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 3ftw_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 0.000 176.127 176.094 0.055 0.000 1.182 4 V CA 0.000 62.327 62.300 0.045 0.000 1.235 4 V CB 0.000 31.852 31.823 0.048 0.000 1.184 5 D N 3.503 123.930 120.400 0.045 0.000 2.393 5 D HA 0.234 4.870 4.640 -0.007 0.000 0.232 5 D C 1.467 177.812 176.300 0.075 0.000 1.192 5 D CA 0.497 54.531 54.000 0.056 0.000 0.882 5 D CB 1.837 42.657 40.800 0.033 0.000 1.038 5 D HN 0.772 nan 8.370 nan 0.000 0.499 6 T N -0.212 114.397 114.554 0.091 0.000 3.160 6 T HA -0.060 4.286 4.350 -0.007 0.000 0.257 6 T C 1.670 176.436 174.700 0.112 0.000 1.147 6 T CA 0.135 62.289 62.100 0.090 0.000 1.064 6 T CB -0.403 68.519 68.868 0.089 0.000 0.949 6 T HN 0.410 nan 8.240 nan 0.000 0.526 7 C N 1.268 120.656 119.300 0.147 0.000 2.696 7 C HA 0.501 4.957 4.460 -0.007 0.000 0.264 7 C C 1.324 176.382 174.990 0.113 0.000 1.288 7 C CA -0.598 58.524 59.018 0.172 0.000 1.717 7 C CB -1.050 26.848 27.740 0.264 0.000 1.893 7 C HN 0.627 nan 8.230 nan 0.000 0.577 8 S N -0.270 115.480 115.700 0.084 0.000 2.513 8 S HA 0.644 5.110 4.470 -0.007 0.000 0.299 8 S C 0.121 174.734 174.600 0.022 0.000 1.087 8 S CA -0.530 57.703 58.200 0.053 0.000 1.012 8 S CB 0.780 64.017 63.200 0.061 0.000 1.044 8 S HN 0.386 nan 8.310 nan 0.000 0.485 9 L N 2.668 123.893 121.223 0.003 0.000 2.640 9 L HA 0.406 4.742 4.340 -0.007 0.000 0.230 9 L C 1.181 178.051 176.870 -0.001 0.000 1.123 9 L CA -0.189 54.647 54.840 -0.006 0.000 0.900 9 L CB -0.310 41.735 42.059 -0.023 0.000 1.146 9 L HN 0.701 nan 8.230 nan 0.000 0.484 10 A N 0.016 122.838 122.820 0.004 0.000 2.313 10 A HA 0.399 4.715 4.320 -0.007 0.000 0.261 10 A C 0.582 178.170 177.584 0.007 0.000 1.090 10 A CA -0.189 51.849 52.037 0.003 0.000 0.807 10 A CB 0.311 19.311 19.000 0.000 0.000 1.055 10 A HN 0.177 nan 8.150 nan 0.000 0.492 11 S N 2.632 118.335 115.700 0.005 0.000 2.546 11 S HA 0.253 4.719 4.470 -0.007 0.000 0.290 11 S C -1.941 172.663 174.600 0.008 0.000 1.290 11 S CA -0.395 57.810 58.200 0.007 0.000 1.069 11 S CB -0.152 63.052 63.200 0.007 0.000 0.846 11 S HN 0.642 nan 8.310 nan 0.000 0.495 12 P HA 0.235 nan 4.420 nan 0.000 0.277 12 P C 0.332 177.635 177.300 0.006 0.000 1.271 12 P CA -0.476 62.629 63.100 0.008 0.000 0.795 12 P CB 0.606 32.312 31.700 0.010 0.000 1.101 13 A N 0.733 123.554 122.820 0.003 0.000 2.067 13 A HA -0.130 4.186 4.320 -0.007 0.000 0.219 13 A C 2.128 179.714 177.584 0.003 0.000 1.158 13 A CA 1.874 53.912 52.037 0.001 0.000 0.661 13 A CB -1.663 17.335 19.000 -0.003 0.000 0.801 13 A HN 0.647 nan 8.150 nan 0.000 0.452 14 S N -0.986 114.716 115.700 0.004 0.000 2.474 14 S HA -0.029 4.437 4.470 -0.007 0.000 0.235 14 S C 1.473 176.077 174.600 0.006 0.000 0.997 14 S CA 1.312 59.515 58.200 0.005 0.000 0.949 14 S CB -0.238 62.965 63.200 0.007 0.000 0.766 14 S HN 0.236 nan 8.310 nan 0.000 0.517 15 V N 0.696 120.613 119.914 0.006 0.000 2.690 15 V HA 0.274 4.390 4.120 -0.007 0.000 0.240 15 V C 1.115 177.213 176.094 0.007 0.000 1.078 15 V CA 0.687 62.991 62.300 0.007 0.000 1.102 15 V CB 0.151 31.979 31.823 0.008 0.000 0.800 15 V HN 0.918 nan 8.190 nan 0.000 0.479 16 C N 0.494 119.798 119.300 0.006 0.000 3.312 16 C HA 0.823 5.279 4.460 -0.007 0.000 0.332 16 C C -1.036 173.958 174.990 0.006 0.000 1.340 16 C CA -1.223 57.799 59.018 0.007 0.000 1.265 16 C CB 1.706 29.451 27.740 0.008 0.000 1.563 16 C HN 0.662 nan 8.230 nan 0.000 0.471 17 R N 0.409 120.913 120.500 0.008 0.000 2.522 17 R HA 0.645 4.981 4.340 -0.007 0.000 0.283 17 R C -1.117 175.191 176.300 0.013 0.000 1.074 17 R CA -0.236 55.869 56.100 0.008 0.000 0.925 17 R CB 1.156 31.459 30.300 0.006 0.000 1.205 17 R HN 0.715 nan 8.270 nan 0.000 0.436 18 T N 3.629 118.190 114.554 0.012 0.000 2.834 18 T HA 0.100 4.446 4.350 -0.007 0.000 0.298 18 T C 0.680 175.400 174.700 0.033 0.000 0.966 18 T CA -0.436 61.676 62.100 0.020 0.000 1.141 18 T CB 0.858 69.731 68.868 0.007 0.000 0.905 18 T HN 0.436 nan 8.240 nan 0.000 0.535 19 K N 1.599 122.032 120.400 0.056 0.000 2.276 19 K HA 0.151 4.466 4.320 -0.007 0.000 0.198 19 K C 0.562 177.250 176.600 0.145 0.000 1.052 19 K CA 0.760 57.092 56.287 0.076 0.000 0.984 19 K CB 0.107 32.646 32.500 0.064 0.000 0.836 19 K HN 0.765 nan 8.250 nan 0.000 0.490 20 H N -1.355 117.739 119.070 0.040 0.000 3.079 20 H HA 0.479 5.033 4.556 -0.004 0.000 0.356 20 H C -2.013 173.366 175.328 0.086 0.000 1.221 20 H CA -1.012 55.079 56.048 0.071 0.000 1.185 20 H CB 1.325 31.125 29.762 0.063 0.000 1.882 20 H HN -0.086 nan 8.280 nan 0.000 0.543 21 L N 4.106 125.106 121.223 -0.372 0.000 2.356 21 L HA 0.393 4.728 4.340 -0.007 0.000 0.277 21 L C -1.537 175.230 176.870 -0.170 0.000 0.996 21 L CA -0.364 54.375 54.840 -0.168 0.000 0.822 21 L CB 1.367 43.341 42.059 -0.142 0.000 1.256 21 L HN 0.812 nan 8.230 nan 0.000 0.413 22 H N 5.748 124.840 119.070 0.037 0.000 2.541 22 H HA 0.391 4.943 4.556 -0.006 0.000 0.316 22 H C -1.578 173.818 175.328 0.114 0.000 1.043 22 H CA -0.757 55.370 56.048 0.131 0.000 1.232 22 H CB 1.717 31.609 29.762 0.217 0.000 1.406 22 H HN 0.671 nan 8.280 nan 0.000 0.469 23 L N 6.487 127.509 121.223 -0.335 0.000 2.272 23 L HA 0.384 4.720 4.340 -0.007 0.000 0.289 23 L C -0.618 176.073 176.870 -0.299 0.000 1.032 23 L CA -0.319 54.404 54.840 -0.194 0.000 0.810 23 L CB 0.786 42.802 42.059 -0.072 0.000 1.205 23 L HN 0.592 nan 8.230 nan 0.000 0.422 24 R N 5.112 125.520 120.500 -0.153 0.000 2.388 24 R HA 0.664 5.000 4.340 -0.007 0.000 0.314 24 R C -1.168 175.110 176.300 -0.036 0.000 0.959 24 R CA -0.471 55.583 56.100 -0.077 0.000 0.851 24 R CB 1.123 31.420 30.300 -0.005 0.000 1.168 24 R HN 0.914 nan 8.270 nan 0.000 0.472 25 C N -0.568 118.723 119.300 -0.015 0.000 3.241 25 C HA 0.788 5.244 4.460 -0.007 0.000 0.312 25 C C -0.567 174.417 174.990 -0.010 0.000 1.350 25 C CA -0.967 58.022 59.018 -0.048 0.000 1.415 25 C CB 1.920 29.639 27.740 -0.036 0.000 1.770 25 C HN 0.669 nan 8.230 nan 0.000 0.466 26 S N 0.424 116.104 115.700 -0.032 0.000 2.557 26 S HA 0.709 5.175 4.470 -0.007 0.000 0.291 26 S C -1.043 173.559 174.600 0.005 0.000 1.116 26 S CA -0.343 57.860 58.200 0.004 0.000 0.992 26 S CB 1.276 64.474 63.200 -0.004 0.000 1.028 26 S HN 1.143 nan 8.310 nan 0.000 0.484 27 V N 4.689 124.621 119.914 0.030 0.000 2.368 27 V HA 0.347 4.463 4.120 -0.007 0.000 0.266 27 V C -0.119 175.978 176.094 0.004 0.000 1.045 27 V CA -0.591 61.712 62.300 0.004 0.000 0.899 27 V CB 1.039 32.813 31.823 -0.082 0.000 1.006 27 V HN 0.855 nan 8.190 nan 0.000 0.470 28 D N 3.879 124.264 120.400 -0.025 0.000 2.473 28 D HA 0.310 4.946 4.640 -0.007 0.000 0.226 28 D C 0.565 176.778 176.300 -0.145 0.000 1.089 28 D CA -0.429 53.546 54.000 -0.042 0.000 0.883 28 D CB 0.789 41.545 40.800 -0.074 0.000 1.029 28 D HN 0.342 nan 8.370 nan 0.000 0.517 29 F N 1.107 121.106 119.950 0.082 0.000 2.293 29 F HA -0.108 4.414 4.527 -0.009 0.000 0.300 29 F C 2.450 178.199 175.800 -0.085 0.000 1.086 29 F CA 0.876 58.920 58.000 0.072 0.000 1.375 29 F CB -0.148 38.967 39.000 0.191 0.000 1.045 29 F HN 0.306 nan 8.300 nan 0.000 0.516 30 T N -0.471 114.139 114.554 0.093 0.000 2.777 30 T HA -0.147 4.199 4.350 -0.007 0.000 0.266 30 T C 1.915 176.556 174.700 -0.098 0.000 1.040 30 T CA 1.266 63.372 62.100 0.010 0.000 1.141 30 T CB -0.177 68.703 68.868 0.019 0.000 0.868 30 T HN 0.226 nan 8.240 nan 0.000 0.444 31 R N 0.115 120.511 120.500 -0.172 0.000 2.312 31 R HA 0.291 4.627 4.340 -0.007 0.000 0.205 31 R C 0.180 176.208 176.300 -0.454 0.000 0.904 31 R CA -0.141 55.815 56.100 -0.240 0.000 1.052 31 R CB 0.269 30.461 30.300 -0.180 0.000 1.014 31 R HN 0.204 nan 8.270 nan 0.000 0.503 32 R N 1.224 121.268 120.500 -0.759 0.000 3.336 32 R HA -0.133 4.203 4.340 -0.007 0.000 0.260 32 R C -0.704 174.804 176.300 -1.320 0.000 1.032 32 R CA 1.136 56.198 56.100 -1.729 0.000 0.693 32 R CB -2.254 27.214 30.300 -1.387 0.000 1.134 32 R HN 0.394 nan 8.270 nan 0.000 0.433 33 T N -2.605 111.517 114.554 -0.721 0.000 2.906 33 T HA 0.669 5.015 4.350 -0.007 0.000 0.295 33 T C -0.205 174.527 174.700 0.054 0.000 1.061 33 T CA -1.106 60.882 62.100 -0.186 0.000 1.000 33 T CB 2.598 71.377 68.868 -0.148 0.000 1.103 33 T HN 0.236 nan 8.240 nan 0.000 0.486 34 L N 1.821 123.131 121.223 0.145 0.000 2.307 34 L HA 0.746 5.082 4.340 -0.007 0.000 0.284 34 L C -0.925 175.896 176.870 -0.083 0.000 1.023 34 L CA -0.237 54.651 54.840 0.079 0.000 0.810 34 L CB 1.534 43.677 42.059 0.139 0.000 1.231 34 L HN 0.958 nan 8.230 nan 0.000 0.423 35 T N 3.798 118.242 114.554 -0.183 0.000 2.848 35 T HA 0.860 5.206 4.350 -0.007 0.000 0.285 35 T C -0.017 174.427 174.700 -0.425 0.000 0.995 35 T CA -0.150 61.751 62.100 -0.332 0.000 0.970 35 T CB 1.743 70.497 68.868 -0.191 0.000 0.976 35 T HN 0.992 nan 8.240 nan 0.000 0.441 36 G N 1.653 110.023 108.800 -0.716 0.000 2.452 36 G HA2 0.543 4.499 3.960 -0.007 0.000 0.224 36 G HA3 0.543 4.499 3.960 -0.007 0.000 0.224 36 G C -1.118 173.496 174.900 -0.475 0.000 1.208 36 G CA -0.126 44.693 45.100 -0.468 0.000 0.946 36 G HN 1.007 nan 8.290 nan 0.000 0.481 37 T N -2.135 112.346 114.554 -0.123 0.000 2.886 37 T HA 0.793 5.139 4.350 -0.007 0.000 0.292 37 T C -0.456 174.422 174.700 0.296 0.000 1.012 37 T CA 0.250 62.432 62.100 0.137 0.000 0.982 37 T CB 1.882 70.801 68.868 0.086 0.000 1.018 37 T HN 1.969 nan 8.240 nan 0.000 0.451 38 A N 2.095 125.124 122.820 0.349 0.000 2.277 38 A HA 0.800 5.116 4.320 -0.007 0.000 0.318 38 A C 0.373 178.016 177.584 0.099 0.000 1.339 38 A CA -0.849 51.277 52.037 0.150 0.000 0.875 38 A CB 0.023 19.006 19.000 -0.029 0.000 1.158 38 A HN 1.423 nan 8.150 nan 0.000 0.514 39 A N 3.794 126.686 122.820 0.119 0.000 2.316 39 A HA 0.594 4.910 4.320 -0.007 0.000 0.311 39 A C -0.220 177.431 177.584 0.112 0.000 1.339 39 A CA -0.278 51.836 52.037 0.128 0.000 0.960 39 A CB -0.295 18.816 19.000 0.185 0.000 1.152 39 A HN 0.811 nan 8.150 nan 0.000 0.547 40 L N 2.906 124.169 121.223 0.066 0.000 2.265 40 L HA 0.283 4.619 4.340 -0.007 0.000 0.288 40 L C 0.251 177.166 176.870 0.075 0.000 1.058 40 L CA -0.258 54.615 54.840 0.054 0.000 0.809 40 L CB 1.150 43.216 42.059 0.011 0.000 1.179 40 L HN 0.577 nan 8.230 nan 0.000 0.429 41 T N 3.314 117.933 114.554 0.108 0.000 2.727 41 T HA 0.342 4.688 4.350 -0.007 0.000 0.295 41 T C 0.083 174.820 174.700 0.061 0.000 0.915 41 T CA -0.281 61.872 62.100 0.088 0.000 1.066 41 T CB 0.806 69.740 68.868 0.111 0.000 0.891 41 T HN 0.211 nan 8.240 nan 0.000 0.516 42 V N 4.438 124.376 119.914 0.039 0.000 2.495 42 V HA 0.402 4.518 4.120 -0.007 0.000 0.298 42 V C 0.026 176.132 176.094 0.020 0.000 1.031 42 V CA -0.947 61.369 62.300 0.027 0.000 0.871 42 V CB 1.816 33.650 31.823 0.019 0.000 0.988 42 V HN 0.788 nan 8.190 nan 0.000 0.432 43 Q N 2.748 122.558 119.800 0.017 0.000 2.314 43 Q HA 0.409 4.745 4.340 -0.007 0.000 0.259 43 Q C -0.011 175.994 176.000 0.009 0.000 0.951 43 Q CA -0.186 55.624 55.803 0.011 0.000 0.909 43 Q CB 1.450 30.193 28.738 0.008 0.000 1.236 43 Q HN 0.806 nan 8.270 nan 0.000 0.444 44 S N 2.847 118.551 115.700 0.008 0.000 2.549 44 S HA 0.022 4.488 4.470 -0.007 0.000 0.286 44 S C 0.470 175.073 174.600 0.005 0.000 1.314 44 S CA -0.036 58.168 58.200 0.007 0.000 1.062 44 S CB 0.624 63.828 63.200 0.007 0.000 0.865 44 S HN 0.724 nan 8.310 nan 0.000 0.498 45 Q N 2.369 122.172 119.800 0.005 0.000 2.247 45 Q HA 0.329 4.665 4.340 -0.007 0.000 0.211 45 Q C -0.337 175.666 176.000 0.004 0.000 0.861 45 Q CA 0.351 56.156 55.803 0.004 0.000 0.949 45 Q CB 0.493 29.234 28.738 0.004 0.000 1.115 45 Q HN 0.715 nan 8.270 nan 0.000 0.507 46 E N 0.520 120.723 120.200 0.005 0.000 2.288 46 E HA 0.219 4.565 4.350 -0.007 0.000 0.268 46 E C -1.321 175.282 176.600 0.005 0.000 0.885 46 E CA -0.688 55.715 56.400 0.005 0.000 0.767 46 E CB 1.686 31.390 29.700 0.006 0.000 1.220 46 E HN -0.067 nan 8.360 nan 0.000 0.427 47 D N 0.980 121.383 120.400 0.004 0.000 2.423 47 D HA -0.044 4.592 4.640 -0.007 0.000 0.238 47 D C 0.182 176.485 176.300 0.005 0.000 1.142 47 D CA 0.715 54.718 54.000 0.004 0.000 0.884 47 D CB 0.350 41.152 40.800 0.004 0.000 1.199 47 D HN 0.462 nan 8.370 nan 0.000 0.438 48 N N 1.386 120.089 118.700 0.005 0.000 2.727 48 N HA -0.218 4.518 4.740 -0.007 0.000 0.249 48 N C -1.284 174.230 175.510 0.007 0.000 1.048 48 N CA 0.171 53.224 53.050 0.006 0.000 0.714 48 N CB -1.122 37.368 38.487 0.005 0.000 0.959 48 N HN 0.387 nan 8.380 nan 0.000 0.544 49 L N 0.611 121.839 121.223 0.008 0.000 2.361 49 L HA 0.310 4.646 4.340 -0.007 0.000 0.278 49 L C 1.297 178.173 176.870 0.011 0.000 1.113 49 L CA 0.490 55.336 54.840 0.009 0.000 0.849 49 L CB 0.614 42.678 42.059 0.009 0.000 1.155 49 L HN 0.254 nan 8.230 nan 0.000 0.452 50 R N 2.045 122.552 120.500 0.012 0.000 2.469 50 R HA 0.276 4.612 4.340 -0.007 0.000 0.250 50 R C -0.310 176.001 176.300 0.017 0.000 0.909 50 R CA 0.456 56.565 56.100 0.014 0.000 1.050 50 R CB 0.451 30.758 30.300 0.012 0.000 1.256 50 R HN 0.775 nan 8.270 nan 0.000 0.550 51 S N 0.601 116.312 115.700 0.017 0.000 2.596 51 S HA 0.677 5.143 4.470 -0.007 0.000 0.270 51 S C -1.049 173.562 174.600 0.019 0.000 1.155 51 S CA -0.990 57.223 58.200 0.021 0.000 0.827 51 S CB 2.126 65.340 63.200 0.023 0.000 1.130 51 S HN 0.095 nan 8.310 nan 0.000 0.467 52 L N -1.203 120.033 121.223 0.022 0.000 2.600 52 L HA 0.945 5.281 4.340 -0.007 0.000 0.257 52 L C -1.903 174.977 176.870 0.018 0.000 1.048 52 L CA -0.980 53.870 54.840 0.017 0.000 0.869 52 L CB 0.924 42.990 42.059 0.013 0.000 1.482 52 L HN 0.648 nan 8.230 nan 0.000 0.408 53 V N 1.970 121.891 119.914 0.011 0.000 2.588 53 V HA 0.574 4.690 4.120 -0.007 0.000 0.304 53 V C 0.022 176.115 176.094 -0.002 0.000 1.042 53 V CA -0.398 61.908 62.300 0.009 0.000 0.877 53 V CB 1.966 33.795 31.823 0.010 0.000 0.996 53 V HN 0.633 nan 8.190 nan 0.000 0.425 54 L N 2.650 123.867 121.223 -0.010 0.000 2.330 54 L HA 0.617 4.953 4.340 -0.007 0.000 0.271 54 L C -0.254 176.599 176.870 -0.029 0.000 1.013 54 L CA -0.828 53.996 54.840 -0.027 0.000 0.816 54 L CB 1.894 43.924 42.059 -0.049 0.000 1.287 54 L HN 0.549 nan 8.230 nan 0.000 0.435 55 D N 1.214 121.593 120.400 -0.034 0.000 2.345 55 D HA 0.357 4.993 4.640 -0.007 0.000 0.247 55 D C -0.097 176.169 176.300 -0.056 0.000 1.108 55 D CA 0.378 54.356 54.000 -0.036 0.000 0.894 55 D CB 1.759 42.544 40.800 -0.025 0.000 1.203 55 D HN 0.630 nan 8.370 nan 0.000 0.430 56 T N -1.457 113.069 114.554 -0.047 0.000 2.853 56 T HA 0.560 4.906 4.350 -0.007 0.000 0.311 56 T C -0.868 173.814 174.700 -0.031 0.000 1.307 56 T CA -1.097 60.971 62.100 -0.054 0.000 1.019 56 T CB 2.593 71.431 68.868 -0.050 0.000 1.264 56 T HN 0.328 nan 8.240 nan 0.000 0.497 57 K N 1.114 121.503 120.400 -0.018 0.000 2.656 57 K HA 0.345 4.661 4.320 -0.007 0.000 0.253 57 K C -1.033 175.578 176.600 0.019 0.000 1.002 57 K CA -0.456 55.833 56.287 0.003 0.000 0.880 57 K CB 0.692 33.202 32.500 0.016 0.000 1.232 57 K HN 0.792 nan 8.250 nan 0.000 0.456 58 D N 2.562 122.974 120.400 0.021 0.000 2.837 58 D HA -0.203 4.433 4.640 -0.007 0.000 0.230 58 D C -0.364 175.960 176.300 0.041 0.000 1.152 58 D CA 1.020 55.037 54.000 0.029 0.000 0.736 58 D CB -0.725 40.093 40.800 0.031 0.000 1.084 58 D HN 0.451 nan 8.370 nan 0.000 0.429 59 L N 0.238 121.485 121.223 0.040 0.000 2.343 59 L HA 0.338 4.674 4.340 -0.007 0.000 0.275 59 L C 0.924 177.837 176.870 0.072 0.000 1.056 59 L CA -0.237 54.643 54.840 0.068 0.000 0.804 59 L CB 1.629 43.709 42.059 0.035 0.000 1.203 59 L HN -0.204 nan 8.230 nan 0.000 0.440 60 T N 3.868 118.478 114.554 0.094 0.000 2.743 60 T HA 0.457 4.803 4.350 -0.007 0.000 0.292 60 T C 0.002 174.759 174.700 0.094 0.000 0.972 60 T CA -0.388 61.759 62.100 0.078 0.000 0.967 60 T CB 0.722 69.621 68.868 0.051 0.000 0.926 60 T HN 0.165 nan 8.240 nan 0.000 0.459 61 I N 3.357 123.978 120.570 0.084 0.000 2.331 61 I HA 0.277 4.443 4.170 -0.007 0.000 0.292 61 I C 1.350 177.519 176.117 0.087 0.000 0.998 61 I CA -0.333 60.992 61.300 0.041 0.000 1.267 61 I CB 1.362 39.294 38.000 -0.113 0.000 1.386 61 I HN 0.797 nan 8.210 nan 0.000 0.476 62 E N 6.684 126.917 120.200 0.056 0.000 2.045 62 E HA 0.009 4.355 4.350 -0.007 0.000 0.190 62 E C 0.146 176.815 176.600 0.116 0.000 0.968 62 E CA 0.815 57.260 56.400 0.074 0.000 0.813 62 E CB 0.654 30.373 29.700 0.032 0.000 0.780 62 E HN 0.709 nan 8.360 nan 0.000 0.455 63 K N -1.256 119.175 120.400 0.052 0.000 2.607 63 K HA 0.427 4.743 4.320 -0.007 0.000 0.287 63 K C -1.616 174.961 176.600 -0.039 0.000 0.996 63 K CA -0.883 55.459 56.287 0.091 0.000 0.876 63 K CB 1.963 34.523 32.500 0.100 0.000 1.496 63 K HN -0.078 nan 8.250 nan 0.000 0.415 64 V N 1.400 121.320 119.914 0.010 0.000 2.531 64 V HA 0.437 4.553 4.120 -0.007 0.000 0.301 64 V C -1.035 175.090 176.094 0.052 0.000 1.034 64 V CA -0.790 61.499 62.300 -0.018 0.000 0.865 64 V CB 1.705 33.496 31.823 -0.053 0.000 0.995 64 V HN 0.568 nan 8.190 nan 0.000 0.424 65 V N 6.540 126.477 119.914 0.038 0.000 2.487 65 V HA 0.589 4.705 4.120 -0.007 0.000 0.298 65 V C -0.403 175.715 176.094 0.040 0.000 1.028 65 V CA -0.358 61.968 62.300 0.045 0.000 0.860 65 V CB 1.863 33.712 31.823 0.042 0.000 0.991 65 V HN 0.706 nan 8.190 nan 0.000 0.427 66 I N 4.185 124.779 120.570 0.039 0.000 2.545 66 I HA 0.492 4.658 4.170 -0.007 0.000 0.292 66 I C 0.007 176.141 176.117 0.029 0.000 1.040 66 I CA -0.817 60.504 61.300 0.034 0.000 1.068 66 I CB 2.124 40.144 38.000 0.033 0.000 1.251 66 I HN 0.618 nan 8.210 nan 0.000 0.424 67 N N 4.515 123.231 118.700 0.025 0.000 2.716 67 N HA -0.212 4.524 4.740 -0.007 0.000 0.250 67 N C 0.905 176.427 175.510 0.021 0.000 1.033 67 N CA 1.333 54.395 53.050 0.020 0.000 0.727 67 N CB -1.033 37.465 38.487 0.018 0.000 0.950 67 N HN 1.205 nan 8.380 nan 0.000 0.541 68 G N -1.896 106.918 108.800 0.024 0.000 2.179 68 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.260 68 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.260 68 G C -0.184 174.731 174.900 0.025 0.000 0.977 68 G CA 0.739 45.852 45.100 0.023 0.000 0.641 68 G HN 0.484 nan 8.290 nan 0.000 0.533 69 Q N 0.299 120.116 119.800 0.028 0.000 2.377 69 Q HA 0.453 4.788 4.340 -0.007 0.000 0.271 69 Q C -0.175 175.850 176.000 0.041 0.000 1.077 69 Q CA -0.672 55.149 55.803 0.031 0.000 0.820 69 Q CB 1.517 30.271 28.738 0.027 0.000 1.347 69 Q HN 0.609 nan 8.270 nan 0.000 0.444 70 E N 1.013 121.241 120.200 0.047 0.000 2.384 70 E HA 0.226 4.572 4.350 -0.007 0.000 0.266 70 E C 0.097 176.739 176.600 0.071 0.000 1.012 70 E CA -0.137 56.303 56.400 0.067 0.000 0.901 70 E CB 0.805 30.549 29.700 0.073 0.000 0.967 70 E HN 0.377 nan 8.360 nan 0.000 0.435 71 V N -0.075 119.898 119.914 0.099 0.000 3.103 71 V HA 0.505 4.621 4.120 -0.007 0.000 0.318 71 V C -0.462 175.714 176.094 0.137 0.000 1.114 71 V CA -1.294 61.063 62.300 0.095 0.000 1.020 71 V CB 1.693 33.566 31.823 0.085 0.000 1.085 71 V HN 0.408 nan 8.190 nan 0.000 0.446 72 K N 2.075 122.527 120.400 0.087 0.000 2.270 72 K HA 0.577 4.893 4.320 -0.007 0.000 0.276 72 K C -0.745 175.935 176.600 0.134 0.000 1.023 72 K CA 0.187 56.500 56.287 0.043 0.000 0.955 72 K CB 0.627 33.122 32.500 -0.008 0.000 0.975 72 K HN 0.868 nan 8.250 nan 0.000 0.471 73 Y N -1.290 119.016 120.300 0.010 0.000 2.655 73 Y HA 0.806 5.353 4.550 -0.005 0.000 0.336 73 Y C -1.421 174.483 175.900 0.007 0.000 1.154 73 Y CA -1.678 56.428 58.100 0.009 0.000 1.055 73 Y CB 1.421 39.888 38.460 0.012 0.000 1.295 73 Y HN 0.474 nan 8.280 nan 0.000 0.465 74 A N 2.259 125.159 122.820 0.132 0.000 2.459 74 A HA 0.639 4.955 4.320 -0.007 0.000 0.296 74 A C -2.046 175.615 177.584 0.129 0.000 1.039 74 A CA -0.714 51.344 52.037 0.035 0.000 0.698 74 A CB 1.209 20.202 19.000 -0.011 0.000 1.261 74 A HN 0.848 nan 8.150 nan 0.000 0.405 75 L N 2.826 124.121 121.223 0.120 0.000 2.276 75 L HA 0.526 4.862 4.340 -0.007 0.000 0.286 75 L C 1.176 178.073 176.870 0.046 0.000 1.061 75 L CA -0.323 54.576 54.840 0.098 0.000 0.807 75 L CB 1.485 43.612 42.059 0.112 0.000 1.177 75 L HN 0.940 nan 8.230 nan 0.000 0.429 76 G N 2.302 111.121 108.800 0.031 0.000 2.588 76 G HA2 0.149 4.105 3.960 -0.007 0.000 0.281 76 G HA3 0.149 4.105 3.960 -0.007 0.000 0.281 76 G C -0.424 174.480 174.900 0.006 0.000 1.236 76 G CA -0.452 44.656 45.100 0.013 0.000 0.969 76 G HN 0.660 nan 8.290 nan 0.000 0.504 77 E N -0.642 119.557 120.200 -0.002 0.000 2.392 77 E HA 0.148 4.494 4.350 -0.007 0.000 0.264 77 E C 0.716 177.306 176.600 -0.016 0.000 1.024 77 E CA -0.434 55.962 56.400 -0.006 0.000 0.903 77 E CB 0.565 30.260 29.700 -0.008 0.000 0.963 77 E HN 0.394 nan 8.360 nan 0.000 0.432 78 R N 2.820 123.310 120.500 -0.016 0.000 2.570 78 R HA -0.033 4.303 4.340 -0.007 0.000 0.277 78 R C -0.401 175.870 176.300 -0.048 0.000 1.039 78 R CA 0.476 56.559 56.100 -0.029 0.000 1.065 78 R CB 0.430 30.719 30.300 -0.018 0.000 0.964 78 R HN 0.591 nan 8.270 nan 0.000 0.428 79 Q N 3.312 123.061 119.800 -0.084 0.000 2.788 79 Q HA 0.118 4.454 4.340 -0.007 0.000 0.278 79 Q C 0.044 175.916 176.000 -0.213 0.000 1.126 79 Q CA -0.292 55.433 55.803 -0.130 0.000 1.017 79 Q CB 1.314 29.964 28.738 -0.145 0.000 1.219 79 Q HN 0.957 nan 8.270 nan 0.000 0.503 80 S N 0.769 116.393 115.700 -0.126 0.000 4.046 80 S HA -0.360 4.106 4.470 -0.007 0.000 0.572 80 S C 1.022 175.554 174.600 -0.113 0.000 2.022 80 S CA 2.152 60.299 58.200 -0.088 0.000 4.201 80 S CB -0.991 62.187 63.200 -0.036 0.000 0.438 80 S HN 0.846 nan 8.310 nan 0.000 0.618 81 Y N 0.844 121.145 120.300 0.001 0.000 2.497 81 Y HA 0.284 4.830 4.550 -0.008 0.000 0.292 81 Y C 1.976 177.855 175.900 -0.034 0.000 1.137 81 Y CA 1.250 59.344 58.100 -0.012 0.000 1.285 81 Y CB -0.514 37.933 38.460 -0.022 0.000 0.991 81 Y HN 0.355 nan 8.280 nan 0.000 0.556 82 K N 0.886 120.952 120.400 -0.557 0.000 2.432 82 K HA 0.250 4.566 4.320 -0.007 0.000 0.196 82 K C 1.279 177.795 176.600 -0.139 0.000 1.038 82 K CA 0.523 56.630 56.287 -0.300 0.000 0.986 82 K CB -0.166 32.114 32.500 -0.366 0.000 0.782 82 K HN 0.611 nan 8.250 nan 0.000 0.485 83 G N 0.563 109.293 108.800 -0.116 0.000 2.527 83 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.227 83 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.227 83 G C -0.743 174.122 174.900 -0.058 0.000 1.291 83 G CA -0.511 44.554 45.100 -0.058 0.000 0.904 83 G HN 0.147 nan 8.290 nan 0.000 0.577 84 S N 2.802 118.482 115.700 -0.034 0.000 2.502 84 S HA 0.737 5.203 4.470 -0.007 0.000 0.304 84 S C -2.607 171.984 174.600 -0.015 0.000 1.097 84 S CA -0.670 57.518 58.200 -0.021 0.000 1.045 84 S CB 2.703 65.902 63.200 -0.003 0.000 1.019 84 S HN 0.727 nan 8.310 nan 0.000 0.481 85 P HA 0.217 nan 4.420 nan 0.000 0.279 85 P C -1.043 176.267 177.300 0.017 0.000 1.239 85 P CA -0.423 62.676 63.100 -0.003 0.000 0.789 85 P CB 0.563 32.261 31.700 -0.004 0.000 0.933 86 M N 2.566 122.177 119.600 0.017 0.000 2.078 86 M HA 0.253 4.729 4.480 -0.007 0.000 0.320 86 M C -0.235 176.095 176.300 0.051 0.000 0.969 86 M CA -0.524 54.803 55.300 0.046 0.000 0.929 86 M CB 0.944 33.549 32.600 0.008 0.000 1.504 86 M HN 0.315 nan 8.290 nan 0.000 0.419 87 E N 5.158 125.404 120.200 0.078 0.000 2.200 87 E HA 0.438 4.784 4.350 -0.007 0.000 0.283 87 E C -1.473 175.189 176.600 0.104 0.000 1.015 87 E CA -0.392 56.048 56.400 0.067 0.000 0.819 87 E CB 1.113 30.843 29.700 0.050 0.000 1.081 87 E HN 0.716 nan 8.360 nan 0.000 0.397 88 I N 3.104 123.722 120.570 0.079 0.000 2.406 88 I HA 0.159 4.325 4.170 -0.007 0.000 0.290 88 I C -0.384 175.774 176.117 0.069 0.000 0.999 88 I CA -0.613 60.745 61.300 0.098 0.000 1.124 88 I CB 2.061 40.099 38.000 0.064 0.000 1.289 88 I HN 0.363 nan 8.210 nan 0.000 0.441 89 S N 7.138 122.882 115.700 0.074 0.000 2.416 89 S HA 0.436 4.902 4.470 -0.007 0.000 0.287 89 S C 0.005 174.632 174.600 0.045 0.000 1.139 89 S CA -0.616 57.613 58.200 0.048 0.000 1.058 89 S CB 0.158 63.382 63.200 0.039 0.000 0.967 89 S HN 0.331 nan 8.310 nan 0.000 0.495 90 L N 5.570 126.813 121.223 0.034 0.000 2.426 90 L HA 0.212 4.548 4.340 -0.007 0.000 0.271 90 L C -0.841 176.045 176.870 0.026 0.000 1.169 90 L CA -1.534 53.324 54.840 0.030 0.000 0.836 90 L CB 0.259 42.332 42.059 0.024 0.000 1.112 90 L HN 0.421 nan 8.230 nan 0.000 0.465 91 P HA 0.007 nan 4.420 nan 0.000 0.220 91 P C 0.178 177.488 177.300 0.017 0.000 1.152 91 P CA 1.225 64.339 63.100 0.022 0.000 0.812 91 P CB 0.525 32.239 31.700 0.023 0.000 0.792 92 I N -0.633 119.947 120.570 0.016 0.000 2.533 92 I HA 0.435 4.601 4.170 -0.007 0.000 0.290 92 I C -0.002 176.123 176.117 0.012 0.000 1.056 92 I CA -1.603 59.704 61.300 0.012 0.000 1.057 92 I CB 2.159 40.165 38.000 0.011 0.000 1.240 92 I HN -0.195 nan 8.210 nan 0.000 0.423 93 A N 7.157 129.983 122.820 0.010 0.000 2.498 93 A HA 0.483 4.799 4.320 -0.007 0.000 0.239 93 A C -0.349 177.240 177.584 0.008 0.000 1.068 93 A CA 0.227 52.269 52.037 0.009 0.000 0.766 93 A CB 0.107 19.111 19.000 0.008 0.000 1.003 93 A HN 0.671 nan 8.150 nan 0.000 0.497 94 L N 2.396 123.624 121.223 0.008 0.000 2.325 94 L HA 0.456 4.792 4.340 -0.007 0.000 0.278 94 L C 0.856 177.729 176.870 0.006 0.000 1.023 94 L CA -0.584 54.260 54.840 0.007 0.000 0.811 94 L CB 1.897 43.961 42.059 0.009 0.000 1.249 94 L HN 0.902 nan 8.230 nan 0.000 0.431 95 S N 1.255 116.958 115.700 0.004 0.000 2.669 95 S HA 0.290 4.756 4.470 -0.007 0.000 0.270 95 S C -0.265 174.337 174.600 0.003 0.000 1.225 95 S CA -0.864 57.337 58.200 0.003 0.000 0.991 95 S CB 1.304 64.505 63.200 0.002 0.000 0.987 95 S HN 0.591 nan 8.310 nan 0.000 0.552 96 K N 0.715 121.116 120.400 0.002 0.000 2.451 96 K HA 0.035 4.351 4.320 -0.007 0.000 0.280 96 K C -0.098 176.502 176.600 0.000 0.000 1.020 96 K CA 0.360 56.648 56.287 0.002 0.000 1.008 96 K CB -0.210 32.291 32.500 0.001 0.000 0.917 96 K HN 0.705 nan 8.250 nan 0.000 0.478 97 N N 1.128 119.829 118.700 0.000 0.000 2.980 97 N HA -0.225 4.511 4.740 -0.007 0.000 0.219 97 N C -0.610 174.900 175.510 -0.001 0.000 0.883 97 N CA 0.966 54.016 53.050 -0.001 0.000 1.018 97 N CB -0.935 37.550 38.487 -0.004 0.000 1.041 97 N HN 0.822 nan 8.380 nan 0.000 0.592 98 Q N 1.385 121.185 119.800 0.001 0.000 2.364 98 Q HA 0.174 4.510 4.340 -0.007 0.000 0.267 98 Q C -0.656 175.346 176.000 0.004 0.000 0.999 98 Q CA 0.475 56.279 55.803 0.001 0.000 0.886 98 Q CB 0.554 29.294 28.738 0.002 0.000 1.243 98 Q HN 0.162 nan 8.270 nan 0.000 0.415 99 E N 4.220 124.422 120.200 0.004 0.000 2.183 99 E HA 0.471 4.817 4.350 -0.007 0.000 0.271 99 E C -0.670 175.936 176.600 0.010 0.000 0.919 99 E CA -0.575 55.830 56.400 0.008 0.000 0.781 99 E CB 1.464 31.167 29.700 0.005 0.000 1.140 99 E HN 0.596 nan 8.360 nan 0.000 0.402 100 I N -1.934 118.646 120.570 0.016 0.000 3.145 100 I HA 0.635 4.801 4.170 -0.007 0.000 0.313 100 I C -0.877 175.256 176.117 0.027 0.000 1.122 100 I CA -1.327 59.984 61.300 0.018 0.000 0.987 100 I CB 1.793 39.803 38.000 0.018 0.000 1.236 100 I HN 0.126 nan 8.210 nan 0.000 0.453 101 V N 3.834 123.766 119.914 0.030 0.000 2.398 101 V HA 0.482 4.598 4.120 -0.007 0.000 0.286 101 V C -0.116 176.002 176.094 0.040 0.000 1.026 101 V CA -0.326 61.999 62.300 0.042 0.000 0.868 101 V CB 1.335 33.186 31.823 0.046 0.000 0.982 101 V HN 0.474 nan 8.190 nan 0.000 0.443 102 I N 4.090 124.684 120.570 0.041 0.000 2.355 102 I HA 0.427 4.593 4.170 -0.007 0.000 0.288 102 I C 0.088 176.229 176.117 0.038 0.000 0.999 102 I CA -0.261 61.058 61.300 0.032 0.000 1.163 102 I CB 1.605 39.616 38.000 0.018 0.000 1.316 102 I HN 0.624 nan 8.210 nan 0.000 0.454 103 E N 7.693 127.918 120.200 0.043 0.000 2.081 103 E HA 0.474 4.820 4.350 -0.007 0.000 0.276 103 E C -1.106 175.519 176.600 0.042 0.000 0.950 103 E CA -0.595 55.839 56.400 0.057 0.000 0.776 103 E CB 1.072 30.812 29.700 0.066 0.000 1.094 103 E HN 0.515 nan 8.360 nan 0.000 0.402 104 I N 3.238 123.841 120.570 0.055 0.000 2.330 104 I HA 0.179 4.345 4.170 -0.007 0.000 0.289 104 I C -0.082 176.134 176.117 0.165 0.000 1.001 104 I CA -0.549 60.777 61.300 0.044 0.000 1.193 104 I CB 1.842 39.831 38.000 -0.019 0.000 1.345 104 I HN 0.307 nan 8.210 nan 0.000 0.461 105 S N 6.893 122.650 115.700 0.094 0.000 2.489 105 S HA 0.651 5.117 4.470 -0.007 0.000 0.277 105 S C -0.498 174.171 174.600 0.114 0.000 1.230 105 S CA -0.398 57.843 58.200 0.069 0.000 1.053 105 S CB 0.300 63.505 63.200 0.008 0.000 0.955 105 S HN 0.479 nan 8.310 nan 0.000 0.488 106 F N 0.328 120.252 119.950 -0.044 0.000 2.711 106 F HA 0.812 5.334 4.527 -0.008 0.000 0.313 106 F C -0.906 174.879 175.800 -0.026 0.000 1.141 106 F CA -1.148 56.825 58.000 -0.044 0.000 0.941 106 F CB 1.356 40.323 39.000 -0.056 0.000 1.349 106 F HN 0.478 nan 8.300 nan 0.000 0.464 107 E N 0.826 121.064 120.200 0.063 0.000 2.343 107 E HA 0.430 4.776 4.350 -0.007 0.000 0.278 107 E C -1.404 175.292 176.600 0.160 0.000 0.910 107 E CA -0.812 55.579 56.400 -0.015 0.000 0.757 107 E CB 2.428 32.091 29.700 -0.062 0.000 1.218 107 E HN 0.964 nan 8.360 nan 0.000 0.435 108 T N 0.614 115.262 114.554 0.158 0.000 2.816 108 T HA 0.331 4.677 4.350 -0.007 0.000 0.282 108 T C 0.431 175.174 174.700 0.072 0.000 0.993 108 T CA -0.663 61.531 62.100 0.157 0.000 0.994 108 T CB 1.526 70.511 68.868 0.195 0.000 1.025 108 T HN 0.282 nan 8.240 nan 0.000 0.529 109 S N 0.788 116.525 115.700 0.062 0.000 2.585 109 S HA 0.390 4.856 4.470 -0.007 0.000 0.277 109 S C -1.729 172.874 174.600 0.005 0.000 1.241 109 S CA -1.752 56.456 58.200 0.013 0.000 1.041 109 S CB 0.587 63.796 63.200 0.016 0.000 0.987 109 S HN 0.558 nan 8.310 nan 0.000 0.512 110 P HA 0.035 nan 4.420 nan 0.000 0.221 110 P C 0.458 177.747 177.300 -0.019 0.000 1.145 110 P CA 0.924 63.927 63.100 -0.161 0.000 0.795 110 P CB 0.161 31.725 31.700 -0.227 0.000 0.775 111 K N -0.831 119.565 120.400 -0.007 0.000 2.444 111 K HA 0.113 4.429 4.320 -0.007 0.000 0.193 111 K C 0.364 176.973 176.600 0.015 0.000 1.024 111 K CA -0.021 56.267 56.287 0.002 0.000 1.077 111 K CB -0.630 31.866 32.500 -0.008 0.000 0.833 111 K HN -0.082 nan 8.250 nan 0.000 0.517 112 S N 0.881 116.610 115.700 0.050 0.000 2.885 112 S HA -0.099 4.367 4.470 -0.007 0.000 0.334 112 S C 1.242 175.827 174.600 -0.026 0.000 1.224 112 S CA 0.286 58.513 58.200 0.044 0.000 1.080 112 S CB 0.098 63.353 63.200 0.091 0.000 0.801 112 S HN 0.472 nan 8.310 nan 0.000 0.510 113 S N 4.289 119.978 115.700 -0.020 0.000 2.547 113 S HA 0.004 4.470 4.470 -0.007 0.000 0.235 113 S C 1.717 176.143 174.600 -0.290 0.000 0.980 113 S CA 0.475 58.600 58.200 -0.123 0.000 0.941 113 S CB -0.297 62.925 63.200 0.037 0.000 0.763 113 S HN 0.931 nan 8.310 nan 0.000 0.532 114 A N 0.829 123.578 122.820 -0.117 0.000 2.072 114 A HA 0.479 4.795 4.320 -0.007 0.000 0.216 114 A C 0.819 178.324 177.584 -0.131 0.000 1.156 114 A CA 0.207 52.191 52.037 -0.089 0.000 0.701 114 A CB -0.190 18.824 19.000 0.024 0.000 0.816 114 A HN 0.557 nan 8.150 nan 0.000 0.458 115 L N -0.651 120.443 121.223 -0.216 0.000 2.346 115 L HA 0.489 4.825 4.340 -0.007 0.000 0.274 115 L C -0.303 176.259 176.870 -0.513 0.000 1.007 115 L CA -0.523 54.106 54.840 -0.352 0.000 0.818 115 L CB 1.953 43.826 42.059 -0.310 0.000 1.284 115 L HN 0.251 nan 8.230 nan 0.000 0.424 116 Q N 1.585 120.925 119.800 -0.767 0.000 2.325 116 Q HA 0.342 4.678 4.340 -0.007 0.000 0.270 116 Q C -1.952 173.720 176.000 -0.547 0.000 1.020 116 Q CA -0.634 54.776 55.803 -0.655 0.000 0.785 116 Q CB 1.600 29.900 28.738 -0.729 0.000 1.259 116 Q HN 0.493 nan 8.270 nan 0.000 0.452 117 W N 5.108 126.322 121.300 -0.144 0.000 2.335 117 W HA 0.463 5.126 4.660 0.006 0.000 0.307 117 W C -0.717 175.853 176.519 0.086 0.000 1.117 117 W CA -0.376 56.982 57.345 0.022 0.000 1.228 117 W CB 0.788 30.253 29.460 0.007 0.000 1.240 117 W HN 0.387 nan 8.180 nan 0.000 0.468 118 L N 3.893 125.339 121.223 0.372 0.000 2.329 118 L HA 0.503 4.839 4.340 -0.007 0.000 0.279 118 L C 0.855 177.889 176.870 0.274 0.000 1.014 118 L CA -0.993 54.012 54.840 0.275 0.000 0.814 118 L CB 1.659 43.870 42.059 0.254 0.000 1.257 118 L HN 0.421 nan 8.230 nan 0.000 0.424 119 T N -0.930 113.735 114.554 0.185 0.000 2.813 119 T HA 0.192 4.538 4.350 -0.007 0.000 0.297 119 T C -1.912 172.850 174.700 0.104 0.000 1.036 119 T CA -1.456 60.724 62.100 0.134 0.000 1.044 119 T CB 1.033 69.953 68.868 0.088 0.000 0.993 119 T HN 0.333 nan 8.240 nan 0.000 0.535 120 P HA -0.117 nan 4.420 nan 0.000 0.216 120 P C 1.448 178.770 177.300 0.037 0.000 1.153 120 P CA 1.024 64.148 63.100 0.041 0.000 0.858 120 P CB 0.037 31.734 31.700 -0.006 0.000 0.789 121 E N -0.580 119.639 120.200 0.032 0.000 2.409 121 E HA -0.134 4.212 4.350 -0.007 0.000 0.198 121 E C 1.692 178.314 176.600 0.037 0.000 1.024 121 E CA 0.817 57.233 56.400 0.027 0.000 0.861 121 E CB -0.440 29.271 29.700 0.019 0.000 0.788 121 E HN 0.513 nan 8.360 nan 0.000 0.521 122 Q N 0.405 120.237 119.800 0.052 0.000 2.403 122 Q HA 0.015 4.351 4.340 -0.007 0.000 0.203 122 Q C 0.766 176.784 176.000 0.030 0.000 0.932 122 Q CA 0.363 56.199 55.803 0.056 0.000 0.945 122 Q CB 0.405 29.193 28.738 0.084 0.000 1.045 122 Q HN 0.216 nan 8.270 nan 0.000 0.511 123 T N -4.235 110.336 114.554 0.028 0.000 2.910 123 T HA 0.295 4.641 4.350 -0.007 0.000 0.279 123 T C 1.127 175.831 174.700 0.007 0.000 0.989 123 T CA -0.606 61.493 62.100 -0.002 0.000 0.968 123 T CB 1.608 70.512 68.868 0.060 0.000 1.135 123 T HN -0.187 nan 8.240 nan 0.000 0.562 124 S N 0.183 115.886 115.700 0.005 0.000 2.368 124 S HA 0.086 4.552 4.470 -0.007 0.000 0.224 124 S C 2.217 176.837 174.600 0.034 0.000 1.029 124 S CA 1.134 59.345 58.200 0.019 0.000 0.988 124 S CB -0.915 62.298 63.200 0.022 0.000 0.838 124 S HN 0.939 nan 8.310 nan 0.000 0.462 125 G N 0.423 109.257 108.800 0.055 0.000 2.494 125 G HA2 0.000 3.956 3.960 -0.007 0.000 0.216 125 G HA3 0.000 3.956 3.960 -0.007 0.000 0.216 125 G C 0.427 175.341 174.900 0.023 0.000 1.140 125 G CA 0.409 45.542 45.100 0.055 0.000 0.801 125 G HN 0.289 nan 8.290 nan 0.000 0.536 126 K N -0.740 119.671 120.400 0.018 0.000 3.512 126 K HA -0.199 4.117 4.320 -0.007 0.000 0.309 126 K C 1.001 177.568 176.600 -0.055 0.000 1.350 126 K CA 1.548 57.831 56.287 -0.007 0.000 0.960 126 K CB -1.559 30.937 32.500 -0.006 0.000 1.290 126 K HN 0.625 nan 8.250 nan 0.000 0.454 127 E N 0.043 120.175 120.200 -0.112 0.000 2.256 127 E HA 0.020 4.366 4.350 -0.007 0.000 0.198 127 E C 0.129 176.476 176.600 -0.423 0.000 0.908 127 E CA 0.029 56.247 56.400 -0.304 0.000 0.915 127 E CB 0.503 29.939 29.700 -0.440 0.000 0.890 127 E HN 0.391 nan 8.360 nan 0.000 0.484 128 H N 0.897 119.964 119.070 -0.005 0.000 2.573 128 H HA 0.345 4.896 4.556 -0.007 0.000 0.351 128 H C -2.166 173.129 175.328 -0.054 0.000 1.163 128 H CA -2.217 53.801 56.048 -0.051 0.000 1.205 128 H CB 1.371 31.102 29.762 -0.051 0.000 1.605 128 H HN 0.186 nan 8.280 nan 0.000 0.525 129 P HA 0.167 nan 4.420 nan 0.000 0.293 129 P C -1.121 176.186 177.300 0.012 0.000 1.304 129 P CA -0.226 62.832 63.100 -0.071 0.000 0.767 129 P CB 1.478 32.979 31.700 -0.331 0.000 1.247 130 Y N -0.961 119.399 120.300 0.100 0.000 2.521 130 Y HA 0.542 5.083 4.550 -0.016 0.000 0.332 130 Y C -1.782 174.318 175.900 0.332 0.000 1.121 130 Y CA -1.028 57.199 58.100 0.212 0.000 1.037 130 Y CB 1.439 39.996 38.460 0.162 0.000 1.330 130 Y HN 0.301 nan 8.280 nan 0.000 0.452 131 L N 7.215 128.582 121.223 0.241 0.000 2.401 131 L HA 0.857 5.193 4.340 -0.007 0.000 0.266 131 L C -1.982 174.876 176.870 -0.020 0.000 0.991 131 L CA -0.783 53.985 54.840 -0.119 0.000 0.818 131 L CB 1.637 43.312 42.059 -0.641 0.000 1.321 131 L HN 0.488 nan 8.230 nan 0.000 0.413 132 F N 1.482 121.396 119.950 -0.061 0.000 2.631 132 F HA 0.895 5.418 4.527 -0.007 0.000 0.308 132 F C -0.654 175.188 175.800 0.069 0.000 1.097 132 F CA -0.492 57.540 58.000 0.053 0.000 0.952 132 F CB 1.160 40.301 39.000 0.235 0.000 1.307 132 F HN 0.615 nan 8.300 nan 0.000 0.450 133 S N 1.768 117.684 115.700 0.361 0.000 2.681 133 S HA 0.723 5.189 4.470 -0.007 0.000 0.299 133 S C -1.046 173.822 174.600 0.447 0.000 1.113 133 S CA -0.584 57.744 58.200 0.214 0.000 1.013 133 S CB 1.925 65.168 63.200 0.072 0.000 1.076 133 S HN 0.921 nan 8.310 nan 0.000 0.534 134 Q N 0.430 120.393 119.800 0.273 0.000 2.709 134 Q HA 0.310 4.646 4.340 -0.007 0.000 0.232 134 Q C -0.676 175.405 176.000 0.134 0.000 0.856 134 Q CA -0.422 55.529 55.803 0.247 0.000 0.788 134 Q CB 0.902 29.824 28.738 0.308 0.000 1.386 134 Q HN 0.923 nan 8.270 nan 0.000 0.453 135 C N 1.235 120.594 119.300 0.099 0.000 2.533 135 C HA 0.138 4.594 4.460 -0.007 0.000 0.272 135 C C 1.296 176.357 174.990 0.118 0.000 1.371 135 C CA 0.121 59.217 59.018 0.129 0.000 1.758 135 C CB -0.087 27.699 27.740 0.076 0.000 1.972 135 C HN 0.620 nan 8.230 nan 0.000 0.522 136 Q N 0.385 120.212 119.800 0.044 0.000 2.313 136 Q HA 0.349 4.685 4.340 -0.007 0.000 0.266 136 Q C 0.827 176.653 176.000 -0.289 0.000 0.989 136 Q CA 0.128 55.816 55.803 -0.191 0.000 0.890 136 Q CB 0.979 29.572 28.738 -0.242 0.000 1.200 136 Q HN 0.512 nan 8.270 nan 0.000 0.396 137 A N 4.757 127.217 122.820 -0.601 0.000 1.901 137 A HA 0.053 4.369 4.320 -0.007 0.000 0.210 137 A C 1.161 178.386 177.584 -0.598 0.000 1.208 137 A CA 0.744 52.091 52.037 -1.150 0.000 0.644 137 A CB 0.067 17.850 19.000 -2.028 0.000 0.863 137 A HN 0.822 nan 8.150 nan 0.000 0.454 138 I N -4.998 115.239 120.570 -0.554 0.000 3.061 138 I HA 0.445 4.610 4.170 -0.007 0.000 0.341 138 I C 0.171 176.060 176.117 -0.379 0.000 1.457 138 I CA -0.325 60.790 61.300 -0.309 0.000 0.921 138 I CB 0.213 38.086 38.000 -0.212 0.000 1.845 138 I HN 0.099 nan 8.210 nan 0.000 0.535 139 H N -0.319 118.726 119.070 -0.042 0.000 2.705 139 H HA 0.167 4.715 4.556 -0.015 0.000 0.269 139 H C 1.881 177.198 175.328 -0.019 0.000 0.998 139 H CA 0.180 56.214 56.048 -0.023 0.000 1.193 139 H CB 0.612 30.363 29.762 -0.019 0.000 1.485 139 H HN 0.682 nan 8.280 nan 0.000 0.521 140 C N 2.275 121.616 119.300 0.068 0.000 2.413 140 C HA -0.150 4.305 4.460 -0.007 0.000 0.277 140 C C 2.987 177.957 174.990 -0.032 0.000 1.265 140 C CA 1.275 60.299 59.018 0.009 0.000 1.752 140 C CB -0.712 27.025 27.740 -0.004 0.000 1.998 140 C HN 0.634 nan 8.230 nan 0.000 0.489 141 R N 0.952 121.437 120.500 -0.025 0.000 2.241 141 R HA 0.009 4.345 4.340 -0.007 0.000 0.224 141 R C 1.773 178.049 176.300 -0.041 0.000 1.101 141 R CA 1.606 57.675 56.100 -0.052 0.000 0.995 141 R CB -0.584 29.693 30.300 -0.037 0.000 0.870 141 R HN 0.491 nan 8.270 nan 0.000 0.463 142 A N 0.699 123.524 122.820 0.008 0.000 2.251 142 A HA 0.217 4.533 4.320 -0.007 0.000 0.209 142 A C 1.737 179.333 177.584 0.020 0.000 1.187 142 A CA 0.228 52.286 52.037 0.034 0.000 0.823 142 A CB -0.046 19.012 19.000 0.097 0.000 0.846 142 A HN 0.345 nan 8.150 nan 0.000 0.486 143 I N -1.328 119.228 120.570 -0.025 0.000 3.565 143 I HA 0.216 4.382 4.170 -0.007 0.000 0.287 143 I C -0.080 175.943 176.117 -0.155 0.000 1.193 143 I CA 0.298 61.587 61.300 -0.019 0.000 1.402 143 I CB 0.551 38.528 38.000 -0.038 0.000 1.284 143 I HN 0.353 nan 8.210 nan 0.000 0.454 144 L N -2.708 118.321 121.223 -0.324 0.000 2.540 144 L HA 0.672 5.008 4.340 -0.007 0.000 0.256 144 L C -3.189 173.399 176.870 -0.470 0.000 1.001 144 L CA -1.963 52.448 54.840 -0.716 0.000 0.843 144 L CB 0.839 42.508 42.059 -0.650 0.000 1.436 144 L HN -0.290 nan 8.230 nan 0.000 0.410 145 P HA 0.420 nan 4.420 nan 0.000 0.276 145 P C -0.921 176.254 177.300 -0.208 0.000 1.243 145 P CA -0.321 62.611 63.100 -0.280 0.000 0.768 145 P CB 0.692 32.242 31.700 -0.250 0.000 0.856 146 C N 0.784 120.002 119.300 -0.136 0.000 3.306 146 C HA 0.393 4.849 4.460 -0.007 0.000 0.335 146 C C -0.607 174.351 174.990 -0.053 0.000 1.382 146 C CA -0.955 58.006 59.018 -0.095 0.000 1.254 146 C CB 0.836 28.514 27.740 -0.104 0.000 1.555 146 C HN 0.448 nan 8.230 nan 0.000 0.463 147 Q N 1.228 121.009 119.800 -0.032 0.000 2.431 147 Q HA 0.161 4.497 4.340 -0.007 0.000 0.234 147 Q C -0.554 175.452 176.000 0.010 0.000 1.203 147 Q CA 0.402 56.200 55.803 -0.009 0.000 0.902 147 Q CB 0.196 28.931 28.738 -0.004 0.000 1.455 147 Q HN 0.622 nan 8.270 nan 0.000 0.515 148 D N 2.436 122.849 120.400 0.023 0.000 2.619 148 D HA 0.044 4.680 4.640 -0.007 0.000 0.224 148 D C -0.958 175.418 176.300 0.127 0.000 1.133 148 D CA 0.223 54.261 54.000 0.065 0.000 1.017 148 D CB 0.165 40.991 40.800 0.043 0.000 1.077 148 D HN 0.290 nan 8.370 nan 0.000 0.503 149 T N 0.864 115.483 114.554 0.108 0.000 2.993 149 T HA 0.375 4.721 4.350 -0.007 0.000 0.312 149 T C -2.400 172.323 174.700 0.038 0.000 1.115 149 T CA -1.617 60.530 62.100 0.078 0.000 1.027 149 T CB 2.024 70.908 68.868 0.026 0.000 1.116 149 T HN -0.088 nan 8.240 nan 0.000 0.464 150 P HA 0.054 nan 4.420 nan 0.000 0.242 150 P C 1.189 178.442 177.300 -0.078 0.000 1.197 150 P CA 0.321 63.396 63.100 -0.041 0.000 0.765 150 P CB -0.032 31.508 31.700 -0.267 0.000 0.936 151 S N -1.560 114.089 115.700 -0.085 0.000 2.561 151 S HA 0.055 4.521 4.470 -0.007 0.000 0.225 151 S C 0.776 175.357 174.600 -0.030 0.000 0.977 151 S CA 0.000 58.163 58.200 -0.063 0.000 0.926 151 S CB -0.713 62.455 63.200 -0.054 0.000 0.769 151 S HN -0.072 nan 8.310 nan 0.000 0.533 152 V N 1.679 121.583 119.914 -0.017 0.000 2.495 152 V HA 0.494 4.610 4.120 -0.007 0.000 0.298 152 V C -0.442 175.651 176.094 -0.001 0.000 1.031 152 V CA -0.794 61.503 62.300 -0.005 0.000 0.871 152 V CB 1.858 33.681 31.823 0.000 0.000 0.988 152 V HN 0.247 nan 8.190 nan 0.000 0.432 153 K N 5.316 125.720 120.400 0.007 0.000 2.324 153 K HA 0.836 5.152 4.320 -0.007 0.000 0.253 153 K C -1.277 175.340 176.600 0.028 0.000 0.932 153 K CA -0.668 55.630 56.287 0.018 0.000 0.799 153 K CB 2.441 34.961 32.500 0.035 0.000 1.154 153 K HN 0.647 nan 8.250 nan 0.000 0.425 154 L N -1.300 119.946 121.223 0.040 0.000 2.393 154 L HA 0.626 4.961 4.340 -0.007 0.000 0.260 154 L C 0.014 176.938 176.870 0.091 0.000 1.002 154 L CA -0.953 53.921 54.840 0.057 0.000 0.818 154 L CB 1.787 43.866 42.059 0.034 0.000 1.369 154 L HN 0.601 nan 8.230 nan 0.000 0.412 155 T N -1.139 113.488 114.554 0.121 0.000 2.816 155 T HA 0.647 4.992 4.350 -0.007 0.000 0.282 155 T C -0.595 174.129 174.700 0.039 0.000 0.993 155 T CA -0.223 61.965 62.100 0.147 0.000 0.994 155 T CB 1.093 70.097 68.868 0.226 0.000 1.025 155 T HN 0.900 nan 8.240 nan 0.000 0.529 156 Y N -1.537 118.687 120.300 -0.127 0.000 2.581 156 Y HA 0.684 5.223 4.550 -0.020 0.000 0.337 156 Y C -0.902 174.987 175.900 -0.019 0.000 1.108 156 Y CA -1.134 56.759 58.100 -0.344 0.000 1.033 156 Y CB 1.127 39.456 38.460 -0.218 0.000 1.318 156 Y HN 1.034 nan 8.280 nan 0.000 0.459 157 T N 0.448 115.137 114.554 0.225 0.000 2.906 157 T HA 0.980 5.326 4.350 -0.007 0.000 0.295 157 T C -0.846 174.091 174.700 0.395 0.000 1.061 157 T CA -0.354 61.964 62.100 0.363 0.000 1.000 157 T CB 1.698 70.879 68.868 0.521 0.000 1.103 157 T HN 1.639 nan 8.240 nan 0.000 0.486 158 A N 1.434 124.465 122.820 0.351 0.000 2.574 158 A HA 0.765 5.081 4.320 -0.007 0.000 0.297 158 A C -1.326 176.419 177.584 0.268 0.000 1.062 158 A CA -0.991 51.179 52.037 0.223 0.000 0.686 158 A CB 1.503 20.699 19.000 0.328 0.000 1.285 158 A HN 0.856 nan 8.150 nan 0.000 0.403 159 E N 0.641 120.929 120.200 0.146 0.000 2.241 159 E HA 0.538 4.884 4.350 -0.007 0.000 0.263 159 E C -1.521 175.172 176.600 0.154 0.000 0.882 159 E CA -0.721 55.771 56.400 0.155 0.000 0.769 159 E CB 2.468 32.244 29.700 0.127 0.000 1.185 159 E HN 0.336 nan 8.360 nan 0.000 0.415 160 V N 2.192 122.240 119.914 0.223 0.000 2.443 160 V HA 0.256 4.372 4.120 -0.007 0.000 0.293 160 V C -0.214 176.000 176.094 0.200 0.000 1.021 160 V CA -0.740 61.688 62.300 0.214 0.000 0.848 160 V CB 1.700 33.698 31.823 0.292 0.000 0.998 160 V HN 0.629 nan 8.190 nan 0.000 0.424 161 S N 4.924 120.700 115.700 0.128 0.000 2.475 161 S HA 0.724 5.190 4.470 -0.007 0.000 0.281 161 S C -0.440 174.247 174.600 0.145 0.000 1.198 161 S CA -0.379 57.890 58.200 0.115 0.000 1.063 161 S CB 0.885 64.125 63.200 0.066 0.000 0.972 161 S HN 1.099 nan 8.310 nan 0.000 0.486 162 V N 2.506 122.534 119.914 0.189 0.000 3.040 162 V HA 0.762 4.878 4.120 -0.007 0.000 0.312 162 V C -3.017 173.196 176.094 0.198 0.000 1.115 162 V CA -2.981 59.453 62.300 0.224 0.000 0.998 162 V CB 1.097 33.082 31.823 0.270 0.000 1.042 162 V HN 0.618 nan 8.190 nan 0.000 0.433 163 P HA 0.049 nan 4.420 nan 0.000 0.263 163 P C 0.522 177.892 177.300 0.118 0.000 1.175 163 P CA 0.322 63.513 63.100 0.152 0.000 0.761 163 P CB 0.290 32.080 31.700 0.150 0.000 0.794 164 K N 3.948 124.398 120.400 0.083 0.000 2.280 164 K HA -0.158 4.158 4.320 -0.007 0.000 0.202 164 K C 1.041 177.675 176.600 0.057 0.000 1.047 164 K CA 1.211 57.539 56.287 0.068 0.000 0.942 164 K CB -0.236 32.287 32.500 0.038 0.000 0.739 164 K HN 0.402 nan 8.250 nan 0.000 0.457 165 E N 1.450 121.660 120.200 0.016 0.000 2.481 165 E HA 0.013 4.358 4.350 -0.007 0.000 0.195 165 E C 0.588 177.102 176.600 -0.143 0.000 1.047 165 E CA 0.181 56.543 56.400 -0.063 0.000 0.867 165 E CB -0.139 29.501 29.700 -0.100 0.000 0.858 165 E HN 0.382 nan 8.360 nan 0.000 0.513 166 L N 0.554 121.746 121.223 -0.051 0.000 2.331 166 L HA 0.510 4.845 4.340 -0.007 0.000 0.268 166 L C -0.180 176.717 176.870 0.045 0.000 1.015 166 L CA -1.330 53.472 54.840 -0.062 0.000 0.807 166 L CB 1.870 43.898 42.059 -0.053 0.000 1.293 166 L HN -0.230 nan 8.230 nan 0.000 0.451 167 V N 0.416 120.277 119.914 -0.089 0.000 2.604 167 V HA 0.642 4.758 4.120 -0.007 0.000 0.305 167 V C -0.039 175.759 176.094 -0.493 0.000 1.043 167 V CA -0.631 61.475 62.300 -0.322 0.000 0.888 167 V CB 1.686 33.393 31.823 -0.193 0.000 0.995 167 V HN 0.841 nan 8.190 nan 0.000 0.429 168 A N 5.770 128.054 122.820 -0.893 0.000 2.305 168 A HA 0.923 5.239 4.320 -0.007 0.000 0.322 168 A C -0.822 176.534 177.584 -0.380 0.000 1.187 168 A CA -0.404 51.351 52.037 -0.469 0.000 0.825 168 A CB 0.610 19.544 19.000 -0.110 0.000 1.164 168 A HN 0.786 nan 8.150 nan 0.000 0.498 169 L N 1.791 122.769 121.223 -0.408 0.000 2.333 169 L HA 0.719 5.055 4.340 -0.007 0.000 0.263 169 L C -0.142 176.343 176.870 -0.641 0.000 1.014 169 L CA -0.451 54.102 54.840 -0.480 0.000 0.820 169 L CB 2.190 43.895 42.059 -0.591 0.000 1.352 169 L HN 0.735 nan 8.230 nan 0.000 0.421 170 M N -0.166 118.971 119.600 -0.772 0.000 2.779 170 M HA 0.292 4.768 4.480 -0.007 0.000 0.277 170 M C -0.342 175.826 176.300 -0.220 0.000 1.284 170 M CA -0.692 54.275 55.300 -0.556 0.000 0.801 170 M CB 2.445 34.529 32.600 -0.861 0.000 1.712 170 M HN 0.548 nan 8.290 nan 0.000 0.453 171 S N 0.385 116.046 115.700 -0.066 0.000 4.183 171 S HA 0.683 5.149 4.470 -0.007 0.000 0.195 171 S C -0.384 174.225 174.600 0.015 0.000 1.421 171 S CA -0.333 57.852 58.200 -0.025 0.000 0.920 171 S CB -0.883 62.281 63.200 -0.059 0.000 1.525 171 S HN 0.743 nan 8.310 nan 0.000 0.447 172 A N 2.030 124.839 122.820 -0.017 0.000 2.515 172 A HA 0.598 4.914 4.320 -0.007 0.000 0.292 172 A C -1.093 176.544 177.584 0.089 0.000 1.065 172 A CA -0.936 51.082 52.037 -0.032 0.000 0.641 172 A CB 0.448 19.353 19.000 -0.158 0.000 1.306 172 A HN 0.384 nan 8.150 nan 0.000 0.441 173 I N 1.361 121.989 120.570 0.096 0.000 2.441 173 I HA 0.239 4.405 4.170 -0.007 0.000 0.287 173 I C 0.863 177.093 176.117 0.188 0.000 1.049 173 I CA -0.021 61.360 61.300 0.135 0.000 1.381 173 I CB 0.645 38.701 38.000 0.093 0.000 1.409 173 I HN 0.650 nan 8.210 nan 0.000 0.523 174 R N 3.720 124.333 120.500 0.189 0.000 2.484 174 R HA -0.001 4.335 4.340 -0.007 0.000 0.293 174 R C -0.148 176.151 176.300 -0.002 0.000 1.023 174 R CA 0.140 56.301 56.100 0.102 0.000 1.037 174 R CB 0.303 30.678 30.300 0.126 0.000 0.951 174 R HN 0.459 nan 8.270 nan 0.000 0.418 175 D N 1.804 122.126 120.400 -0.131 0.000 2.788 175 D HA 0.222 4.858 4.640 -0.007 0.000 0.289 175 D C -0.029 176.210 176.300 -0.101 0.000 1.340 175 D CA 0.446 54.400 54.000 -0.078 0.000 0.831 175 D CB 0.383 41.154 40.800 -0.048 0.000 1.103 175 D HN 0.766 nan 8.370 nan 0.000 0.476 176 G N 0.877 109.616 108.800 -0.101 0.000 2.603 176 G HA2 0.059 4.014 3.960 -0.007 0.000 0.686 176 G HA3 0.059 4.014 3.960 -0.007 0.000 0.686 176 G C -0.933 173.883 174.900 -0.141 0.000 1.286 176 G CA -0.432 44.618 45.100 -0.084 0.000 0.871 176 G HN 0.371 nan 8.290 nan 0.000 0.568 177 E N -1.662 118.441 120.200 -0.161 0.000 2.356 177 E HA 0.812 5.158 4.350 -0.007 0.000 0.275 177 E C -0.342 176.112 176.600 -0.243 0.000 0.904 177 E CA -0.415 55.788 56.400 -0.329 0.000 0.757 177 E CB 2.382 31.783 29.700 -0.498 0.000 1.232 177 E HN 1.417 nan 8.360 nan 0.000 0.442 178 T N -1.152 113.245 114.554 -0.262 0.000 2.843 178 T HA 0.556 4.902 4.350 -0.007 0.000 0.302 178 T C -2.921 171.686 174.700 -0.154 0.000 1.232 178 T CA -2.251 59.753 62.100 -0.161 0.000 1.009 178 T CB 1.275 70.083 68.868 -0.100 0.000 1.254 178 T HN 0.248 nan 8.240 nan 0.000 0.504 179 P HA 0.217 nan 4.420 nan 0.000 0.269 179 P C -0.670 176.599 177.300 -0.051 0.000 1.209 179 P CA -0.106 62.955 63.100 -0.066 0.000 0.776 179 P CB 0.272 31.948 31.700 -0.039 0.000 0.876 180 D N 3.500 123.881 120.400 -0.033 0.000 2.338 180 D HA 0.069 4.705 4.640 -0.007 0.000 0.255 180 D C -1.529 174.767 176.300 -0.007 0.000 1.237 180 D CA -1.911 52.081 54.000 -0.014 0.000 0.883 180 D CB 0.467 41.269 40.800 0.003 0.000 1.087 180 D HN 0.123 nan 8.370 nan 0.000 0.485 181 P HA -0.051 nan 4.420 nan 0.000 0.228 181 P C 0.402 177.702 177.300 0.001 0.000 1.151 181 P CA 0.870 63.968 63.100 -0.004 0.000 0.770 181 P CB 0.348 32.047 31.700 -0.003 0.000 0.786 182 E N -1.473 118.729 120.200 0.004 0.000 2.476 182 E HA 0.048 4.394 4.350 -0.007 0.000 0.199 182 E C 0.000 176.605 176.600 0.008 0.000 1.021 182 E CA 0.163 56.567 56.400 0.006 0.000 0.907 182 E CB 0.331 30.035 29.700 0.007 0.000 0.974 182 E HN 0.068 nan 8.360 nan 0.000 0.489 183 D N -0.408 119.998 120.400 0.010 0.000 2.296 183 D HA 0.075 4.711 4.640 -0.007 0.000 0.224 183 D C -2.504 173.806 176.300 0.016 0.000 1.324 183 D CA -1.471 52.538 54.000 0.015 0.000 0.940 183 D CB 1.283 42.096 40.800 0.021 0.000 1.492 183 D HN -0.252 nan 8.370 nan 0.000 0.531 184 P HA -0.030 nan 4.420 nan 0.000 0.234 184 P C 1.079 178.389 177.300 0.017 0.000 1.167 184 P CA 0.662 63.769 63.100 0.011 0.000 0.763 184 P CB 0.222 31.928 31.700 0.009 0.000 0.835 185 S N -1.983 113.733 115.700 0.026 0.000 2.603 185 S HA 0.144 4.609 4.470 -0.007 0.000 0.220 185 S C 0.772 175.400 174.600 0.046 0.000 0.967 185 S CA -0.181 58.041 58.200 0.036 0.000 0.920 185 S CB -0.355 62.870 63.200 0.042 0.000 0.773 185 S HN 0.041 nan 8.310 nan 0.000 0.529 186 R N 0.161 120.684 120.500 0.037 0.000 2.854 186 R HA 0.627 4.963 4.340 -0.007 0.000 0.271 186 R C -1.045 175.264 176.300 0.015 0.000 0.994 186 R CA -0.776 55.352 56.100 0.047 0.000 0.945 186 R CB 1.598 31.931 30.300 0.055 0.000 1.194 186 R HN 0.106 nan 8.270 nan 0.000 0.476 187 K N 1.284 121.694 120.400 0.017 0.000 2.267 187 K HA 0.527 4.843 4.320 -0.007 0.000 0.246 187 K C -0.771 175.781 176.600 -0.080 0.000 0.954 187 K CA -0.628 55.607 56.287 -0.086 0.000 0.824 187 K CB 1.958 34.348 32.500 -0.183 0.000 1.167 187 K HN 0.366 nan 8.250 nan 0.000 0.431 188 I N 2.976 123.443 120.570 -0.172 0.000 2.362 188 I HA 0.273 4.439 4.170 -0.007 0.000 0.289 188 I C -1.023 174.952 176.117 -0.237 0.000 0.994 188 I CA -0.744 60.500 61.300 -0.093 0.000 1.158 188 I CB 0.756 38.727 38.000 -0.048 0.000 1.315 188 I HN 0.445 nan 8.210 nan 0.000 0.451 189 Y N 5.416 125.695 120.300 -0.035 0.000 2.361 189 Y HA 0.507 5.056 4.550 -0.001 0.000 0.332 189 Y C 0.062 175.733 175.900 -0.381 0.000 1.101 189 Y CA -0.540 57.434 58.100 -0.210 0.000 1.137 189 Y CB 1.568 39.954 38.460 -0.124 0.000 1.207 189 Y HN 0.378 nan 8.280 nan 0.000 0.463 190 K N 2.554 122.645 120.400 -0.515 0.000 2.328 190 K HA 0.710 5.026 4.320 -0.007 0.000 0.246 190 K C -1.785 174.330 176.600 -0.808 0.000 0.955 190 K CA -0.766 55.267 56.287 -0.423 0.000 0.817 190 K CB 1.874 34.283 32.500 -0.152 0.000 1.208 190 K HN 0.415 nan 8.250 nan 0.000 0.432 191 F N 1.192 121.197 119.950 0.093 0.000 2.619 191 F HA 0.540 5.071 4.527 0.007 0.000 0.308 191 F C -0.762 175.036 175.800 -0.003 0.000 1.097 191 F CA -0.926 57.099 58.000 0.042 0.000 0.953 191 F CB 1.531 40.566 39.000 0.057 0.000 1.287 191 F HN 0.310 nan 8.300 nan 0.000 0.446 192 I N 2.235 122.864 120.570 0.099 0.000 2.571 192 I HA 0.487 4.653 4.170 -0.007 0.000 0.289 192 I C -1.650 174.377 176.117 -0.150 0.000 1.115 192 I CA -0.479 60.807 61.300 -0.023 0.000 1.045 192 I CB 1.693 39.706 38.000 0.022 0.000 1.238 192 I HN 0.634 nan 8.210 nan 0.000 0.424 193 Q N 7.101 126.690 119.800 -0.351 0.000 2.413 193 Q HA 0.326 4.662 4.340 -0.007 0.000 0.258 193 Q C -0.006 175.922 176.000 -0.120 0.000 1.037 193 Q CA -0.457 55.160 55.803 -0.310 0.000 0.764 193 Q CB 1.279 29.622 28.738 -0.658 0.000 1.217 193 Q HN 0.723 nan 8.270 nan 0.000 0.490 194 K N 1.761 122.127 120.400 -0.057 0.000 2.379 194 K HA 0.158 4.474 4.320 -0.007 0.000 0.194 194 K C -0.306 176.241 176.600 -0.088 0.000 1.031 194 K CA 0.125 56.381 56.287 -0.051 0.000 1.037 194 K CB 0.520 32.982 32.500 -0.064 0.000 0.824 194 K HN 0.313 nan 8.250 nan 0.000 0.516 195 V N 3.900 123.760 119.914 -0.090 0.000 2.407 195 V HA 0.243 4.359 4.120 -0.007 0.000 0.278 195 V C -2.419 173.676 176.094 0.002 0.000 1.037 195 V CA -2.338 59.861 62.300 -0.169 0.000 0.900 195 V CB 1.136 32.656 31.823 -0.504 0.000 0.983 195 V HN 0.118 nan 8.190 nan 0.000 0.459 196 P HA 0.284 nan 4.420 nan 0.000 0.267 196 P C -0.611 176.775 177.300 0.144 0.000 1.205 196 P CA 0.257 63.395 63.100 0.064 0.000 0.765 196 P CB 0.310 32.025 31.700 0.025 0.000 0.828 197 I N 0.722 121.367 120.570 0.125 0.000 2.828 197 I HA 0.696 4.862 4.170 -0.007 0.000 0.302 197 I C -2.777 173.326 176.117 -0.023 0.000 1.101 197 I CA -3.461 57.888 61.300 0.081 0.000 1.031 197 I CB 2.600 40.652 38.000 0.086 0.000 1.231 197 I HN 0.068 nan 8.210 nan 0.000 0.427 198 P HA 0.042 nan 4.420 nan 0.000 0.272 198 P C 0.831 178.007 177.300 -0.206 0.000 1.223 198 P CA -0.315 62.691 63.100 -0.156 0.000 0.784 198 P CB 1.072 32.638 31.700 -0.223 0.000 0.923 199 C N 0.728 119.981 119.300 -0.077 0.000 2.437 199 C HA -0.098 4.358 4.460 -0.007 0.000 0.283 199 C C 2.561 177.526 174.990 -0.042 0.000 1.424 199 C CA 0.284 59.256 59.018 -0.078 0.000 1.782 199 C CB -2.594 25.121 27.740 -0.042 0.000 1.833 199 C HN 0.631 nan 8.230 nan 0.000 0.532 200 Y N 0.690 121.021 120.300 0.053 0.000 2.574 200 Y HA 0.260 4.773 4.550 -0.062 0.000 0.294 200 Y C 1.777 177.670 175.900 -0.013 0.000 1.142 200 Y CA 0.518 58.657 58.100 0.064 0.000 1.314 200 Y CB -0.875 37.719 38.460 0.223 0.000 0.991 200 Y HN 0.277 nan 8.280 nan 0.000 0.555 201 L N 0.775 121.784 121.223 -0.358 0.000 2.607 201 L HA 0.241 4.577 4.340 -0.007 0.000 0.228 201 L C 0.295 177.043 176.870 -0.203 0.000 1.123 201 L CA -0.160 54.494 54.840 -0.311 0.000 0.890 201 L CB 0.002 41.801 42.059 -0.432 0.000 1.103 201 L HN 0.154 nan 8.230 nan 0.000 0.468 202 I N 0.946 121.395 120.570 -0.203 0.000 2.556 202 I HA 0.201 4.367 4.170 -0.007 0.000 0.284 202 I C 0.434 176.419 176.117 -0.220 0.000 1.114 202 I CA 0.173 61.306 61.300 -0.279 0.000 1.418 202 I CB 0.812 38.554 38.000 -0.429 0.000 1.394 202 I HN 0.030 nan 8.210 nan 0.000 0.552 203 A N 6.876 129.570 122.820 -0.211 0.000 2.572 203 A HA 0.891 5.207 4.320 -0.007 0.000 0.295 203 A C -1.642 175.881 177.584 -0.101 0.000 1.072 203 A CA -0.501 51.429 52.037 -0.179 0.000 0.691 203 A CB 1.892 20.642 19.000 -0.418 0.000 1.291 203 A HN 0.550 nan 8.150 nan 0.000 0.404 204 L N 1.282 122.510 121.223 0.008 0.000 2.493 204 L HA 0.786 5.122 4.340 -0.007 0.000 0.265 204 L C -1.567 175.321 176.870 0.032 0.000 0.954 204 L CA -0.495 54.306 54.840 -0.064 0.000 0.844 204 L CB 1.883 43.865 42.059 -0.127 0.000 1.302 204 L HN 1.067 nan 8.230 nan 0.000 0.405 205 V N 5.774 125.631 119.914 -0.096 0.000 2.735 205 V HA 0.873 4.989 4.120 -0.007 0.000 0.310 205 V C -1.499 174.414 176.094 -0.301 0.000 1.061 205 V CA -0.336 61.846 62.300 -0.197 0.000 0.913 205 V CB 2.332 33.949 31.823 -0.343 0.000 1.005 205 V HN 0.595 nan 8.190 nan 0.000 0.428 206 V N 6.078 125.793 119.914 -0.332 0.000 2.525 206 V HA 1.007 5.123 4.120 -0.007 0.000 0.299 206 V C 0.379 176.254 176.094 -0.364 0.000 1.034 206 V CA 0.477 62.631 62.300 -0.242 0.000 0.863 206 V CB 1.000 32.825 31.823 0.004 0.000 0.999 206 V HN 1.332 nan 8.190 nan 0.000 0.423 207 G N 2.785 111.360 108.800 -0.376 0.000 2.489 207 G HA2 0.608 4.564 3.960 -0.007 0.000 0.305 207 G HA3 0.608 4.564 3.960 -0.007 0.000 0.305 207 G C -0.903 173.907 174.900 -0.150 0.000 1.311 207 G CA -0.090 44.808 45.100 -0.337 0.000 0.813 207 G HN 1.036 nan 8.290 nan 0.000 0.480 208 A N 0.437 123.247 122.820 -0.016 0.000 2.990 208 A HA 0.613 4.929 4.320 -0.007 0.000 0.282 208 A C 0.085 177.728 177.584 0.097 0.000 1.688 208 A CA 0.039 52.082 52.037 0.010 0.000 1.391 208 A CB -1.055 17.997 19.000 0.087 0.000 1.112 208 A HN 0.499 nan 8.150 nan 0.000 0.588 209 L N 1.975 123.253 121.223 0.091 0.000 2.309 209 L HA 0.473 4.809 4.340 -0.007 0.000 0.282 209 L C 0.141 177.166 176.870 0.259 0.000 1.036 209 L CA -0.458 54.502 54.840 0.200 0.000 0.806 209 L CB 1.445 43.626 42.059 0.203 0.000 1.220 209 L HN 0.550 nan 8.230 nan 0.000 0.429 210 E N 1.593 121.918 120.200 0.208 0.000 2.320 210 E HA 0.623 4.968 4.350 -0.007 0.000 0.264 210 E C -1.060 175.456 176.600 -0.140 0.000 0.923 210 E CA -0.600 55.839 56.400 0.065 0.000 0.796 210 E CB 2.422 32.134 29.700 0.021 0.000 1.262 210 E HN 0.575 nan 8.360 nan 0.000 0.428 211 S N 0.517 115.954 115.700 -0.439 0.000 2.570 211 S HA 0.744 5.210 4.470 -0.007 0.000 0.286 211 S C -0.604 173.740 174.600 -0.425 0.000 1.099 211 S CA -1.003 56.727 58.200 -0.784 0.000 0.913 211 S CB 2.638 64.777 63.200 -1.769 0.000 1.085 211 S HN 0.533 nan 8.310 nan 0.000 0.480 212 R N 0.901 121.189 120.500 -0.354 0.000 2.574 212 R HA 0.394 4.730 4.340 -0.007 0.000 0.288 212 R C -1.164 175.045 176.300 -0.152 0.000 1.004 212 R CA -0.437 55.549 56.100 -0.191 0.000 0.895 212 R CB 1.783 32.024 30.300 -0.098 0.000 1.191 212 R HN 0.864 nan 8.270 nan 0.000 0.444 213 Q N 4.136 123.876 119.800 -0.099 0.000 2.313 213 Q HA 0.194 4.530 4.340 -0.007 0.000 0.266 213 Q C 0.455 176.451 176.000 -0.007 0.000 0.989 213 Q CA 0.176 55.951 55.803 -0.046 0.000 0.890 213 Q CB 0.783 29.507 28.738 -0.024 0.000 1.200 213 Q HN 0.767 nan 8.270 nan 0.000 0.396 214 I N 0.158 120.741 120.570 0.022 0.000 4.338 214 I HA 0.598 4.764 4.170 -0.007 0.000 0.329 214 I C 0.330 176.479 176.117 0.055 0.000 1.378 214 I CA -0.245 61.083 61.300 0.046 0.000 1.170 214 I CB 1.041 39.085 38.000 0.073 0.000 1.206 214 I HN 0.531 nan 8.210 nan 0.000 0.432 215 G N 1.334 110.168 108.800 0.056 0.000 2.550 215 G HA2 0.399 4.355 3.960 -0.007 0.000 0.293 215 G HA3 0.399 4.355 3.960 -0.007 0.000 0.293 215 G C -2.738 172.196 174.900 0.056 0.000 1.402 215 G CA -0.416 44.717 45.100 0.055 0.000 0.784 215 G HN -0.238 nan 8.290 nan 0.000 0.482 216 P HA -0.017 nan 4.420 nan 0.000 0.225 216 P C 0.812 178.156 177.300 0.074 0.000 1.148 216 P CA 0.857 63.990 63.100 0.056 0.000 0.779 216 P CB 0.197 31.927 31.700 0.049 0.000 0.780 217 R N -2.260 118.292 120.500 0.087 0.000 2.615 217 R HA 0.365 4.701 4.340 -0.007 0.000 0.448 217 R C -0.752 175.637 176.300 0.149 0.000 1.009 217 R CA -0.328 55.843 56.100 0.119 0.000 1.111 217 R CB -0.217 30.157 30.300 0.122 0.000 1.461 217 R HN -0.212 nan 8.270 nan 0.000 0.587 218 T N 1.697 116.328 114.554 0.129 0.000 3.031 218 T HA 0.392 4.737 4.350 -0.007 0.000 0.305 218 T C -1.250 173.506 174.700 0.093 0.000 0.985 218 T CA -0.568 61.618 62.100 0.145 0.000 1.008 218 T CB 1.764 70.743 68.868 0.186 0.000 1.005 218 T HN -0.048 nan 8.240 nan 0.000 0.444 219 L N 3.107 124.380 121.223 0.083 0.000 2.334 219 L HA 0.649 4.985 4.340 -0.007 0.000 0.275 219 L C -0.059 176.794 176.870 -0.028 0.000 1.036 219 L CA -0.753 54.061 54.840 -0.043 0.000 0.807 219 L CB 1.634 43.598 42.059 -0.159 0.000 1.231 219 L HN 0.412 nan 8.230 nan 0.000 0.438 220 V N 1.589 121.444 119.914 -0.097 0.000 2.439 220 V HA 0.345 4.461 4.120 -0.007 0.000 0.282 220 V C -0.914 175.079 176.094 -0.169 0.000 1.039 220 V CA -0.622 61.672 62.300 -0.009 0.000 0.913 220 V CB 1.148 33.033 31.823 0.103 0.000 0.983 220 V HN 0.655 nan 8.190 nan 0.000 0.460 221 W N 3.412 124.714 121.300 0.004 0.000 2.529 221 W HA 0.723 5.378 4.660 -0.009 0.000 0.321 221 W C 0.300 176.810 176.519 -0.014 0.000 1.047 221 W CA -0.095 57.241 57.345 -0.015 0.000 1.216 221 W CB 1.994 31.418 29.460 -0.059 0.000 1.357 221 W HN 0.730 nan 8.180 nan 0.000 0.489 222 S N 0.046 115.881 115.700 0.224 0.000 2.683 222 S HA 0.389 4.855 4.470 -0.007 0.000 0.269 222 S C -0.915 173.784 174.600 0.166 0.000 1.165 222 S CA -1.318 56.982 58.200 0.167 0.000 0.840 222 S CB 1.174 64.441 63.200 0.111 0.000 1.169 222 S HN 0.474 nan 8.310 nan 0.000 0.490 223 E N 0.798 121.090 120.200 0.154 0.000 2.418 223 E HA 0.120 4.466 4.350 -0.007 0.000 0.261 223 E C 0.816 177.470 176.600 0.090 0.000 1.070 223 E CA -0.210 56.271 56.400 0.135 0.000 0.931 223 E CB 0.541 30.314 29.700 0.121 0.000 0.954 223 E HN 0.653 nan 8.360 nan 0.000 0.439 224 K N 1.985 122.433 120.400 0.081 0.000 2.074 224 K HA -0.217 4.099 4.320 -0.007 0.000 0.209 224 K C 1.570 178.194 176.600 0.040 0.000 1.048 224 K CA 1.805 58.124 56.287 0.054 0.000 0.926 224 K CB 0.122 32.653 32.500 0.053 0.000 0.713 224 K HN 0.440 nan 8.250 nan 0.000 0.444 225 E N 0.114 120.339 120.200 0.041 0.000 2.409 225 E HA -0.197 4.149 4.350 -0.007 0.000 0.198 225 E C 1.197 177.811 176.600 0.023 0.000 1.024 225 E CA 1.045 57.462 56.400 0.028 0.000 0.861 225 E CB -0.032 29.682 29.700 0.024 0.000 0.788 225 E HN 0.407 nan 8.360 nan 0.000 0.521 226 Q N -0.081 119.738 119.800 0.032 0.000 2.281 226 Q HA 0.182 4.518 4.340 -0.007 0.000 0.215 226 Q C 1.999 178.021 176.000 0.037 0.000 0.867 226 Q CA 0.063 55.886 55.803 0.033 0.000 0.940 226 Q CB 0.641 29.406 28.738 0.045 0.000 1.111 226 Q HN 0.079 nan 8.270 nan 0.000 0.513 227 V N 0.774 120.708 119.914 0.032 0.000 2.295 227 V HA -0.282 3.834 4.120 -0.007 0.000 0.246 227 V C 2.181 178.286 176.094 0.018 0.000 1.049 227 V CA 2.274 64.589 62.300 0.024 0.000 1.024 227 V CB -0.309 31.515 31.823 0.002 0.000 0.648 227 V HN 0.474 nan 8.190 nan 0.000 0.447 228 E N 0.332 120.537 120.200 0.009 0.000 2.051 228 E HA -0.306 4.040 4.350 -0.007 0.000 0.192 228 E C 2.308 178.913 176.600 0.010 0.000 0.991 228 E CA 1.793 58.197 56.400 0.006 0.000 0.799 228 E CB -0.106 29.590 29.700 -0.007 0.000 0.748 228 E HN 0.559 nan 8.360 nan 0.000 0.449 229 K N 0.135 120.530 120.400 -0.008 0.000 2.063 229 K HA -0.125 4.190 4.320 -0.007 0.000 0.208 229 K C 2.195 178.759 176.600 -0.059 0.000 1.048 229 K CA 1.832 58.104 56.287 -0.024 0.000 0.928 229 K CB -0.050 32.430 32.500 -0.032 0.000 0.713 229 K HN -0.011 nan 8.250 nan 0.000 0.442 230 S N 0.489 116.158 115.700 -0.051 0.000 2.368 230 S HA -0.126 4.340 4.470 -0.007 0.000 0.225 230 S C 2.050 176.617 174.600 -0.054 0.000 1.030 230 S CA 1.055 59.195 58.200 -0.099 0.000 0.999 230 S CB -0.329 62.972 63.200 0.168 0.000 0.844 230 S HN 0.530 nan 8.310 nan 0.000 0.459 231 A N 0.549 123.392 122.820 0.039 0.000 1.908 231 A HA -0.148 4.168 4.320 -0.007 0.000 0.218 231 A C 1.976 179.591 177.584 0.052 0.000 1.181 231 A CA 1.637 53.715 52.037 0.068 0.000 0.627 231 A CB -0.877 18.157 19.000 0.056 0.000 0.818 231 A HN 0.593 nan 8.150 nan 0.000 0.445 232 Y N 0.139 120.387 120.300 -0.086 0.000 2.184 232 Y HA -0.102 4.444 4.550 -0.006 0.000 0.290 232 Y C 2.367 178.177 175.900 -0.150 0.000 1.129 232 Y CA 2.112 60.160 58.100 -0.087 0.000 1.144 232 Y CB -0.269 38.142 38.460 -0.082 0.000 0.995 232 Y HN 0.387 nan 8.280 nan 0.000 0.513 233 E N -0.083 119.973 120.200 -0.239 0.000 2.085 233 E HA -0.194 4.151 4.350 -0.007 0.000 0.194 233 E C 0.885 177.200 176.600 -0.475 0.000 0.994 233 E CA 1.735 57.827 56.400 -0.513 0.000 0.801 233 E CB -0.371 28.764 29.700 -0.942 0.000 0.743 233 E HN 0.462 nan 8.360 nan 0.000 0.453 234 F N -0.165 119.795 119.950 0.017 0.000 2.668 234 F HA 0.244 4.785 4.527 0.024 0.000 0.297 234 F C 1.772 177.578 175.800 0.010 0.000 1.124 234 F CA 0.197 58.219 58.000 0.037 0.000 1.353 234 F CB -0.407 38.642 39.000 0.081 0.000 0.992 234 F HN -0.013 nan 8.300 nan 0.000 0.524 235 S N -0.596 115.118 115.700 0.022 0.000 2.469 235 S HA -0.185 4.281 4.470 -0.007 0.000 0.238 235 S C 1.349 175.964 174.600 0.024 0.000 0.998 235 S CA 1.040 59.237 58.200 -0.005 0.000 0.957 235 S CB -0.470 62.652 63.200 -0.131 0.000 0.764 235 S HN 0.532 nan 8.310 nan 0.000 0.514 236 E N 0.857 121.087 120.200 0.049 0.000 2.511 236 E HA 0.045 4.391 4.350 -0.007 0.000 0.196 236 E C 1.419 178.062 176.600 0.071 0.000 1.066 236 E CA 0.561 56.994 56.400 0.055 0.000 0.871 236 E CB -0.265 29.485 29.700 0.083 0.000 0.863 236 E HN 0.538 nan 8.360 nan 0.000 0.520 237 T N 1.117 115.736 114.554 0.108 0.000 2.652 237 T HA -0.228 4.118 4.350 -0.007 0.000 0.267 237 T C 1.805 176.523 174.700 0.030 0.000 1.039 237 T CA 1.680 63.842 62.100 0.104 0.000 1.153 237 T CB -0.136 68.845 68.868 0.189 0.000 0.863 237 T HN 0.197 nan 8.240 nan 0.000 0.428 238 E N 1.593 121.816 120.200 0.038 0.000 2.058 238 E HA -0.155 4.190 4.350 -0.007 0.000 0.194 238 E C 2.352 178.944 176.600 -0.013 0.000 0.997 238 E CA 1.907 58.311 56.400 0.007 0.000 0.801 238 E CB -0.479 29.235 29.700 0.023 0.000 0.746 238 E HN 0.528 nan 8.360 nan 0.000 0.450 239 S N -0.357 115.338 115.700 -0.009 0.000 2.368 239 S HA -0.233 4.233 4.470 -0.007 0.000 0.225 239 S C 2.158 176.737 174.600 -0.035 0.000 1.030 239 S CA 1.620 59.805 58.200 -0.026 0.000 0.999 239 S CB -0.440 62.739 63.200 -0.036 0.000 0.844 239 S HN 0.340 nan 8.310 nan 0.000 0.459 240 M N 0.828 120.413 119.600 -0.025 0.000 2.086 240 M HA 0.004 4.480 4.480 -0.007 0.000 0.261 240 M C 2.328 178.602 176.300 -0.044 0.000 1.067 240 M CA 1.504 56.789 55.300 -0.024 0.000 1.116 240 M CB -0.693 31.910 32.600 0.006 0.000 1.348 240 M HN 0.317 nan 8.290 nan 0.000 0.407 241 L N 0.028 121.204 121.223 -0.079 0.000 2.042 241 L HA -0.266 4.069 4.340 -0.007 0.000 0.210 241 L C 2.494 179.357 176.870 -0.011 0.000 1.076 241 L CA 1.487 56.275 54.840 -0.086 0.000 0.749 241 L CB -0.615 41.329 42.059 -0.192 0.000 0.893 241 L HN 0.283 nan 8.230 nan 0.000 0.432 242 K N -0.027 120.361 120.400 -0.019 0.000 2.057 242 K HA -0.144 4.172 4.320 -0.007 0.000 0.207 242 K C 2.061 178.646 176.600 -0.024 0.000 1.049 242 K CA 1.346 57.631 56.287 -0.004 0.000 0.931 242 K CB -0.201 32.294 32.500 -0.008 0.000 0.714 242 K HN 0.275 nan 8.250 nan 0.000 0.440 243 I N 0.971 121.515 120.570 -0.042 0.000 2.252 243 I HA -0.232 3.934 4.170 -0.007 0.000 0.245 243 I C 2.525 178.573 176.117 -0.115 0.000 1.102 243 I CA 0.933 62.196 61.300 -0.062 0.000 1.385 243 I CB -0.369 37.601 38.000 -0.051 0.000 1.064 243 I HN 0.107 nan 8.210 nan 0.000 0.414 244 A N 0.499 123.241 122.820 -0.131 0.000 1.917 244 A HA -0.260 4.055 4.320 -0.007 0.000 0.219 244 A C 2.221 179.456 177.584 -0.581 0.000 1.182 244 A CA 1.916 53.754 52.037 -0.331 0.000 0.633 244 A CB -0.644 18.257 19.000 -0.164 0.000 0.819 244 A HN 0.468 nan 8.150 nan 0.000 0.448 245 E N -0.923 119.154 120.200 -0.205 0.000 2.150 245 E HA -0.195 4.151 4.350 -0.007 0.000 0.193 245 E C 1.667 178.201 176.600 -0.110 0.000 0.985 245 E CA 1.041 57.416 56.400 -0.042 0.000 0.814 245 E CB -0.147 29.660 29.700 0.179 0.000 0.752 245 E HN 0.728 nan 8.360 nan 0.000 0.466 246 D N 0.580 120.913 120.400 -0.112 0.000 2.117 246 D HA -0.116 4.520 4.640 -0.007 0.000 0.198 246 D C 1.858 178.072 176.300 -0.142 0.000 0.982 246 D CA 0.900 54.846 54.000 -0.091 0.000 0.828 246 D CB 0.079 40.841 40.800 -0.063 0.000 0.967 246 D HN 0.087 nan 8.370 nan 0.000 0.464 247 L N -1.002 120.089 121.223 -0.220 0.000 2.131 247 L HA 0.215 4.551 4.340 -0.007 0.000 0.206 247 L C 2.369 179.056 176.870 -0.305 0.000 1.087 247 L CA 1.136 55.840 54.840 -0.225 0.000 0.767 247 L CB -0.226 41.711 42.059 -0.205 0.000 0.917 247 L HN 0.147 nan 8.230 nan 0.000 0.441 248 G N -1.091 107.365 108.800 -0.573 0.000 2.939 248 G HA2 0.459 4.415 3.960 -0.007 0.000 0.216 248 G HA3 0.459 4.415 3.960 -0.007 0.000 0.216 248 G C 0.690 175.362 174.900 -0.379 0.000 1.125 248 G CA 0.507 45.159 45.100 -0.746 0.000 0.766 248 G HN 0.509 nan 8.290 nan 0.000 0.541 249 G N -0.342 108.356 108.800 -0.170 0.000 2.566 249 G HA2 0.011 3.967 3.960 -0.007 0.000 0.599 249 G HA3 0.011 3.967 3.960 -0.007 0.000 0.599 249 G C -3.064 172.067 174.900 0.384 0.000 1.292 249 G CA -0.764 44.402 45.100 0.110 0.000 0.922 249 G HN 0.166 nan 8.290 nan 0.000 0.514 250 P HA 0.225 nan 4.420 nan 0.000 0.264 250 P C -0.460 177.111 177.300 0.452 0.000 1.183 250 P CA 0.195 63.488 63.100 0.322 0.000 0.763 250 P CB 0.181 31.974 31.700 0.155 0.000 0.807 251 Y N 4.337 124.835 120.300 0.329 0.000 2.537 251 Y HA 0.160 4.697 4.550 -0.023 0.000 0.339 251 Y C 1.225 177.119 175.900 -0.009 0.000 1.066 251 Y CA -0.001 58.170 58.100 0.117 0.000 1.357 251 Y CB 0.339 38.917 38.460 0.197 0.000 1.175 251 Y HN 0.207 nan 8.280 nan 0.000 0.525 252 V N 2.832 122.371 119.914 -0.625 0.000 3.647 252 V HA 0.040 4.156 4.120 -0.007 0.000 0.279 252 V C 0.682 176.362 176.094 -0.689 0.000 1.314 252 V CA 0.143 62.087 62.300 -0.593 0.000 1.125 252 V CB -0.736 30.692 31.823 -0.658 0.000 0.907 252 V HN 0.843 nan 8.190 nan 0.000 0.434 253 W N 1.274 122.125 121.300 -0.747 0.000 3.290 253 W HA 0.633 5.337 4.660 0.073 0.000 0.287 253 W C 1.886 178.334 176.519 -0.119 0.000 1.288 253 W CA 0.866 57.936 57.345 -0.458 0.000 1.725 253 W CB 0.213 29.324 29.460 -0.581 0.000 1.103 253 W HN 0.514 nan 8.180 nan 0.000 0.670 254 G N 0.395 109.305 108.800 0.182 0.000 4.933 254 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.285 254 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.285 254 G C 0.162 175.313 174.900 0.418 0.000 1.596 254 G CA 0.269 45.527 45.100 0.263 0.000 1.081 254 G HN 0.167 nan 8.290 nan 0.000 0.710 255 Q N 0.078 120.102 119.800 0.374 0.000 2.230 255 Q HA 0.695 5.031 4.340 -0.007 0.000 0.248 255 Q C -1.164 175.109 176.000 0.455 0.000 0.915 255 Q CA -0.621 55.384 55.803 0.337 0.000 0.900 255 Q CB 1.029 29.909 28.738 0.236 0.000 1.229 255 Q HN 0.682 nan 8.270 nan 0.000 0.439 256 Y N 2.916 123.335 120.300 0.198 0.000 2.787 256 Y HA 0.365 4.901 4.550 -0.024 0.000 0.352 256 Y C -1.307 174.666 175.900 0.122 0.000 1.027 256 Y CA -0.813 57.367 58.100 0.134 0.000 1.219 256 Y CB 0.536 38.946 38.460 -0.084 0.000 1.110 256 Y HN 0.636 nan 8.280 nan 0.000 0.614 257 D N 3.531 123.829 120.400 -0.170 0.000 2.340 257 D HA 0.487 5.123 4.640 -0.007 0.000 0.251 257 D C -0.761 175.402 176.300 -0.228 0.000 1.080 257 D CA -0.068 53.907 54.000 -0.040 0.000 0.971 257 D CB 1.812 42.736 40.800 0.207 0.000 1.137 257 D HN 0.495 nan 8.370 nan 0.000 0.475 258 L N 1.089 122.300 121.223 -0.019 0.000 2.365 258 L HA 0.467 4.803 4.340 -0.007 0.000 0.273 258 L C -1.023 175.876 176.870 0.049 0.000 1.000 258 L CA -1.047 53.748 54.840 -0.077 0.000 0.819 258 L CB 1.888 43.889 42.059 -0.098 0.000 1.284 258 L HN 0.098 nan 8.230 nan 0.000 0.418 259 L N 3.856 125.040 121.223 -0.065 0.000 2.333 259 L HA 0.601 4.937 4.340 -0.007 0.000 0.280 259 L C -0.960 175.787 176.870 -0.206 0.000 1.004 259 L CA -0.328 54.439 54.840 -0.122 0.000 0.820 259 L CB 1.931 43.742 42.059 -0.412 0.000 1.247 259 L HN 0.256 nan 8.230 nan 0.000 0.416 260 V N 6.512 126.373 119.914 -0.088 0.000 2.333 260 V HA 0.369 4.485 4.120 -0.007 0.000 0.274 260 V C 0.406 176.404 176.094 -0.160 0.000 1.028 260 V CA -0.442 61.811 62.300 -0.078 0.000 0.851 260 V CB 0.944 32.832 31.823 0.110 0.000 1.000 260 V HN 0.669 nan 8.190 nan 0.000 0.456 261 L N 7.417 128.444 121.223 -0.327 0.000 2.479 261 L HA 0.449 4.784 4.340 -0.007 0.000 0.249 261 L C -1.982 174.713 176.870 -0.292 0.000 1.178 261 L CA -1.299 53.287 54.840 -0.424 0.000 0.811 261 L CB 0.308 41.885 42.059 -0.802 0.000 1.187 261 L HN 0.425 nan 8.230 nan 0.000 0.480 262 P HA 0.162 nan 4.420 nan 0.000 0.274 262 P C -2.276 174.970 177.300 -0.090 0.000 1.256 262 P CA -1.141 61.816 63.100 -0.238 0.000 0.795 262 P CB 0.005 31.509 31.700 -0.326 0.000 1.038 263 P HA -0.097 nan 4.420 nan 0.000 0.226 263 P C 1.052 178.397 177.300 0.075 0.000 1.153 263 P CA 1.240 64.364 63.100 0.040 0.000 0.777 263 P CB -0.349 31.378 31.700 0.044 0.000 0.794 264 S N -1.802 113.968 115.700 0.116 0.000 2.607 264 S HA -0.032 4.434 4.470 -0.007 0.000 0.224 264 S C 0.521 175.228 174.600 0.178 0.000 0.969 264 S CA -0.420 57.883 58.200 0.172 0.000 0.927 264 S CB -1.399 61.958 63.200 0.262 0.000 0.772 264 S HN -0.026 nan 8.310 nan 0.000 0.533 265 F N 4.673 124.577 119.950 -0.076 0.000 2.602 265 F HA 0.237 4.718 4.527 -0.077 0.000 0.385 265 F C -1.571 174.104 175.800 -0.208 0.000 1.063 265 F CA -2.145 55.727 58.000 -0.214 0.000 1.233 265 F CB 0.826 39.593 39.000 -0.388 0.000 1.067 265 F HN 0.017 nan 8.300 nan 0.000 0.564 266 P HA -0.044 nan 4.420 nan 0.000 0.240 266 P C -0.941 175.658 177.300 -1.169 0.000 1.190 266 P CA 1.150 63.612 63.100 -1.063 0.000 0.781 266 P CB 0.165 31.062 31.700 -1.337 0.000 0.931 267 Y N -1.524 118.334 120.300 -0.737 0.000 2.598 267 Y HA 0.562 5.122 4.550 0.016 0.000 0.340 267 Y C 2.103 177.976 175.900 -0.044 0.000 1.038 267 Y CA -0.546 57.349 58.100 -0.341 0.000 1.100 267 Y CB 0.251 38.551 38.460 -0.266 0.000 1.281 267 Y HN -0.310 nan 8.280 nan 0.000 0.488 268 G N -0.091 108.786 108.800 0.127 0.000 2.422 268 G HA2 0.299 4.255 3.960 -0.007 0.000 0.218 268 G HA3 0.299 4.255 3.960 -0.007 0.000 0.218 268 G C 0.398 175.443 174.900 0.242 0.000 1.146 268 G CA 0.970 46.132 45.100 0.104 0.000 0.769 268 G HN 0.975 nan 8.290 nan 0.000 0.547 269 G N -1.910 107.088 108.800 0.331 0.000 2.576 269 G HA2 0.520 4.476 3.960 -0.007 0.000 0.290 269 G HA3 0.520 4.476 3.960 -0.007 0.000 0.290 269 G C -1.845 173.292 174.900 0.395 0.000 1.442 269 G CA -0.608 44.707 45.100 0.358 0.000 0.792 269 G HN 0.351 nan 8.290 nan 0.000 0.491 270 M N 1.282 121.076 119.600 0.323 0.000 2.271 270 M HA 0.378 4.854 4.480 -0.007 0.000 0.285 270 M C 0.049 176.393 176.300 0.073 0.000 1.059 270 M CA -0.893 54.526 55.300 0.198 0.000 0.940 270 M CB 1.956 34.694 32.600 0.230 0.000 1.636 270 M HN 0.556 nan 8.290 nan 0.000 0.460 271 E N 2.286 122.519 120.200 0.054 0.000 2.528 271 E HA 0.056 4.402 4.350 -0.007 0.000 0.237 271 E C -1.047 175.475 176.600 -0.130 0.000 1.408 271 E CA -0.007 56.412 56.400 0.032 0.000 1.571 271 E CB -1.141 28.585 29.700 0.043 0.000 1.395 271 E HN 0.819 nan 8.360 nan 0.000 0.438 272 N N 3.661 122.234 118.700 -0.211 0.000 2.359 272 N HA 0.014 4.749 4.740 -0.007 0.000 0.261 272 N C -2.349 172.994 175.510 -0.278 0.000 1.267 272 N CA -0.684 52.184 53.050 -0.303 0.000 0.864 272 N CB 0.324 38.510 38.487 -0.502 0.000 1.063 272 N HN 0.230 nan 8.380 nan 0.000 0.474 273 P HA -0.026 nan 4.420 nan 0.000 0.268 273 P C 0.096 177.269 177.300 -0.211 0.000 1.204 273 P CA -0.112 62.687 63.100 -0.501 0.000 0.768 273 P CB 0.586 31.844 31.700 -0.737 0.000 0.842 274 C N 0.954 120.186 119.300 -0.114 0.000 5.467 274 C HA -0.202 4.254 4.460 -0.007 0.000 0.269 274 C C 0.503 175.458 174.990 -0.058 0.000 1.868 274 C CA 0.619 59.654 59.018 0.029 0.000 1.676 274 C CB -2.499 25.289 27.740 0.080 0.000 2.513 274 C HN 0.651 nan 8.230 nan 0.000 0.533 275 L N 1.226 122.378 121.223 -0.119 0.000 2.490 275 L HA 0.442 4.778 4.340 -0.007 0.000 0.261 275 L C 0.104 176.954 176.870 -0.033 0.000 1.232 275 L CA 0.397 55.186 54.840 -0.084 0.000 0.892 275 L CB 0.604 42.663 42.059 -0.000 0.000 1.085 275 L HN 0.190 nan 8.230 nan 0.000 0.491 276 T N 3.478 117.919 114.554 -0.187 0.000 2.908 276 T HA 0.225 4.571 4.350 -0.007 0.000 0.301 276 T C -0.150 174.628 174.700 0.130 0.000 1.019 276 T CA 0.752 62.823 62.100 -0.049 0.000 1.152 276 T CB -0.162 68.655 68.868 -0.084 0.000 0.966 276 T HN 0.133 nan 8.240 nan 0.000 0.540 277 F N 3.582 123.411 119.950 -0.202 0.000 2.404 277 F HA 0.531 5.115 4.527 0.095 0.000 0.345 277 F C 0.522 176.106 175.800 -0.360 0.000 1.110 277 F CA -1.456 56.317 58.000 -0.379 0.000 1.130 277 F CB 0.923 39.602 39.000 -0.535 0.000 1.129 277 F HN 0.292 nan 8.300 nan 0.000 0.500 278 V N -0.465 119.283 119.914 -0.276 0.000 2.962 278 V HA 0.627 4.743 4.120 -0.007 0.000 0.313 278 V C -0.231 175.777 176.094 -0.144 0.000 1.099 278 V CA -0.926 61.286 62.300 -0.146 0.000 0.971 278 V CB 1.326 33.054 31.823 -0.157 0.000 1.028 278 V HN 0.714 nan 8.190 nan 0.000 0.430 279 T N 3.334 117.937 114.554 0.082 0.000 2.919 279 T HA 0.365 4.711 4.350 -0.007 0.000 0.302 279 T C -1.153 173.618 174.700 0.118 0.000 1.031 279 T CA -0.767 61.413 62.100 0.133 0.000 1.127 279 T CB 1.128 70.100 68.868 0.173 0.000 0.952 279 T HN 0.852 nan 8.240 nan 0.000 0.540 280 P HA 0.014 nan 4.420 nan 0.000 0.242 280 P C 1.184 178.564 177.300 0.134 0.000 1.197 280 P CA 0.600 63.767 63.100 0.112 0.000 0.765 280 P CB -0.379 31.354 31.700 0.055 0.000 0.936 281 T N -3.482 111.165 114.554 0.156 0.000 3.113 281 T HA 0.039 4.385 4.350 -0.007 0.000 0.263 281 T C 1.676 176.496 174.700 0.199 0.000 1.143 281 T CA 0.288 62.500 62.100 0.186 0.000 1.090 281 T CB -0.990 68.056 68.868 0.297 0.000 0.922 281 T HN 0.072 nan 8.240 nan 0.000 0.521 282 L N 0.050 121.407 121.223 0.222 0.000 2.478 282 L HA 0.266 4.602 4.340 -0.007 0.000 0.223 282 L C 1.023 178.004 176.870 0.184 0.000 1.140 282 L CA 0.417 55.413 54.840 0.259 0.000 0.842 282 L CB -0.393 41.920 42.059 0.423 0.000 0.953 282 L HN 0.319 nan 8.230 nan 0.000 0.452 283 L N 0.723 122.019 121.223 0.122 0.000 2.437 283 L HA 0.122 4.458 4.340 -0.007 0.000 0.243 283 L C 1.660 178.541 176.870 0.018 0.000 1.346 283 L CA -0.436 54.415 54.840 0.017 0.000 1.233 283 L CB 0.019 42.081 42.059 0.005 0.000 1.436 283 L HN 0.082 nan 8.230 nan 0.000 0.416 284 A N 0.892 123.728 122.820 0.027 0.000 2.066 284 A HA 0.211 4.527 4.320 -0.007 0.000 0.218 284 A C 1.941 179.533 177.584 0.013 0.000 1.157 284 A CA 1.025 53.074 52.037 0.021 0.000 0.670 284 A CB -0.151 18.863 19.000 0.025 0.000 0.804 284 A HN 0.782 nan 8.150 nan 0.000 0.453 285 G N -0.274 108.540 108.800 0.022 0.000 2.194 285 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.236 285 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.236 285 G C 0.243 175.212 174.900 0.116 0.000 0.987 285 G CA 0.947 46.068 45.100 0.035 0.000 0.635 285 G HN 0.966 nan 8.290 nan 0.000 0.520 286 D N -0.398 120.068 120.400 0.110 0.000 2.556 286 D HA 0.237 4.873 4.640 -0.007 0.000 0.237 286 D C 0.973 177.325 176.300 0.088 0.000 1.296 286 D CA 0.354 54.435 54.000 0.136 0.000 0.807 286 D CB -0.472 40.364 40.800 0.059 0.000 1.084 286 D HN 0.506 nan 8.370 nan 0.000 0.510 287 K N -0.192 120.242 120.400 0.056 0.000 3.407 287 K HA -0.234 4.082 4.320 -0.007 0.000 0.312 287 K C 1.153 177.801 176.600 0.081 0.000 1.302 287 K CA 1.089 57.397 56.287 0.035 0.000 0.931 287 K CB -2.407 30.084 32.500 -0.014 0.000 1.257 287 K HN 0.333 nan 8.250 nan 0.000 0.454 288 S N 0.355 116.085 115.700 0.049 0.000 2.447 288 S HA -0.040 4.426 4.470 -0.007 0.000 0.233 288 S C 1.300 175.958 174.600 0.098 0.000 1.006 288 S CA 0.700 58.911 58.200 0.019 0.000 0.957 288 S CB -0.090 63.016 63.200 -0.155 0.000 0.773 288 S HN 0.420 nan 8.310 nan 0.000 0.507 289 L N 2.438 123.741 121.223 0.133 0.000 2.848 289 L HA 0.313 4.649 4.340 -0.007 0.000 0.240 289 L C 1.908 178.925 176.870 0.246 0.000 1.232 289 L CA 0.197 55.147 54.840 0.183 0.000 1.031 289 L CB -0.183 41.979 42.059 0.171 0.000 1.338 289 L HN 0.403 nan 8.230 nan 0.000 0.509 290 S N -0.521 115.339 115.700 0.266 0.000 2.515 290 S HA -0.150 4.316 4.470 -0.007 0.000 0.231 290 S C 1.767 176.536 174.600 0.282 0.000 0.987 290 S CA 0.743 59.125 58.200 0.303 0.000 0.936 290 S CB -0.441 62.937 63.200 0.297 0.000 0.766 290 S HN 0.677 nan 8.310 nan 0.000 0.528 291 N N 2.167 121.034 118.700 0.278 0.000 2.205 291 N HA -0.125 4.611 4.740 -0.007 0.000 0.186 291 N C 1.533 177.180 175.510 0.228 0.000 1.015 291 N CA 1.509 54.712 53.050 0.255 0.000 0.862 291 N CB -0.836 37.789 38.487 0.229 0.000 0.986 291 N HN 0.418 nan 8.380 nan 0.000 0.429 292 V N 1.645 121.681 119.914 0.205 0.000 2.343 292 V HA -0.179 3.937 4.120 -0.007 0.000 0.247 292 V C 2.603 178.833 176.094 0.225 0.000 1.051 292 V CA 1.010 63.424 62.300 0.190 0.000 1.036 292 V CB -0.412 31.499 31.823 0.146 0.000 0.654 292 V HN 0.216 nan 8.190 nan 0.000 0.451 293 I N 0.859 121.544 120.570 0.192 0.000 2.179 293 I HA -0.213 3.953 4.170 -0.007 0.000 0.242 293 I C 2.770 179.002 176.117 0.192 0.000 1.088 293 I CA 1.945 63.348 61.300 0.172 0.000 1.357 293 I CB -1.849 36.240 38.000 0.148 0.000 1.051 293 I HN 0.306 nan 8.210 nan 0.000 0.409 294 A N 0.150 123.087 122.820 0.195 0.000 1.948 294 A HA -0.305 4.011 4.320 -0.007 0.000 0.220 294 A C 2.329 180.020 177.584 0.178 0.000 1.177 294 A CA 2.317 54.455 52.037 0.167 0.000 0.636 294 A CB -1.193 17.918 19.000 0.184 0.000 0.815 294 A HN 0.599 nan 8.150 nan 0.000 0.449 295 H N -0.483 118.665 119.070 0.130 0.000 2.326 295 H HA -0.074 4.458 4.556 -0.039 0.000 0.301 295 H C 2.025 177.431 175.328 0.129 0.000 1.081 295 H CA 1.750 57.861 56.048 0.106 0.000 1.334 295 H CB 0.078 29.918 29.762 0.131 0.000 1.385 295 H HN 0.384 nan 8.280 nan 0.000 0.504 296 E N 0.603 121.013 120.200 0.350 0.000 2.077 296 E HA -0.153 4.193 4.350 -0.007 0.000 0.193 296 E C 2.543 179.334 176.600 0.318 0.000 0.989 296 E CA 1.093 57.720 56.400 0.379 0.000 0.800 296 E CB -0.283 29.639 29.700 0.371 0.000 0.746 296 E HN 0.613 nan 8.360 nan 0.000 0.452 297 I N 1.139 121.836 120.570 0.213 0.000 2.163 297 I HA -0.283 3.882 4.170 -0.007 0.000 0.243 297 I C 2.333 178.626 176.117 0.293 0.000 1.085 297 I CA 1.101 62.445 61.300 0.075 0.000 1.347 297 I CB -0.255 37.681 38.000 -0.107 0.000 1.044 297 I HN -0.024 nan 8.210 nan 0.000 0.408 298 S N -0.626 115.204 115.700 0.218 0.000 2.400 298 S HA -0.210 4.256 4.470 -0.007 0.000 0.232 298 S C 1.910 176.697 174.600 0.310 0.000 1.025 298 S CA 0.998 59.356 58.200 0.264 0.000 0.993 298 S CB -0.475 62.742 63.200 0.029 0.000 0.808 298 S HN 0.432 nan 8.310 nan 0.000 0.478 299 H N 1.545 120.711 119.070 0.161 0.000 2.489 299 H HA 0.034 4.606 4.556 0.026 0.000 0.295 299 H C 2.226 177.596 175.328 0.071 0.000 1.082 299 H CA 1.071 57.183 56.048 0.106 0.000 1.295 299 H CB -0.451 29.349 29.762 0.065 0.000 1.380 299 H HN 0.319 nan 8.280 nan 0.000 0.548 300 S N -0.458 115.342 115.700 0.166 0.000 2.440 300 S HA -0.159 4.306 4.470 -0.007 0.000 0.238 300 S C 1.687 176.154 174.600 -0.223 0.000 1.010 300 S CA 0.813 58.895 58.200 -0.197 0.000 0.972 300 S CB -0.019 62.988 63.200 -0.321 0.000 0.774 300 S HN 0.555 nan 8.310 nan 0.000 0.501 301 W N 1.162 122.580 121.300 0.198 0.000 3.103 301 W HA 0.145 4.802 4.660 -0.005 0.000 0.258 301 W C 0.606 177.179 176.519 0.090 0.000 1.001 301 W CA 0.337 57.762 57.345 0.132 0.000 1.940 301 W CB -1.044 28.474 29.460 0.097 0.000 1.116 301 W HN 0.152 nan 8.180 nan 0.000 0.600 302 T N -0.307 114.476 114.554 0.380 0.000 2.794 302 T HA 0.572 4.917 4.350 -0.007 0.000 0.304 302 T C 0.664 175.541 174.700 0.295 0.000 0.973 302 T CA 0.568 62.827 62.100 0.264 0.000 0.972 302 T CB 0.865 69.896 68.868 0.270 0.000 0.952 302 T HN 0.397 nan 8.240 nan 0.000 0.509 303 G N 4.307 113.230 108.800 0.205 0.000 3.131 303 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.198 303 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.198 303 G C 0.958 175.937 174.900 0.132 0.000 1.435 303 G CA -0.142 45.085 45.100 0.212 0.000 1.016 303 G HN 0.532 nan 8.290 nan 0.000 0.499 304 N N 0.554 119.310 118.700 0.093 0.000 2.395 304 N HA 0.298 5.034 4.740 -0.007 0.000 0.175 304 N C 2.098 177.732 175.510 0.206 0.000 1.029 304 N CA 0.922 53.990 53.050 0.029 0.000 0.897 304 N CB 0.111 38.442 38.487 -0.259 0.000 0.991 304 N HN 0.470 nan 8.380 nan 0.000 0.441 305 L N -0.128 121.175 121.223 0.134 0.000 2.265 305 L HA 0.212 4.548 4.340 -0.007 0.000 0.195 305 L C -0.033 176.760 176.870 -0.128 0.000 1.083 305 L CA 0.405 55.217 54.840 -0.046 0.000 0.798 305 L CB 0.284 42.242 42.059 -0.167 0.000 0.989 305 L HN -0.158 nan 8.230 nan 0.000 0.472 306 V N 0.656 120.509 119.914 -0.101 0.000 2.383 306 V HA 0.276 4.392 4.120 -0.007 0.000 0.275 306 V C -0.232 175.818 176.094 -0.074 0.000 1.036 306 V CA -0.219 61.990 62.300 -0.151 0.000 0.889 306 V CB 1.114 32.764 31.823 -0.288 0.000 0.985 306 V HN 0.215 nan 8.190 nan 0.000 0.459 307 T N 4.509 119.016 114.554 -0.078 0.000 2.887 307 T HA 0.355 4.701 4.350 -0.007 0.000 0.288 307 T C -0.040 174.601 174.700 -0.098 0.000 1.021 307 T CA -0.746 61.336 62.100 -0.030 0.000 1.000 307 T CB 1.136 70.008 68.868 0.006 0.000 1.034 307 T HN 0.860 nan 8.240 nan 0.000 0.467 308 N N 1.803 120.442 118.700 -0.102 0.000 2.492 308 N HA 0.095 4.831 4.740 -0.007 0.000 0.262 308 N C 0.884 176.265 175.510 -0.214 0.000 1.202 308 N CA -0.542 52.414 53.050 -0.158 0.000 0.926 308 N CB 1.378 39.798 38.487 -0.111 0.000 1.078 308 N HN 0.559 nan 8.380 nan 0.000 0.454 309 K N 0.825 121.118 120.400 -0.178 0.000 2.097 309 K HA -0.098 4.218 4.320 -0.007 0.000 0.205 309 K C 0.612 177.105 176.600 -0.178 0.000 1.050 309 K CA 1.340 57.531 56.287 -0.161 0.000 0.938 309 K CB 0.063 32.478 32.500 -0.142 0.000 0.718 309 K HN 0.861 nan 8.250 nan 0.000 0.442 310 T N -5.060 109.423 114.554 -0.120 0.000 2.838 310 T HA 0.207 4.553 4.350 -0.007 0.000 0.292 310 T C 0.012 174.575 174.700 -0.228 0.000 1.113 310 T CA -0.922 61.060 62.100 -0.196 0.000 1.008 310 T CB 0.266 69.157 68.868 0.039 0.000 1.259 310 T HN 0.283 nan 8.240 nan 0.000 0.520 311 W N 0.176 121.507 121.300 0.051 0.000 2.699 311 W HA 0.126 4.768 4.660 -0.029 0.000 0.249 311 W C 1.395 177.928 176.519 0.023 0.000 1.280 311 W CA 0.004 57.347 57.345 -0.004 0.000 1.345 311 W CB -0.120 29.267 29.460 -0.123 0.000 1.128 311 W HN 0.701 nan 8.180 nan 0.000 0.642 312 D N -1.221 119.255 120.400 0.127 0.000 2.218 312 D HA -0.137 4.499 4.640 -0.007 0.000 0.204 312 D C 1.305 177.516 176.300 -0.148 0.000 0.976 312 D CA 1.273 55.245 54.000 -0.048 0.000 0.853 312 D CB -0.315 40.362 40.800 -0.205 0.000 0.939 312 D HN 0.340 nan 8.370 nan 0.000 0.481 313 H N -0.922 118.271 119.070 0.204 0.000 2.487 313 H HA 0.061 4.611 4.556 -0.009 0.000 0.290 313 H C 1.100 176.478 175.328 0.084 0.000 1.081 313 H CA -0.388 55.757 56.048 0.161 0.000 1.116 313 H CB -0.194 29.581 29.762 0.022 0.000 1.560 313 H HN 0.070 nan 8.280 nan 0.000 0.548 314 F N 2.377 122.406 119.950 0.131 0.000 2.154 314 F HA -0.265 4.240 4.527 -0.036 0.000 0.301 314 F C 2.392 178.232 175.800 0.066 0.000 1.087 314 F CA 1.300 59.378 58.000 0.129 0.000 1.274 314 F CB -0.282 38.859 39.000 0.236 0.000 1.009 314 F HN 0.386 nan 8.300 nan 0.000 0.485 315 W N 0.913 122.179 121.300 -0.056 0.000 2.364 315 W HA -0.223 4.435 4.660 -0.004 0.000 0.281 315 W C 1.524 177.943 176.519 -0.166 0.000 1.219 315 W CA 1.108 58.335 57.345 -0.197 0.000 1.220 315 W CB -1.465 27.939 29.460 -0.093 0.000 1.127 315 W HN 0.150 nan 8.180 nan 0.000 0.556 316 L N 1.468 122.049 121.223 -1.069 0.000 2.012 316 L HA -0.292 4.044 4.340 -0.007 0.000 0.210 316 L C 2.564 179.260 176.870 -0.290 0.000 1.073 316 L CA 2.024 56.303 54.840 -0.935 0.000 0.748 316 L CB -1.174 40.473 42.059 -0.687 0.000 0.891 316 L HN -0.019 nan 8.230 nan 0.000 0.431 317 N N -0.319 118.236 118.700 -0.241 0.000 2.039 317 N HA -0.171 4.565 4.740 -0.007 0.000 0.193 317 N C 1.834 177.293 175.510 -0.085 0.000 1.044 317 N CA 1.263 54.268 53.050 -0.075 0.000 0.847 317 N CB -0.160 38.293 38.487 -0.057 0.000 1.030 317 N HN 0.265 nan 8.380 nan 0.000 0.422 318 E N -0.322 119.649 120.200 -0.382 0.000 2.112 318 E HA 0.047 4.393 4.350 -0.007 0.000 0.190 318 E C 2.061 178.608 176.600 -0.089 0.000 0.979 318 E CA 0.800 56.965 56.400 -0.391 0.000 0.814 318 E CB -0.648 28.361 29.700 -1.151 0.000 0.762 318 E HN 0.411 nan 8.360 nan 0.000 0.460 319 G N 0.789 109.585 108.800 -0.006 0.000 2.404 319 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.215 319 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.215 319 G C 1.253 176.243 174.900 0.150 0.000 1.174 319 G CA 0.949 46.148 45.100 0.165 0.000 0.780 319 G HN 0.317 nan 8.290 nan 0.000 0.537 320 H N -0.045 119.090 119.070 0.109 0.000 2.421 320 H HA 0.021 4.571 4.556 -0.011 0.000 0.298 320 H C 2.888 178.344 175.328 0.214 0.000 1.087 320 H CA 1.674 57.836 56.048 0.189 0.000 1.330 320 H CB -0.102 29.730 29.762 0.117 0.000 1.388 320 H HN 0.278 nan 8.280 nan 0.000 0.526 321 T N -0.273 114.369 114.554 0.148 0.000 2.777 321 T HA -0.121 4.225 4.350 -0.007 0.000 0.266 321 T C 2.268 176.972 174.700 0.007 0.000 1.040 321 T CA 1.254 63.285 62.100 -0.115 0.000 1.141 321 T CB -0.354 68.086 68.868 -0.713 0.000 0.868 321 T HN 0.105 nan 8.240 nan 0.000 0.444 322 V N 0.411 120.449 119.914 0.207 0.000 2.427 322 V HA -0.145 3.971 4.120 -0.007 0.000 0.248 322 V C 1.990 178.284 176.094 0.333 0.000 1.051 322 V CA 1.431 63.910 62.300 0.299 0.000 1.048 322 V CB -0.696 31.318 31.823 0.318 0.000 0.666 322 V HN 0.497 nan 8.190 nan 0.000 0.456 323 Y N 0.345 120.892 120.300 0.411 0.000 2.145 323 Y HA -0.221 4.322 4.550 -0.011 0.000 0.286 323 Y C 2.241 178.364 175.900 0.371 0.000 1.145 323 Y CA 1.738 60.132 58.100 0.489 0.000 1.148 323 Y CB -0.164 38.534 38.460 0.396 0.000 0.981 323 Y HN 0.119 nan 8.280 nan 0.000 0.507 324 L N 0.074 121.531 121.223 0.390 0.000 2.027 324 L HA -0.214 4.122 4.340 -0.007 0.000 0.206 324 L C 2.579 179.537 176.870 0.146 0.000 1.074 324 L CA 1.816 56.807 54.840 0.252 0.000 0.745 324 L CB -0.701 41.477 42.059 0.198 0.000 0.898 324 L HN 0.333 nan 8.230 nan 0.000 0.433 325 E N 0.652 120.925 120.200 0.120 0.000 2.086 325 E HA -0.315 4.031 4.350 -0.007 0.000 0.205 325 E C 2.290 178.944 176.600 0.091 0.000 1.027 325 E CA 1.818 58.288 56.400 0.116 0.000 0.830 325 E CB -0.016 29.782 29.700 0.164 0.000 0.751 325 E HN 0.397 nan 8.360 nan 0.000 0.456 326 R N -0.897 119.611 120.500 0.012 0.000 2.115 326 R HA -0.093 4.243 4.340 -0.007 0.000 0.230 326 R C 2.555 178.811 176.300 -0.074 0.000 1.111 326 R CA 1.163 57.213 56.100 -0.083 0.000 0.976 326 R CB -0.306 29.846 30.300 -0.247 0.000 0.870 326 R HN 0.375 nan 8.270 nan 0.000 0.445 327 H N 0.552 119.595 119.070 -0.044 0.000 2.389 327 H HA -0.029 4.521 4.556 -0.009 0.000 0.299 327 H C 2.123 177.467 175.328 0.026 0.000 1.081 327 H CA 1.252 57.287 56.048 -0.022 0.000 1.345 327 H CB 0.030 29.753 29.762 -0.065 0.000 1.393 327 H HN 0.178 nan 8.280 nan 0.000 0.520 328 I N -0.377 120.283 120.570 0.151 0.000 2.252 328 I HA -0.279 3.886 4.170 -0.007 0.000 0.245 328 I C 2.572 178.754 176.117 0.109 0.000 1.102 328 I CA 0.793 62.151 61.300 0.096 0.000 1.385 328 I CB -0.199 37.850 38.000 0.081 0.000 1.064 328 I HN 0.208 nan 8.210 nan 0.000 0.414 329 C N 0.775 120.194 119.300 0.198 0.000 2.440 329 C HA -0.051 4.405 4.460 -0.007 0.000 0.278 329 C C 2.941 178.161 174.990 0.382 0.000 1.295 329 C CA 0.967 60.211 59.018 0.376 0.000 1.738 329 C CB -1.633 26.389 27.740 0.470 0.000 1.987 329 C HN 0.664 nan 8.230 nan 0.000 0.492 330 G N -0.067 108.891 108.800 0.263 0.000 2.408 330 G HA2 -0.156 3.799 3.960 -0.007 0.000 0.217 330 G HA3 -0.156 3.799 3.960 -0.007 0.000 0.217 330 G C 1.872 176.866 174.900 0.156 0.000 1.150 330 G CA 0.281 45.529 45.100 0.247 0.000 0.776 330 G HN 0.451 nan 8.290 nan 0.000 0.542 331 R N -0.194 120.364 120.500 0.097 0.000 2.081 331 R HA 0.091 4.426 4.340 -0.007 0.000 0.235 331 R C 2.653 178.891 176.300 -0.104 0.000 1.131 331 R CA 0.727 56.836 56.100 0.015 0.000 0.960 331 R CB -0.638 29.662 30.300 0.001 0.000 0.856 331 R HN 0.372 nan 8.270 nan 0.000 0.436 332 L N -0.776 120.297 121.223 -0.251 0.000 2.056 332 L HA -0.121 4.215 4.340 -0.007 0.000 0.207 332 L C 1.273 177.684 176.870 -0.765 0.000 1.078 332 L CA 1.402 55.840 54.840 -0.670 0.000 0.749 332 L CB -0.109 41.220 42.059 -1.218 0.000 0.901 332 L HN 0.112 nan 8.230 nan 0.000 0.433 333 F N -1.160 118.775 119.950 -0.026 0.000 2.746 333 F HA 0.484 5.005 4.527 -0.011 0.000 0.320 333 F C 0.912 176.698 175.800 -0.023 0.000 1.097 333 F CA -0.008 57.912 58.000 -0.134 0.000 1.195 333 F CB 0.328 39.040 39.000 -0.481 0.000 1.056 333 F HN -0.004 nan 8.300 nan 0.000 0.562 334 G N 1.003 109.916 108.800 0.189 0.000 2.587 334 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.686 334 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.686 334 G C 0.092 175.138 174.900 0.242 0.000 1.236 334 G CA -0.285 44.921 45.100 0.177 0.000 0.820 334 G HN 0.107 nan 8.290 nan 0.000 0.645 335 E N 0.225 120.540 120.200 0.192 0.000 2.150 335 E HA -0.027 4.319 4.350 -0.007 0.000 0.193 335 E C 2.321 179.063 176.600 0.235 0.000 0.985 335 E CA 2.069 58.601 56.400 0.220 0.000 0.814 335 E CB -0.112 29.688 29.700 0.168 0.000 0.752 335 E HN 0.591 nan 8.360 nan 0.000 0.466 336 K N -0.692 119.814 120.400 0.176 0.000 2.103 336 K HA -0.159 4.157 4.320 -0.007 0.000 0.207 336 K C 1.970 178.742 176.600 0.286 0.000 1.048 336 K CA 1.337 57.731 56.287 0.178 0.000 0.930 336 K CB -0.326 32.251 32.500 0.128 0.000 0.716 336 K HN 0.175 nan 8.250 nan 0.000 0.444 337 F N 1.943 121.974 119.950 0.135 0.000 2.146 337 F HA -0.126 4.395 4.527 -0.010 0.000 0.298 337 F C 2.502 178.423 175.800 0.201 0.000 1.096 337 F CA 1.265 59.342 58.000 0.128 0.000 1.275 337 F CB -0.118 38.922 39.000 0.067 0.000 1.008 337 F HN -0.135 nan 8.300 nan 0.000 0.480 338 R N -0.623 119.997 120.500 0.200 0.000 2.096 338 R HA -0.224 4.112 4.340 -0.007 0.000 0.240 338 R C 2.433 178.742 176.300 0.015 0.000 1.139 338 R CA 2.173 58.303 56.100 0.050 0.000 0.952 338 R CB -0.730 29.630 30.300 0.100 0.000 0.854 338 R HN 0.435 nan 8.270 nan 0.000 0.436 339 H N -1.203 117.916 119.070 0.081 0.000 2.353 339 H HA -0.171 4.381 4.556 -0.006 0.000 0.300 339 H C 1.992 177.396 175.328 0.127 0.000 1.090 339 H CA 1.716 57.867 56.048 0.172 0.000 1.327 339 H CB -0.231 29.690 29.762 0.264 0.000 1.383 339 H HN 0.270 nan 8.280 nan 0.000 0.508 340 F N 2.195 122.172 119.950 0.044 0.000 2.095 340 F HA -0.238 4.284 4.527 -0.009 0.000 0.298 340 F C 1.900 177.573 175.800 -0.210 0.000 1.104 340 F CA 1.857 59.807 58.000 -0.083 0.000 1.232 340 F CB -0.336 38.591 39.000 -0.122 0.000 0.987 340 F HN 0.056 nan 8.300 nan 0.000 0.475 341 N N 0.047 118.589 118.700 -0.264 0.000 2.216 341 N HA -0.078 4.658 4.740 -0.007 0.000 0.183 341 N C 1.993 177.268 175.510 -0.391 0.000 1.017 341 N CA 0.883 53.700 53.050 -0.388 0.000 0.861 341 N CB -0.348 37.906 38.487 -0.389 0.000 0.986 341 N HN 0.388 nan 8.380 nan 0.000 0.428 342 A N 1.030 123.647 122.820 -0.339 0.000 1.902 342 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 342 A C 2.089 179.589 177.584 -0.140 0.000 1.181 342 A CA 1.087 52.953 52.037 -0.286 0.000 0.623 342 A CB -0.689 18.168 19.000 -0.238 0.000 0.818 342 A HN 0.253 nan 8.150 nan 0.000 0.443 343 L N 0.130 121.192 121.223 -0.268 0.000 2.093 343 L HA 0.036 4.372 4.340 -0.007 0.000 0.208 343 L C 2.388 179.041 176.870 -0.362 0.000 1.085 343 L CA 2.203 56.703 54.840 -0.568 0.000 0.755 343 L CB -1.202 40.574 42.059 -0.472 0.000 0.904 343 L HN 0.301 nan 8.230 nan 0.000 0.435 344 G N -0.881 107.674 108.800 -0.410 0.000 2.440 344 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.218 344 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.218 344 G C 1.530 176.314 174.900 -0.193 0.000 1.154 344 G CA 0.651 45.551 45.100 -0.333 0.000 0.767 344 G HN 0.591 nan 8.290 nan 0.000 0.552 345 G N -0.185 108.501 108.800 -0.188 0.000 2.422 345 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.218 345 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.218 345 G C 1.592 176.494 174.900 0.004 0.000 1.146 345 G CA 0.866 45.897 45.100 -0.115 0.000 0.769 345 G HN 0.431 nan 8.290 nan 0.000 0.547 346 W N 2.012 123.241 121.300 -0.118 0.000 2.338 346 W HA -0.108 4.547 4.660 -0.007 0.000 0.304 346 W C 2.297 178.760 176.519 -0.094 0.000 1.212 346 W CA 1.658 58.962 57.345 -0.068 0.000 1.264 346 W CB -0.582 28.781 29.460 -0.161 0.000 1.142 346 W HN 0.234 nan 8.180 nan 0.000 0.512 347 G N 0.674 109.503 108.800 0.048 0.000 2.476 347 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.218 347 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.218 347 G C 1.368 176.205 174.900 -0.105 0.000 1.164 347 G CA 1.172 46.251 45.100 -0.034 0.000 0.768 347 G HN 0.218 nan 8.290 nan 0.000 0.560 348 E N -0.073 120.063 120.200 -0.107 0.000 2.106 348 E HA -0.047 4.299 4.350 -0.007 0.000 0.192 348 E C 2.493 179.012 176.600 -0.135 0.000 0.984 348 E CA 0.404 56.742 56.400 -0.105 0.000 0.806 348 E CB -0.379 29.266 29.700 -0.091 0.000 0.750 348 E HN 0.390 nan 8.360 nan 0.000 0.458 349 L N 1.596 122.705 121.223 -0.190 0.000 2.017 349 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 349 L C 2.168 178.858 176.870 -0.300 0.000 1.073 349 L CA 1.775 56.461 54.840 -0.258 0.000 0.745 349 L CB -0.536 41.274 42.059 -0.415 0.000 0.894 349 L HN 0.054 nan 8.230 nan 0.000 0.432 350 Q N -0.576 119.004 119.800 -0.367 0.000 2.077 350 Q HA -0.248 4.088 4.340 -0.007 0.000 0.206 350 Q C 1.992 177.901 176.000 -0.153 0.000 0.989 350 Q CA 1.892 57.543 55.803 -0.253 0.000 0.853 350 Q CB -0.375 28.266 28.738 -0.162 0.000 0.907 350 Q HN 0.566 nan 8.270 nan 0.000 0.418 351 N N 0.164 118.784 118.700 -0.133 0.000 2.061 351 N HA -0.135 4.601 4.740 -0.007 0.000 0.193 351 N C 1.851 177.283 175.510 -0.129 0.000 1.030 351 N CA 1.534 54.516 53.050 -0.114 0.000 0.856 351 N CB -0.513 37.915 38.487 -0.099 0.000 1.023 351 N HN 0.058 nan 8.380 nan 0.000 0.424 352 S N -0.035 115.591 115.700 -0.124 0.000 2.368 352 S HA -0.016 4.450 4.470 -0.007 0.000 0.224 352 S C 2.166 176.738 174.600 -0.046 0.000 1.029 352 S CA 0.556 58.679 58.200 -0.128 0.000 0.988 352 S CB -0.145 63.038 63.200 -0.027 0.000 0.838 352 S HN 0.092 nan 8.310 nan 0.000 0.462 353 V N 1.698 121.607 119.914 -0.008 0.000 2.427 353 V HA -0.128 3.988 4.120 -0.007 0.000 0.248 353 V C 2.364 178.463 176.094 0.009 0.000 1.051 353 V CA 1.544 63.868 62.300 0.040 0.000 1.048 353 V CB -0.437 31.357 31.823 -0.048 0.000 0.666 353 V HN 0.400 nan 8.190 nan 0.000 0.456 354 K N -0.316 120.052 120.400 -0.052 0.000 2.057 354 K HA -0.164 4.151 4.320 -0.007 0.000 0.206 354 K C 2.232 178.791 176.600 -0.068 0.000 1.050 354 K CA 1.861 58.116 56.287 -0.054 0.000 0.935 354 K CB -0.223 32.237 32.500 -0.067 0.000 0.715 354 K HN 0.481 nan 8.250 nan 0.000 0.439 355 T N 0.677 115.149 114.554 -0.137 0.000 2.674 355 T HA -0.115 4.231 4.350 -0.007 0.000 0.265 355 T C 1.528 176.106 174.700 -0.202 0.000 1.039 355 T CA 1.442 63.413 62.100 -0.215 0.000 1.150 355 T CB -0.300 68.355 68.868 -0.354 0.000 0.864 355 T HN 0.111 nan 8.240 nan 0.000 0.427 356 F N 1.437 121.317 119.950 -0.117 0.000 2.186 356 F HA 0.280 4.801 4.527 -0.011 0.000 0.299 356 F C 1.816 177.561 175.800 -0.092 0.000 1.090 356 F CA 0.706 58.579 58.000 -0.212 0.000 1.307 356 F CB -0.798 38.035 39.000 -0.278 0.000 1.019 356 F HN 0.394 nan 8.300 nan 0.000 0.489 357 G N 0.241 109.130 108.800 0.147 0.000 2.911 357 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.686 357 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.686 357 G C 0.480 175.445 174.900 0.107 0.000 1.136 357 G CA -0.197 44.965 45.100 0.103 0.000 0.764 357 G HN 0.421 nan 8.290 nan 0.000 0.626 358 E N -0.224 120.005 120.200 0.049 0.000 2.472 358 E HA -0.065 4.281 4.350 -0.007 0.000 0.200 358 E C 1.719 178.329 176.600 0.017 0.000 1.046 358 E CA 1.591 58.004 56.400 0.022 0.000 0.871 358 E CB -0.047 29.649 29.700 -0.006 0.000 0.806 358 E HN 0.977 nan 8.360 nan 0.000 0.533 359 T N -2.845 111.726 114.554 0.027 0.000 3.044 359 T HA 0.043 4.389 4.350 -0.007 0.000 0.260 359 T C 0.193 174.886 174.700 -0.013 0.000 1.019 359 T CA -0.478 61.621 62.100 -0.001 0.000 0.921 359 T CB -0.392 68.465 68.868 -0.019 0.000 1.053 359 T HN 0.277 nan 8.240 nan 0.000 0.533 360 H N 2.649 121.674 119.070 -0.075 0.000 2.886 360 H HA 0.231 4.783 4.556 -0.007 0.000 0.329 360 H C -1.692 173.516 175.328 -0.199 0.000 1.044 360 H CA -1.292 54.658 56.048 -0.164 0.000 1.456 360 H CB 1.260 30.924 29.762 -0.163 0.000 1.464 360 H HN -0.047 nan 8.280 nan 0.000 0.573 361 P HA -0.173 nan 4.420 nan 0.000 0.221 361 P C 0.466 177.835 177.300 0.115 0.000 1.145 361 P CA 1.012 64.027 63.100 -0.142 0.000 0.795 361 P CB 0.155 31.717 31.700 -0.230 0.000 0.775 362 F N -0.688 119.264 119.950 0.005 0.000 2.811 362 F HA 0.047 4.574 4.527 -0.000 0.000 0.301 362 F C 1.830 177.442 175.800 -0.314 0.000 1.151 362 F CA 0.748 58.587 58.000 -0.267 0.000 1.412 362 F CB -1.877 36.677 39.000 -0.743 0.000 1.113 362 F HN 0.040 nan 8.300 nan 0.000 0.579 363 T N -3.141 111.406 114.554 -0.012 0.000 3.086 363 T HA 0.123 4.469 4.350 -0.007 0.000 0.250 363 T C 0.669 175.371 174.700 0.003 0.000 1.074 363 T CA -0.229 61.879 62.100 0.012 0.000 0.988 363 T CB -0.177 68.717 68.868 0.044 0.000 0.988 363 T HN -0.026 nan 8.240 nan 0.000 0.530 364 K N 0.467 120.880 120.400 0.022 0.000 2.202 364 K HA 0.368 4.684 4.320 -0.007 0.000 0.264 364 K C 0.701 177.291 176.600 -0.016 0.000 1.010 364 K CA -0.625 55.667 56.287 0.009 0.000 0.940 364 K CB 1.250 33.784 32.500 0.057 0.000 0.983 364 K HN -0.049 nan 8.250 nan 0.000 0.475 365 L N 2.609 123.770 121.223 -0.102 0.000 2.049 365 L HA -0.010 4.326 4.340 -0.007 0.000 0.203 365 L C 0.193 176.969 176.870 -0.156 0.000 1.074 365 L CA 1.447 56.147 54.840 -0.233 0.000 0.749 365 L CB 0.432 42.181 42.059 -0.518 0.000 0.907 365 L HN 0.302 nan 8.230 nan 0.000 0.439 366 V N 1.687 121.536 119.914 -0.108 0.000 2.383 366 V HA 0.358 4.474 4.120 -0.007 0.000 0.275 366 V C -0.001 176.159 176.094 0.110 0.000 1.036 366 V CA -0.529 61.817 62.300 0.078 0.000 0.889 366 V CB 0.964 32.891 31.823 0.174 0.000 0.985 366 V HN 0.113 nan 8.190 nan 0.000 0.459 367 V N 1.263 121.231 119.914 0.090 0.000 2.975 367 V HA 0.730 4.846 4.120 -0.007 0.000 0.318 367 V C -0.548 175.594 176.094 0.079 0.000 1.077 367 V CA -0.792 61.567 62.300 0.099 0.000 1.000 367 V CB 2.125 34.003 31.823 0.091 0.000 1.066 367 V HN 0.749 nan 8.190 nan 0.000 0.452 368 D N 1.521 121.979 120.400 0.096 0.000 2.441 368 D HA 0.383 5.018 4.640 -0.007 0.000 0.231 368 D C 0.285 176.643 176.300 0.096 0.000 1.073 368 D CA -0.270 53.780 54.000 0.084 0.000 0.850 368 D CB 1.156 42.002 40.800 0.076 0.000 1.062 368 D HN 0.609 nan 8.370 nan 0.000 0.524 369 L N 2.626 123.901 121.223 0.085 0.000 2.627 369 L HA 0.127 4.463 4.340 -0.007 0.000 0.232 369 L C 0.660 177.595 176.870 0.108 0.000 1.150 369 L CA 0.016 54.905 54.840 0.082 0.000 0.917 369 L CB -0.167 41.929 42.059 0.062 0.000 1.104 369 L HN 0.306 nan 8.230 nan 0.000 0.445 370 T N 1.151 115.768 114.554 0.105 0.000 2.778 370 T HA -0.072 4.274 4.350 -0.007 0.000 0.282 370 T C 0.414 175.189 174.700 0.126 0.000 0.983 370 T CA 0.316 62.479 62.100 0.105 0.000 1.193 370 T CB 0.004 68.919 68.868 0.078 0.000 0.938 370 T HN 0.315 nan 8.240 nan 0.000 0.523 371 D N 0.675 121.175 120.400 0.167 0.000 3.012 371 D HA -0.139 4.497 4.640 -0.007 0.000 0.222 371 D C -0.366 176.074 176.300 0.232 0.000 1.167 371 D CA 0.780 54.907 54.000 0.213 0.000 0.854 371 D CB -0.782 40.097 40.800 0.131 0.000 1.107 371 D HN 0.376 nan 8.370 nan 0.000 0.421 372 I N 0.851 121.524 120.570 0.172 0.000 2.436 372 I HA 0.180 4.345 4.170 -0.007 0.000 0.289 372 I C 0.456 176.375 176.117 -0.330 0.000 1.010 372 I CA -0.946 60.357 61.300 0.005 0.000 1.098 372 I CB 1.739 39.780 38.000 0.069 0.000 1.266 372 I HN -0.186 nan 8.210 nan 0.000 0.434 373 D N 8.790 128.729 120.400 -0.767 0.000 2.401 373 D HA 0.100 4.736 4.640 -0.007 0.000 0.254 373 D C -1.698 174.290 176.300 -0.520 0.000 1.192 373 D CA -1.515 51.813 54.000 -1.119 0.000 0.885 373 D CB 1.695 41.971 40.800 -0.874 0.000 1.147 373 D HN 0.195 nan 8.370 nan 0.000 0.478 374 P HA -0.117 nan 4.420 nan 0.000 0.217 374 P C 0.585 177.686 177.300 -0.331 0.000 1.148 374 P CA 0.858 63.718 63.100 -0.399 0.000 0.828 374 P CB 0.328 31.711 31.700 -0.527 0.000 0.783 375 D N -1.433 118.806 120.400 -0.268 0.000 2.269 375 D HA -0.063 4.572 4.640 -0.007 0.000 0.208 375 D C 1.875 178.133 176.300 -0.071 0.000 0.963 375 D CA 0.751 54.671 54.000 -0.134 0.000 0.864 375 D CB -0.364 40.401 40.800 -0.059 0.000 0.936 375 D HN 0.035 nan 8.370 nan 0.000 0.505 376 V N 0.975 120.811 119.914 -0.129 0.000 2.488 376 V HA -0.086 4.029 4.120 -0.007 0.000 0.246 376 V C 2.404 178.441 176.094 -0.095 0.000 1.046 376 V CA 1.490 63.766 62.300 -0.041 0.000 1.053 376 V CB -0.438 31.380 31.823 -0.008 0.000 0.679 376 V HN 0.154 nan 8.190 nan 0.000 0.458 377 A N -1.218 121.343 122.820 -0.432 0.000 2.066 377 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 377 A C 1.200 178.586 177.584 -0.330 0.000 1.157 377 A CA 0.204 51.681 52.037 -0.934 0.000 0.670 377 A CB -0.542 17.814 19.000 -1.073 0.000 0.804 377 A HN 0.552 nan 8.150 nan 0.000 0.453 378 Y N 2.125 122.300 120.300 -0.209 0.000 2.805 378 Y HA 0.246 4.792 4.550 -0.007 0.000 0.331 378 Y C 0.714 176.693 175.900 0.131 0.000 1.241 378 Y CA 0.598 58.675 58.100 -0.038 0.000 1.546 378 Y CB 0.274 38.712 38.460 -0.036 0.000 1.248 378 Y HN 0.409 nan 8.280 nan 0.000 0.559 379 S N 1.441 116.886 115.700 -0.424 0.000 2.703 379 S HA 0.262 4.728 4.470 -0.007 0.000 0.273 379 S C 0.161 174.642 174.600 -0.197 0.000 1.178 379 S CA -0.370 57.718 58.200 -0.186 0.000 0.838 379 S CB 0.928 64.283 63.200 0.259 0.000 1.178 379 S HN 0.449 nan 8.310 nan 0.000 0.494 380 S N 0.246 115.902 115.700 -0.073 0.000 2.507 380 S HA -0.003 4.463 4.470 -0.007 0.000 0.235 380 S C 1.790 176.484 174.600 0.156 0.000 0.988 380 S CA 0.906 59.103 58.200 -0.006 0.000 0.944 380 S CB -0.620 62.538 63.200 -0.070 0.000 0.762 380 S HN 0.540 nan 8.310 nan 0.000 0.526 381 V N 3.188 123.195 119.914 0.155 0.000 2.255 381 V HA -0.148 3.968 4.120 -0.007 0.000 0.247 381 V C -0.420 175.768 176.094 0.156 0.000 1.051 381 V CA 1.824 64.206 62.300 0.136 0.000 1.018 381 V CB -1.751 30.147 31.823 0.126 0.000 0.641 381 V HN 0.365 nan 8.190 nan 0.000 0.445 382 P HA -0.160 nan 4.420 nan 0.000 0.218 382 P C 1.292 178.647 177.300 0.091 0.000 1.149 382 P CA 1.674 64.857 63.100 0.138 0.000 0.817 382 P CB -0.110 31.661 31.700 0.118 0.000 0.785 383 Y N 0.705 121.047 120.300 0.070 0.000 2.133 383 Y HA -0.118 4.416 4.550 -0.028 0.000 0.287 383 Y C 2.676 178.671 175.900 0.158 0.000 1.134 383 Y CA 1.420 59.579 58.100 0.098 0.000 1.133 383 Y CB -0.710 37.777 38.460 0.044 0.000 0.987 383 Y HN -0.068 nan 8.280 nan 0.000 0.502 384 E N -0.287 120.091 120.200 0.297 0.000 2.251 384 E HA -0.057 4.289 4.350 -0.007 0.000 0.194 384 E C 1.952 178.703 176.600 0.251 0.000 0.964 384 E CA 0.320 56.869 56.400 0.248 0.000 0.868 384 E CB -0.132 29.632 29.700 0.106 0.000 0.828 384 E HN 0.357 nan 8.360 nan 0.000 0.481 385 K N 0.770 121.261 120.400 0.152 0.000 2.097 385 K HA -0.087 4.229 4.320 -0.007 0.000 0.206 385 K C 2.054 178.759 176.600 0.175 0.000 1.049 385 K CA 1.327 57.692 56.287 0.130 0.000 0.933 385 K CB -0.201 32.309 32.500 0.018 0.000 0.717 385 K HN 0.117 nan 8.250 nan 0.000 0.442 386 G N 0.626 109.532 108.800 0.177 0.000 2.404 386 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.215 386 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.215 386 G C 1.322 176.375 174.900 0.255 0.000 1.174 386 G CA 0.601 45.841 45.100 0.233 0.000 0.780 386 G HN 0.386 nan 8.290 nan 0.000 0.537 387 F N 2.492 122.561 119.950 0.198 0.000 2.095 387 F HA 0.009 4.532 4.527 -0.008 0.000 0.298 387 F C 2.818 178.782 175.800 0.274 0.000 1.104 387 F CA 1.616 59.752 58.000 0.226 0.000 1.232 387 F CB -0.331 38.792 39.000 0.205 0.000 0.987 387 F HN 0.230 nan 8.300 nan 0.000 0.475 388 A N 0.540 123.605 122.820 0.409 0.000 1.917 388 A HA -0.223 4.093 4.320 -0.007 0.000 0.219 388 A C 2.122 179.827 177.584 0.200 0.000 1.182 388 A CA 1.863 54.177 52.037 0.460 0.000 0.633 388 A CB -1.358 18.113 19.000 0.785 0.000 0.819 388 A HN 0.536 nan 8.150 nan 0.000 0.448 389 L N -0.203 121.029 121.223 0.016 0.000 2.012 389 L HA -0.146 4.190 4.340 -0.007 0.000 0.210 389 L C 2.299 178.946 176.870 -0.372 0.000 1.073 389 L CA 1.832 56.347 54.840 -0.541 0.000 0.748 389 L CB -0.557 41.234 42.059 -0.447 0.000 0.891 389 L HN 0.433 nan 8.230 nan 0.000 0.431 390 L N -2.225 118.842 121.223 -0.261 0.000 2.109 390 L HA -0.186 4.150 4.340 -0.007 0.000 0.207 390 L C 2.429 178.949 176.870 -0.583 0.000 1.086 390 L CA 0.949 55.550 54.840 -0.398 0.000 0.760 390 L CB -0.675 41.186 42.059 -0.330 0.000 0.910 390 L HN 0.248 nan 8.230 nan 0.000 0.437 391 F N 0.185 119.767 119.950 -0.612 0.000 2.113 391 F HA -0.277 4.248 4.527 -0.004 0.000 0.297 391 F C 2.624 178.179 175.800 -0.409 0.000 1.103 391 F CA 1.299 58.991 58.000 -0.513 0.000 1.248 391 F CB -0.672 37.930 39.000 -0.664 0.000 0.999 391 F HN 0.038 nan 8.300 nan 0.000 0.475 392 Y N 0.669 120.698 120.300 -0.452 0.000 2.128 392 Y HA -0.251 4.294 4.550 -0.008 0.000 0.284 392 Y C 2.082 177.639 175.900 -0.573 0.000 1.154 392 Y CA 2.009 59.818 58.100 -0.485 0.000 1.149 392 Y CB -0.876 37.348 38.460 -0.394 0.000 0.976 392 Y HN 0.115 nan 8.280 nan 0.000 0.505 393 L N 0.300 120.981 121.223 -0.903 0.000 2.046 393 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 393 L C 2.643 178.917 176.870 -0.994 0.000 1.077 393 L CA 1.884 56.126 54.840 -0.996 0.000 0.747 393 L CB -0.743 40.853 42.059 -0.773 0.000 0.896 393 L HN 0.342 nan 8.230 nan 0.000 0.432 394 E N 0.369 119.893 120.200 -1.126 0.000 2.070 394 E HA -0.304 4.042 4.350 -0.007 0.000 0.197 394 E C 2.127 178.465 176.600 -0.437 0.000 1.004 394 E CA 1.712 57.687 56.400 -0.708 0.000 0.805 394 E CB -0.040 29.436 29.700 -0.373 0.000 0.744 394 E HN 0.562 nan 8.360 nan 0.000 0.451 395 Q N -0.137 119.344 119.800 -0.531 0.000 2.167 395 Q HA -0.143 4.193 4.340 -0.007 0.000 0.202 395 Q C 2.270 178.040 176.000 -0.384 0.000 0.970 395 Q CA 0.905 56.453 55.803 -0.425 0.000 0.855 395 Q CB -0.026 28.420 28.738 -0.486 0.000 0.911 395 Q HN 0.268 nan 8.270 nan 0.000 0.438 396 L N 0.041 120.949 121.223 -0.524 0.000 2.109 396 L HA -0.069 4.266 4.340 -0.007 0.000 0.207 396 L C 1.606 178.240 176.870 -0.393 0.000 1.086 396 L CA 1.541 56.085 54.840 -0.493 0.000 0.760 396 L CB 0.052 41.674 42.059 -0.727 0.000 0.910 396 L HN 0.160 nan 8.230 nan 0.000 0.437 397 L N -1.375 119.593 121.223 -0.426 0.000 2.607 397 L HA 0.331 4.667 4.340 -0.007 0.000 0.228 397 L C 1.230 178.005 176.870 -0.157 0.000 1.123 397 L CA 0.584 55.191 54.840 -0.388 0.000 0.890 397 L CB -0.081 41.563 42.059 -0.692 0.000 1.103 397 L HN 0.475 nan 8.230 nan 0.000 0.468 398 G N -1.002 107.728 108.800 -0.117 0.000 2.227 398 G HA2 0.066 4.022 3.960 -0.007 0.000 0.168 398 G HA3 0.066 4.022 3.960 -0.007 0.000 0.168 398 G C 0.448 175.362 174.900 0.025 0.000 1.006 398 G CA -0.361 44.725 45.100 -0.023 0.000 0.684 398 G HN 0.718 nan 8.290 nan 0.000 0.489 399 G N -0.730 108.085 108.800 0.025 0.000 2.423 399 G HA2 0.416 4.372 3.960 -0.007 0.000 0.684 399 G HA3 0.416 4.372 3.960 -0.007 0.000 0.684 399 G C -1.231 173.794 174.900 0.208 0.000 1.309 399 G CA 0.248 45.396 45.100 0.080 0.000 0.950 399 G HN 0.513 nan 8.290 nan 0.000 0.587 400 P HA -0.070 nan 4.420 nan 0.000 0.216 400 P C 1.321 178.807 177.300 0.310 0.000 1.150 400 P CA 1.795 65.137 63.100 0.403 0.000 0.837 400 P CB 0.126 32.103 31.700 0.461 0.000 0.786 401 E N -0.231 120.097 120.200 0.213 0.000 2.051 401 E HA -0.129 4.217 4.350 -0.007 0.000 0.192 401 E C 2.269 178.988 176.600 0.199 0.000 0.991 401 E CA 0.890 57.384 56.400 0.157 0.000 0.799 401 E CB -0.505 29.264 29.700 0.116 0.000 0.748 401 E HN 0.234 nan 8.360 nan 0.000 0.449 402 I N 0.216 120.932 120.570 0.242 0.000 2.163 402 I HA -0.271 3.895 4.170 -0.007 0.000 0.243 402 I C 2.239 178.616 176.117 0.435 0.000 1.085 402 I CA 1.062 62.552 61.300 0.317 0.000 1.347 402 I CB -0.169 38.020 38.000 0.314 0.000 1.044 402 I HN 0.083 nan 8.210 nan 0.000 0.408 403 F N 0.932 121.069 119.950 0.311 0.000 2.259 403 F HA -0.088 4.433 4.527 -0.009 0.000 0.298 403 F C 2.161 178.173 175.800 0.354 0.000 1.088 403 F CA 1.222 59.445 58.000 0.372 0.000 1.358 403 F CB -0.096 39.064 39.000 0.266 0.000 1.040 403 F HN -0.098 nan 8.300 nan 0.000 0.505 404 L N -0.763 120.660 121.223 0.333 0.000 2.141 404 L HA -0.125 4.211 4.340 -0.007 0.000 0.209 404 L C 2.703 179.587 176.870 0.024 0.000 1.094 404 L CA 1.152 56.085 54.840 0.156 0.000 0.763 404 L CB -1.309 40.771 42.059 0.035 0.000 0.908 404 L HN 0.262 nan 8.230 nan 0.000 0.437 405 G N -0.126 108.708 108.800 0.057 0.000 2.418 405 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.217 405 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.217 405 G C 1.456 176.221 174.900 -0.225 0.000 1.158 405 G CA 0.701 45.817 45.100 0.027 0.000 0.771 405 G HN 0.347 nan 8.290 nan 0.000 0.545 406 F N 1.004 120.579 119.950 -0.625 0.000 2.102 406 F HA 0.020 4.543 4.527 -0.006 0.000 0.298 406 F C 2.239 177.702 175.800 -0.561 0.000 1.105 406 F CA 1.243 58.502 58.000 -1.234 0.000 1.239 406 F CB -0.465 37.870 39.000 -1.109 0.000 0.991 406 F HN 0.101 nan 8.300 nan 0.000 0.474 407 L N 1.185 122.061 121.223 -0.577 0.000 2.012 407 L HA -0.201 4.135 4.340 -0.007 0.000 0.210 407 L C 2.545 179.279 176.870 -0.226 0.000 1.073 407 L CA 2.174 56.793 54.840 -0.370 0.000 0.748 407 L CB -1.084 40.979 42.059 0.006 0.000 0.891 407 L HN 0.252 nan 8.230 nan 0.000 0.431 408 K N -0.962 119.326 120.400 -0.187 0.000 2.063 408 K HA -0.193 4.123 4.320 -0.007 0.000 0.208 408 K C 1.967 178.470 176.600 -0.162 0.000 1.048 408 K CA 1.447 57.647 56.287 -0.144 0.000 0.928 408 K CB -0.251 32.187 32.500 -0.104 0.000 0.713 408 K HN 0.451 nan 8.250 nan 0.000 0.442 409 A N 0.215 122.917 122.820 -0.197 0.000 1.930 409 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 409 A C 2.021 179.470 177.584 -0.225 0.000 1.175 409 A CA 1.361 53.343 52.037 -0.093 0.000 0.627 409 A CB -0.811 18.245 19.000 0.093 0.000 0.815 409 A HN 0.606 nan 8.150 nan 0.000 0.443 410 Y N 0.733 120.752 120.300 -0.469 0.000 2.145 410 Y HA -0.184 4.359 4.550 -0.011 0.000 0.286 410 Y C 2.217 177.873 175.900 -0.408 0.000 1.145 410 Y CA 1.997 59.739 58.100 -0.597 0.000 1.148 410 Y CB -0.449 37.579 38.460 -0.719 0.000 0.981 410 Y HN 0.051 nan 8.280 nan 0.000 0.507 411 V N 0.957 120.645 119.914 -0.377 0.000 2.343 411 V HA -0.297 3.819 4.120 -0.007 0.000 0.247 411 V C 2.198 178.096 176.094 -0.327 0.000 1.051 411 V CA 2.318 64.421 62.300 -0.329 0.000 1.036 411 V CB -0.679 31.110 31.823 -0.056 0.000 0.654 411 V HN 0.445 nan 8.190 nan 0.000 0.451 412 E N 0.137 120.164 120.200 -0.287 0.000 2.051 412 E HA -0.299 4.047 4.350 -0.007 0.000 0.192 412 E C 2.219 178.591 176.600 -0.381 0.000 0.991 412 E CA 1.600 57.847 56.400 -0.255 0.000 0.799 412 E CB -0.195 29.398 29.700 -0.177 0.000 0.748 412 E HN 0.466 nan 8.360 nan 0.000 0.449 413 K N 0.424 120.452 120.400 -0.620 0.000 2.032 413 K HA -0.140 4.176 4.320 -0.007 0.000 0.209 413 K C 1.006 177.073 176.600 -0.888 0.000 1.048 413 K CA 1.401 57.125 56.287 -0.938 0.000 0.927 413 K CB -0.077 31.375 32.500 -1.746 0.000 0.712 413 K HN 0.036 nan 8.250 nan 0.000 0.441 414 F N 0.554 120.189 119.950 -0.526 0.000 2.654 414 F HA 0.384 4.906 4.527 -0.008 0.000 0.303 414 F C 0.130 175.702 175.800 -0.381 0.000 1.099 414 F CA -0.553 57.182 58.000 -0.441 0.000 1.270 414 F CB 0.069 38.732 39.000 -0.561 0.000 1.024 414 F HN -0.254 nan 8.300 nan 0.000 0.548 415 S N 0.272 115.803 115.700 -0.281 0.000 2.546 415 S HA -0.011 4.455 4.470 -0.007 0.000 0.290 415 S C 0.058 174.431 174.600 -0.380 0.000 1.290 415 S CA 0.363 58.277 58.200 -0.477 0.000 1.069 415 S CB -0.428 62.398 63.200 -0.623 0.000 0.846 415 S HN 0.529 nan 8.310 nan 0.000 0.495 416 Y N -0.426 119.826 120.300 -0.080 0.000 4.729 416 Y HA -0.242 4.303 4.550 -0.008 0.000 0.239 416 Y C 0.544 176.414 175.900 -0.049 0.000 1.043 416 Y CA 0.472 58.528 58.100 -0.073 0.000 2.045 416 Y CB -1.590 36.809 38.460 -0.101 0.000 1.599 416 Y HN 0.415 nan 8.280 nan 0.000 0.655 417 K N 0.340 120.754 120.400 0.023 0.000 2.352 417 K HA 0.804 5.120 4.320 -0.007 0.000 0.240 417 K C -0.169 176.408 176.600 -0.039 0.000 1.017 417 K CA -0.840 55.458 56.287 0.019 0.000 0.851 417 K CB 2.115 34.652 32.500 0.060 0.000 1.261 417 K HN -0.071 nan 8.250 nan 0.000 0.451 418 S N 1.085 116.750 115.700 -0.058 0.000 2.482 418 S HA 0.684 5.150 4.470 -0.007 0.000 0.303 418 S C -0.043 174.458 174.600 -0.165 0.000 1.091 418 S CA -0.860 57.275 58.200 -0.108 0.000 1.057 418 S CB 0.787 63.934 63.200 -0.088 0.000 1.031 418 S HN 0.581 nan 8.310 nan 0.000 0.485 419 I N -0.529 119.898 120.570 -0.239 0.000 3.074 419 I HA 0.811 4.977 4.170 -0.007 0.000 0.310 419 I C -0.196 175.726 176.117 -0.326 0.000 1.153 419 I CA -0.923 60.181 61.300 -0.327 0.000 0.993 419 I CB 2.216 39.864 38.000 -0.586 0.000 1.237 419 I HN 0.599 nan 8.210 nan 0.000 0.443 420 T N -1.232 113.105 114.554 -0.362 0.000 2.937 420 T HA 0.354 4.700 4.350 -0.007 0.000 0.283 420 T C 0.864 175.404 174.700 -0.266 0.000 1.012 420 T CA -0.111 61.636 62.100 -0.588 0.000 0.997 420 T CB 1.411 69.941 68.868 -0.563 0.000 1.136 420 T HN 0.690 nan 8.240 nan 0.000 0.551 421 T N 0.874 115.350 114.554 -0.130 0.000 2.720 421 T HA -0.119 4.227 4.350 -0.007 0.000 0.268 421 T C 1.449 176.370 174.700 0.368 0.000 1.037 421 T CA 1.620 63.926 62.100 0.344 0.000 1.144 421 T CB -0.559 68.711 68.868 0.671 0.000 0.864 421 T HN 0.638 nan 8.240 nan 0.000 0.444 422 D N 1.013 121.539 120.400 0.209 0.000 2.144 422 D HA -0.084 4.552 4.640 -0.007 0.000 0.200 422 D C 1.920 178.300 176.300 0.135 0.000 0.978 422 D CA 0.828 54.927 54.000 0.165 0.000 0.833 422 D CB -0.282 40.585 40.800 0.111 0.000 0.961 422 D HN 0.351 nan 8.370 nan 0.000 0.470 423 D N -0.029 120.415 120.400 0.074 0.000 2.104 423 D HA -0.166 4.469 4.640 -0.007 0.000 0.194 423 D C 1.869 178.287 176.300 0.196 0.000 0.994 423 D CA 0.664 54.691 54.000 0.046 0.000 0.830 423 D CB -0.493 40.156 40.800 -0.252 0.000 0.959 423 D HN 0.354 nan 8.370 nan 0.000 0.452 424 W N 2.288 123.609 121.300 0.036 0.000 2.354 424 W HA -0.173 4.485 4.660 -0.003 0.000 0.315 424 W C 2.391 179.117 176.519 0.344 0.000 1.206 424 W CA 1.772 59.267 57.345 0.251 0.000 1.290 424 W CB -0.183 29.372 29.460 0.159 0.000 1.152 424 W HN -0.150 nan 8.180 nan 0.000 0.489 425 K N 0.106 120.632 120.400 0.210 0.000 2.057 425 K HA -0.210 4.106 4.320 -0.007 0.000 0.207 425 K C 1.710 178.261 176.600 -0.082 0.000 1.049 425 K CA 2.023 58.188 56.287 -0.203 0.000 0.931 425 K CB -0.480 31.953 32.500 -0.112 0.000 0.714 425 K HN 0.002 nan 8.250 nan 0.000 0.440 426 D N 0.161 120.590 120.400 0.048 0.000 2.104 426 D HA -0.192 4.444 4.640 -0.007 0.000 0.194 426 D C 1.590 178.023 176.300 0.222 0.000 0.994 426 D CA 1.045 55.108 54.000 0.105 0.000 0.830 426 D CB -0.269 40.616 40.800 0.141 0.000 0.959 426 D HN 0.208 nan 8.370 nan 0.000 0.452 427 F N 0.870 120.939 119.950 0.198 0.000 2.186 427 F HA -0.072 4.452 4.527 -0.006 0.000 0.299 427 F C 2.053 178.000 175.800 0.244 0.000 1.090 427 F CA 0.478 58.638 58.000 0.265 0.000 1.307 427 F CB -0.335 38.947 39.000 0.470 0.000 1.019 427 F HN -0.102 nan 8.300 nan 0.000 0.489 428 L N -0.426 120.795 121.223 -0.004 0.000 2.042 428 L HA -0.258 4.078 4.340 -0.007 0.000 0.210 428 L C 2.042 178.834 176.870 -0.130 0.000 1.076 428 L CA 1.983 56.650 54.840 -0.288 0.000 0.749 428 L CB -1.211 40.427 42.059 -0.701 0.000 0.893 428 L HN 0.184 nan 8.230 nan 0.000 0.432 429 Y N -1.162 119.038 120.300 -0.166 0.000 2.293 429 Y HA -0.194 4.351 4.550 -0.008 0.000 0.291 429 Y C 3.000 178.852 175.900 -0.080 0.000 1.137 429 Y CA 1.690 59.739 58.100 -0.083 0.000 1.202 429 Y CB -0.571 37.835 38.460 -0.090 0.000 0.990 429 Y HN 0.345 nan 8.280 nan 0.000 0.537 430 S N -0.990 114.715 115.700 0.010 0.000 2.345 430 S HA -0.263 4.203 4.470 -0.007 0.000 0.220 430 S C 2.039 176.505 174.600 -0.224 0.000 1.031 430 S CA 1.199 59.352 58.200 -0.078 0.000 0.996 430 S CB -0.778 62.396 63.200 -0.042 0.000 0.882 430 S HN 0.531 nan 8.310 nan 0.000 0.445 431 Y N 0.725 120.684 120.300 -0.568 0.000 2.128 431 Y HA -0.021 4.527 4.550 -0.004 0.000 0.284 431 Y C 0.805 176.353 175.900 -0.587 0.000 1.154 431 Y CA 1.729 59.425 58.100 -0.673 0.000 1.149 431 Y CB -0.210 37.727 38.460 -0.873 0.000 0.976 431 Y HN 0.338 nan 8.280 nan 0.000 0.505 432 F N 1.762 121.612 119.950 -0.167 0.000 2.986 432 F HA 0.206 4.728 4.527 -0.008 0.000 0.297 432 F C 1.549 177.228 175.800 -0.202 0.000 1.210 432 F CA -0.621 57.263 58.000 -0.194 0.000 1.346 432 F CB -0.135 38.744 39.000 -0.201 0.000 1.007 432 F HN 0.005 nan 8.300 nan 0.000 0.512 433 K N -0.571 119.785 120.400 -0.074 0.000 2.362 433 K HA -0.142 4.174 4.320 -0.007 0.000 0.200 433 K C 0.416 177.000 176.600 -0.027 0.000 1.046 433 K CA 1.421 57.686 56.287 -0.037 0.000 0.952 433 K CB -0.229 32.249 32.500 -0.036 0.000 0.753 433 K HN 0.182 nan 8.250 nan 0.000 0.466 434 D N 1.141 121.520 120.400 -0.036 0.000 2.349 434 D HA 0.031 4.667 4.640 -0.007 0.000 0.224 434 D C 0.385 176.677 176.300 -0.013 0.000 1.029 434 D CA 0.487 54.473 54.000 -0.024 0.000 0.879 434 D CB 0.297 41.076 40.800 -0.035 0.000 0.906 434 D HN 0.340 nan 8.370 nan 0.000 0.528 435 K N -0.043 120.352 120.400 -0.009 0.000 2.592 435 K HA 0.160 4.476 4.320 -0.007 0.000 0.203 435 K C 1.199 177.733 176.600 -0.111 0.000 1.070 435 K CA -0.044 56.211 56.287 -0.053 0.000 1.062 435 K CB 1.474 33.937 32.500 -0.062 0.000 0.814 435 K HN -0.157 nan 8.250 nan 0.000 0.502 436 V N 1.333 121.199 119.914 -0.079 0.000 2.490 436 V HA -0.258 3.858 4.120 -0.007 0.000 0.250 436 V C 1.473 177.553 176.094 -0.023 0.000 1.061 436 V CA 1.867 64.114 62.300 -0.088 0.000 1.064 436 V CB -0.241 31.606 31.823 0.041 0.000 0.670 436 V HN 0.361 nan 8.190 nan 0.000 0.461 437 D N -0.110 120.282 120.400 -0.012 0.000 2.183 437 D HA -0.093 4.543 4.640 -0.007 0.000 0.203 437 D C 2.173 178.461 176.300 -0.020 0.000 0.969 437 D CA 1.024 55.029 54.000 0.008 0.000 0.842 437 D CB -0.080 40.723 40.800 0.003 0.000 0.957 437 D HN 0.355 nan 8.370 nan 0.000 0.484 438 V N 1.255 121.124 119.914 -0.075 0.000 2.307 438 V HA -0.192 3.924 4.120 -0.007 0.000 0.245 438 V C 2.663 178.672 176.094 -0.141 0.000 1.045 438 V CA 1.024 63.250 62.300 -0.124 0.000 1.024 438 V CB -0.448 31.265 31.823 -0.184 0.000 0.651 438 V HN 0.174 nan 8.190 nan 0.000 0.449 439 L N 0.135 121.257 121.223 -0.169 0.000 2.079 439 L HA -0.216 4.120 4.340 -0.007 0.000 0.210 439 L C 2.127 179.111 176.870 0.190 0.000 1.081 439 L CA 1.952 56.724 54.840 -0.113 0.000 0.752 439 L CB -0.757 40.986 42.059 -0.528 0.000 0.896 439 L HN 0.452 nan 8.230 nan 0.000 0.433 440 N N -0.782 118.033 118.700 0.191 0.000 2.459 440 N HA -0.152 4.584 4.740 -0.007 0.000 0.181 440 N C 1.626 177.228 175.510 0.154 0.000 1.046 440 N CA 0.288 53.507 53.050 0.282 0.000 0.904 440 N CB 0.070 38.695 38.487 0.230 0.000 0.964 440 N HN 0.438 nan 8.380 nan 0.000 0.444 441 Q N 0.286 120.119 119.800 0.055 0.000 2.369 441 Q HA 0.045 4.381 4.340 -0.007 0.000 0.206 441 Q C 0.077 176.068 176.000 -0.015 0.000 0.963 441 Q CA 0.288 56.102 55.803 0.018 0.000 0.894 441 Q CB 0.417 29.149 28.738 -0.011 0.000 0.965 441 Q HN 0.124 nan 8.270 nan 0.000 0.475 442 V N 2.417 122.257 119.914 -0.124 0.000 2.585 442 V HA -0.069 4.047 4.120 -0.007 0.000 0.296 442 V C 0.272 176.182 176.094 -0.307 0.000 1.035 442 V CA 0.052 62.155 62.300 -0.328 0.000 1.084 442 V CB 0.806 32.008 31.823 -1.036 0.000 0.953 442 V HN 0.147 nan 8.190 nan 0.000 0.483 443 D N 4.012 124.375 120.400 -0.063 0.000 2.508 443 D HA 0.074 4.710 4.640 -0.007 0.000 0.224 443 D C 0.716 177.103 176.300 0.145 0.000 1.171 443 D CA -0.086 53.948 54.000 0.058 0.000 1.006 443 D CB 0.026 40.863 40.800 0.061 0.000 1.073 443 D HN 0.576 nan 8.370 nan 0.000 0.513 444 W N 2.045 123.514 121.300 0.281 0.000 2.338 444 W HA -0.189 4.466 4.660 -0.009 0.000 0.304 444 W C 2.270 178.936 176.519 0.245 0.000 1.212 444 W CA 0.753 58.261 57.345 0.271 0.000 1.264 444 W CB -0.313 29.296 29.460 0.250 0.000 1.142 444 W HN 0.360 nan 8.180 nan 0.000 0.512 445 N N 0.333 119.300 118.700 0.444 0.000 2.120 445 N HA -0.171 4.565 4.740 -0.007 0.000 0.188 445 N C 1.741 177.409 175.510 0.264 0.000 1.024 445 N CA 2.177 55.471 53.050 0.408 0.000 0.852 445 N CB -0.534 38.136 38.487 0.305 0.000 1.003 445 N HN 0.037 nan 8.380 nan 0.000 0.424 446 A N -0.263 122.647 122.820 0.151 0.000 1.845 446 A HA -0.124 4.192 4.320 -0.007 0.000 0.215 446 A C 2.073 179.639 177.584 -0.030 0.000 1.195 446 A CA 1.422 53.462 52.037 0.006 0.000 0.616 446 A CB -1.435 17.496 19.000 -0.115 0.000 0.832 446 A HN 0.590 nan 8.150 nan 0.000 0.443 447 W N -0.076 121.183 121.300 -0.068 0.000 2.335 447 W HA -0.104 4.550 4.660 -0.009 0.000 0.311 447 W C 2.154 178.543 176.519 -0.217 0.000 1.213 447 W CA 1.458 58.721 57.345 -0.137 0.000 1.274 447 W CB -0.230 29.149 29.460 -0.135 0.000 1.148 447 W HN 0.230 nan 8.180 nan 0.000 0.498 448 L N -2.457 118.767 121.223 0.002 0.000 2.249 448 L HA -0.076 4.260 4.340 -0.007 0.000 0.207 448 L C 1.249 177.799 176.870 -0.532 0.000 1.090 448 L CA 0.904 55.477 54.840 -0.445 0.000 0.802 448 L CB -0.435 41.150 42.059 -0.789 0.000 0.947 448 L HN 0.030 nan 8.230 nan 0.000 0.453 449 Y N -1.704 118.649 120.300 0.088 0.000 2.432 449 Y HA 0.260 4.807 4.550 -0.006 0.000 0.252 449 Y C 1.090 177.004 175.900 0.024 0.000 1.097 449 Y CA -0.647 57.489 58.100 0.061 0.000 1.250 449 Y CB 0.320 38.834 38.460 0.089 0.000 1.245 449 Y HN -0.138 nan 8.280 nan 0.000 0.522 450 S N 3.536 119.299 115.700 0.105 0.000 2.585 450 S HA 0.348 4.814 4.470 -0.007 0.000 0.277 450 S C -2.396 172.196 174.600 -0.012 0.000 1.241 450 S CA -1.260 56.962 58.200 0.037 0.000 1.041 450 S CB 1.095 64.294 63.200 -0.002 0.000 0.987 450 S HN -0.034 nan 8.310 nan 0.000 0.512 451 P HA 0.425 nan 4.420 nan 0.000 0.275 451 P C 0.495 177.762 177.300 -0.055 0.000 1.266 451 P CA 0.174 63.259 63.100 -0.025 0.000 0.793 451 P CB 0.109 31.800 31.700 -0.016 0.000 1.074 452 G N -0.778 107.992 108.800 -0.050 0.000 2.698 452 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.225 452 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.225 452 G C -0.783 174.031 174.900 -0.142 0.000 1.345 452 G CA -0.607 44.448 45.100 -0.075 0.000 0.871 452 G HN 0.564 nan 8.290 nan 0.000 0.540 453 L N 1.697 122.822 121.223 -0.163 0.000 2.461 453 L HA 0.327 4.663 4.340 -0.007 0.000 0.272 453 L C -1.333 175.366 176.870 -0.284 0.000 1.197 453 L CA -1.375 53.318 54.840 -0.245 0.000 0.836 453 L CB 0.364 42.318 42.059 -0.175 0.000 1.105 453 L HN 0.423 nan 8.230 nan 0.000 0.477 454 P HA 0.021 nan 4.420 nan 0.000 0.269 454 P C -1.990 174.949 177.300 -0.602 0.000 1.217 454 P CA -0.888 61.760 63.100 -0.753 0.000 0.783 454 P CB -0.077 31.007 31.700 -1.026 0.000 0.898 455 P HA 0.047 nan 4.420 nan 0.000 0.233 455 P C 0.124 177.223 177.300 -0.335 0.000 1.167 455 P CA 1.514 64.335 63.100 -0.465 0.000 0.770 455 P CB 0.533 31.957 31.700 -0.460 0.000 0.837 456 I N -0.139 120.187 120.570 -0.406 0.000 2.607 456 I HA 0.256 4.422 4.170 -0.007 0.000 0.290 456 I C -0.084 175.962 176.117 -0.118 0.000 1.129 456 I CA -0.984 60.181 61.300 -0.225 0.000 1.042 456 I CB 3.192 41.017 38.000 -0.292 0.000 1.242 456 I HN -0.202 nan 8.210 nan 0.000 0.421 457 K N 7.555 127.865 120.400 -0.150 0.000 2.183 457 K HA 0.541 4.857 4.320 -0.007 0.000 0.274 457 K C -2.456 174.004 176.600 -0.234 0.000 1.009 457 K CA -1.232 54.821 56.287 -0.390 0.000 0.888 457 K CB 1.448 33.547 32.500 -0.668 0.000 1.078 457 K HN 0.198 nan 8.250 nan 0.000 0.459 458 P HA 0.038 nan 4.420 nan 0.000 0.272 458 P C -1.111 175.917 177.300 -0.455 0.000 1.254 458 P CA -0.392 62.521 63.100 -0.312 0.000 0.795 458 P CB 0.420 31.890 31.700 -0.383 0.000 1.022 459 N N 0.500 118.914 118.700 -0.477 0.000 2.444 459 N HA 0.205 4.940 4.740 -0.007 0.000 0.271 459 N C -0.901 174.445 175.510 -0.274 0.000 1.069 459 N CA 0.106 52.995 53.050 -0.269 0.000 0.965 459 N CB 0.163 38.550 38.487 -0.166 0.000 1.092 459 N HN 0.361 nan 8.380 nan 0.000 0.476 460 Y N -0.320 120.074 120.300 0.156 0.000 2.350 460 Y HA 0.152 4.697 4.550 -0.008 0.000 0.338 460 Y C 0.636 176.717 175.900 0.302 0.000 0.961 460 Y CA -1.002 57.303 58.100 0.342 0.000 1.100 460 Y CB 1.249 39.833 38.460 0.207 0.000 1.179 460 Y HN 0.403 nan 8.280 nan 0.000 0.454 461 D N 3.570 124.302 120.400 0.553 0.000 2.533 461 D HA -0.047 4.589 4.640 -0.007 0.000 0.236 461 D C 0.385 176.844 176.300 0.266 0.000 1.137 461 D CA 0.576 54.707 54.000 0.219 0.000 0.867 461 D CB 0.900 41.670 40.800 -0.049 0.000 1.170 461 D HN 0.563 nan 8.370 nan 0.000 0.474 462 M N 2.788 122.495 119.600 0.178 0.000 2.371 462 M HA -0.016 4.460 4.480 -0.007 0.000 0.246 462 M C 1.836 178.232 176.300 0.159 0.000 1.103 462 M CA 0.105 55.504 55.300 0.164 0.000 1.010 462 M CB -0.534 32.139 32.600 0.122 0.000 1.457 462 M HN 0.314 nan 8.290 nan 0.000 0.486 463 T N 1.848 116.486 114.554 0.141 0.000 2.597 463 T HA -0.147 4.199 4.350 -0.007 0.000 0.267 463 T C 1.893 176.671 174.700 0.130 0.000 1.053 463 T CA 1.465 63.633 62.100 0.113 0.000 1.165 463 T CB -0.282 68.638 68.868 0.086 0.000 0.863 463 T HN 0.355 nan 8.240 nan 0.000 0.427 464 L N 0.449 121.773 121.223 0.170 0.000 2.395 464 L HA 0.017 4.353 4.340 -0.007 0.000 0.218 464 L C 2.539 179.575 176.870 0.276 0.000 1.130 464 L CA 0.800 55.720 54.840 0.134 0.000 0.826 464 L CB -0.449 41.602 42.059 -0.014 0.000 0.941 464 L HN 0.302 nan 8.230 nan 0.000 0.451 465 T N -1.372 113.394 114.554 0.354 0.000 3.044 465 T HA -0.019 4.327 4.350 -0.007 0.000 0.255 465 T C 1.537 176.364 174.700 0.213 0.000 1.073 465 T CA 0.539 62.845 62.100 0.343 0.000 1.125 465 T CB -0.131 68.863 68.868 0.209 0.000 0.908 465 T HN 0.373 nan 8.240 nan 0.000 0.480 466 N N 1.819 120.618 118.700 0.165 0.000 2.061 466 N HA -0.147 4.589 4.740 -0.007 0.000 0.193 466 N C 2.133 177.722 175.510 0.132 0.000 1.030 466 N CA 1.205 54.331 53.050 0.128 0.000 0.856 466 N CB -0.174 38.374 38.487 0.101 0.000 1.023 466 N HN 0.345 nan 8.380 nan 0.000 0.424 467 A N 0.490 123.387 122.820 0.128 0.000 1.969 467 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 467 A C 2.396 180.072 177.584 0.153 0.000 1.169 467 A CA 0.962 53.068 52.037 0.115 0.000 0.635 467 A CB -0.773 18.274 19.000 0.079 0.000 0.810 467 A HN 0.489 nan 8.150 nan 0.000 0.445 468 C N -0.660 118.760 119.300 0.201 0.000 2.453 468 C HA -0.048 4.408 4.460 -0.007 0.000 0.277 468 C C 2.502 177.672 174.990 0.299 0.000 1.262 468 C CA 0.847 60.032 59.018 0.277 0.000 1.718 468 C CB -1.384 26.534 27.740 0.296 0.000 2.031 468 C HN 0.628 nan 8.230 nan 0.000 0.480 469 I N 1.711 122.411 120.570 0.215 0.000 2.226 469 I HA -0.208 3.958 4.170 -0.007 0.000 0.245 469 I C 2.812 179.053 176.117 0.207 0.000 1.100 469 I CA 1.607 63.018 61.300 0.184 0.000 1.374 469 I CB -0.584 37.494 38.000 0.129 0.000 1.057 469 I HN 0.290 nan 8.210 nan 0.000 0.413 470 A N 0.609 123.541 122.820 0.186 0.000 1.877 470 A HA -0.228 4.088 4.320 -0.007 0.000 0.216 470 A C 2.247 179.976 177.584 0.242 0.000 1.186 470 A CA 1.641 53.784 52.037 0.176 0.000 0.620 470 A CB -0.860 18.218 19.000 0.129 0.000 0.822 470 A HN 0.366 nan 8.150 nan 0.000 0.443 471 L N -0.227 121.164 121.223 0.280 0.000 2.056 471 L HA -0.079 4.257 4.340 -0.007 0.000 0.207 471 L C 2.668 179.951 176.870 0.689 0.000 1.078 471 L CA 2.419 57.483 54.840 0.374 0.000 0.749 471 L CB -0.721 41.401 42.059 0.105 0.000 0.901 471 L HN 0.387 nan 8.230 nan 0.000 0.433 472 S N -1.399 114.722 115.700 0.702 0.000 2.356 472 S HA -0.220 4.245 4.470 -0.007 0.000 0.223 472 S C 1.983 176.838 174.600 0.425 0.000 1.032 472 S CA 1.253 59.795 58.200 0.571 0.000 1.005 472 S CB -0.218 63.127 63.200 0.241 0.000 0.867 472 S HN 0.557 nan 8.310 nan 0.000 0.449 473 Q N 0.898 120.891 119.800 0.321 0.000 2.084 473 Q HA -0.025 4.311 4.340 -0.007 0.000 0.202 473 Q C 2.425 178.590 176.000 0.275 0.000 0.978 473 Q CA 1.199 57.148 55.803 0.244 0.000 0.844 473 Q CB -0.498 28.346 28.738 0.175 0.000 0.898 473 Q HN 0.587 nan 8.270 nan 0.000 0.426 474 R N -0.745 119.944 120.500 0.316 0.000 2.096 474 R HA -0.195 4.141 4.340 -0.007 0.000 0.240 474 R C 2.140 178.681 176.300 0.402 0.000 1.139 474 R CA 1.738 58.023 56.100 0.309 0.000 0.952 474 R CB -0.358 30.148 30.300 0.342 0.000 0.854 474 R HN 0.325 nan 8.270 nan 0.000 0.436 475 W N 0.611 122.137 121.300 0.376 0.000 2.381 475 W HA -0.057 4.599 4.660 -0.005 0.000 0.301 475 W C 2.059 178.750 176.519 0.286 0.000 1.205 475 W CA 0.714 58.196 57.345 0.228 0.000 1.285 475 W CB -0.286 29.238 29.460 0.106 0.000 1.133 475 W HN 0.016 nan 8.180 nan 0.000 0.521 476 I N -0.097 120.729 120.570 0.425 0.000 2.315 476 I HA -0.266 3.899 4.170 -0.007 0.000 0.248 476 I C 2.464 178.714 176.117 0.221 0.000 1.117 476 I CA 1.856 63.314 61.300 0.264 0.000 1.404 476 I CB -0.778 37.322 38.000 0.167 0.000 1.071 476 I HN 0.010 nan 8.210 nan 0.000 0.419 477 T N -1.258 113.427 114.554 0.218 0.000 3.100 477 T HA 0.311 4.657 4.350 -0.007 0.000 0.253 477 T C 0.906 175.712 174.700 0.176 0.000 1.118 477 T CA 0.047 62.243 62.100 0.160 0.000 1.058 477 T CB -0.290 68.648 68.868 0.117 0.000 0.953 477 T HN 0.196 nan 8.240 nan 0.000 0.515 478 A N 2.273 125.246 122.820 0.256 0.000 2.511 478 A HA 0.483 4.799 4.320 -0.007 0.000 0.242 478 A C 0.444 178.193 177.584 0.274 0.000 1.069 478 A CA -0.350 51.806 52.037 0.198 0.000 0.763 478 A CB 0.304 19.403 19.000 0.165 0.000 1.001 478 A HN 0.321 nan 8.150 nan 0.000 0.498 479 K N 1.050 121.525 120.400 0.125 0.000 2.267 479 K HA 0.213 4.528 4.320 -0.007 0.000 0.236 479 K C 1.129 177.771 176.600 0.071 0.000 1.030 479 K CA -0.531 55.838 56.287 0.137 0.000 0.930 479 K CB 0.445 32.986 32.500 0.068 0.000 1.182 479 K HN 0.870 nan 8.250 nan 0.000 0.474 480 E N 1.216 121.469 120.200 0.089 0.000 2.097 480 E HA -0.261 4.085 4.350 -0.007 0.000 0.196 480 E C 0.766 177.349 176.600 -0.029 0.000 1.000 480 E CA 2.075 58.496 56.400 0.035 0.000 0.804 480 E CB 0.067 29.792 29.700 0.040 0.000 0.740 480 E HN 0.591 nan 8.360 nan 0.000 0.454 481 D N -0.217 120.165 120.400 -0.030 0.000 2.363 481 D HA -0.137 4.499 4.640 -0.007 0.000 0.226 481 D C 0.792 177.031 176.300 -0.101 0.000 1.020 481 D CA 0.550 54.517 54.000 -0.056 0.000 0.892 481 D CB -0.138 40.637 40.800 -0.041 0.000 0.900 481 D HN 0.201 nan 8.370 nan 0.000 0.531 482 D N 0.205 120.530 120.400 -0.125 0.000 2.346 482 D HA 0.062 4.698 4.640 -0.007 0.000 0.206 482 D C 2.236 178.343 176.300 -0.321 0.000 1.001 482 D CA -0.021 53.842 54.000 -0.227 0.000 0.871 482 D CB 0.408 41.085 40.800 -0.206 0.000 0.943 482 D HN 0.286 nan 8.370 nan 0.000 0.518 483 L N 0.905 122.010 121.223 -0.197 0.000 2.079 483 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 483 L C 2.192 178.995 176.870 -0.112 0.000 1.081 483 L CA 0.953 55.720 54.840 -0.121 0.000 0.752 483 L CB -0.487 41.511 42.059 -0.102 0.000 0.896 483 L HN 0.015 nan 8.230 nan 0.000 0.433 484 N N 0.133 118.749 118.700 -0.140 0.000 2.272 484 N HA -0.202 4.533 4.740 -0.007 0.000 0.185 484 N C 1.912 177.315 175.510 -0.179 0.000 1.014 484 N CA 1.406 54.383 53.050 -0.122 0.000 0.870 484 N CB 0.009 38.432 38.487 -0.106 0.000 0.975 484 N HN 0.347 nan 8.380 nan 0.000 0.433 485 S N -1.381 114.122 115.700 -0.328 0.000 2.481 485 S HA 0.014 4.480 4.470 -0.007 0.000 0.231 485 S C 0.403 174.737 174.600 -0.444 0.000 0.996 485 S CA -0.083 57.872 58.200 -0.408 0.000 0.942 485 S CB -0.577 62.297 63.200 -0.543 0.000 0.768 485 S HN 0.137 nan 8.310 nan 0.000 0.520 486 F N 3.020 122.815 119.950 -0.260 0.000 2.459 486 F HA 0.544 5.067 4.527 -0.006 0.000 0.346 486 F C 0.906 176.643 175.800 -0.105 0.000 1.128 486 F CA -0.617 57.251 58.000 -0.221 0.000 1.268 486 F CB 0.357 39.098 39.000 -0.432 0.000 1.161 486 F HN 0.226 nan 8.300 nan 0.000 0.583 487 N N 0.460 119.288 118.700 0.214 0.000 2.598 487 N HA 0.281 5.017 4.740 -0.007 0.000 0.263 487 N C 0.187 175.847 175.510 0.250 0.000 1.254 487 N CA 0.016 53.146 53.050 0.134 0.000 0.863 487 N CB 1.866 40.389 38.487 0.060 0.000 1.586 487 N HN 0.558 nan 8.380 nan 0.000 0.491 488 A N 1.017 123.940 122.820 0.172 0.000 2.042 488 A HA -0.196 4.120 4.320 -0.007 0.000 0.222 488 A C 1.860 179.506 177.584 0.103 0.000 1.167 488 A CA 2.807 54.948 52.037 0.174 0.000 0.649 488 A CB -1.169 17.877 19.000 0.077 0.000 0.809 488 A HN 0.857 nan 8.150 nan 0.000 0.457 489 T N -2.633 111.971 114.554 0.082 0.000 3.007 489 T HA -0.113 4.233 4.350 -0.007 0.000 0.270 489 T C 1.093 175.814 174.700 0.036 0.000 1.107 489 T CA 1.289 63.414 62.100 0.041 0.000 1.118 489 T CB -0.447 68.437 68.868 0.027 0.000 0.889 489 T HN 0.421 nan 8.240 nan 0.000 0.506 490 D N 1.705 122.160 120.400 0.092 0.000 2.221 490 D HA -0.011 4.625 4.640 -0.007 0.000 0.204 490 D C 1.745 177.993 176.300 -0.087 0.000 0.982 490 D CA 0.834 54.870 54.000 0.061 0.000 0.857 490 D CB -0.160 40.775 40.800 0.225 0.000 0.934 490 D HN 0.470 nan 8.370 nan 0.000 0.475 491 L N -0.092 121.041 121.223 -0.149 0.000 2.585 491 L HA 0.125 4.461 4.340 -0.007 0.000 0.226 491 L C 2.137 178.948 176.870 -0.099 0.000 1.113 491 L CA -0.110 54.607 54.840 -0.206 0.000 0.876 491 L CB -0.052 41.832 42.059 -0.292 0.000 1.072 491 L HN -0.121 nan 8.230 nan 0.000 0.468 492 K N 1.051 121.417 120.400 -0.057 0.000 2.049 492 K HA -0.243 4.073 4.320 -0.007 0.000 0.219 492 K C 0.679 177.261 176.600 -0.030 0.000 1.056 492 K CA 2.161 58.429 56.287 -0.032 0.000 0.946 492 K CB 0.073 32.562 32.500 -0.017 0.000 0.723 492 K HN 0.300 nan 8.250 nan 0.000 0.453 493 D N -0.086 120.297 120.400 -0.029 0.000 2.463 493 D HA 0.114 4.749 4.640 -0.007 0.000 0.224 493 D C -0.496 175.789 176.300 -0.024 0.000 1.174 493 D CA 0.111 54.099 54.000 -0.022 0.000 0.829 493 D CB 0.355 41.148 40.800 -0.013 0.000 0.993 493 D HN 0.160 nan 8.370 nan 0.000 0.497 494 L N 1.433 122.636 121.223 -0.034 0.000 2.296 494 L HA 0.232 4.567 4.340 -0.007 0.000 0.286 494 L C 1.015 177.875 176.870 -0.018 0.000 1.023 494 L CA -0.594 54.230 54.840 -0.026 0.000 0.812 494 L CB 1.748 43.781 42.059 -0.043 0.000 1.223 494 L HN -0.077 nan 8.230 nan 0.000 0.421 495 S N 0.576 116.272 115.700 -0.006 0.000 2.617 495 S HA 0.071 4.537 4.470 -0.007 0.000 0.259 495 S C 1.327 175.940 174.600 0.022 0.000 1.301 495 S CA -0.125 58.085 58.200 0.016 0.000 0.984 495 S CB 1.295 64.529 63.200 0.057 0.000 0.954 495 S HN 0.745 nan 8.310 nan 0.000 0.572 496 S N 0.400 116.091 115.700 -0.016 0.000 2.383 496 S HA -0.260 4.206 4.470 -0.007 0.000 0.229 496 S C 1.488 176.038 174.600 -0.084 0.000 1.030 496 S CA 1.724 59.868 58.200 -0.093 0.000 1.002 496 S CB -1.280 61.810 63.200 -0.183 0.000 0.829 496 S HN 0.874 nan 8.310 nan 0.000 0.467 497 H N 1.491 120.594 119.070 0.055 0.000 2.387 497 H HA 0.074 4.624 4.556 -0.009 0.000 0.299 497 H C 2.513 177.988 175.328 0.245 0.000 1.090 497 H CA 1.786 57.935 56.048 0.167 0.000 1.332 497 H CB -0.311 29.565 29.762 0.189 0.000 1.386 497 H HN 0.522 nan 8.280 nan 0.000 0.516 498 Q N 0.020 119.955 119.800 0.225 0.000 2.123 498 Q HA -0.046 4.290 4.340 -0.007 0.000 0.199 498 Q C 2.153 178.276 176.000 0.204 0.000 0.966 498 Q CA 0.761 56.701 55.803 0.229 0.000 0.845 498 Q CB 0.108 28.899 28.738 0.089 0.000 0.907 498 Q HN 0.456 nan 8.270 nan 0.000 0.439 499 L N 0.546 121.835 121.223 0.109 0.000 2.017 499 L HA -0.206 4.130 4.340 -0.007 0.000 0.208 499 L C 2.202 179.111 176.870 0.065 0.000 1.073 499 L CA 1.162 56.048 54.840 0.076 0.000 0.745 499 L CB -0.527 41.519 42.059 -0.022 0.000 0.894 499 L HN 0.304 nan 8.230 nan 0.000 0.432 500 N N 0.263 118.988 118.700 0.042 0.000 2.104 500 N HA -0.268 4.468 4.740 -0.007 0.000 0.190 500 N C 1.771 177.318 175.510 0.061 0.000 1.024 500 N CA 1.600 54.665 53.050 0.026 0.000 0.853 500 N CB 0.033 38.552 38.487 0.053 0.000 1.008 500 N HN 0.199 nan 8.380 nan 0.000 0.424 501 E N -0.485 119.814 120.200 0.165 0.000 2.072 501 E HA -0.131 4.215 4.350 -0.007 0.000 0.191 501 E C 1.720 178.387 176.600 0.112 0.000 0.985 501 E CA 0.796 57.270 56.400 0.125 0.000 0.801 501 E CB -0.664 29.159 29.700 0.205 0.000 0.750 501 E HN 0.454 nan 8.360 nan 0.000 0.452 502 F N 0.765 120.745 119.950 0.049 0.000 2.091 502 F HA -0.198 4.325 4.527 -0.007 0.000 0.299 502 F C 1.743 177.535 175.800 -0.015 0.000 1.103 502 F CA 1.692 59.710 58.000 0.031 0.000 1.228 502 F CB -0.397 38.623 39.000 0.033 0.000 0.984 502 F HN 0.083 nan 8.300 nan 0.000 0.477 503 L N -0.226 120.806 121.223 -0.319 0.000 2.093 503 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 503 L C 2.824 179.515 176.870 -0.298 0.000 1.085 503 L CA 1.039 55.622 54.840 -0.428 0.000 0.755 503 L CB -1.129 40.755 42.059 -0.291 0.000 0.904 503 L HN 0.263 nan 8.230 nan 0.000 0.435 504 A N -0.679 122.035 122.820 -0.177 0.000 1.877 504 A HA -0.224 4.092 4.320 -0.007 0.000 0.216 504 A C 2.262 179.763 177.584 -0.137 0.000 1.186 504 A CA 1.339 53.299 52.037 -0.130 0.000 0.620 504 A CB -0.408 18.546 19.000 -0.077 0.000 0.822 504 A HN 0.381 nan 8.150 nan 0.000 0.443 505 Q N -0.571 119.151 119.800 -0.131 0.000 2.084 505 Q HA -0.130 4.206 4.340 -0.007 0.000 0.202 505 Q C 2.206 178.122 176.000 -0.139 0.000 0.978 505 Q CA 2.091 57.837 55.803 -0.096 0.000 0.844 505 Q CB -0.848 27.872 28.738 -0.030 0.000 0.898 505 Q HN 0.693 nan 8.270 nan 0.000 0.426 506 T N 1.772 116.165 114.554 -0.269 0.000 2.812 506 T HA -0.093 4.253 4.350 -0.007 0.000 0.264 506 T C 1.882 176.468 174.700 -0.190 0.000 1.042 506 T CA 0.687 62.629 62.100 -0.264 0.000 1.140 506 T CB -0.268 68.297 68.868 -0.504 0.000 0.870 506 T HN 0.094 nan 8.240 nan 0.000 0.445 507 L N 1.482 122.580 121.223 -0.207 0.000 2.127 507 L HA -0.079 4.257 4.340 -0.007 0.000 0.211 507 L C 2.338 179.126 176.870 -0.137 0.000 1.089 507 L CA 1.682 56.415 54.840 -0.178 0.000 0.757 507 L CB -0.715 41.223 42.059 -0.202 0.000 0.899 507 L HN 0.253 nan 8.230 nan 0.000 0.434 508 Q N -0.870 118.861 119.800 -0.115 0.000 2.291 508 Q HA -0.181 4.155 4.340 -0.007 0.000 0.206 508 Q C 1.415 177.373 176.000 -0.070 0.000 0.976 508 Q CA 1.260 57.012 55.803 -0.085 0.000 0.875 508 Q CB 0.033 28.733 28.738 -0.064 0.000 0.927 508 Q HN 0.399 nan 8.270 nan 0.000 0.450 509 R N -0.568 119.889 120.500 -0.072 0.000 2.432 509 R HA 0.264 4.600 4.340 -0.007 0.000 0.260 509 R C -0.261 175.997 176.300 -0.070 0.000 0.935 509 R CA 0.025 56.092 56.100 -0.055 0.000 1.080 509 R CB 0.631 30.915 30.300 -0.028 0.000 1.155 509 R HN 0.045 nan 8.270 nan 0.000 0.531 510 A N 2.441 125.204 122.820 -0.095 0.000 2.498 510 A HA 0.336 4.652 4.320 -0.007 0.000 0.239 510 A C -1.836 175.686 177.584 -0.104 0.000 1.068 510 A CA -0.873 51.097 52.037 -0.112 0.000 0.766 510 A CB -0.249 18.666 19.000 -0.141 0.000 1.003 510 A HN 0.033 nan 8.150 nan 0.000 0.497 511 P HA 0.505 nan 4.420 nan 0.000 0.276 511 P C -0.948 176.281 177.300 -0.119 0.000 1.244 511 P CA -0.398 62.624 63.100 -0.129 0.000 0.801 511 P CB 0.758 32.376 31.700 -0.135 0.000 1.006 512 L N 2.833 123.978 121.223 -0.129 0.000 2.358 512 L HA 0.534 4.870 4.340 -0.007 0.000 0.268 512 L C -2.144 174.619 176.870 -0.178 0.000 1.032 512 L CA -2.171 52.581 54.840 -0.146 0.000 0.805 512 L CB 0.360 42.368 42.059 -0.085 0.000 1.253 512 L HN 0.280 nan 8.230 nan 0.000 0.452 513 P HA 0.001 nan 4.420 nan 0.000 0.267 513 P C 0.510 177.740 177.300 -0.116 0.000 1.200 513 P CA -0.271 62.712 63.100 -0.196 0.000 0.772 513 P CB 0.485 32.028 31.700 -0.263 0.000 0.855 514 L N 3.443 124.599 121.223 -0.112 0.000 2.046 514 L HA -0.062 4.274 4.340 -0.007 0.000 0.208 514 L C 2.220 178.977 176.870 -0.189 0.000 1.077 514 L CA 2.533 57.267 54.840 -0.177 0.000 0.747 514 L CB -1.607 40.358 42.059 -0.157 0.000 0.896 514 L HN 0.533 nan 8.230 nan 0.000 0.432 515 G N -1.903 106.862 108.800 -0.058 0.000 2.442 515 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.219 515 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.219 515 G C 1.318 176.271 174.900 0.088 0.000 1.141 515 G CA 1.140 46.238 45.100 -0.002 0.000 0.763 515 G HN 0.541 nan 8.290 nan 0.000 0.554 516 H N 0.297 119.369 119.070 0.003 0.000 2.321 516 H HA -0.007 4.545 4.556 -0.007 0.000 0.300 516 H C 2.645 177.988 175.328 0.024 0.000 1.087 516 H CA 1.010 57.147 56.048 0.148 0.000 1.319 516 H CB -0.177 29.709 29.762 0.208 0.000 1.379 516 H HN 0.212 nan 8.280 nan 0.000 0.501 517 I N 0.922 121.497 120.570 0.008 0.000 2.252 517 I HA -0.199 3.967 4.170 -0.007 0.000 0.245 517 I C 1.991 177.952 176.117 -0.261 0.000 1.102 517 I CA 1.242 62.480 61.300 -0.104 0.000 1.385 517 I CB -0.840 37.040 38.000 -0.200 0.000 1.064 517 I HN 0.236 nan 8.210 nan 0.000 0.414 518 K N 0.183 120.256 120.400 -0.544 0.000 2.097 518 K HA -0.221 4.095 4.320 -0.007 0.000 0.206 518 K C 2.220 178.709 176.600 -0.185 0.000 1.049 518 K CA 1.283 57.199 56.287 -0.617 0.000 0.933 518 K CB -0.152 32.008 32.500 -0.566 0.000 0.717 518 K HN 0.044 nan 8.250 nan 0.000 0.442 519 R N 1.369 121.822 120.500 -0.077 0.000 2.075 519 R HA -0.021 4.315 4.340 -0.007 0.000 0.232 519 R C 2.095 178.364 176.300 -0.051 0.000 1.126 519 R CA 1.398 57.505 56.100 0.012 0.000 0.963 519 R CB -0.356 30.021 30.300 0.128 0.000 0.858 519 R HN 0.154 nan 8.270 nan 0.000 0.435 520 M N 0.008 119.505 119.600 -0.172 0.000 2.108 520 M HA -0.233 4.243 4.480 -0.007 0.000 0.261 520 M C 2.074 178.119 176.300 -0.425 0.000 1.066 520 M CA 2.145 57.112 55.300 -0.555 0.000 1.107 520 M CB -0.125 32.131 32.600 -0.574 0.000 1.356 520 M HN 0.226 nan 8.290 nan 0.000 0.406 521 Q N 0.686 120.455 119.800 -0.052 0.000 2.084 521 Q HA -0.235 4.101 4.340 -0.007 0.000 0.202 521 Q C 1.673 177.651 176.000 -0.038 0.000 0.978 521 Q CA 2.358 58.198 55.803 0.062 0.000 0.844 521 Q CB -0.407 28.665 28.738 0.557 0.000 0.898 521 Q HN 0.663 nan 8.270 nan 0.000 0.426 522 E N -0.851 119.332 120.200 -0.028 0.000 2.058 522 E HA -0.178 4.168 4.350 -0.007 0.000 0.194 522 E C 1.695 178.241 176.600 -0.089 0.000 0.997 522 E CA 2.093 58.476 56.400 -0.027 0.000 0.801 522 E CB 0.033 29.725 29.700 -0.014 0.000 0.746 522 E HN 0.396 nan 8.360 nan 0.000 0.450 523 V N -2.092 117.701 119.914 -0.201 0.000 2.949 523 V HA 0.009 4.125 4.120 -0.007 0.000 0.245 523 V C 1.533 177.527 176.094 -0.167 0.000 1.086 523 V CA 0.609 62.783 62.300 -0.209 0.000 1.097 523 V CB -0.489 31.180 31.823 -0.258 0.000 0.762 523 V HN 0.184 nan 8.190 nan 0.000 0.470 524 Y N 0.559 120.632 120.300 -0.378 0.000 2.481 524 Y HA 0.377 4.923 4.550 -0.007 0.000 0.258 524 Y C 1.392 176.934 175.900 -0.595 0.000 1.103 524 Y CA -0.708 56.999 58.100 -0.656 0.000 1.287 524 Y CB -1.081 36.546 38.460 -1.387 0.000 1.108 524 Y HN 0.464 nan 8.280 nan 0.000 0.529 525 N N 0.350 118.877 118.700 -0.287 0.000 2.705 525 N HA -0.251 4.485 4.740 -0.007 0.000 0.255 525 N C -0.055 175.361 175.510 -0.156 0.000 1.008 525 N CA -0.156 52.802 53.050 -0.153 0.000 0.742 525 N CB -0.879 37.574 38.487 -0.057 0.000 0.906 525 N HN 0.074 nan 8.380 nan 0.000 0.541 526 F N 0.443 120.144 119.950 -0.415 0.000 2.333 526 F HA -0.049 4.475 4.527 -0.005 0.000 0.300 526 F C 2.190 177.755 175.800 -0.393 0.000 1.083 526 F CA 0.606 58.195 58.000 -0.685 0.000 1.395 526 F CB -0.409 37.590 39.000 -1.669 0.000 1.056 526 F HN 0.290 nan 8.300 nan 0.000 0.529 527 N N 0.345 119.119 118.700 0.124 0.000 2.272 527 N HA -0.148 4.588 4.740 -0.007 0.000 0.185 527 N C 1.929 177.521 175.510 0.137 0.000 1.014 527 N CA 1.207 54.424 53.050 0.279 0.000 0.870 527 N CB -0.425 38.218 38.487 0.260 0.000 0.975 527 N HN 0.260 nan 8.380 nan 0.000 0.433 528 A N 0.045 122.912 122.820 0.079 0.000 2.169 528 A HA 0.163 4.479 4.320 -0.007 0.000 0.212 528 A C 0.899 178.507 177.584 0.041 0.000 1.153 528 A CA -0.093 51.974 52.037 0.049 0.000 0.756 528 A CB -0.040 18.979 19.000 0.031 0.000 0.813 528 A HN 0.138 nan 8.150 nan 0.000 0.471 529 I N 1.213 121.812 120.570 0.048 0.000 2.416 529 I HA 0.080 4.246 4.170 -0.007 0.000 0.288 529 I C 0.216 176.342 176.117 0.016 0.000 1.051 529 I CA -0.347 60.968 61.300 0.024 0.000 1.375 529 I CB 0.847 38.852 38.000 0.008 0.000 1.407 529 I HN 0.190 nan 8.210 nan 0.000 0.516 530 N N 4.046 122.748 118.700 0.003 0.000 2.236 530 N HA -0.019 4.716 4.740 -0.007 0.000 0.196 530 N C 0.448 175.948 175.510 -0.018 0.000 1.114 530 N CA 0.057 53.104 53.050 -0.004 0.000 0.859 530 N CB 0.093 38.580 38.487 -0.001 0.000 0.982 530 N HN 0.569 nan 8.380 nan 0.000 0.493 531 N N 2.039 120.725 118.700 -0.023 0.000 2.365 531 N HA -0.079 4.657 4.740 -0.007 0.000 0.265 531 N C 1.250 176.727 175.510 -0.054 0.000 1.288 531 N CA 0.265 53.297 53.050 -0.029 0.000 0.869 531 N CB 0.831 39.292 38.487 -0.043 0.000 1.071 531 N HN 0.149 nan 8.380 nan 0.000 0.480 532 S N 3.701 119.369 115.700 -0.054 0.000 2.368 532 S HA -0.108 4.358 4.470 -0.007 0.000 0.224 532 S C 1.287 175.688 174.600 -0.332 0.000 1.029 532 S CA 0.620 58.698 58.200 -0.203 0.000 0.988 532 S CB -0.080 63.055 63.200 -0.109 0.000 0.838 532 S HN 0.614 nan 8.310 nan 0.000 0.462 533 E N 1.579 121.744 120.200 -0.058 0.000 2.058 533 E HA -0.070 4.276 4.350 -0.007 0.000 0.194 533 E C 2.166 178.787 176.600 0.036 0.000 0.997 533 E CA 1.345 57.791 56.400 0.077 0.000 0.801 533 E CB -0.492 29.297 29.700 0.149 0.000 0.746 533 E HN 0.620 nan 8.360 nan 0.000 0.450 534 I N 0.558 121.106 120.570 -0.036 0.000 2.202 534 I HA -0.252 3.914 4.170 -0.007 0.000 0.242 534 I C 2.865 178.941 176.117 -0.067 0.000 1.091 534 I CA 1.027 62.271 61.300 -0.092 0.000 1.368 534 I CB -0.250 37.661 38.000 -0.148 0.000 1.058 534 I HN 0.019 nan 8.210 nan 0.000 0.410 535 R N 0.613 121.083 120.500 -0.050 0.000 2.081 535 R HA -0.238 4.098 4.340 -0.007 0.000 0.235 535 R C 2.457 178.754 176.300 -0.005 0.000 1.131 535 R CA 1.756 57.867 56.100 0.019 0.000 0.960 535 R CB -0.449 29.844 30.300 -0.013 0.000 0.856 535 R HN 0.219 nan 8.270 nan 0.000 0.436 536 F N 1.612 121.378 119.950 -0.306 0.000 2.043 536 F HA -0.292 4.236 4.527 0.001 0.000 0.297 536 F C 2.131 177.843 175.800 -0.147 0.000 1.118 536 F CA 2.056 59.864 58.000 -0.320 0.000 1.202 536 F CB -0.351 38.328 39.000 -0.535 0.000 0.965 536 F HN -0.048 nan 8.300 nan 0.000 0.482 537 R N -0.517 119.801 120.500 -0.304 0.000 2.092 537 R HA -0.220 4.115 4.340 -0.007 0.000 0.231 537 R C 2.418 178.581 176.300 -0.229 0.000 1.119 537 R CA 1.631 57.494 56.100 -0.396 0.000 0.970 537 R CB -1.162 29.018 30.300 -0.201 0.000 0.864 537 R HN 0.683 nan 8.270 nan 0.000 0.440 538 W N 1.729 122.845 121.300 -0.307 0.000 2.333 538 W HA -0.214 4.441 4.660 -0.009 0.000 0.316 538 W C 1.367 177.792 176.519 -0.157 0.000 1.215 538 W CA 1.217 58.432 57.345 -0.218 0.000 1.278 538 W CB -0.196 29.156 29.460 -0.180 0.000 1.154 538 W HN 0.067 nan 8.180 nan 0.000 0.486 539 L N 0.689 121.708 121.223 -0.339 0.000 2.083 539 L HA -0.223 4.113 4.340 -0.007 0.000 0.209 539 L C 2.871 179.494 176.870 -0.413 0.000 1.083 539 L CA 1.381 55.947 54.840 -0.456 0.000 0.752 539 L CB -0.887 41.010 42.059 -0.269 0.000 0.899 539 L HN -0.030 nan 8.230 nan 0.000 0.433 540 R N -0.217 120.034 120.500 -0.414 0.000 2.081 540 R HA -0.184 4.151 4.340 -0.007 0.000 0.235 540 R C 2.252 178.349 176.300 -0.338 0.000 1.131 540 R CA 1.339 57.205 56.100 -0.389 0.000 0.960 540 R CB -0.539 29.451 30.300 -0.518 0.000 0.856 540 R HN 0.207 nan 8.270 nan 0.000 0.436 541 L N 0.599 121.619 121.223 -0.337 0.000 2.083 541 L HA -0.167 4.169 4.340 -0.007 0.000 0.209 541 L C 2.147 178.823 176.870 -0.324 0.000 1.083 541 L CA 1.637 56.309 54.840 -0.279 0.000 0.752 541 L CB -0.422 41.528 42.059 -0.182 0.000 0.899 541 L HN 0.166 nan 8.230 nan 0.000 0.433 542 C N -0.475 118.543 119.300 -0.469 0.000 2.432 542 C HA -0.132 4.323 4.460 -0.007 0.000 0.277 542 C C 2.685 177.518 174.990 -0.261 0.000 1.249 542 C CA 0.572 59.362 59.018 -0.380 0.000 1.725 542 C CB -0.880 26.535 27.740 -0.542 0.000 2.028 542 C HN 0.555 nan 8.230 nan 0.000 0.477 543 I N 0.751 121.142 120.570 -0.298 0.000 2.202 543 I HA -0.176 3.990 4.170 -0.007 0.000 0.242 543 I C 2.543 178.398 176.117 -0.437 0.000 1.091 543 I CA 1.640 62.757 61.300 -0.305 0.000 1.368 543 I CB -1.639 36.257 38.000 -0.174 0.000 1.058 543 I HN 0.511 nan 8.210 nan 0.000 0.410 544 Q N 0.087 119.697 119.800 -0.317 0.000 2.291 544 Q HA -0.093 4.243 4.340 -0.007 0.000 0.206 544 Q C 1.745 177.568 176.000 -0.295 0.000 0.976 544 Q CA 1.234 56.869 55.803 -0.280 0.000 0.875 544 Q CB -0.063 28.548 28.738 -0.211 0.000 0.927 544 Q HN 0.368 nan 8.270 nan 0.000 0.450 545 S N 0.177 115.701 115.700 -0.294 0.000 2.597 545 S HA 0.102 4.568 4.470 -0.007 0.000 0.224 545 S C -0.248 174.183 174.600 -0.283 0.000 0.955 545 S CA -0.132 57.921 58.200 -0.245 0.000 0.933 545 S CB 0.265 63.351 63.200 -0.190 0.000 0.788 545 S HN 0.267 nan 8.310 nan 0.000 0.488 546 K N 0.214 120.298 120.400 -0.527 0.000 3.161 546 K HA -0.171 4.145 4.320 -0.007 0.000 0.270 546 K C -0.950 175.565 176.600 -0.141 0.000 1.115 546 K CA 0.426 56.252 56.287 -0.767 0.000 0.789 546 K CB -1.624 30.646 32.500 -0.382 0.000 1.256 546 K HN 0.478 nan 8.250 nan 0.000 0.492 547 W N 2.742 123.879 121.300 -0.272 0.000 2.357 547 W HA 0.194 4.850 4.660 -0.007 0.000 0.317 547 W C 1.001 177.577 176.519 0.095 0.000 1.101 547 W CA -0.880 56.428 57.345 -0.062 0.000 1.380 547 W CB 0.182 29.565 29.460 -0.129 0.000 1.266 547 W HN 0.134 nan 8.180 nan 0.000 0.419 548 E N 2.020 122.460 120.200 0.400 0.000 2.153 548 E HA -0.242 4.104 4.350 -0.007 0.000 0.194 548 E C 1.122 177.649 176.600 -0.123 0.000 0.988 548 E CA 1.659 58.173 56.400 0.190 0.000 0.811 548 E CB 0.274 30.067 29.700 0.156 0.000 0.746 548 E HN 0.407 nan 8.360 nan 0.000 0.466 549 D N 0.526 120.658 120.400 -0.447 0.000 2.190 549 D HA -0.158 4.478 4.640 -0.007 0.000 0.200 549 D C 1.655 177.598 176.300 -0.596 0.000 0.992 549 D CA 1.244 54.864 54.000 -0.634 0.000 0.854 549 D CB -0.169 39.993 40.800 -1.064 0.000 0.936 549 D HN 0.201 nan 8.370 nan 0.000 0.462 550 A N -0.109 122.341 122.820 -0.616 0.000 2.119 550 A HA 0.016 4.332 4.320 -0.007 0.000 0.216 550 A C 2.153 179.602 177.584 -0.224 0.000 1.152 550 A CA 0.144 51.928 52.037 -0.423 0.000 0.708 550 A CB -0.452 18.314 19.000 -0.391 0.000 0.805 550 A HN 0.169 nan 8.150 nan 0.000 0.460 551 I N 0.861 121.350 120.570 -0.136 0.000 2.118 551 I HA -0.197 3.969 4.170 -0.007 0.000 0.241 551 I C -0.283 175.766 176.117 -0.114 0.000 1.070 551 I CA 1.754 63.008 61.300 -0.077 0.000 1.327 551 I CB -1.063 36.905 38.000 -0.054 0.000 1.034 551 I HN 0.245 nan 8.210 nan 0.000 0.405 552 P HA -0.146 nan 4.420 nan 0.000 0.218 552 P C 1.930 179.162 177.300 -0.114 0.000 1.149 552 P CA 1.557 64.594 63.100 -0.105 0.000 0.817 552 P CB -0.061 31.582 31.700 -0.095 0.000 0.785 553 L N -0.496 120.645 121.223 -0.136 0.000 2.027 553 L HA -0.103 4.232 4.340 -0.007 0.000 0.206 553 L C 2.781 179.573 176.870 -0.131 0.000 1.074 553 L CA 1.689 56.455 54.840 -0.123 0.000 0.745 553 L CB -1.357 40.620 42.059 -0.138 0.000 0.898 553 L HN -0.049 nan 8.230 nan 0.000 0.433 554 A N 0.168 122.895 122.820 -0.156 0.000 1.898 554 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 554 A C 2.275 179.732 177.584 -0.211 0.000 1.181 554 A CA 1.282 53.217 52.037 -0.170 0.000 0.620 554 A CB -0.629 18.271 19.000 -0.166 0.000 0.819 554 A HN 0.333 nan 8.150 nan 0.000 0.442 555 L N -0.592 120.510 121.223 -0.202 0.000 2.046 555 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 555 L C 2.656 179.398 176.870 -0.214 0.000 1.077 555 L CA 1.933 56.626 54.840 -0.245 0.000 0.747 555 L CB -0.349 41.616 42.059 -0.156 0.000 0.896 555 L HN 0.503 nan 8.230 nan 0.000 0.432 556 K N 0.352 120.668 120.400 -0.141 0.000 2.026 556 K HA -0.239 4.077 4.320 -0.007 0.000 0.208 556 K C 2.241 178.780 176.600 -0.102 0.000 1.048 556 K CA 1.675 57.901 56.287 -0.100 0.000 0.929 556 K CB -0.118 32.341 32.500 -0.067 0.000 0.713 556 K HN 0.146 nan 8.250 nan 0.000 0.439 557 M N 0.305 119.840 119.600 -0.107 0.000 2.229 557 M HA -0.102 4.374 4.480 -0.007 0.000 0.264 557 M C 1.951 178.199 176.300 -0.088 0.000 1.063 557 M CA 1.608 56.859 55.300 -0.082 0.000 1.114 557 M CB -0.060 32.492 32.600 -0.080 0.000 1.387 557 M HN 0.296 nan 8.290 nan 0.000 0.420 558 A N -0.340 122.370 122.820 -0.184 0.000 1.972 558 A HA -0.148 4.168 4.320 -0.007 0.000 0.219 558 A C 2.069 179.577 177.584 -0.127 0.000 1.169 558 A CA 2.113 54.000 52.037 -0.251 0.000 0.635 558 A CB -0.965 17.599 19.000 -0.727 0.000 0.810 558 A HN 0.689 nan 8.150 nan 0.000 0.446 559 T N -3.884 110.578 114.554 -0.153 0.000 3.000 559 T HA 0.162 4.508 4.350 -0.007 0.000 0.248 559 T C 1.372 176.050 174.700 -0.037 0.000 1.034 559 T CA 0.696 62.721 62.100 -0.124 0.000 1.060 559 T CB -0.050 68.579 68.868 -0.397 0.000 0.983 559 T HN 0.498 nan 8.240 nan 0.000 0.482 560 E N 1.190 121.376 120.200 -0.024 0.000 2.427 560 E HA 0.049 4.395 4.350 -0.007 0.000 0.196 560 E C 0.497 177.121 176.600 0.040 0.000 1.028 560 E CA 0.390 56.801 56.400 0.018 0.000 0.864 560 E CB 0.129 29.834 29.700 0.007 0.000 0.813 560 E HN 0.738 nan 8.360 nan 0.000 0.514 561 Q N -2.098 117.731 119.800 0.048 0.000 2.553 561 Q HA 0.533 4.869 4.340 -0.007 0.000 0.293 561 Q C 0.149 176.197 176.000 0.080 0.000 1.038 561 Q CA -0.831 55.016 55.803 0.073 0.000 0.777 561 Q CB 1.095 29.890 28.738 0.095 0.000 1.487 561 Q HN -0.061 nan 8.270 nan 0.000 0.426 562 G N -0.279 108.561 108.800 0.066 0.000 3.979 562 G HA2 0.120 4.076 3.960 -0.007 0.000 0.287 562 G HA3 0.120 4.076 3.960 -0.007 0.000 0.287 562 G C -0.491 174.366 174.900 -0.071 0.000 1.011 562 G CA -0.528 44.593 45.100 0.035 0.000 0.818 562 G HN 0.450 nan 8.290 nan 0.000 0.470 563 R N 0.858 121.312 120.500 -0.076 0.000 2.458 563 R HA 0.208 4.544 4.340 -0.007 0.000 0.303 563 R C 1.510 177.625 176.300 -0.310 0.000 1.013 563 R CA -0.182 55.766 56.100 -0.254 0.000 1.026 563 R CB 0.266 30.376 30.300 -0.316 0.000 0.948 563 R HN 0.155 nan 8.270 nan 0.000 0.417 564 M N 3.549 122.909 119.600 -0.400 0.000 2.159 564 M HA -0.209 4.267 4.480 -0.007 0.000 0.263 564 M C 2.029 178.178 176.300 -0.253 0.000 1.063 564 M CA 1.653 56.777 55.300 -0.294 0.000 1.110 564 M CB -0.249 32.134 32.600 -0.361 0.000 1.374 564 M HN 0.643 nan 8.290 nan 0.000 0.411 565 K N 0.314 120.473 120.400 -0.400 0.000 2.127 565 K HA -0.209 4.107 4.320 -0.007 0.000 0.208 565 K C 1.329 177.580 176.600 -0.581 0.000 1.047 565 K CA 1.725 57.706 56.287 -0.510 0.000 0.927 565 K CB 0.061 32.057 32.500 -0.840 0.000 0.716 565 K HN 0.183 nan 8.250 nan 0.000 0.450 566 F N -0.715 118.952 119.950 -0.472 0.000 2.419 566 F HA 0.106 4.635 4.527 0.004 0.000 0.283 566 F C 2.488 178.241 175.800 -0.080 0.000 1.044 566 F CA 0.499 58.178 58.000 -0.535 0.000 1.376 566 F CB -0.933 37.824 39.000 -0.406 0.000 1.131 566 F HN -0.118 nan 8.300 nan 0.000 0.585 567 T N 0.811 115.446 114.554 0.135 0.000 2.746 567 T HA -0.132 4.214 4.350 -0.007 0.000 0.267 567 T C 2.149 176.989 174.700 0.233 0.000 1.039 567 T CA 1.411 63.614 62.100 0.172 0.000 1.142 567 T CB -0.170 68.800 68.868 0.170 0.000 0.866 567 T HN 0.108 nan 8.240 nan 0.000 0.444 568 R N 0.753 121.337 120.500 0.140 0.000 2.070 568 R HA -0.067 4.269 4.340 -0.007 0.000 0.233 568 R C -0.492 175.902 176.300 0.158 0.000 1.137 568 R CA 1.550 57.730 56.100 0.133 0.000 0.945 568 R CB -1.391 28.934 30.300 0.041 0.000 0.845 568 R HN 0.360 nan 8.270 nan 0.000 0.430 569 P HA -0.079 nan 4.420 nan 0.000 0.221 569 P C 1.092 178.487 177.300 0.157 0.000 1.150 569 P CA 1.048 64.260 63.100 0.187 0.000 0.800 569 P CB 0.032 31.920 31.700 0.314 0.000 0.787 570 L N -2.484 118.856 121.223 0.195 0.000 2.027 570 L HA -0.139 4.197 4.340 -0.007 0.000 0.206 570 L C 2.294 179.148 176.870 -0.025 0.000 1.074 570 L CA 1.395 56.259 54.840 0.040 0.000 0.745 570 L CB -0.974 41.076 42.059 -0.015 0.000 0.898 570 L HN -0.108 nan 8.230 nan 0.000 0.433 571 F N 0.616 120.580 119.950 0.022 0.000 2.126 571 F HA -0.248 4.273 4.527 -0.009 0.000 0.299 571 F C 2.583 178.368 175.800 -0.025 0.000 1.096 571 F CA 1.524 59.515 58.000 -0.015 0.000 1.255 571 F CB -0.387 38.588 39.000 -0.042 0.000 0.997 571 F HN -0.065 nan 8.300 nan 0.000 0.479 572 K N -0.168 120.331 120.400 0.164 0.000 2.057 572 K HA -0.178 4.138 4.320 -0.007 0.000 0.207 572 K C 1.715 178.356 176.600 0.068 0.000 1.049 572 K CA 1.680 58.019 56.287 0.086 0.000 0.931 572 K CB -0.328 32.200 32.500 0.046 0.000 0.714 572 K HN 0.159 nan 8.250 nan 0.000 0.440 573 D N 0.978 121.403 120.400 0.041 0.000 2.097 573 D HA -0.124 4.512 4.640 -0.007 0.000 0.195 573 D C 1.880 178.221 176.300 0.069 0.000 0.989 573 D CA 0.954 54.961 54.000 0.012 0.000 0.827 573 D CB -0.180 40.587 40.800 -0.054 0.000 0.966 573 D HN 0.085 nan 8.370 nan 0.000 0.456 574 L N 0.347 121.609 121.223 0.066 0.000 2.191 574 L HA -0.109 4.227 4.340 -0.007 0.000 0.212 574 L C 2.364 179.312 176.870 0.131 0.000 1.103 574 L CA 0.938 55.837 54.840 0.099 0.000 0.769 574 L CB -0.299 41.763 42.059 0.006 0.000 0.908 574 L HN -0.011 nan 8.230 nan 0.000 0.438 575 A N -0.131 122.765 122.820 0.126 0.000 1.929 575 A HA -0.051 4.265 4.320 -0.007 0.000 0.216 575 A C 2.492 180.242 177.584 0.275 0.000 1.176 575 A CA 1.396 53.528 52.037 0.159 0.000 0.628 575 A CB -0.530 18.536 19.000 0.110 0.000 0.816 575 A HN 0.361 nan 8.150 nan 0.000 0.444 576 A N -1.368 121.561 122.820 0.182 0.000 2.014 576 A HA 0.172 4.488 4.320 -0.007 0.000 0.218 576 A C 0.782 178.492 177.584 0.210 0.000 1.163 576 A CA 0.320 52.447 52.037 0.150 0.000 0.652 576 A CB -0.368 18.676 19.000 0.073 0.000 0.808 576 A HN 0.451 nan 8.150 nan 0.000 0.449 577 F N 2.529 122.504 119.950 0.041 0.000 2.444 577 F HA 0.253 4.776 4.527 -0.007 0.000 0.360 577 F C 1.004 176.837 175.800 0.056 0.000 1.106 577 F CA -1.730 56.286 58.000 0.026 0.000 1.170 577 F CB 0.505 39.507 39.000 0.004 0.000 1.113 577 F HN 0.363 nan 8.300 nan 0.000 0.521 578 D N 4.313 124.845 120.400 0.219 0.000 2.158 578 D HA -0.240 4.396 4.640 -0.007 0.000 0.197 578 D C 1.279 177.474 176.300 -0.176 0.000 0.995 578 D CA 1.495 55.501 54.000 0.011 0.000 0.846 578 D CB -0.226 40.586 40.800 0.020 0.000 0.941 578 D HN 0.466 nan 8.370 nan 0.000 0.456 579 K N 0.058 120.119 120.400 -0.565 0.000 2.288 579 K HA 0.020 4.336 4.320 -0.007 0.000 0.201 579 K C 1.943 178.250 176.600 -0.488 0.000 1.048 579 K CA 1.170 57.094 56.287 -0.604 0.000 0.956 579 K CB 0.016 31.995 32.500 -0.868 0.000 0.746 579 K HN 0.418 nan 8.250 nan 0.000 0.461 580 S N -0.768 114.633 115.700 -0.498 0.000 2.540 580 S HA 0.003 4.469 4.470 -0.007 0.000 0.222 580 S C 1.666 176.238 174.600 -0.046 0.000 1.008 580 S CA -0.366 57.707 58.200 -0.212 0.000 0.939 580 S CB -0.222 62.897 63.200 -0.135 0.000 0.865 580 S HN 0.277 nan 8.310 nan 0.000 0.499 581 H N 2.726 121.751 119.070 -0.075 0.000 2.289 581 H HA -0.148 4.404 4.556 -0.006 0.000 0.296 581 H C 0.928 176.265 175.328 0.015 0.000 1.091 581 H CA 2.453 58.500 56.048 -0.001 0.000 1.274 581 H CB -0.400 29.363 29.762 0.001 0.000 1.364 581 H HN 0.340 nan 8.280 nan 0.000 0.490 582 D N 0.455 120.904 120.400 0.082 0.000 2.144 582 D HA -0.121 4.515 4.640 -0.007 0.000 0.200 582 D C 2.504 178.795 176.300 -0.014 0.000 0.978 582 D CA 0.793 54.817 54.000 0.040 0.000 0.833 582 D CB -0.394 40.457 40.800 0.086 0.000 0.961 582 D HN 0.530 nan 8.370 nan 0.000 0.470 583 Q N 0.367 120.161 119.800 -0.011 0.000 2.096 583 Q HA -0.130 4.206 4.340 -0.007 0.000 0.204 583 Q C 2.225 178.252 176.000 0.045 0.000 0.982 583 Q CA 1.606 57.413 55.803 0.007 0.000 0.850 583 Q CB -0.152 28.575 28.738 -0.017 0.000 0.901 583 Q HN 0.249 nan 8.270 nan 0.000 0.422 584 A N 0.155 122.991 122.820 0.027 0.000 1.865 584 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 584 A C 2.318 180.015 177.584 0.188 0.000 1.191 584 A CA 1.704 53.829 52.037 0.147 0.000 0.623 584 A CB -0.867 18.189 19.000 0.093 0.000 0.826 584 A HN 0.237 nan 8.150 nan 0.000 0.444 585 V N -0.079 119.826 119.914 -0.015 0.000 2.343 585 V HA -0.252 3.864 4.120 -0.007 0.000 0.247 585 V C 2.653 178.807 176.094 0.101 0.000 1.051 585 V CA 2.315 64.617 62.300 0.003 0.000 1.036 585 V CB -0.845 30.913 31.823 -0.107 0.000 0.654 585 V HN 0.669 nan 8.190 nan 0.000 0.451 586 R N -0.110 120.434 120.500 0.074 0.000 2.081 586 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 586 R C 2.327 178.703 176.300 0.127 0.000 1.131 586 R CA 2.129 58.276 56.100 0.079 0.000 0.960 586 R CB -0.436 29.898 30.300 0.056 0.000 0.856 586 R HN 0.541 nan 8.270 nan 0.000 0.436 587 T N 0.007 114.681 114.554 0.200 0.000 2.777 587 T HA -0.170 4.176 4.350 -0.007 0.000 0.266 587 T C 1.280 176.191 174.700 0.353 0.000 1.040 587 T CA 1.355 63.636 62.100 0.302 0.000 1.141 587 T CB -0.451 68.598 68.868 0.302 0.000 0.868 587 T HN 0.372 nan 8.240 nan 0.000 0.444 588 Y N 2.156 122.534 120.300 0.130 0.000 2.097 588 Y HA -0.214 4.331 4.550 -0.009 0.000 0.282 588 Y C 2.486 178.369 175.900 -0.029 0.000 1.152 588 Y CA 1.449 59.465 58.100 -0.140 0.000 1.136 588 Y CB -0.594 37.616 38.460 -0.416 0.000 0.975 588 Y HN 0.221 nan 8.280 nan 0.000 0.498 589 Q N -0.007 119.696 119.800 -0.162 0.000 2.096 589 Q HA -0.232 4.104 4.340 -0.007 0.000 0.204 589 Q C 2.119 178.008 176.000 -0.184 0.000 0.982 589 Q CA 2.104 57.769 55.803 -0.231 0.000 0.850 589 Q CB -0.218 28.487 28.738 -0.054 0.000 0.901 589 Q HN 0.654 nan 8.270 nan 0.000 0.422 590 E N -0.667 119.492 120.200 -0.068 0.000 2.150 590 E HA -0.161 4.184 4.350 -0.007 0.000 0.193 590 E C 1.421 177.916 176.600 -0.174 0.000 0.985 590 E CA 0.892 57.237 56.400 -0.092 0.000 0.814 590 E CB 0.071 29.745 29.700 -0.043 0.000 0.752 590 E HN 0.471 nan 8.360 nan 0.000 0.466 591 H N -0.238 118.767 119.070 -0.108 0.000 2.582 591 H HA 0.129 4.680 4.556 -0.007 0.000 0.269 591 H C 1.709 176.956 175.328 -0.135 0.000 0.962 591 H CA 0.375 56.384 56.048 -0.065 0.000 1.230 591 H CB 0.385 30.169 29.762 0.037 0.000 1.445 591 H HN -0.077 nan 8.280 nan 0.000 0.528 592 K N 1.024 121.294 120.400 -0.217 0.000 2.052 592 K HA -0.263 4.052 4.320 -0.007 0.000 0.215 592 K C 2.162 178.675 176.600 -0.144 0.000 1.053 592 K CA 1.644 57.732 56.287 -0.331 0.000 0.934 592 K CB -0.218 31.916 32.500 -0.611 0.000 0.717 592 K HN 0.307 nan 8.250 nan 0.000 0.450 593 A N 0.356 123.102 122.820 -0.122 0.000 2.019 593 A HA -0.122 4.194 4.320 -0.007 0.000 0.219 593 A C 1.865 179.430 177.584 -0.032 0.000 1.164 593 A CA 2.041 54.034 52.037 -0.073 0.000 0.644 593 A CB -0.379 18.577 19.000 -0.072 0.000 0.805 593 A HN 0.541 nan 8.150 nan 0.000 0.449 594 S N -1.753 113.940 115.700 -0.012 0.000 2.572 594 S HA 0.479 4.945 4.470 -0.007 0.000 0.228 594 S C 0.504 175.146 174.600 0.070 0.000 0.963 594 S CA -0.432 57.787 58.200 0.032 0.000 0.939 594 S CB -0.326 62.895 63.200 0.035 0.000 0.804 594 S HN 0.425 nan 8.310 nan 0.000 0.480 595 M N 1.810 121.444 119.600 0.056 0.000 2.371 595 M HA 0.314 4.790 4.480 -0.007 0.000 0.301 595 M C 0.630 176.974 176.300 0.074 0.000 1.173 595 M CA -0.668 54.690 55.300 0.095 0.000 1.020 595 M CB 0.439 33.096 32.600 0.097 0.000 1.490 595 M HN 0.270 nan 8.290 nan 0.000 0.485 596 H N 3.009 122.092 119.070 0.023 0.000 2.848 596 H HA 0.066 4.620 4.556 -0.002 0.000 0.341 596 H C -1.897 173.401 175.328 -0.049 0.000 1.060 596 H CA -0.949 55.084 56.048 -0.025 0.000 1.444 596 H CB 0.968 30.721 29.762 -0.015 0.000 1.446 596 H HN 0.336 nan 8.280 nan 0.000 0.583 597 P HA -0.168 nan 4.420 nan 0.000 0.216 597 P C 1.627 178.908 177.300 -0.032 0.000 1.150 597 P CA 0.840 63.829 63.100 -0.185 0.000 0.837 597 P CB 0.345 31.886 31.700 -0.265 0.000 0.786 598 V N 0.171 120.135 119.914 0.083 0.000 2.379 598 V HA -0.166 3.950 4.120 -0.007 0.000 0.245 598 V C 2.612 178.737 176.094 0.052 0.000 1.044 598 V CA 2.471 64.814 62.300 0.072 0.000 1.036 598 V CB -1.938 29.902 31.823 0.029 0.000 0.664 598 V HN 0.160 nan 8.190 nan 0.000 0.453 599 T N 0.795 115.404 114.554 0.092 0.000 2.684 599 T HA -0.206 4.140 4.350 -0.007 0.000 0.267 599 T C 2.108 176.838 174.700 0.049 0.000 1.036 599 T CA 1.725 63.827 62.100 0.004 0.000 1.148 599 T CB -0.513 68.349 68.868 -0.011 0.000 0.863 599 T HN 0.558 nan 8.240 nan 0.000 0.436 600 A N 2.210 125.086 122.820 0.093 0.000 1.883 600 A HA -0.130 4.186 4.320 -0.007 0.000 0.217 600 A C 2.318 179.987 177.584 0.141 0.000 1.186 600 A CA 1.913 54.037 52.037 0.146 0.000 0.624 600 A CB -0.758 18.286 19.000 0.073 0.000 0.822 600 A HN 0.402 nan 8.150 nan 0.000 0.444 601 M N -0.179 119.464 119.600 0.072 0.000 2.086 601 M HA -0.104 4.372 4.480 -0.007 0.000 0.261 601 M C 2.034 178.340 176.300 0.009 0.000 1.067 601 M CA 1.820 57.150 55.300 0.051 0.000 1.116 601 M CB -0.888 31.737 32.600 0.041 0.000 1.348 601 M HN 0.436 nan 8.290 nan 0.000 0.407 602 L N -0.661 120.555 121.223 -0.011 0.000 2.027 602 L HA -0.186 4.150 4.340 -0.007 0.000 0.206 602 L C 2.465 179.276 176.870 -0.099 0.000 1.074 602 L CA 0.821 55.638 54.840 -0.038 0.000 0.745 602 L CB -0.914 41.126 42.059 -0.033 0.000 0.898 602 L HN 0.094 nan 8.230 nan 0.000 0.433 603 V N 0.419 120.245 119.914 -0.145 0.000 2.332 603 V HA -0.234 3.882 4.120 -0.007 0.000 0.248 603 V C 2.657 178.389 176.094 -0.604 0.000 1.055 603 V CA 2.040 64.135 62.300 -0.343 0.000 1.038 603 V CB -1.369 30.201 31.823 -0.422 0.000 0.651 603 V HN 0.584 nan 8.190 nan 0.000 0.450 604 G N -0.261 108.205 108.800 -0.557 0.000 2.446 604 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.217 604 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.217 604 G C 1.662 176.420 174.900 -0.237 0.000 1.168 604 G CA 1.067 45.883 45.100 -0.472 0.000 0.771 604 G HN 0.474 nan 8.290 nan 0.000 0.551 605 K N 0.270 120.595 120.400 -0.125 0.000 2.032 605 K HA -0.098 4.218 4.320 -0.007 0.000 0.209 605 K C 2.239 178.792 176.600 -0.079 0.000 1.048 605 K CA 1.438 57.686 56.287 -0.065 0.000 0.927 605 K CB -0.179 32.309 32.500 -0.019 0.000 0.712 605 K HN 0.156 nan 8.250 nan 0.000 0.441 606 D N 0.943 121.278 120.400 -0.109 0.000 2.123 606 D HA -0.162 4.474 4.640 -0.007 0.000 0.196 606 D C 1.733 177.975 176.300 -0.097 0.000 0.992 606 D CA 1.149 55.099 54.000 -0.084 0.000 0.833 606 D CB -0.124 40.625 40.800 -0.084 0.000 0.954 606 D HN 0.186 nan 8.370 nan 0.000 0.455 607 L N -0.256 120.853 121.223 -0.190 0.000 2.599 607 L HA 0.009 4.345 4.340 -0.007 0.000 0.230 607 L C 0.108 176.929 176.870 -0.082 0.000 1.141 607 L CA -0.049 54.691 54.840 -0.167 0.000 0.877 607 L CB -0.081 41.776 42.059 -0.337 0.000 1.009 607 L HN -0.127 nan 8.230 nan 0.000 0.447 608 K N 0.020 120.380 120.400 -0.067 0.000 3.148 608 K HA -0.135 4.181 4.320 -0.007 0.000 0.267 608 K C -0.764 175.830 176.600 -0.010 0.000 0.996 608 K CA 0.355 56.630 56.287 -0.020 0.000 0.737 608 K CB -2.259 30.249 32.500 0.014 0.000 1.308 608 K HN 0.067 nan 8.250 nan 0.000 0.470 609 V N 0.300 120.192 119.914 -0.038 0.000 2.881 609 V HA 0.475 4.591 4.120 -0.007 0.000 0.316 609 V C 0.425 176.556 176.094 0.061 0.000 1.070 609 V CA -0.652 61.661 62.300 0.021 0.000 0.976 609 V CB 1.962 33.811 31.823 0.044 0.000 1.038 609 V HN 0.632 nan 8.190 nan 0.000 0.446 610 D N 0.000 120.448 120.400 0.080 0.000 6.856 610 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 610 D CA 0.000 54.038 54.000 0.064 0.000 0.868 610 D CB 0.000 40.847 40.800 0.078 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683