REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ftx_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.129 176.094 0.058 0.000 1.182 4 V CA 0.000 62.327 62.300 0.046 0.000 1.235 4 V CB 0.000 31.849 31.823 0.044 0.000 1.184 5 D N 2.897 123.325 120.400 0.048 0.000 2.422 5 D HA 0.251 4.868 4.640 -0.038 0.000 0.227 5 D C 1.393 177.741 176.300 0.081 0.000 1.190 5 D CA 0.506 54.542 54.000 0.060 0.000 0.905 5 D CB 1.724 42.544 40.800 0.034 0.000 1.034 5 D HN 0.905 nan 8.370 nan 0.000 0.507 6 T N -0.195 114.420 114.554 0.101 0.000 3.163 6 T HA -0.054 4.273 4.350 -0.038 0.000 0.260 6 T C 1.632 176.411 174.700 0.131 0.000 1.156 6 T CA 0.083 62.245 62.100 0.104 0.000 1.072 6 T CB -0.435 68.496 68.868 0.105 0.000 0.937 6 T HN 0.398 nan 8.240 nan 0.000 0.528 7 C N 1.207 120.606 119.300 0.165 0.000 2.799 7 C HA 0.493 4.930 4.460 -0.038 0.000 0.267 7 C C 1.339 176.408 174.990 0.132 0.000 1.257 7 C CA -0.569 58.566 59.018 0.195 0.000 1.702 7 C CB -0.971 26.948 27.740 0.297 0.000 1.934 7 C HN 0.640 nan 8.230 nan 0.000 0.594 8 S N -0.193 115.565 115.700 0.097 0.000 2.503 8 S HA 0.634 5.082 4.470 -0.038 0.000 0.301 8 S C 0.191 174.809 174.600 0.030 0.000 1.087 8 S CA -0.537 57.700 58.200 0.061 0.000 1.042 8 S CB 0.746 63.984 63.200 0.063 0.000 1.043 8 S HN 0.396 nan 8.310 nan 0.000 0.489 9 L N 2.748 123.977 121.223 0.010 0.000 2.640 9 L HA 0.399 4.716 4.340 -0.038 0.000 0.230 9 L C 1.235 178.108 176.870 0.004 0.000 1.123 9 L CA -0.190 54.650 54.840 0.000 0.000 0.900 9 L CB -0.424 41.625 42.059 -0.016 0.000 1.146 9 L HN 0.693 nan 8.230 nan 0.000 0.484 10 A N 0.041 122.866 122.820 0.008 0.000 2.296 10 A HA 0.401 4.698 4.320 -0.038 0.000 0.264 10 A C 0.598 178.187 177.584 0.009 0.000 1.097 10 A CA -0.216 51.824 52.037 0.006 0.000 0.811 10 A CB 0.289 19.291 19.000 0.003 0.000 1.072 10 A HN 0.173 nan 8.150 nan 0.000 0.495 11 S N 2.385 118.090 115.700 0.008 0.000 2.563 11 S HA 0.252 4.699 4.470 -0.038 0.000 0.294 11 S C -2.019 172.587 174.600 0.010 0.000 1.279 11 S CA -0.403 57.802 58.200 0.010 0.000 1.069 11 S CB -0.252 62.953 63.200 0.009 0.000 0.828 11 S HN 0.607 nan 8.310 nan 0.000 0.497 12 P HA 0.244 nan 4.420 nan 0.000 0.275 12 P C 0.412 177.717 177.300 0.007 0.000 1.266 12 P CA -0.479 62.627 63.100 0.010 0.000 0.793 12 P CB 0.456 32.164 31.700 0.012 0.000 1.074 13 A N 0.484 123.307 122.820 0.005 0.000 2.067 13 A HA -0.126 4.171 4.320 -0.038 0.000 0.219 13 A C 2.062 179.649 177.584 0.004 0.000 1.158 13 A CA 1.890 53.929 52.037 0.003 0.000 0.661 13 A CB -1.686 17.314 19.000 -0.001 0.000 0.801 13 A HN 0.619 nan 8.150 nan 0.000 0.452 14 S N -0.830 114.874 115.700 0.006 0.000 2.453 14 S HA -0.030 4.417 4.470 -0.038 0.000 0.231 14 S C 1.535 176.139 174.600 0.007 0.000 1.005 14 S CA 1.224 59.428 58.200 0.006 0.000 0.949 14 S CB -0.318 62.887 63.200 0.008 0.000 0.774 14 S HN 0.224 nan 8.310 nan 0.000 0.510 15 V N 0.999 120.918 119.914 0.008 0.000 2.492 15 V HA 0.221 4.318 4.120 -0.038 0.000 0.241 15 V C 1.224 177.323 176.094 0.008 0.000 1.041 15 V CA 0.769 63.074 62.300 0.008 0.000 1.057 15 V CB -0.108 31.721 31.823 0.009 0.000 0.711 15 V HN 0.933 nan 8.190 nan 0.000 0.468 16 C N -0.364 118.941 119.300 0.008 0.000 3.307 16 C HA 0.757 5.195 4.460 -0.038 0.000 0.333 16 C C -1.094 173.901 174.990 0.008 0.000 1.291 16 C CA -1.285 57.738 59.018 0.008 0.000 1.273 16 C CB 1.535 29.281 27.740 0.009 0.000 1.580 16 C HN 0.428 nan 8.230 nan 0.000 0.481 17 R N 1.143 121.649 120.500 0.009 0.000 2.574 17 R HA 0.620 4.937 4.340 -0.038 0.000 0.288 17 R C -0.890 175.419 176.300 0.014 0.000 1.004 17 R CA -0.374 55.732 56.100 0.010 0.000 0.895 17 R CB 2.242 32.547 30.300 0.009 0.000 1.191 17 R HN 0.839 nan 8.270 nan 0.000 0.444 18 T N 3.667 118.229 114.554 0.014 0.000 2.799 18 T HA 0.084 4.411 4.350 -0.038 0.000 0.296 18 T C 0.974 175.694 174.700 0.034 0.000 0.947 18 T CA -0.289 61.824 62.100 0.020 0.000 1.141 18 T CB 0.721 69.592 68.868 0.006 0.000 0.891 18 T HN 0.248 nan 8.240 nan 0.000 0.533 19 K N 1.650 122.084 120.400 0.057 0.000 2.276 19 K HA 0.147 4.444 4.320 -0.038 0.000 0.198 19 K C 0.552 177.242 176.600 0.150 0.000 1.052 19 K CA 0.725 57.059 56.287 0.078 0.000 0.984 19 K CB 0.115 32.654 32.500 0.065 0.000 0.836 19 K HN 0.744 nan 8.250 nan 0.000 0.490 20 H N -1.279 117.814 119.070 0.039 0.000 3.046 20 H HA 0.494 5.029 4.556 -0.036 0.000 0.363 20 H C -1.965 173.412 175.328 0.081 0.000 1.203 20 H CA -1.042 55.047 56.048 0.068 0.000 1.169 20 H CB 1.382 31.182 29.762 0.063 0.000 1.851 20 H HN -0.088 nan 8.280 nan 0.000 0.546 21 L N 4.078 125.024 121.223 -0.462 0.000 2.356 21 L HA 0.396 4.713 4.340 -0.038 0.000 0.277 21 L C -1.540 175.180 176.870 -0.249 0.000 0.996 21 L CA -0.358 54.341 54.840 -0.235 0.000 0.822 21 L CB 1.333 43.283 42.059 -0.182 0.000 1.256 21 L HN 0.806 nan 8.230 nan 0.000 0.413 22 H N 5.718 124.780 119.070 -0.015 0.000 2.551 22 H HA 0.426 4.959 4.556 -0.037 0.000 0.321 22 H C -1.650 173.734 175.328 0.093 0.000 1.028 22 H CA -0.749 55.362 56.048 0.104 0.000 1.215 22 H CB 1.794 31.675 29.762 0.200 0.000 1.414 22 H HN 0.687 nan 8.280 nan 0.000 0.480 23 L N 6.324 127.311 121.223 -0.394 0.000 2.296 23 L HA 0.426 4.743 4.340 -0.038 0.000 0.286 23 L C -0.806 175.880 176.870 -0.307 0.000 1.023 23 L CA -0.403 54.308 54.840 -0.216 0.000 0.812 23 L CB 0.948 42.948 42.059 -0.099 0.000 1.223 23 L HN 0.598 nan 8.230 nan 0.000 0.421 24 R N 5.248 125.666 120.500 -0.136 0.000 2.409 24 R HA 0.680 4.997 4.340 -0.038 0.000 0.313 24 R C -1.134 175.154 176.300 -0.021 0.000 0.953 24 R CA -0.553 55.514 56.100 -0.054 0.000 0.849 24 R CB 1.229 31.540 30.300 0.018 0.000 1.171 24 R HN 0.909 nan 8.270 nan 0.000 0.458 25 C N -0.808 118.488 119.300 -0.007 0.000 3.291 25 C HA 0.798 5.235 4.460 -0.038 0.000 0.316 25 C C -0.447 174.538 174.990 -0.007 0.000 1.391 25 C CA -0.969 58.026 59.018 -0.038 0.000 1.394 25 C CB 1.965 29.691 27.740 -0.023 0.000 1.744 25 C HN 0.672 nan 8.230 nan 0.000 0.461 26 S N 0.213 115.894 115.700 -0.031 0.000 2.521 26 S HA 0.732 5.179 4.470 -0.038 0.000 0.295 26 S C -1.103 173.493 174.600 -0.006 0.000 1.098 26 S CA -0.333 57.867 58.200 -0.001 0.000 0.999 26 S CB 1.330 64.523 63.200 -0.011 0.000 1.034 26 S HN 1.025 nan 8.310 nan 0.000 0.483 27 V N 4.763 124.684 119.914 0.010 0.000 2.348 27 V HA 0.365 4.462 4.120 -0.038 0.000 0.270 27 V C -0.250 175.822 176.094 -0.036 0.000 1.037 27 V CA -0.645 61.637 62.300 -0.029 0.000 0.872 27 V CB 1.217 32.960 31.823 -0.133 0.000 1.002 27 V HN 0.847 nan 8.190 nan 0.000 0.464 28 D N 4.009 124.384 120.400 -0.043 0.000 2.454 28 D HA 0.292 4.909 4.640 -0.038 0.000 0.225 28 D C 0.528 176.744 176.300 -0.140 0.000 1.081 28 D CA -0.420 53.552 54.000 -0.047 0.000 0.864 28 D CB 0.950 41.709 40.800 -0.067 0.000 1.040 28 D HN 0.342 nan 8.370 nan 0.000 0.517 29 F N 1.318 121.316 119.950 0.080 0.000 2.407 29 F HA -0.083 4.420 4.527 -0.041 0.000 0.299 29 F C 2.445 178.191 175.800 -0.091 0.000 1.097 29 F CA 0.741 58.779 58.000 0.065 0.000 1.422 29 F CB -0.021 39.092 39.000 0.188 0.000 1.067 29 F HN 0.314 nan 8.300 nan 0.000 0.539 30 T N -0.336 114.265 114.554 0.079 0.000 2.777 30 T HA -0.132 4.195 4.350 -0.038 0.000 0.266 30 T C 1.910 176.546 174.700 -0.106 0.000 1.040 30 T CA 1.276 63.377 62.100 0.002 0.000 1.141 30 T CB -0.134 68.740 68.868 0.011 0.000 0.868 30 T HN 0.224 nan 8.240 nan 0.000 0.444 31 R N 0.214 120.609 120.500 -0.175 0.000 2.312 31 R HA 0.254 4.572 4.340 -0.038 0.000 0.205 31 R C 0.043 176.076 176.300 -0.444 0.000 0.904 31 R CA -0.140 55.818 56.100 -0.236 0.000 1.052 31 R CB 0.318 30.515 30.300 -0.172 0.000 1.014 31 R HN 0.167 nan 8.270 nan 0.000 0.503 32 R N 1.277 121.331 120.500 -0.744 0.000 3.267 32 R HA -0.123 4.195 4.340 -0.038 0.000 0.254 32 R C -0.720 174.868 176.300 -1.186 0.000 0.993 32 R CA 1.288 56.359 56.100 -1.715 0.000 0.670 32 R CB -2.668 26.739 30.300 -1.489 0.000 1.125 32 R HN 0.413 nan 8.270 nan 0.000 0.434 33 T N -2.618 111.578 114.554 -0.598 0.000 2.900 33 T HA 0.683 5.010 4.350 -0.038 0.000 0.295 33 T C -0.205 174.544 174.700 0.080 0.000 1.044 33 T CA -1.150 60.873 62.100 -0.128 0.000 0.995 33 T CB 2.332 71.125 68.868 -0.125 0.000 1.072 33 T HN 0.063 nan 8.240 nan 0.000 0.473 34 L N 2.153 123.464 121.223 0.148 0.000 2.295 34 L HA 0.646 4.963 4.340 -0.038 0.000 0.285 34 L C 0.216 177.027 176.870 -0.099 0.000 1.035 34 L CA 0.093 54.972 54.840 0.064 0.000 0.806 34 L CB 1.806 43.938 42.059 0.122 0.000 1.214 34 L HN 0.942 nan 8.230 nan 0.000 0.426 35 T N 2.404 116.838 114.554 -0.200 0.000 2.848 35 T HA 0.882 5.209 4.350 -0.038 0.000 0.285 35 T C 0.048 174.486 174.700 -0.437 0.000 0.995 35 T CA -0.258 61.628 62.100 -0.357 0.000 0.970 35 T CB 1.794 70.542 68.868 -0.199 0.000 0.976 35 T HN 0.867 nan 8.240 nan 0.000 0.441 36 G N 1.626 109.999 108.800 -0.713 0.000 2.452 36 G HA2 0.524 4.461 3.960 -0.038 0.000 0.224 36 G HA3 0.524 4.461 3.960 -0.038 0.000 0.224 36 G C -1.144 173.525 174.900 -0.385 0.000 1.208 36 G CA -0.172 44.667 45.100 -0.434 0.000 0.946 36 G HN 0.950 nan 8.290 nan 0.000 0.481 37 T N -2.053 112.463 114.554 -0.063 0.000 2.881 37 T HA 0.787 5.115 4.350 -0.038 0.000 0.290 37 T C -0.382 174.469 174.700 0.253 0.000 1.000 37 T CA 0.279 62.460 62.100 0.135 0.000 0.978 37 T CB 1.786 70.703 68.868 0.082 0.000 0.997 37 T HN 1.947 nan 8.240 nan 0.000 0.443 38 A N 2.379 125.381 122.820 0.303 0.000 2.256 38 A HA 0.803 5.100 4.320 -0.038 0.000 0.317 38 A C 0.386 178.020 177.584 0.083 0.000 1.318 38 A CA -0.864 51.249 52.037 0.128 0.000 0.894 38 A CB 0.059 19.040 19.000 -0.031 0.000 1.165 38 A HN 1.418 nan 8.150 nan 0.000 0.525 39 A N 3.855 126.736 122.820 0.102 0.000 2.294 39 A HA 0.608 4.905 4.320 -0.038 0.000 0.316 39 A C -0.319 177.323 177.584 0.098 0.000 1.359 39 A CA -0.303 51.802 52.037 0.114 0.000 0.956 39 A CB -0.200 18.905 19.000 0.175 0.000 1.155 39 A HN 0.805 nan 8.150 nan 0.000 0.544 40 L N 2.821 124.078 121.223 0.057 0.000 2.264 40 L HA 0.314 4.631 4.340 -0.038 0.000 0.289 40 L C 0.173 177.083 176.870 0.068 0.000 1.044 40 L CA -0.309 54.557 54.840 0.044 0.000 0.807 40 L CB 1.405 43.467 42.059 0.005 0.000 1.192 40 L HN 0.579 nan 8.230 nan 0.000 0.425 41 T N 3.246 117.861 114.554 0.102 0.000 2.729 41 T HA 0.359 4.687 4.350 -0.038 0.000 0.296 41 T C 0.055 174.792 174.700 0.061 0.000 0.928 41 T CA -0.276 61.877 62.100 0.089 0.000 1.045 41 T CB 0.962 69.901 68.868 0.119 0.000 0.902 41 T HN 0.199 nan 8.240 nan 0.000 0.500 42 V N 4.357 124.295 119.914 0.040 0.000 2.495 42 V HA 0.422 4.520 4.120 -0.038 0.000 0.298 42 V C -0.039 176.068 176.094 0.021 0.000 1.031 42 V CA -0.927 61.389 62.300 0.027 0.000 0.871 42 V CB 1.853 33.688 31.823 0.020 0.000 0.988 42 V HN 0.796 nan 8.190 nan 0.000 0.432 43 Q N 2.703 122.514 119.800 0.018 0.000 2.325 43 Q HA 0.440 4.757 4.340 -0.038 0.000 0.262 43 Q C -0.104 175.902 176.000 0.010 0.000 0.968 43 Q CA -0.221 55.590 55.803 0.012 0.000 0.877 43 Q CB 1.569 30.313 28.738 0.010 0.000 1.253 43 Q HN 0.804 nan 8.270 nan 0.000 0.448 44 S N 2.881 118.586 115.700 0.009 0.000 2.549 44 S HA 0.033 4.480 4.470 -0.038 0.000 0.283 44 S C 0.438 175.042 174.600 0.006 0.000 1.320 44 S CA -0.038 58.167 58.200 0.008 0.000 1.058 44 S CB 0.626 63.830 63.200 0.008 0.000 0.882 44 S HN 0.730 nan 8.310 nan 0.000 0.498 45 Q N 2.470 122.273 119.800 0.006 0.000 2.219 45 Q HA 0.336 4.653 4.340 -0.038 0.000 0.209 45 Q C -0.338 175.665 176.000 0.005 0.000 0.854 45 Q CA 0.305 56.111 55.803 0.005 0.000 0.960 45 Q CB 0.494 29.235 28.738 0.005 0.000 1.116 45 Q HN 0.716 nan 8.270 nan 0.000 0.500 46 E N 0.549 120.752 120.200 0.006 0.000 2.317 46 E HA 0.224 4.551 4.350 -0.038 0.000 0.270 46 E C -1.383 175.220 176.600 0.005 0.000 0.885 46 E CA -0.668 55.735 56.400 0.006 0.000 0.760 46 E CB 1.754 31.458 29.700 0.007 0.000 1.227 46 E HN -0.065 nan 8.360 nan 0.000 0.434 47 D N 0.875 121.278 120.400 0.005 0.000 2.399 47 D HA -0.007 4.610 4.640 -0.038 0.000 0.241 47 D C 0.080 176.383 176.300 0.005 0.000 1.133 47 D CA 0.563 54.566 54.000 0.005 0.000 0.890 47 D CB 0.384 41.187 40.800 0.004 0.000 1.201 47 D HN 0.454 nan 8.370 nan 0.000 0.432 48 N N 1.256 119.960 118.700 0.006 0.000 2.740 48 N HA -0.213 4.504 4.740 -0.038 0.000 0.248 48 N C -1.370 174.144 175.510 0.008 0.000 1.062 48 N CA 0.195 53.248 53.050 0.006 0.000 0.704 48 N CB -1.164 37.326 38.487 0.006 0.000 0.968 48 N HN 0.397 nan 8.380 nan 0.000 0.547 49 L N 0.511 121.739 121.223 0.008 0.000 2.313 49 L HA 0.380 4.697 4.340 -0.038 0.000 0.282 49 L C 1.257 178.134 176.870 0.011 0.000 1.092 49 L CA 0.337 55.183 54.840 0.010 0.000 0.831 49 L CB 0.717 42.782 42.059 0.010 0.000 1.159 49 L HN 0.250 nan 8.230 nan 0.000 0.442 50 R N 1.882 122.389 120.500 0.013 0.000 2.469 50 R HA 0.283 4.600 4.340 -0.038 0.000 0.250 50 R C -0.330 175.981 176.300 0.018 0.000 0.909 50 R CA 0.475 56.584 56.100 0.014 0.000 1.050 50 R CB 0.540 30.847 30.300 0.013 0.000 1.256 50 R HN 0.789 nan 8.270 nan 0.000 0.550 51 S N 0.467 116.178 115.700 0.018 0.000 2.625 51 S HA 0.696 5.144 4.470 -0.038 0.000 0.271 51 S C -1.308 173.304 174.600 0.020 0.000 1.161 51 S CA -0.979 57.234 58.200 0.022 0.000 0.820 51 S CB 2.144 65.359 63.200 0.024 0.000 1.137 51 S HN 0.041 nan 8.310 nan 0.000 0.470 52 L N -1.254 119.982 121.223 0.023 0.000 2.568 52 L HA 0.915 5.232 4.340 -0.038 0.000 0.257 52 L C -1.690 175.192 176.870 0.019 0.000 1.024 52 L CA -0.928 53.922 54.840 0.018 0.000 0.854 52 L CB 0.581 42.648 42.059 0.014 0.000 1.460 52 L HN 0.657 nan 8.230 nan 0.000 0.409 53 V N 2.030 121.952 119.914 0.014 0.000 2.604 53 V HA 0.629 4.726 4.120 -0.038 0.000 0.305 53 V C 0.094 176.189 176.094 0.002 0.000 1.043 53 V CA -0.484 61.824 62.300 0.012 0.000 0.888 53 V CB 2.008 33.839 31.823 0.013 0.000 0.995 53 V HN 0.681 nan 8.190 nan 0.000 0.429 54 L N 2.361 123.581 121.223 -0.005 0.000 2.333 54 L HA 0.604 4.921 4.340 -0.038 0.000 0.269 54 L C -0.386 176.470 176.870 -0.022 0.000 1.010 54 L CA -0.844 53.983 54.840 -0.021 0.000 0.818 54 L CB 1.994 44.028 42.059 -0.042 0.000 1.306 54 L HN 0.543 nan 8.230 nan 0.000 0.430 55 D N 1.398 121.781 120.400 -0.027 0.000 2.389 55 D HA 0.319 4.936 4.640 -0.038 0.000 0.247 55 D C -0.004 176.268 176.300 -0.047 0.000 1.128 55 D CA 0.395 54.378 54.000 -0.029 0.000 0.884 55 D CB 1.709 42.498 40.800 -0.018 0.000 1.194 55 D HN 0.629 nan 8.370 nan 0.000 0.441 56 T N -1.116 113.414 114.554 -0.039 0.000 2.864 56 T HA 0.592 4.919 4.350 -0.038 0.000 0.299 56 T C -0.747 173.938 174.700 -0.024 0.000 1.166 56 T CA -1.054 61.019 62.100 -0.046 0.000 1.007 56 T CB 2.629 71.472 68.868 -0.042 0.000 1.219 56 T HN 0.281 nan 8.240 nan 0.000 0.506 57 K N 0.925 121.317 120.400 -0.013 0.000 2.695 57 K HA 0.324 4.621 4.320 -0.038 0.000 0.255 57 K C -1.099 175.516 176.600 0.025 0.000 1.016 57 K CA -0.440 55.853 56.287 0.009 0.000 0.928 57 K CB 0.683 33.196 32.500 0.023 0.000 1.235 57 K HN 0.801 nan 8.250 nan 0.000 0.467 58 D N 2.435 122.851 120.400 0.026 0.000 2.772 58 D HA -0.200 4.417 4.640 -0.038 0.000 0.233 58 D C -0.455 175.873 176.300 0.047 0.000 1.143 58 D CA 1.056 55.077 54.000 0.034 0.000 0.700 58 D CB -0.703 40.120 40.800 0.037 0.000 1.076 58 D HN 0.444 nan 8.370 nan 0.000 0.430 59 L N 0.170 121.421 121.223 0.047 0.000 2.325 59 L HA 0.357 4.674 4.340 -0.038 0.000 0.279 59 L C 0.910 177.829 176.870 0.082 0.000 1.054 59 L CA -0.382 54.505 54.840 0.078 0.000 0.804 59 L CB 1.644 43.733 42.059 0.050 0.000 1.200 59 L HN -0.215 nan 8.230 nan 0.000 0.436 60 T N 3.831 118.447 114.554 0.103 0.000 2.733 60 T HA 0.445 4.772 4.350 -0.038 0.000 0.294 60 T C 0.048 174.811 174.700 0.105 0.000 0.956 60 T CA -0.385 61.767 62.100 0.087 0.000 0.987 60 T CB 0.688 69.590 68.868 0.057 0.000 0.920 60 T HN 0.167 nan 8.240 nan 0.000 0.470 61 I N 3.352 123.979 120.570 0.095 0.000 2.331 61 I HA 0.265 4.412 4.170 -0.038 0.000 0.292 61 I C 1.365 177.531 176.117 0.082 0.000 0.998 61 I CA -0.362 60.966 61.300 0.047 0.000 1.267 61 I CB 1.260 39.202 38.000 -0.096 0.000 1.386 61 I HN 0.798 nan 8.210 nan 0.000 0.476 62 E N 6.558 126.787 120.200 0.048 0.000 2.075 62 E HA -0.004 4.323 4.350 -0.038 0.000 0.190 62 E C 0.069 176.726 176.600 0.097 0.000 0.969 62 E CA 0.845 57.285 56.400 0.067 0.000 0.815 62 E CB 0.660 30.376 29.700 0.027 0.000 0.776 62 E HN 0.725 nan 8.360 nan 0.000 0.457 63 K N -1.623 118.788 120.400 0.019 0.000 2.658 63 K HA 0.425 4.722 4.320 -0.038 0.000 0.293 63 K C -1.624 174.925 176.600 -0.085 0.000 1.026 63 K CA -0.906 55.407 56.287 0.043 0.000 0.871 63 K CB 1.842 34.387 32.500 0.075 0.000 1.524 63 K HN -0.112 nan 8.250 nan 0.000 0.400 64 V N 1.353 121.244 119.914 -0.037 0.000 2.525 64 V HA 0.406 4.503 4.120 -0.038 0.000 0.299 64 V C -1.071 175.039 176.094 0.028 0.000 1.034 64 V CA -0.790 61.478 62.300 -0.052 0.000 0.863 64 V CB 1.704 33.463 31.823 -0.108 0.000 0.999 64 V HN 0.574 nan 8.190 nan 0.000 0.423 65 V N 6.523 126.451 119.914 0.024 0.000 2.495 65 V HA 0.614 4.711 4.120 -0.038 0.000 0.298 65 V C -0.353 175.760 176.094 0.033 0.000 1.031 65 V CA -0.382 61.939 62.300 0.035 0.000 0.871 65 V CB 1.944 33.787 31.823 0.034 0.000 0.988 65 V HN 0.713 nan 8.190 nan 0.000 0.432 66 I N 3.905 124.495 120.570 0.034 0.000 2.686 66 I HA 0.464 4.611 4.170 -0.038 0.000 0.295 66 I C -0.055 176.078 176.117 0.027 0.000 1.114 66 I CA -0.852 60.466 61.300 0.030 0.000 1.038 66 I CB 2.277 40.295 38.000 0.030 0.000 1.238 66 I HN 0.624 nan 8.210 nan 0.000 0.420 67 N N 4.207 122.921 118.700 0.023 0.000 2.701 67 N HA -0.221 4.496 4.740 -0.038 0.000 0.250 67 N C 0.915 176.436 175.510 0.019 0.000 1.046 67 N CA 1.378 54.439 53.050 0.019 0.000 0.733 67 N CB -1.071 37.426 38.487 0.017 0.000 0.973 67 N HN 1.198 nan 8.380 nan 0.000 0.541 68 G N -1.772 107.041 108.800 0.022 0.000 2.162 68 G HA2 -0.324 3.613 3.960 -0.038 0.000 0.260 68 G HA3 -0.324 3.613 3.960 -0.038 0.000 0.260 68 G C -0.234 174.680 174.900 0.023 0.000 0.976 68 G CA 0.680 45.792 45.100 0.021 0.000 0.655 68 G HN 0.502 nan 8.290 nan 0.000 0.533 69 Q N 0.144 119.960 119.800 0.026 0.000 2.394 69 Q HA 0.475 4.792 4.340 -0.038 0.000 0.273 69 Q C -0.167 175.856 176.000 0.038 0.000 1.089 69 Q CA -0.688 55.133 55.803 0.029 0.000 0.812 69 Q CB 1.665 30.418 28.738 0.026 0.000 1.353 69 Q HN 0.598 nan 8.270 nan 0.000 0.438 70 E N 0.896 121.122 120.200 0.045 0.000 2.373 70 E HA 0.299 4.626 4.350 -0.038 0.000 0.267 70 E C 0.000 176.643 176.600 0.071 0.000 1.032 70 E CA -0.280 56.158 56.400 0.064 0.000 0.889 70 E CB 1.038 30.781 29.700 0.071 0.000 0.984 70 E HN 0.403 nan 8.360 nan 0.000 0.425 71 V N -0.691 119.283 119.914 0.100 0.000 3.126 71 V HA 0.532 4.629 4.120 -0.038 0.000 0.314 71 V C -0.822 175.365 176.094 0.154 0.000 1.138 71 V CA -1.336 61.024 62.300 0.100 0.000 1.034 71 V CB 1.828 33.702 31.823 0.085 0.000 1.075 71 V HN 0.373 nan 8.190 nan 0.000 0.442 72 K N 2.400 122.862 120.400 0.103 0.000 2.298 72 K HA 0.606 4.903 4.320 -0.038 0.000 0.280 72 K C -0.685 176.006 176.600 0.152 0.000 1.032 72 K CA 0.194 56.520 56.287 0.064 0.000 0.958 72 K CB 0.434 32.936 32.500 0.003 0.000 0.978 72 K HN 0.898 nan 8.250 nan 0.000 0.472 73 Y N -1.336 118.971 120.300 0.010 0.000 2.655 73 Y HA 0.817 5.345 4.550 -0.037 0.000 0.336 73 Y C -1.366 174.539 175.900 0.008 0.000 1.154 73 Y CA -1.725 56.380 58.100 0.009 0.000 1.055 73 Y CB 1.403 39.870 38.460 0.012 0.000 1.295 73 Y HN 0.475 nan 8.280 nan 0.000 0.465 74 A N 2.027 124.903 122.820 0.094 0.000 2.459 74 A HA 0.676 4.973 4.320 -0.038 0.000 0.296 74 A C -2.082 175.568 177.584 0.111 0.000 1.039 74 A CA -0.741 51.297 52.037 0.002 0.000 0.698 74 A CB 1.171 20.159 19.000 -0.020 0.000 1.261 74 A HN 0.802 nan 8.150 nan 0.000 0.405 75 L N 2.729 124.009 121.223 0.094 0.000 2.264 75 L HA 0.554 4.872 4.340 -0.038 0.000 0.289 75 L C 1.206 178.100 176.870 0.039 0.000 1.044 75 L CA -0.331 54.562 54.840 0.088 0.000 0.807 75 L CB 1.586 43.706 42.059 0.102 0.000 1.192 75 L HN 0.919 nan 8.230 nan 0.000 0.425 76 G N 1.976 110.793 108.800 0.029 0.000 2.653 76 G HA2 0.134 4.071 3.960 -0.038 0.000 0.265 76 G HA3 0.134 4.071 3.960 -0.038 0.000 0.265 76 G C -0.372 174.530 174.900 0.005 0.000 1.237 76 G CA -0.445 44.661 45.100 0.011 0.000 0.946 76 G HN 0.661 nan 8.290 nan 0.000 0.522 77 E N -0.598 119.600 120.200 -0.003 0.000 2.398 77 E HA 0.126 4.453 4.350 -0.038 0.000 0.263 77 E C 0.687 177.278 176.600 -0.016 0.000 1.046 77 E CA -0.457 55.939 56.400 -0.007 0.000 0.908 77 E CB 0.561 30.256 29.700 -0.009 0.000 0.963 77 E HN 0.384 nan 8.360 nan 0.000 0.431 78 R N 2.693 123.183 120.500 -0.017 0.000 2.570 78 R HA -0.044 4.273 4.340 -0.038 0.000 0.277 78 R C -0.346 175.924 176.300 -0.050 0.000 1.039 78 R CA 0.546 56.627 56.100 -0.031 0.000 1.065 78 R CB 0.422 30.709 30.300 -0.021 0.000 0.964 78 R HN 0.598 nan 8.270 nan 0.000 0.428 79 Q N 3.064 122.813 119.800 -0.086 0.000 2.788 79 Q HA 0.115 4.432 4.340 -0.038 0.000 0.278 79 Q C -0.028 175.841 176.000 -0.219 0.000 1.126 79 Q CA -0.235 55.490 55.803 -0.131 0.000 1.017 79 Q CB 1.243 29.895 28.738 -0.143 0.000 1.219 79 Q HN 0.948 nan 8.270 nan 0.000 0.503 80 S N 0.600 116.217 115.700 -0.137 0.000 3.938 80 S HA -0.354 4.093 4.470 -0.038 0.000 0.624 80 S C 0.912 175.418 174.600 -0.155 0.000 2.186 80 S CA 1.976 60.105 58.200 -0.118 0.000 4.144 80 S CB -1.059 62.070 63.200 -0.118 0.000 0.230 80 S HN 0.827 nan 8.310 nan 0.000 0.755 81 Y N 0.870 121.168 120.300 -0.003 0.000 2.571 81 Y HA 0.361 4.888 4.550 -0.039 0.000 0.294 81 Y C 1.982 177.862 175.900 -0.034 0.000 1.141 81 Y CA 1.113 59.205 58.100 -0.014 0.000 1.308 81 Y CB -0.499 37.947 38.460 -0.024 0.000 1.002 81 Y HN 0.387 nan 8.280 nan 0.000 0.551 82 K N 0.958 121.006 120.400 -0.588 0.000 2.365 82 K HA 0.222 4.519 4.320 -0.038 0.000 0.199 82 K C 1.332 177.850 176.600 -0.136 0.000 1.045 82 K CA 0.590 56.701 56.287 -0.294 0.000 0.962 82 K CB -0.246 32.053 32.500 -0.336 0.000 0.759 82 K HN 0.626 nan 8.250 nan 0.000 0.469 83 G N 0.478 109.207 108.800 -0.118 0.000 2.542 83 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.235 83 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.235 83 G C -0.751 174.116 174.900 -0.056 0.000 1.286 83 G CA -0.440 44.626 45.100 -0.058 0.000 0.904 83 G HN 0.150 nan 8.290 nan 0.000 0.577 84 S N 3.011 118.693 115.700 -0.030 0.000 2.552 84 S HA 0.699 5.146 4.470 -0.038 0.000 0.314 84 S C -2.535 172.059 174.600 -0.010 0.000 1.099 84 S CA -0.618 57.572 58.200 -0.017 0.000 1.070 84 S CB 2.610 65.811 63.200 0.001 0.000 0.998 84 S HN 0.737 nan 8.310 nan 0.000 0.474 85 P HA 0.170 nan 4.420 nan 0.000 0.276 85 P C -0.972 176.341 177.300 0.021 0.000 1.230 85 P CA -0.369 62.732 63.100 0.001 0.000 0.776 85 P CB 0.539 32.238 31.700 -0.001 0.000 0.888 86 M N 2.729 122.343 119.600 0.023 0.000 2.078 86 M HA 0.272 4.729 4.480 -0.038 0.000 0.320 86 M C -0.329 176.005 176.300 0.057 0.000 0.969 86 M CA -0.517 54.815 55.300 0.053 0.000 0.929 86 M CB 0.966 33.583 32.600 0.028 0.000 1.504 86 M HN 0.302 nan 8.290 nan 0.000 0.419 87 E N 5.084 125.333 120.200 0.081 0.000 2.200 87 E HA 0.456 4.784 4.350 -0.038 0.000 0.283 87 E C -1.439 175.227 176.600 0.109 0.000 1.015 87 E CA -0.433 56.009 56.400 0.070 0.000 0.819 87 E CB 1.191 30.921 29.700 0.050 0.000 1.081 87 E HN 0.722 nan 8.360 nan 0.000 0.397 88 I N 2.921 123.541 120.570 0.084 0.000 2.378 88 I HA 0.170 4.317 4.170 -0.038 0.000 0.291 88 I C -0.274 175.886 176.117 0.071 0.000 0.992 88 I CA -0.601 60.759 61.300 0.100 0.000 1.154 88 I CB 2.040 40.077 38.000 0.062 0.000 1.315 88 I HN 0.355 nan 8.210 nan 0.000 0.448 89 S N 7.013 122.760 115.700 0.078 0.000 2.416 89 S HA 0.432 4.879 4.470 -0.038 0.000 0.287 89 S C -0.009 174.618 174.600 0.046 0.000 1.139 89 S CA -0.593 57.638 58.200 0.051 0.000 1.058 89 S CB 0.149 63.374 63.200 0.042 0.000 0.967 89 S HN 0.325 nan 8.310 nan 0.000 0.495 90 L N 5.929 127.173 121.223 0.034 0.000 2.416 90 L HA 0.217 4.534 4.340 -0.038 0.000 0.272 90 L C -0.834 176.052 176.870 0.026 0.000 1.161 90 L CA -1.459 53.399 54.840 0.030 0.000 0.845 90 L CB 0.396 42.469 42.059 0.023 0.000 1.119 90 L HN 0.439 nan 8.230 nan 0.000 0.464 91 P HA 0.025 nan 4.420 nan 0.000 0.225 91 P C 0.134 177.445 177.300 0.017 0.000 1.156 91 P CA 1.130 64.244 63.100 0.022 0.000 0.787 91 P CB 0.581 32.295 31.700 0.023 0.000 0.802 92 I N -0.545 120.035 120.570 0.016 0.000 2.534 92 I HA 0.411 4.558 4.170 -0.038 0.000 0.288 92 I C -0.092 176.032 176.117 0.012 0.000 1.077 92 I CA -1.550 59.758 61.300 0.013 0.000 1.051 92 I CB 2.196 40.202 38.000 0.011 0.000 1.234 92 I HN -0.204 nan 8.210 nan 0.000 0.425 93 A N 7.280 130.106 122.820 0.010 0.000 2.540 93 A HA 0.456 4.753 4.320 -0.038 0.000 0.239 93 A C -0.310 177.280 177.584 0.009 0.000 1.061 93 A CA 0.274 52.317 52.037 0.010 0.000 0.758 93 A CB 0.105 19.110 19.000 0.008 0.000 0.991 93 A HN 0.671 nan 8.150 nan 0.000 0.502 94 L N 2.468 123.696 121.223 0.009 0.000 2.322 94 L HA 0.458 4.775 4.340 -0.038 0.000 0.279 94 L C 0.887 177.761 176.870 0.006 0.000 1.036 94 L CA -0.570 54.274 54.840 0.008 0.000 0.807 94 L CB 1.813 43.877 42.059 0.009 0.000 1.226 94 L HN 0.907 nan 8.230 nan 0.000 0.433 95 S N 1.348 117.051 115.700 0.005 0.000 2.669 95 S HA 0.291 4.739 4.470 -0.038 0.000 0.270 95 S C -0.251 174.351 174.600 0.003 0.000 1.225 95 S CA -0.870 57.332 58.200 0.004 0.000 0.991 95 S CB 1.388 64.589 63.200 0.002 0.000 0.987 95 S HN 0.589 nan 8.310 nan 0.000 0.552 96 K N 0.658 121.060 120.400 0.003 0.000 2.451 96 K HA 0.008 4.305 4.320 -0.038 0.000 0.280 96 K C -0.129 176.471 176.600 0.001 0.000 1.020 96 K CA 0.381 56.669 56.287 0.002 0.000 1.008 96 K CB -0.190 32.311 32.500 0.002 0.000 0.917 96 K HN 0.712 nan 8.250 nan 0.000 0.478 97 N N 1.175 119.876 118.700 0.001 0.000 2.965 97 N HA -0.226 4.491 4.740 -0.038 0.000 0.232 97 N C -0.533 174.977 175.510 0.000 0.000 0.913 97 N CA 0.959 54.009 53.050 -0.000 0.000 0.981 97 N CB -0.908 37.578 38.487 -0.003 0.000 1.077 97 N HN 0.793 nan 8.380 nan 0.000 0.589 98 Q N 1.138 120.939 119.800 0.002 0.000 2.352 98 Q HA 0.173 4.491 4.340 -0.038 0.000 0.260 98 Q C -0.574 175.429 176.000 0.005 0.000 0.976 98 Q CA 0.455 56.259 55.803 0.002 0.000 0.881 98 Q CB 0.570 29.310 28.738 0.003 0.000 1.235 98 Q HN 0.171 nan 8.270 nan 0.000 0.419 99 E N 3.928 124.130 120.200 0.004 0.000 2.195 99 E HA 0.498 4.825 4.350 -0.038 0.000 0.271 99 E C -0.579 176.028 176.600 0.011 0.000 0.923 99 E CA -0.555 55.850 56.400 0.009 0.000 0.790 99 E CB 1.546 31.251 29.700 0.007 0.000 1.155 99 E HN 0.589 nan 8.360 nan 0.000 0.402 100 I N -2.172 118.408 120.570 0.016 0.000 3.239 100 I HA 0.664 4.811 4.170 -0.038 0.000 0.314 100 I C -0.962 175.171 176.117 0.027 0.000 1.126 100 I CA -1.311 60.000 61.300 0.018 0.000 0.973 100 I CB 1.840 39.851 38.000 0.018 0.000 1.252 100 I HN 0.144 nan 8.210 nan 0.000 0.463 101 V N 3.299 123.230 119.914 0.029 0.000 2.448 101 V HA 0.485 4.582 4.120 -0.038 0.000 0.295 101 V C -0.155 175.962 176.094 0.037 0.000 1.025 101 V CA -0.357 61.967 62.300 0.041 0.000 0.859 101 V CB 1.441 33.291 31.823 0.046 0.000 0.988 101 V HN 0.460 nan 8.190 nan 0.000 0.431 102 I N 3.938 124.530 120.570 0.037 0.000 2.355 102 I HA 0.433 4.580 4.170 -0.038 0.000 0.288 102 I C 0.133 176.270 176.117 0.032 0.000 0.999 102 I CA -0.277 61.039 61.300 0.028 0.000 1.163 102 I CB 1.535 39.544 38.000 0.015 0.000 1.316 102 I HN 0.655 nan 8.210 nan 0.000 0.454 103 E N 7.910 128.131 120.200 0.036 0.000 2.081 103 E HA 0.460 4.788 4.350 -0.038 0.000 0.276 103 E C -1.124 175.495 176.600 0.031 0.000 0.950 103 E CA -0.594 55.834 56.400 0.048 0.000 0.776 103 E CB 1.060 30.796 29.700 0.059 0.000 1.094 103 E HN 0.534 nan 8.360 nan 0.000 0.402 104 I N 3.282 123.878 120.570 0.043 0.000 2.339 104 I HA 0.172 4.319 4.170 -0.038 0.000 0.290 104 I C -0.109 176.093 176.117 0.142 0.000 0.994 104 I CA -0.589 60.728 61.300 0.029 0.000 1.191 104 I CB 1.913 39.895 38.000 -0.029 0.000 1.343 104 I HN 0.324 nan 8.210 nan 0.000 0.458 105 S N 6.895 122.641 115.700 0.077 0.000 2.465 105 S HA 0.638 5.085 4.470 -0.038 0.000 0.279 105 S C -0.515 174.151 174.600 0.109 0.000 1.201 105 S CA -0.442 57.795 58.200 0.061 0.000 1.053 105 S CB 0.270 63.471 63.200 0.002 0.000 0.953 105 S HN 0.477 nan 8.310 nan 0.000 0.488 106 F N 0.553 120.476 119.950 -0.045 0.000 2.685 106 F HA 0.831 5.334 4.527 -0.039 0.000 0.315 106 F C -0.882 174.903 175.800 -0.024 0.000 1.126 106 F CA -1.154 56.820 58.000 -0.042 0.000 0.950 106 F CB 1.366 40.334 39.000 -0.052 0.000 1.360 106 F HN 0.474 nan 8.300 nan 0.000 0.469 107 E N 0.806 121.034 120.200 0.046 0.000 2.343 107 E HA 0.427 4.754 4.350 -0.038 0.000 0.278 107 E C -1.339 175.368 176.600 0.179 0.000 0.910 107 E CA -0.840 55.536 56.400 -0.040 0.000 0.757 107 E CB 2.343 32.000 29.700 -0.073 0.000 1.218 107 E HN 0.973 nan 8.360 nan 0.000 0.435 108 T N 0.596 115.256 114.554 0.177 0.000 2.816 108 T HA 0.319 4.646 4.350 -0.038 0.000 0.282 108 T C 0.406 175.156 174.700 0.084 0.000 0.993 108 T CA -0.654 61.549 62.100 0.171 0.000 0.994 108 T CB 1.505 70.496 68.868 0.204 0.000 1.025 108 T HN 0.277 nan 8.240 nan 0.000 0.529 109 S N 0.906 116.649 115.700 0.072 0.000 2.585 109 S HA 0.401 4.848 4.470 -0.038 0.000 0.277 109 S C -1.681 172.928 174.600 0.014 0.000 1.241 109 S CA -1.789 56.425 58.200 0.022 0.000 1.041 109 S CB 0.590 63.804 63.200 0.023 0.000 0.987 109 S HN 0.573 nan 8.310 nan 0.000 0.512 110 P HA 0.002 nan 4.420 nan 0.000 0.221 110 P C 0.209 177.501 177.300 -0.014 0.000 1.145 110 P CA 1.003 64.007 63.100 -0.159 0.000 0.795 110 P CB 0.108 31.668 31.700 -0.233 0.000 0.775 111 K N -0.821 119.580 120.400 0.001 0.000 2.437 111 K HA 0.123 4.420 4.320 -0.038 0.000 0.198 111 K C 0.395 177.011 176.600 0.026 0.000 1.024 111 K CA -0.057 56.237 56.287 0.012 0.000 1.148 111 K CB -0.684 31.814 32.500 -0.004 0.000 0.860 111 K HN -0.071 nan 8.250 nan 0.000 0.515 112 S N 0.999 116.738 115.700 0.065 0.000 2.784 112 S HA -0.093 4.354 4.470 -0.038 0.000 0.322 112 S C 1.334 175.929 174.600 -0.009 0.000 1.234 112 S CA 0.229 58.464 58.200 0.058 0.000 1.064 112 S CB 0.174 63.435 63.200 0.102 0.000 0.787 112 S HN 0.504 nan 8.310 nan 0.000 0.506 113 S N 4.325 120.025 115.700 0.000 0.000 2.507 113 S HA 0.009 4.456 4.470 -0.038 0.000 0.235 113 S C 1.726 176.178 174.600 -0.248 0.000 0.988 113 S CA 0.480 58.624 58.200 -0.094 0.000 0.944 113 S CB -0.315 62.924 63.200 0.065 0.000 0.762 113 S HN 0.928 nan 8.310 nan 0.000 0.526 114 A N 0.803 123.573 122.820 -0.084 0.000 2.119 114 A HA 0.478 4.775 4.320 -0.038 0.000 0.216 114 A C 0.812 178.342 177.584 -0.092 0.000 1.152 114 A CA 0.240 52.246 52.037 -0.053 0.000 0.708 114 A CB -0.195 18.828 19.000 0.038 0.000 0.805 114 A HN 0.561 nan 8.150 nan 0.000 0.460 115 L N -0.736 120.376 121.223 -0.186 0.000 2.354 115 L HA 0.479 4.796 4.340 -0.038 0.000 0.269 115 L C -0.396 176.193 176.870 -0.468 0.000 1.005 115 L CA -0.521 54.130 54.840 -0.316 0.000 0.819 115 L CB 2.050 43.938 42.059 -0.284 0.000 1.311 115 L HN 0.245 nan 8.230 nan 0.000 0.423 116 Q N 1.526 120.898 119.800 -0.713 0.000 2.325 116 Q HA 0.347 4.664 4.340 -0.038 0.000 0.270 116 Q C -1.960 173.730 176.000 -0.517 0.000 1.020 116 Q CA -0.629 54.809 55.803 -0.610 0.000 0.785 116 Q CB 1.722 30.069 28.738 -0.652 0.000 1.259 116 Q HN 0.489 nan 8.270 nan 0.000 0.452 117 W N 5.171 126.390 121.300 -0.134 0.000 2.349 117 W HA 0.458 5.103 4.660 -0.025 0.000 0.309 117 W C -0.745 175.823 176.519 0.082 0.000 1.083 117 W CA -0.403 56.958 57.345 0.027 0.000 1.224 117 W CB 0.818 30.288 29.460 0.017 0.000 1.256 117 W HN 0.388 nan 8.180 nan 0.000 0.461 118 L N 3.996 125.438 121.223 0.366 0.000 2.322 118 L HA 0.505 4.822 4.340 -0.038 0.000 0.281 118 L C 0.920 177.946 176.870 0.259 0.000 1.014 118 L CA -0.985 54.015 54.840 0.267 0.000 0.815 118 L CB 1.430 43.631 42.059 0.236 0.000 1.247 118 L HN 0.424 nan 8.230 nan 0.000 0.421 119 T N -0.894 113.766 114.554 0.176 0.000 2.813 119 T HA 0.172 4.499 4.350 -0.038 0.000 0.297 119 T C -1.885 172.871 174.700 0.095 0.000 1.036 119 T CA -1.391 60.784 62.100 0.125 0.000 1.044 119 T CB 0.838 69.755 68.868 0.081 0.000 0.993 119 T HN 0.348 nan 8.240 nan 0.000 0.535 120 P HA -0.082 nan 4.420 nan 0.000 0.217 120 P C 1.077 178.398 177.300 0.035 0.000 1.148 120 P CA 1.080 64.201 63.100 0.035 0.000 0.828 120 P CB -0.032 31.662 31.700 -0.012 0.000 0.783 121 E N -0.660 119.560 120.200 0.034 0.000 2.208 121 E HA -0.136 4.191 4.350 -0.038 0.000 0.193 121 E C 1.791 178.415 176.600 0.039 0.000 0.988 121 E CA 0.828 57.246 56.400 0.029 0.000 0.828 121 E CB -0.660 29.055 29.700 0.024 0.000 0.763 121 E HN 0.420 nan 8.360 nan 0.000 0.478 122 Q N 0.407 120.239 119.800 0.054 0.000 2.444 122 Q HA 0.038 4.355 4.340 -0.038 0.000 0.206 122 Q C 0.428 176.446 176.000 0.029 0.000 0.948 122 Q CA 0.713 56.550 55.803 0.057 0.000 0.946 122 Q CB 0.254 29.042 28.738 0.084 0.000 1.027 122 Q HN 0.288 nan 8.270 nan 0.000 0.513 123 T N -4.357 110.214 114.554 0.027 0.000 2.923 123 T HA 0.301 4.628 4.350 -0.038 0.000 0.281 123 T C 1.110 175.818 174.700 0.013 0.000 0.995 123 T CA -0.630 61.471 62.100 0.001 0.000 0.985 123 T CB 1.680 70.582 68.868 0.057 0.000 1.114 123 T HN -0.182 nan 8.240 nan 0.000 0.548 124 S N 0.311 116.019 115.700 0.012 0.000 2.368 124 S HA 0.081 4.528 4.470 -0.038 0.000 0.224 124 S C 2.228 176.850 174.600 0.038 0.000 1.029 124 S CA 1.185 59.400 58.200 0.025 0.000 0.988 124 S CB -0.939 62.279 63.200 0.029 0.000 0.838 124 S HN 0.943 nan 8.310 nan 0.000 0.462 125 G N 0.501 109.337 108.800 0.060 0.000 2.464 125 G HA2 -0.024 3.913 3.960 -0.038 0.000 0.217 125 G HA3 -0.024 3.913 3.960 -0.038 0.000 0.217 125 G C 0.459 175.377 174.900 0.030 0.000 1.138 125 G CA 0.507 45.644 45.100 0.062 0.000 0.793 125 G HN 0.294 nan 8.290 nan 0.000 0.539 126 K N -0.808 119.606 120.400 0.025 0.000 3.547 126 K HA -0.213 4.085 4.320 -0.038 0.000 0.309 126 K C 1.021 177.591 176.600 -0.050 0.000 1.324 126 K CA 1.613 57.898 56.287 -0.003 0.000 0.988 126 K CB -1.516 30.982 32.500 -0.003 0.000 1.261 126 K HN 0.623 nan 8.250 nan 0.000 0.444 127 E N -0.050 120.090 120.200 -0.100 0.000 2.330 127 E HA 0.028 4.355 4.350 -0.038 0.000 0.200 127 E C 0.064 176.397 176.600 -0.444 0.000 0.922 127 E CA 0.078 56.300 56.400 -0.296 0.000 0.935 127 E CB 0.516 29.967 29.700 -0.415 0.000 0.917 127 E HN 0.368 nan 8.360 nan 0.000 0.491 128 H N 0.490 119.556 119.070 -0.007 0.000 2.622 128 H HA 0.327 4.860 4.556 -0.038 0.000 0.363 128 H C -2.281 173.008 175.328 -0.064 0.000 1.151 128 H CA -2.208 53.806 56.048 -0.055 0.000 1.184 128 H CB 1.571 31.302 29.762 -0.052 0.000 1.643 128 H HN 0.132 nan 8.280 nan 0.000 0.531 129 P HA 0.138 nan 4.420 nan 0.000 0.286 129 P C -1.053 176.228 177.300 -0.031 0.000 1.293 129 P CA -0.118 62.917 63.100 -0.108 0.000 0.770 129 P CB 1.442 32.897 31.700 -0.407 0.000 1.206 130 Y N -1.226 119.101 120.300 0.045 0.000 2.521 130 Y HA 0.521 5.043 4.550 -0.047 0.000 0.328 130 Y C -1.847 174.244 175.900 0.319 0.000 1.151 130 Y CA -1.028 57.181 58.100 0.182 0.000 1.054 130 Y CB 1.277 39.824 38.460 0.145 0.000 1.338 130 Y HN 0.314 nan 8.280 nan 0.000 0.453 131 L N 7.292 128.671 121.223 0.260 0.000 2.408 131 L HA 0.850 5.168 4.340 -0.038 0.000 0.268 131 L C -1.998 174.869 176.870 -0.006 0.000 0.986 131 L CA -0.779 54.012 54.840 -0.083 0.000 0.820 131 L CB 1.589 43.310 42.059 -0.563 0.000 1.303 131 L HN 0.469 nan 8.230 nan 0.000 0.411 132 F N 1.600 121.532 119.950 -0.029 0.000 2.613 132 F HA 0.904 5.409 4.527 -0.035 0.000 0.310 132 F C -0.561 175.283 175.800 0.072 0.000 1.085 132 F CA -0.579 57.455 58.000 0.056 0.000 0.945 132 F CB 1.220 40.349 39.000 0.215 0.000 1.298 132 F HN 0.615 nan 8.300 nan 0.000 0.455 133 S N 1.557 117.485 115.700 0.379 0.000 2.651 133 S HA 0.738 5.186 4.470 -0.038 0.000 0.291 133 S C -0.904 173.960 174.600 0.439 0.000 1.141 133 S CA -0.542 57.798 58.200 0.234 0.000 1.027 133 S CB 1.833 65.078 63.200 0.074 0.000 1.043 133 S HN 0.937 nan 8.310 nan 0.000 0.530 134 Q N 0.757 120.730 119.800 0.288 0.000 2.650 134 Q HA 0.424 4.741 4.340 -0.038 0.000 0.239 134 Q C -0.686 175.400 176.000 0.144 0.000 0.893 134 Q CA -0.490 55.470 55.803 0.262 0.000 0.755 134 Q CB 0.328 29.286 28.738 0.366 0.000 1.349 134 Q HN 0.775 nan 8.270 nan 0.000 0.461 135 C N 1.951 121.309 119.300 0.097 0.000 2.504 135 C HA 0.168 4.606 4.460 -0.038 0.000 0.279 135 C C 1.045 176.110 174.990 0.124 0.000 1.358 135 C CA 0.114 59.207 59.018 0.125 0.000 1.747 135 C CB -0.154 27.629 27.740 0.072 0.000 2.037 135 C HN 0.769 nan 8.230 nan 0.000 0.503 136 Q N 0.307 120.137 119.800 0.051 0.000 2.311 136 Q HA 0.316 4.633 4.340 -0.038 0.000 0.272 136 Q C 0.855 176.688 176.000 -0.278 0.000 1.012 136 Q CA 0.211 55.916 55.803 -0.163 0.000 0.891 136 Q CB 0.909 29.506 28.738 -0.234 0.000 1.201 136 Q HN 0.519 nan 8.270 nan 0.000 0.391 137 A N 4.709 127.191 122.820 -0.565 0.000 1.887 137 A HA 0.041 4.338 4.320 -0.038 0.000 0.212 137 A C 1.175 178.491 177.584 -0.446 0.000 1.198 137 A CA 0.838 52.264 52.037 -1.018 0.000 0.628 137 A CB 0.030 17.872 19.000 -1.930 0.000 0.847 137 A HN 0.821 nan 8.150 nan 0.000 0.449 138 I N -5.117 115.187 120.570 -0.443 0.000 3.176 138 I HA 0.432 4.579 4.170 -0.038 0.000 0.339 138 I C 0.255 176.170 176.117 -0.336 0.000 1.505 138 I CA -0.318 60.832 61.300 -0.249 0.000 0.969 138 I CB 0.174 38.083 38.000 -0.152 0.000 1.636 138 I HN 0.090 nan 8.210 nan 0.000 0.523 139 H N -0.321 118.741 119.070 -0.014 0.000 2.622 139 H HA 0.162 4.691 4.556 -0.045 0.000 0.269 139 H C 1.900 177.225 175.328 -0.005 0.000 0.977 139 H CA 0.247 56.294 56.048 -0.003 0.000 1.179 139 H CB 0.625 30.389 29.762 0.003 0.000 1.458 139 H HN 0.675 nan 8.280 nan 0.000 0.531 140 C N 2.335 121.680 119.300 0.076 0.000 2.411 140 C HA -0.135 4.302 4.460 -0.038 0.000 0.279 140 C C 2.971 177.944 174.990 -0.029 0.000 1.288 140 C CA 1.085 60.111 59.018 0.013 0.000 1.764 140 C CB -0.709 27.029 27.740 -0.003 0.000 1.974 140 C HN 0.630 nan 8.230 nan 0.000 0.498 141 R N 1.052 121.540 120.500 -0.020 0.000 2.193 141 R HA -0.012 4.305 4.340 -0.038 0.000 0.229 141 R C 1.831 178.108 176.300 -0.039 0.000 1.110 141 R CA 1.665 57.737 56.100 -0.047 0.000 0.988 141 R CB -0.664 29.618 30.300 -0.031 0.000 0.871 141 R HN 0.489 nan 8.270 nan 0.000 0.458 142 A N 0.772 123.599 122.820 0.012 0.000 2.238 142 A HA 0.201 4.498 4.320 -0.038 0.000 0.208 142 A C 1.772 179.371 177.584 0.025 0.000 1.177 142 A CA 0.275 52.334 52.037 0.038 0.000 0.804 142 A CB -0.107 18.953 19.000 0.100 0.000 0.823 142 A HN 0.336 nan 8.150 nan 0.000 0.482 143 I N -1.270 119.287 120.570 -0.022 0.000 3.300 143 I HA 0.202 4.349 4.170 -0.038 0.000 0.279 143 I C -0.075 175.931 176.117 -0.184 0.000 1.172 143 I CA 0.322 61.607 61.300 -0.024 0.000 1.431 143 I CB 0.432 38.409 38.000 -0.038 0.000 1.240 143 I HN 0.349 nan 8.210 nan 0.000 0.453 144 L N -2.786 118.230 121.223 -0.345 0.000 2.582 144 L HA 0.651 4.968 4.340 -0.038 0.000 0.257 144 L C -3.178 173.420 176.870 -0.453 0.000 0.974 144 L CA -2.014 52.387 54.840 -0.733 0.000 0.851 144 L CB 0.610 42.260 42.059 -0.682 0.000 1.424 144 L HN -0.289 nan 8.230 nan 0.000 0.412 145 P HA 0.369 nan 4.420 nan 0.000 0.271 145 P C -0.843 176.340 177.300 -0.195 0.000 1.226 145 P CA -0.264 62.682 63.100 -0.256 0.000 0.765 145 P CB 0.578 32.143 31.700 -0.225 0.000 0.835 146 C N 1.012 120.235 119.300 -0.127 0.000 3.321 146 C HA 0.426 4.863 4.460 -0.038 0.000 0.329 146 C C -0.668 174.294 174.990 -0.048 0.000 1.394 146 C CA -0.981 57.984 59.018 -0.088 0.000 1.291 146 C CB 0.862 28.546 27.740 -0.094 0.000 1.606 146 C HN 0.459 nan 8.230 nan 0.000 0.463 147 Q N 1.110 120.893 119.800 -0.028 0.000 2.402 147 Q HA 0.223 4.540 4.340 -0.038 0.000 0.238 147 Q C -0.690 175.317 176.000 0.012 0.000 1.126 147 Q CA 0.292 56.092 55.803 -0.006 0.000 0.904 147 Q CB 0.384 29.121 28.738 -0.001 0.000 1.357 147 Q HN 0.614 nan 8.270 nan 0.000 0.491 148 D N 2.623 123.039 120.400 0.026 0.000 2.619 148 D HA 0.060 4.678 4.640 -0.038 0.000 0.224 148 D C -0.989 175.383 176.300 0.119 0.000 1.133 148 D CA 0.226 54.264 54.000 0.064 0.000 1.017 148 D CB 0.185 41.014 40.800 0.048 0.000 1.077 148 D HN 0.341 nan 8.370 nan 0.000 0.503 149 T N 0.827 115.440 114.554 0.100 0.000 2.956 149 T HA 0.391 4.718 4.350 -0.038 0.000 0.312 149 T C -2.512 172.204 174.700 0.028 0.000 1.151 149 T CA -1.520 60.619 62.100 0.065 0.000 1.024 149 T CB 2.063 70.942 68.868 0.019 0.000 1.140 149 T HN -0.090 nan 8.240 nan 0.000 0.473 150 P HA 0.112 nan 4.420 nan 0.000 0.249 150 P C 1.109 178.359 177.300 -0.084 0.000 1.229 150 P CA 0.128 63.194 63.100 -0.056 0.000 0.788 150 P CB -0.055 31.480 31.700 -0.276 0.000 1.072 151 S N -1.569 114.079 115.700 -0.088 0.000 2.561 151 S HA 0.064 4.511 4.470 -0.038 0.000 0.225 151 S C 0.774 175.358 174.600 -0.027 0.000 0.977 151 S CA 0.012 58.176 58.200 -0.061 0.000 0.926 151 S CB -0.668 62.501 63.200 -0.051 0.000 0.769 151 S HN -0.071 nan 8.310 nan 0.000 0.533 152 V N 1.813 121.720 119.914 -0.013 0.000 2.495 152 V HA 0.475 4.572 4.120 -0.038 0.000 0.298 152 V C -0.468 175.630 176.094 0.007 0.000 1.031 152 V CA -0.794 61.506 62.300 0.001 0.000 0.871 152 V CB 1.868 33.694 31.823 0.004 0.000 0.988 152 V HN 0.246 nan 8.190 nan 0.000 0.432 153 K N 5.573 125.982 120.400 0.015 0.000 2.324 153 K HA 0.842 5.139 4.320 -0.038 0.000 0.253 153 K C -1.227 175.394 176.600 0.035 0.000 0.932 153 K CA -0.672 55.631 56.287 0.027 0.000 0.799 153 K CB 2.487 35.014 32.500 0.045 0.000 1.154 153 K HN 0.653 nan 8.250 nan 0.000 0.425 154 L N -1.329 119.921 121.223 0.045 0.000 2.424 154 L HA 0.618 4.935 4.340 -0.038 0.000 0.258 154 L C -0.057 176.872 176.870 0.098 0.000 0.995 154 L CA -0.941 53.936 54.840 0.061 0.000 0.821 154 L CB 1.855 43.932 42.059 0.032 0.000 1.383 154 L HN 0.601 nan 8.230 nan 0.000 0.410 155 T N -1.134 113.503 114.554 0.138 0.000 2.847 155 T HA 0.673 5.000 4.350 -0.038 0.000 0.279 155 T C -0.594 174.169 174.700 0.105 0.000 0.984 155 T CA -0.271 61.937 62.100 0.180 0.000 0.988 155 T CB 1.174 70.189 68.868 0.245 0.000 1.040 155 T HN 0.895 nan 8.240 nan 0.000 0.528 156 Y N -1.574 118.693 120.300 -0.054 0.000 2.609 156 Y HA 0.708 5.228 4.550 -0.051 0.000 0.336 156 Y C -0.829 175.104 175.900 0.054 0.000 1.129 156 Y CA -1.121 56.828 58.100 -0.252 0.000 1.040 156 Y CB 1.178 39.526 38.460 -0.186 0.000 1.310 156 Y HN 1.040 nan 8.280 nan 0.000 0.460 157 T N 0.167 114.906 114.554 0.309 0.000 2.906 157 T HA 0.975 5.302 4.350 -0.038 0.000 0.295 157 T C -0.922 174.001 174.700 0.372 0.000 1.075 157 T CA -0.384 61.951 62.100 0.392 0.000 1.005 157 T CB 1.673 70.863 68.868 0.537 0.000 1.136 157 T HN 1.734 nan 8.240 nan 0.000 0.498 158 A N 1.261 124.273 122.820 0.321 0.000 2.566 158 A HA 0.723 5.020 4.320 -0.038 0.000 0.297 158 A C -1.376 176.355 177.584 0.245 0.000 1.059 158 A CA -0.968 51.182 52.037 0.190 0.000 0.691 158 A CB 1.414 20.612 19.000 0.331 0.000 1.282 158 A HN 0.852 nan 8.150 nan 0.000 0.401 159 E N 0.753 121.029 120.200 0.126 0.000 2.218 159 E HA 0.550 4.877 4.350 -0.038 0.000 0.263 159 E C -1.414 175.277 176.600 0.151 0.000 0.879 159 E CA -0.753 55.736 56.400 0.149 0.000 0.762 159 E CB 2.524 32.299 29.700 0.126 0.000 1.166 159 E HN 0.338 nan 8.360 nan 0.000 0.415 160 V N 2.333 122.379 119.914 0.221 0.000 2.443 160 V HA 0.264 4.361 4.120 -0.038 0.000 0.293 160 V C -0.292 175.924 176.094 0.204 0.000 1.021 160 V CA -0.710 61.719 62.300 0.214 0.000 0.848 160 V CB 1.690 33.690 31.823 0.295 0.000 0.998 160 V HN 0.630 nan 8.190 nan 0.000 0.424 161 S N 4.981 120.759 115.700 0.130 0.000 2.475 161 S HA 0.776 5.224 4.470 -0.038 0.000 0.281 161 S C -0.503 174.182 174.600 0.141 0.000 1.198 161 S CA -0.366 57.905 58.200 0.119 0.000 1.063 161 S CB 1.067 64.307 63.200 0.068 0.000 0.972 161 S HN 1.155 nan 8.310 nan 0.000 0.486 162 V N 2.275 122.302 119.914 0.188 0.000 3.078 162 V HA 0.760 4.857 4.120 -0.038 0.000 0.311 162 V C -3.063 173.156 176.094 0.208 0.000 1.138 162 V CA -2.894 59.540 62.300 0.224 0.000 1.007 162 V CB 1.187 33.168 31.823 0.264 0.000 1.045 162 V HN 0.628 nan 8.190 nan 0.000 0.432 163 P HA 0.081 nan 4.420 nan 0.000 0.263 163 P C 0.551 177.928 177.300 0.129 0.000 1.175 163 P CA 0.250 63.448 63.100 0.164 0.000 0.761 163 P CB 0.326 32.126 31.700 0.166 0.000 0.794 164 K N 3.641 124.096 120.400 0.093 0.000 2.280 164 K HA -0.160 4.138 4.320 -0.038 0.000 0.202 164 K C 0.934 177.574 176.600 0.066 0.000 1.047 164 K CA 1.247 57.580 56.287 0.077 0.000 0.942 164 K CB -0.239 32.288 32.500 0.044 0.000 0.739 164 K HN 0.376 nan 8.250 nan 0.000 0.457 165 E N 1.445 121.661 120.200 0.026 0.000 2.502 165 E HA 0.049 4.376 4.350 -0.038 0.000 0.194 165 E C 0.494 177.012 176.600 -0.136 0.000 1.062 165 E CA 0.121 56.490 56.400 -0.051 0.000 0.867 165 E CB -0.179 29.478 29.700 -0.073 0.000 0.888 165 E HN 0.387 nan 8.360 nan 0.000 0.510 166 L N 0.259 121.458 121.223 -0.039 0.000 2.304 166 L HA 0.548 4.865 4.340 -0.038 0.000 0.268 166 L C -0.268 176.630 176.870 0.047 0.000 1.010 166 L CA -1.394 53.413 54.840 -0.054 0.000 0.813 166 L CB 1.987 44.021 42.059 -0.041 0.000 1.315 166 L HN -0.245 nan 8.230 nan 0.000 0.445 167 V N 0.432 120.279 119.914 -0.112 0.000 2.604 167 V HA 0.685 4.782 4.120 -0.038 0.000 0.305 167 V C -0.128 175.630 176.094 -0.559 0.000 1.043 167 V CA -0.601 61.466 62.300 -0.388 0.000 0.888 167 V CB 1.730 33.416 31.823 -0.228 0.000 0.995 167 V HN 0.843 nan 8.190 nan 0.000 0.429 168 A N 5.648 127.878 122.820 -0.982 0.000 2.324 168 A HA 0.952 5.250 4.320 -0.038 0.000 0.330 168 A C -0.926 176.430 177.584 -0.380 0.000 1.165 168 A CA -0.467 51.280 52.037 -0.485 0.000 0.813 168 A CB 0.781 19.708 19.000 -0.121 0.000 1.197 168 A HN 0.782 nan 8.150 nan 0.000 0.484 169 L N 1.768 122.753 121.223 -0.396 0.000 2.371 169 L HA 0.687 5.004 4.340 -0.038 0.000 0.262 169 L C -0.277 176.215 176.870 -0.630 0.000 1.006 169 L CA -0.377 54.188 54.840 -0.459 0.000 0.818 169 L CB 2.229 43.932 42.059 -0.593 0.000 1.354 169 L HN 0.729 nan 8.230 nan 0.000 0.415 170 M N 0.060 119.168 119.600 -0.819 0.000 2.704 170 M HA 0.310 4.767 4.480 -0.038 0.000 0.284 170 M C -0.125 176.035 176.300 -0.233 0.000 1.275 170 M CA -0.737 54.218 55.300 -0.575 0.000 0.811 170 M CB 2.468 34.546 32.600 -0.870 0.000 1.741 170 M HN 0.570 nan 8.290 nan 0.000 0.458 171 S N 0.512 116.162 115.700 -0.084 0.000 4.175 171 S HA 0.617 5.064 4.470 -0.038 0.000 0.193 171 S C -0.324 174.272 174.600 -0.007 0.000 1.373 171 S CA -0.324 57.849 58.200 -0.045 0.000 0.908 171 S CB -1.052 62.100 63.200 -0.080 0.000 1.547 171 S HN 0.730 nan 8.310 nan 0.000 0.440 172 A N 2.094 124.894 122.820 -0.033 0.000 2.515 172 A HA 0.597 4.894 4.320 -0.038 0.000 0.292 172 A C -1.035 176.601 177.584 0.086 0.000 1.065 172 A CA -0.953 51.054 52.037 -0.051 0.000 0.641 172 A CB 0.475 19.364 19.000 -0.185 0.000 1.306 172 A HN 0.380 nan 8.150 nan 0.000 0.441 173 I N 1.332 121.960 120.570 0.097 0.000 2.441 173 I HA 0.240 4.387 4.170 -0.038 0.000 0.287 173 I C 0.955 177.186 176.117 0.190 0.000 1.049 173 I CA -0.007 61.376 61.300 0.138 0.000 1.381 173 I CB 0.597 38.654 38.000 0.094 0.000 1.409 173 I HN 0.662 nan 8.210 nan 0.000 0.523 174 R N 3.652 124.270 120.500 0.196 0.000 2.522 174 R HA -0.024 4.293 4.340 -0.038 0.000 0.284 174 R C -0.007 176.295 176.300 0.004 0.000 1.032 174 R CA 0.258 56.423 56.100 0.109 0.000 1.049 174 R CB 0.334 30.717 30.300 0.138 0.000 0.956 174 R HN 0.475 nan 8.270 nan 0.000 0.422 175 D N 1.567 121.888 120.400 -0.132 0.000 2.623 175 D HA 0.218 4.835 4.640 -0.038 0.000 0.252 175 D C -0.053 176.184 176.300 -0.105 0.000 1.294 175 D CA 0.566 54.516 54.000 -0.084 0.000 0.824 175 D CB 0.516 41.276 40.800 -0.065 0.000 1.070 175 D HN 0.757 nan 8.370 nan 0.000 0.487 176 G N 0.802 109.536 108.800 -0.110 0.000 2.541 176 G HA2 0.092 4.029 3.960 -0.038 0.000 0.686 176 G HA3 0.092 4.029 3.960 -0.038 0.000 0.686 176 G C -1.035 173.771 174.900 -0.157 0.000 1.286 176 G CA -0.418 44.627 45.100 -0.091 0.000 0.894 176 G HN 0.329 nan 8.290 nan 0.000 0.575 177 E N -1.681 118.412 120.200 -0.178 0.000 2.366 177 E HA 0.807 5.134 4.350 -0.038 0.000 0.278 177 E C -0.412 176.040 176.600 -0.247 0.000 0.923 177 E CA -0.411 55.781 56.400 -0.347 0.000 0.761 177 E CB 2.317 31.684 29.700 -0.555 0.000 1.231 177 E HN 1.360 nan 8.360 nan 0.000 0.443 178 T N -1.006 113.395 114.554 -0.254 0.000 2.843 178 T HA 0.546 4.873 4.350 -0.038 0.000 0.302 178 T C -2.919 171.693 174.700 -0.146 0.000 1.232 178 T CA -2.195 59.812 62.100 -0.156 0.000 1.009 178 T CB 1.226 70.035 68.868 -0.098 0.000 1.254 178 T HN 0.256 nan 8.240 nan 0.000 0.504 179 P HA 0.201 nan 4.420 nan 0.000 0.269 179 P C -0.658 176.613 177.300 -0.049 0.000 1.209 179 P CA -0.098 62.964 63.100 -0.063 0.000 0.776 179 P CB 0.277 31.955 31.700 -0.038 0.000 0.876 180 D N 3.725 124.107 120.400 -0.031 0.000 2.339 180 D HA 0.067 4.684 4.640 -0.038 0.000 0.256 180 D C -1.495 174.801 176.300 -0.006 0.000 1.214 180 D CA -2.039 51.953 54.000 -0.013 0.000 0.877 180 D CB 0.508 41.311 40.800 0.004 0.000 1.111 180 D HN 0.110 nan 8.370 nan 0.000 0.478 181 P HA -0.116 nan 4.420 nan 0.000 0.218 181 P C 0.488 177.789 177.300 0.002 0.000 1.146 181 P CA 1.100 64.198 63.100 -0.003 0.000 0.813 181 P CB 0.297 31.995 31.700 -0.002 0.000 0.778 182 E N -1.514 118.689 120.200 0.004 0.000 2.489 182 E HA 0.020 4.347 4.350 -0.038 0.000 0.193 182 E C -0.003 176.603 176.600 0.009 0.000 1.057 182 E CA 0.183 56.587 56.400 0.006 0.000 0.866 182 E CB 0.072 29.776 29.700 0.007 0.000 0.916 182 E HN 0.107 nan 8.360 nan 0.000 0.500 183 D N -0.849 119.557 120.400 0.010 0.000 2.266 183 D HA 0.050 4.667 4.640 -0.038 0.000 0.218 183 D C -2.495 173.815 176.300 0.016 0.000 1.311 183 D CA -1.406 52.603 54.000 0.015 0.000 0.918 183 D CB 1.028 41.841 40.800 0.022 0.000 1.530 183 D HN -0.243 nan 8.370 nan 0.000 0.514 184 P HA -0.032 nan 4.420 nan 0.000 0.234 184 P C 1.088 178.399 177.300 0.019 0.000 1.167 184 P CA 0.627 63.734 63.100 0.011 0.000 0.763 184 P CB 0.143 31.849 31.700 0.009 0.000 0.835 185 S N -1.922 113.794 115.700 0.028 0.000 2.603 185 S HA 0.132 4.579 4.470 -0.038 0.000 0.220 185 S C 0.781 175.411 174.600 0.049 0.000 0.967 185 S CA -0.222 58.002 58.200 0.039 0.000 0.920 185 S CB -0.369 62.858 63.200 0.045 0.000 0.773 185 S HN 0.046 nan 8.310 nan 0.000 0.529 186 R N 0.215 120.739 120.500 0.040 0.000 2.795 186 R HA 0.596 4.914 4.340 -0.038 0.000 0.275 186 R C -1.017 175.295 176.300 0.019 0.000 0.981 186 R CA -0.809 55.322 56.100 0.052 0.000 0.917 186 R CB 1.622 31.957 30.300 0.060 0.000 1.202 186 R HN 0.124 nan 8.270 nan 0.000 0.469 187 K N 1.408 121.821 120.400 0.021 0.000 2.208 187 K HA 0.532 4.829 4.320 -0.038 0.000 0.247 187 K C -0.536 176.022 176.600 -0.071 0.000 0.953 187 K CA -0.685 55.550 56.287 -0.087 0.000 0.837 187 K CB 1.857 34.227 32.500 -0.217 0.000 1.131 187 K HN 0.356 nan 8.250 nan 0.000 0.431 188 I N 2.654 123.128 120.570 -0.160 0.000 2.362 188 I HA 0.255 4.402 4.170 -0.038 0.000 0.289 188 I C -0.995 174.981 176.117 -0.235 0.000 0.994 188 I CA -0.791 60.458 61.300 -0.086 0.000 1.158 188 I CB 0.718 38.695 38.000 -0.039 0.000 1.315 188 I HN 0.424 nan 8.210 nan 0.000 0.451 189 Y N 5.538 125.815 120.300 -0.038 0.000 2.342 189 Y HA 0.454 4.985 4.550 -0.033 0.000 0.334 189 Y C 0.075 175.748 175.900 -0.380 0.000 1.067 189 Y CA -0.486 57.492 58.100 -0.203 0.000 1.128 189 Y CB 1.533 39.933 38.460 -0.100 0.000 1.200 189 Y HN 0.387 nan 8.280 nan 0.000 0.464 190 K N 3.029 123.130 120.400 -0.500 0.000 2.267 190 K HA 0.723 5.020 4.320 -0.038 0.000 0.246 190 K C -1.735 174.358 176.600 -0.845 0.000 0.954 190 K CA -0.786 55.246 56.287 -0.425 0.000 0.824 190 K CB 1.843 34.251 32.500 -0.155 0.000 1.167 190 K HN 0.404 nan 8.250 nan 0.000 0.431 191 F N 1.133 121.138 119.950 0.091 0.000 2.608 191 F HA 0.500 5.012 4.527 -0.025 0.000 0.309 191 F C -0.809 174.985 175.800 -0.011 0.000 1.103 191 F CA -0.933 57.090 58.000 0.038 0.000 0.954 191 F CB 1.481 40.512 39.000 0.051 0.000 1.267 191 F HN 0.319 nan 8.300 nan 0.000 0.444 192 I N 2.435 123.064 120.570 0.098 0.000 2.534 192 I HA 0.529 4.677 4.170 -0.038 0.000 0.288 192 I C -1.514 174.517 176.117 -0.144 0.000 1.077 192 I CA -0.408 60.882 61.300 -0.018 0.000 1.051 192 I CB 1.609 39.623 38.000 0.024 0.000 1.234 192 I HN 0.611 nan 8.210 nan 0.000 0.425 193 Q N 6.885 126.492 119.800 -0.322 0.000 2.413 193 Q HA 0.331 4.648 4.340 -0.038 0.000 0.258 193 Q C 0.005 175.944 176.000 -0.102 0.000 1.037 193 Q CA -0.453 55.179 55.803 -0.285 0.000 0.764 193 Q CB 1.288 29.639 28.738 -0.646 0.000 1.217 193 Q HN 0.730 nan 8.270 nan 0.000 0.490 194 K N 1.624 121.994 120.400 -0.051 0.000 2.400 194 K HA 0.149 4.446 4.320 -0.038 0.000 0.194 194 K C -0.274 176.276 176.600 -0.084 0.000 1.033 194 K CA 0.178 56.437 56.287 -0.048 0.000 1.021 194 K CB 0.480 32.940 32.500 -0.066 0.000 0.808 194 K HN 0.298 nan 8.250 nan 0.000 0.505 195 V N 4.034 123.898 119.914 -0.083 0.000 2.407 195 V HA 0.238 4.335 4.120 -0.038 0.000 0.278 195 V C -2.397 173.704 176.094 0.012 0.000 1.037 195 V CA -2.367 59.842 62.300 -0.152 0.000 0.900 195 V CB 1.060 32.611 31.823 -0.453 0.000 0.983 195 V HN 0.144 nan 8.190 nan 0.000 0.459 196 P HA 0.275 nan 4.420 nan 0.000 0.267 196 P C -0.614 176.774 177.300 0.147 0.000 1.205 196 P CA 0.278 63.419 63.100 0.069 0.000 0.765 196 P CB 0.291 32.008 31.700 0.027 0.000 0.828 197 I N 0.733 121.380 120.570 0.130 0.000 2.828 197 I HA 0.676 4.823 4.170 -0.038 0.000 0.302 197 I C -2.775 173.340 176.117 -0.003 0.000 1.101 197 I CA -3.510 57.846 61.300 0.095 0.000 1.031 197 I CB 2.580 40.636 38.000 0.092 0.000 1.231 197 I HN 0.054 nan 8.210 nan 0.000 0.427 198 P HA 0.022 nan 4.420 nan 0.000 0.271 198 P C 0.930 178.120 177.300 -0.182 0.000 1.216 198 P CA -0.232 62.796 63.100 -0.121 0.000 0.776 198 P CB 1.083 32.701 31.700 -0.136 0.000 0.881 199 C N 2.049 121.316 119.300 -0.055 0.000 2.422 199 C HA -0.138 4.299 4.460 -0.038 0.000 0.286 199 C C 2.563 177.534 174.990 -0.030 0.000 1.412 199 C CA 0.453 59.432 59.018 -0.064 0.000 1.786 199 C CB -2.618 25.101 27.740 -0.035 0.000 1.835 199 C HN 0.646 nan 8.230 nan 0.000 0.533 200 Y N 0.825 121.161 120.300 0.059 0.000 2.483 200 Y HA 0.172 4.670 4.550 -0.088 0.000 0.291 200 Y C 1.826 177.719 175.900 -0.011 0.000 1.143 200 Y CA 0.771 58.913 58.100 0.070 0.000 1.289 200 Y CB -0.858 37.742 38.460 0.233 0.000 0.983 200 Y HN 0.289 nan 8.280 nan 0.000 0.556 201 L N 0.842 121.824 121.223 -0.403 0.000 2.592 201 L HA 0.219 4.536 4.340 -0.038 0.000 0.227 201 L C 0.366 177.108 176.870 -0.213 0.000 1.127 201 L CA -0.165 54.462 54.840 -0.355 0.000 0.884 201 L CB -0.044 41.738 42.059 -0.462 0.000 1.065 201 L HN 0.171 nan 8.230 nan 0.000 0.457 202 I N 0.977 121.427 120.570 -0.200 0.000 2.556 202 I HA 0.189 4.336 4.170 -0.038 0.000 0.284 202 I C 0.422 176.409 176.117 -0.216 0.000 1.114 202 I CA 0.151 61.295 61.300 -0.260 0.000 1.418 202 I CB 0.788 38.557 38.000 -0.386 0.000 1.394 202 I HN 0.034 nan 8.210 nan 0.000 0.552 203 A N 7.015 129.712 122.820 -0.205 0.000 2.549 203 A HA 0.867 5.164 4.320 -0.038 0.000 0.297 203 A C -1.619 175.899 177.584 -0.110 0.000 1.061 203 A CA -0.485 51.436 52.037 -0.194 0.000 0.690 203 A CB 1.887 20.612 19.000 -0.459 0.000 1.287 203 A HN 0.554 nan 8.150 nan 0.000 0.402 204 L N 1.523 122.744 121.223 -0.004 0.000 2.455 204 L HA 0.835 5.152 4.340 -0.038 0.000 0.264 204 L C -1.526 175.368 176.870 0.040 0.000 0.968 204 L CA -0.549 54.253 54.840 -0.062 0.000 0.827 204 L CB 2.005 43.986 42.059 -0.129 0.000 1.317 204 L HN 1.104 nan 8.230 nan 0.000 0.407 205 V N 5.505 125.361 119.914 -0.098 0.000 2.735 205 V HA 0.867 4.964 4.120 -0.038 0.000 0.310 205 V C -1.584 174.328 176.094 -0.304 0.000 1.061 205 V CA -0.336 61.845 62.300 -0.197 0.000 0.913 205 V CB 2.345 33.955 31.823 -0.356 0.000 1.005 205 V HN 0.608 nan 8.190 nan 0.000 0.428 206 V N 6.082 125.794 119.914 -0.337 0.000 2.569 206 V HA 1.001 5.098 4.120 -0.038 0.000 0.301 206 V C 0.385 176.247 176.094 -0.386 0.000 1.044 206 V CA 0.503 62.652 62.300 -0.252 0.000 0.874 206 V CB 1.062 32.880 31.823 -0.008 0.000 1.002 206 V HN 1.336 nan 8.190 nan 0.000 0.424 207 G N 2.827 111.381 108.800 -0.411 0.000 2.489 207 G HA2 0.615 4.552 3.960 -0.038 0.000 0.305 207 G HA3 0.615 4.552 3.960 -0.038 0.000 0.305 207 G C -0.917 173.877 174.900 -0.177 0.000 1.311 207 G CA -0.077 44.786 45.100 -0.394 0.000 0.813 207 G HN 1.018 nan 8.290 nan 0.000 0.480 208 A N 0.476 123.276 122.820 -0.033 0.000 2.990 208 A HA 0.621 4.918 4.320 -0.038 0.000 0.282 208 A C 0.087 177.717 177.584 0.078 0.000 1.688 208 A CA -0.004 52.028 52.037 -0.008 0.000 1.391 208 A CB -1.044 17.997 19.000 0.068 0.000 1.112 208 A HN 0.487 nan 8.150 nan 0.000 0.588 209 L N 1.282 122.549 121.223 0.072 0.000 2.322 209 L HA 0.519 4.836 4.340 -0.038 0.000 0.279 209 L C 0.334 177.356 176.870 0.255 0.000 1.036 209 L CA -0.326 54.624 54.840 0.183 0.000 0.807 209 L CB 1.662 43.821 42.059 0.168 0.000 1.226 209 L HN 0.602 nan 8.230 nan 0.000 0.433 210 E N 0.739 121.072 120.200 0.222 0.000 2.320 210 E HA 0.622 4.949 4.350 -0.038 0.000 0.264 210 E C -1.154 175.398 176.600 -0.081 0.000 0.923 210 E CA -0.645 55.812 56.400 0.096 0.000 0.796 210 E CB 2.490 32.214 29.700 0.041 0.000 1.262 210 E HN 0.634 nan 8.360 nan 0.000 0.428 211 S N 0.882 116.348 115.700 -0.390 0.000 2.569 211 S HA 0.717 5.164 4.470 -0.038 0.000 0.280 211 S C -0.905 173.444 174.600 -0.418 0.000 1.111 211 S CA -1.012 56.728 58.200 -0.767 0.000 0.887 211 S CB 2.126 64.254 63.200 -1.788 0.000 1.095 211 S HN 0.537 nan 8.310 nan 0.000 0.476 212 R N 1.067 121.361 120.500 -0.343 0.000 2.538 212 R HA 0.400 4.717 4.340 -0.038 0.000 0.292 212 R C -1.083 175.126 176.300 -0.151 0.000 1.008 212 R CA -0.425 55.566 56.100 -0.181 0.000 0.896 212 R CB 1.730 31.976 30.300 -0.090 0.000 1.187 212 R HN 0.868 nan 8.270 nan 0.000 0.440 213 Q N 4.295 124.034 119.800 -0.103 0.000 2.332 213 Q HA 0.199 4.516 4.340 -0.038 0.000 0.263 213 Q C 0.399 176.393 176.000 -0.010 0.000 0.979 213 Q CA 0.157 55.928 55.803 -0.052 0.000 0.885 213 Q CB 0.844 29.565 28.738 -0.028 0.000 1.218 213 Q HN 0.796 nan 8.270 nan 0.000 0.405 214 I N 0.049 120.631 120.570 0.020 0.000 4.338 214 I HA 0.607 4.754 4.170 -0.038 0.000 0.329 214 I C 0.338 176.488 176.117 0.054 0.000 1.378 214 I CA -0.235 61.092 61.300 0.045 0.000 1.170 214 I CB 1.009 39.054 38.000 0.074 0.000 1.206 214 I HN 0.536 nan 8.210 nan 0.000 0.432 215 G N 1.336 110.169 108.800 0.055 0.000 2.550 215 G HA2 0.402 4.339 3.960 -0.038 0.000 0.293 215 G HA3 0.402 4.339 3.960 -0.038 0.000 0.293 215 G C -2.725 172.209 174.900 0.057 0.000 1.402 215 G CA -0.420 44.713 45.100 0.055 0.000 0.784 215 G HN -0.242 nan 8.290 nan 0.000 0.482 216 P HA -0.038 nan 4.420 nan 0.000 0.220 216 P C 0.811 178.158 177.300 0.077 0.000 1.148 216 P CA 0.919 64.054 63.100 0.058 0.000 0.803 216 P CB 0.181 31.913 31.700 0.053 0.000 0.782 217 R N -1.752 118.802 120.500 0.091 0.000 2.659 217 R HA 0.409 4.726 4.340 -0.038 0.000 0.418 217 R C -0.629 175.762 176.300 0.152 0.000 1.076 217 R CA -0.287 55.888 56.100 0.125 0.000 1.093 217 R CB -0.132 30.249 30.300 0.136 0.000 1.400 217 R HN -0.178 nan 8.270 nan 0.000 0.583 218 T N 1.558 116.189 114.554 0.128 0.000 3.109 218 T HA 0.379 4.706 4.350 -0.038 0.000 0.311 218 T C -1.276 173.474 174.700 0.083 0.000 1.011 218 T CA -0.583 61.601 62.100 0.140 0.000 1.026 218 T CB 1.787 70.764 68.868 0.182 0.000 1.047 218 T HN -0.053 nan 8.240 nan 0.000 0.448 219 L N 2.984 124.245 121.223 0.065 0.000 2.331 219 L HA 0.699 5.016 4.340 -0.038 0.000 0.275 219 L C -0.123 176.718 176.870 -0.049 0.000 1.022 219 L CA -0.855 53.944 54.840 -0.069 0.000 0.812 219 L CB 1.747 43.663 42.059 -0.237 0.000 1.257 219 L HN 0.416 nan 8.230 nan 0.000 0.435 220 V N 1.076 120.926 119.914 -0.107 0.000 2.427 220 V HA 0.378 4.475 4.120 -0.038 0.000 0.286 220 V C -0.986 175.017 176.094 -0.151 0.000 1.034 220 V CA -0.648 61.646 62.300 -0.011 0.000 0.893 220 V CB 1.256 33.145 31.823 0.110 0.000 0.982 220 V HN 0.658 nan 8.190 nan 0.000 0.452 221 W N 3.177 124.478 121.300 0.002 0.000 2.632 221 W HA 0.728 5.364 4.660 -0.041 0.000 0.328 221 W C 0.286 176.794 176.519 -0.018 0.000 1.044 221 W CA -0.107 57.227 57.345 -0.018 0.000 1.225 221 W CB 2.039 31.462 29.460 -0.062 0.000 1.396 221 W HN 0.735 nan 8.180 nan 0.000 0.499 222 S N -0.065 115.770 115.700 0.226 0.000 2.703 222 S HA 0.401 4.848 4.470 -0.038 0.000 0.273 222 S C -0.900 173.800 174.600 0.167 0.000 1.178 222 S CA -1.326 56.972 58.200 0.165 0.000 0.838 222 S CB 1.278 64.546 63.200 0.112 0.000 1.178 222 S HN 0.473 nan 8.310 nan 0.000 0.494 223 E N 0.920 121.213 120.200 0.155 0.000 2.418 223 E HA 0.094 4.421 4.350 -0.038 0.000 0.261 223 E C 0.852 177.509 176.600 0.095 0.000 1.070 223 E CA -0.271 56.212 56.400 0.138 0.000 0.931 223 E CB 0.528 30.304 29.700 0.126 0.000 0.954 223 E HN 0.633 nan 8.360 nan 0.000 0.439 224 K N 2.124 122.575 120.400 0.086 0.000 2.074 224 K HA -0.224 4.073 4.320 -0.038 0.000 0.209 224 K C 1.326 177.954 176.600 0.046 0.000 1.048 224 K CA 1.710 58.033 56.287 0.060 0.000 0.926 224 K CB 0.113 32.648 32.500 0.058 0.000 0.713 224 K HN 0.404 nan 8.250 nan 0.000 0.444 225 E N 0.310 120.537 120.200 0.046 0.000 2.409 225 E HA -0.177 4.151 4.350 -0.038 0.000 0.198 225 E C 1.311 177.928 176.600 0.029 0.000 1.024 225 E CA 1.042 57.462 56.400 0.033 0.000 0.861 225 E CB -0.131 29.586 29.700 0.028 0.000 0.788 225 E HN 0.400 nan 8.360 nan 0.000 0.521 226 Q N -0.127 119.696 119.800 0.039 0.000 2.319 226 Q HA 0.173 4.490 4.340 -0.038 0.000 0.209 226 Q C 2.012 178.039 176.000 0.044 0.000 0.884 226 Q CA 0.081 55.908 55.803 0.040 0.000 0.938 226 Q CB 0.479 29.248 28.738 0.051 0.000 1.098 226 Q HN 0.086 nan 8.270 nan 0.000 0.517 227 V N 0.813 120.752 119.914 0.040 0.000 2.287 227 V HA -0.306 3.791 4.120 -0.038 0.000 0.248 227 V C 2.174 178.285 176.094 0.028 0.000 1.053 227 V CA 2.297 64.617 62.300 0.033 0.000 1.027 227 V CB -0.348 31.482 31.823 0.011 0.000 0.646 227 V HN 0.466 nan 8.190 nan 0.000 0.447 228 E N 0.300 120.510 120.200 0.018 0.000 2.031 228 E HA -0.308 4.019 4.350 -0.038 0.000 0.193 228 E C 2.308 178.922 176.600 0.022 0.000 0.994 228 E CA 1.835 58.245 56.400 0.016 0.000 0.800 228 E CB -0.118 29.583 29.700 0.002 0.000 0.752 228 E HN 0.578 nan 8.360 nan 0.000 0.447 229 K N 0.043 120.446 120.400 0.005 0.000 2.097 229 K HA -0.106 4.191 4.320 -0.038 0.000 0.206 229 K C 2.144 178.722 176.600 -0.037 0.000 1.049 229 K CA 1.756 58.037 56.287 -0.009 0.000 0.933 229 K CB -0.031 32.455 32.500 -0.024 0.000 0.717 229 K HN -0.027 nan 8.250 nan 0.000 0.442 230 S N 0.511 116.197 115.700 -0.024 0.000 2.383 230 S HA -0.087 4.360 4.470 -0.038 0.000 0.227 230 S C 2.050 176.640 174.600 -0.016 0.000 1.026 230 S CA 0.972 59.139 58.200 -0.055 0.000 0.981 230 S CB -0.281 63.030 63.200 0.185 0.000 0.818 230 S HN 0.533 nan 8.310 nan 0.000 0.472 231 A N 0.576 123.431 122.820 0.058 0.000 1.908 231 A HA -0.149 4.148 4.320 -0.038 0.000 0.218 231 A C 1.970 179.589 177.584 0.059 0.000 1.181 231 A CA 1.644 53.728 52.037 0.079 0.000 0.627 231 A CB -0.877 18.160 19.000 0.063 0.000 0.818 231 A HN 0.599 nan 8.150 nan 0.000 0.445 232 Y N 0.166 120.423 120.300 -0.071 0.000 2.184 232 Y HA -0.105 4.423 4.550 -0.037 0.000 0.290 232 Y C 2.357 178.172 175.900 -0.142 0.000 1.129 232 Y CA 2.120 60.175 58.100 -0.076 0.000 1.144 232 Y CB -0.302 38.114 38.460 -0.072 0.000 0.995 232 Y HN 0.379 nan 8.280 nan 0.000 0.513 233 E N -0.030 120.046 120.200 -0.208 0.000 2.097 233 E HA -0.208 4.119 4.350 -0.038 0.000 0.196 233 E C 0.885 177.180 176.600 -0.507 0.000 1.000 233 E CA 1.815 57.908 56.400 -0.512 0.000 0.804 233 E CB -0.389 28.731 29.700 -0.968 0.000 0.740 233 E HN 0.475 nan 8.360 nan 0.000 0.454 234 F N -0.291 119.672 119.950 0.023 0.000 2.684 234 F HA 0.246 4.769 4.527 -0.007 0.000 0.298 234 F C 1.763 177.572 175.800 0.016 0.000 1.120 234 F CA 0.208 58.234 58.000 0.043 0.000 1.332 234 F CB -0.360 38.692 39.000 0.086 0.000 0.986 234 F HN -0.018 nan 8.300 nan 0.000 0.524 235 S N -0.614 115.106 115.700 0.034 0.000 2.469 235 S HA -0.196 4.251 4.470 -0.038 0.000 0.238 235 S C 1.377 175.996 174.600 0.032 0.000 0.998 235 S CA 1.149 59.350 58.200 0.003 0.000 0.957 235 S CB -0.461 62.665 63.200 -0.122 0.000 0.764 235 S HN 0.538 nan 8.310 nan 0.000 0.514 236 E N 0.837 121.073 120.200 0.059 0.000 2.502 236 E HA 0.040 4.367 4.350 -0.038 0.000 0.194 236 E C 1.478 178.126 176.600 0.080 0.000 1.062 236 E CA 0.580 57.018 56.400 0.064 0.000 0.867 236 E CB -0.280 29.478 29.700 0.097 0.000 0.888 236 E HN 0.541 nan 8.360 nan 0.000 0.510 237 T N 1.241 115.866 114.554 0.119 0.000 2.635 237 T HA -0.249 4.078 4.350 -0.038 0.000 0.267 237 T C 1.803 176.526 174.700 0.038 0.000 1.040 237 T CA 1.776 63.943 62.100 0.111 0.000 1.156 237 T CB -0.163 68.822 68.868 0.195 0.000 0.863 237 T HN 0.176 nan 8.240 nan 0.000 0.430 238 E N 1.481 121.707 120.200 0.044 0.000 2.085 238 E HA -0.136 4.191 4.350 -0.038 0.000 0.194 238 E C 2.357 178.952 176.600 -0.007 0.000 0.994 238 E CA 1.756 58.164 56.400 0.013 0.000 0.801 238 E CB -0.442 29.274 29.700 0.027 0.000 0.743 238 E HN 0.568 nan 8.360 nan 0.000 0.453 239 S N -0.530 115.169 115.700 -0.003 0.000 2.383 239 S HA -0.176 4.271 4.470 -0.038 0.000 0.227 239 S C 2.110 176.692 174.600 -0.030 0.000 1.026 239 S CA 1.359 59.546 58.200 -0.020 0.000 0.981 239 S CB -0.379 62.802 63.200 -0.031 0.000 0.818 239 S HN 0.306 nan 8.310 nan 0.000 0.472 240 M N 0.805 120.393 119.600 -0.020 0.000 2.175 240 M HA 0.075 4.532 4.480 -0.038 0.000 0.264 240 M C 2.200 178.473 176.300 -0.046 0.000 1.063 240 M CA 1.268 56.555 55.300 -0.022 0.000 1.119 240 M CB -0.617 31.988 32.600 0.009 0.000 1.377 240 M HN 0.298 nan 8.290 nan 0.000 0.415 241 L N -0.005 121.173 121.223 -0.076 0.000 2.046 241 L HA -0.231 4.086 4.340 -0.038 0.000 0.208 241 L C 2.464 179.327 176.870 -0.013 0.000 1.077 241 L CA 1.434 56.225 54.840 -0.082 0.000 0.747 241 L CB -0.553 41.398 42.059 -0.180 0.000 0.896 241 L HN 0.252 nan 8.230 nan 0.000 0.432 242 K N 0.109 120.497 120.400 -0.020 0.000 2.057 242 K HA -0.160 4.137 4.320 -0.038 0.000 0.207 242 K C 2.049 178.631 176.600 -0.030 0.000 1.049 242 K CA 1.429 57.712 56.287 -0.006 0.000 0.931 242 K CB -0.205 32.291 32.500 -0.007 0.000 0.714 242 K HN 0.233 nan 8.250 nan 0.000 0.440 243 I N 0.800 121.341 120.570 -0.049 0.000 2.252 243 I HA -0.261 3.886 4.170 -0.038 0.000 0.245 243 I C 2.482 178.519 176.117 -0.132 0.000 1.102 243 I CA 1.052 62.309 61.300 -0.071 0.000 1.385 243 I CB -0.379 37.588 38.000 -0.056 0.000 1.064 243 I HN 0.140 nan 8.210 nan 0.000 0.414 244 A N 0.548 123.273 122.820 -0.157 0.000 1.908 244 A HA -0.262 4.035 4.320 -0.038 0.000 0.218 244 A C 2.225 179.417 177.584 -0.654 0.000 1.181 244 A CA 1.945 53.752 52.037 -0.384 0.000 0.627 244 A CB -0.661 18.191 19.000 -0.246 0.000 0.818 244 A HN 0.469 nan 8.150 nan 0.000 0.445 245 E N -0.784 119.262 120.200 -0.256 0.000 2.077 245 E HA -0.226 4.101 4.350 -0.038 0.000 0.193 245 E C 1.780 178.299 176.600 -0.134 0.000 0.989 245 E CA 1.160 57.516 56.400 -0.073 0.000 0.800 245 E CB -0.208 29.584 29.700 0.152 0.000 0.746 245 E HN 0.715 nan 8.360 nan 0.000 0.452 246 D N 0.635 120.965 120.400 -0.117 0.000 2.123 246 D HA -0.155 4.462 4.640 -0.038 0.000 0.196 246 D C 1.847 178.060 176.300 -0.146 0.000 0.992 246 D CA 1.054 54.996 54.000 -0.096 0.000 0.833 246 D CB 0.018 40.776 40.800 -0.070 0.000 0.954 246 D HN 0.102 nan 8.370 nan 0.000 0.455 247 L N -1.246 119.841 121.223 -0.226 0.000 2.209 247 L HA 0.220 4.537 4.340 -0.038 0.000 0.207 247 L C 2.354 179.039 176.870 -0.308 0.000 1.094 247 L CA 1.081 55.782 54.840 -0.232 0.000 0.790 247 L CB -0.216 41.716 42.059 -0.211 0.000 0.932 247 L HN 0.146 nan 8.230 nan 0.000 0.447 248 G N -1.048 107.412 108.800 -0.567 0.000 2.850 248 G HA2 0.467 4.405 3.960 -0.038 0.000 0.211 248 G HA3 0.467 4.405 3.960 -0.038 0.000 0.211 248 G C 0.698 175.399 174.900 -0.332 0.000 1.124 248 G CA 0.509 45.178 45.100 -0.719 0.000 0.769 248 G HN 0.500 nan 8.290 nan 0.000 0.535 249 G N -0.265 108.445 108.800 -0.150 0.000 2.549 249 G HA2 0.009 3.946 3.960 -0.038 0.000 0.404 249 G HA3 0.009 3.946 3.960 -0.038 0.000 0.404 249 G C -3.050 172.081 174.900 0.384 0.000 1.292 249 G CA -0.738 44.432 45.100 0.115 0.000 0.935 249 G HN 0.165 nan 8.290 nan 0.000 0.512 250 P HA 0.235 nan 4.420 nan 0.000 0.264 250 P C -0.479 177.086 177.300 0.442 0.000 1.183 250 P CA 0.215 63.503 63.100 0.314 0.000 0.763 250 P CB 0.173 31.963 31.700 0.149 0.000 0.807 251 Y N 4.447 124.947 120.300 0.334 0.000 2.480 251 Y HA 0.166 4.683 4.550 -0.054 0.000 0.341 251 Y C 1.209 177.109 175.900 0.001 0.000 1.031 251 Y CA -0.044 58.137 58.100 0.136 0.000 1.295 251 Y CB 0.341 38.936 38.460 0.226 0.000 1.162 251 Y HN 0.206 nan 8.280 nan 0.000 0.523 252 V N 3.182 122.709 119.914 -0.645 0.000 3.647 252 V HA 0.051 4.148 4.120 -0.038 0.000 0.279 252 V C 0.538 176.184 176.094 -0.748 0.000 1.314 252 V CA 0.187 62.105 62.300 -0.636 0.000 1.125 252 V CB -0.784 30.643 31.823 -0.660 0.000 0.907 252 V HN 0.834 nan 8.190 nan 0.000 0.434 253 W N 1.053 121.904 121.300 -0.748 0.000 3.211 253 W HA 0.675 5.361 4.660 0.043 0.000 0.292 253 W C 1.823 178.275 176.519 -0.111 0.000 1.268 253 W CA 0.727 57.805 57.345 -0.445 0.000 1.702 253 W CB 0.261 29.406 29.460 -0.526 0.000 1.092 253 W HN 0.506 nan 8.180 nan 0.000 0.643 254 G N 0.502 109.411 108.800 0.182 0.000 4.315 254 G HA2 -0.353 3.584 3.960 -0.038 0.000 0.280 254 G HA3 -0.353 3.584 3.960 -0.038 0.000 0.280 254 G C 0.142 175.288 174.900 0.410 0.000 1.649 254 G CA 0.196 45.448 45.100 0.254 0.000 1.108 254 G HN 0.168 nan 8.290 nan 0.000 0.667 255 Q N 0.045 120.064 119.800 0.366 0.000 2.260 255 Q HA 0.687 5.004 4.340 -0.038 0.000 0.242 255 Q C -1.156 175.125 176.000 0.469 0.000 0.932 255 Q CA -0.568 55.444 55.803 0.348 0.000 0.891 255 Q CB 0.967 29.851 28.738 0.245 0.000 1.222 255 Q HN 0.682 nan 8.270 nan 0.000 0.453 256 Y N 2.851 123.277 120.300 0.209 0.000 2.749 256 Y HA 0.360 4.876 4.550 -0.057 0.000 0.343 256 Y C -1.382 174.592 175.900 0.124 0.000 1.015 256 Y CA -0.804 57.380 58.100 0.140 0.000 1.270 256 Y CB 0.635 39.060 38.460 -0.058 0.000 1.097 256 Y HN 0.650 nan 8.280 nan 0.000 0.571 257 D N 3.876 124.177 120.400 -0.165 0.000 2.332 257 D HA 0.512 5.129 4.640 -0.038 0.000 0.252 257 D C -0.801 175.358 176.300 -0.235 0.000 1.050 257 D CA -0.128 53.850 54.000 -0.037 0.000 0.970 257 D CB 1.909 42.840 40.800 0.218 0.000 1.141 257 D HN 0.503 nan 8.370 nan 0.000 0.485 258 L N 1.076 122.281 121.223 -0.030 0.000 2.365 258 L HA 0.481 4.798 4.340 -0.038 0.000 0.273 258 L C -1.023 175.878 176.870 0.052 0.000 1.000 258 L CA -1.063 53.733 54.840 -0.073 0.000 0.819 258 L CB 1.858 43.860 42.059 -0.095 0.000 1.284 258 L HN 0.090 nan 8.230 nan 0.000 0.418 259 L N 3.903 125.088 121.223 -0.063 0.000 2.349 259 L HA 0.555 4.872 4.340 -0.038 0.000 0.278 259 L C -0.907 175.833 176.870 -0.216 0.000 0.996 259 L CA -0.307 54.447 54.840 -0.142 0.000 0.825 259 L CB 1.835 43.619 42.059 -0.459 0.000 1.243 259 L HN 0.253 nan 8.230 nan 0.000 0.412 260 V N 6.613 126.472 119.914 -0.092 0.000 2.333 260 V HA 0.351 4.448 4.120 -0.038 0.000 0.274 260 V C 0.463 176.464 176.094 -0.155 0.000 1.028 260 V CA -0.425 61.833 62.300 -0.071 0.000 0.851 260 V CB 0.859 32.751 31.823 0.115 0.000 1.000 260 V HN 0.659 nan 8.190 nan 0.000 0.456 261 L N 7.315 128.345 121.223 -0.322 0.000 2.479 261 L HA 0.448 4.765 4.340 -0.038 0.000 0.249 261 L C -1.969 174.731 176.870 -0.284 0.000 1.178 261 L CA -1.327 53.263 54.840 -0.416 0.000 0.811 261 L CB 0.285 41.865 42.059 -0.799 0.000 1.187 261 L HN 0.411 nan 8.230 nan 0.000 0.480 262 P HA 0.132 nan 4.420 nan 0.000 0.274 262 P C -2.235 175.012 177.300 -0.088 0.000 1.256 262 P CA -1.040 61.918 63.100 -0.236 0.000 0.795 262 P CB 0.004 31.506 31.700 -0.331 0.000 1.038 263 P HA -0.095 nan 4.420 nan 0.000 0.226 263 P C 0.960 178.306 177.300 0.076 0.000 1.153 263 P CA 1.222 64.347 63.100 0.041 0.000 0.777 263 P CB -0.346 31.380 31.700 0.044 0.000 0.794 264 S N -1.947 113.825 115.700 0.120 0.000 2.603 264 S HA -0.004 4.443 4.470 -0.038 0.000 0.220 264 S C 0.528 175.247 174.600 0.199 0.000 0.967 264 S CA -0.467 57.841 58.200 0.180 0.000 0.920 264 S CB -1.292 62.068 63.200 0.266 0.000 0.773 264 S HN -0.036 nan 8.310 nan 0.000 0.529 265 F N 5.055 124.960 119.950 -0.075 0.000 2.602 265 F HA 0.232 4.695 4.527 -0.107 0.000 0.385 265 F C -1.626 174.060 175.800 -0.191 0.000 1.063 265 F CA -2.363 55.506 58.000 -0.218 0.000 1.233 265 F CB 0.749 39.523 39.000 -0.377 0.000 1.067 265 F HN 0.028 nan 8.300 nan 0.000 0.564 266 P HA -0.062 nan 4.420 nan 0.000 0.241 266 P C -0.949 175.629 177.300 -1.205 0.000 1.191 266 P CA 1.167 63.670 63.100 -0.995 0.000 0.771 266 P CB 0.053 31.036 31.700 -1.194 0.000 0.929 267 Y N -1.578 118.159 120.300 -0.940 0.000 2.598 267 Y HA 0.557 5.108 4.550 0.001 0.000 0.340 267 Y C 2.048 177.842 175.900 -0.177 0.000 1.038 267 Y CA -0.531 57.257 58.100 -0.519 0.000 1.100 267 Y CB 0.533 38.721 38.460 -0.453 0.000 1.281 267 Y HN -0.312 nan 8.280 nan 0.000 0.488 268 G N 0.051 108.889 108.800 0.063 0.000 2.402 268 G HA2 0.311 4.249 3.960 -0.038 0.000 0.216 268 G HA3 0.311 4.249 3.960 -0.038 0.000 0.216 268 G C 0.375 175.428 174.900 0.254 0.000 1.162 268 G CA 0.879 46.036 45.100 0.094 0.000 0.777 268 G HN 0.931 nan 8.290 nan 0.000 0.539 269 G N -1.649 107.333 108.800 0.304 0.000 2.677 269 G HA2 0.533 4.470 3.960 -0.038 0.000 0.291 269 G HA3 0.533 4.470 3.960 -0.038 0.000 0.291 269 G C -1.786 173.314 174.900 0.334 0.000 1.435 269 G CA -0.715 44.587 45.100 0.336 0.000 0.826 269 G HN 0.298 nan 8.290 nan 0.000 0.491 270 M N 1.447 121.220 119.600 0.288 0.000 2.206 270 M HA 0.338 4.795 4.480 -0.038 0.000 0.272 270 M C 0.106 176.437 176.300 0.051 0.000 1.012 270 M CA -0.898 54.490 55.300 0.148 0.000 0.986 270 M CB 1.901 34.603 32.600 0.170 0.000 1.740 270 M HN 0.558 nan 8.290 nan 0.000 0.472 271 E N 2.394 122.618 120.200 0.040 0.000 2.379 271 E HA 0.023 4.350 4.350 -0.038 0.000 0.209 271 E C -1.041 175.477 176.600 -0.136 0.000 1.284 271 E CA 0.055 56.472 56.400 0.028 0.000 1.333 271 E CB -1.131 28.610 29.700 0.069 0.000 1.307 271 E HN 0.831 nan 8.360 nan 0.000 0.441 272 N N 3.759 122.324 118.700 -0.225 0.000 2.359 272 N HA 0.007 4.724 4.740 -0.038 0.000 0.261 272 N C -2.335 173.005 175.510 -0.284 0.000 1.267 272 N CA -0.721 52.135 53.050 -0.323 0.000 0.864 272 N CB 0.357 38.517 38.487 -0.545 0.000 1.063 272 N HN 0.224 nan 8.380 nan 0.000 0.474 273 P HA -0.052 nan 4.420 nan 0.000 0.267 273 P C 0.129 177.308 177.300 -0.201 0.000 1.205 273 P CA -0.044 62.775 63.100 -0.468 0.000 0.765 273 P CB 0.581 31.876 31.700 -0.675 0.000 0.828 274 C N 0.948 120.183 119.300 -0.107 0.000 5.467 274 C HA -0.199 4.238 4.460 -0.038 0.000 0.269 274 C C 0.476 175.433 174.990 -0.056 0.000 1.868 274 C CA 0.669 59.708 59.018 0.034 0.000 1.676 274 C CB -2.441 25.347 27.740 0.080 0.000 2.513 274 C HN 0.660 nan 8.230 nan 0.000 0.533 275 L N 1.107 122.250 121.223 -0.133 0.000 2.487 275 L HA 0.442 4.759 4.340 -0.038 0.000 0.261 275 L C 0.036 176.869 176.870 -0.062 0.000 1.223 275 L CA 0.419 55.201 54.840 -0.098 0.000 0.883 275 L CB 0.603 42.663 42.059 0.002 0.000 1.065 275 L HN 0.177 nan 8.230 nan 0.000 0.488 276 T N 3.523 117.944 114.554 -0.223 0.000 2.902 276 T HA 0.300 4.627 4.350 -0.038 0.000 0.301 276 T C -0.176 174.605 174.700 0.136 0.000 1.012 276 T CA 0.628 62.690 62.100 -0.064 0.000 1.151 276 T CB -0.082 68.741 68.868 -0.075 0.000 0.946 276 T HN 0.137 nan 8.240 nan 0.000 0.542 277 F N 3.559 123.392 119.950 -0.195 0.000 2.394 277 F HA 0.535 5.100 4.527 0.065 0.000 0.340 277 F C 0.550 176.158 175.800 -0.320 0.000 1.105 277 F CA -1.519 56.264 58.000 -0.362 0.000 1.124 277 F CB 0.793 39.466 39.000 -0.546 0.000 1.145 277 F HN 0.276 nan 8.300 nan 0.000 0.505 278 V N -0.553 119.221 119.914 -0.233 0.000 2.962 278 V HA 0.637 4.734 4.120 -0.038 0.000 0.313 278 V C -0.234 175.810 176.094 -0.083 0.000 1.099 278 V CA -0.896 61.354 62.300 -0.084 0.000 0.971 278 V CB 1.385 33.143 31.823 -0.109 0.000 1.028 278 V HN 0.717 nan 8.190 nan 0.000 0.430 279 T N 3.294 117.945 114.554 0.161 0.000 2.919 279 T HA 0.361 4.688 4.350 -0.038 0.000 0.302 279 T C -1.088 173.696 174.700 0.141 0.000 1.031 279 T CA -0.683 61.526 62.100 0.183 0.000 1.127 279 T CB 1.146 70.132 68.868 0.197 0.000 0.952 279 T HN 0.862 nan 8.240 nan 0.000 0.540 280 P HA -0.015 nan 4.420 nan 0.000 0.234 280 P C 1.240 178.623 177.300 0.139 0.000 1.167 280 P CA 0.726 63.897 63.100 0.117 0.000 0.763 280 P CB -0.338 31.398 31.700 0.061 0.000 0.835 281 T N -3.024 111.625 114.554 0.158 0.000 3.098 281 T HA 0.000 4.327 4.350 -0.038 0.000 0.266 281 T C 1.715 176.536 174.700 0.202 0.000 1.145 281 T CA 0.387 62.599 62.100 0.187 0.000 1.092 281 T CB -1.100 67.941 68.868 0.288 0.000 0.908 281 T HN 0.080 nan 8.240 nan 0.000 0.526 282 L N -0.020 121.339 121.223 0.228 0.000 2.478 282 L HA 0.264 4.581 4.340 -0.038 0.000 0.223 282 L C 1.178 178.153 176.870 0.175 0.000 1.140 282 L CA 0.377 55.375 54.840 0.263 0.000 0.842 282 L CB -0.450 41.872 42.059 0.438 0.000 0.953 282 L HN 0.308 nan 8.230 nan 0.000 0.452 283 L N 0.971 122.265 121.223 0.117 0.000 2.416 283 L HA 0.099 4.416 4.340 -0.038 0.000 0.243 283 L C 1.680 178.561 176.870 0.018 0.000 1.373 283 L CA -0.430 54.420 54.840 0.017 0.000 1.227 283 L CB -0.041 42.029 42.059 0.018 0.000 1.428 283 L HN 0.116 nan 8.230 nan 0.000 0.425 284 A N 0.743 123.578 122.820 0.025 0.000 2.119 284 A HA 0.205 4.502 4.320 -0.038 0.000 0.216 284 A C 1.933 179.522 177.584 0.009 0.000 1.152 284 A CA 0.963 53.011 52.037 0.019 0.000 0.708 284 A CB -0.142 18.871 19.000 0.022 0.000 0.805 284 A HN 0.774 nan 8.150 nan 0.000 0.460 285 G N -0.134 108.675 108.800 0.015 0.000 2.195 285 G HA2 -0.291 3.646 3.960 -0.038 0.000 0.246 285 G HA3 -0.291 3.646 3.960 -0.038 0.000 0.246 285 G C 0.282 175.245 174.900 0.105 0.000 0.984 285 G CA 0.946 46.062 45.100 0.027 0.000 0.633 285 G HN 0.935 nan 8.290 nan 0.000 0.525 286 D N -0.403 120.057 120.400 0.100 0.000 2.556 286 D HA 0.240 4.857 4.640 -0.038 0.000 0.237 286 D C 1.005 177.357 176.300 0.086 0.000 1.296 286 D CA 0.370 54.447 54.000 0.128 0.000 0.807 286 D CB -0.407 40.422 40.800 0.047 0.000 1.084 286 D HN 0.519 nan 8.370 nan 0.000 0.510 287 K N -0.173 120.261 120.400 0.056 0.000 3.407 287 K HA -0.229 4.068 4.320 -0.038 0.000 0.312 287 K C 1.151 177.801 176.600 0.084 0.000 1.302 287 K CA 1.074 57.381 56.287 0.034 0.000 0.931 287 K CB -2.399 30.095 32.500 -0.010 0.000 1.257 287 K HN 0.331 nan 8.250 nan 0.000 0.454 288 S N 0.382 116.114 115.700 0.054 0.000 2.481 288 S HA -0.030 4.417 4.470 -0.038 0.000 0.231 288 S C 1.335 176.028 174.600 0.154 0.000 0.996 288 S CA 0.619 58.845 58.200 0.044 0.000 0.942 288 S CB -0.060 63.045 63.200 -0.158 0.000 0.768 288 S HN 0.412 nan 8.310 nan 0.000 0.520 289 L N 2.501 123.821 121.223 0.161 0.000 2.791 289 L HA 0.282 4.599 4.340 -0.038 0.000 0.239 289 L C 1.955 178.987 176.870 0.270 0.000 1.203 289 L CA 0.249 55.217 54.840 0.212 0.000 1.002 289 L CB -0.231 41.943 42.059 0.192 0.000 1.295 289 L HN 0.440 nan 8.230 nan 0.000 0.504 290 S N -0.626 115.246 115.700 0.286 0.000 2.555 290 S HA -0.143 4.304 4.470 -0.038 0.000 0.230 290 S C 1.745 176.523 174.600 0.296 0.000 0.978 290 S CA 0.670 59.062 58.200 0.321 0.000 0.934 290 S CB -0.451 62.938 63.200 0.314 0.000 0.766 290 S HN 0.667 nan 8.310 nan 0.000 0.533 291 N N 2.161 121.034 118.700 0.288 0.000 2.272 291 N HA -0.128 4.590 4.740 -0.038 0.000 0.185 291 N C 1.505 177.158 175.510 0.237 0.000 1.014 291 N CA 1.510 54.717 53.050 0.260 0.000 0.870 291 N CB -0.801 37.822 38.487 0.227 0.000 0.975 291 N HN 0.423 nan 8.380 nan 0.000 0.433 292 V N 1.573 121.617 119.914 0.216 0.000 2.407 292 V HA -0.175 3.922 4.120 -0.038 0.000 0.248 292 V C 2.590 178.823 176.094 0.232 0.000 1.055 292 V CA 1.000 63.416 62.300 0.194 0.000 1.049 292 V CB -0.409 31.507 31.823 0.155 0.000 0.662 292 V HN 0.219 nan 8.190 nan 0.000 0.455 293 I N 0.866 121.561 120.570 0.208 0.000 2.179 293 I HA -0.185 3.962 4.170 -0.038 0.000 0.242 293 I C 2.767 179.007 176.117 0.204 0.000 1.088 293 I CA 1.868 63.282 61.300 0.189 0.000 1.357 293 I CB -1.853 36.244 38.000 0.161 0.000 1.051 293 I HN 0.297 nan 8.210 nan 0.000 0.409 294 A N 0.251 123.194 122.820 0.205 0.000 1.917 294 A HA -0.306 3.991 4.320 -0.038 0.000 0.219 294 A C 2.341 180.038 177.584 0.189 0.000 1.182 294 A CA 2.320 54.460 52.037 0.173 0.000 0.633 294 A CB -1.225 17.888 19.000 0.189 0.000 0.819 294 A HN 0.599 nan 8.150 nan 0.000 0.448 295 H N -0.408 118.748 119.070 0.143 0.000 2.293 295 H HA -0.093 4.421 4.556 -0.070 0.000 0.300 295 H C 1.992 177.421 175.328 0.168 0.000 1.082 295 H CA 1.833 57.961 56.048 0.133 0.000 1.308 295 H CB 0.078 29.935 29.762 0.158 0.000 1.375 295 H HN 0.392 nan 8.280 nan 0.000 0.495 296 E N 0.566 121.021 120.200 0.425 0.000 2.106 296 E HA -0.132 4.196 4.350 -0.038 0.000 0.192 296 E C 2.548 179.352 176.600 0.340 0.000 0.984 296 E CA 0.882 57.550 56.400 0.447 0.000 0.806 296 E CB -0.236 29.714 29.700 0.416 0.000 0.750 296 E HN 0.620 nan 8.360 nan 0.000 0.458 297 I N 1.247 121.952 120.570 0.224 0.000 2.151 297 I HA -0.297 3.850 4.170 -0.038 0.000 0.243 297 I C 2.271 178.557 176.117 0.282 0.000 1.080 297 I CA 1.139 62.473 61.300 0.056 0.000 1.339 297 I CB -0.224 37.707 38.000 -0.116 0.000 1.039 297 I HN -0.018 nan 8.210 nan 0.000 0.409 298 S N -0.641 115.192 115.700 0.221 0.000 2.400 298 S HA -0.208 4.239 4.470 -0.038 0.000 0.232 298 S C 1.882 176.660 174.600 0.296 0.000 1.025 298 S CA 0.963 59.321 58.200 0.264 0.000 0.993 298 S CB -0.491 62.721 63.200 0.019 0.000 0.808 298 S HN 0.444 nan 8.310 nan 0.000 0.478 299 H N 1.574 120.746 119.070 0.170 0.000 2.489 299 H HA 0.004 4.560 4.556 -0.001 0.000 0.295 299 H C 2.193 177.563 175.328 0.069 0.000 1.082 299 H CA 1.234 57.353 56.048 0.119 0.000 1.295 299 H CB -0.446 29.365 29.762 0.082 0.000 1.380 299 H HN 0.339 nan 8.280 nan 0.000 0.548 300 S N -0.369 115.411 115.700 0.134 0.000 2.465 300 S HA -0.155 4.292 4.470 -0.038 0.000 0.241 300 S C 1.612 176.037 174.600 -0.291 0.000 1.000 300 S CA 0.772 58.829 58.200 -0.239 0.000 0.964 300 S CB -0.031 62.940 63.200 -0.382 0.000 0.763 300 S HN 0.548 nan 8.310 nan 0.000 0.512 301 W N 1.123 122.542 121.300 0.197 0.000 3.330 301 W HA 0.150 4.789 4.660 -0.036 0.000 0.243 301 W C 0.615 177.182 176.519 0.080 0.000 0.954 301 W CA 0.330 57.749 57.345 0.125 0.000 2.074 301 W CB -1.033 28.482 29.460 0.091 0.000 1.096 301 W HN 0.156 nan 8.180 nan 0.000 0.643 302 T N -0.396 114.376 114.554 0.362 0.000 2.875 302 T HA 0.576 4.903 4.350 -0.038 0.000 0.307 302 T C 0.659 175.532 174.700 0.288 0.000 1.013 302 T CA 0.567 62.814 62.100 0.245 0.000 0.970 302 T CB 0.754 69.772 68.868 0.249 0.000 0.986 302 T HN 0.393 nan 8.240 nan 0.000 0.536 303 G N 4.137 113.071 108.800 0.223 0.000 3.330 303 G HA2 -0.235 3.702 3.960 -0.038 0.000 0.197 303 G HA3 -0.235 3.702 3.960 -0.038 0.000 0.197 303 G C 0.951 175.954 174.900 0.171 0.000 1.284 303 G CA -0.157 45.100 45.100 0.261 0.000 0.921 303 G HN 0.528 nan 8.290 nan 0.000 0.466 304 N N 0.360 119.134 118.700 0.125 0.000 2.402 304 N HA 0.328 5.045 4.740 -0.038 0.000 0.174 304 N C 2.133 177.766 175.510 0.204 0.000 1.027 304 N CA 0.880 53.957 53.050 0.045 0.000 0.891 304 N CB 0.105 38.457 38.487 -0.224 0.000 1.016 304 N HN 0.466 nan 8.380 nan 0.000 0.439 305 L N -0.165 121.145 121.223 0.145 0.000 2.265 305 L HA 0.217 4.534 4.340 -0.038 0.000 0.195 305 L C 0.006 176.809 176.870 -0.111 0.000 1.083 305 L CA 0.403 55.224 54.840 -0.030 0.000 0.798 305 L CB 0.234 42.195 42.059 -0.164 0.000 0.989 305 L HN -0.164 nan 8.230 nan 0.000 0.472 306 V N 0.577 120.435 119.914 -0.092 0.000 2.383 306 V HA 0.281 4.378 4.120 -0.038 0.000 0.275 306 V C -0.272 175.785 176.094 -0.062 0.000 1.036 306 V CA -0.259 61.954 62.300 -0.145 0.000 0.889 306 V CB 1.083 32.727 31.823 -0.297 0.000 0.985 306 V HN 0.198 nan 8.190 nan 0.000 0.459 307 T N 4.713 119.228 114.554 -0.064 0.000 2.863 307 T HA 0.350 4.677 4.350 -0.038 0.000 0.285 307 T C -0.013 174.639 174.700 -0.080 0.000 1.009 307 T CA -0.728 61.365 62.100 -0.011 0.000 0.989 307 T CB 1.041 69.924 68.868 0.025 0.000 1.004 307 T HN 0.853 nan 8.240 nan 0.000 0.455 308 N N 2.285 120.940 118.700 -0.075 0.000 2.492 308 N HA 0.067 4.784 4.740 -0.038 0.000 0.262 308 N C 0.815 176.208 175.510 -0.196 0.000 1.202 308 N CA -0.477 52.497 53.050 -0.125 0.000 0.926 308 N CB 1.463 39.920 38.487 -0.050 0.000 1.078 308 N HN 0.565 nan 8.380 nan 0.000 0.454 309 K N 0.805 121.104 120.400 -0.167 0.000 2.103 309 K HA -0.081 4.216 4.320 -0.038 0.000 0.204 309 K C 0.616 177.111 176.600 -0.175 0.000 1.052 309 K CA 1.214 57.407 56.287 -0.158 0.000 0.945 309 K CB 0.110 32.525 32.500 -0.142 0.000 0.722 309 K HN 0.860 nan 8.250 nan 0.000 0.443 310 T N -5.037 109.453 114.554 -0.106 0.000 2.838 310 T HA 0.218 4.545 4.350 -0.038 0.000 0.292 310 T C 0.020 174.608 174.700 -0.186 0.000 1.113 310 T CA -0.921 61.072 62.100 -0.178 0.000 1.008 310 T CB 0.258 69.160 68.868 0.056 0.000 1.259 310 T HN 0.278 nan 8.240 nan 0.000 0.520 311 W N 0.121 121.473 121.300 0.086 0.000 2.937 311 W HA 0.161 4.786 4.660 -0.058 0.000 0.245 311 W C 1.281 177.856 176.519 0.094 0.000 1.306 311 W CA -0.209 57.165 57.345 0.047 0.000 1.470 311 W CB -0.049 29.369 29.460 -0.070 0.000 1.132 311 W HN 0.685 nan 8.180 nan 0.000 0.675 312 D N -1.096 119.423 120.400 0.198 0.000 2.219 312 D HA -0.131 4.486 4.640 -0.038 0.000 0.205 312 D C 1.356 177.604 176.300 -0.088 0.000 0.970 312 D CA 1.277 55.288 54.000 0.017 0.000 0.851 312 D CB -0.294 40.406 40.800 -0.166 0.000 0.943 312 D HN 0.355 nan 8.370 nan 0.000 0.488 313 H N -0.906 118.307 119.070 0.239 0.000 2.507 313 H HA 0.057 4.588 4.556 -0.041 0.000 0.294 313 H C 1.162 176.578 175.328 0.147 0.000 1.064 313 H CA -0.388 55.775 56.048 0.193 0.000 1.138 313 H CB -0.119 29.673 29.762 0.050 0.000 1.515 313 H HN 0.056 nan 8.280 nan 0.000 0.547 314 F N 2.552 122.620 119.950 0.197 0.000 2.154 314 F HA -0.286 4.201 4.527 -0.065 0.000 0.301 314 F C 2.419 178.291 175.800 0.120 0.000 1.087 314 F CA 1.369 59.490 58.000 0.202 0.000 1.274 314 F CB -0.353 38.832 39.000 0.309 0.000 1.009 314 F HN 0.397 nan 8.300 nan 0.000 0.485 315 W N 0.940 122.255 121.300 0.026 0.000 2.313 315 W HA -0.266 4.373 4.660 -0.035 0.000 0.293 315 W C 1.635 178.087 176.519 -0.112 0.000 1.216 315 W CA 1.386 58.654 57.345 -0.130 0.000 1.223 315 W CB -1.541 27.881 29.460 -0.064 0.000 1.138 315 W HN 0.158 nan 8.180 nan 0.000 0.535 316 L N 1.389 122.013 121.223 -0.998 0.000 1.989 316 L HA -0.301 4.016 4.340 -0.038 0.000 0.211 316 L C 2.632 179.360 176.870 -0.236 0.000 1.071 316 L CA 2.125 56.442 54.840 -0.872 0.000 0.749 316 L CB -1.295 40.370 42.059 -0.657 0.000 0.890 316 L HN -0.008 nan 8.230 nan 0.000 0.431 317 N N -0.226 118.370 118.700 -0.174 0.000 2.013 317 N HA -0.186 4.531 4.740 -0.038 0.000 0.195 317 N C 1.828 177.302 175.510 -0.060 0.000 1.051 317 N CA 1.401 54.436 53.050 -0.026 0.000 0.851 317 N CB -0.219 38.282 38.487 0.025 0.000 1.044 317 N HN 0.252 nan 8.380 nan 0.000 0.422 318 E N -0.310 119.666 120.200 -0.373 0.000 2.072 318 E HA 0.005 4.332 4.350 -0.038 0.000 0.190 318 E C 2.062 178.599 176.600 -0.106 0.000 0.982 318 E CA 0.929 57.089 56.400 -0.400 0.000 0.803 318 E CB -0.663 28.293 29.700 -1.241 0.000 0.755 318 E HN 0.444 nan 8.360 nan 0.000 0.453 319 G N 0.697 109.487 108.800 -0.017 0.000 2.421 319 G HA2 -0.261 3.676 3.960 -0.038 0.000 0.216 319 G HA3 -0.261 3.676 3.960 -0.038 0.000 0.216 319 G C 1.252 176.244 174.900 0.154 0.000 1.171 319 G CA 0.988 46.187 45.100 0.166 0.000 0.775 319 G HN 0.321 nan 8.290 nan 0.000 0.543 320 H N -0.072 119.063 119.070 0.109 0.000 2.421 320 H HA 0.015 4.546 4.556 -0.042 0.000 0.298 320 H C 2.874 178.326 175.328 0.207 0.000 1.087 320 H CA 1.708 57.866 56.048 0.183 0.000 1.330 320 H CB -0.076 29.756 29.762 0.117 0.000 1.388 320 H HN 0.283 nan 8.280 nan 0.000 0.526 321 T N -0.361 114.272 114.554 0.132 0.000 2.777 321 T HA -0.106 4.221 4.350 -0.038 0.000 0.266 321 T C 2.270 176.958 174.700 -0.021 0.000 1.040 321 T CA 1.182 63.198 62.100 -0.141 0.000 1.141 321 T CB -0.336 68.069 68.868 -0.771 0.000 0.868 321 T HN 0.101 nan 8.240 nan 0.000 0.444 322 V N 0.543 120.568 119.914 0.184 0.000 2.490 322 V HA -0.155 3.942 4.120 -0.038 0.000 0.250 322 V C 1.987 178.289 176.094 0.347 0.000 1.061 322 V CA 1.423 63.903 62.300 0.301 0.000 1.064 322 V CB -0.713 31.309 31.823 0.331 0.000 0.670 322 V HN 0.495 nan 8.190 nan 0.000 0.461 323 Y N 0.461 121.008 120.300 0.411 0.000 2.128 323 Y HA -0.228 4.296 4.550 -0.042 0.000 0.284 323 Y C 2.220 178.328 175.900 0.347 0.000 1.154 323 Y CA 1.798 60.174 58.100 0.460 0.000 1.149 323 Y CB -0.161 38.513 38.460 0.357 0.000 0.976 323 Y HN 0.134 nan 8.280 nan 0.000 0.505 324 L N -0.006 121.426 121.223 0.348 0.000 2.109 324 L HA -0.178 4.139 4.340 -0.038 0.000 0.207 324 L C 2.545 179.491 176.870 0.128 0.000 1.086 324 L CA 1.693 56.669 54.840 0.228 0.000 0.760 324 L CB -0.709 41.459 42.059 0.182 0.000 0.910 324 L HN 0.326 nan 8.230 nan 0.000 0.437 325 E N 0.927 121.191 120.200 0.106 0.000 2.070 325 E HA -0.290 4.038 4.350 -0.038 0.000 0.197 325 E C 2.292 178.940 176.600 0.080 0.000 1.004 325 E CA 1.629 58.094 56.400 0.108 0.000 0.805 325 E CB 0.021 29.820 29.700 0.166 0.000 0.744 325 E HN 0.408 nan 8.360 nan 0.000 0.451 326 R N -0.856 119.644 120.500 0.000 0.000 2.115 326 R HA -0.073 4.245 4.340 -0.038 0.000 0.230 326 R C 2.564 178.812 176.300 -0.088 0.000 1.111 326 R CA 1.109 57.152 56.100 -0.096 0.000 0.976 326 R CB -0.265 29.892 30.300 -0.238 0.000 0.870 326 R HN 0.365 nan 8.270 nan 0.000 0.445 327 H N 0.632 119.669 119.070 -0.054 0.000 2.357 327 H HA -0.048 4.484 4.556 -0.040 0.000 0.301 327 H C 2.183 177.519 175.328 0.014 0.000 1.082 327 H CA 1.374 57.401 56.048 -0.034 0.000 1.342 327 H CB -0.066 29.651 29.762 -0.076 0.000 1.389 327 H HN 0.146 nan 8.280 nan 0.000 0.511 328 I N -0.006 120.650 120.570 0.144 0.000 2.127 328 I HA -0.326 3.821 4.170 -0.038 0.000 0.241 328 I C 2.624 178.804 176.117 0.105 0.000 1.075 328 I CA 1.208 62.561 61.300 0.088 0.000 1.334 328 I CB -0.251 37.794 38.000 0.074 0.000 1.040 328 I HN 0.223 nan 8.210 nan 0.000 0.405 329 C N 0.701 120.114 119.300 0.189 0.000 2.435 329 C HA -0.039 4.398 4.460 -0.038 0.000 0.279 329 C C 2.910 178.127 174.990 0.379 0.000 1.321 329 C CA 0.726 59.962 59.018 0.365 0.000 1.752 329 C CB -1.783 26.258 27.740 0.501 0.000 1.959 329 C HN 0.684 nan 8.230 nan 0.000 0.500 330 G N 0.327 109.278 108.800 0.251 0.000 2.402 330 G HA2 -0.161 3.777 3.960 -0.038 0.000 0.216 330 G HA3 -0.161 3.777 3.960 -0.038 0.000 0.216 330 G C 1.843 176.836 174.900 0.156 0.000 1.162 330 G CA 0.319 45.562 45.100 0.238 0.000 0.777 330 G HN 0.426 nan 8.290 nan 0.000 0.539 331 R N -0.018 120.540 120.500 0.097 0.000 2.083 331 R HA 0.035 4.352 4.340 -0.038 0.000 0.237 331 R C 2.662 178.902 176.300 -0.100 0.000 1.137 331 R CA 0.861 56.970 56.100 0.015 0.000 0.951 331 R CB -0.819 29.479 30.300 -0.003 0.000 0.851 331 R HN 0.389 nan 8.270 nan 0.000 0.434 332 L N -0.902 120.173 121.223 -0.247 0.000 2.056 332 L HA -0.114 4.203 4.340 -0.038 0.000 0.207 332 L C 1.380 177.793 176.870 -0.762 0.000 1.078 332 L CA 1.326 55.766 54.840 -0.666 0.000 0.749 332 L CB -0.140 41.202 42.059 -1.195 0.000 0.901 332 L HN 0.099 nan 8.230 nan 0.000 0.433 333 F N -1.181 118.775 119.950 0.010 0.000 2.746 333 F HA 0.479 4.980 4.527 -0.042 0.000 0.320 333 F C 0.912 176.711 175.800 -0.001 0.000 1.097 333 F CA -0.021 57.923 58.000 -0.092 0.000 1.195 333 F CB 0.473 39.241 39.000 -0.387 0.000 1.056 333 F HN -0.014 nan 8.300 nan 0.000 0.562 334 G N 0.904 109.826 108.800 0.203 0.000 2.576 334 G HA2 -0.114 3.823 3.960 -0.038 0.000 0.686 334 G HA3 -0.114 3.823 3.960 -0.038 0.000 0.686 334 G C 0.066 175.111 174.900 0.242 0.000 1.242 334 G CA -0.356 44.854 45.100 0.183 0.000 0.819 334 G HN 0.030 nan 8.290 nan 0.000 0.655 335 E N 0.355 120.669 120.200 0.190 0.000 2.118 335 E HA -0.087 4.240 4.350 -0.038 0.000 0.195 335 E C 2.305 179.048 176.600 0.239 0.000 0.992 335 E CA 2.250 58.780 56.400 0.216 0.000 0.804 335 E CB -0.103 29.692 29.700 0.158 0.000 0.741 335 E HN 0.611 nan 8.360 nan 0.000 0.458 336 K N -0.829 119.681 120.400 0.183 0.000 2.147 336 K HA -0.141 4.156 4.320 -0.038 0.000 0.205 336 K C 2.002 178.787 176.600 0.309 0.000 1.049 336 K CA 1.235 57.639 56.287 0.194 0.000 0.936 336 K CB -0.321 32.262 32.500 0.137 0.000 0.722 336 K HN 0.171 nan 8.250 nan 0.000 0.446 337 F N 2.096 122.132 119.950 0.142 0.000 2.146 337 F HA -0.097 4.405 4.527 -0.041 0.000 0.298 337 F C 2.456 178.378 175.800 0.202 0.000 1.096 337 F CA 1.171 59.252 58.000 0.134 0.000 1.275 337 F CB -0.141 38.906 39.000 0.077 0.000 1.008 337 F HN -0.155 nan 8.300 nan 0.000 0.480 338 R N -0.581 120.026 120.500 0.177 0.000 2.096 338 R HA -0.222 4.095 4.340 -0.038 0.000 0.240 338 R C 2.456 178.753 176.300 -0.006 0.000 1.139 338 R CA 2.179 58.291 56.100 0.020 0.000 0.952 338 R CB -0.747 29.602 30.300 0.081 0.000 0.854 338 R HN 0.433 nan 8.270 nan 0.000 0.436 339 H N -1.204 117.908 119.070 0.070 0.000 2.353 339 H HA -0.179 4.355 4.556 -0.037 0.000 0.300 339 H C 2.001 177.414 175.328 0.141 0.000 1.090 339 H CA 1.719 57.863 56.048 0.159 0.000 1.327 339 H CB -0.231 29.679 29.762 0.248 0.000 1.383 339 H HN 0.265 nan 8.280 nan 0.000 0.508 340 F N 2.300 122.289 119.950 0.065 0.000 2.095 340 F HA -0.229 4.274 4.527 -0.040 0.000 0.298 340 F C 1.840 177.538 175.800 -0.170 0.000 1.104 340 F CA 1.882 59.858 58.000 -0.040 0.000 1.232 340 F CB -0.349 38.615 39.000 -0.060 0.000 0.987 340 F HN 0.052 nan 8.300 nan 0.000 0.475 341 N N 0.100 118.636 118.700 -0.273 0.000 2.270 341 N HA -0.044 4.674 4.740 -0.038 0.000 0.181 341 N C 1.963 177.230 175.510 -0.405 0.000 1.016 341 N CA 0.898 53.696 53.050 -0.420 0.000 0.870 341 N CB -0.357 37.861 38.487 -0.448 0.000 0.979 341 N HN 0.383 nan 8.380 nan 0.000 0.431 342 A N 0.964 123.580 122.820 -0.341 0.000 1.902 342 A HA -0.107 4.190 4.320 -0.038 0.000 0.217 342 A C 2.083 179.603 177.584 -0.107 0.000 1.181 342 A CA 1.073 52.936 52.037 -0.289 0.000 0.623 342 A CB -0.675 18.192 19.000 -0.222 0.000 0.818 342 A HN 0.257 nan 8.150 nan 0.000 0.443 343 L N 0.085 121.186 121.223 -0.203 0.000 2.109 343 L HA 0.063 4.380 4.340 -0.038 0.000 0.207 343 L C 2.369 179.045 176.870 -0.322 0.000 1.086 343 L CA 2.093 56.638 54.840 -0.492 0.000 0.760 343 L CB -1.117 40.676 42.059 -0.443 0.000 0.910 343 L HN 0.298 nan 8.230 nan 0.000 0.437 344 G N -0.804 107.765 108.800 -0.385 0.000 2.440 344 G HA2 -0.264 3.673 3.960 -0.038 0.000 0.218 344 G HA3 -0.264 3.673 3.960 -0.038 0.000 0.218 344 G C 1.519 176.303 174.900 -0.194 0.000 1.154 344 G CA 0.643 45.542 45.100 -0.334 0.000 0.767 344 G HN 0.581 nan 8.290 nan 0.000 0.552 345 G N -0.272 108.414 108.800 -0.191 0.000 2.408 345 G HA2 -0.231 3.706 3.960 -0.038 0.000 0.217 345 G HA3 -0.231 3.706 3.960 -0.038 0.000 0.217 345 G C 1.588 176.492 174.900 0.006 0.000 1.150 345 G CA 0.835 45.862 45.100 -0.121 0.000 0.776 345 G HN 0.432 nan 8.290 nan 0.000 0.542 346 W N 2.064 123.292 121.300 -0.120 0.000 2.363 346 W HA -0.079 4.558 4.660 -0.038 0.000 0.296 346 W C 2.215 178.677 176.519 -0.094 0.000 1.212 346 W CA 1.533 58.838 57.345 -0.067 0.000 1.260 346 W CB -0.521 28.846 29.460 -0.155 0.000 1.131 346 W HN 0.221 nan 8.180 nan 0.000 0.530 347 G N 0.616 109.449 108.800 0.056 0.000 2.442 347 G HA2 -0.298 3.639 3.960 -0.038 0.000 0.219 347 G HA3 -0.298 3.639 3.960 -0.038 0.000 0.219 347 G C 1.372 176.217 174.900 -0.092 0.000 1.141 347 G CA 0.983 46.069 45.100 -0.023 0.000 0.763 347 G HN 0.207 nan 8.290 nan 0.000 0.554 348 E N -0.072 120.069 120.200 -0.098 0.000 2.152 348 E HA -0.043 4.284 4.350 -0.038 0.000 0.192 348 E C 2.465 178.993 176.600 -0.121 0.000 0.983 348 E CA 0.392 56.734 56.400 -0.096 0.000 0.818 348 E CB -0.294 29.353 29.700 -0.089 0.000 0.758 348 E HN 0.413 nan 8.360 nan 0.000 0.467 349 L N 1.467 122.584 121.223 -0.176 0.000 2.093 349 L HA -0.169 4.148 4.340 -0.038 0.000 0.208 349 L C 2.154 178.857 176.870 -0.278 0.000 1.085 349 L CA 1.640 56.339 54.840 -0.235 0.000 0.755 349 L CB -0.369 41.468 42.059 -0.369 0.000 0.904 349 L HN 0.031 nan 8.230 nan 0.000 0.435 350 Q N -0.470 119.131 119.800 -0.331 0.000 2.045 350 Q HA -0.238 4.079 4.340 -0.038 0.000 0.206 350 Q C 1.971 177.894 176.000 -0.129 0.000 0.991 350 Q CA 1.907 57.574 55.803 -0.226 0.000 0.851 350 Q CB -0.353 28.297 28.738 -0.147 0.000 0.911 350 Q HN 0.573 nan 8.270 nan 0.000 0.418 351 N N 0.241 118.876 118.700 -0.109 0.000 2.069 351 N HA -0.132 4.585 4.740 -0.038 0.000 0.191 351 N C 1.894 177.353 175.510 -0.085 0.000 1.031 351 N CA 1.558 54.555 53.050 -0.088 0.000 0.852 351 N CB -0.556 37.884 38.487 -0.080 0.000 1.018 351 N HN 0.068 nan 8.380 nan 0.000 0.423 352 S N 0.314 115.969 115.700 -0.075 0.000 2.359 352 S HA -0.059 4.388 4.470 -0.038 0.000 0.224 352 S C 2.239 176.883 174.600 0.072 0.000 1.035 352 S CA 0.901 59.084 58.200 -0.029 0.000 1.018 352 S CB -0.327 62.904 63.200 0.053 0.000 0.876 352 S HN 0.106 nan 8.310 nan 0.000 0.448 353 V N 1.852 121.788 119.914 0.037 0.000 2.358 353 V HA -0.168 3.930 4.120 -0.038 0.000 0.246 353 V C 2.355 178.475 176.094 0.042 0.000 1.047 353 V CA 1.849 64.183 62.300 0.056 0.000 1.035 353 V CB -0.551 31.239 31.823 -0.054 0.000 0.658 353 V HN 0.419 nan 8.190 nan 0.000 0.452 354 K N 0.038 120.429 120.400 -0.014 0.000 2.032 354 K HA -0.197 4.101 4.320 -0.038 0.000 0.209 354 K C 2.174 178.759 176.600 -0.025 0.000 1.048 354 K CA 2.138 58.413 56.287 -0.020 0.000 0.927 354 K CB -0.399 32.076 32.500 -0.041 0.000 0.712 354 K HN 0.502 nan 8.250 nan 0.000 0.441 355 T N 0.436 114.947 114.554 -0.071 0.000 2.674 355 T HA -0.127 4.200 4.350 -0.038 0.000 0.265 355 T C 1.554 176.178 174.700 -0.128 0.000 1.039 355 T CA 1.644 63.658 62.100 -0.143 0.000 1.150 355 T CB -0.406 68.302 68.868 -0.268 0.000 0.864 355 T HN 0.122 nan 8.240 nan 0.000 0.427 356 F N 1.541 121.422 119.950 -0.114 0.000 2.146 356 F HA 0.259 4.761 4.527 -0.041 0.000 0.298 356 F C 1.817 177.594 175.800 -0.039 0.000 1.096 356 F CA 1.051 58.944 58.000 -0.178 0.000 1.275 356 F CB -0.689 38.172 39.000 -0.231 0.000 1.008 356 F HN 0.441 nan 8.300 nan 0.000 0.480 357 G N -0.029 108.890 108.800 0.198 0.000 2.770 357 G HA2 -0.126 3.811 3.960 -0.038 0.000 0.686 357 G HA3 -0.126 3.811 3.960 -0.038 0.000 0.686 357 G C 0.399 175.378 174.900 0.131 0.000 1.180 357 G CA -0.198 44.988 45.100 0.143 0.000 0.767 357 G HN 0.397 nan 8.290 nan 0.000 0.646 358 E N -0.300 119.938 120.200 0.064 0.000 2.472 358 E HA -0.055 4.273 4.350 -0.038 0.000 0.200 358 E C 1.732 178.341 176.600 0.016 0.000 1.046 358 E CA 1.560 57.974 56.400 0.024 0.000 0.871 358 E CB -0.045 29.652 29.700 -0.004 0.000 0.806 358 E HN 0.919 nan 8.360 nan 0.000 0.533 359 T N -2.925 111.654 114.554 0.042 0.000 3.044 359 T HA 0.035 4.362 4.350 -0.038 0.000 0.260 359 T C 0.298 175.010 174.700 0.020 0.000 1.019 359 T CA -0.448 61.660 62.100 0.013 0.000 0.921 359 T CB -0.430 68.440 68.868 0.003 0.000 1.053 359 T HN 0.266 nan 8.240 nan 0.000 0.533 360 H N 2.986 122.042 119.070 -0.023 0.000 3.001 360 H HA 0.164 4.697 4.556 -0.038 0.000 0.334 360 H C -1.570 173.681 175.328 -0.128 0.000 1.034 360 H CA -0.978 55.050 56.048 -0.033 0.000 1.420 360 H CB 1.047 30.818 29.762 0.014 0.000 1.405 360 H HN -0.045 nan 8.280 nan 0.000 0.593 361 P HA -0.187 nan 4.420 nan 0.000 0.217 361 P C 0.325 177.409 177.300 -0.360 0.000 1.148 361 P CA 1.376 64.315 63.100 -0.269 0.000 0.828 361 P CB 0.104 31.617 31.700 -0.311 0.000 0.783 362 F N -0.910 119.053 119.950 0.021 0.000 2.693 362 F HA 0.070 4.573 4.527 -0.040 0.000 0.303 362 F C 1.686 177.131 175.800 -0.591 0.000 1.143 362 F CA 0.715 58.521 58.000 -0.323 0.000 1.389 362 F CB -0.842 37.922 39.000 -0.394 0.000 1.060 362 F HN -0.031 nan 8.300 nan 0.000 0.535 363 T N -3.628 110.732 114.554 -0.322 0.000 3.069 363 T HA 0.160 4.487 4.350 -0.038 0.000 0.252 363 T C 0.709 175.312 174.700 -0.162 0.000 1.053 363 T CA -0.321 61.645 62.100 -0.224 0.000 0.964 363 T CB -0.173 68.610 68.868 -0.142 0.000 1.005 363 T HN -0.018 nan 8.240 nan 0.000 0.532 364 K N 0.671 120.960 120.400 -0.183 0.000 2.319 364 K HA 0.292 4.589 4.320 -0.038 0.000 0.265 364 K C 0.741 177.257 176.600 -0.141 0.000 1.000 364 K CA -0.558 55.635 56.287 -0.158 0.000 0.943 364 K CB 0.950 33.356 32.500 -0.156 0.000 0.950 364 K HN -0.070 nan 8.250 nan 0.000 0.485 365 L N 2.588 123.707 121.223 -0.175 0.000 2.044 365 L HA -0.048 4.269 4.340 -0.038 0.000 0.205 365 L C 0.239 177.026 176.870 -0.139 0.000 1.075 365 L CA 1.501 56.197 54.840 -0.240 0.000 0.747 365 L CB 0.425 42.180 42.059 -0.506 0.000 0.903 365 L HN 0.330 nan 8.230 nan 0.000 0.435 366 V N 1.307 121.150 119.914 -0.120 0.000 2.370 366 V HA 0.417 4.514 4.120 -0.038 0.000 0.279 366 V C 0.021 176.104 176.094 -0.018 0.000 1.029 366 V CA -0.482 61.834 62.300 0.026 0.000 0.870 366 V CB 1.084 32.986 31.823 0.131 0.000 0.984 366 V HN 0.087 nan 8.190 nan 0.000 0.451 367 V N 1.187 121.065 119.914 -0.060 0.000 3.166 367 V HA 0.784 4.882 4.120 -0.038 0.000 0.317 367 V C -0.829 175.198 176.094 -0.112 0.000 1.136 367 V CA -0.797 61.379 62.300 -0.207 0.000 1.035 367 V CB 2.289 33.885 31.823 -0.377 0.000 1.110 367 V HN 0.728 nan 8.190 nan 0.000 0.450 368 D N 0.639 120.950 120.400 -0.148 0.000 2.462 368 D HA 0.400 5.017 4.640 -0.038 0.000 0.245 368 D C 0.202 176.575 176.300 0.123 0.000 1.122 368 D CA -0.262 53.735 54.000 -0.005 0.000 0.864 368 D CB 1.192 41.980 40.800 -0.021 0.000 1.098 368 D HN 0.601 nan 8.370 nan 0.000 0.541 369 L N 2.565 123.903 121.223 0.193 0.000 2.627 369 L HA 0.125 4.442 4.340 -0.038 0.000 0.232 369 L C 0.549 177.543 176.870 0.208 0.000 1.150 369 L CA 0.098 55.097 54.840 0.265 0.000 0.917 369 L CB -0.223 41.983 42.059 0.244 0.000 1.104 369 L HN 0.321 nan 8.230 nan 0.000 0.445 370 T N 0.673 115.326 114.554 0.166 0.000 2.866 370 T HA -0.070 4.257 4.350 -0.038 0.000 0.293 370 T C 0.552 175.353 174.700 0.168 0.000 1.005 370 T CA 0.085 62.273 62.100 0.147 0.000 1.162 370 T CB 0.263 69.193 68.868 0.103 0.000 0.968 370 T HN 0.316 nan 8.240 nan 0.000 0.530 371 D N -0.112 120.408 120.400 0.201 0.000 3.077 371 D HA -0.149 4.468 4.640 -0.038 0.000 0.217 371 D C -0.176 176.279 176.300 0.258 0.000 1.162 371 D CA 0.839 54.982 54.000 0.238 0.000 0.943 371 D CB -0.678 40.212 40.800 0.150 0.000 1.122 371 D HN 0.424 nan 8.370 nan 0.000 0.413 372 I N 1.248 121.932 120.570 0.190 0.000 2.406 372 I HA 0.155 4.302 4.170 -0.038 0.000 0.290 372 I C 0.503 176.423 176.117 -0.328 0.000 0.999 372 I CA -0.806 60.478 61.300 -0.027 0.000 1.124 372 I CB 1.731 39.755 38.000 0.040 0.000 1.289 372 I HN -0.211 nan 8.210 nan 0.000 0.441 373 D N 9.195 129.098 120.400 -0.828 0.000 2.382 373 D HA 0.107 4.724 4.640 -0.038 0.000 0.259 373 D C -1.697 174.310 176.300 -0.490 0.000 1.224 373 D CA -1.635 51.691 54.000 -1.123 0.000 0.894 373 D CB 1.602 41.748 40.800 -1.091 0.000 1.127 373 D HN 0.196 nan 8.370 nan 0.000 0.487 374 P HA -0.130 nan 4.420 nan 0.000 0.217 374 P C 0.656 177.811 177.300 -0.241 0.000 1.148 374 P CA 0.863 63.788 63.100 -0.293 0.000 0.828 374 P CB 0.298 31.743 31.700 -0.425 0.000 0.783 375 D N -1.265 118.996 120.400 -0.231 0.000 2.219 375 D HA -0.081 4.536 4.640 -0.038 0.000 0.205 375 D C 1.888 178.137 176.300 -0.084 0.000 0.970 375 D CA 0.855 54.779 54.000 -0.126 0.000 0.851 375 D CB -0.376 40.389 40.800 -0.060 0.000 0.943 375 D HN 0.053 nan 8.370 nan 0.000 0.488 376 V N 0.924 120.745 119.914 -0.155 0.000 2.446 376 V HA -0.070 4.027 4.120 -0.038 0.000 0.244 376 V C 2.405 178.409 176.094 -0.148 0.000 1.039 376 V CA 1.474 63.687 62.300 -0.145 0.000 1.045 376 V CB -0.448 31.262 31.823 -0.188 0.000 0.681 376 V HN 0.151 nan 8.190 nan 0.000 0.459 377 A N -1.218 121.458 122.820 -0.240 0.000 2.066 377 A HA -0.082 4.215 4.320 -0.038 0.000 0.218 377 A C 1.182 178.755 177.584 -0.019 0.000 1.157 377 A CA 0.172 51.993 52.037 -0.360 0.000 0.670 377 A CB -0.577 18.026 19.000 -0.661 0.000 0.804 377 A HN 0.540 nan 8.150 nan 0.000 0.453 378 Y N 2.258 122.517 120.300 -0.068 0.000 2.881 378 Y HA 0.194 4.724 4.550 -0.035 0.000 0.335 378 Y C 0.752 176.741 175.900 0.147 0.000 1.263 378 Y CA 0.544 58.675 58.100 0.051 0.000 1.572 378 Y CB 0.191 38.658 38.460 0.012 0.000 1.237 378 Y HN 0.403 nan 8.280 nan 0.000 0.568 379 S N 1.426 116.930 115.700 -0.326 0.000 2.727 379 S HA 0.339 4.786 4.470 -0.038 0.000 0.278 379 S C 0.195 174.684 174.600 -0.185 0.000 1.186 379 S CA -0.359 57.712 58.200 -0.215 0.000 0.836 379 S CB 1.067 64.393 63.200 0.210 0.000 1.186 379 S HN 0.432 nan 8.310 nan 0.000 0.499 380 S N 0.253 115.908 115.700 -0.075 0.000 2.515 380 S HA 0.022 4.469 4.470 -0.038 0.000 0.231 380 S C 1.753 176.469 174.600 0.193 0.000 0.987 380 S CA 0.730 58.937 58.200 0.012 0.000 0.936 380 S CB -0.544 62.614 63.200 -0.070 0.000 0.766 380 S HN 0.523 nan 8.310 nan 0.000 0.528 381 V N 3.303 123.331 119.914 0.190 0.000 2.255 381 V HA -0.141 3.956 4.120 -0.038 0.000 0.247 381 V C -0.397 175.807 176.094 0.184 0.000 1.051 381 V CA 1.804 64.196 62.300 0.154 0.000 1.018 381 V CB -1.691 30.200 31.823 0.114 0.000 0.641 381 V HN 0.355 nan 8.190 nan 0.000 0.445 382 P HA -0.178 nan 4.420 nan 0.000 0.218 382 P C 1.259 178.634 177.300 0.125 0.000 1.148 382 P CA 1.753 64.969 63.100 0.193 0.000 0.822 382 P CB -0.118 31.707 31.700 0.208 0.000 0.784 383 Y N 0.800 121.171 120.300 0.117 0.000 2.109 383 Y HA -0.124 4.392 4.550 -0.057 0.000 0.285 383 Y C 2.694 178.701 175.900 0.178 0.000 1.131 383 Y CA 1.464 59.642 58.100 0.129 0.000 1.121 383 Y CB -0.896 37.611 38.460 0.077 0.000 0.987 383 Y HN -0.066 nan 8.280 nan 0.000 0.495 384 E N -0.223 120.166 120.200 0.315 0.000 2.216 384 E HA -0.064 4.263 4.350 -0.038 0.000 0.192 384 E C 1.917 178.678 176.600 0.268 0.000 0.973 384 E CA 0.405 56.961 56.400 0.260 0.000 0.851 384 E CB -0.088 29.680 29.700 0.112 0.000 0.804 384 E HN 0.389 nan 8.360 nan 0.000 0.477 385 K N 0.753 121.253 120.400 0.167 0.000 2.155 385 K HA -0.039 4.258 4.320 -0.038 0.000 0.203 385 K C 2.041 178.737 176.600 0.160 0.000 1.052 385 K CA 1.057 57.425 56.287 0.136 0.000 0.948 385 K CB -0.116 32.391 32.500 0.013 0.000 0.728 385 K HN 0.098 nan 8.250 nan 0.000 0.448 386 G N 0.790 109.687 108.800 0.161 0.000 2.421 386 G HA2 -0.286 3.651 3.960 -0.038 0.000 0.216 386 G HA3 -0.286 3.651 3.960 -0.038 0.000 0.216 386 G C 1.311 176.343 174.900 0.220 0.000 1.171 386 G CA 0.653 45.867 45.100 0.189 0.000 0.775 386 G HN 0.405 nan 8.290 nan 0.000 0.543 387 F N 2.443 122.503 119.950 0.183 0.000 2.134 387 F HA 0.081 4.584 4.527 -0.039 0.000 0.299 387 F C 2.753 178.707 175.800 0.257 0.000 1.097 387 F CA 1.424 59.552 58.000 0.213 0.000 1.264 387 F CB -0.205 38.919 39.000 0.205 0.000 1.001 387 F HN 0.225 nan 8.300 nan 0.000 0.479 388 A N 0.606 123.663 122.820 0.394 0.000 1.908 388 A HA -0.183 4.114 4.320 -0.038 0.000 0.218 388 A C 2.113 179.797 177.584 0.165 0.000 1.181 388 A CA 1.742 54.045 52.037 0.445 0.000 0.627 388 A CB -1.295 18.166 19.000 0.768 0.000 0.818 388 A HN 0.532 nan 8.150 nan 0.000 0.445 389 L N -0.087 121.109 121.223 -0.044 0.000 2.012 389 L HA -0.143 4.174 4.340 -0.038 0.000 0.210 389 L C 2.286 178.890 176.870 -0.443 0.000 1.073 389 L CA 1.810 56.263 54.840 -0.645 0.000 0.748 389 L CB -0.546 41.158 42.059 -0.592 0.000 0.891 389 L HN 0.418 nan 8.230 nan 0.000 0.431 390 L N -1.884 119.148 121.223 -0.319 0.000 2.046 390 L HA -0.221 4.096 4.340 -0.038 0.000 0.208 390 L C 2.462 178.951 176.870 -0.635 0.000 1.077 390 L CA 1.291 55.850 54.840 -0.469 0.000 0.747 390 L CB -0.729 41.070 42.059 -0.433 0.000 0.896 390 L HN 0.289 nan 8.230 nan 0.000 0.432 391 F N -0.104 119.459 119.950 -0.646 0.000 2.146 391 F HA -0.244 4.262 4.527 -0.035 0.000 0.298 391 F C 2.577 178.135 175.800 -0.404 0.000 1.096 391 F CA 1.057 58.738 58.000 -0.531 0.000 1.275 391 F CB -0.612 37.982 39.000 -0.676 0.000 1.008 391 F HN 0.037 nan 8.300 nan 0.000 0.480 392 Y N 0.638 120.658 120.300 -0.468 0.000 2.128 392 Y HA -0.237 4.289 4.550 -0.039 0.000 0.284 392 Y C 2.051 177.605 175.900 -0.576 0.000 1.154 392 Y CA 2.023 59.827 58.100 -0.495 0.000 1.149 392 Y CB -0.843 37.390 38.460 -0.377 0.000 0.976 392 Y HN 0.107 nan 8.280 nan 0.000 0.505 393 L N 0.324 121.025 121.223 -0.871 0.000 2.046 393 L HA -0.198 4.119 4.340 -0.038 0.000 0.208 393 L C 2.635 178.929 176.870 -0.960 0.000 1.077 393 L CA 1.847 56.108 54.840 -0.965 0.000 0.747 393 L CB -0.739 40.873 42.059 -0.746 0.000 0.896 393 L HN 0.349 nan 8.230 nan 0.000 0.432 394 E N 0.351 119.871 120.200 -1.133 0.000 2.049 394 E HA -0.322 4.005 4.350 -0.038 0.000 0.198 394 E C 2.128 178.472 176.600 -0.427 0.000 1.007 394 E CA 1.851 57.836 56.400 -0.692 0.000 0.809 394 E CB -0.064 29.426 29.700 -0.350 0.000 0.749 394 E HN 0.543 nan 8.360 nan 0.000 0.450 395 Q N -0.172 119.309 119.800 -0.531 0.000 2.167 395 Q HA -0.143 4.174 4.340 -0.038 0.000 0.202 395 Q C 2.304 178.068 176.000 -0.393 0.000 0.970 395 Q CA 1.030 56.572 55.803 -0.434 0.000 0.855 395 Q CB -0.059 28.371 28.738 -0.514 0.000 0.911 395 Q HN 0.288 nan 8.270 nan 0.000 0.438 396 L N 0.078 120.978 121.223 -0.539 0.000 2.093 396 L HA -0.091 4.226 4.340 -0.038 0.000 0.208 396 L C 1.542 178.176 176.870 -0.393 0.000 1.085 396 L CA 1.629 56.165 54.840 -0.507 0.000 0.755 396 L CB 0.033 41.637 42.059 -0.759 0.000 0.904 396 L HN 0.158 nan 8.230 nan 0.000 0.435 397 L N -1.226 119.749 121.223 -0.412 0.000 2.628 397 L HA 0.368 4.685 4.340 -0.038 0.000 0.229 397 L C 1.177 177.951 176.870 -0.161 0.000 1.137 397 L CA 0.533 55.151 54.840 -0.370 0.000 0.909 397 L CB -0.028 41.634 42.059 -0.663 0.000 1.137 397 L HN 0.453 nan 8.230 nan 0.000 0.470 398 G N -1.059 107.671 108.800 -0.118 0.000 2.227 398 G HA2 0.107 4.044 3.960 -0.038 0.000 0.168 398 G HA3 0.107 4.044 3.960 -0.038 0.000 0.168 398 G C 0.435 175.347 174.900 0.019 0.000 1.006 398 G CA -0.352 44.729 45.100 -0.032 0.000 0.684 398 G HN 0.717 nan 8.290 nan 0.000 0.489 399 G N -0.706 108.104 108.800 0.018 0.000 2.462 399 G HA2 0.377 4.314 3.960 -0.038 0.000 0.685 399 G HA3 0.377 4.314 3.960 -0.038 0.000 0.685 399 G C -1.207 173.813 174.900 0.200 0.000 1.295 399 G CA 0.263 45.408 45.100 0.075 0.000 0.941 399 G HN 0.544 nan 8.290 nan 0.000 0.554 400 P HA -0.023 nan 4.420 nan 0.000 0.217 400 P C 1.322 178.797 177.300 0.292 0.000 1.151 400 P CA 1.673 65.003 63.100 0.383 0.000 0.828 400 P CB 0.134 32.098 31.700 0.439 0.000 0.788 401 E N -0.183 120.137 120.200 0.201 0.000 2.051 401 E HA -0.137 4.190 4.350 -0.038 0.000 0.192 401 E C 2.228 178.944 176.600 0.193 0.000 0.991 401 E CA 0.937 57.427 56.400 0.149 0.000 0.799 401 E CB -0.477 29.289 29.700 0.111 0.000 0.748 401 E HN 0.229 nan 8.360 nan 0.000 0.449 402 I N 0.103 120.815 120.570 0.237 0.000 2.226 402 I HA -0.261 3.887 4.170 -0.038 0.000 0.245 402 I C 2.202 178.579 176.117 0.433 0.000 1.100 402 I CA 0.946 62.432 61.300 0.310 0.000 1.374 402 I CB -0.132 38.047 38.000 0.299 0.000 1.057 402 I HN 0.083 nan 8.210 nan 0.000 0.413 403 F N 0.872 121.006 119.950 0.306 0.000 2.259 403 F HA -0.089 4.414 4.527 -0.041 0.000 0.298 403 F C 2.140 178.157 175.800 0.360 0.000 1.088 403 F CA 1.243 59.467 58.000 0.373 0.000 1.358 403 F CB -0.079 39.084 39.000 0.272 0.000 1.040 403 F HN -0.102 nan 8.300 nan 0.000 0.505 404 L N -0.722 120.702 121.223 0.336 0.000 2.201 404 L HA -0.120 4.198 4.340 -0.038 0.000 0.212 404 L C 2.707 179.598 176.870 0.035 0.000 1.105 404 L CA 1.101 56.036 54.840 0.159 0.000 0.775 404 L CB -1.311 40.765 42.059 0.029 0.000 0.913 404 L HN 0.263 nan 8.230 nan 0.000 0.440 405 G N 0.008 108.852 108.800 0.073 0.000 2.440 405 G HA2 -0.355 3.582 3.960 -0.038 0.000 0.218 405 G HA3 -0.355 3.582 3.960 -0.038 0.000 0.218 405 G C 1.462 176.235 174.900 -0.211 0.000 1.154 405 G CA 0.799 45.925 45.100 0.043 0.000 0.767 405 G HN 0.363 nan 8.290 nan 0.000 0.552 406 F N 0.927 120.509 119.950 -0.613 0.000 2.134 406 F HA 0.020 4.524 4.527 -0.037 0.000 0.299 406 F C 2.213 177.687 175.800 -0.543 0.000 1.097 406 F CA 1.127 58.398 58.000 -1.215 0.000 1.264 406 F CB -0.401 37.937 39.000 -1.102 0.000 1.001 406 F HN 0.102 nan 8.300 nan 0.000 0.479 407 L N 1.307 122.186 121.223 -0.575 0.000 2.012 407 L HA -0.204 4.113 4.340 -0.038 0.000 0.210 407 L C 2.501 179.249 176.870 -0.204 0.000 1.073 407 L CA 2.134 56.766 54.840 -0.347 0.000 0.748 407 L CB -1.265 40.811 42.059 0.028 0.000 0.891 407 L HN 0.277 nan 8.230 nan 0.000 0.431 408 K N -1.018 119.279 120.400 -0.172 0.000 2.057 408 K HA -0.170 4.127 4.320 -0.038 0.000 0.207 408 K C 1.973 178.486 176.600 -0.145 0.000 1.049 408 K CA 1.388 57.597 56.287 -0.129 0.000 0.931 408 K CB -0.216 32.228 32.500 -0.094 0.000 0.714 408 K HN 0.430 nan 8.250 nan 0.000 0.440 409 A N 0.339 123.050 122.820 -0.181 0.000 1.933 409 A HA -0.202 4.096 4.320 -0.038 0.000 0.218 409 A C 2.039 179.506 177.584 -0.195 0.000 1.175 409 A CA 1.476 53.461 52.037 -0.088 0.000 0.628 409 A CB -0.838 18.201 19.000 0.064 0.000 0.814 409 A HN 0.613 nan 8.150 nan 0.000 0.444 410 Y N 0.716 120.759 120.300 -0.428 0.000 2.145 410 Y HA -0.174 4.351 4.550 -0.042 0.000 0.286 410 Y C 2.252 177.941 175.900 -0.352 0.000 1.145 410 Y CA 1.918 59.706 58.100 -0.519 0.000 1.148 410 Y CB -0.537 37.524 38.460 -0.664 0.000 0.981 410 Y HN 0.048 nan 8.280 nan 0.000 0.507 411 V N 1.173 120.883 119.914 -0.339 0.000 2.252 411 V HA -0.359 3.739 4.120 -0.038 0.000 0.249 411 V C 2.242 178.153 176.094 -0.304 0.000 1.056 411 V CA 2.452 64.576 62.300 -0.293 0.000 1.022 411 V CB -0.789 31.017 31.823 -0.029 0.000 0.641 411 V HN 0.473 nan 8.190 nan 0.000 0.445 412 E N 0.018 120.063 120.200 -0.259 0.000 2.058 412 E HA -0.314 4.013 4.350 -0.038 0.000 0.194 412 E C 2.224 178.604 176.600 -0.366 0.000 0.997 412 E CA 1.655 57.909 56.400 -0.243 0.000 0.801 412 E CB -0.246 29.352 29.700 -0.170 0.000 0.746 412 E HN 0.461 nan 8.360 nan 0.000 0.450 413 K N 0.550 120.595 120.400 -0.592 0.000 2.044 413 K HA -0.153 4.144 4.320 -0.038 0.000 0.210 413 K C 1.042 177.132 176.600 -0.851 0.000 1.049 413 K CA 1.451 57.194 56.287 -0.907 0.000 0.927 413 K CB -0.141 31.321 32.500 -1.731 0.000 0.713 413 K HN 0.052 nan 8.250 nan 0.000 0.443 414 F N 0.600 120.240 119.950 -0.517 0.000 2.654 414 F HA 0.377 4.881 4.527 -0.039 0.000 0.303 414 F C 0.137 175.713 175.800 -0.373 0.000 1.099 414 F CA -0.522 57.220 58.000 -0.431 0.000 1.270 414 F CB 0.038 38.715 39.000 -0.539 0.000 1.024 414 F HN -0.256 nan 8.300 nan 0.000 0.548 415 S N 0.123 115.659 115.700 -0.273 0.000 2.552 415 S HA -0.005 4.442 4.470 -0.038 0.000 0.289 415 S C 0.076 174.462 174.600 -0.357 0.000 1.304 415 S CA 0.253 58.172 58.200 -0.467 0.000 1.063 415 S CB -0.349 62.438 63.200 -0.689 0.000 0.848 415 S HN 0.533 nan 8.310 nan 0.000 0.499 416 Y N -0.828 119.430 120.300 -0.070 0.000 4.668 416 Y HA -0.240 4.287 4.550 -0.039 0.000 0.234 416 Y C 0.485 176.361 175.900 -0.040 0.000 1.056 416 Y CA 0.447 58.510 58.100 -0.063 0.000 2.025 416 Y CB -1.599 36.806 38.460 -0.092 0.000 1.613 416 Y HN 0.388 nan 8.280 nan 0.000 0.653 417 K N 0.332 120.752 120.400 0.034 0.000 2.295 417 K HA 0.795 5.093 4.320 -0.038 0.000 0.239 417 K C -0.179 176.402 176.600 -0.031 0.000 0.991 417 K CA -0.883 55.419 56.287 0.024 0.000 0.845 417 K CB 2.056 34.594 32.500 0.064 0.000 1.197 417 K HN -0.075 nan 8.250 nan 0.000 0.441 418 S N 1.153 116.822 115.700 -0.051 0.000 2.478 418 S HA 0.669 5.116 4.470 -0.038 0.000 0.312 418 S C -0.004 174.506 174.600 -0.151 0.000 1.094 418 S CA -0.842 57.300 58.200 -0.097 0.000 1.081 418 S CB 0.582 63.736 63.200 -0.077 0.000 1.007 418 S HN 0.574 nan 8.310 nan 0.000 0.475 419 I N -0.167 120.269 120.570 -0.224 0.000 3.174 419 I HA 0.829 4.976 4.170 -0.038 0.000 0.313 419 I C -0.130 175.796 176.117 -0.318 0.000 1.155 419 I CA -0.912 60.202 61.300 -0.309 0.000 0.977 419 I CB 2.193 39.852 38.000 -0.568 0.000 1.248 419 I HN 0.580 nan 8.210 nan 0.000 0.453 420 T N -1.368 112.976 114.554 -0.349 0.000 2.922 420 T HA 0.361 4.688 4.350 -0.038 0.000 0.281 420 T C 0.845 175.397 174.700 -0.246 0.000 1.005 420 T CA -0.085 61.677 62.100 -0.563 0.000 0.982 420 T CB 1.375 69.917 68.868 -0.542 0.000 1.158 420 T HN 0.688 nan 8.240 nan 0.000 0.566 421 T N 0.879 115.377 114.554 -0.094 0.000 2.720 421 T HA -0.107 4.220 4.350 -0.038 0.000 0.268 421 T C 1.453 176.387 174.700 0.390 0.000 1.037 421 T CA 1.571 63.898 62.100 0.378 0.000 1.144 421 T CB -0.558 68.725 68.868 0.693 0.000 0.864 421 T HN 0.633 nan 8.240 nan 0.000 0.444 422 D N 1.154 121.692 120.400 0.229 0.000 2.144 422 D HA -0.091 4.526 4.640 -0.038 0.000 0.200 422 D C 1.935 178.322 176.300 0.145 0.000 0.978 422 D CA 0.880 54.986 54.000 0.175 0.000 0.833 422 D CB -0.321 40.548 40.800 0.114 0.000 0.961 422 D HN 0.345 nan 8.370 nan 0.000 0.470 423 D N 0.112 120.562 120.400 0.083 0.000 2.116 423 D HA -0.181 4.436 4.640 -0.038 0.000 0.193 423 D C 1.864 178.287 176.300 0.205 0.000 0.998 423 D CA 0.745 54.781 54.000 0.060 0.000 0.836 423 D CB -0.548 40.112 40.800 -0.233 0.000 0.951 423 D HN 0.355 nan 8.370 nan 0.000 0.449 424 W N 2.281 123.604 121.300 0.038 0.000 2.333 424 W HA -0.189 4.451 4.660 -0.034 0.000 0.316 424 W C 2.409 179.141 176.519 0.355 0.000 1.215 424 W CA 1.899 59.398 57.345 0.256 0.000 1.278 424 W CB -0.228 29.331 29.460 0.165 0.000 1.154 424 W HN -0.144 nan 8.180 nan 0.000 0.486 425 K N 0.100 120.628 120.400 0.214 0.000 2.057 425 K HA -0.228 4.069 4.320 -0.038 0.000 0.207 425 K C 1.870 178.402 176.600 -0.114 0.000 1.049 425 K CA 1.933 58.097 56.287 -0.204 0.000 0.931 425 K CB -0.646 31.807 32.500 -0.078 0.000 0.714 425 K HN 0.053 nan 8.250 nan 0.000 0.440 426 D N 0.041 120.459 120.400 0.030 0.000 2.104 426 D HA -0.192 4.425 4.640 -0.038 0.000 0.194 426 D C 1.720 178.144 176.300 0.206 0.000 0.994 426 D CA 1.095 55.149 54.000 0.090 0.000 0.830 426 D CB -0.164 40.721 40.800 0.143 0.000 0.959 426 D HN 0.180 nan 8.370 nan 0.000 0.452 427 F N 1.165 121.230 119.950 0.192 0.000 2.134 427 F HA -0.147 4.358 4.527 -0.037 0.000 0.299 427 F C 2.181 178.114 175.800 0.221 0.000 1.097 427 F CA 0.617 58.765 58.000 0.247 0.000 1.264 427 F CB -0.511 38.752 39.000 0.438 0.000 1.001 427 F HN -0.090 nan 8.300 nan 0.000 0.479 428 L N -0.313 120.889 121.223 -0.035 0.000 1.990 428 L HA -0.298 4.019 4.340 -0.038 0.000 0.213 428 L C 2.150 178.932 176.870 -0.146 0.000 1.072 428 L CA 2.060 56.708 54.840 -0.320 0.000 0.755 428 L CB -1.265 40.366 42.059 -0.713 0.000 0.889 428 L HN 0.202 nan 8.230 nan 0.000 0.432 429 Y N -0.946 119.242 120.300 -0.188 0.000 2.181 429 Y HA -0.250 4.276 4.550 -0.039 0.000 0.288 429 Y C 3.056 178.898 175.900 -0.097 0.000 1.146 429 Y CA 1.884 59.925 58.100 -0.098 0.000 1.164 429 Y CB -0.777 37.620 38.460 -0.104 0.000 0.982 429 Y HN 0.379 nan 8.280 nan 0.000 0.515 430 S N -0.974 114.727 115.700 0.003 0.000 2.356 430 S HA -0.285 4.162 4.470 -0.038 0.000 0.223 430 S C 2.044 176.500 174.600 -0.241 0.000 1.032 430 S CA 1.358 59.505 58.200 -0.088 0.000 1.005 430 S CB -0.788 62.391 63.200 -0.035 0.000 0.867 430 S HN 0.542 nan 8.310 nan 0.000 0.449 431 Y N 0.627 120.565 120.300 -0.603 0.000 2.181 431 Y HA 0.022 4.551 4.550 -0.035 0.000 0.288 431 Y C 0.823 176.356 175.900 -0.613 0.000 1.146 431 Y CA 1.630 59.309 58.100 -0.703 0.000 1.164 431 Y CB -0.195 37.717 38.460 -0.914 0.000 0.982 431 Y HN 0.340 nan 8.280 nan 0.000 0.515 432 F N 1.435 121.273 119.950 -0.186 0.000 2.916 432 F HA 0.209 4.712 4.527 -0.040 0.000 0.294 432 F C 1.557 177.229 175.800 -0.214 0.000 1.189 432 F CA -0.532 57.343 58.000 -0.209 0.000 1.369 432 F CB -0.354 38.521 39.000 -0.210 0.000 0.961 432 F HN 0.052 nan 8.300 nan 0.000 0.508 433 K N -1.290 119.057 120.400 -0.088 0.000 2.281 433 K HA -0.165 4.133 4.320 -0.038 0.000 0.203 433 K C 0.460 177.037 176.600 -0.038 0.000 1.046 433 K CA 1.709 57.965 56.287 -0.051 0.000 0.938 433 K CB -0.108 32.357 32.500 -0.058 0.000 0.737 433 K HN 0.076 nan 8.250 nan 0.000 0.458 434 D N 1.085 121.458 120.400 -0.045 0.000 2.349 434 D HA 0.027 4.644 4.640 -0.038 0.000 0.224 434 D C 0.424 176.713 176.300 -0.020 0.000 1.029 434 D CA 0.686 54.668 54.000 -0.031 0.000 0.879 434 D CB 0.383 41.159 40.800 -0.040 0.000 0.906 434 D HN 0.314 nan 8.370 nan 0.000 0.528 435 K N 0.090 120.479 120.400 -0.019 0.000 2.592 435 K HA 0.112 4.409 4.320 -0.038 0.000 0.203 435 K C 1.272 177.801 176.600 -0.118 0.000 1.070 435 K CA -0.038 56.211 56.287 -0.064 0.000 1.062 435 K CB 1.644 34.095 32.500 -0.082 0.000 0.814 435 K HN -0.118 nan 8.250 nan 0.000 0.502 436 V N 1.223 121.082 119.914 -0.091 0.000 2.490 436 V HA -0.242 3.855 4.120 -0.038 0.000 0.250 436 V C 1.221 177.294 176.094 -0.035 0.000 1.061 436 V CA 2.098 64.335 62.300 -0.106 0.000 1.064 436 V CB -0.033 31.802 31.823 0.021 0.000 0.670 436 V HN 0.280 nan 8.190 nan 0.000 0.461 437 D N -0.144 120.244 120.400 -0.019 0.000 2.144 437 D HA -0.098 4.519 4.640 -0.038 0.000 0.200 437 D C 2.196 178.485 176.300 -0.018 0.000 0.978 437 D CA 1.583 55.587 54.000 0.006 0.000 0.833 437 D CB -0.209 40.591 40.800 0.000 0.000 0.961 437 D HN 0.468 nan 8.370 nan 0.000 0.470 438 V N 1.181 121.052 119.914 -0.071 0.000 2.358 438 V HA -0.179 3.918 4.120 -0.038 0.000 0.246 438 V C 2.624 178.641 176.094 -0.128 0.000 1.047 438 V CA 1.003 63.234 62.300 -0.113 0.000 1.035 438 V CB -0.398 31.325 31.823 -0.168 0.000 0.658 438 V HN 0.183 nan 8.190 nan 0.000 0.452 439 L N 0.103 121.234 121.223 -0.154 0.000 2.141 439 L HA -0.161 4.156 4.340 -0.038 0.000 0.209 439 L C 2.052 179.050 176.870 0.213 0.000 1.094 439 L CA 1.720 56.498 54.840 -0.103 0.000 0.763 439 L CB -0.672 41.081 42.059 -0.509 0.000 0.908 439 L HN 0.454 nan 8.230 nan 0.000 0.437 440 N N -0.701 118.122 118.700 0.204 0.000 2.550 440 N HA -0.141 4.576 4.740 -0.038 0.000 0.186 440 N C 1.509 177.120 175.510 0.169 0.000 1.110 440 N CA 0.230 53.458 53.050 0.296 0.000 0.912 440 N CB 0.084 38.710 38.487 0.233 0.000 0.968 440 N HN 0.425 nan 8.380 nan 0.000 0.448 441 Q N 0.209 120.050 119.800 0.068 0.000 2.378 441 Q HA 0.061 4.379 4.340 -0.038 0.000 0.205 441 Q C -0.004 175.990 176.000 -0.009 0.000 0.954 441 Q CA 0.259 56.077 55.803 0.025 0.000 0.901 441 Q CB 0.511 29.242 28.738 -0.010 0.000 0.981 441 Q HN 0.145 nan 8.270 nan 0.000 0.483 442 V N 2.092 121.940 119.914 -0.111 0.000 2.637 442 V HA -0.036 4.061 4.120 -0.038 0.000 0.296 442 V C 0.239 176.147 176.094 -0.310 0.000 1.046 442 V CA -0.160 61.941 62.300 -0.331 0.000 1.066 442 V CB 1.060 32.274 31.823 -1.015 0.000 0.968 442 V HN 0.112 nan 8.190 nan 0.000 0.483 443 D N 3.461 123.807 120.400 -0.089 0.000 2.558 443 D HA 0.092 4.709 4.640 -0.038 0.000 0.221 443 D C 0.675 177.046 176.300 0.117 0.000 1.143 443 D CA -0.141 53.882 54.000 0.038 0.000 1.010 443 D CB 0.059 40.884 40.800 0.041 0.000 1.068 443 D HN 0.570 nan 8.370 nan 0.000 0.511 444 W N 1.993 123.453 121.300 0.266 0.000 2.358 444 W HA -0.165 4.471 4.660 -0.040 0.000 0.303 444 W C 2.247 178.904 176.519 0.231 0.000 1.208 444 W CA 0.689 58.189 57.345 0.258 0.000 1.274 444 W CB -0.339 29.265 29.460 0.240 0.000 1.138 444 W HN 0.354 nan 8.180 nan 0.000 0.515 445 N N 0.341 119.305 118.700 0.441 0.000 2.166 445 N HA -0.166 4.551 4.740 -0.038 0.000 0.186 445 N C 1.686 177.349 175.510 0.254 0.000 1.019 445 N CA 2.048 55.338 53.050 0.400 0.000 0.856 445 N CB -0.412 38.246 38.487 0.285 0.000 0.993 445 N HN 0.053 nan 8.380 nan 0.000 0.426 446 A N -0.396 122.508 122.820 0.140 0.000 1.854 446 A HA -0.047 4.250 4.320 -0.038 0.000 0.214 446 A C 2.009 179.554 177.584 -0.066 0.000 1.192 446 A CA 1.092 53.122 52.037 -0.012 0.000 0.611 446 A CB -1.342 17.583 19.000 -0.124 0.000 0.832 446 A HN 0.546 nan 8.150 nan 0.000 0.442 447 W N 0.218 121.454 121.300 -0.106 0.000 2.318 447 W HA -0.171 4.465 4.660 -0.040 0.000 0.313 447 W C 2.139 178.500 176.519 -0.265 0.000 1.221 447 W CA 1.621 58.858 57.345 -0.180 0.000 1.266 447 W CB -0.303 29.046 29.460 -0.186 0.000 1.150 447 W HN 0.232 nan 8.180 nan 0.000 0.496 448 L N -2.512 118.679 121.223 -0.053 0.000 2.162 448 L HA -0.082 4.235 4.340 -0.038 0.000 0.205 448 L C 1.222 177.740 176.870 -0.587 0.000 1.086 448 L CA 0.904 55.437 54.840 -0.512 0.000 0.778 448 L CB -0.526 41.000 42.059 -0.889 0.000 0.928 448 L HN 0.035 nan 8.230 nan 0.000 0.446 449 Y N -1.445 118.880 120.300 0.041 0.000 2.527 449 Y HA 0.277 4.804 4.550 -0.038 0.000 0.247 449 Y C 0.886 176.762 175.900 -0.041 0.000 1.138 449 Y CA -0.687 57.414 58.100 0.003 0.000 1.228 449 Y CB 0.379 38.864 38.460 0.043 0.000 1.252 449 Y HN -0.123 nan 8.280 nan 0.000 0.531 450 S N 2.904 118.628 115.700 0.041 0.000 2.565 450 S HA 0.466 4.913 4.470 -0.038 0.000 0.290 450 S C -2.566 171.986 174.600 -0.081 0.000 1.150 450 S CA -1.347 56.841 58.200 -0.021 0.000 1.058 450 S CB 1.558 64.732 63.200 -0.043 0.000 1.032 450 S HN -0.089 nan 8.310 nan 0.000 0.510 451 P HA 0.535 nan 4.420 nan 0.000 0.276 451 P C 0.371 177.608 177.300 -0.106 0.000 1.261 451 P CA 0.183 63.227 63.100 -0.095 0.000 0.800 451 P CB 0.295 31.953 31.700 -0.070 0.000 1.066 452 G N -0.552 108.185 108.800 -0.105 0.000 2.631 452 G HA2 -0.136 3.801 3.960 -0.038 0.000 0.504 452 G HA3 -0.136 3.801 3.960 -0.038 0.000 0.504 452 G C -0.926 173.868 174.900 -0.176 0.000 1.306 452 G CA -0.751 44.281 45.100 -0.113 0.000 0.897 452 G HN 0.557 nan 8.290 nan 0.000 0.520 453 L N 1.568 122.677 121.223 -0.190 0.000 2.467 453 L HA 0.308 4.625 4.340 -0.038 0.000 0.270 453 L C -1.291 175.390 176.870 -0.314 0.000 1.205 453 L CA -1.284 53.391 54.840 -0.275 0.000 0.828 453 L CB 0.298 42.229 42.059 -0.214 0.000 1.101 453 L HN 0.439 nan 8.230 nan 0.000 0.479 454 P HA 0.008 nan 4.420 nan 0.000 0.269 454 P C -1.987 174.927 177.300 -0.644 0.000 1.217 454 P CA -0.849 61.788 63.100 -0.772 0.000 0.783 454 P CB -0.091 31.026 31.700 -0.972 0.000 0.898 455 P HA 0.013 nan 4.420 nan 0.000 0.221 455 P C 0.203 177.278 177.300 -0.374 0.000 1.150 455 P CA 1.623 64.408 63.100 -0.526 0.000 0.800 455 P CB 0.370 31.752 31.700 -0.529 0.000 0.787 456 I N -0.022 120.273 120.570 -0.458 0.000 2.498 456 I HA 0.278 4.425 4.170 -0.038 0.000 0.290 456 I C 0.210 176.266 176.117 -0.102 0.000 1.032 456 I CA -1.330 59.823 61.300 -0.245 0.000 1.073 456 I CB 2.519 40.299 38.000 -0.367 0.000 1.251 456 I HN -0.178 nan 8.210 nan 0.000 0.426 457 K N 7.339 127.669 120.400 -0.117 0.000 2.201 457 K HA 0.476 4.773 4.320 -0.038 0.000 0.278 457 K C -2.376 174.109 176.600 -0.191 0.000 1.027 457 K CA -1.228 54.866 56.287 -0.321 0.000 0.909 457 K CB 1.199 33.352 32.500 -0.578 0.000 1.062 457 K HN 0.227 nan 8.250 nan 0.000 0.465 458 P HA 0.019 nan 4.420 nan 0.000 0.272 458 P C -1.101 175.954 177.300 -0.408 0.000 1.254 458 P CA -0.332 62.596 63.100 -0.287 0.000 0.795 458 P CB 0.445 31.905 31.700 -0.399 0.000 1.022 459 N N 0.478 118.897 118.700 -0.469 0.000 2.455 459 N HA 0.218 4.935 4.740 -0.038 0.000 0.280 459 N C -0.945 174.383 175.510 -0.304 0.000 1.055 459 N CA 0.044 52.932 53.050 -0.269 0.000 0.961 459 N CB 0.216 38.604 38.487 -0.165 0.000 1.121 459 N HN 0.348 nan 8.380 nan 0.000 0.476 460 Y N -0.323 120.068 120.300 0.152 0.000 2.350 460 Y HA 0.154 4.680 4.550 -0.040 0.000 0.338 460 Y C 0.359 176.434 175.900 0.291 0.000 0.961 460 Y CA -1.157 57.137 58.100 0.323 0.000 1.100 460 Y CB 1.188 39.761 38.460 0.189 0.000 1.179 460 Y HN 0.448 nan 8.280 nan 0.000 0.454 461 D N 2.851 123.563 120.400 0.521 0.000 2.533 461 D HA -0.020 4.597 4.640 -0.038 0.000 0.236 461 D C 0.601 177.058 176.300 0.262 0.000 1.137 461 D CA 0.571 54.700 54.000 0.215 0.000 0.867 461 D CB 0.769 41.550 40.800 -0.032 0.000 1.170 461 D HN 0.429 nan 8.370 nan 0.000 0.474 462 M N 2.496 122.204 119.600 0.179 0.000 2.371 462 M HA 0.009 4.466 4.480 -0.038 0.000 0.246 462 M C 1.681 178.080 176.300 0.163 0.000 1.103 462 M CA 0.214 55.616 55.300 0.170 0.000 1.010 462 M CB -0.545 32.132 32.600 0.127 0.000 1.457 462 M HN 0.420 nan 8.290 nan 0.000 0.486 463 T N 1.828 116.468 114.554 0.143 0.000 2.597 463 T HA -0.158 4.169 4.350 -0.038 0.000 0.267 463 T C 1.899 176.675 174.700 0.127 0.000 1.053 463 T CA 1.485 63.653 62.100 0.113 0.000 1.165 463 T CB -0.314 68.606 68.868 0.087 0.000 0.863 463 T HN 0.364 nan 8.240 nan 0.000 0.427 464 L N 0.477 121.797 121.223 0.162 0.000 2.395 464 L HA 0.008 4.325 4.340 -0.038 0.000 0.218 464 L C 2.675 179.708 176.870 0.270 0.000 1.130 464 L CA 0.795 55.705 54.840 0.117 0.000 0.826 464 L CB -0.593 41.438 42.059 -0.048 0.000 0.941 464 L HN 0.304 nan 8.230 nan 0.000 0.451 465 T N -1.009 113.767 114.554 0.370 0.000 2.978 465 T HA -0.060 4.267 4.350 -0.038 0.000 0.262 465 T C 1.572 176.407 174.700 0.225 0.000 1.063 465 T CA 0.920 63.235 62.100 0.359 0.000 1.140 465 T CB -0.207 68.800 68.868 0.233 0.000 0.886 465 T HN 0.390 nan 8.240 nan 0.000 0.470 466 N N 1.605 120.407 118.700 0.171 0.000 2.061 466 N HA -0.142 4.576 4.740 -0.038 0.000 0.193 466 N C 2.152 177.743 175.510 0.134 0.000 1.030 466 N CA 1.176 54.305 53.050 0.132 0.000 0.856 466 N CB -0.197 38.352 38.487 0.104 0.000 1.023 466 N HN 0.348 nan 8.380 nan 0.000 0.424 467 A N 0.487 123.384 122.820 0.128 0.000 1.972 467 A HA -0.141 4.156 4.320 -0.038 0.000 0.219 467 A C 2.394 180.072 177.584 0.156 0.000 1.169 467 A CA 1.056 53.162 52.037 0.116 0.000 0.635 467 A CB -0.814 18.233 19.000 0.078 0.000 0.810 467 A HN 0.498 nan 8.150 nan 0.000 0.446 468 C N -0.710 118.713 119.300 0.205 0.000 2.453 468 C HA -0.022 4.415 4.460 -0.038 0.000 0.277 468 C C 2.510 177.680 174.990 0.300 0.000 1.262 468 C CA 0.781 59.969 59.018 0.284 0.000 1.718 468 C CB -1.360 26.565 27.740 0.309 0.000 2.031 468 C HN 0.627 nan 8.230 nan 0.000 0.480 469 I N 1.788 122.489 120.570 0.218 0.000 2.179 469 I HA -0.213 3.934 4.170 -0.038 0.000 0.242 469 I C 2.837 179.078 176.117 0.206 0.000 1.088 469 I CA 1.625 63.036 61.300 0.185 0.000 1.357 469 I CB -0.642 37.437 38.000 0.132 0.000 1.051 469 I HN 0.283 nan 8.210 nan 0.000 0.409 470 A N 0.701 123.632 122.820 0.185 0.000 1.883 470 A HA -0.245 4.052 4.320 -0.038 0.000 0.217 470 A C 2.256 179.984 177.584 0.241 0.000 1.186 470 A CA 1.764 53.906 52.037 0.175 0.000 0.624 470 A CB -0.891 18.187 19.000 0.130 0.000 0.822 470 A HN 0.375 nan 8.150 nan 0.000 0.444 471 L N -0.225 121.169 121.223 0.286 0.000 2.056 471 L HA -0.076 4.242 4.340 -0.038 0.000 0.207 471 L C 2.670 179.957 176.870 0.695 0.000 1.078 471 L CA 2.489 57.563 54.840 0.390 0.000 0.749 471 L CB -0.782 41.368 42.059 0.151 0.000 0.901 471 L HN 0.391 nan 8.230 nan 0.000 0.433 472 S N -1.426 114.696 115.700 0.704 0.000 2.368 472 S HA -0.211 4.236 4.470 -0.038 0.000 0.225 472 S C 1.968 176.811 174.600 0.406 0.000 1.030 472 S CA 1.161 59.693 58.200 0.553 0.000 0.999 472 S CB -0.228 63.113 63.200 0.235 0.000 0.844 472 S HN 0.561 nan 8.310 nan 0.000 0.459 473 Q N 0.844 120.829 119.800 0.309 0.000 2.124 473 Q HA -0.017 4.300 4.340 -0.038 0.000 0.202 473 Q C 2.394 178.548 176.000 0.256 0.000 0.977 473 Q CA 1.106 57.049 55.803 0.233 0.000 0.850 473 Q CB -0.426 28.413 28.738 0.169 0.000 0.901 473 Q HN 0.590 nan 8.270 nan 0.000 0.429 474 R N -0.827 119.853 120.500 0.300 0.000 2.083 474 R HA -0.186 4.131 4.340 -0.038 0.000 0.237 474 R C 2.104 178.625 176.300 0.368 0.000 1.137 474 R CA 1.693 57.963 56.100 0.284 0.000 0.951 474 R CB -0.310 30.177 30.300 0.312 0.000 0.851 474 R HN 0.318 nan 8.270 nan 0.000 0.434 475 W N 0.570 122.097 121.300 0.380 0.000 2.381 475 W HA -0.029 4.609 4.660 -0.037 0.000 0.301 475 W C 2.032 178.720 176.519 0.282 0.000 1.205 475 W CA 0.633 58.124 57.345 0.244 0.000 1.285 475 W CB -0.250 29.283 29.460 0.121 0.000 1.133 475 W HN 0.007 nan 8.180 nan 0.000 0.521 476 I N -0.041 120.783 120.570 0.423 0.000 2.286 476 I HA -0.274 3.873 4.170 -0.038 0.000 0.248 476 I C 2.417 178.670 176.117 0.228 0.000 1.115 476 I CA 1.876 63.340 61.300 0.273 0.000 1.392 476 I CB -0.775 37.330 38.000 0.175 0.000 1.065 476 I HN -0.001 nan 8.210 nan 0.000 0.418 477 T N -1.300 113.381 114.554 0.212 0.000 3.129 477 T HA 0.338 4.665 4.350 -0.038 0.000 0.251 477 T C 0.830 175.630 174.700 0.167 0.000 1.117 477 T CA 0.002 62.195 62.100 0.155 0.000 1.034 477 T CB -0.301 68.633 68.868 0.110 0.000 0.968 477 T HN 0.200 nan 8.240 nan 0.000 0.526 478 A N 1.401 124.366 122.820 0.241 0.000 2.462 478 A HA 0.561 4.859 4.320 -0.038 0.000 0.243 478 A C 0.280 178.019 177.584 0.258 0.000 1.076 478 A CA -0.377 51.765 52.037 0.175 0.000 0.773 478 A CB 0.254 19.328 19.000 0.123 0.000 1.010 478 A HN 0.384 nan 8.150 nan 0.000 0.493 479 K N 0.075 120.545 120.400 0.116 0.000 2.267 479 K HA 0.321 4.618 4.320 -0.038 0.000 0.236 479 K C 1.276 177.923 176.600 0.078 0.000 1.030 479 K CA -0.095 56.274 56.287 0.137 0.000 0.930 479 K CB 0.507 33.046 32.500 0.065 0.000 1.182 479 K HN 0.797 nan 8.250 nan 0.000 0.474 480 E N 0.866 121.123 120.200 0.095 0.000 2.070 480 E HA -0.277 4.050 4.350 -0.038 0.000 0.197 480 E C 0.802 177.388 176.600 -0.023 0.000 1.004 480 E CA 2.095 58.521 56.400 0.043 0.000 0.805 480 E CB -0.016 29.712 29.700 0.047 0.000 0.744 480 E HN 0.651 nan 8.360 nan 0.000 0.451 481 D N 0.081 120.465 120.400 -0.027 0.000 2.350 481 D HA -0.177 4.441 4.640 -0.038 0.000 0.216 481 D C 0.872 177.111 176.300 -0.102 0.000 0.968 481 D CA 0.850 54.818 54.000 -0.055 0.000 0.894 481 D CB -0.251 40.523 40.800 -0.042 0.000 0.909 481 D HN 0.244 nan 8.370 nan 0.000 0.520 482 D N 0.002 120.325 120.400 -0.128 0.000 2.354 482 D HA 0.065 4.682 4.640 -0.038 0.000 0.209 482 D C 2.193 178.300 176.300 -0.322 0.000 1.015 482 D CA -0.028 53.833 54.000 -0.231 0.000 0.867 482 D CB 0.357 41.029 40.800 -0.212 0.000 0.933 482 D HN 0.300 nan 8.370 nan 0.000 0.520 483 L N 0.813 121.920 121.223 -0.193 0.000 2.131 483 L HA -0.170 4.147 4.340 -0.038 0.000 0.210 483 L C 2.177 178.985 176.870 -0.104 0.000 1.092 483 L CA 0.809 55.584 54.840 -0.109 0.000 0.759 483 L CB -0.437 41.566 42.059 -0.093 0.000 0.903 483 L HN -0.007 nan 8.230 nan 0.000 0.435 484 N N 0.102 118.718 118.700 -0.141 0.000 2.272 484 N HA -0.198 4.519 4.740 -0.038 0.000 0.185 484 N C 1.927 177.329 175.510 -0.181 0.000 1.014 484 N CA 1.406 54.381 53.050 -0.124 0.000 0.870 484 N CB 0.032 38.455 38.487 -0.107 0.000 0.975 484 N HN 0.334 nan 8.380 nan 0.000 0.433 485 S N -1.397 114.101 115.700 -0.336 0.000 2.481 485 S HA 0.024 4.471 4.470 -0.038 0.000 0.231 485 S C 0.373 174.705 174.600 -0.446 0.000 0.996 485 S CA -0.039 57.914 58.200 -0.411 0.000 0.942 485 S CB -0.533 62.355 63.200 -0.519 0.000 0.768 485 S HN 0.125 nan 8.310 nan 0.000 0.520 486 F N 2.847 122.644 119.950 -0.255 0.000 2.418 486 F HA 0.569 5.074 4.527 -0.037 0.000 0.341 486 F C 0.891 176.627 175.800 -0.107 0.000 1.120 486 F CA -0.749 57.123 58.000 -0.214 0.000 1.232 486 F CB 0.409 39.168 39.000 -0.401 0.000 1.175 486 F HN 0.193 nan 8.300 nan 0.000 0.569 487 N N 0.248 119.079 118.700 0.219 0.000 2.745 487 N HA 0.276 4.993 4.740 -0.038 0.000 0.256 487 N C 0.245 175.905 175.510 0.251 0.000 1.268 487 N CA 0.058 53.191 53.050 0.137 0.000 0.887 487 N CB 1.889 40.416 38.487 0.067 0.000 1.575 487 N HN 0.573 nan 8.380 nan 0.000 0.496 488 A N 1.102 124.026 122.820 0.173 0.000 2.009 488 A HA -0.234 4.063 4.320 -0.038 0.000 0.222 488 A C 1.913 179.561 177.584 0.107 0.000 1.175 488 A CA 3.042 55.181 52.037 0.169 0.000 0.651 488 A CB -1.315 17.728 19.000 0.072 0.000 0.815 488 A HN 0.875 nan 8.150 nan 0.000 0.459 489 T N -2.558 112.046 114.554 0.083 0.000 2.977 489 T HA -0.129 4.198 4.350 -0.038 0.000 0.271 489 T C 1.117 175.840 174.700 0.040 0.000 1.105 489 T CA 1.392 63.517 62.100 0.042 0.000 1.116 489 T CB -0.521 68.363 68.868 0.026 0.000 0.878 489 T HN 0.443 nan 8.240 nan 0.000 0.509 490 D N 1.649 122.109 120.400 0.099 0.000 2.221 490 D HA -0.023 4.594 4.640 -0.038 0.000 0.204 490 D C 1.749 178.000 176.300 -0.081 0.000 0.982 490 D CA 0.864 54.905 54.000 0.068 0.000 0.857 490 D CB -0.153 40.790 40.800 0.239 0.000 0.934 490 D HN 0.471 nan 8.370 nan 0.000 0.475 491 L N -0.043 121.094 121.223 -0.143 0.000 2.607 491 L HA 0.125 4.442 4.340 -0.038 0.000 0.228 491 L C 2.156 178.964 176.870 -0.103 0.000 1.123 491 L CA -0.086 54.630 54.840 -0.207 0.000 0.890 491 L CB -0.037 41.852 42.059 -0.284 0.000 1.103 491 L HN -0.105 nan 8.230 nan 0.000 0.468 492 K N 0.963 121.327 120.400 -0.059 0.000 2.077 492 K HA -0.222 4.075 4.320 -0.038 0.000 0.213 492 K C 0.768 177.347 176.600 -0.035 0.000 1.051 492 K CA 1.920 58.186 56.287 -0.035 0.000 0.929 492 K CB 0.140 32.628 32.500 -0.019 0.000 0.715 492 K HN 0.307 nan 8.250 nan 0.000 0.451 493 D N -0.044 120.334 120.400 -0.035 0.000 2.424 493 D HA 0.100 4.717 4.640 -0.038 0.000 0.220 493 D C -0.409 175.871 176.300 -0.034 0.000 1.150 493 D CA 0.068 54.051 54.000 -0.029 0.000 0.831 493 D CB 0.426 41.216 40.800 -0.017 0.000 0.981 493 D HN 0.164 nan 8.370 nan 0.000 0.500 494 L N 1.490 122.685 121.223 -0.046 0.000 2.289 494 L HA 0.219 4.536 4.340 -0.038 0.000 0.285 494 L C 1.126 177.973 176.870 -0.039 0.000 1.049 494 L CA -0.548 54.266 54.840 -0.043 0.000 0.804 494 L CB 1.603 43.627 42.059 -0.059 0.000 1.195 494 L HN -0.088 nan 8.230 nan 0.000 0.428 495 S N 0.509 116.190 115.700 -0.031 0.000 2.634 495 S HA 0.089 4.536 4.470 -0.038 0.000 0.261 495 S C 1.278 175.865 174.600 -0.021 0.000 1.271 495 S CA -0.139 58.050 58.200 -0.019 0.000 0.985 495 S CB 1.336 64.547 63.200 0.018 0.000 0.968 495 S HN 0.735 nan 8.310 nan 0.000 0.568 496 S N 0.232 115.885 115.700 -0.078 0.000 2.400 496 S HA -0.222 4.225 4.470 -0.038 0.000 0.232 496 S C 1.467 175.995 174.600 -0.121 0.000 1.025 496 S CA 1.555 59.669 58.200 -0.142 0.000 0.993 496 S CB -1.231 61.829 63.200 -0.233 0.000 0.808 496 S HN 0.874 nan 8.310 nan 0.000 0.478 497 H N 1.497 120.599 119.070 0.054 0.000 2.387 497 H HA 0.066 4.598 4.556 -0.040 0.000 0.299 497 H C 2.492 177.973 175.328 0.255 0.000 1.090 497 H CA 1.796 57.952 56.048 0.179 0.000 1.332 497 H CB -0.267 29.640 29.762 0.241 0.000 1.386 497 H HN 0.510 nan 8.280 nan 0.000 0.516 498 Q N -0.335 119.592 119.800 0.213 0.000 2.137 498 Q HA -0.064 4.253 4.340 -0.038 0.000 0.198 498 Q C 1.922 178.050 176.000 0.213 0.000 0.960 498 Q CA 0.589 56.530 55.803 0.230 0.000 0.847 498 Q CB 0.053 28.830 28.738 0.065 0.000 0.915 498 Q HN 0.279 nan 8.270 nan 0.000 0.448 499 L N 1.118 122.405 121.223 0.107 0.000 2.046 499 L HA -0.201 4.116 4.340 -0.038 0.000 0.208 499 L C 1.999 178.916 176.870 0.079 0.000 1.077 499 L CA 1.661 56.543 54.840 0.071 0.000 0.747 499 L CB -0.543 41.497 42.059 -0.031 0.000 0.896 499 L HN 0.211 nan 8.230 nan 0.000 0.432 500 N N -0.586 118.148 118.700 0.057 0.000 2.069 500 N HA -0.264 4.453 4.740 -0.038 0.000 0.191 500 N C 1.873 177.428 175.510 0.075 0.000 1.031 500 N CA 1.555 54.631 53.050 0.042 0.000 0.852 500 N CB -0.047 38.483 38.487 0.072 0.000 1.018 500 N HN 0.326 nan 8.380 nan 0.000 0.423 501 E N -0.436 119.870 120.200 0.178 0.000 2.106 501 E HA -0.136 4.191 4.350 -0.038 0.000 0.192 501 E C 1.752 178.428 176.600 0.126 0.000 0.984 501 E CA 0.808 57.290 56.400 0.136 0.000 0.806 501 E CB -0.695 29.143 29.700 0.229 0.000 0.750 501 E HN 0.458 nan 8.360 nan 0.000 0.458 502 F N 0.813 120.800 119.950 0.061 0.000 2.091 502 F HA -0.213 4.290 4.527 -0.039 0.000 0.299 502 F C 1.783 177.579 175.800 -0.007 0.000 1.103 502 F CA 1.792 59.816 58.000 0.039 0.000 1.228 502 F CB -0.488 38.531 39.000 0.032 0.000 0.984 502 F HN 0.089 nan 8.300 nan 0.000 0.477 503 L N -0.120 120.918 121.223 -0.308 0.000 2.093 503 L HA -0.137 4.180 4.340 -0.038 0.000 0.208 503 L C 2.834 179.534 176.870 -0.283 0.000 1.085 503 L CA 1.068 55.654 54.840 -0.422 0.000 0.755 503 L CB -1.116 40.778 42.059 -0.275 0.000 0.904 503 L HN 0.299 nan 8.230 nan 0.000 0.435 504 A N -0.720 122.003 122.820 -0.161 0.000 1.902 504 A HA -0.228 4.069 4.320 -0.038 0.000 0.217 504 A C 2.254 179.760 177.584 -0.130 0.000 1.181 504 A CA 1.345 53.309 52.037 -0.121 0.000 0.623 504 A CB -0.398 18.561 19.000 -0.069 0.000 0.818 504 A HN 0.395 nan 8.150 nan 0.000 0.443 505 Q N -0.604 119.121 119.800 -0.124 0.000 2.096 505 Q HA -0.143 4.174 4.340 -0.038 0.000 0.204 505 Q C 2.216 178.137 176.000 -0.132 0.000 0.982 505 Q CA 2.143 57.891 55.803 -0.092 0.000 0.850 505 Q CB -0.857 27.864 28.738 -0.029 0.000 0.901 505 Q HN 0.689 nan 8.270 nan 0.000 0.422 506 T N 1.880 116.282 114.554 -0.253 0.000 2.812 506 T HA -0.100 4.227 4.350 -0.038 0.000 0.264 506 T C 1.884 176.478 174.700 -0.177 0.000 1.042 506 T CA 0.700 62.654 62.100 -0.243 0.000 1.140 506 T CB -0.275 68.316 68.868 -0.461 0.000 0.870 506 T HN 0.085 nan 8.240 nan 0.000 0.445 507 L N 1.567 122.672 121.223 -0.196 0.000 2.079 507 L HA -0.104 4.213 4.340 -0.038 0.000 0.210 507 L C 2.352 179.145 176.870 -0.128 0.000 1.081 507 L CA 1.708 56.447 54.840 -0.168 0.000 0.752 507 L CB -0.775 41.170 42.059 -0.191 0.000 0.896 507 L HN 0.264 nan 8.230 nan 0.000 0.433 508 Q N -0.865 118.871 119.800 -0.107 0.000 2.297 508 Q HA -0.193 4.124 4.340 -0.038 0.000 0.208 508 Q C 1.298 177.260 176.000 -0.064 0.000 0.981 508 Q CA 1.329 57.085 55.803 -0.077 0.000 0.876 508 Q CB -0.014 28.690 28.738 -0.057 0.000 0.921 508 Q HN 0.372 nan 8.270 nan 0.000 0.446 509 R N -0.504 119.957 120.500 -0.065 0.000 2.507 509 R HA 0.277 4.594 4.340 -0.038 0.000 0.298 509 R C -0.413 175.848 176.300 -0.064 0.000 0.999 509 R CA -0.018 56.053 56.100 -0.048 0.000 1.082 509 R CB 0.607 30.893 30.300 -0.023 0.000 1.246 509 R HN 0.065 nan 8.270 nan 0.000 0.553 510 A N 2.111 124.878 122.820 -0.088 0.000 2.371 510 A HA 0.448 4.745 4.320 -0.038 0.000 0.257 510 A C -1.895 175.630 177.584 -0.098 0.000 1.089 510 A CA -1.054 50.920 52.037 -0.104 0.000 0.794 510 A CB -0.171 18.749 19.000 -0.133 0.000 1.029 510 A HN 0.048 nan 8.150 nan 0.000 0.488 511 P HA 0.483 nan 4.420 nan 0.000 0.281 511 P C -0.976 176.257 177.300 -0.113 0.000 1.249 511 P CA -0.381 62.644 63.100 -0.125 0.000 0.810 511 P CB 0.813 32.432 31.700 -0.135 0.000 1.008 512 L N 3.289 124.441 121.223 -0.119 0.000 2.400 512 L HA 0.525 4.842 4.340 -0.038 0.000 0.264 512 L C -2.080 174.686 176.870 -0.174 0.000 1.061 512 L CA -2.138 52.621 54.840 -0.134 0.000 0.799 512 L CB -0.117 41.902 42.059 -0.067 0.000 1.240 512 L HN 0.300 nan 8.230 nan 0.000 0.461 513 P HA 0.035 nan 4.420 nan 0.000 0.269 513 P C 0.499 177.724 177.300 -0.126 0.000 1.209 513 P CA -0.316 62.655 63.100 -0.215 0.000 0.776 513 P CB 0.520 32.028 31.700 -0.321 0.000 0.876 514 L N 3.795 124.948 121.223 -0.117 0.000 2.042 514 L HA -0.096 4.221 4.340 -0.038 0.000 0.210 514 L C 2.198 178.956 176.870 -0.188 0.000 1.076 514 L CA 2.588 57.324 54.840 -0.173 0.000 0.749 514 L CB -1.599 40.368 42.059 -0.152 0.000 0.893 514 L HN 0.536 nan 8.230 nan 0.000 0.432 515 G N -2.043 106.719 108.800 -0.063 0.000 2.442 515 G HA2 -0.331 3.606 3.960 -0.038 0.000 0.219 515 G HA3 -0.331 3.606 3.960 -0.038 0.000 0.219 515 G C 1.315 176.270 174.900 0.092 0.000 1.141 515 G CA 1.124 46.220 45.100 -0.006 0.000 0.763 515 G HN 0.548 nan 8.290 nan 0.000 0.554 516 H N 0.198 119.267 119.070 -0.002 0.000 2.353 516 H HA 0.013 4.546 4.556 -0.038 0.000 0.300 516 H C 2.605 177.940 175.328 0.012 0.000 1.090 516 H CA 0.861 56.995 56.048 0.142 0.000 1.327 516 H CB -0.098 29.784 29.762 0.201 0.000 1.383 516 H HN 0.227 nan 8.280 nan 0.000 0.508 517 I N 0.819 121.387 120.570 -0.002 0.000 2.252 517 I HA -0.175 3.972 4.170 -0.038 0.000 0.245 517 I C 1.983 177.937 176.117 -0.273 0.000 1.102 517 I CA 1.153 62.386 61.300 -0.112 0.000 1.385 517 I CB -0.826 37.066 38.000 -0.181 0.000 1.064 517 I HN 0.200 nan 8.210 nan 0.000 0.414 518 K N 0.242 120.307 120.400 -0.559 0.000 2.057 518 K HA -0.217 4.080 4.320 -0.038 0.000 0.207 518 K C 2.234 178.714 176.600 -0.199 0.000 1.049 518 K CA 1.295 57.200 56.287 -0.636 0.000 0.931 518 K CB -0.148 32.011 32.500 -0.567 0.000 0.714 518 K HN 0.018 nan 8.250 nan 0.000 0.440 519 R N 1.409 121.854 120.500 -0.091 0.000 2.081 519 R HA -0.049 4.268 4.340 -0.038 0.000 0.235 519 R C 2.096 178.357 176.300 -0.065 0.000 1.131 519 R CA 1.487 57.588 56.100 0.001 0.000 0.960 519 R CB -0.376 30.002 30.300 0.130 0.000 0.856 519 R HN 0.196 nan 8.270 nan 0.000 0.436 520 M N -0.056 119.426 119.600 -0.197 0.000 2.108 520 M HA -0.231 4.227 4.480 -0.038 0.000 0.261 520 M C 2.068 178.114 176.300 -0.423 0.000 1.066 520 M CA 2.187 57.140 55.300 -0.578 0.000 1.107 520 M CB -0.142 32.062 32.600 -0.659 0.000 1.356 520 M HN 0.229 nan 8.290 nan 0.000 0.406 521 Q N 0.756 120.536 119.800 -0.033 0.000 2.084 521 Q HA -0.237 4.080 4.340 -0.038 0.000 0.202 521 Q C 1.701 177.687 176.000 -0.023 0.000 0.978 521 Q CA 2.400 58.259 55.803 0.094 0.000 0.844 521 Q CB -0.453 28.660 28.738 0.624 0.000 0.898 521 Q HN 0.692 nan 8.270 nan 0.000 0.426 522 E N -0.819 119.366 120.200 -0.024 0.000 2.070 522 E HA -0.183 4.144 4.350 -0.038 0.000 0.197 522 E C 1.638 178.182 176.600 -0.093 0.000 1.004 522 E CA 2.126 58.508 56.400 -0.029 0.000 0.805 522 E CB 0.038 29.728 29.700 -0.017 0.000 0.744 522 E HN 0.404 nan 8.360 nan 0.000 0.451 523 V N -2.349 117.439 119.914 -0.210 0.000 3.307 523 V HA 0.053 4.150 4.120 -0.038 0.000 0.253 523 V C 1.341 177.338 176.094 -0.162 0.000 1.149 523 V CA 0.417 62.591 62.300 -0.209 0.000 1.112 523 V CB -0.321 31.359 31.823 -0.238 0.000 0.777 523 V HN 0.179 nan 8.190 nan 0.000 0.464 524 Y N 0.594 120.667 120.300 -0.379 0.000 2.442 524 Y HA 0.393 4.920 4.550 -0.038 0.000 0.250 524 Y C 1.334 176.883 175.900 -0.585 0.000 1.113 524 Y CA -0.788 56.930 58.100 -0.637 0.000 1.273 524 Y CB -0.948 36.687 38.460 -1.375 0.000 1.138 524 Y HN 0.474 nan 8.280 nan 0.000 0.522 525 N N 0.328 118.858 118.700 -0.283 0.000 2.714 525 N HA -0.254 4.463 4.740 -0.038 0.000 0.252 525 N C -0.027 175.396 175.510 -0.144 0.000 1.014 525 N CA -0.119 52.845 53.050 -0.143 0.000 0.735 525 N CB -0.891 37.566 38.487 -0.050 0.000 0.924 525 N HN 0.067 nan 8.380 nan 0.000 0.540 526 F N 0.422 120.125 119.950 -0.412 0.000 2.333 526 F HA -0.045 4.460 4.527 -0.036 0.000 0.300 526 F C 2.203 177.779 175.800 -0.373 0.000 1.083 526 F CA 0.614 58.196 58.000 -0.696 0.000 1.395 526 F CB -0.387 37.554 39.000 -1.765 0.000 1.056 526 F HN 0.293 nan 8.300 nan 0.000 0.529 527 N N 0.188 118.970 118.700 0.137 0.000 2.364 527 N HA -0.110 4.607 4.740 -0.038 0.000 0.183 527 N C 1.890 177.484 175.510 0.139 0.000 1.022 527 N CA 1.089 54.315 53.050 0.292 0.000 0.883 527 N CB -0.316 38.335 38.487 0.273 0.000 0.965 527 N HN 0.249 nan 8.380 nan 0.000 0.438 528 A N 0.002 122.868 122.820 0.077 0.000 2.218 528 A HA 0.189 4.486 4.320 -0.038 0.000 0.209 528 A C 0.859 178.464 177.584 0.035 0.000 1.168 528 A CA -0.189 51.876 52.037 0.047 0.000 0.804 528 A CB 0.023 19.040 19.000 0.029 0.000 0.834 528 A HN 0.115 nan 8.150 nan 0.000 0.482 529 I N 1.343 121.936 120.570 0.039 0.000 2.396 529 I HA 0.063 4.210 4.170 -0.038 0.000 0.289 529 I C 0.155 176.278 176.117 0.010 0.000 1.056 529 I CA -0.299 61.010 61.300 0.014 0.000 1.365 529 I CB 0.734 38.729 38.000 -0.009 0.000 1.407 529 I HN 0.185 nan 8.210 nan 0.000 0.509 530 N N 3.933 122.632 118.700 -0.002 0.000 2.236 530 N HA -0.023 4.694 4.740 -0.038 0.000 0.196 530 N C 0.512 176.012 175.510 -0.016 0.000 1.114 530 N CA 0.083 53.130 53.050 -0.005 0.000 0.859 530 N CB 0.015 38.501 38.487 -0.001 0.000 0.982 530 N HN 0.545 nan 8.380 nan 0.000 0.493 531 N N 1.958 120.643 118.700 -0.024 0.000 2.374 531 N HA -0.082 4.635 4.740 -0.038 0.000 0.269 531 N C 1.199 176.679 175.510 -0.049 0.000 1.310 531 N CA 0.262 53.294 53.050 -0.028 0.000 0.877 531 N CB 0.746 39.205 38.487 -0.047 0.000 1.096 531 N HN 0.168 nan 8.380 nan 0.000 0.484 532 S N 3.552 119.226 115.700 -0.044 0.000 2.383 532 S HA -0.091 4.356 4.470 -0.038 0.000 0.227 532 S C 1.290 175.695 174.600 -0.325 0.000 1.026 532 S CA 0.554 58.645 58.200 -0.182 0.000 0.981 532 S CB -0.022 63.127 63.200 -0.086 0.000 0.818 532 S HN 0.592 nan 8.310 nan 0.000 0.472 533 E N 1.656 121.821 120.200 -0.058 0.000 2.051 533 E HA -0.049 4.278 4.350 -0.038 0.000 0.192 533 E C 2.159 178.779 176.600 0.032 0.000 0.991 533 E CA 1.276 57.717 56.400 0.068 0.000 0.799 533 E CB -0.485 29.306 29.700 0.151 0.000 0.748 533 E HN 0.609 nan 8.360 nan 0.000 0.449 534 I N 0.586 121.135 120.570 -0.034 0.000 2.179 534 I HA -0.263 3.884 4.170 -0.038 0.000 0.242 534 I C 2.861 178.934 176.117 -0.072 0.000 1.088 534 I CA 1.074 62.318 61.300 -0.093 0.000 1.357 534 I CB -0.270 37.641 38.000 -0.148 0.000 1.051 534 I HN 0.025 nan 8.210 nan 0.000 0.409 535 R N 0.605 121.074 120.500 -0.052 0.000 2.073 535 R HA -0.232 4.085 4.340 -0.038 0.000 0.234 535 R C 2.461 178.759 176.300 -0.003 0.000 1.134 535 R CA 1.751 57.863 56.100 0.020 0.000 0.952 535 R CB -0.434 29.858 30.300 -0.014 0.000 0.850 535 R HN 0.223 nan 8.270 nan 0.000 0.433 536 F N 1.620 121.386 119.950 -0.307 0.000 2.043 536 F HA -0.287 4.222 4.527 -0.030 0.000 0.297 536 F C 2.143 177.852 175.800 -0.153 0.000 1.118 536 F CA 2.008 59.808 58.000 -0.332 0.000 1.202 536 F CB -0.357 38.280 39.000 -0.605 0.000 0.965 536 F HN -0.059 nan 8.300 nan 0.000 0.482 537 R N -0.411 119.878 120.500 -0.352 0.000 2.096 537 R HA -0.234 4.083 4.340 -0.038 0.000 0.235 537 R C 2.416 178.576 176.300 -0.233 0.000 1.127 537 R CA 1.695 57.545 56.100 -0.417 0.000 0.968 537 R CB -1.224 28.953 30.300 -0.205 0.000 0.861 537 R HN 0.687 nan 8.270 nan 0.000 0.440 538 W N 1.713 122.827 121.300 -0.311 0.000 2.333 538 W HA -0.213 4.423 4.660 -0.040 0.000 0.316 538 W C 1.403 177.826 176.519 -0.161 0.000 1.215 538 W CA 1.231 58.443 57.345 -0.222 0.000 1.278 538 W CB -0.197 29.149 29.460 -0.190 0.000 1.154 538 W HN 0.074 nan 8.180 nan 0.000 0.486 539 L N 0.581 121.599 121.223 -0.342 0.000 2.093 539 L HA -0.201 4.116 4.340 -0.038 0.000 0.208 539 L C 2.904 179.530 176.870 -0.408 0.000 1.085 539 L CA 1.238 55.800 54.840 -0.463 0.000 0.755 539 L CB -0.887 41.008 42.059 -0.274 0.000 0.904 539 L HN -0.038 nan 8.230 nan 0.000 0.435 540 R N -0.134 120.121 120.500 -0.408 0.000 2.083 540 R HA -0.224 4.093 4.340 -0.038 0.000 0.237 540 R C 2.246 178.349 176.300 -0.328 0.000 1.137 540 R CA 1.603 57.469 56.100 -0.390 0.000 0.951 540 R CB -0.660 29.319 30.300 -0.536 0.000 0.851 540 R HN 0.195 nan 8.270 nan 0.000 0.434 541 L N 0.679 121.712 121.223 -0.318 0.000 2.046 541 L HA -0.192 4.125 4.340 -0.038 0.000 0.208 541 L C 2.209 178.898 176.870 -0.302 0.000 1.077 541 L CA 1.673 56.358 54.840 -0.258 0.000 0.747 541 L CB -0.533 41.429 42.059 -0.161 0.000 0.896 541 L HN 0.199 nan 8.230 nan 0.000 0.432 542 C N -0.508 118.526 119.300 -0.444 0.000 2.432 542 C HA -0.129 4.308 4.460 -0.038 0.000 0.277 542 C C 2.701 177.533 174.990 -0.264 0.000 1.249 542 C CA 0.580 59.373 59.018 -0.375 0.000 1.725 542 C CB -0.871 26.529 27.740 -0.566 0.000 2.028 542 C HN 0.559 nan 8.230 nan 0.000 0.477 543 I N 0.741 121.134 120.570 -0.296 0.000 2.202 543 I HA -0.177 3.971 4.170 -0.038 0.000 0.242 543 I C 2.553 178.416 176.117 -0.423 0.000 1.091 543 I CA 1.628 62.751 61.300 -0.294 0.000 1.368 543 I CB -1.633 36.266 38.000 -0.168 0.000 1.058 543 I HN 0.513 nan 8.210 nan 0.000 0.410 544 Q N 0.237 119.853 119.800 -0.308 0.000 2.226 544 Q HA -0.117 4.200 4.340 -0.038 0.000 0.204 544 Q C 1.862 177.686 176.000 -0.293 0.000 0.975 544 Q CA 1.416 57.053 55.803 -0.277 0.000 0.866 544 Q CB -0.108 28.506 28.738 -0.206 0.000 0.915 544 Q HN 0.387 nan 8.270 nan 0.000 0.440 545 S N 0.410 115.938 115.700 -0.286 0.000 2.605 545 S HA 0.045 4.492 4.470 -0.038 0.000 0.217 545 S C -0.190 174.238 174.600 -0.286 0.000 0.958 545 S CA -0.074 57.982 58.200 -0.242 0.000 0.919 545 S CB 0.338 63.428 63.200 -0.183 0.000 0.780 545 S HN 0.217 nan 8.310 nan 0.000 0.507 546 K N -0.044 120.034 120.400 -0.537 0.000 3.167 546 K HA -0.160 4.137 4.320 -0.038 0.000 0.272 546 K C -0.889 175.605 176.600 -0.176 0.000 1.137 546 K CA 0.521 56.304 56.287 -0.841 0.000 0.800 546 K CB -2.147 30.094 32.500 -0.431 0.000 1.253 546 K HN 0.553 nan 8.250 nan 0.000 0.497 547 W N 2.720 123.851 121.300 -0.282 0.000 2.342 547 W HA 0.228 4.865 4.660 -0.038 0.000 0.310 547 W C 1.102 177.669 176.519 0.080 0.000 1.128 547 W CA -1.037 56.263 57.345 -0.074 0.000 1.322 547 W CB 0.160 29.537 29.460 -0.139 0.000 1.251 547 W HN 0.179 nan 8.180 nan 0.000 0.439 548 E N 2.086 122.503 120.200 0.361 0.000 2.153 548 E HA -0.229 4.098 4.350 -0.038 0.000 0.194 548 E C 1.130 177.652 176.600 -0.130 0.000 0.988 548 E CA 1.470 57.976 56.400 0.176 0.000 0.811 548 E CB 0.278 30.066 29.700 0.147 0.000 0.746 548 E HN 0.408 nan 8.360 nan 0.000 0.466 549 D N 0.673 120.795 120.400 -0.464 0.000 2.182 549 D HA -0.154 4.463 4.640 -0.038 0.000 0.201 549 D C 1.655 177.588 176.300 -0.612 0.000 0.986 549 D CA 1.295 54.901 54.000 -0.657 0.000 0.847 549 D CB -0.148 39.954 40.800 -1.163 0.000 0.942 549 D HN 0.194 nan 8.370 nan 0.000 0.467 550 A N -0.190 122.242 122.820 -0.646 0.000 2.208 550 A HA 0.057 4.354 4.320 -0.038 0.000 0.209 550 A C 2.137 179.573 177.584 -0.246 0.000 1.161 550 A CA 0.006 51.770 52.037 -0.454 0.000 0.782 550 A CB -0.432 18.299 19.000 -0.448 0.000 0.816 550 A HN 0.159 nan 8.150 nan 0.000 0.477 551 I N 0.953 121.430 120.570 -0.156 0.000 2.118 551 I HA -0.202 3.945 4.170 -0.038 0.000 0.241 551 I C -0.240 175.806 176.117 -0.118 0.000 1.070 551 I CA 1.807 63.056 61.300 -0.087 0.000 1.327 551 I CB -0.992 36.975 38.000 -0.056 0.000 1.034 551 I HN 0.255 nan 8.210 nan 0.000 0.405 552 P HA -0.141 nan 4.420 nan 0.000 0.218 552 P C 1.930 179.161 177.300 -0.115 0.000 1.149 552 P CA 1.548 64.584 63.100 -0.107 0.000 0.817 552 P CB -0.042 31.601 31.700 -0.095 0.000 0.785 553 L N -0.326 120.815 121.223 -0.138 0.000 2.027 553 L HA -0.117 4.200 4.340 -0.038 0.000 0.206 553 L C 2.838 179.627 176.870 -0.135 0.000 1.074 553 L CA 1.739 56.504 54.840 -0.126 0.000 0.745 553 L CB -1.471 40.503 42.059 -0.141 0.000 0.898 553 L HN -0.058 nan 8.230 nan 0.000 0.433 554 A N 0.290 123.013 122.820 -0.162 0.000 1.902 554 A HA -0.168 4.129 4.320 -0.038 0.000 0.217 554 A C 2.284 179.742 177.584 -0.211 0.000 1.181 554 A CA 1.455 53.388 52.037 -0.173 0.000 0.623 554 A CB -0.740 18.158 19.000 -0.170 0.000 0.818 554 A HN 0.345 nan 8.150 nan 0.000 0.443 555 L N -0.588 120.512 121.223 -0.205 0.000 2.046 555 L HA -0.218 4.099 4.340 -0.038 0.000 0.208 555 L C 2.667 179.410 176.870 -0.213 0.000 1.077 555 L CA 2.009 56.701 54.840 -0.247 0.000 0.747 555 L CB -0.392 41.573 42.059 -0.156 0.000 0.896 555 L HN 0.503 nan 8.230 nan 0.000 0.432 556 K N 0.344 120.660 120.400 -0.141 0.000 2.026 556 K HA -0.241 4.056 4.320 -0.038 0.000 0.208 556 K C 2.255 178.795 176.600 -0.100 0.000 1.048 556 K CA 1.707 57.934 56.287 -0.099 0.000 0.929 556 K CB -0.133 32.327 32.500 -0.068 0.000 0.713 556 K HN 0.141 nan 8.250 nan 0.000 0.439 557 M N 0.348 119.886 119.600 -0.103 0.000 2.159 557 M HA -0.140 4.317 4.480 -0.038 0.000 0.263 557 M C 1.938 178.189 176.300 -0.083 0.000 1.063 557 M CA 1.763 57.016 55.300 -0.078 0.000 1.110 557 M CB -0.072 32.482 32.600 -0.076 0.000 1.374 557 M HN 0.302 nan 8.290 nan 0.000 0.411 558 A N -0.575 122.138 122.820 -0.179 0.000 2.015 558 A HA -0.127 4.170 4.320 -0.038 0.000 0.219 558 A C 2.063 179.578 177.584 -0.115 0.000 1.163 558 A CA 1.967 53.865 52.037 -0.233 0.000 0.646 558 A CB -0.916 17.656 19.000 -0.715 0.000 0.806 558 A HN 0.684 nan 8.150 nan 0.000 0.448 559 T N -3.789 110.673 114.554 -0.153 0.000 3.023 559 T HA 0.153 4.480 4.350 -0.038 0.000 0.249 559 T C 1.411 176.077 174.700 -0.057 0.000 1.050 559 T CA 0.752 62.762 62.100 -0.150 0.000 1.088 559 T CB -0.058 68.545 68.868 -0.442 0.000 0.946 559 T HN 0.487 nan 8.240 nan 0.000 0.480 560 E N 1.145 121.325 120.200 -0.034 0.000 2.435 560 E HA 0.062 4.389 4.350 -0.038 0.000 0.195 560 E C 0.523 177.143 176.600 0.034 0.000 1.029 560 E CA 0.359 56.766 56.400 0.010 0.000 0.865 560 E CB 0.168 29.871 29.700 0.004 0.000 0.833 560 E HN 0.740 nan 8.360 nan 0.000 0.510 561 Q N -2.017 117.808 119.800 0.041 0.000 2.544 561 Q HA 0.560 4.877 4.340 -0.038 0.000 0.291 561 Q C 0.154 176.196 176.000 0.071 0.000 1.068 561 Q CA -0.871 54.972 55.803 0.067 0.000 0.785 561 Q CB 1.164 29.956 28.738 0.090 0.000 1.481 561 Q HN -0.056 nan 8.270 nan 0.000 0.430 562 G N -0.266 108.568 108.800 0.057 0.000 4.299 562 G HA2 0.122 4.059 3.960 -0.038 0.000 0.290 562 G HA3 0.122 4.059 3.960 -0.038 0.000 0.290 562 G C -0.599 174.247 174.900 -0.090 0.000 1.019 562 G CA -0.586 44.529 45.100 0.025 0.000 0.790 562 G HN 0.437 nan 8.290 nan 0.000 0.452 563 R N 0.959 121.395 120.500 -0.105 0.000 2.473 563 R HA 0.173 4.490 4.340 -0.038 0.000 0.315 563 R C 1.582 177.675 176.300 -0.344 0.000 0.972 563 R CA -0.150 55.774 56.100 -0.293 0.000 1.047 563 R CB 0.200 30.286 30.300 -0.356 0.000 0.932 563 R HN 0.196 nan 8.270 nan 0.000 0.411 564 M N 3.600 122.943 119.600 -0.429 0.000 2.202 564 M HA -0.235 4.222 4.480 -0.038 0.000 0.262 564 M C 2.047 178.173 176.300 -0.291 0.000 1.063 564 M CA 1.740 56.843 55.300 -0.328 0.000 1.097 564 M CB -0.266 32.090 32.600 -0.406 0.000 1.382 564 M HN 0.622 nan 8.290 nan 0.000 0.413 565 K N 0.378 120.513 120.400 -0.442 0.000 2.160 565 K HA -0.195 4.102 4.320 -0.038 0.000 0.206 565 K C 1.369 177.612 176.600 -0.594 0.000 1.047 565 K CA 1.629 57.602 56.287 -0.523 0.000 0.930 565 K CB 0.062 32.098 32.500 -0.774 0.000 0.720 565 K HN 0.179 nan 8.250 nan 0.000 0.450 566 F N -0.214 119.429 119.950 -0.511 0.000 2.343 566 F HA 0.099 4.610 4.527 -0.027 0.000 0.286 566 F C 2.490 178.235 175.800 -0.092 0.000 1.057 566 F CA 0.583 58.253 58.000 -0.551 0.000 1.365 566 F CB -0.959 37.799 39.000 -0.403 0.000 1.114 566 F HN -0.096 nan 8.300 nan 0.000 0.545 567 T N 0.677 115.301 114.554 0.117 0.000 2.746 567 T HA -0.126 4.201 4.350 -0.038 0.000 0.267 567 T C 2.156 176.988 174.700 0.219 0.000 1.039 567 T CA 1.336 63.529 62.100 0.156 0.000 1.142 567 T CB -0.162 68.792 68.868 0.143 0.000 0.866 567 T HN 0.108 nan 8.240 nan 0.000 0.444 568 R N 0.740 121.310 120.500 0.116 0.000 2.070 568 R HA -0.060 4.257 4.340 -0.038 0.000 0.233 568 R C -0.481 175.900 176.300 0.136 0.000 1.137 568 R CA 1.539 57.699 56.100 0.101 0.000 0.945 568 R CB -1.349 28.951 30.300 -0.001 0.000 0.845 568 R HN 0.351 nan 8.270 nan 0.000 0.430 569 P HA -0.084 nan 4.420 nan 0.000 0.219 569 P C 1.115 178.503 177.300 0.147 0.000 1.150 569 P CA 1.064 64.269 63.100 0.175 0.000 0.814 569 P CB 0.017 31.902 31.700 0.308 0.000 0.787 570 L N -2.460 118.873 121.223 0.183 0.000 2.017 570 L HA -0.165 4.152 4.340 -0.038 0.000 0.208 570 L C 2.325 179.175 176.870 -0.034 0.000 1.073 570 L CA 1.483 56.341 54.840 0.030 0.000 0.745 570 L CB -0.952 41.096 42.059 -0.019 0.000 0.894 570 L HN -0.095 nan 8.230 nan 0.000 0.432 571 F N 0.422 120.378 119.950 0.011 0.000 2.134 571 F HA -0.225 4.277 4.527 -0.041 0.000 0.299 571 F C 2.649 178.432 175.800 -0.028 0.000 1.097 571 F CA 1.510 59.495 58.000 -0.025 0.000 1.264 571 F CB -0.363 38.599 39.000 -0.062 0.000 1.001 571 F HN -0.077 nan 8.300 nan 0.000 0.479 572 K N 0.030 120.527 120.400 0.162 0.000 2.026 572 K HA -0.186 4.111 4.320 -0.038 0.000 0.208 572 K C 1.753 178.393 176.600 0.066 0.000 1.048 572 K CA 1.742 58.078 56.287 0.081 0.000 0.929 572 K CB -0.241 32.280 32.500 0.034 0.000 0.713 572 K HN 0.105 nan 8.250 nan 0.000 0.439 573 D N 0.830 121.253 120.400 0.039 0.000 2.104 573 D HA -0.168 4.449 4.640 -0.038 0.000 0.194 573 D C 1.877 178.219 176.300 0.070 0.000 0.994 573 D CA 1.021 55.028 54.000 0.013 0.000 0.830 573 D CB -0.173 40.596 40.800 -0.051 0.000 0.959 573 D HN 0.141 nan 8.370 nan 0.000 0.452 574 L N 0.325 121.588 121.223 0.068 0.000 2.083 574 L HA -0.136 4.182 4.340 -0.038 0.000 0.209 574 L C 2.398 179.355 176.870 0.146 0.000 1.083 574 L CA 1.129 56.030 54.840 0.102 0.000 0.752 574 L CB -0.331 41.734 42.059 0.010 0.000 0.899 574 L HN -0.006 nan 8.230 nan 0.000 0.433 575 A N -0.289 122.620 122.820 0.149 0.000 1.968 575 A HA -0.041 4.256 4.320 -0.038 0.000 0.217 575 A C 2.458 180.224 177.584 0.302 0.000 1.169 575 A CA 1.361 53.532 52.037 0.224 0.000 0.638 575 A CB -0.507 18.594 19.000 0.167 0.000 0.812 575 A HN 0.378 nan 8.150 nan 0.000 0.446 576 A N -1.335 121.596 122.820 0.186 0.000 2.066 576 A HA 0.188 4.485 4.320 -0.038 0.000 0.218 576 A C 0.746 178.450 177.584 0.199 0.000 1.157 576 A CA 0.314 52.435 52.037 0.140 0.000 0.670 576 A CB -0.340 18.702 19.000 0.071 0.000 0.804 576 A HN 0.462 nan 8.150 nan 0.000 0.453 577 F N 2.410 122.382 119.950 0.037 0.000 2.421 577 F HA 0.299 4.802 4.527 -0.039 0.000 0.358 577 F C 0.966 176.796 175.800 0.049 0.000 1.115 577 F CA -1.800 56.213 58.000 0.021 0.000 1.160 577 F CB 0.549 39.548 39.000 -0.000 0.000 1.123 577 F HN 0.352 nan 8.300 nan 0.000 0.508 578 D N 4.016 124.529 120.400 0.188 0.000 2.133 578 D HA -0.248 4.370 4.640 -0.038 0.000 0.195 578 D C 1.353 177.527 176.300 -0.210 0.000 0.997 578 D CA 1.525 55.517 54.000 -0.014 0.000 0.840 578 D CB -0.191 40.616 40.800 0.013 0.000 0.947 578 D HN 0.372 nan 8.370 nan 0.000 0.452 579 K N 0.034 120.066 120.400 -0.615 0.000 2.209 579 K HA -0.022 4.275 4.320 -0.038 0.000 0.204 579 K C 2.082 178.387 176.600 -0.491 0.000 1.048 579 K CA 1.378 57.278 56.287 -0.645 0.000 0.940 579 K CB -0.250 31.674 32.500 -0.960 0.000 0.729 579 K HN 0.491 nan 8.250 nan 0.000 0.451 580 S N -1.002 114.400 115.700 -0.495 0.000 2.540 580 S HA 0.021 4.468 4.470 -0.038 0.000 0.222 580 S C 1.665 176.233 174.600 -0.054 0.000 1.008 580 S CA -0.373 57.700 58.200 -0.212 0.000 0.939 580 S CB -0.192 62.930 63.200 -0.131 0.000 0.865 580 S HN 0.282 nan 8.310 nan 0.000 0.499 581 H N 2.474 121.495 119.070 -0.082 0.000 2.289 581 H HA -0.152 4.381 4.556 -0.038 0.000 0.296 581 H C 0.980 176.313 175.328 0.008 0.000 1.091 581 H CA 2.448 58.491 56.048 -0.009 0.000 1.274 581 H CB -0.343 29.414 29.762 -0.007 0.000 1.364 581 H HN 0.345 nan 8.280 nan 0.000 0.490 582 D N 0.324 120.727 120.400 0.004 0.000 2.144 582 D HA -0.122 4.495 4.640 -0.038 0.000 0.199 582 D C 2.513 178.782 176.300 -0.052 0.000 0.984 582 D CA 0.919 54.902 54.000 -0.029 0.000 0.834 582 D CB -0.328 40.495 40.800 0.039 0.000 0.955 582 D HN 0.547 nan 8.370 nan 0.000 0.465 583 Q N 0.302 120.080 119.800 -0.037 0.000 2.084 583 Q HA -0.062 4.255 4.340 -0.038 0.000 0.202 583 Q C 2.236 178.254 176.000 0.031 0.000 0.978 583 Q CA 1.437 57.234 55.803 -0.009 0.000 0.844 583 Q CB -0.136 28.588 28.738 -0.023 0.000 0.898 583 Q HN 0.231 nan 8.270 nan 0.000 0.426 584 A N 0.679 123.508 122.820 0.014 0.000 1.883 584 A HA -0.197 4.101 4.320 -0.038 0.000 0.217 584 A C 2.336 180.019 177.584 0.165 0.000 1.186 584 A CA 1.931 54.046 52.037 0.130 0.000 0.624 584 A CB -1.149 17.909 19.000 0.095 0.000 0.822 584 A HN 0.368 nan 8.150 nan 0.000 0.444 585 V N -0.806 119.088 119.914 -0.034 0.000 2.453 585 V HA -0.171 3.926 4.120 -0.038 0.000 0.247 585 V C 2.337 178.485 176.094 0.089 0.000 1.048 585 V CA 2.349 64.655 62.300 0.010 0.000 1.049 585 V CB -0.879 30.887 31.823 -0.094 0.000 0.672 585 V HN 0.602 nan 8.190 nan 0.000 0.457 586 R N 0.060 120.591 120.500 0.052 0.000 2.105 586 R HA -0.146 4.171 4.340 -0.038 0.000 0.239 586 R C 2.280 178.643 176.300 0.104 0.000 1.135 586 R CA 2.316 58.449 56.100 0.054 0.000 0.967 586 R CB -0.664 29.655 30.300 0.033 0.000 0.861 586 R HN 0.622 nan 8.270 nan 0.000 0.442 587 T N 0.037 114.703 114.554 0.187 0.000 2.812 587 T HA -0.148 4.179 4.350 -0.038 0.000 0.264 587 T C 1.251 176.177 174.700 0.376 0.000 1.042 587 T CA 1.271 63.551 62.100 0.300 0.000 1.140 587 T CB -0.428 68.622 68.868 0.304 0.000 0.870 587 T HN 0.382 nan 8.240 nan 0.000 0.445 588 Y N 2.180 122.574 120.300 0.158 0.000 2.097 588 Y HA -0.215 4.311 4.550 -0.040 0.000 0.282 588 Y C 2.469 178.357 175.900 -0.020 0.000 1.152 588 Y CA 1.464 59.496 58.100 -0.114 0.000 1.136 588 Y CB -0.675 37.520 38.460 -0.442 0.000 0.975 588 Y HN 0.211 nan 8.280 nan 0.000 0.498 589 Q N 0.046 119.704 119.800 -0.237 0.000 2.112 589 Q HA -0.257 4.060 4.340 -0.038 0.000 0.206 589 Q C 2.162 178.026 176.000 -0.228 0.000 0.987 589 Q CA 2.224 57.845 55.803 -0.303 0.000 0.858 589 Q CB -0.247 28.429 28.738 -0.103 0.000 0.905 589 Q HN 0.659 nan 8.270 nan 0.000 0.420 590 E N -0.785 119.357 120.200 -0.098 0.000 2.204 590 E HA -0.164 4.163 4.350 -0.038 0.000 0.194 590 E C 1.372 177.841 176.600 -0.219 0.000 0.989 590 E CA 0.861 57.185 56.400 -0.125 0.000 0.824 590 E CB 0.076 29.727 29.700 -0.083 0.000 0.756 590 E HN 0.476 nan 8.360 nan 0.000 0.477 591 H N -0.419 118.591 119.070 -0.101 0.000 2.654 591 H HA 0.116 4.649 4.556 -0.038 0.000 0.264 591 H C 1.715 176.975 175.328 -0.113 0.000 0.954 591 H CA 0.368 56.385 56.048 -0.052 0.000 1.199 591 H CB 0.412 30.205 29.762 0.053 0.000 1.446 591 H HN -0.072 nan 8.280 nan 0.000 0.516 592 K N 1.051 121.338 120.400 -0.189 0.000 2.044 592 K HA -0.190 4.107 4.320 -0.038 0.000 0.210 592 K C 2.145 178.671 176.600 -0.122 0.000 1.049 592 K CA 1.392 57.504 56.287 -0.291 0.000 0.927 592 K CB -0.135 32.005 32.500 -0.600 0.000 0.713 592 K HN 0.283 nan 8.250 nan 0.000 0.443 593 A N 0.520 123.274 122.820 -0.109 0.000 1.972 593 A HA -0.104 4.193 4.320 -0.038 0.000 0.219 593 A C 1.864 179.435 177.584 -0.022 0.000 1.169 593 A CA 1.877 53.875 52.037 -0.065 0.000 0.635 593 A CB -0.351 18.608 19.000 -0.068 0.000 0.810 593 A HN 0.522 nan 8.150 nan 0.000 0.446 594 S N -1.614 114.086 115.700 -0.000 0.000 2.572 594 S HA 0.468 4.915 4.470 -0.038 0.000 0.228 594 S C 0.499 175.148 174.600 0.082 0.000 0.963 594 S CA -0.426 57.800 58.200 0.043 0.000 0.939 594 S CB -0.337 62.891 63.200 0.047 0.000 0.804 594 S HN 0.425 nan 8.310 nan 0.000 0.480 595 M N 1.998 121.642 119.600 0.072 0.000 2.283 595 M HA 0.278 4.736 4.480 -0.038 0.000 0.314 595 M C 0.709 177.063 176.300 0.089 0.000 1.153 595 M CA -0.582 54.784 55.300 0.110 0.000 1.084 595 M CB 0.396 33.065 32.600 0.116 0.000 1.468 595 M HN 0.285 nan 8.290 nan 0.000 0.474 596 H N 3.454 122.550 119.070 0.043 0.000 3.001 596 H HA 0.024 4.560 4.556 -0.034 0.000 0.334 596 H C -1.825 173.488 175.328 -0.025 0.000 1.034 596 H CA -0.593 55.456 56.048 0.002 0.000 1.420 596 H CB 0.864 30.636 29.762 0.017 0.000 1.405 596 H HN 0.361 nan 8.280 nan 0.000 0.593 597 P HA -0.153 nan 4.420 nan 0.000 0.218 597 P C 1.611 178.888 177.300 -0.037 0.000 1.149 597 P CA 0.737 63.724 63.100 -0.188 0.000 0.817 597 P CB 0.389 31.940 31.700 -0.248 0.000 0.785 598 V N 0.421 120.387 119.914 0.087 0.000 2.323 598 V HA -0.168 3.929 4.120 -0.038 0.000 0.244 598 V C 2.632 178.757 176.094 0.051 0.000 1.041 598 V CA 2.526 64.875 62.300 0.081 0.000 1.025 598 V CB -1.944 29.907 31.823 0.048 0.000 0.656 598 V HN 0.154 nan 8.190 nan 0.000 0.451 599 T N 0.833 115.441 114.554 0.091 0.000 2.699 599 T HA -0.234 4.094 4.350 -0.038 0.000 0.268 599 T C 2.062 176.780 174.700 0.030 0.000 1.036 599 T CA 1.768 63.867 62.100 -0.002 0.000 1.147 599 T CB -0.502 68.366 68.868 0.001 0.000 0.862 599 T HN 0.563 nan 8.240 nan 0.000 0.446 600 A N 1.936 124.807 122.820 0.085 0.000 1.902 600 A HA -0.060 4.237 4.320 -0.038 0.000 0.217 600 A C 2.308 179.960 177.584 0.114 0.000 1.181 600 A CA 1.691 53.817 52.037 0.149 0.000 0.623 600 A CB -0.690 18.369 19.000 0.098 0.000 0.818 600 A HN 0.395 nan 8.150 nan 0.000 0.443 601 M N -0.231 119.399 119.600 0.049 0.000 2.086 601 M HA -0.082 4.375 4.480 -0.038 0.000 0.261 601 M C 1.976 178.256 176.300 -0.033 0.000 1.067 601 M CA 1.779 57.093 55.300 0.023 0.000 1.116 601 M CB -0.808 31.804 32.600 0.021 0.000 1.348 601 M HN 0.426 nan 8.290 nan 0.000 0.407 602 L N -0.720 120.468 121.223 -0.057 0.000 2.072 602 L HA -0.153 4.164 4.340 -0.038 0.000 0.205 602 L C 2.434 179.208 176.870 -0.160 0.000 1.079 602 L CA 0.564 55.347 54.840 -0.095 0.000 0.752 602 L CB -0.703 41.303 42.059 -0.088 0.000 0.906 602 L HN 0.082 nan 8.230 nan 0.000 0.436 603 V N 0.341 120.123 119.914 -0.221 0.000 2.287 603 V HA -0.235 3.862 4.120 -0.038 0.000 0.248 603 V C 2.660 178.359 176.094 -0.659 0.000 1.053 603 V CA 2.054 64.094 62.300 -0.433 0.000 1.027 603 V CB -1.372 30.115 31.823 -0.559 0.000 0.646 603 V HN 0.576 nan 8.190 nan 0.000 0.447 604 G N -0.052 108.369 108.800 -0.632 0.000 2.491 604 G HA2 -0.303 3.634 3.960 -0.038 0.000 0.218 604 G HA3 -0.303 3.634 3.960 -0.038 0.000 0.218 604 G C 1.642 176.407 174.900 -0.224 0.000 1.180 604 G CA 1.197 46.044 45.100 -0.423 0.000 0.774 604 G HN 0.491 nan 8.290 nan 0.000 0.562 605 K N 0.229 120.541 120.400 -0.146 0.000 2.032 605 K HA -0.097 4.200 4.320 -0.038 0.000 0.209 605 K C 2.228 178.760 176.600 -0.114 0.000 1.048 605 K CA 1.368 57.596 56.287 -0.099 0.000 0.927 605 K CB -0.215 32.240 32.500 -0.075 0.000 0.712 605 K HN 0.154 nan 8.250 nan 0.000 0.441 606 D N 0.807 121.117 120.400 -0.151 0.000 2.116 606 D HA -0.154 4.464 4.640 -0.038 0.000 0.193 606 D C 1.576 177.808 176.300 -0.113 0.000 0.998 606 D CA 1.137 55.062 54.000 -0.125 0.000 0.836 606 D CB -0.079 40.640 40.800 -0.134 0.000 0.951 606 D HN 0.011 nan 8.370 nan 0.000 0.449 607 L N 0.179 121.291 121.223 -0.185 0.000 2.599 607 L HA 0.065 4.382 4.340 -0.038 0.000 0.230 607 L C 0.424 177.255 176.870 -0.065 0.000 1.141 607 L CA 0.424 55.179 54.840 -0.141 0.000 0.877 607 L CB -0.688 41.199 42.059 -0.288 0.000 1.009 607 L HN 0.006 nan 8.230 nan 0.000 0.447 608 K N -0.649 119.712 120.400 -0.065 0.000 3.156 608 K HA -0.160 4.137 4.320 -0.038 0.000 0.266 608 K C -0.323 176.276 176.600 -0.003 0.000 0.966 608 K CA 0.743 57.017 56.287 -0.022 0.000 0.719 608 K CB -1.793 30.710 32.500 0.006 0.000 1.333 608 K HN 0.278 nan 8.250 nan 0.000 0.468 609 V N -3.093 116.810 119.914 -0.018 0.000 2.960 609 V HA 0.685 4.782 4.120 -0.038 0.000 0.315 609 V C 0.330 176.472 176.094 0.080 0.000 1.087 609 V CA -1.094 61.232 62.300 0.044 0.000 0.982 609 V CB 1.987 33.862 31.823 0.087 0.000 1.039 609 V HN 0.359 nan 8.190 nan 0.000 0.437 610 D N 0.000 120.450 120.400 0.084 0.000 6.856 610 D HA 0.000 4.617 4.640 -0.038 0.000 0.175 610 D CA 0.000 54.035 54.000 0.059 0.000 0.868 610 D CB 0.000 40.841 40.800 0.068 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683