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 3ftu_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 GKDLKV 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 0.000 176.122 176.094 0.046 0.000 1.182 4 V CA 0.000 62.322 62.300 0.036 0.000 1.235 4 V CB 0.000 31.845 31.823 0.037 0.000 1.184 5 D N 2.771 123.195 120.400 0.039 0.000 2.428 5 D HA 0.303 4.940 4.640 -0.005 0.000 0.221 5 D C 1.377 177.717 176.300 0.067 0.000 1.123 5 D CA 0.449 54.479 54.000 0.050 0.000 0.869 5 D CB 1.933 42.751 40.800 0.030 0.000 1.032 5 D HN 0.881 nan 8.370 nan 0.000 0.506 6 T N -0.182 114.421 114.554 0.082 0.000 3.113 6 T HA -0.084 4.263 4.350 -0.005 0.000 0.263 6 T C 1.728 176.491 174.700 0.105 0.000 1.143 6 T CA 0.273 62.422 62.100 0.083 0.000 1.090 6 T CB -0.408 68.510 68.868 0.084 0.000 0.922 6 T HN 0.424 nan 8.240 nan 0.000 0.521 7 C N 1.404 120.790 119.300 0.143 0.000 2.696 7 C HA 0.465 4.922 4.460 -0.005 0.000 0.264 7 C C 1.399 176.461 174.990 0.119 0.000 1.288 7 C CA -0.632 58.491 59.018 0.174 0.000 1.717 7 C CB -1.185 26.712 27.740 0.261 0.000 1.893 7 C HN 0.615 nan 8.230 nan 0.000 0.577 8 S N -0.082 115.670 115.700 0.087 0.000 2.501 8 S HA 0.610 5.077 4.470 -0.005 0.000 0.301 8 S C 0.325 174.939 174.600 0.024 0.000 1.096 8 S CA -0.574 57.659 58.200 0.055 0.000 1.063 8 S CB 0.659 63.895 63.200 0.059 0.000 1.042 8 S HN 0.413 nan 8.310 nan 0.000 0.494 9 L N 2.929 124.155 121.223 0.005 0.000 2.607 9 L HA 0.365 4.702 4.340 -0.005 0.000 0.228 9 L C 1.261 178.132 176.870 0.001 0.000 1.123 9 L CA -0.130 54.707 54.840 -0.005 0.000 0.890 9 L CB -0.510 41.537 42.059 -0.020 0.000 1.103 9 L HN 0.677 nan 8.230 nan 0.000 0.468 10 A N -0.037 122.786 122.820 0.005 0.000 2.272 10 A HA 0.438 4.755 4.320 -0.005 0.000 0.275 10 A C 0.555 178.144 177.584 0.008 0.000 1.096 10 A CA -0.262 51.778 52.037 0.004 0.000 0.822 10 A CB 0.356 19.357 19.000 0.002 0.000 1.088 10 A HN 0.157 nan 8.150 nan 0.000 0.495 11 S N 2.269 117.974 115.700 0.007 0.000 2.552 11 S HA 0.288 4.755 4.470 -0.005 0.000 0.289 11 S C -2.065 172.541 174.600 0.009 0.000 1.304 11 S CA -0.421 57.785 58.200 0.009 0.000 1.063 11 S CB -0.131 63.074 63.200 0.008 0.000 0.848 11 S HN 0.621 nan 8.310 nan 0.000 0.499 12 P HA 0.270 nan 4.420 nan 0.000 0.277 12 P C 0.307 177.611 177.300 0.007 0.000 1.271 12 P CA -0.524 62.581 63.100 0.009 0.000 0.795 12 P CB 0.531 32.238 31.700 0.011 0.000 1.101 13 A N 0.732 123.554 122.820 0.005 0.000 2.125 13 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 13 A C 2.031 179.617 177.584 0.004 0.000 1.156 13 A CA 1.976 54.015 52.037 0.003 0.000 0.671 13 A CB -1.635 17.364 19.000 -0.001 0.000 0.794 13 A HN 0.629 nan 8.150 nan 0.000 0.459 14 S N -1.233 114.470 115.700 0.006 0.000 2.489 14 S HA 0.026 4.493 4.470 -0.005 0.000 0.228 14 S C 1.470 176.074 174.600 0.007 0.000 0.995 14 S CA 1.085 59.289 58.200 0.006 0.000 0.934 14 S CB -0.131 63.073 63.200 0.007 0.000 0.771 14 S HN 0.213 nan 8.310 nan 0.000 0.522 15 V N 0.926 120.844 119.914 0.007 0.000 2.627 15 V HA 0.260 4.377 4.120 -0.005 0.000 0.239 15 V C 1.121 177.219 176.094 0.007 0.000 1.077 15 V CA 0.784 63.088 62.300 0.008 0.000 1.103 15 V CB 0.163 31.991 31.823 0.008 0.000 0.802 15 V HN 0.910 nan 8.190 nan 0.000 0.482 16 C N -0.245 119.059 119.300 0.007 0.000 3.285 16 C HA 0.775 5.232 4.460 -0.005 0.000 0.325 16 C C -1.085 173.909 174.990 0.008 0.000 1.304 16 C CA -1.289 57.733 59.018 0.008 0.000 1.319 16 C CB 1.541 29.286 27.740 0.009 0.000 1.640 16 C HN 0.454 nan 8.230 nan 0.000 0.477 17 R N 0.947 121.453 120.500 0.009 0.000 2.538 17 R HA 0.610 4.948 4.340 -0.005 0.000 0.292 17 R C -0.930 175.379 176.300 0.014 0.000 1.008 17 R CA -0.378 55.728 56.100 0.010 0.000 0.896 17 R CB 2.101 32.406 30.300 0.009 0.000 1.187 17 R HN 0.822 nan 8.270 nan 0.000 0.440 18 T N 3.638 118.200 114.554 0.014 0.000 2.799 18 T HA 0.071 4.418 4.350 -0.005 0.000 0.296 18 T C 1.010 175.731 174.700 0.034 0.000 0.947 18 T CA -0.271 61.841 62.100 0.021 0.000 1.141 18 T CB 0.680 69.552 68.868 0.007 0.000 0.891 18 T HN 0.251 nan 8.240 nan 0.000 0.533 19 K N 1.636 122.070 120.400 0.056 0.000 2.242 19 K HA 0.131 4.448 4.320 -0.005 0.000 0.200 19 K C 0.540 177.228 176.600 0.147 0.000 1.050 19 K CA 0.755 57.089 56.287 0.078 0.000 0.981 19 K CB 0.073 32.615 32.500 0.070 0.000 0.795 19 K HN 0.747 nan 8.250 nan 0.000 0.477 20 H N -1.339 117.755 119.070 0.041 0.000 3.079 20 H HA 0.468 5.021 4.556 -0.005 0.000 0.356 20 H C -2.008 173.370 175.328 0.083 0.000 1.221 20 H CA -1.061 55.029 56.048 0.071 0.000 1.185 20 H CB 1.223 31.025 29.762 0.065 0.000 1.882 20 H HN -0.095 nan 8.280 nan 0.000 0.543 21 L N 4.374 125.328 121.223 -0.448 0.000 2.356 21 L HA 0.388 4.725 4.340 -0.005 0.000 0.277 21 L C -1.503 175.229 176.870 -0.231 0.000 0.996 21 L CA -0.367 54.340 54.840 -0.222 0.000 0.822 21 L CB 1.263 43.216 42.059 -0.178 0.000 1.256 21 L HN 0.811 nan 8.230 nan 0.000 0.413 22 H N 5.874 124.943 119.070 -0.002 0.000 2.581 22 H HA 0.385 4.939 4.556 -0.005 0.000 0.308 22 H C -1.584 173.799 175.328 0.092 0.000 1.040 22 H CA -0.713 55.402 56.048 0.111 0.000 1.231 22 H CB 1.688 31.576 29.762 0.210 0.000 1.396 22 H HN 0.669 nan 8.280 nan 0.000 0.467 23 L N 6.373 127.395 121.223 -0.335 0.000 2.272 23 L HA 0.405 4.742 4.340 -0.005 0.000 0.289 23 L C -0.666 176.060 176.870 -0.240 0.000 1.032 23 L CA -0.341 54.391 54.840 -0.179 0.000 0.810 23 L CB 0.803 42.800 42.059 -0.102 0.000 1.205 23 L HN 0.585 nan 8.230 nan 0.000 0.422 24 R N 5.139 125.593 120.500 -0.077 0.000 2.409 24 R HA 0.690 5.027 4.340 -0.005 0.000 0.313 24 R C -1.090 175.214 176.300 0.008 0.000 0.953 24 R CA -0.510 55.583 56.100 -0.012 0.000 0.849 24 R CB 1.211 31.549 30.300 0.065 0.000 1.171 24 R HN 0.920 nan 8.270 nan 0.000 0.458 25 C N -0.744 118.563 119.300 0.012 0.000 3.291 25 C HA 0.800 5.257 4.460 -0.005 0.000 0.316 25 C C -0.602 174.390 174.990 0.003 0.000 1.391 25 C CA -0.941 58.065 59.018 -0.020 0.000 1.394 25 C CB 1.946 29.680 27.740 -0.010 0.000 1.744 25 C HN 0.675 nan 8.230 nan 0.000 0.461 26 S N 0.236 115.923 115.700 -0.022 0.000 2.557 26 S HA 0.711 5.178 4.470 -0.005 0.000 0.291 26 S C -1.123 173.479 174.600 0.003 0.000 1.116 26 S CA -0.326 57.878 58.200 0.008 0.000 0.992 26 S CB 1.361 64.560 63.200 -0.001 0.000 1.028 26 S HN 1.078 nan 8.310 nan 0.000 0.484 27 V N 4.698 124.627 119.914 0.025 0.000 2.368 27 V HA 0.325 4.442 4.120 -0.005 0.000 0.266 27 V C -0.125 175.967 176.094 -0.003 0.000 1.045 27 V CA -0.590 61.707 62.300 -0.006 0.000 0.899 27 V CB 1.086 32.847 31.823 -0.102 0.000 1.006 27 V HN 0.840 nan 8.190 nan 0.000 0.470 28 D N 3.994 124.380 120.400 -0.023 0.000 2.456 28 D HA 0.276 4.913 4.640 -0.005 0.000 0.219 28 D C 0.627 176.843 176.300 -0.140 0.000 1.126 28 D CA -0.354 53.622 54.000 -0.040 0.000 0.890 28 D CB 0.730 41.486 40.800 -0.072 0.000 1.025 28 D HN 0.361 nan 8.370 nan 0.000 0.511 29 F N 1.140 121.130 119.950 0.066 0.000 2.293 29 F HA -0.114 4.410 4.527 -0.005 0.000 0.300 29 F C 2.470 178.201 175.800 -0.116 0.000 1.086 29 F CA 0.872 58.895 58.000 0.037 0.000 1.375 29 F CB -0.128 38.972 39.000 0.167 0.000 1.045 29 F HN 0.307 nan 8.300 nan 0.000 0.516 30 T N -0.461 114.145 114.554 0.086 0.000 2.821 30 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 30 T C 1.825 176.465 174.700 -0.100 0.000 1.046 30 T CA 1.254 63.358 62.100 0.007 0.000 1.139 30 T CB -0.148 68.730 68.868 0.017 0.000 0.871 30 T HN 0.251 nan 8.240 nan 0.000 0.454 31 R N -0.076 120.316 120.500 -0.181 0.000 2.397 31 R HA 0.332 4.669 4.340 -0.005 0.000 0.241 31 R C 0.140 176.170 176.300 -0.449 0.000 0.914 31 R CA -0.246 55.709 56.100 -0.240 0.000 1.071 31 R CB 0.419 30.617 30.300 -0.170 0.000 1.116 31 R HN 0.157 nan 8.270 nan 0.000 0.524 32 R N 1.452 121.487 120.500 -0.775 0.000 3.333 32 R HA -0.136 4.201 4.340 -0.005 0.000 0.256 32 R C -0.725 174.913 176.300 -1.104 0.000 1.010 32 R CA 1.203 56.275 56.100 -1.713 0.000 0.680 32 R CB -2.120 27.323 30.300 -1.428 0.000 1.102 32 R HN 0.386 nan 8.270 nan 0.000 0.440 33 T N -2.662 111.546 114.554 -0.577 0.000 2.900 33 T HA 0.682 5.029 4.350 -0.005 0.000 0.295 33 T C -0.279 174.464 174.700 0.072 0.000 1.044 33 T CA -1.143 60.887 62.100 -0.117 0.000 0.995 33 T CB 2.189 70.984 68.868 -0.122 0.000 1.072 33 T HN 0.040 nan 8.240 nan 0.000 0.473 34 L N 2.196 123.501 121.223 0.138 0.000 2.295 34 L HA 0.658 4.995 4.340 -0.005 0.000 0.285 34 L C 0.244 177.037 176.870 -0.128 0.000 1.035 34 L CA 0.041 54.907 54.840 0.043 0.000 0.806 34 L CB 1.929 44.040 42.059 0.087 0.000 1.214 34 L HN 0.947 nan 8.230 nan 0.000 0.426 35 T N 1.937 116.367 114.554 -0.206 0.000 2.861 35 T HA 0.894 5.241 4.350 -0.005 0.000 0.287 35 T C 0.041 174.500 174.700 -0.402 0.000 1.003 35 T CA -0.319 61.565 62.100 -0.360 0.000 0.977 35 T CB 1.883 70.627 68.868 -0.207 0.000 0.996 35 T HN 0.880 nan 8.240 nan 0.000 0.448 36 G N 1.519 109.938 108.800 -0.636 0.000 2.452 36 G HA2 0.504 4.461 3.960 -0.005 0.000 0.224 36 G HA3 0.504 4.461 3.960 -0.005 0.000 0.224 36 G C -1.033 173.700 174.900 -0.278 0.000 1.208 36 G CA -0.126 44.764 45.100 -0.350 0.000 0.946 36 G HN 0.998 nan 8.290 nan 0.000 0.481 37 T N -1.948 112.603 114.554 -0.005 0.000 2.841 37 T HA 0.801 5.148 4.350 -0.005 0.000 0.283 37 T C -0.322 174.539 174.700 0.269 0.000 1.000 37 T CA 0.291 62.489 62.100 0.162 0.000 0.977 37 T CB 1.861 70.793 68.868 0.106 0.000 0.979 37 T HN 1.977 nan 8.240 nan 0.000 0.446 38 A N 2.171 125.160 122.820 0.283 0.000 2.267 38 A HA 0.799 5.116 4.320 -0.005 0.000 0.315 38 A C 0.270 177.905 177.584 0.085 0.000 1.297 38 A CA -0.897 51.215 52.037 0.125 0.000 0.865 38 A CB 0.146 19.121 19.000 -0.042 0.000 1.165 38 A HN 1.408 nan 8.150 nan 0.000 0.513 39 A N 3.735 126.621 122.820 0.110 0.000 2.294 39 A HA 0.626 4.943 4.320 -0.005 0.000 0.316 39 A C -0.399 177.248 177.584 0.103 0.000 1.359 39 A CA -0.277 51.832 52.037 0.120 0.000 0.956 39 A CB -0.162 18.945 19.000 0.178 0.000 1.155 39 A HN 0.799 nan 8.150 nan 0.000 0.544 40 L N 2.791 124.050 121.223 0.060 0.000 2.272 40 L HA 0.345 4.682 4.340 -0.005 0.000 0.289 40 L C 0.098 177.009 176.870 0.068 0.000 1.032 40 L CA -0.319 54.549 54.840 0.047 0.000 0.810 40 L CB 1.605 43.668 42.059 0.006 0.000 1.205 40 L HN 0.579 nan 8.230 nan 0.000 0.422 41 T N 3.205 117.820 114.554 0.102 0.000 2.727 41 T HA 0.389 4.736 4.350 -0.005 0.000 0.298 41 T C 0.014 174.752 174.700 0.063 0.000 0.942 41 T CA -0.287 61.867 62.100 0.090 0.000 0.997 41 T CB 1.028 69.970 68.868 0.123 0.000 0.917 41 T HN 0.187 nan 8.240 nan 0.000 0.487 42 V N 4.323 124.261 119.914 0.040 0.000 2.495 42 V HA 0.428 4.545 4.120 -0.005 0.000 0.298 42 V C -0.051 176.056 176.094 0.021 0.000 1.031 42 V CA -0.931 61.386 62.300 0.027 0.000 0.871 42 V CB 1.855 33.690 31.823 0.020 0.000 0.988 42 V HN 0.798 nan 8.190 nan 0.000 0.432 43 Q N 2.760 122.570 119.800 0.018 0.000 2.325 43 Q HA 0.451 4.788 4.340 -0.005 0.000 0.262 43 Q C -0.098 175.908 176.000 0.009 0.000 0.968 43 Q CA -0.207 55.603 55.803 0.012 0.000 0.877 43 Q CB 1.559 30.302 28.738 0.009 0.000 1.253 43 Q HN 0.808 nan 8.270 nan 0.000 0.448 44 S N 2.875 118.580 115.700 0.008 0.000 2.562 44 S HA 0.042 4.509 4.470 -0.005 0.000 0.281 44 S C 0.393 174.996 174.600 0.005 0.000 1.333 44 S CA -0.049 58.156 58.200 0.007 0.000 1.052 44 S CB 0.641 63.845 63.200 0.007 0.000 0.884 44 S HN 0.747 nan 8.310 nan 0.000 0.506 45 Q N 2.362 122.166 119.800 0.006 0.000 2.219 45 Q HA 0.346 4.683 4.340 -0.005 0.000 0.209 45 Q C -0.373 175.630 176.000 0.005 0.000 0.854 45 Q CA 0.265 56.070 55.803 0.004 0.000 0.960 45 Q CB 0.533 29.274 28.738 0.005 0.000 1.116 45 Q HN 0.716 nan 8.270 nan 0.000 0.500 46 E N 0.450 120.653 120.200 0.005 0.000 2.343 46 E HA 0.238 4.585 4.350 -0.005 0.000 0.270 46 E C -1.410 175.193 176.600 0.005 0.000 0.895 46 E CA -0.717 55.686 56.400 0.005 0.000 0.767 46 E CB 1.698 31.401 29.700 0.006 0.000 1.248 46 E HN -0.091 nan 8.360 nan 0.000 0.440 47 D N 0.772 121.175 120.400 0.004 0.000 2.399 47 D HA 0.016 4.653 4.640 -0.005 0.000 0.241 47 D C 0.075 176.378 176.300 0.005 0.000 1.133 47 D CA 0.641 54.643 54.000 0.004 0.000 0.890 47 D CB 0.377 41.179 40.800 0.003 0.000 1.201 47 D HN 0.485 nan 8.370 nan 0.000 0.432 48 N N 1.568 120.271 118.700 0.005 0.000 2.740 48 N HA -0.217 4.520 4.740 -0.005 0.000 0.248 48 N C -1.318 174.197 175.510 0.007 0.000 1.062 48 N CA 0.171 53.224 53.050 0.006 0.000 0.704 48 N CB -1.264 37.226 38.487 0.005 0.000 0.968 48 N HN 0.388 nan 8.380 nan 0.000 0.547 49 L N 0.576 121.803 121.223 0.008 0.000 2.361 49 L HA 0.338 4.675 4.340 -0.005 0.000 0.278 49 L C 1.268 178.144 176.870 0.011 0.000 1.113 49 L CA 0.477 55.322 54.840 0.009 0.000 0.849 49 L CB 0.587 42.652 42.059 0.009 0.000 1.155 49 L HN 0.262 nan 8.230 nan 0.000 0.452 50 R N 1.904 122.411 120.500 0.012 0.000 2.419 50 R HA 0.279 4.616 4.340 -0.005 0.000 0.235 50 R C -0.305 176.005 176.300 0.017 0.000 0.899 50 R CA 0.496 56.604 56.100 0.013 0.000 1.048 50 R CB 0.501 30.808 30.300 0.012 0.000 1.182 50 R HN 0.790 nan 8.270 nan 0.000 0.544 51 S N 0.459 116.170 115.700 0.017 0.000 2.596 51 S HA 0.681 5.148 4.470 -0.005 0.000 0.270 51 S C -1.246 173.365 174.600 0.019 0.000 1.155 51 S CA -1.006 57.207 58.200 0.021 0.000 0.827 51 S CB 2.109 65.322 63.200 0.022 0.000 1.130 51 S HN 0.038 nan 8.310 nan 0.000 0.467 52 L N -1.154 120.083 121.223 0.022 0.000 2.479 52 L HA 0.928 5.265 4.340 -0.005 0.000 0.255 52 L C -1.560 175.321 176.870 0.019 0.000 1.026 52 L CA -0.999 53.851 54.840 0.017 0.000 0.842 52 L CB 0.576 42.643 42.059 0.014 0.000 1.444 52 L HN 0.638 nan 8.230 nan 0.000 0.409 53 V N 2.022 121.944 119.914 0.014 0.000 2.604 53 V HA 0.612 4.729 4.120 -0.005 0.000 0.305 53 V C 0.140 176.235 176.094 0.003 0.000 1.043 53 V CA -0.462 61.846 62.300 0.013 0.000 0.888 53 V CB 2.047 33.877 31.823 0.012 0.000 0.995 53 V HN 0.673 nan 8.190 nan 0.000 0.429 54 L N 2.333 123.554 121.223 -0.003 0.000 2.330 54 L HA 0.609 4.946 4.340 -0.005 0.000 0.271 54 L C -0.320 176.537 176.870 -0.022 0.000 1.013 54 L CA -0.866 53.962 54.840 -0.020 0.000 0.816 54 L CB 1.826 43.861 42.059 -0.041 0.000 1.287 54 L HN 0.524 nan 8.230 nan 0.000 0.435 55 D N 1.306 121.689 120.400 -0.028 0.000 2.350 55 D HA 0.322 4.959 4.640 -0.005 0.000 0.249 55 D C -0.053 176.217 176.300 -0.050 0.000 1.119 55 D CA 0.382 54.364 54.000 -0.030 0.000 0.886 55 D CB 1.690 42.478 40.800 -0.021 0.000 1.195 55 D HN 0.632 nan 8.370 nan 0.000 0.437 56 T N -0.980 113.550 114.554 -0.041 0.000 2.864 56 T HA 0.608 4.955 4.350 -0.005 0.000 0.299 56 T C -0.731 173.953 174.700 -0.026 0.000 1.166 56 T CA -1.046 61.026 62.100 -0.046 0.000 1.007 56 T CB 2.639 71.485 68.868 -0.037 0.000 1.219 56 T HN 0.283 nan 8.240 nan 0.000 0.506 57 K N 0.930 121.322 120.400 -0.014 0.000 2.651 57 K HA 0.303 4.620 4.320 -0.005 0.000 0.259 57 K C -1.075 175.541 176.600 0.025 0.000 1.017 57 K CA -0.447 55.844 56.287 0.007 0.000 0.897 57 K CB 0.689 33.199 32.500 0.016 0.000 1.262 57 K HN 0.812 nan 8.250 nan 0.000 0.460 58 D N 2.514 122.930 120.400 0.028 0.000 2.772 58 D HA -0.212 4.425 4.640 -0.005 0.000 0.233 58 D C -0.368 175.964 176.300 0.053 0.000 1.143 58 D CA 1.059 55.082 54.000 0.038 0.000 0.700 58 D CB -0.704 40.120 40.800 0.039 0.000 1.076 58 D HN 0.439 nan 8.370 nan 0.000 0.430 59 L N 0.214 121.469 121.223 0.054 0.000 2.325 59 L HA 0.322 4.659 4.340 -0.005 0.000 0.279 59 L C 0.944 177.868 176.870 0.089 0.000 1.054 59 L CA -0.310 54.584 54.840 0.091 0.000 0.804 59 L CB 1.580 43.678 42.059 0.065 0.000 1.200 59 L HN -0.211 nan 8.230 nan 0.000 0.436 60 T N 3.884 118.504 114.554 0.110 0.000 2.733 60 T HA 0.424 4.771 4.350 -0.005 0.000 0.294 60 T C 0.054 174.820 174.700 0.109 0.000 0.956 60 T CA -0.386 61.767 62.100 0.089 0.000 0.987 60 T CB 0.536 69.437 68.868 0.056 0.000 0.920 60 T HN 0.156 nan 8.240 nan 0.000 0.470 61 I N 3.504 124.130 120.570 0.095 0.000 2.325 61 I HA 0.252 4.419 4.170 -0.005 0.000 0.291 61 I C 1.352 177.512 176.117 0.070 0.000 1.019 61 I CA -0.334 60.993 61.300 0.045 0.000 1.302 61 I CB 1.211 39.156 38.000 -0.092 0.000 1.401 61 I HN 0.791 nan 8.210 nan 0.000 0.485 62 E N 6.970 127.194 120.200 0.040 0.000 2.045 62 E HA 0.010 4.357 4.350 -0.005 0.000 0.190 62 E C 0.168 176.817 176.600 0.081 0.000 0.968 62 E CA 0.779 57.213 56.400 0.057 0.000 0.813 62 E CB 0.657 30.370 29.700 0.022 0.000 0.780 62 E HN 0.707 nan 8.360 nan 0.000 0.455 63 K N -1.203 119.207 120.400 0.016 0.000 2.578 63 K HA 0.467 4.784 4.320 -0.005 0.000 0.287 63 K C -1.570 174.980 176.600 -0.083 0.000 1.010 63 K CA -0.909 55.397 56.287 0.032 0.000 0.889 63 K CB 2.133 34.673 32.500 0.066 0.000 1.514 63 K HN -0.083 nan 8.250 nan 0.000 0.424 64 V N 1.411 121.297 119.914 -0.047 0.000 2.482 64 V HA 0.350 4.467 4.120 -0.005 0.000 0.295 64 V C -1.012 175.097 176.094 0.025 0.000 1.026 64 V CA -0.823 61.443 62.300 -0.058 0.000 0.856 64 V CB 1.606 33.359 31.823 -0.117 0.000 1.001 64 V HN 0.570 nan 8.190 nan 0.000 0.424 65 V N 6.656 126.584 119.914 0.022 0.000 2.417 65 V HA 0.597 4.714 4.120 -0.005 0.000 0.291 65 V C -0.265 175.847 176.094 0.031 0.000 1.024 65 V CA -0.342 61.978 62.300 0.034 0.000 0.861 65 V CB 1.793 33.636 31.823 0.033 0.000 0.985 65 V HN 0.713 nan 8.190 nan 0.000 0.436 66 I N 3.950 124.540 120.570 0.033 0.000 2.647 66 I HA 0.477 4.644 4.170 -0.005 0.000 0.295 66 I C 0.075 176.207 176.117 0.025 0.000 1.078 66 I CA -0.877 60.440 61.300 0.029 0.000 1.048 66 I CB 2.133 40.150 38.000 0.029 0.000 1.239 66 I HN 0.587 nan 8.210 nan 0.000 0.421 67 N N 4.340 123.052 118.700 0.021 0.000 2.708 67 N HA -0.224 4.513 4.740 -0.005 0.000 0.251 67 N C 0.961 176.482 175.510 0.017 0.000 1.017 67 N CA 1.343 54.404 53.050 0.017 0.000 0.742 67 N CB -0.945 37.551 38.487 0.015 0.000 0.943 67 N HN 1.204 nan 8.380 nan 0.000 0.539 68 G N -1.679 107.133 108.800 0.020 0.000 2.189 68 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.267 68 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.267 68 G C -0.186 174.728 174.900 0.022 0.000 0.975 68 G CA 0.710 45.821 45.100 0.019 0.000 0.644 68 G HN 0.498 nan 8.290 nan 0.000 0.537 69 Q N 0.228 120.043 119.800 0.025 0.000 2.377 69 Q HA 0.449 4.786 4.340 -0.005 0.000 0.271 69 Q C -0.151 175.872 176.000 0.038 0.000 1.077 69 Q CA -0.645 55.175 55.803 0.028 0.000 0.820 69 Q CB 1.584 30.337 28.738 0.025 0.000 1.347 69 Q HN 0.616 nan 8.270 nan 0.000 0.444 70 E N 1.089 121.315 120.200 0.044 0.000 2.360 70 E HA 0.272 4.619 4.350 -0.005 0.000 0.269 70 E C 0.106 176.748 176.600 0.070 0.000 1.022 70 E CA -0.247 56.191 56.400 0.063 0.000 0.887 70 E CB 0.992 30.733 29.700 0.070 0.000 0.990 70 E HN 0.396 nan 8.360 nan 0.000 0.426 71 V N -0.187 119.785 119.914 0.096 0.000 3.103 71 V HA 0.519 4.636 4.120 -0.005 0.000 0.318 71 V C -0.449 175.736 176.094 0.152 0.000 1.114 71 V CA -1.291 61.068 62.300 0.098 0.000 1.020 71 V CB 1.706 33.579 31.823 0.083 0.000 1.085 71 V HN 0.364 nan 8.190 nan 0.000 0.446 72 K N 1.930 122.392 120.400 0.102 0.000 2.270 72 K HA 0.595 4.912 4.320 -0.005 0.000 0.276 72 K C -0.746 175.941 176.600 0.146 0.000 1.023 72 K CA 0.260 56.583 56.287 0.060 0.000 0.955 72 K CB 0.535 33.035 32.500 0.001 0.000 0.975 72 K HN 0.900 nan 8.250 nan 0.000 0.471 73 Y N -1.408 118.898 120.300 0.010 0.000 2.638 73 Y HA 0.780 5.327 4.550 -0.006 0.000 0.335 73 Y C -1.414 174.491 175.900 0.007 0.000 1.155 73 Y CA -1.631 56.474 58.100 0.009 0.000 1.046 73 Y CB 1.246 39.713 38.460 0.012 0.000 1.303 73 Y HN 0.476 nan 8.280 nan 0.000 0.460 74 A N 2.363 125.215 122.820 0.054 0.000 2.486 74 A HA 0.745 5.062 4.320 -0.005 0.000 0.300 74 A C -2.017 175.624 177.584 0.095 0.000 1.048 74 A CA -0.899 51.125 52.037 -0.023 0.000 0.696 74 A CB 1.383 20.360 19.000 -0.037 0.000 1.278 74 A HN 0.805 nan 8.150 nan 0.000 0.405 75 L N 2.493 123.761 121.223 0.075 0.000 2.264 75 L HA 0.560 4.897 4.340 -0.005 0.000 0.289 75 L C 1.170 178.059 176.870 0.032 0.000 1.044 75 L CA -0.460 54.426 54.840 0.076 0.000 0.807 75 L CB 1.538 43.650 42.059 0.089 0.000 1.192 75 L HN 0.912 nan 8.230 nan 0.000 0.425 76 G N 1.753 110.568 108.800 0.023 0.000 2.651 76 G HA2 0.133 4.090 3.960 -0.005 0.000 0.260 76 G HA3 0.133 4.090 3.960 -0.005 0.000 0.260 76 G C -0.336 174.565 174.900 0.002 0.000 1.216 76 G CA -0.450 44.654 45.100 0.007 0.000 0.913 76 G HN 0.690 nan 8.290 nan 0.000 0.535 77 E N -0.473 119.724 120.200 -0.005 0.000 2.414 77 E HA 0.088 4.435 4.350 -0.005 0.000 0.263 77 E C 0.751 177.340 176.600 -0.017 0.000 1.000 77 E CA -0.392 56.002 56.400 -0.009 0.000 0.914 77 E CB 0.491 30.185 29.700 -0.011 0.000 0.948 77 E HN 0.385 nan 8.360 nan 0.000 0.444 78 R N 2.952 123.442 120.500 -0.017 0.000 2.537 78 R HA -0.087 4.250 4.340 -0.005 0.000 0.281 78 R C -0.260 176.011 176.300 -0.049 0.000 0.988 78 R CA 0.772 56.854 56.100 -0.029 0.000 1.077 78 R CB 0.360 30.649 30.300 -0.019 0.000 0.932 78 R HN 0.605 nan 8.270 nan 0.000 0.409 79 Q N 3.317 123.068 119.800 -0.082 0.000 2.842 79 Q HA 0.113 4.450 4.340 -0.005 0.000 0.323 79 Q C 0.005 175.881 176.000 -0.207 0.000 1.111 79 Q CA -0.236 55.492 55.803 -0.126 0.000 1.047 79 Q CB 1.207 29.862 28.738 -0.138 0.000 1.280 79 Q HN 0.945 nan 8.270 nan 0.000 0.475 80 S N 0.651 116.273 115.700 -0.130 0.000 3.949 80 S HA -0.350 4.117 4.470 -0.005 0.000 0.626 80 S C 0.891 175.412 174.600 -0.132 0.000 2.168 80 S CA 1.873 60.008 58.200 -0.108 0.000 4.124 80 S CB -1.141 61.995 63.200 -0.107 0.000 0.220 80 S HN 0.827 nan 8.310 nan 0.000 0.750 81 Y N 0.986 121.283 120.300 -0.005 0.000 2.571 81 Y HA 0.362 4.907 4.550 -0.009 0.000 0.294 81 Y C 1.930 177.802 175.900 -0.047 0.000 1.141 81 Y CA 1.097 59.184 58.100 -0.022 0.000 1.308 81 Y CB -0.448 37.995 38.460 -0.028 0.000 1.002 81 Y HN 0.383 nan 8.280 nan 0.000 0.551 82 K N 0.997 121.082 120.400 -0.525 0.000 2.366 82 K HA 0.229 4.546 4.320 -0.005 0.000 0.198 82 K C 1.306 177.831 176.600 -0.125 0.000 1.044 82 K CA 0.560 56.684 56.287 -0.271 0.000 0.973 82 K CB -0.214 32.087 32.500 -0.331 0.000 0.767 82 K HN 0.613 nan 8.250 nan 0.000 0.475 83 G N 0.581 109.318 108.800 -0.105 0.000 2.584 83 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.229 83 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.229 83 G C -0.745 174.123 174.900 -0.052 0.000 1.320 83 G CA -0.467 44.602 45.100 -0.052 0.000 0.891 83 G HN 0.161 nan 8.290 nan 0.000 0.573 84 S N 2.971 118.655 115.700 -0.028 0.000 2.454 84 S HA 0.711 5.178 4.470 -0.005 0.000 0.306 84 S C -2.396 172.198 174.600 -0.010 0.000 1.100 84 S CA -0.663 57.527 58.200 -0.016 0.000 1.087 84 S CB 2.431 65.632 63.200 0.002 0.000 1.019 84 S HN 0.763 nan 8.310 nan 0.000 0.480 85 P HA 0.163 nan 4.420 nan 0.000 0.275 85 P C -1.001 176.311 177.300 0.021 0.000 1.227 85 P CA -0.375 62.725 63.100 0.000 0.000 0.781 85 P CB 0.521 32.220 31.700 -0.002 0.000 0.906 86 M N 2.522 122.137 119.600 0.024 0.000 2.043 86 M HA 0.276 4.753 4.480 -0.005 0.000 0.322 86 M C -0.398 175.938 176.300 0.060 0.000 0.962 86 M CA -0.511 54.823 55.300 0.057 0.000 0.927 86 M CB 0.907 33.526 32.600 0.032 0.000 1.466 86 M HN 0.284 nan 8.290 nan 0.000 0.412 87 E N 4.868 125.117 120.200 0.082 0.000 2.167 87 E HA 0.420 4.767 4.350 -0.005 0.000 0.284 87 E C -1.376 175.290 176.600 0.111 0.000 1.016 87 E CA -0.356 56.085 56.400 0.069 0.000 0.817 87 E CB 1.085 30.813 29.700 0.047 0.000 1.080 87 E HN 0.712 nan 8.360 nan 0.000 0.397 88 I N 3.038 123.661 120.570 0.087 0.000 2.354 88 I HA 0.163 4.330 4.170 -0.005 0.000 0.292 88 I C -0.240 175.920 176.117 0.072 0.000 0.989 88 I CA -0.496 60.867 61.300 0.105 0.000 1.188 88 I CB 1.978 40.019 38.000 0.068 0.000 1.342 88 I HN 0.360 nan 8.210 nan 0.000 0.457 89 S N 7.019 122.765 115.700 0.076 0.000 2.439 89 S HA 0.449 4.916 4.470 -0.005 0.000 0.282 89 S C -0.037 174.589 174.600 0.045 0.000 1.170 89 S CA -0.616 57.613 58.200 0.048 0.000 1.054 89 S CB 0.288 63.511 63.200 0.039 0.000 0.956 89 S HN 0.329 nan 8.310 nan 0.000 0.490 90 L N 5.782 127.025 121.223 0.033 0.000 2.380 90 L HA 0.228 4.565 4.340 -0.005 0.000 0.273 90 L C -0.824 176.061 176.870 0.026 0.000 1.138 90 L CA -1.503 53.355 54.840 0.029 0.000 0.832 90 L CB 0.394 42.467 42.059 0.023 0.000 1.124 90 L HN 0.455 nan 8.230 nan 0.000 0.454 91 P HA 0.015 nan 4.420 nan 0.000 0.225 91 P C 0.138 177.448 177.300 0.016 0.000 1.156 91 P CA 1.165 64.278 63.100 0.022 0.000 0.787 91 P CB 0.575 32.289 31.700 0.023 0.000 0.802 92 I N -0.627 119.953 120.570 0.015 0.000 2.569 92 I HA 0.408 4.575 4.170 -0.005 0.000 0.290 92 I C -0.078 176.046 176.117 0.011 0.000 1.088 92 I CA -1.571 59.736 61.300 0.012 0.000 1.047 92 I CB 2.180 40.186 38.000 0.010 0.000 1.237 92 I HN -0.201 nan 8.210 nan 0.000 0.421 93 A N 7.173 129.999 122.820 0.010 0.000 2.561 93 A HA 0.403 4.720 4.320 -0.005 0.000 0.234 93 A C -0.328 177.260 177.584 0.008 0.000 1.055 93 A CA 0.370 52.413 52.037 0.009 0.000 0.756 93 A CB 0.105 19.109 19.000 0.008 0.000 0.986 93 A HN 0.672 nan 8.150 nan 0.000 0.505 94 L N 2.371 123.599 121.223 0.008 0.000 2.325 94 L HA 0.458 4.795 4.340 -0.005 0.000 0.278 94 L C 0.836 177.710 176.870 0.006 0.000 1.023 94 L CA -0.536 54.308 54.840 0.007 0.000 0.811 94 L CB 1.895 43.959 42.059 0.008 0.000 1.249 94 L HN 0.919 nan 8.230 nan 0.000 0.431 95 S N 1.338 117.040 115.700 0.004 0.000 2.693 95 S HA 0.313 4.780 4.470 -0.005 0.000 0.276 95 S C -0.309 174.293 174.600 0.003 0.000 1.192 95 S CA -0.918 57.284 58.200 0.003 0.000 0.994 95 S CB 1.479 64.680 63.200 0.002 0.000 1.012 95 S HN 0.584 nan 8.310 nan 0.000 0.550 96 K N 0.723 121.124 120.400 0.002 0.000 2.447 96 K HA -0.002 4.315 4.320 -0.005 0.000 0.281 96 K C -0.292 176.308 176.600 0.000 0.000 1.031 96 K CA 0.384 56.672 56.287 0.002 0.000 1.019 96 K CB -0.278 32.223 32.500 0.001 0.000 0.918 96 K HN 0.709 nan 8.250 nan 0.000 0.476 97 N N 1.337 120.037 118.700 0.001 0.000 2.984 97 N HA -0.209 4.528 4.740 -0.005 0.000 0.227 97 N C -0.573 174.937 175.510 -0.001 0.000 0.903 97 N CA 0.886 53.935 53.050 -0.001 0.000 0.995 97 N CB -0.931 37.554 38.487 -0.004 0.000 1.065 97 N HN 0.808 nan 8.380 nan 0.000 0.585 98 Q N 1.018 120.819 119.800 0.001 0.000 2.352 98 Q HA 0.223 4.560 4.340 -0.005 0.000 0.260 98 Q C -0.635 175.368 176.000 0.004 0.000 0.976 98 Q CA 0.369 56.173 55.803 0.001 0.000 0.881 98 Q CB 0.619 29.358 28.738 0.003 0.000 1.235 98 Q HN 0.144 nan 8.270 nan 0.000 0.419 99 E N 3.838 124.040 120.200 0.004 0.000 2.187 99 E HA 0.441 4.789 4.350 -0.005 0.000 0.268 99 E C -0.730 175.876 176.600 0.010 0.000 0.896 99 E CA -0.508 55.897 56.400 0.008 0.000 0.766 99 E CB 1.455 31.158 29.700 0.006 0.000 1.142 99 E HN 0.573 nan 8.360 nan 0.000 0.408 100 I N -1.743 118.836 120.570 0.015 0.000 3.108 100 I HA 0.652 4.819 4.170 -0.005 0.000 0.312 100 I C -0.870 175.262 176.117 0.026 0.000 1.095 100 I CA -1.288 60.023 61.300 0.018 0.000 1.000 100 I CB 1.825 39.835 38.000 0.017 0.000 1.229 100 I HN 0.108 nan 8.210 nan 0.000 0.454 101 V N 3.730 123.661 119.914 0.028 0.000 2.384 101 V HA 0.472 4.589 4.120 -0.005 0.000 0.287 101 V C -0.120 175.995 176.094 0.036 0.000 1.020 101 V CA -0.325 61.999 62.300 0.040 0.000 0.850 101 V CB 1.281 33.130 31.823 0.043 0.000 0.987 101 V HN 0.468 nan 8.190 nan 0.000 0.436 102 I N 4.142 124.733 120.570 0.036 0.000 2.330 102 I HA 0.425 4.592 4.170 -0.005 0.000 0.289 102 I C 0.164 176.300 176.117 0.031 0.000 1.001 102 I CA -0.248 61.067 61.300 0.026 0.000 1.193 102 I CB 1.515 39.523 38.000 0.014 0.000 1.345 102 I HN 0.658 nan 8.210 nan 0.000 0.461 103 E N 8.094 128.314 120.200 0.034 0.000 2.055 103 E HA 0.445 4.792 4.350 -0.005 0.000 0.274 103 E C -1.073 175.546 176.600 0.032 0.000 0.949 103 E CA -0.579 55.850 56.400 0.048 0.000 0.775 103 E CB 0.937 30.672 29.700 0.059 0.000 1.097 103 E HN 0.540 nan 8.360 nan 0.000 0.404 104 I N 3.200 123.794 120.570 0.039 0.000 2.336 104 I HA 0.181 4.348 4.170 -0.005 0.000 0.292 104 I C -0.015 176.185 176.117 0.137 0.000 0.991 104 I CA -0.609 60.706 61.300 0.025 0.000 1.227 104 I CB 1.864 39.844 38.000 -0.034 0.000 1.366 104 I HN 0.341 nan 8.210 nan 0.000 0.466 105 S N 6.792 122.540 115.700 0.080 0.000 2.452 105 S HA 0.649 5.116 4.470 -0.005 0.000 0.284 105 S C -0.533 174.140 174.600 0.121 0.000 1.171 105 S CA -0.479 57.768 58.200 0.077 0.000 1.064 105 S CB 0.345 63.552 63.200 0.012 0.000 0.967 105 S HN 0.471 nan 8.310 nan 0.000 0.484 106 F N 0.572 120.496 119.950 -0.044 0.000 2.685 106 F HA 0.815 5.339 4.527 -0.004 0.000 0.315 106 F C -0.847 174.939 175.800 -0.023 0.000 1.126 106 F CA -1.166 56.809 58.000 -0.042 0.000 0.950 106 F CB 1.303 40.273 39.000 -0.051 0.000 1.360 106 F HN 0.439 nan 8.300 nan 0.000 0.469 107 E N 0.772 120.957 120.200 -0.024 0.000 2.308 107 E HA 0.413 4.760 4.350 -0.005 0.000 0.275 107 E C -1.277 175.406 176.600 0.138 0.000 0.890 107 E CA -0.878 55.460 56.400 -0.105 0.000 0.754 107 E CB 2.337 31.987 29.700 -0.084 0.000 1.207 107 E HN 0.943 nan 8.360 nan 0.000 0.426 108 T N 0.298 114.935 114.554 0.138 0.000 2.849 108 T HA 0.312 4.659 4.350 -0.005 0.000 0.284 108 T C 0.416 175.165 174.700 0.082 0.000 1.004 108 T CA -0.705 61.496 62.100 0.167 0.000 1.021 108 T CB 1.552 70.540 68.868 0.201 0.000 1.013 108 T HN 0.245 nan 8.240 nan 0.000 0.527 109 S N 1.095 116.839 115.700 0.075 0.000 2.554 109 S HA 0.377 4.844 4.470 -0.005 0.000 0.278 109 S C -1.690 172.925 174.600 0.025 0.000 1.242 109 S CA -1.731 56.486 58.200 0.028 0.000 1.051 109 S CB 0.549 63.765 63.200 0.027 0.000 0.986 109 S HN 0.563 nan 8.310 nan 0.000 0.502 110 P HA -0.014 nan 4.420 nan 0.000 0.222 110 P C 0.344 177.643 177.300 -0.002 0.000 1.142 110 P CA 0.975 63.998 63.100 -0.129 0.000 0.788 110 P CB 0.146 31.724 31.700 -0.204 0.000 0.767 111 K N -1.070 119.336 120.400 0.010 0.000 2.387 111 K HA 0.143 4.460 4.320 -0.005 0.000 0.198 111 K C 0.301 176.918 176.600 0.028 0.000 1.022 111 K CA -0.094 56.202 56.287 0.016 0.000 1.128 111 K CB -0.646 31.853 32.500 -0.001 0.000 0.853 111 K HN -0.080 nan 8.250 nan 0.000 0.523 112 S N 0.842 116.579 115.700 0.062 0.000 2.810 112 S HA -0.107 4.360 4.470 -0.005 0.000 0.329 112 S C 1.215 175.806 174.600 -0.015 0.000 1.231 112 S CA 0.386 58.617 58.200 0.052 0.000 1.042 112 S CB 0.187 63.439 63.200 0.087 0.000 0.756 112 S HN 0.482 nan 8.310 nan 0.000 0.504 113 S N 4.216 119.916 115.700 0.001 0.000 2.561 113 S HA 0.104 4.571 4.470 -0.005 0.000 0.225 113 S C 1.748 176.191 174.600 -0.262 0.000 0.977 113 S CA 0.310 58.454 58.200 -0.093 0.000 0.926 113 S CB -0.207 63.044 63.200 0.086 0.000 0.769 113 S HN 0.918 nan 8.310 nan 0.000 0.533 114 A N 1.020 123.781 122.820 -0.099 0.000 2.067 114 A HA 0.443 4.760 4.320 -0.005 0.000 0.217 114 A C 0.799 178.292 177.584 -0.152 0.000 1.156 114 A CA 0.370 52.353 52.037 -0.091 0.000 0.683 114 A CB -0.244 18.770 19.000 0.024 0.000 0.808 114 A HN 0.558 nan 8.150 nan 0.000 0.455 115 L N -0.772 120.305 121.223 -0.243 0.000 2.381 115 L HA 0.468 4.805 4.340 -0.005 0.000 0.268 115 L C -0.386 176.172 176.870 -0.520 0.000 0.997 115 L CA -0.539 54.077 54.840 -0.375 0.000 0.818 115 L CB 2.066 43.909 42.059 -0.360 0.000 1.310 115 L HN 0.275 nan 8.230 nan 0.000 0.416 116 Q N 1.571 120.921 119.800 -0.751 0.000 2.330 116 Q HA 0.365 4.702 4.340 -0.005 0.000 0.269 116 Q C -1.980 173.735 176.000 -0.476 0.000 1.022 116 Q CA -0.634 54.809 55.803 -0.599 0.000 0.796 116 Q CB 1.736 30.091 28.738 -0.638 0.000 1.271 116 Q HN 0.507 nan 8.270 nan 0.000 0.450 117 W N 5.032 126.256 121.300 -0.128 0.000 2.349 117 W HA 0.470 5.126 4.660 -0.006 0.000 0.309 117 W C -0.785 175.791 176.519 0.095 0.000 1.083 117 W CA -0.430 56.933 57.345 0.029 0.000 1.224 117 W CB 0.883 30.352 29.460 0.015 0.000 1.256 117 W HN 0.404 nan 8.180 nan 0.000 0.461 118 L N 3.745 125.204 121.223 0.393 0.000 2.334 118 L HA 0.551 4.888 4.340 -0.005 0.000 0.276 118 L C 0.887 177.923 176.870 0.277 0.000 1.014 118 L CA -0.988 54.022 54.840 0.282 0.000 0.815 118 L CB 1.503 43.708 42.059 0.243 0.000 1.268 118 L HN 0.417 nan 8.230 nan 0.000 0.428 119 T N -1.301 113.363 114.554 0.183 0.000 2.788 119 T HA 0.226 4.573 4.350 -0.005 0.000 0.287 119 T C -1.978 172.783 174.700 0.101 0.000 1.007 119 T CA -1.559 60.621 62.100 0.132 0.000 1.005 119 T CB 1.020 69.939 68.868 0.085 0.000 1.012 119 T HN 0.336 nan 8.240 nan 0.000 0.530 120 P HA -0.031 nan 4.420 nan 0.000 0.220 120 P C 1.040 178.362 177.300 0.036 0.000 1.148 120 P CA 0.921 64.046 63.100 0.040 0.000 0.803 120 P CB -0.043 31.651 31.700 -0.010 0.000 0.782 121 E N -0.420 119.799 120.200 0.033 0.000 2.268 121 E HA -0.149 4.198 4.350 -0.005 0.000 0.195 121 E C 1.749 178.372 176.600 0.037 0.000 0.995 121 E CA 0.869 57.285 56.400 0.027 0.000 0.836 121 E CB -0.703 29.009 29.700 0.021 0.000 0.763 121 E HN 0.429 nan 8.360 nan 0.000 0.491 122 Q N 0.390 120.221 119.800 0.053 0.000 2.403 122 Q HA 0.049 4.386 4.340 -0.005 0.000 0.203 122 Q C 0.423 176.440 176.000 0.029 0.000 0.932 122 Q CA 0.663 56.499 55.803 0.055 0.000 0.945 122 Q CB 0.334 29.121 28.738 0.081 0.000 1.045 122 Q HN 0.291 nan 8.270 nan 0.000 0.511 123 T N -4.284 110.287 114.554 0.029 0.000 2.910 123 T HA 0.307 4.654 4.350 -0.005 0.000 0.279 123 T C 1.077 175.786 174.700 0.016 0.000 0.989 123 T CA -0.630 61.473 62.100 0.005 0.000 0.968 123 T CB 1.684 70.590 68.868 0.064 0.000 1.135 123 T HN -0.169 nan 8.240 nan 0.000 0.562 124 S N 0.057 115.767 115.700 0.017 0.000 2.395 124 S HA 0.128 4.595 4.470 -0.005 0.000 0.225 124 S C 2.162 176.784 174.600 0.038 0.000 1.027 124 S CA 0.872 59.088 58.200 0.026 0.000 0.965 124 S CB -0.743 62.474 63.200 0.028 0.000 0.812 124 S HN 0.942 nan 8.310 nan 0.000 0.482 125 G N 0.474 109.309 108.800 0.059 0.000 2.539 125 G HA2 0.042 3.999 3.960 -0.005 0.000 0.215 125 G HA3 0.042 3.999 3.960 -0.005 0.000 0.215 125 G C 0.443 175.359 174.900 0.027 0.000 1.141 125 G CA 0.265 45.400 45.100 0.059 0.000 0.806 125 G HN 0.256 nan 8.290 nan 0.000 0.533 126 K N -0.709 119.705 120.400 0.023 0.000 3.553 126 K HA -0.169 4.148 4.320 -0.005 0.000 0.303 126 K C 0.958 177.526 176.600 -0.053 0.000 1.327 126 K CA 1.574 57.859 56.287 -0.004 0.000 0.983 126 K CB -1.604 30.893 32.500 -0.005 0.000 1.275 126 K HN 0.609 nan 8.250 nan 0.000 0.453 127 E N -0.275 119.859 120.200 -0.111 0.000 2.434 127 E HA 0.082 4.429 4.350 -0.005 0.000 0.207 127 E C 0.242 176.553 176.600 -0.481 0.000 0.929 127 E CA 0.085 56.301 56.400 -0.306 0.000 1.001 127 E CB 0.444 29.888 29.700 -0.427 0.000 1.016 127 E HN 0.337 nan 8.360 nan 0.000 0.502 128 H N 0.397 119.463 119.070 -0.006 0.000 2.821 128 H HA 0.316 4.869 4.556 -0.005 0.000 0.373 128 H C -2.343 172.953 175.328 -0.054 0.000 1.165 128 H CA -2.031 53.984 56.048 -0.054 0.000 1.154 128 H CB 1.955 31.688 29.762 -0.049 0.000 1.765 128 H HN -0.050 nan 8.280 nan 0.000 0.549 129 P HA 0.188 nan 4.420 nan 0.000 0.302 129 P C -1.114 176.212 177.300 0.044 0.000 1.307 129 P CA -0.249 62.817 63.100 -0.057 0.000 0.754 129 P CB 1.619 33.142 31.700 -0.293 0.000 1.298 130 Y N -1.053 119.331 120.300 0.140 0.000 2.521 130 Y HA 0.531 5.078 4.550 -0.005 0.000 0.332 130 Y C -1.876 174.240 175.900 0.361 0.000 1.121 130 Y CA -1.067 57.177 58.100 0.239 0.000 1.037 130 Y CB 1.335 39.898 38.460 0.171 0.000 1.330 130 Y HN 0.283 nan 8.280 nan 0.000 0.452 131 L N 7.502 128.887 121.223 0.271 0.000 2.386 131 L HA 0.829 5.166 4.340 -0.005 0.000 0.271 131 L C -1.905 174.965 176.870 0.001 0.000 0.993 131 L CA -0.780 54.007 54.840 -0.089 0.000 0.819 131 L CB 1.410 43.098 42.059 -0.618 0.000 1.294 131 L HN 0.478 nan 8.230 nan 0.000 0.414 132 F N 1.703 121.638 119.950 -0.025 0.000 2.599 132 F HA 0.904 5.428 4.527 -0.005 0.000 0.311 132 F C -0.486 175.347 175.800 0.055 0.000 1.076 132 F CA -0.615 57.422 58.000 0.062 0.000 0.937 132 F CB 1.306 40.452 39.000 0.245 0.000 1.282 132 F HN 0.598 nan 8.300 nan 0.000 0.460 133 S N 1.472 117.363 115.700 0.317 0.000 2.651 133 S HA 0.706 5.173 4.470 -0.005 0.000 0.291 133 S C -0.852 174.001 174.600 0.421 0.000 1.141 133 S CA -0.556 57.761 58.200 0.196 0.000 1.027 133 S CB 1.821 65.055 63.200 0.058 0.000 1.043 133 S HN 0.902 nan 8.310 nan 0.000 0.530 134 Q N 0.940 120.894 119.800 0.257 0.000 3.147 134 Q HA 0.409 4.746 4.340 -0.005 0.000 0.224 134 Q C -0.570 175.501 176.000 0.118 0.000 0.901 134 Q CA -0.465 55.481 55.803 0.238 0.000 0.729 134 Q CB 0.092 29.003 28.738 0.287 0.000 1.363 134 Q HN 0.784 nan 8.270 nan 0.000 0.467 135 C N 1.543 120.905 119.300 0.104 0.000 2.464 135 C HA 0.123 4.580 4.460 -0.005 0.000 0.278 135 C C 1.141 176.217 174.990 0.143 0.000 1.375 135 C CA 0.188 59.286 59.018 0.132 0.000 1.761 135 C CB -0.217 27.575 27.740 0.088 0.000 1.944 135 C HN 0.733 nan 8.230 nan 0.000 0.509 136 Q N 0.061 119.909 119.800 0.081 0.000 2.364 136 Q HA 0.315 4.652 4.340 -0.005 0.000 0.267 136 Q C 0.950 176.801 176.000 -0.249 0.000 0.999 136 Q CA 0.222 55.937 55.803 -0.147 0.000 0.886 136 Q CB 0.953 29.573 28.738 -0.197 0.000 1.243 136 Q HN 0.493 nan 8.270 nan 0.000 0.415 137 A N 4.536 126.984 122.820 -0.620 0.000 1.874 137 A HA -0.014 4.303 4.320 -0.005 0.000 0.214 137 A C 1.235 178.472 177.584 -0.579 0.000 1.189 137 A CA 1.149 52.442 52.037 -1.240 0.000 0.615 137 A CB -0.088 17.646 19.000 -2.110 0.000 0.830 137 A HN 0.801 nan 8.150 nan 0.000 0.443 138 I N -5.227 115.039 120.570 -0.506 0.000 3.176 138 I HA 0.417 4.584 4.170 -0.005 0.000 0.339 138 I C 0.230 176.114 176.117 -0.389 0.000 1.505 138 I CA -0.329 60.795 61.300 -0.293 0.000 0.969 138 I CB 0.183 38.070 38.000 -0.189 0.000 1.636 138 I HN 0.112 nan 8.210 nan 0.000 0.523 139 H N -0.316 118.730 119.070 -0.040 0.000 2.622 139 H HA 0.155 4.708 4.556 -0.005 0.000 0.269 139 H C 1.889 177.208 175.328 -0.016 0.000 0.977 139 H CA 0.240 56.275 56.048 -0.022 0.000 1.179 139 H CB 0.660 30.408 29.762 -0.023 0.000 1.458 139 H HN 0.679 nan 8.280 nan 0.000 0.531 140 C N 2.385 121.729 119.300 0.073 0.000 2.411 140 C HA -0.131 4.326 4.460 -0.005 0.000 0.279 140 C C 2.983 177.956 174.990 -0.029 0.000 1.288 140 C CA 1.076 60.103 59.018 0.016 0.000 1.764 140 C CB -0.724 27.019 27.740 0.005 0.000 1.974 140 C HN 0.625 nan 8.230 nan 0.000 0.498 141 R N 0.990 121.476 120.500 -0.023 0.000 2.193 141 R HA 0.013 4.350 4.340 -0.005 0.000 0.229 141 R C 1.819 178.093 176.300 -0.043 0.000 1.110 141 R CA 1.632 57.701 56.100 -0.051 0.000 0.988 141 R CB -0.637 29.641 30.300 -0.037 0.000 0.871 141 R HN 0.477 nan 8.270 nan 0.000 0.458 142 A N 0.698 123.522 122.820 0.007 0.000 2.238 142 A HA 0.214 4.532 4.320 -0.005 0.000 0.208 142 A C 1.706 179.308 177.584 0.029 0.000 1.177 142 A CA 0.232 52.289 52.037 0.035 0.000 0.804 142 A CB -0.106 18.950 19.000 0.093 0.000 0.823 142 A HN 0.343 nan 8.150 nan 0.000 0.482 143 I N -1.291 119.270 120.570 -0.015 0.000 3.718 143 I HA 0.215 4.382 4.170 -0.005 0.000 0.297 143 I C -0.098 175.931 176.117 -0.147 0.000 1.220 143 I CA 0.294 61.592 61.300 -0.003 0.000 1.381 143 I CB 0.521 38.508 38.000 -0.022 0.000 1.238 143 I HN 0.353 nan 8.210 nan 0.000 0.448 144 L N -2.397 118.629 121.223 -0.327 0.000 2.518 144 L HA 0.666 5.003 4.340 -0.005 0.000 0.257 144 L C -3.162 173.426 176.870 -0.470 0.000 0.980 144 L CA -1.885 52.518 54.840 -0.728 0.000 0.837 144 L CB 1.067 42.747 42.059 -0.633 0.000 1.410 144 L HN -0.297 nan 8.230 nan 0.000 0.410 145 P HA 0.348 nan 4.420 nan 0.000 0.276 145 P C -0.891 176.288 177.300 -0.200 0.000 1.235 145 P CA -0.173 62.765 63.100 -0.270 0.000 0.772 145 P CB 0.941 32.499 31.700 -0.237 0.000 0.871 146 C N 0.799 120.022 119.300 -0.128 0.000 3.306 146 C HA 0.373 4.831 4.460 -0.005 0.000 0.335 146 C C -0.579 174.383 174.990 -0.047 0.000 1.382 146 C CA -0.930 58.035 59.018 -0.089 0.000 1.254 146 C CB 0.779 28.461 27.740 -0.096 0.000 1.555 146 C HN 0.493 nan 8.230 nan 0.000 0.463 147 Q N 1.175 120.959 119.800 -0.027 0.000 2.402 147 Q HA 0.201 4.538 4.340 -0.005 0.000 0.238 147 Q C -0.614 175.394 176.000 0.014 0.000 1.126 147 Q CA 0.323 56.123 55.803 -0.005 0.000 0.904 147 Q CB 0.330 29.067 28.738 -0.001 0.000 1.357 147 Q HN 0.612 nan 8.270 nan 0.000 0.491 148 D N 2.542 122.958 120.400 0.027 0.000 2.619 148 D HA 0.049 4.686 4.640 -0.005 0.000 0.224 148 D C -0.994 175.384 176.300 0.129 0.000 1.133 148 D CA 0.248 54.289 54.000 0.068 0.000 1.017 148 D CB 0.153 40.981 40.800 0.047 0.000 1.077 148 D HN 0.312 nan 8.370 nan 0.000 0.503 149 T N 0.989 115.610 114.554 0.113 0.000 3.105 149 T HA 0.351 4.698 4.350 -0.005 0.000 0.321 149 T C -2.475 172.246 174.700 0.035 0.000 1.135 149 T CA -1.522 60.625 62.100 0.077 0.000 1.053 149 T CB 1.944 70.827 68.868 0.025 0.000 1.133 149 T HN -0.097 nan 8.240 nan 0.000 0.463 150 P HA 0.076 nan 4.420 nan 0.000 0.242 150 P C 1.097 178.346 177.300 -0.084 0.000 1.197 150 P CA 0.246 63.313 63.100 -0.056 0.000 0.765 150 P CB -0.114 31.413 31.700 -0.289 0.000 0.936 151 S N -1.840 113.810 115.700 -0.083 0.000 2.562 151 S HA 0.087 4.554 4.470 -0.005 0.000 0.221 151 S C 0.732 175.316 174.600 -0.028 0.000 0.975 151 S CA -0.077 58.086 58.200 -0.061 0.000 0.918 151 S CB -0.558 62.611 63.200 -0.052 0.000 0.772 151 S HN -0.072 nan 8.310 nan 0.000 0.531 152 V N 1.757 121.662 119.914 -0.014 0.000 2.540 152 V HA 0.495 4.612 4.120 -0.005 0.000 0.302 152 V C -0.550 175.547 176.094 0.004 0.000 1.035 152 V CA -0.777 61.523 62.300 -0.001 0.000 0.873 152 V CB 1.919 33.744 31.823 0.003 0.000 0.992 152 V HN 0.247 nan 8.190 nan 0.000 0.428 153 K N 5.485 125.893 120.400 0.013 0.000 2.397 153 K HA 0.827 5.144 4.320 -0.005 0.000 0.253 153 K C -1.274 175.346 176.600 0.034 0.000 0.932 153 K CA -0.659 55.642 56.287 0.024 0.000 0.795 153 K CB 2.510 35.034 32.500 0.041 0.000 1.159 153 K HN 0.638 nan 8.250 nan 0.000 0.424 154 L N -1.374 119.875 121.223 0.044 0.000 2.376 154 L HA 0.654 4.991 4.340 -0.005 0.000 0.258 154 L C -0.053 176.872 176.870 0.092 0.000 1.013 154 L CA -0.941 53.934 54.840 0.059 0.000 0.822 154 L CB 1.815 43.893 42.059 0.033 0.000 1.388 154 L HN 0.595 nan 8.230 nan 0.000 0.413 155 T N -1.396 113.233 114.554 0.126 0.000 2.881 155 T HA 0.714 5.061 4.350 -0.005 0.000 0.278 155 T C -0.695 174.047 174.700 0.071 0.000 0.982 155 T CA -0.390 61.802 62.100 0.153 0.000 0.989 155 T CB 1.302 70.307 68.868 0.228 0.000 1.058 155 T HN 0.901 nan 8.240 nan 0.000 0.529 156 Y N -1.521 118.730 120.300 -0.082 0.000 2.581 156 Y HA 0.697 5.244 4.550 -0.005 0.000 0.337 156 Y C -0.892 175.018 175.900 0.018 0.000 1.108 156 Y CA -1.162 56.770 58.100 -0.280 0.000 1.033 156 Y CB 1.102 39.439 38.460 -0.206 0.000 1.318 156 Y HN 1.020 nan 8.280 nan 0.000 0.459 157 T N 0.376 115.101 114.554 0.285 0.000 2.906 157 T HA 0.988 5.336 4.350 -0.005 0.000 0.295 157 T C -0.793 174.080 174.700 0.289 0.000 1.075 157 T CA -0.392 61.921 62.100 0.356 0.000 1.005 157 T CB 1.746 70.939 68.868 0.543 0.000 1.136 157 T HN 1.648 nan 8.240 nan 0.000 0.498 158 A N 1.149 124.125 122.820 0.260 0.000 2.574 158 A HA 0.754 5.071 4.320 -0.005 0.000 0.297 158 A C -1.431 176.272 177.584 0.198 0.000 1.062 158 A CA -0.966 51.158 52.037 0.145 0.000 0.686 158 A CB 1.498 20.681 19.000 0.305 0.000 1.285 158 A HN 0.845 nan 8.150 nan 0.000 0.403 159 E N 0.590 120.849 120.200 0.099 0.000 2.241 159 E HA 0.533 4.880 4.350 -0.005 0.000 0.263 159 E C -1.563 175.121 176.600 0.141 0.000 0.882 159 E CA -0.640 55.836 56.400 0.127 0.000 0.769 159 E CB 2.438 32.201 29.700 0.105 0.000 1.185 159 E HN 0.368 nan 8.360 nan 0.000 0.415 160 V N 2.157 122.196 119.914 0.208 0.000 2.443 160 V HA 0.306 4.423 4.120 -0.005 0.000 0.293 160 V C -0.287 175.927 176.094 0.200 0.000 1.021 160 V CA -0.735 61.687 62.300 0.203 0.000 0.848 160 V CB 1.741 33.727 31.823 0.272 0.000 0.998 160 V HN 0.597 nan 8.190 nan 0.000 0.424 161 S N 4.728 120.507 115.700 0.132 0.000 2.457 161 S HA 0.787 5.254 4.470 -0.005 0.000 0.289 161 S C -0.507 174.181 174.600 0.147 0.000 1.163 161 S CA -0.392 57.883 58.200 0.125 0.000 1.078 161 S CB 1.046 64.291 63.200 0.074 0.000 0.987 161 S HN 1.127 nan 8.310 nan 0.000 0.482 162 V N 2.395 122.425 119.914 0.194 0.000 3.078 162 V HA 0.771 4.888 4.120 -0.005 0.000 0.311 162 V C -3.036 173.182 176.094 0.207 0.000 1.138 162 V CA -2.951 59.484 62.300 0.224 0.000 1.007 162 V CB 1.101 33.077 31.823 0.255 0.000 1.045 162 V HN 0.619 nan 8.190 nan 0.000 0.432 163 P HA 0.058 nan 4.420 nan 0.000 0.263 163 P C 0.486 177.861 177.300 0.124 0.000 1.175 163 P CA 0.311 63.505 63.100 0.157 0.000 0.761 163 P CB 0.285 32.075 31.700 0.150 0.000 0.794 164 K N 3.738 124.192 120.400 0.090 0.000 2.362 164 K HA -0.143 4.174 4.320 -0.005 0.000 0.200 164 K C 0.973 177.611 176.600 0.064 0.000 1.046 164 K CA 1.152 57.486 56.287 0.077 0.000 0.952 164 K CB -0.193 32.333 32.500 0.044 0.000 0.753 164 K HN 0.380 nan 8.250 nan 0.000 0.466 165 E N 1.376 121.589 120.200 0.022 0.000 2.502 165 E HA 0.035 4.382 4.350 -0.005 0.000 0.194 165 E C 0.531 177.048 176.600 -0.139 0.000 1.062 165 E CA 0.122 56.489 56.400 -0.054 0.000 0.867 165 E CB -0.105 29.546 29.700 -0.082 0.000 0.888 165 E HN 0.370 nan 8.360 nan 0.000 0.510 166 L N 0.619 121.809 121.223 -0.054 0.000 2.332 166 L HA 0.497 4.834 4.340 -0.005 0.000 0.269 166 L C -0.259 176.628 176.870 0.029 0.000 1.016 166 L CA -1.301 53.496 54.840 -0.071 0.000 0.809 166 L CB 2.018 44.044 42.059 -0.054 0.000 1.280 166 L HN -0.223 nan 8.230 nan 0.000 0.447 167 V N 0.739 120.586 119.914 -0.111 0.000 2.495 167 V HA 0.611 4.728 4.120 -0.005 0.000 0.298 167 V C 0.030 175.792 176.094 -0.552 0.000 1.031 167 V CA -0.616 61.470 62.300 -0.357 0.000 0.871 167 V CB 1.667 33.369 31.823 -0.201 0.000 0.988 167 V HN 0.844 nan 8.190 nan 0.000 0.432 168 A N 6.130 128.346 122.820 -1.008 0.000 2.301 168 A HA 0.924 5.241 4.320 -0.005 0.000 0.312 168 A C -0.810 176.545 177.584 -0.381 0.000 1.182 168 A CA -0.396 51.324 52.037 -0.530 0.000 0.826 168 A CB 0.583 19.474 19.000 -0.181 0.000 1.134 168 A HN 0.790 nan 8.150 nan 0.000 0.501 169 L N 1.840 122.841 121.223 -0.370 0.000 2.371 169 L HA 0.697 5.034 4.340 -0.005 0.000 0.262 169 L C -0.276 176.237 176.870 -0.595 0.000 1.006 169 L CA -0.400 54.186 54.840 -0.423 0.000 0.818 169 L CB 2.222 43.943 42.059 -0.563 0.000 1.354 169 L HN 0.734 nan 8.230 nan 0.000 0.415 170 M N 0.027 119.156 119.600 -0.786 0.000 2.704 170 M HA 0.287 4.764 4.480 -0.005 0.000 0.284 170 M C -0.131 176.015 176.300 -0.257 0.000 1.275 170 M CA -0.723 54.232 55.300 -0.574 0.000 0.811 170 M CB 2.466 34.552 32.600 -0.858 0.000 1.741 170 M HN 0.569 nan 8.290 nan 0.000 0.458 171 S N 0.476 116.109 115.700 -0.111 0.000 4.117 171 S HA 0.604 5.071 4.470 -0.005 0.000 0.191 171 S C -0.308 174.275 174.600 -0.028 0.000 1.308 171 S CA -0.231 57.929 58.200 -0.067 0.000 0.906 171 S CB -1.077 62.066 63.200 -0.096 0.000 1.565 171 S HN 0.736 nan 8.310 nan 0.000 0.439 172 A N 2.091 124.884 122.820 -0.045 0.000 2.566 172 A HA 0.581 4.898 4.320 -0.005 0.000 0.290 172 A C -0.860 176.774 177.584 0.084 0.000 1.071 172 A CA -0.981 51.023 52.037 -0.054 0.000 0.658 172 A CB 0.465 19.354 19.000 -0.186 0.000 1.285 172 A HN 0.381 nan 8.150 nan 0.000 0.427 173 I N 1.318 121.944 120.570 0.094 0.000 2.496 173 I HA 0.191 4.358 4.170 -0.005 0.000 0.285 173 I C 0.944 177.181 176.117 0.199 0.000 1.080 173 I CA 0.147 61.530 61.300 0.138 0.000 1.404 173 I CB 0.332 38.389 38.000 0.095 0.000 1.403 173 I HN 0.647 nan 8.210 nan 0.000 0.539 174 R N 3.860 124.483 120.500 0.205 0.000 2.489 174 R HA 0.019 4.356 4.340 -0.005 0.000 0.287 174 R C -0.020 176.287 176.300 0.013 0.000 1.053 174 R CA 0.130 56.304 56.100 0.124 0.000 1.036 174 R CB 0.416 30.806 30.300 0.150 0.000 0.966 174 R HN 0.472 nan 8.270 nan 0.000 0.432 175 D N 1.447 121.777 120.400 -0.116 0.000 2.650 175 D HA 0.222 4.859 4.640 -0.005 0.000 0.265 175 D C -0.213 176.027 176.300 -0.100 0.000 1.339 175 D CA 0.402 54.359 54.000 -0.072 0.000 0.816 175 D CB 0.569 41.342 40.800 -0.045 0.000 1.091 175 D HN 0.763 nan 8.370 nan 0.000 0.483 176 G N 0.847 109.578 108.800 -0.116 0.000 2.440 176 G HA2 0.169 4.126 3.960 -0.005 0.000 0.684 176 G HA3 0.169 4.126 3.960 -0.005 0.000 0.684 176 G C -1.164 173.634 174.900 -0.170 0.000 1.309 176 G CA -0.453 44.585 45.100 -0.103 0.000 0.931 176 G HN 0.278 nan 8.290 nan 0.000 0.612 177 E N -1.424 118.667 120.200 -0.182 0.000 2.331 177 E HA 0.819 5.166 4.350 -0.005 0.000 0.275 177 E C -0.395 176.065 176.600 -0.233 0.000 0.895 177 E CA -0.359 55.842 56.400 -0.332 0.000 0.753 177 E CB 2.433 31.809 29.700 -0.541 0.000 1.216 177 E HN 1.358 nan 8.360 nan 0.000 0.434 178 T N -0.605 113.807 114.554 -0.237 0.000 2.843 178 T HA 0.533 4.880 4.350 -0.005 0.000 0.302 178 T C -2.913 171.706 174.700 -0.135 0.000 1.232 178 T CA -2.044 59.968 62.100 -0.147 0.000 1.009 178 T CB 1.145 69.959 68.868 -0.091 0.000 1.254 178 T HN 0.273 nan 8.240 nan 0.000 0.504 179 P HA 0.210 nan 4.420 nan 0.000 0.268 179 P C -0.670 176.604 177.300 -0.043 0.000 1.208 179 P CA -0.141 62.925 63.100 -0.057 0.000 0.777 179 P CB 0.299 31.979 31.700 -0.034 0.000 0.875 180 D N 2.637 123.023 120.400 -0.024 0.000 2.343 180 D HA 0.088 4.725 4.640 -0.005 0.000 0.255 180 D C -1.652 174.646 176.300 -0.002 0.000 1.187 180 D CA -1.938 52.057 54.000 -0.007 0.000 0.875 180 D CB 0.635 41.441 40.800 0.010 0.000 1.136 180 D HN 0.125 nan 8.370 nan 0.000 0.469 181 P HA 0.022 nan 4.420 nan 0.000 0.233 181 P C 0.344 177.647 177.300 0.005 0.000 1.167 181 P CA 0.688 63.788 63.100 0.000 0.000 0.770 181 P CB 0.368 32.069 31.700 0.000 0.000 0.837 182 E N -1.016 119.188 120.200 0.008 0.000 2.474 182 E HA 0.050 4.397 4.350 -0.005 0.000 0.195 182 E C -0.114 176.493 176.600 0.011 0.000 1.039 182 E CA 0.158 56.563 56.400 0.009 0.000 0.881 182 E CB 0.235 29.941 29.700 0.010 0.000 0.970 182 E HN 0.045 nan 8.360 nan 0.000 0.486 183 D N -0.537 119.871 120.400 0.013 0.000 2.369 183 D HA 0.035 4.672 4.640 -0.005 0.000 0.185 183 D C -2.507 173.804 176.300 0.018 0.000 1.253 183 D CA -1.123 52.888 54.000 0.018 0.000 1.107 183 D CB 0.778 41.592 40.800 0.024 0.000 1.588 183 D HN -0.230 nan 8.370 nan 0.000 0.561 184 P HA -0.079 nan 4.420 nan 0.000 0.229 184 P C 1.129 178.441 177.300 0.020 0.000 1.150 184 P CA 0.856 63.963 63.100 0.013 0.000 0.765 184 P CB 0.135 31.841 31.700 0.010 0.000 0.783 185 S N -2.243 113.474 115.700 0.028 0.000 2.650 185 S HA 0.128 4.595 4.470 -0.005 0.000 0.219 185 S C 0.777 175.407 174.600 0.049 0.000 0.960 185 S CA -0.153 58.070 58.200 0.039 0.000 0.925 185 S CB -0.323 62.903 63.200 0.044 0.000 0.775 185 S HN 0.060 nan 8.310 nan 0.000 0.525 186 R N -0.011 120.514 120.500 0.042 0.000 2.867 186 R HA 0.626 4.963 4.340 -0.005 0.000 0.268 186 R C -1.087 175.229 176.300 0.027 0.000 1.014 186 R CA -0.823 55.310 56.100 0.055 0.000 0.946 186 R CB 1.573 31.910 30.300 0.063 0.000 1.208 186 R HN 0.073 nan 8.270 nan 0.000 0.477 187 K N 1.280 121.702 120.400 0.036 0.000 2.375 187 K HA 0.508 4.825 4.320 -0.005 0.000 0.249 187 K C -0.972 175.603 176.600 -0.042 0.000 0.942 187 K CA -0.650 55.602 56.287 -0.059 0.000 0.806 187 K CB 1.992 34.419 32.500 -0.122 0.000 1.227 187 K HN 0.398 nan 8.250 nan 0.000 0.430 188 I N 3.344 123.835 120.570 -0.131 0.000 2.339 188 I HA 0.258 4.425 4.170 -0.005 0.000 0.290 188 I C -0.980 175.017 176.117 -0.200 0.000 0.994 188 I CA -0.713 60.551 61.300 -0.061 0.000 1.191 188 I CB 0.713 38.695 38.000 -0.031 0.000 1.343 188 I HN 0.448 nan 8.210 nan 0.000 0.458 189 Y N 5.829 126.102 120.300 -0.046 0.000 2.342 189 Y HA 0.466 5.013 4.550 -0.005 0.000 0.334 189 Y C 0.120 175.779 175.900 -0.402 0.000 1.067 189 Y CA -0.524 57.444 58.100 -0.220 0.000 1.128 189 Y CB 1.425 39.819 38.460 -0.111 0.000 1.200 189 Y HN 0.371 nan 8.280 nan 0.000 0.464 190 K N 3.165 123.252 120.400 -0.521 0.000 2.267 190 K HA 0.707 5.024 4.320 -0.005 0.000 0.246 190 K C -1.727 174.365 176.600 -0.846 0.000 0.954 190 K CA -0.837 55.186 56.287 -0.439 0.000 0.824 190 K CB 1.961 34.364 32.500 -0.162 0.000 1.167 190 K HN 0.416 nan 8.250 nan 0.000 0.431 191 F N 1.015 121.019 119.950 0.090 0.000 2.619 191 F HA 0.505 5.029 4.527 -0.004 0.000 0.308 191 F C -0.740 175.061 175.800 0.001 0.000 1.097 191 F CA -0.933 57.096 58.000 0.047 0.000 0.953 191 F CB 1.519 40.562 39.000 0.072 0.000 1.287 191 F HN 0.339 nan 8.300 nan 0.000 0.446 192 I N 2.343 122.983 120.570 0.116 0.000 2.534 192 I HA 0.512 4.679 4.170 -0.005 0.000 0.288 192 I C -1.582 174.444 176.117 -0.152 0.000 1.077 192 I CA -0.451 60.841 61.300 -0.013 0.000 1.051 192 I CB 1.640 39.660 38.000 0.034 0.000 1.234 192 I HN 0.619 nan 8.210 nan 0.000 0.425 193 Q N 6.667 126.250 119.800 -0.361 0.000 2.413 193 Q HA 0.327 4.664 4.340 -0.005 0.000 0.258 193 Q C 0.047 175.973 176.000 -0.124 0.000 1.037 193 Q CA -0.473 55.135 55.803 -0.325 0.000 0.764 193 Q CB 1.391 29.707 28.738 -0.704 0.000 1.217 193 Q HN 0.736 nan 8.270 nan 0.000 0.490 194 K N 1.550 121.916 120.400 -0.057 0.000 2.365 194 K HA 0.154 4.471 4.320 -0.005 0.000 0.197 194 K C -0.191 176.362 176.600 -0.078 0.000 1.042 194 K CA 0.255 56.513 56.287 -0.048 0.000 0.987 194 K CB 0.442 32.904 32.500 -0.063 0.000 0.779 194 K HN 0.293 nan 8.250 nan 0.000 0.484 195 V N 3.908 123.778 119.914 -0.072 0.000 2.432 195 V HA 0.238 4.355 4.120 -0.005 0.000 0.275 195 V C -2.401 173.711 176.094 0.029 0.000 1.043 195 V CA -2.336 59.888 62.300 -0.127 0.000 0.925 195 V CB 0.958 32.530 31.823 -0.420 0.000 0.985 195 V HN 0.129 nan 8.190 nan 0.000 0.466 196 P HA 0.295 nan 4.420 nan 0.000 0.267 196 P C -0.579 176.812 177.300 0.150 0.000 1.205 196 P CA 0.243 63.387 63.100 0.074 0.000 0.765 196 P CB 0.329 32.048 31.700 0.032 0.000 0.828 197 I N 0.618 121.262 120.570 0.123 0.000 2.865 197 I HA 0.691 4.858 4.170 -0.005 0.000 0.302 197 I C -2.803 173.304 176.117 -0.017 0.000 1.140 197 I CA -3.473 57.876 61.300 0.080 0.000 1.021 197 I CB 2.691 40.737 38.000 0.077 0.000 1.233 197 I HN 0.057 nan 8.210 nan 0.000 0.427 198 P HA 0.047 nan 4.420 nan 0.000 0.272 198 P C 0.854 178.044 177.300 -0.184 0.000 1.223 198 P CA -0.310 62.709 63.100 -0.136 0.000 0.784 198 P CB 1.144 32.733 31.700 -0.185 0.000 0.923 199 C N 1.265 120.534 119.300 -0.052 0.000 2.432 199 C HA -0.113 4.344 4.460 -0.005 0.000 0.282 199 C C 2.609 177.589 174.990 -0.018 0.000 1.388 199 C CA 0.413 59.400 59.018 -0.051 0.000 1.777 199 C CB -2.569 25.157 27.740 -0.023 0.000 1.882 199 C HN 0.639 nan 8.230 nan 0.000 0.520 200 Y N 1.059 121.400 120.300 0.068 0.000 2.483 200 Y HA 0.190 4.738 4.550 -0.004 0.000 0.291 200 Y C 1.815 177.718 175.900 0.004 0.000 1.143 200 Y CA 0.737 58.886 58.100 0.082 0.000 1.289 200 Y CB -0.899 37.712 38.460 0.252 0.000 0.983 200 Y HN 0.278 nan 8.280 nan 0.000 0.556 201 L N 1.040 122.018 121.223 -0.407 0.000 2.591 201 L HA 0.187 4.524 4.340 -0.005 0.000 0.228 201 L C 0.370 177.124 176.870 -0.194 0.000 1.133 201 L CA -0.142 54.497 54.840 -0.334 0.000 0.880 201 L CB -0.166 41.623 42.059 -0.449 0.000 1.033 201 L HN 0.176 nan 8.230 nan 0.000 0.450 202 I N 1.139 121.602 120.570 -0.178 0.000 2.598 202 I HA 0.154 4.321 4.170 -0.005 0.000 0.284 202 I C 0.458 176.454 176.117 -0.201 0.000 1.140 202 I CA 0.188 61.343 61.300 -0.241 0.000 1.420 202 I CB 0.551 38.328 38.000 -0.373 0.000 1.387 202 I HN 0.040 nan 8.210 nan 0.000 0.553 203 A N 7.163 129.863 122.820 -0.200 0.000 2.515 203 A HA 0.882 5.199 4.320 -0.005 0.000 0.298 203 A C -1.525 175.988 177.584 -0.118 0.000 1.059 203 A CA -0.495 51.431 52.037 -0.184 0.000 0.698 203 A CB 1.949 20.704 19.000 -0.408 0.000 1.289 203 A HN 0.566 nan 8.150 nan 0.000 0.404 204 L N 1.475 122.691 121.223 -0.011 0.000 2.445 204 L HA 0.864 5.201 4.340 -0.005 0.000 0.262 204 L C -1.534 175.360 176.870 0.040 0.000 0.974 204 L CA -0.571 54.231 54.840 -0.064 0.000 0.822 204 L CB 2.079 44.058 42.059 -0.134 0.000 1.339 204 L HN 1.124 nan 8.230 nan 0.000 0.409 205 V N 5.084 124.940 119.914 -0.097 0.000 2.841 205 V HA 0.857 4.974 4.120 -0.005 0.000 0.310 205 V C -1.686 174.229 176.094 -0.299 0.000 1.090 205 V CA -0.336 61.851 62.300 -0.188 0.000 0.930 205 V CB 2.431 34.061 31.823 -0.322 0.000 1.014 205 V HN 0.606 nan 8.190 nan 0.000 0.425 206 V N 5.833 125.545 119.914 -0.337 0.000 2.525 206 V HA 1.021 5.138 4.120 -0.005 0.000 0.299 206 V C 0.381 176.246 176.094 -0.382 0.000 1.034 206 V CA 0.487 62.637 62.300 -0.249 0.000 0.863 206 V CB 1.130 32.947 31.823 -0.010 0.000 0.999 206 V HN 1.368 nan 8.190 nan 0.000 0.423 207 G N 2.783 111.352 108.800 -0.386 0.000 2.430 207 G HA2 0.611 4.568 3.960 -0.005 0.000 0.300 207 G HA3 0.611 4.568 3.960 -0.005 0.000 0.300 207 G C -0.992 173.808 174.900 -0.168 0.000 1.330 207 G CA -0.088 44.783 45.100 -0.382 0.000 0.813 207 G HN 1.041 nan 8.290 nan 0.000 0.487 208 A N 0.506 123.312 122.820 -0.024 0.000 2.915 208 A HA 0.627 4.944 4.320 -0.005 0.000 0.292 208 A C 0.087 177.720 177.584 0.083 0.000 1.632 208 A CA -0.025 52.010 52.037 -0.003 0.000 1.337 208 A CB -0.951 18.093 19.000 0.075 0.000 1.111 208 A HN 0.513 nan 8.150 nan 0.000 0.569 209 L N 2.037 123.307 121.223 0.078 0.000 2.309 209 L HA 0.473 4.810 4.340 -0.005 0.000 0.282 209 L C 0.080 177.106 176.870 0.261 0.000 1.036 209 L CA -0.538 54.417 54.840 0.192 0.000 0.806 209 L CB 1.459 43.629 42.059 0.186 0.000 1.220 209 L HN 0.541 nan 8.230 nan 0.000 0.429 210 E N 1.614 121.945 120.200 0.218 0.000 2.281 210 E HA 0.611 4.958 4.350 -0.005 0.000 0.262 210 E C -0.964 175.580 176.600 -0.093 0.000 0.933 210 E CA -0.523 55.930 56.400 0.087 0.000 0.809 210 E CB 2.404 32.123 29.700 0.033 0.000 1.242 210 E HN 0.583 nan 8.360 nan 0.000 0.418 211 S N 0.570 116.033 115.700 -0.396 0.000 2.569 211 S HA 0.748 5.215 4.470 -0.005 0.000 0.280 211 S C -0.614 173.738 174.600 -0.414 0.000 1.111 211 S CA -1.001 56.750 58.200 -0.748 0.000 0.887 211 S CB 2.665 64.804 63.200 -1.769 0.000 1.095 211 S HN 0.526 nan 8.310 nan 0.000 0.476 212 R N 0.958 121.250 120.500 -0.346 0.000 2.564 212 R HA 0.391 4.728 4.340 -0.005 0.000 0.284 212 R C -1.178 175.030 176.300 -0.152 0.000 1.031 212 R CA -0.434 55.554 56.100 -0.186 0.000 0.904 212 R CB 1.791 32.033 30.300 -0.096 0.000 1.199 212 R HN 0.872 nan 8.270 nan 0.000 0.443 213 Q N 4.294 124.034 119.800 -0.099 0.000 2.313 213 Q HA 0.200 4.537 4.340 -0.005 0.000 0.266 213 Q C 0.454 176.450 176.000 -0.008 0.000 0.989 213 Q CA 0.073 55.847 55.803 -0.049 0.000 0.890 213 Q CB 0.803 29.526 28.738 -0.025 0.000 1.200 213 Q HN 0.779 nan 8.270 nan 0.000 0.396 214 I N 0.005 120.588 120.570 0.021 0.000 4.338 214 I HA 0.578 4.745 4.170 -0.005 0.000 0.329 214 I C 0.357 176.506 176.117 0.054 0.000 1.378 214 I CA -0.312 61.014 61.300 0.045 0.000 1.170 214 I CB 1.081 39.124 38.000 0.071 0.000 1.206 214 I HN 0.517 nan 8.210 nan 0.000 0.432 215 G N 1.299 110.133 108.800 0.057 0.000 2.600 215 G HA2 0.416 4.373 3.960 -0.005 0.000 0.293 215 G HA3 0.416 4.373 3.960 -0.005 0.000 0.293 215 G C -2.694 172.242 174.900 0.059 0.000 1.408 215 G CA -0.478 44.657 45.100 0.058 0.000 0.782 215 G HN -0.249 nan 8.290 nan 0.000 0.482 216 P HA -0.050 nan 4.420 nan 0.000 0.220 216 P C 0.833 178.181 177.300 0.080 0.000 1.148 216 P CA 0.974 64.111 63.100 0.061 0.000 0.803 216 P CB 0.183 31.917 31.700 0.056 0.000 0.782 217 R N -1.824 118.734 120.500 0.095 0.000 2.659 217 R HA 0.403 4.740 4.340 -0.005 0.000 0.418 217 R C -0.688 175.706 176.300 0.156 0.000 1.076 217 R CA -0.308 55.871 56.100 0.131 0.000 1.093 217 R CB -0.161 30.226 30.300 0.144 0.000 1.400 217 R HN -0.184 nan 8.270 nan 0.000 0.583 218 T N 1.604 116.236 114.554 0.130 0.000 3.031 218 T HA 0.364 4.711 4.350 -0.005 0.000 0.305 218 T C -1.230 173.518 174.700 0.081 0.000 0.985 218 T CA -0.616 61.565 62.100 0.135 0.000 1.008 218 T CB 1.772 70.743 68.868 0.171 0.000 1.005 218 T HN -0.053 nan 8.240 nan 0.000 0.444 219 L N 2.846 124.109 121.223 0.067 0.000 2.334 219 L HA 0.687 5.024 4.340 -0.005 0.000 0.275 219 L C 0.084 176.932 176.870 -0.037 0.000 1.036 219 L CA -0.917 53.886 54.840 -0.062 0.000 0.807 219 L CB 1.579 43.516 42.059 -0.203 0.000 1.231 219 L HN 0.470 nan 8.230 nan 0.000 0.438 220 V N 2.552 122.406 119.914 -0.100 0.000 2.427 220 V HA 0.515 4.633 4.120 -0.005 0.000 0.286 220 V C -1.336 174.680 176.094 -0.130 0.000 1.034 220 V CA -0.396 61.908 62.300 0.006 0.000 0.893 220 V CB 1.316 33.211 31.823 0.120 0.000 0.982 220 V HN 0.725 nan 8.190 nan 0.000 0.452 221 W N 4.939 126.240 121.300 0.001 0.000 2.632 221 W HA 0.791 5.448 4.660 -0.005 0.000 0.328 221 W C 0.138 176.647 176.519 -0.016 0.000 1.044 221 W CA 0.018 57.354 57.345 -0.014 0.000 1.225 221 W CB 2.104 31.532 29.460 -0.054 0.000 1.396 221 W HN 0.827 nan 8.180 nan 0.000 0.499 222 S N -0.227 115.613 115.700 0.233 0.000 2.683 222 S HA 0.378 4.845 4.470 -0.005 0.000 0.269 222 S C -0.983 173.717 174.600 0.167 0.000 1.165 222 S CA -1.293 57.006 58.200 0.165 0.000 0.840 222 S CB 1.149 64.416 63.200 0.111 0.000 1.169 222 S HN 0.474 nan 8.310 nan 0.000 0.490 223 E N 0.977 121.268 120.200 0.151 0.000 2.415 223 E HA 0.115 4.463 4.350 -0.005 0.000 0.262 223 E C 0.834 177.491 176.600 0.094 0.000 1.038 223 E CA -0.297 56.185 56.400 0.137 0.000 0.921 223 E CB 0.562 30.337 29.700 0.125 0.000 0.950 223 E HN 0.616 nan 8.360 nan 0.000 0.438 224 K N 2.311 122.763 120.400 0.086 0.000 2.127 224 K HA -0.235 4.082 4.320 -0.005 0.000 0.208 224 K C 1.354 177.981 176.600 0.044 0.000 1.047 224 K CA 1.765 58.087 56.287 0.059 0.000 0.927 224 K CB 0.108 32.643 32.500 0.057 0.000 0.716 224 K HN 0.434 nan 8.250 nan 0.000 0.450 225 E N 0.164 120.392 120.200 0.046 0.000 2.338 225 E HA -0.177 4.170 4.350 -0.005 0.000 0.197 225 E C 1.376 177.993 176.600 0.027 0.000 1.007 225 E CA 1.028 57.447 56.400 0.032 0.000 0.849 225 E CB -0.099 29.618 29.700 0.028 0.000 0.774 225 E HN 0.383 nan 8.360 nan 0.000 0.506 226 Q N 0.050 119.873 119.800 0.037 0.000 2.352 226 Q HA 0.151 4.488 4.340 -0.005 0.000 0.212 226 Q C 2.061 178.086 176.000 0.040 0.000 0.888 226 Q CA 0.101 55.926 55.803 0.038 0.000 0.934 226 Q CB 0.470 29.237 28.738 0.048 0.000 1.093 226 Q HN 0.083 nan 8.270 nan 0.000 0.523 227 V N 0.821 120.757 119.914 0.037 0.000 2.255 227 V HA -0.316 3.801 4.120 -0.005 0.000 0.247 227 V C 2.167 178.274 176.094 0.022 0.000 1.051 227 V CA 2.346 64.663 62.300 0.029 0.000 1.018 227 V CB -0.400 31.427 31.823 0.007 0.000 0.641 227 V HN 0.473 nan 8.190 nan 0.000 0.445 228 E N 0.322 120.530 120.200 0.013 0.000 2.031 228 E HA -0.303 4.044 4.350 -0.005 0.000 0.193 228 E C 2.309 178.920 176.600 0.018 0.000 0.994 228 E CA 1.765 58.172 56.400 0.012 0.000 0.800 228 E CB -0.134 29.566 29.700 -0.001 0.000 0.752 228 E HN 0.554 nan 8.360 nan 0.000 0.447 229 K N 0.125 120.525 120.400 -0.000 0.000 2.074 229 K HA -0.151 4.166 4.320 -0.005 0.000 0.209 229 K C 2.170 178.743 176.600 -0.045 0.000 1.048 229 K CA 1.957 58.236 56.287 -0.013 0.000 0.926 229 K CB -0.076 32.410 32.500 -0.024 0.000 0.713 229 K HN -0.003 nan 8.250 nan 0.000 0.444 230 S N 0.317 115.993 115.700 -0.040 0.000 2.368 230 S HA -0.085 4.382 4.470 -0.005 0.000 0.224 230 S C 2.043 176.606 174.600 -0.062 0.000 1.029 230 S CA 0.941 59.084 58.200 -0.094 0.000 0.988 230 S CB -0.306 62.990 63.200 0.160 0.000 0.838 230 S HN 0.530 nan 8.310 nan 0.000 0.462 231 A N 0.721 123.563 122.820 0.036 0.000 1.908 231 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 231 A C 1.981 179.588 177.584 0.038 0.000 1.181 231 A CA 1.792 53.865 52.037 0.061 0.000 0.627 231 A CB -0.926 18.105 19.000 0.052 0.000 0.818 231 A HN 0.604 nan 8.150 nan 0.000 0.445 232 Y N 0.189 120.439 120.300 -0.083 0.000 2.153 232 Y HA -0.105 4.442 4.550 -0.005 0.000 0.289 232 Y C 2.341 178.158 175.900 -0.139 0.000 1.127 232 Y CA 2.143 60.195 58.100 -0.081 0.000 1.131 232 Y CB -0.369 38.044 38.460 -0.078 0.000 0.995 232 Y HN 0.379 nan 8.280 nan 0.000 0.505 233 E N -0.037 120.012 120.200 -0.252 0.000 2.130 233 E HA -0.203 4.144 4.350 -0.005 0.000 0.196 233 E C 0.826 177.144 176.600 -0.470 0.000 0.998 233 E CA 1.760 57.851 56.400 -0.515 0.000 0.806 233 E CB -0.390 28.748 29.700 -0.936 0.000 0.738 233 E HN 0.472 nan 8.360 nan 0.000 0.459 234 F N -0.336 119.614 119.950 0.000 0.000 2.684 234 F HA 0.254 4.779 4.527 -0.005 0.000 0.298 234 F C 1.704 177.508 175.800 0.007 0.000 1.120 234 F CA 0.153 58.171 58.000 0.030 0.000 1.332 234 F CB -0.305 38.738 39.000 0.072 0.000 0.986 234 F HN -0.015 nan 8.300 nan 0.000 0.524 235 S N -0.891 114.820 115.700 0.018 0.000 2.474 235 S HA -0.154 4.313 4.470 -0.005 0.000 0.235 235 S C 1.409 176.027 174.600 0.029 0.000 0.997 235 S CA 0.841 59.039 58.200 -0.003 0.000 0.949 235 S CB -0.423 62.707 63.200 -0.117 0.000 0.766 235 S HN 0.490 nan 8.310 nan 0.000 0.517 236 E N 1.023 121.254 120.200 0.052 0.000 2.516 236 E HA 0.009 4.356 4.350 -0.005 0.000 0.199 236 E C 1.427 178.076 176.600 0.082 0.000 1.069 236 E CA 0.704 57.142 56.400 0.065 0.000 0.876 236 E CB -0.308 29.451 29.700 0.097 0.000 0.843 236 E HN 0.560 nan 8.360 nan 0.000 0.530 237 T N 0.906 115.531 114.554 0.118 0.000 2.674 237 T HA -0.222 4.125 4.350 -0.005 0.000 0.265 237 T C 1.785 176.516 174.700 0.052 0.000 1.039 237 T CA 1.619 63.792 62.100 0.123 0.000 1.150 237 T CB -0.153 68.840 68.868 0.208 0.000 0.864 237 T HN 0.175 nan 8.240 nan 0.000 0.427 238 E N 1.606 121.838 120.200 0.052 0.000 2.085 238 E HA -0.144 4.203 4.350 -0.005 0.000 0.194 238 E C 2.356 178.955 176.600 -0.001 0.000 0.994 238 E CA 1.843 58.255 56.400 0.020 0.000 0.801 238 E CB -0.480 29.240 29.700 0.033 0.000 0.743 238 E HN 0.539 nan 8.360 nan 0.000 0.453 239 S N -0.464 115.237 115.700 0.002 0.000 2.382 239 S HA -0.195 4.272 4.470 -0.005 0.000 0.228 239 S C 2.118 176.702 174.600 -0.026 0.000 1.027 239 S CA 1.470 59.660 58.200 -0.016 0.000 0.991 239 S CB -0.405 62.779 63.200 -0.027 0.000 0.823 239 S HN 0.330 nan 8.310 nan 0.000 0.469 240 M N 0.699 120.290 119.600 -0.015 0.000 2.175 240 M HA 0.070 4.547 4.480 -0.005 0.000 0.264 240 M C 2.214 178.489 176.300 -0.040 0.000 1.063 240 M CA 1.238 56.527 55.300 -0.018 0.000 1.119 240 M CB -0.594 32.015 32.600 0.014 0.000 1.377 240 M HN 0.302 nan 8.290 nan 0.000 0.415 241 L N 0.015 121.197 121.223 -0.068 0.000 2.046 241 L HA -0.225 4.112 4.340 -0.005 0.000 0.208 241 L C 2.507 179.374 176.870 -0.006 0.000 1.077 241 L CA 1.430 56.221 54.840 -0.081 0.000 0.747 241 L CB -0.499 41.447 42.059 -0.189 0.000 0.896 241 L HN 0.244 nan 8.230 nan 0.000 0.432 242 K N 0.103 120.495 120.400 -0.013 0.000 2.032 242 K HA -0.187 4.130 4.320 -0.005 0.000 0.209 242 K C 2.048 178.634 176.600 -0.024 0.000 1.048 242 K CA 1.552 57.839 56.287 0.001 0.000 0.927 242 K CB -0.261 32.238 32.500 -0.001 0.000 0.712 242 K HN 0.239 nan 8.250 nan 0.000 0.441 243 I N 0.829 121.372 120.570 -0.044 0.000 2.179 243 I HA -0.284 3.883 4.170 -0.005 0.000 0.242 243 I C 2.500 178.540 176.117 -0.128 0.000 1.088 243 I CA 1.173 62.433 61.300 -0.066 0.000 1.357 243 I CB -0.406 37.562 38.000 -0.053 0.000 1.051 243 I HN 0.158 nan 8.210 nan 0.000 0.409 244 A N 0.370 123.096 122.820 -0.157 0.000 1.908 244 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 244 A C 2.237 179.440 177.584 -0.635 0.000 1.181 244 A CA 1.786 53.586 52.037 -0.395 0.000 0.627 244 A CB -0.612 18.211 19.000 -0.295 0.000 0.818 244 A HN 0.459 nan 8.150 nan 0.000 0.445 245 E N -0.783 119.277 120.200 -0.232 0.000 2.110 245 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 245 E C 1.706 178.239 176.600 -0.111 0.000 0.988 245 E CA 1.174 57.554 56.400 -0.034 0.000 0.804 245 E CB -0.175 29.637 29.700 0.187 0.000 0.745 245 E HN 0.715 nan 8.360 nan 0.000 0.458 246 D N 0.474 120.808 120.400 -0.111 0.000 2.117 246 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 246 D C 1.848 178.063 176.300 -0.141 0.000 0.987 246 D CA 0.950 54.896 54.000 -0.090 0.000 0.829 246 D CB 0.070 40.832 40.800 -0.064 0.000 0.961 246 D HN 0.086 nan 8.370 nan 0.000 0.460 247 L N -1.165 119.923 121.223 -0.225 0.000 2.209 247 L HA 0.232 4.569 4.340 -0.005 0.000 0.207 247 L C 2.367 179.057 176.870 -0.301 0.000 1.094 247 L CA 1.063 55.765 54.840 -0.229 0.000 0.790 247 L CB -0.120 41.808 42.059 -0.219 0.000 0.932 247 L HN 0.141 nan 8.230 nan 0.000 0.447 248 G N -1.165 107.301 108.800 -0.557 0.000 2.784 248 G HA2 0.464 4.421 3.960 -0.005 0.000 0.208 248 G HA3 0.464 4.421 3.960 -0.005 0.000 0.208 248 G C 0.684 175.392 174.900 -0.319 0.000 1.120 248 G CA 0.532 45.223 45.100 -0.683 0.000 0.774 248 G HN 0.495 nan 8.290 nan 0.000 0.528 249 G N -0.365 108.346 108.800 -0.149 0.000 2.566 249 G HA2 0.022 3.979 3.960 -0.005 0.000 0.599 249 G HA3 0.022 3.979 3.960 -0.005 0.000 0.599 249 G C -3.058 172.081 174.900 0.400 0.000 1.292 249 G CA -0.769 44.400 45.100 0.115 0.000 0.922 249 G HN 0.140 nan 8.290 nan 0.000 0.514 250 P HA 0.188 nan 4.420 nan 0.000 0.261 250 P C -0.397 177.155 177.300 0.421 0.000 1.173 250 P CA 0.328 63.614 63.100 0.309 0.000 0.760 250 P CB 0.100 31.885 31.700 0.141 0.000 0.783 251 Y N 4.706 125.194 120.300 0.313 0.000 2.537 251 Y HA 0.143 4.690 4.550 -0.005 0.000 0.339 251 Y C 1.236 177.107 175.900 -0.048 0.000 1.066 251 Y CA 0.019 58.151 58.100 0.053 0.000 1.357 251 Y CB 0.351 38.904 38.460 0.156 0.000 1.175 251 Y HN 0.214 nan 8.280 nan 0.000 0.525 252 V N 2.951 122.455 119.914 -0.685 0.000 3.647 252 V HA 0.056 4.173 4.120 -0.005 0.000 0.279 252 V C 0.515 176.138 176.094 -0.785 0.000 1.314 252 V CA 0.106 62.007 62.300 -0.665 0.000 1.125 252 V CB -0.742 30.654 31.823 -0.712 0.000 0.907 252 V HN 0.827 nan 8.190 nan 0.000 0.434 253 W N 1.225 122.038 121.300 -0.811 0.000 3.278 253 W HA 0.675 5.332 4.660 -0.005 0.000 0.308 253 W C 1.831 178.257 176.519 -0.155 0.000 1.253 253 W CA 0.600 57.654 57.345 -0.484 0.000 1.759 253 W CB 0.148 29.279 29.460 -0.548 0.000 1.093 253 W HN 0.495 nan 8.180 nan 0.000 0.648 254 G N 0.721 109.588 108.800 0.111 0.000 4.163 254 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.300 254 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.300 254 G C 0.241 175.387 174.900 0.410 0.000 1.488 254 G CA 0.467 45.705 45.100 0.230 0.000 1.052 254 G HN 0.223 nan 8.290 nan 0.000 0.687 255 Q N -0.012 120.013 119.800 0.375 0.000 2.230 255 Q HA 0.684 5.021 4.340 -0.005 0.000 0.248 255 Q C -1.196 175.101 176.000 0.495 0.000 0.915 255 Q CA -0.676 55.342 55.803 0.358 0.000 0.900 255 Q CB 1.022 29.909 28.738 0.248 0.000 1.229 255 Q HN 0.667 nan 8.270 nan 0.000 0.439 256 Y N 3.098 123.528 120.300 0.216 0.000 2.686 256 Y HA 0.369 4.915 4.550 -0.005 0.000 0.331 256 Y C -1.342 174.633 175.900 0.125 0.000 0.996 256 Y CA -0.799 57.385 58.100 0.139 0.000 1.293 256 Y CB 0.619 39.033 38.460 -0.076 0.000 1.092 256 Y HN 0.670 nan 8.280 nan 0.000 0.524 257 D N 3.956 124.254 120.400 -0.171 0.000 2.387 257 D HA 0.535 5.172 4.640 -0.005 0.000 0.255 257 D C -0.846 175.285 176.300 -0.282 0.000 1.081 257 D CA -0.192 53.773 54.000 -0.058 0.000 0.994 257 D CB 1.879 42.807 40.800 0.213 0.000 1.127 257 D HN 0.498 nan 8.370 nan 0.000 0.513 258 L N 0.947 122.140 121.223 -0.051 0.000 2.386 258 L HA 0.459 4.796 4.340 -0.005 0.000 0.271 258 L C -1.151 175.752 176.870 0.055 0.000 0.993 258 L CA -1.035 53.751 54.840 -0.090 0.000 0.819 258 L CB 2.030 44.024 42.059 -0.108 0.000 1.294 258 L HN 0.091 nan 8.230 nan 0.000 0.414 259 L N 3.928 125.115 121.223 -0.059 0.000 2.356 259 L HA 0.607 4.944 4.340 -0.005 0.000 0.277 259 L C -0.959 175.781 176.870 -0.216 0.000 0.996 259 L CA -0.331 54.434 54.840 -0.124 0.000 0.822 259 L CB 1.919 43.725 42.059 -0.421 0.000 1.256 259 L HN 0.257 nan 8.230 nan 0.000 0.413 260 V N 6.481 126.338 119.914 -0.094 0.000 2.350 260 V HA 0.381 4.498 4.120 -0.005 0.000 0.276 260 V C 0.373 176.365 176.094 -0.171 0.000 1.028 260 V CA -0.423 61.822 62.300 -0.092 0.000 0.860 260 V CB 0.972 32.854 31.823 0.100 0.000 0.990 260 V HN 0.661 nan 8.190 nan 0.000 0.453 261 L N 7.307 128.328 121.223 -0.337 0.000 2.469 261 L HA 0.499 4.836 4.340 -0.005 0.000 0.253 261 L C -2.030 174.665 176.870 -0.292 0.000 1.143 261 L CA -1.450 53.136 54.840 -0.422 0.000 0.804 261 L CB 0.384 41.962 42.059 -0.803 0.000 1.214 261 L HN 0.416 nan 8.230 nan 0.000 0.476 262 P HA 0.115 nan 4.420 nan 0.000 0.273 262 P C -2.222 175.019 177.300 -0.098 0.000 1.250 262 P CA -0.983 61.969 63.100 -0.245 0.000 0.793 262 P CB -0.036 31.461 31.700 -0.339 0.000 1.011 263 P HA -0.092 nan 4.420 nan 0.000 0.226 263 P C 0.969 178.307 177.300 0.063 0.000 1.153 263 P CA 1.176 64.294 63.100 0.031 0.000 0.777 263 P CB -0.398 31.325 31.700 0.038 0.000 0.794 264 S N -1.770 113.989 115.700 0.098 0.000 2.607 264 S HA -0.025 4.442 4.470 -0.005 0.000 0.224 264 S C 0.485 175.176 174.600 0.153 0.000 0.969 264 S CA -0.481 57.808 58.200 0.149 0.000 0.927 264 S CB -1.401 61.939 63.200 0.234 0.000 0.772 264 S HN -0.025 nan 8.310 nan 0.000 0.533 265 F N 4.599 124.488 119.950 -0.102 0.000 2.578 265 F HA 0.262 4.787 4.527 -0.004 0.000 0.381 265 F C -1.569 174.093 175.800 -0.230 0.000 1.069 265 F CA -2.312 55.543 58.000 -0.242 0.000 1.231 265 F CB 0.827 39.578 39.000 -0.415 0.000 1.086 265 F HN 0.001 nan 8.300 nan 0.000 0.564 266 P HA -0.080 nan 4.420 nan 0.000 0.229 266 P C -0.857 175.739 177.300 -1.173 0.000 1.160 266 P CA 1.358 63.807 63.100 -1.086 0.000 0.777 266 P CB 0.126 30.975 31.700 -1.417 0.000 0.814 267 Y N -1.683 118.163 120.300 -0.756 0.000 2.630 267 Y HA 0.566 5.113 4.550 -0.006 0.000 0.337 267 Y C 2.135 178.006 175.900 -0.048 0.000 1.051 267 Y CA -0.563 57.323 58.100 -0.356 0.000 1.121 267 Y CB 0.062 38.346 38.460 -0.292 0.000 1.299 267 Y HN -0.313 nan 8.280 nan 0.000 0.498 268 G N -0.181 108.703 108.800 0.141 0.000 2.418 268 G HA2 0.283 4.240 3.960 -0.005 0.000 0.217 268 G HA3 0.283 4.240 3.960 -0.005 0.000 0.217 268 G C 0.387 175.436 174.900 0.249 0.000 1.158 268 G CA 0.972 46.138 45.100 0.110 0.000 0.771 268 G HN 0.943 nan 8.290 nan 0.000 0.545 269 G N -1.754 107.251 108.800 0.341 0.000 2.677 269 G HA2 0.524 4.481 3.960 -0.005 0.000 0.291 269 G HA3 0.524 4.481 3.960 -0.005 0.000 0.291 269 G C -1.757 173.397 174.900 0.423 0.000 1.435 269 G CA -0.694 44.621 45.100 0.360 0.000 0.826 269 G HN 0.276 nan 8.290 nan 0.000 0.491 270 M N 1.432 121.243 119.600 0.352 0.000 2.267 270 M HA 0.374 4.851 4.480 -0.005 0.000 0.289 270 M C 0.239 176.578 176.300 0.066 0.000 1.043 270 M CA -0.970 54.457 55.300 0.212 0.000 0.928 270 M CB 1.935 34.685 32.600 0.249 0.000 1.613 270 M HN 0.553 nan 8.290 nan 0.000 0.450 271 E N 2.501 122.729 120.200 0.046 0.000 2.528 271 E HA 0.034 4.381 4.350 -0.005 0.000 0.237 271 E C -1.069 175.444 176.600 -0.146 0.000 1.408 271 E CA 0.043 56.453 56.400 0.017 0.000 1.571 271 E CB -1.153 28.565 29.700 0.030 0.000 1.395 271 E HN 0.816 nan 8.360 nan 0.000 0.438 272 N N 3.577 122.136 118.700 -0.234 0.000 2.412 272 N HA 0.034 4.771 4.740 -0.005 0.000 0.258 272 N C -2.352 172.981 175.510 -0.296 0.000 1.236 272 N CA -0.856 51.997 53.050 -0.329 0.000 0.882 272 N CB 0.432 38.592 38.487 -0.544 0.000 1.066 272 N HN 0.225 nan 8.380 nan 0.000 0.465 273 P HA -0.016 nan 4.420 nan 0.000 0.271 273 P C 0.084 177.253 177.300 -0.218 0.000 1.220 273 P CA -0.082 62.716 63.100 -0.503 0.000 0.768 273 P CB 0.617 31.880 31.700 -0.729 0.000 0.848 274 C N 0.983 120.216 119.300 -0.112 0.000 5.467 274 C HA -0.198 4.259 4.460 -0.005 0.000 0.269 274 C C 0.452 175.420 174.990 -0.037 0.000 1.868 274 C CA 0.566 59.613 59.018 0.048 0.000 1.676 274 C CB -2.435 25.354 27.740 0.082 0.000 2.513 274 C HN 0.642 nan 8.230 nan 0.000 0.533 275 L N 1.264 122.418 121.223 -0.115 0.000 2.490 275 L HA 0.461 4.798 4.340 -0.005 0.000 0.261 275 L C 0.121 176.950 176.870 -0.070 0.000 1.232 275 L CA 0.407 55.190 54.840 -0.095 0.000 0.892 275 L CB 0.688 42.741 42.059 -0.010 0.000 1.085 275 L HN 0.190 nan 8.230 nan 0.000 0.491 276 T N 3.559 117.988 114.554 -0.208 0.000 2.928 276 T HA 0.279 4.626 4.350 -0.005 0.000 0.305 276 T C -0.256 174.524 174.700 0.133 0.000 1.035 276 T CA 0.706 62.769 62.100 -0.062 0.000 1.145 276 T CB -0.024 68.800 68.868 -0.074 0.000 0.963 276 T HN 0.139 nan 8.240 nan 0.000 0.545 277 F N 3.204 123.026 119.950 -0.214 0.000 2.420 277 F HA 0.555 5.080 4.527 -0.005 0.000 0.342 277 F C 0.462 176.019 175.800 -0.405 0.000 1.113 277 F CA -1.605 56.150 58.000 -0.408 0.000 1.059 277 F CB 1.032 39.680 39.000 -0.587 0.000 1.128 277 F HN 0.278 nan 8.300 nan 0.000 0.475 278 V N -0.453 119.269 119.914 -0.319 0.000 2.962 278 V HA 0.647 4.764 4.120 -0.005 0.000 0.313 278 V C -0.190 175.774 176.094 -0.217 0.000 1.099 278 V CA -0.872 61.302 62.300 -0.209 0.000 0.971 278 V CB 1.406 33.114 31.823 -0.191 0.000 1.028 278 V HN 0.725 nan 8.190 nan 0.000 0.430 279 T N 3.497 118.074 114.554 0.039 0.000 2.901 279 T HA 0.344 4.691 4.350 -0.005 0.000 0.301 279 T C -1.050 173.710 174.700 0.101 0.000 1.012 279 T CA -0.634 61.533 62.100 0.112 0.000 1.135 279 T CB 1.106 70.072 68.868 0.164 0.000 0.936 279 T HN 0.860 nan 8.240 nan 0.000 0.539 280 P HA -0.023 nan 4.420 nan 0.000 0.230 280 P C 1.260 178.640 177.300 0.134 0.000 1.158 280 P CA 0.767 63.930 63.100 0.106 0.000 0.769 280 P CB -0.345 31.385 31.700 0.050 0.000 0.807 281 T N -3.106 111.540 114.554 0.152 0.000 3.155 281 T HA 0.003 4.350 4.350 -0.005 0.000 0.264 281 T C 1.691 176.515 174.700 0.207 0.000 1.160 281 T CA 0.383 62.598 62.100 0.191 0.000 1.075 281 T CB -1.099 67.950 68.868 0.302 0.000 0.921 281 T HN 0.077 nan 8.240 nan 0.000 0.533 282 L N -0.110 121.249 121.223 0.227 0.000 2.478 282 L HA 0.279 4.616 4.340 -0.005 0.000 0.223 282 L C 1.105 178.093 176.870 0.197 0.000 1.140 282 L CA 0.362 55.365 54.840 0.271 0.000 0.842 282 L CB -0.382 41.940 42.059 0.439 0.000 0.953 282 L HN 0.310 nan 8.230 nan 0.000 0.452 283 L N 0.866 122.168 121.223 0.132 0.000 2.437 283 L HA 0.117 4.454 4.340 -0.005 0.000 0.243 283 L C 1.640 178.526 176.870 0.027 0.000 1.346 283 L CA -0.418 54.437 54.840 0.025 0.000 1.233 283 L CB 0.048 42.118 42.059 0.017 0.000 1.436 283 L HN 0.092 nan 8.230 nan 0.000 0.416 284 A N 0.833 123.674 122.820 0.036 0.000 2.119 284 A HA 0.237 4.554 4.320 -0.005 0.000 0.216 284 A C 1.898 179.493 177.584 0.018 0.000 1.152 284 A CA 0.922 52.976 52.037 0.028 0.000 0.708 284 A CB -0.129 18.889 19.000 0.029 0.000 0.805 284 A HN 0.776 nan 8.150 nan 0.000 0.460 285 G N -0.226 108.592 108.800 0.030 0.000 2.176 285 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.232 285 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.232 285 G C 0.218 175.197 174.900 0.131 0.000 0.986 285 G CA 0.935 46.060 45.100 0.042 0.000 0.643 285 G HN 0.971 nan 8.290 nan 0.000 0.522 286 D N -0.503 119.974 120.400 0.129 0.000 2.562 286 D HA 0.201 4.838 4.640 -0.005 0.000 0.246 286 D C 0.992 177.347 176.300 0.092 0.000 1.347 286 D CA 0.409 54.498 54.000 0.148 0.000 0.800 286 D CB -0.544 40.289 40.800 0.055 0.000 1.111 286 D HN 0.484 nan 8.370 nan 0.000 0.508 287 K N -0.102 120.333 120.400 0.058 0.000 3.349 287 K HA -0.236 4.081 4.320 -0.005 0.000 0.310 287 K C 1.142 177.797 176.600 0.092 0.000 1.267 287 K CA 1.143 57.450 56.287 0.034 0.000 0.920 287 K CB -2.383 30.106 32.500 -0.017 0.000 1.240 287 K HN 0.342 nan 8.250 nan 0.000 0.453 288 S N 0.347 116.080 115.700 0.055 0.000 2.481 288 S HA -0.026 4.441 4.470 -0.005 0.000 0.231 288 S C 1.336 176.022 174.600 0.144 0.000 0.996 288 S CA 0.616 58.833 58.200 0.027 0.000 0.942 288 S CB -0.078 63.008 63.200 -0.190 0.000 0.768 288 S HN 0.410 nan 8.310 nan 0.000 0.520 289 L N 2.521 123.839 121.223 0.160 0.000 2.728 289 L HA 0.267 4.604 4.340 -0.005 0.000 0.235 289 L C 1.941 178.969 176.870 0.263 0.000 1.197 289 L CA 0.221 55.188 54.840 0.212 0.000 0.992 289 L CB -0.355 41.819 42.059 0.192 0.000 1.263 289 L HN 0.412 nan 8.230 nan 0.000 0.484 290 S N -0.521 115.351 115.700 0.286 0.000 2.547 290 S HA -0.157 4.310 4.470 -0.005 0.000 0.235 290 S C 1.718 176.488 174.600 0.283 0.000 0.980 290 S CA 0.838 59.223 58.200 0.309 0.000 0.941 290 S CB -0.520 62.865 63.200 0.308 0.000 0.763 290 S HN 0.680 nan 8.310 nan 0.000 0.532 291 N N 1.998 120.866 118.700 0.280 0.000 2.289 291 N HA -0.108 4.629 4.740 -0.005 0.000 0.184 291 N C 1.491 177.132 175.510 0.217 0.000 1.016 291 N CA 1.353 54.549 53.050 0.244 0.000 0.872 291 N CB -0.725 37.888 38.487 0.209 0.000 0.973 291 N HN 0.427 nan 8.380 nan 0.000 0.433 292 V N 1.563 121.595 119.914 0.197 0.000 2.427 292 V HA -0.159 3.958 4.120 -0.005 0.000 0.248 292 V C 2.547 178.770 176.094 0.214 0.000 1.051 292 V CA 0.919 63.325 62.300 0.177 0.000 1.048 292 V CB -0.403 31.499 31.823 0.132 0.000 0.666 292 V HN 0.217 nan 8.190 nan 0.000 0.456 293 I N 0.833 121.518 120.570 0.192 0.000 2.252 293 I HA -0.174 3.993 4.170 -0.005 0.000 0.245 293 I C 2.724 178.961 176.117 0.200 0.000 1.102 293 I CA 1.850 63.256 61.300 0.175 0.000 1.385 293 I CB -1.756 36.339 38.000 0.158 0.000 1.064 293 I HN 0.302 nan 8.210 nan 0.000 0.414 294 A N 0.109 123.047 122.820 0.197 0.000 1.933 294 A HA -0.287 4.030 4.320 -0.005 0.000 0.218 294 A C 2.309 179.999 177.584 0.177 0.000 1.175 294 A CA 2.082 54.218 52.037 0.164 0.000 0.628 294 A CB -1.138 17.962 19.000 0.167 0.000 0.814 294 A HN 0.550 nan 8.150 nan 0.000 0.444 295 H N -0.216 118.927 119.070 0.123 0.000 2.319 295 H HA -0.113 4.440 4.556 -0.005 0.000 0.299 295 H C 1.986 177.397 175.328 0.139 0.000 1.092 295 H CA 2.005 58.117 56.048 0.106 0.000 1.302 295 H CB 0.114 29.955 29.762 0.133 0.000 1.373 295 H HN 0.398 nan 8.280 nan 0.000 0.497 296 E N 0.373 120.788 120.200 0.359 0.000 2.106 296 E HA -0.122 4.225 4.350 -0.005 0.000 0.192 296 E C 2.580 179.368 176.600 0.314 0.000 0.984 296 E CA 0.917 57.550 56.400 0.388 0.000 0.806 296 E CB -0.187 29.738 29.700 0.374 0.000 0.750 296 E HN 0.610 nan 8.360 nan 0.000 0.458 297 I N 1.243 121.935 120.570 0.204 0.000 2.163 297 I HA -0.279 3.888 4.170 -0.005 0.000 0.243 297 I C 2.272 178.553 176.117 0.274 0.000 1.085 297 I CA 1.097 62.424 61.300 0.045 0.000 1.347 297 I CB -0.247 37.698 38.000 -0.092 0.000 1.044 297 I HN -0.022 nan 8.210 nan 0.000 0.408 298 S N -0.579 115.248 115.700 0.210 0.000 2.400 298 S HA -0.217 4.250 4.470 -0.005 0.000 0.232 298 S C 1.896 176.682 174.600 0.309 0.000 1.025 298 S CA 1.013 59.365 58.200 0.254 0.000 0.993 298 S CB -0.518 62.698 63.200 0.027 0.000 0.808 298 S HN 0.434 nan 8.310 nan 0.000 0.478 299 H N 1.614 120.783 119.070 0.165 0.000 2.489 299 H HA 0.030 4.582 4.556 -0.005 0.000 0.295 299 H C 2.146 177.527 175.328 0.089 0.000 1.082 299 H CA 1.094 57.209 56.048 0.113 0.000 1.295 299 H CB -0.398 29.406 29.762 0.071 0.000 1.380 299 H HN 0.329 nan 8.280 nan 0.000 0.548 300 S N -0.494 115.322 115.700 0.193 0.000 2.469 300 S HA -0.136 4.331 4.470 -0.005 0.000 0.238 300 S C 1.602 176.098 174.600 -0.174 0.000 0.998 300 S CA 0.652 58.765 58.200 -0.145 0.000 0.957 300 S CB 0.015 63.056 63.200 -0.265 0.000 0.764 300 S HN 0.545 nan 8.310 nan 0.000 0.514 301 W N 1.151 122.572 121.300 0.201 0.000 3.330 301 W HA 0.149 4.806 4.660 -0.006 0.000 0.243 301 W C 0.595 177.159 176.519 0.074 0.000 0.954 301 W CA 0.265 57.682 57.345 0.121 0.000 2.074 301 W CB -1.059 28.453 29.460 0.087 0.000 1.096 301 W HN 0.146 nan 8.180 nan 0.000 0.643 302 T N -0.348 114.423 114.554 0.361 0.000 2.794 302 T HA 0.577 4.924 4.350 -0.005 0.000 0.304 302 T C 0.646 175.521 174.700 0.291 0.000 0.973 302 T CA 0.583 62.827 62.100 0.240 0.000 0.972 302 T CB 0.887 69.902 68.868 0.245 0.000 0.952 302 T HN 0.412 nan 8.240 nan 0.000 0.509 303 G N 4.342 113.268 108.800 0.210 0.000 3.131 303 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.198 303 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.198 303 G C 0.959 175.942 174.900 0.138 0.000 1.435 303 G CA -0.096 45.144 45.100 0.233 0.000 1.016 303 G HN 0.537 nan 8.290 nan 0.000 0.499 304 N N 0.594 119.354 118.700 0.100 0.000 2.368 304 N HA 0.294 5.031 4.740 -0.005 0.000 0.176 304 N C 2.204 177.830 175.510 0.194 0.000 1.021 304 N CA 1.038 54.107 53.050 0.031 0.000 0.888 304 N CB -0.005 38.346 38.487 -0.227 0.000 0.995 304 N HN 0.490 nan 8.380 nan 0.000 0.437 305 L N -0.394 120.903 121.223 0.123 0.000 2.185 305 L HA 0.204 4.541 4.340 -0.005 0.000 0.198 305 L C 0.598 177.382 176.870 -0.144 0.000 1.079 305 L CA 0.250 55.039 54.840 -0.086 0.000 0.780 305 L CB 0.018 41.941 42.059 -0.227 0.000 0.955 305 L HN -0.056 nan 8.230 nan 0.000 0.462 306 V N 0.932 120.771 119.914 -0.124 0.000 2.406 306 V HA 0.317 4.434 4.120 -0.005 0.000 0.272 306 V C -0.488 175.553 176.094 -0.089 0.000 1.043 306 V CA 0.006 62.205 62.300 -0.169 0.000 0.915 306 V CB 1.225 32.826 31.823 -0.369 0.000 0.988 306 V HN 0.205 nan 8.190 nan 0.000 0.466 307 T N 7.136 121.637 114.554 -0.088 0.000 2.863 307 T HA 0.384 4.731 4.350 -0.005 0.000 0.285 307 T C -0.228 174.409 174.700 -0.105 0.000 1.009 307 T CA -0.590 61.488 62.100 -0.037 0.000 0.989 307 T CB 0.946 69.815 68.868 0.002 0.000 1.004 307 T HN 0.914 nan 8.240 nan 0.000 0.455 308 N N 2.173 120.809 118.700 -0.108 0.000 2.454 308 N HA 0.045 4.782 4.740 -0.005 0.000 0.260 308 N C 0.823 176.198 175.510 -0.224 0.000 1.218 308 N CA -0.442 52.512 53.050 -0.159 0.000 0.904 308 N CB 1.329 39.754 38.487 -0.104 0.000 1.065 308 N HN 0.581 nan 8.380 nan 0.000 0.462 309 K N 1.120 121.416 120.400 -0.174 0.000 2.167 309 K HA -0.080 4.237 4.320 -0.005 0.000 0.203 309 K C 0.603 177.097 176.600 -0.177 0.000 1.052 309 K CA 1.124 57.316 56.287 -0.160 0.000 0.956 309 K CB 0.132 32.550 32.500 -0.136 0.000 0.735 309 K HN 0.844 nan 8.250 nan 0.000 0.451 310 T N -4.716 109.773 114.554 -0.109 0.000 2.838 310 T HA 0.213 4.560 4.350 -0.005 0.000 0.292 310 T C -0.088 174.481 174.700 -0.219 0.000 1.113 310 T CA -0.923 61.064 62.100 -0.188 0.000 1.008 310 T CB 0.295 69.182 68.868 0.031 0.000 1.259 310 T HN 0.271 nan 8.240 nan 0.000 0.520 311 W N 0.190 121.506 121.300 0.026 0.000 2.800 311 W HA 0.148 4.803 4.660 -0.007 0.000 0.249 311 W C 1.298 177.805 176.519 -0.020 0.000 1.294 311 W CA -0.097 57.226 57.345 -0.036 0.000 1.402 311 W CB -0.086 29.286 29.460 -0.146 0.000 1.126 311 W HN 0.718 nan 8.180 nan 0.000 0.652 312 D N -1.080 119.367 120.400 0.079 0.000 2.221 312 D HA -0.157 4.480 4.640 -0.005 0.000 0.204 312 D C 1.275 177.440 176.300 -0.225 0.000 0.982 312 D CA 1.322 55.246 54.000 -0.126 0.000 0.857 312 D CB -0.356 40.241 40.800 -0.338 0.000 0.934 312 D HN 0.347 nan 8.370 nan 0.000 0.475 313 H N -0.997 118.188 119.070 0.192 0.000 2.488 313 H HA 0.078 4.632 4.556 -0.004 0.000 0.294 313 H C 1.039 176.409 175.328 0.070 0.000 1.088 313 H CA -0.414 55.722 56.048 0.146 0.000 1.086 313 H CB -0.209 29.563 29.762 0.017 0.000 1.569 313 H HN 0.054 nan 8.280 nan 0.000 0.548 314 F N 2.635 122.646 119.950 0.102 0.000 2.154 314 F HA -0.271 4.253 4.527 -0.005 0.000 0.301 314 F C 2.406 178.223 175.800 0.030 0.000 1.087 314 F CA 1.323 59.385 58.000 0.104 0.000 1.274 314 F CB -0.345 38.770 39.000 0.192 0.000 1.009 314 F HN 0.413 nan 8.300 nan 0.000 0.485 315 W N 1.059 122.308 121.300 -0.086 0.000 2.313 315 W HA -0.268 4.389 4.660 -0.006 0.000 0.293 315 W C 1.567 177.979 176.519 -0.180 0.000 1.216 315 W CA 1.389 58.603 57.345 -0.219 0.000 1.223 315 W CB -1.486 27.901 29.460 -0.122 0.000 1.138 315 W HN 0.165 nan 8.180 nan 0.000 0.535 316 L N 1.381 121.951 121.223 -1.090 0.000 2.012 316 L HA -0.286 4.051 4.340 -0.005 0.000 0.210 316 L C 2.601 179.299 176.870 -0.285 0.000 1.073 316 L CA 2.094 56.365 54.840 -0.948 0.000 0.748 316 L CB -1.252 40.379 42.059 -0.713 0.000 0.891 316 L HN -0.015 nan 8.230 nan 0.000 0.431 317 N N -0.344 118.219 118.700 -0.227 0.000 2.043 317 N HA -0.185 4.552 4.740 -0.005 0.000 0.193 317 N C 1.843 177.292 175.510 -0.101 0.000 1.037 317 N CA 1.341 54.353 53.050 -0.063 0.000 0.851 317 N CB -0.125 38.363 38.487 0.002 0.000 1.027 317 N HN 0.264 nan 8.380 nan 0.000 0.422 318 E N -0.404 119.546 120.200 -0.417 0.000 2.086 318 E HA 0.062 4.409 4.350 -0.005 0.000 0.190 318 E C 2.115 178.618 176.600 -0.162 0.000 0.975 318 E CA 0.829 56.942 56.400 -0.478 0.000 0.813 318 E CB -0.831 28.119 29.700 -1.250 0.000 0.768 318 E HN 0.397 nan 8.360 nan 0.000 0.457 319 G N 1.015 109.777 108.800 -0.063 0.000 2.459 319 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.217 319 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.217 319 G C 1.262 176.238 174.900 0.126 0.000 1.183 319 G CA 1.257 46.429 45.100 0.121 0.000 0.776 319 G HN 0.335 nan 8.290 nan 0.000 0.552 320 H N -0.299 118.825 119.070 0.090 0.000 2.457 320 H HA 0.046 4.599 4.556 -0.005 0.000 0.294 320 H C 2.868 178.314 175.328 0.195 0.000 1.064 320 H CA 1.576 57.736 56.048 0.186 0.000 1.330 320 H CB -0.039 29.804 29.762 0.134 0.000 1.395 320 H HN 0.291 nan 8.280 nan 0.000 0.541 321 T N -0.339 114.287 114.554 0.120 0.000 2.777 321 T HA -0.109 4.238 4.350 -0.005 0.000 0.266 321 T C 2.276 176.975 174.700 -0.001 0.000 1.040 321 T CA 1.194 63.221 62.100 -0.121 0.000 1.141 321 T CB -0.323 68.105 68.868 -0.734 0.000 0.868 321 T HN 0.102 nan 8.240 nan 0.000 0.444 322 V N 0.573 120.587 119.914 0.168 0.000 2.407 322 V HA -0.173 3.944 4.120 -0.005 0.000 0.248 322 V C 1.992 178.263 176.094 0.296 0.000 1.055 322 V CA 1.536 63.992 62.300 0.260 0.000 1.049 322 V CB -0.734 31.260 31.823 0.284 0.000 0.662 322 V HN 0.507 nan 8.190 nan 0.000 0.455 323 Y N 0.301 120.849 120.300 0.414 0.000 2.128 323 Y HA -0.229 4.318 4.550 -0.005 0.000 0.284 323 Y C 2.246 178.376 175.900 0.384 0.000 1.154 323 Y CA 1.753 60.158 58.100 0.509 0.000 1.149 323 Y CB -0.146 38.559 38.460 0.409 0.000 0.976 323 Y HN 0.129 nan 8.280 nan 0.000 0.505 324 L N 0.048 121.495 121.223 0.373 0.000 2.056 324 L HA -0.200 4.137 4.340 -0.005 0.000 0.207 324 L C 2.593 179.544 176.870 0.135 0.000 1.078 324 L CA 1.790 56.778 54.840 0.246 0.000 0.749 324 L CB -0.651 41.517 42.059 0.182 0.000 0.901 324 L HN 0.335 nan 8.230 nan 0.000 0.433 325 E N 0.677 120.940 120.200 0.105 0.000 2.049 325 E HA -0.290 4.057 4.350 -0.005 0.000 0.198 325 E C 2.295 178.930 176.600 0.059 0.000 1.007 325 E CA 1.582 58.039 56.400 0.095 0.000 0.809 325 E CB 0.002 29.785 29.700 0.139 0.000 0.749 325 E HN 0.394 nan 8.360 nan 0.000 0.450 326 R N -0.750 119.732 120.500 -0.030 0.000 2.115 326 R HA -0.098 4.239 4.340 -0.005 0.000 0.230 326 R C 2.547 178.780 176.300 -0.112 0.000 1.111 326 R CA 1.152 57.172 56.100 -0.134 0.000 0.976 326 R CB -0.316 29.796 30.300 -0.313 0.000 0.870 326 R HN 0.385 nan 8.270 nan 0.000 0.445 327 H N 0.776 119.812 119.070 -0.057 0.000 2.321 327 H HA -0.074 4.479 4.556 -0.005 0.000 0.300 327 H C 2.218 177.553 175.328 0.012 0.000 1.087 327 H CA 1.522 57.551 56.048 -0.031 0.000 1.319 327 H CB -0.157 29.565 29.762 -0.067 0.000 1.379 327 H HN 0.150 nan 8.280 nan 0.000 0.501 328 I N -0.082 120.570 120.570 0.137 0.000 2.163 328 I HA -0.326 3.841 4.170 -0.005 0.000 0.243 328 I C 2.700 178.869 176.117 0.088 0.000 1.085 328 I CA 1.157 62.504 61.300 0.078 0.000 1.347 328 I CB -0.299 37.738 38.000 0.062 0.000 1.044 328 I HN 0.224 nan 8.210 nan 0.000 0.408 329 C N 0.713 120.108 119.300 0.159 0.000 2.450 329 C HA -0.011 4.446 4.460 -0.005 0.000 0.279 329 C C 2.952 178.151 174.990 0.347 0.000 1.335 329 C CA 0.759 59.962 59.018 0.307 0.000 1.749 329 C CB -1.626 26.365 27.740 0.419 0.000 1.963 329 C HN 0.675 nan 8.230 nan 0.000 0.501 330 G N 0.304 109.249 108.800 0.241 0.000 2.418 330 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.217 330 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.217 330 G C 1.840 176.833 174.900 0.156 0.000 1.158 330 G CA 0.372 45.612 45.100 0.235 0.000 0.771 330 G HN 0.421 nan 8.290 nan 0.000 0.545 331 R N -0.109 120.449 120.500 0.098 0.000 2.091 331 R HA 0.044 4.381 4.340 -0.005 0.000 0.238 331 R C 2.642 178.888 176.300 -0.090 0.000 1.136 331 R CA 0.808 56.921 56.100 0.021 0.000 0.959 331 R CB -0.755 29.548 30.300 0.006 0.000 0.856 331 R HN 0.383 nan 8.270 nan 0.000 0.437 332 L N -0.985 120.105 121.223 -0.223 0.000 2.109 332 L HA -0.102 4.235 4.340 -0.005 0.000 0.207 332 L C 1.240 177.673 176.870 -0.729 0.000 1.086 332 L CA 1.275 55.745 54.840 -0.616 0.000 0.760 332 L CB -0.062 41.372 42.059 -1.041 0.000 0.910 332 L HN 0.105 nan 8.230 nan 0.000 0.437 333 F N -1.213 118.742 119.950 0.010 0.000 2.798 333 F HA 0.454 4.978 4.527 -0.005 0.000 0.328 333 F C 0.849 176.642 175.800 -0.012 0.000 1.098 333 F CA 0.023 57.964 58.000 -0.099 0.000 1.172 333 F CB 0.548 39.301 39.000 -0.411 0.000 1.072 333 F HN -0.025 nan 8.300 nan 0.000 0.555 334 G N 0.887 109.811 108.800 0.206 0.000 2.576 334 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.686 334 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.686 334 G C 0.053 175.103 174.900 0.249 0.000 1.242 334 G CA -0.351 44.861 45.100 0.188 0.000 0.819 334 G HN 0.040 nan 8.290 nan 0.000 0.655 335 E N 0.280 120.603 120.200 0.205 0.000 2.153 335 E HA -0.040 4.307 4.350 -0.005 0.000 0.194 335 E C 2.246 179.016 176.600 0.283 0.000 0.988 335 E CA 2.103 58.650 56.400 0.245 0.000 0.811 335 E CB -0.073 29.748 29.700 0.202 0.000 0.746 335 E HN 0.584 nan 8.360 nan 0.000 0.466 336 K N -0.838 119.692 120.400 0.217 0.000 2.148 336 K HA -0.115 4.203 4.320 -0.005 0.000 0.204 336 K C 1.893 178.686 176.600 0.321 0.000 1.050 336 K CA 1.125 57.539 56.287 0.212 0.000 0.942 336 K CB -0.273 32.312 32.500 0.141 0.000 0.724 336 K HN 0.168 nan 8.250 nan 0.000 0.446 337 F N 2.080 122.120 119.950 0.149 0.000 2.146 337 F HA -0.115 4.409 4.527 -0.004 0.000 0.298 337 F C 2.431 178.354 175.800 0.205 0.000 1.096 337 F CA 1.240 59.328 58.000 0.145 0.000 1.275 337 F CB -0.112 38.938 39.000 0.083 0.000 1.008 337 F HN -0.141 nan 8.300 nan 0.000 0.480 338 R N -0.735 119.884 120.500 0.199 0.000 2.091 338 R HA -0.207 4.130 4.340 -0.005 0.000 0.238 338 R C 2.395 178.678 176.300 -0.030 0.000 1.136 338 R CA 2.016 58.126 56.100 0.017 0.000 0.959 338 R CB -0.688 29.649 30.300 0.061 0.000 0.856 338 R HN 0.415 nan 8.270 nan 0.000 0.437 339 H N -1.115 118.004 119.070 0.081 0.000 2.389 339 H HA -0.151 4.402 4.556 -0.005 0.000 0.299 339 H C 1.906 177.308 175.328 0.123 0.000 1.081 339 H CA 1.654 57.800 56.048 0.165 0.000 1.345 339 H CB -0.156 29.763 29.762 0.261 0.000 1.393 339 H HN 0.257 nan 8.280 nan 0.000 0.520 340 F N 2.231 122.208 119.950 0.046 0.000 2.102 340 F HA -0.210 4.314 4.527 -0.004 0.000 0.298 340 F C 1.879 177.553 175.800 -0.210 0.000 1.105 340 F CA 1.732 59.692 58.000 -0.067 0.000 1.239 340 F CB -0.368 38.590 39.000 -0.070 0.000 0.991 340 F HN 0.047 nan 8.300 nan 0.000 0.474 341 N N 0.185 118.680 118.700 -0.343 0.000 2.142 341 N HA -0.106 4.631 4.740 -0.005 0.000 0.186 341 N C 2.028 177.264 175.510 -0.457 0.000 1.023 341 N CA 1.046 53.808 53.050 -0.481 0.000 0.852 341 N CB -0.411 37.780 38.487 -0.492 0.000 0.998 341 N HN 0.384 nan 8.380 nan 0.000 0.424 342 A N 1.072 123.651 122.820 -0.401 0.000 1.908 342 A HA -0.122 4.195 4.320 -0.005 0.000 0.218 342 A C 2.104 179.560 177.584 -0.214 0.000 1.181 342 A CA 1.088 52.923 52.037 -0.337 0.000 0.627 342 A CB -0.718 18.102 19.000 -0.301 0.000 0.818 342 A HN 0.251 nan 8.150 nan 0.000 0.445 343 L N 0.105 121.108 121.223 -0.366 0.000 2.093 343 L HA 0.016 4.353 4.340 -0.005 0.000 0.208 343 L C 2.359 178.989 176.870 -0.400 0.000 1.085 343 L CA 2.173 56.604 54.840 -0.682 0.000 0.755 343 L CB -1.098 40.659 42.059 -0.503 0.000 0.904 343 L HN 0.300 nan 8.230 nan 0.000 0.435 344 G N -1.089 107.453 108.800 -0.430 0.000 2.418 344 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.217 344 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.217 344 G C 1.540 176.307 174.900 -0.221 0.000 1.158 344 G CA 0.540 45.421 45.100 -0.364 0.000 0.771 344 G HN 0.575 nan 8.290 nan 0.000 0.545 345 G N 0.099 108.765 108.800 -0.223 0.000 2.440 345 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.218 345 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.218 345 G C 1.601 176.501 174.900 -0.000 0.000 1.154 345 G CA 0.934 45.956 45.100 -0.129 0.000 0.767 345 G HN 0.426 nan 8.290 nan 0.000 0.552 346 W N 2.022 123.243 121.300 -0.133 0.000 2.342 346 W HA -0.085 4.573 4.660 -0.003 0.000 0.297 346 W C 2.253 178.721 176.519 -0.085 0.000 1.213 346 W CA 1.605 58.911 57.345 -0.066 0.000 1.251 346 W CB -0.517 28.858 29.460 -0.141 0.000 1.136 346 W HN 0.222 nan 8.180 nan 0.000 0.526 347 G N 0.408 109.228 108.800 0.033 0.000 2.432 347 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.219 347 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.219 347 G C 1.367 176.206 174.900 -0.101 0.000 1.135 347 G CA 0.827 45.907 45.100 -0.034 0.000 0.767 347 G HN 0.175 nan 8.290 nan 0.000 0.550 348 E N -0.031 120.106 120.200 -0.106 0.000 2.106 348 E HA -0.051 4.296 4.350 -0.005 0.000 0.192 348 E C 2.463 178.990 176.600 -0.120 0.000 0.984 348 E CA 0.384 56.727 56.400 -0.096 0.000 0.806 348 E CB -0.344 29.305 29.700 -0.085 0.000 0.750 348 E HN 0.401 nan 8.360 nan 0.000 0.458 349 L N 1.439 122.552 121.223 -0.183 0.000 2.046 349 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 349 L C 2.163 178.866 176.870 -0.278 0.000 1.077 349 L CA 1.750 56.443 54.840 -0.245 0.000 0.747 349 L CB -0.446 41.369 42.059 -0.407 0.000 0.896 349 L HN 0.052 nan 8.230 nan 0.000 0.432 350 Q N -0.613 118.983 119.800 -0.339 0.000 2.061 350 Q HA -0.222 4.115 4.340 -0.005 0.000 0.204 350 Q C 1.972 177.895 176.000 -0.129 0.000 0.984 350 Q CA 1.791 57.457 55.803 -0.227 0.000 0.846 350 Q CB -0.296 28.353 28.738 -0.148 0.000 0.902 350 Q HN 0.566 nan 8.270 nan 0.000 0.421 351 N N 0.090 118.722 118.700 -0.114 0.000 2.104 351 N HA -0.117 4.620 4.740 -0.005 0.000 0.190 351 N C 1.826 177.278 175.510 -0.098 0.000 1.024 351 N CA 1.516 54.510 53.050 -0.093 0.000 0.853 351 N CB -0.379 38.059 38.487 -0.082 0.000 1.008 351 N HN 0.074 nan 8.380 nan 0.000 0.424 352 S N 0.193 115.846 115.700 -0.078 0.000 2.368 352 S HA -0.016 4.451 4.470 -0.005 0.000 0.224 352 S C 2.267 176.909 174.600 0.070 0.000 1.029 352 S CA 0.624 58.802 58.200 -0.037 0.000 0.988 352 S CB -0.280 62.976 63.200 0.094 0.000 0.838 352 S HN 0.075 nan 8.310 nan 0.000 0.462 353 V N 2.218 122.158 119.914 0.043 0.000 2.295 353 V HA -0.221 3.896 4.120 -0.005 0.000 0.246 353 V C 2.409 178.521 176.094 0.029 0.000 1.049 353 V CA 2.011 64.343 62.300 0.054 0.000 1.024 353 V CB -0.603 31.192 31.823 -0.046 0.000 0.648 353 V HN 0.426 nan 8.190 nan 0.000 0.447 354 K N -0.269 120.115 120.400 -0.027 0.000 2.074 354 K HA -0.222 4.096 4.320 -0.005 0.000 0.209 354 K C 2.161 178.732 176.600 -0.048 0.000 1.048 354 K CA 2.231 58.496 56.287 -0.035 0.000 0.926 354 K CB -0.383 32.086 32.500 -0.051 0.000 0.713 354 K HN 0.509 nan 8.250 nan 0.000 0.444 355 T N 0.126 114.618 114.554 -0.103 0.000 2.737 355 T HA -0.066 4.281 4.350 -0.005 0.000 0.265 355 T C 1.478 176.067 174.700 -0.184 0.000 1.038 355 T CA 1.424 63.410 62.100 -0.189 0.000 1.144 355 T CB -0.297 68.374 68.868 -0.329 0.000 0.866 355 T HN 0.121 nan 8.240 nan 0.000 0.434 356 F N 1.421 121.307 119.950 -0.107 0.000 2.146 356 F HA 0.296 4.820 4.527 -0.005 0.000 0.298 356 F C 1.764 177.528 175.800 -0.060 0.000 1.096 356 F CA 0.921 58.804 58.000 -0.194 0.000 1.275 356 F CB -0.560 38.262 39.000 -0.296 0.000 1.008 356 F HN 0.384 nan 8.300 nan 0.000 0.480 357 G N -0.018 108.884 108.800 0.170 0.000 2.841 357 G HA2 -0.078 3.880 3.960 -0.005 0.000 0.684 357 G HA3 -0.078 3.880 3.960 -0.005 0.000 0.684 357 G C 0.343 175.312 174.900 0.115 0.000 1.273 357 G CA -0.236 44.938 45.100 0.123 0.000 0.811 357 G HN 0.350 nan 8.290 nan 0.000 0.631 358 E N -0.292 119.941 120.200 0.056 0.000 2.409 358 E HA -0.078 4.269 4.350 -0.005 0.000 0.198 358 E C 1.652 178.266 176.600 0.023 0.000 1.024 358 E CA 1.566 57.983 56.400 0.027 0.000 0.861 358 E CB -0.067 29.634 29.700 0.001 0.000 0.788 358 E HN 0.883 nan 8.360 nan 0.000 0.521 359 T N -2.867 111.708 114.554 0.036 0.000 3.085 359 T HA 0.061 4.408 4.350 -0.005 0.000 0.264 359 T C 0.127 174.830 174.700 0.005 0.000 1.019 359 T CA -0.524 61.581 62.100 0.009 0.000 0.910 359 T CB -0.405 68.457 68.868 -0.011 0.000 1.059 359 T HN 0.250 nan 8.240 nan 0.000 0.542 360 H N 2.745 121.787 119.070 -0.048 0.000 2.928 360 H HA 0.200 4.758 4.556 0.004 0.000 0.338 360 H C -1.591 173.658 175.328 -0.132 0.000 1.047 360 H CA -1.131 54.853 56.048 -0.108 0.000 1.435 360 H CB 1.125 30.834 29.762 -0.087 0.000 1.428 360 H HN -0.066 nan 8.280 nan 0.000 0.590 361 P HA -0.216 nan 4.420 nan 0.000 0.217 361 P C 0.698 178.124 177.300 0.211 0.000 1.148 361 P CA 1.184 64.248 63.100 -0.060 0.000 0.828 361 P CB 0.120 31.711 31.700 -0.182 0.000 0.783 362 F N -0.560 119.461 119.950 0.118 0.000 2.699 362 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 362 F C 1.921 177.500 175.800 -0.368 0.000 1.154 362 F CA 1.024 58.889 58.000 -0.225 0.000 1.457 362 F CB -2.002 36.621 39.000 -0.629 0.000 1.106 362 F HN 0.062 nan 8.300 nan 0.000 0.585 363 T N -3.029 111.496 114.554 -0.049 0.000 3.107 363 T HA 0.069 4.416 4.350 -0.005 0.000 0.249 363 T C 0.732 175.418 174.700 -0.023 0.000 1.096 363 T CA -0.181 61.888 62.100 -0.052 0.000 1.012 363 T CB -0.214 68.649 68.868 -0.009 0.000 0.977 363 T HN -0.004 nan 8.240 nan 0.000 0.527 364 K N 0.617 121.025 120.400 0.013 0.000 2.295 364 K HA 0.304 4.621 4.320 -0.005 0.000 0.270 364 K C 0.846 177.433 176.600 -0.022 0.000 1.011 364 K CA -0.570 55.720 56.287 0.006 0.000 0.953 364 K CB 0.997 33.535 32.500 0.063 0.000 0.956 364 K HN -0.059 nan 8.250 nan 0.000 0.477 365 L N 2.885 124.051 121.223 -0.097 0.000 1.994 365 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 365 L C 0.281 177.100 176.870 -0.085 0.000 1.071 365 L CA 1.641 56.368 54.840 -0.189 0.000 0.745 365 L CB 0.243 42.028 42.059 -0.458 0.000 0.892 365 L HN 0.343 nan 8.230 nan 0.000 0.431 366 V N 0.570 120.447 119.914 -0.062 0.000 2.465 366 V HA 0.346 4.463 4.120 -0.005 0.000 0.279 366 V C -0.280 175.890 176.094 0.126 0.000 1.045 366 V CA -0.637 61.728 62.300 0.108 0.000 0.938 366 V CB 1.351 33.297 31.823 0.205 0.000 0.986 366 V HN -0.083 nan 8.190 nan 0.000 0.467 367 V N 3.317 123.289 119.914 0.096 0.000 2.531 367 V HA 0.317 4.434 4.120 -0.005 0.000 0.301 367 V C -0.353 175.782 176.094 0.069 0.000 1.034 367 V CA -0.702 61.653 62.300 0.092 0.000 0.865 367 V CB 2.016 33.874 31.823 0.058 0.000 0.995 367 V HN 0.942 nan 8.190 nan 0.000 0.424 368 D N 4.386 124.839 120.400 0.089 0.000 2.348 368 D HA 0.140 4.777 4.640 -0.005 0.000 0.259 368 D C 0.689 177.039 176.300 0.083 0.000 1.296 368 D CA 0.188 54.233 54.000 0.076 0.000 0.931 368 D CB 0.776 41.622 40.800 0.076 0.000 1.067 368 D HN 0.488 nan 8.370 nan 0.000 0.503 369 L N 3.004 124.271 121.223 0.072 0.000 2.627 369 L HA 0.090 4.427 4.340 -0.005 0.000 0.232 369 L C 0.718 177.654 176.870 0.109 0.000 1.150 369 L CA -0.066 54.818 54.840 0.072 0.000 0.917 369 L CB -0.415 41.673 42.059 0.048 0.000 1.104 369 L HN 0.277 nan 8.230 nan 0.000 0.445 370 T N 0.444 115.063 114.554 0.108 0.000 2.908 370 T HA -0.045 4.302 4.350 -0.005 0.000 0.301 370 T C 0.609 175.394 174.700 0.141 0.000 1.019 370 T CA -0.006 62.164 62.100 0.117 0.000 1.152 370 T CB 0.447 69.367 68.868 0.085 0.000 0.966 370 T HN 0.321 nan 8.240 nan 0.000 0.540 371 D N -0.418 120.095 120.400 0.189 0.000 2.978 371 D HA -0.153 4.484 4.640 -0.005 0.000 0.205 371 D C -0.095 176.362 176.300 0.262 0.000 1.093 371 D CA 0.885 55.022 54.000 0.229 0.000 1.006 371 D CB -0.682 40.201 40.800 0.138 0.000 1.116 371 D HN 0.443 nan 8.370 nan 0.000 0.419 372 I N 1.492 122.174 120.570 0.187 0.000 2.362 372 I HA 0.142 4.309 4.170 -0.005 0.000 0.289 372 I C 0.585 176.517 176.117 -0.309 0.000 0.994 372 I CA -0.725 60.590 61.300 0.026 0.000 1.158 372 I CB 1.585 39.625 38.000 0.065 0.000 1.315 372 I HN -0.205 nan 8.210 nan 0.000 0.451 373 D N 9.451 129.401 120.400 -0.750 0.000 2.389 373 D HA 0.066 4.704 4.640 -0.005 0.000 0.263 373 D C -1.658 174.323 176.300 -0.532 0.000 1.255 373 D CA -1.549 51.760 54.000 -1.152 0.000 0.914 373 D CB 1.498 41.763 40.800 -0.893 0.000 1.116 373 D HN 0.217 nan 8.370 nan 0.000 0.502 374 P HA -0.129 nan 4.420 nan 0.000 0.218 374 P C 0.643 177.759 177.300 -0.307 0.000 1.146 374 P CA 0.828 63.695 63.100 -0.388 0.000 0.813 374 P CB 0.312 31.704 31.700 -0.513 0.000 0.778 375 D N -1.402 118.845 120.400 -0.255 0.000 2.219 375 D HA -0.078 4.559 4.640 -0.005 0.000 0.205 375 D C 1.868 178.142 176.300 -0.043 0.000 0.970 375 D CA 0.809 54.738 54.000 -0.118 0.000 0.851 375 D CB -0.408 40.359 40.800 -0.055 0.000 0.943 375 D HN 0.040 nan 8.370 nan 0.000 0.488 376 V N 0.782 120.642 119.914 -0.091 0.000 2.535 376 V HA -0.069 4.048 4.120 -0.005 0.000 0.246 376 V C 2.393 178.474 176.094 -0.022 0.000 1.045 376 V CA 1.413 63.716 62.300 0.005 0.000 1.058 376 V CB -0.380 31.464 31.823 0.034 0.000 0.689 376 V HN 0.152 nan 8.190 nan 0.000 0.461 377 A N -1.072 121.549 122.820 -0.331 0.000 1.968 377 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 377 A C 1.244 178.655 177.584 -0.288 0.000 1.169 377 A CA 0.382 51.946 52.037 -0.789 0.000 0.638 377 A CB -0.591 17.874 19.000 -0.891 0.000 0.812 377 A HN 0.551 nan 8.150 nan 0.000 0.446 378 Y N 2.043 122.229 120.300 -0.190 0.000 2.881 378 Y HA 0.195 4.742 4.550 -0.006 0.000 0.335 378 Y C 0.788 176.764 175.900 0.126 0.000 1.263 378 Y CA 0.612 58.696 58.100 -0.026 0.000 1.572 378 Y CB 0.257 38.704 38.460 -0.022 0.000 1.237 378 Y HN 0.437 nan 8.280 nan 0.000 0.568 379 S N 1.390 116.868 115.700 -0.370 0.000 2.724 379 S HA 0.290 4.757 4.470 -0.005 0.000 0.278 379 S C 0.238 174.735 174.600 -0.172 0.000 1.190 379 S CA -0.331 57.799 58.200 -0.117 0.000 0.860 379 S CB 1.010 64.376 63.200 0.275 0.000 1.206 379 S HN 0.446 nan 8.310 nan 0.000 0.507 380 S N 0.172 115.849 115.700 -0.040 0.000 2.515 380 S HA 0.005 4.472 4.470 -0.005 0.000 0.231 380 S C 1.764 176.449 174.600 0.141 0.000 0.987 380 S CA 0.880 59.076 58.200 -0.006 0.000 0.936 380 S CB -0.582 62.589 63.200 -0.048 0.000 0.766 380 S HN 0.520 nan 8.310 nan 0.000 0.528 381 V N 3.175 123.166 119.914 0.128 0.000 2.255 381 V HA -0.139 3.978 4.120 -0.005 0.000 0.247 381 V C -0.494 175.669 176.094 0.116 0.000 1.051 381 V CA 1.810 64.168 62.300 0.097 0.000 1.018 381 V CB -1.633 30.221 31.823 0.052 0.000 0.641 381 V HN 0.353 nan 8.190 nan 0.000 0.445 382 P HA -0.171 nan 4.420 nan 0.000 0.218 382 P C 1.275 178.596 177.300 0.036 0.000 1.148 382 P CA 1.725 64.873 63.100 0.080 0.000 0.822 382 P CB -0.128 31.588 31.700 0.025 0.000 0.784 383 Y N 0.709 121.017 120.300 0.015 0.000 2.089 383 Y HA -0.138 4.408 4.550 -0.006 0.000 0.282 383 Y C 2.684 178.664 175.900 0.133 0.000 1.139 383 Y CA 1.464 59.600 58.100 0.059 0.000 1.123 383 Y CB -0.923 37.547 38.460 0.016 0.000 0.980 383 Y HN -0.065 nan 8.280 nan 0.000 0.493 384 E N -0.086 120.280 120.200 0.277 0.000 2.140 384 E HA -0.086 4.261 4.350 -0.005 0.000 0.191 384 E C 2.014 178.759 176.600 0.242 0.000 0.973 384 E CA 0.538 57.079 56.400 0.235 0.000 0.829 384 E CB -0.187 29.572 29.700 0.098 0.000 0.781 384 E HN 0.388 nan 8.360 nan 0.000 0.466 385 K N 0.695 121.181 120.400 0.144 0.000 2.097 385 K HA -0.067 4.250 4.320 -0.005 0.000 0.205 385 K C 2.091 178.785 176.600 0.157 0.000 1.050 385 K CA 1.269 57.635 56.287 0.130 0.000 0.938 385 K CB -0.247 32.267 32.500 0.023 0.000 0.718 385 K HN 0.112 nan 8.250 nan 0.000 0.442 386 G N 0.809 109.692 108.800 0.139 0.000 2.421 386 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.216 386 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.216 386 G C 1.325 176.347 174.900 0.205 0.000 1.171 386 G CA 0.782 45.989 45.100 0.180 0.000 0.775 386 G HN 0.408 nan 8.290 nan 0.000 0.543 387 F N 2.530 122.578 119.950 0.163 0.000 2.095 387 F HA -0.005 4.518 4.527 -0.006 0.000 0.298 387 F C 2.796 178.739 175.800 0.238 0.000 1.104 387 F CA 1.554 59.672 58.000 0.196 0.000 1.232 387 F CB -0.359 38.749 39.000 0.179 0.000 0.987 387 F HN 0.229 nan 8.300 nan 0.000 0.475 388 A N 0.369 123.376 122.820 0.311 0.000 1.978 388 A HA -0.194 4.124 4.320 -0.005 0.000 0.220 388 A C 2.110 179.761 177.584 0.112 0.000 1.170 388 A CA 1.799 54.069 52.037 0.387 0.000 0.636 388 A CB -1.258 18.177 19.000 0.726 0.000 0.810 388 A HN 0.552 nan 8.150 nan 0.000 0.448 389 L N -0.332 120.815 121.223 -0.126 0.000 2.056 389 L HA -0.068 4.269 4.340 -0.005 0.000 0.207 389 L C 2.205 178.791 176.870 -0.473 0.000 1.078 389 L CA 1.711 56.136 54.840 -0.692 0.000 0.749 389 L CB -0.503 41.176 42.059 -0.634 0.000 0.901 389 L HN 0.391 nan 8.230 nan 0.000 0.433 390 L N -1.889 119.125 121.223 -0.348 0.000 2.093 390 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 390 L C 2.419 178.895 176.870 -0.656 0.000 1.085 390 L CA 1.014 55.559 54.840 -0.491 0.000 0.755 390 L CB -0.725 41.080 42.059 -0.424 0.000 0.904 390 L HN 0.250 nan 8.230 nan 0.000 0.435 391 F N 0.015 119.571 119.950 -0.655 0.000 2.113 391 F HA -0.268 4.256 4.527 -0.006 0.000 0.297 391 F C 2.608 178.169 175.800 -0.399 0.000 1.103 391 F CA 1.214 58.900 58.000 -0.523 0.000 1.248 391 F CB -0.586 38.029 39.000 -0.642 0.000 0.999 391 F HN 0.035 nan 8.300 nan 0.000 0.475 392 Y N 0.791 120.816 120.300 -0.458 0.000 2.081 392 Y HA -0.271 4.276 4.550 -0.005 0.000 0.280 392 Y C 2.122 177.676 175.900 -0.576 0.000 1.163 392 Y CA 2.034 59.843 58.100 -0.485 0.000 1.135 392 Y CB -0.980 37.237 38.460 -0.405 0.000 0.970 392 Y HN 0.121 nan 8.280 nan 0.000 0.498 393 L N 0.252 120.942 121.223 -0.887 0.000 2.046 393 L HA -0.228 4.109 4.340 -0.005 0.000 0.208 393 L C 2.634 178.916 176.870 -0.980 0.000 1.077 393 L CA 1.923 56.168 54.840 -0.991 0.000 0.747 393 L CB -0.787 40.795 42.059 -0.794 0.000 0.896 393 L HN 0.339 nan 8.230 nan 0.000 0.432 394 E N 0.266 119.767 120.200 -1.165 0.000 2.065 394 E HA -0.328 4.019 4.350 -0.005 0.000 0.201 394 E C 2.142 178.479 176.600 -0.438 0.000 1.016 394 E CA 1.961 57.922 56.400 -0.731 0.000 0.818 394 E CB -0.069 29.389 29.700 -0.404 0.000 0.749 394 E HN 0.547 nan 8.360 nan 0.000 0.453 395 Q N -0.188 119.295 119.800 -0.529 0.000 2.084 395 Q HA -0.167 4.170 4.340 -0.005 0.000 0.202 395 Q C 2.352 178.135 176.000 -0.362 0.000 0.978 395 Q CA 1.142 56.697 55.803 -0.412 0.000 0.844 395 Q CB -0.139 28.321 28.738 -0.462 0.000 0.898 395 Q HN 0.274 nan 8.270 nan 0.000 0.426 396 L N 0.285 121.209 121.223 -0.498 0.000 2.046 396 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 396 L C 1.667 178.308 176.870 -0.382 0.000 1.077 396 L CA 1.754 56.304 54.840 -0.483 0.000 0.747 396 L CB -0.147 41.460 42.059 -0.753 0.000 0.896 396 L HN 0.195 nan 8.230 nan 0.000 0.432 397 L N -1.901 119.077 121.223 -0.409 0.000 2.640 397 L HA 0.351 4.689 4.340 -0.005 0.000 0.230 397 L C 1.251 178.020 176.870 -0.168 0.000 1.123 397 L CA 0.538 55.149 54.840 -0.383 0.000 0.900 397 L CB 0.144 41.792 42.059 -0.685 0.000 1.146 397 L HN 0.433 nan 8.230 nan 0.000 0.484 398 G N -1.051 107.675 108.800 -0.123 0.000 2.227 398 G HA2 0.108 4.065 3.960 -0.005 0.000 0.168 398 G HA3 0.108 4.065 3.960 -0.005 0.000 0.168 398 G C 0.440 175.350 174.900 0.017 0.000 1.006 398 G CA -0.347 44.734 45.100 -0.032 0.000 0.684 398 G HN 0.700 nan 8.290 nan 0.000 0.489 399 G N -0.737 108.075 108.800 0.020 0.000 2.408 399 G HA2 0.412 4.369 3.960 -0.005 0.000 0.682 399 G HA3 0.412 4.369 3.960 -0.005 0.000 0.682 399 G C -1.499 173.523 174.900 0.204 0.000 1.303 399 G CA 0.292 45.438 45.100 0.077 0.000 0.966 399 G HN 0.477 nan 8.290 nan 0.000 0.560 400 P HA 0.025 nan 4.420 nan 0.000 0.218 400 P C 1.300 178.778 177.300 0.295 0.000 1.152 400 P CA 1.541 64.873 63.100 0.387 0.000 0.826 400 P CB 0.154 32.118 31.700 0.441 0.000 0.790 401 E N -0.134 120.189 120.200 0.205 0.000 2.077 401 E HA -0.116 4.231 4.350 -0.005 0.000 0.193 401 E C 2.221 178.934 176.600 0.188 0.000 0.989 401 E CA 0.865 57.355 56.400 0.151 0.000 0.800 401 E CB -0.486 29.282 29.700 0.112 0.000 0.746 401 E HN 0.243 nan 8.360 nan 0.000 0.452 402 I N 0.188 120.897 120.570 0.232 0.000 2.202 402 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 402 I C 2.195 178.559 176.117 0.412 0.000 1.091 402 I CA 0.932 62.411 61.300 0.299 0.000 1.368 402 I CB -0.106 38.065 38.000 0.285 0.000 1.058 402 I HN 0.052 nan 8.210 nan 0.000 0.410 403 F N 0.901 121.027 119.950 0.293 0.000 2.234 403 F HA -0.123 4.401 4.527 -0.005 0.000 0.299 403 F C 2.150 178.163 175.800 0.355 0.000 1.087 403 F CA 1.351 59.561 58.000 0.350 0.000 1.340 403 F CB -0.091 39.051 39.000 0.236 0.000 1.031 403 F HN -0.096 nan 8.300 nan 0.000 0.500 404 L N -0.760 120.661 121.223 0.330 0.000 2.141 404 L HA -0.118 4.219 4.340 -0.005 0.000 0.209 404 L C 2.723 179.611 176.870 0.029 0.000 1.094 404 L CA 1.112 56.042 54.840 0.151 0.000 0.763 404 L CB -1.337 40.730 42.059 0.014 0.000 0.908 404 L HN 0.258 nan 8.230 nan 0.000 0.437 405 G N -0.029 108.812 108.800 0.068 0.000 2.440 405 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.218 405 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.218 405 G C 1.473 176.252 174.900 -0.201 0.000 1.154 405 G CA 0.764 45.888 45.100 0.039 0.000 0.767 405 G HN 0.366 nan 8.290 nan 0.000 0.552 406 F N 0.820 120.418 119.950 -0.587 0.000 2.146 406 F HA 0.055 4.579 4.527 -0.005 0.000 0.298 406 F C 2.205 177.687 175.800 -0.530 0.000 1.096 406 F CA 1.002 58.290 58.000 -1.187 0.000 1.275 406 F CB -0.329 38.008 39.000 -1.105 0.000 1.008 406 F HN 0.093 nan 8.300 nan 0.000 0.480 407 L N 1.170 122.068 121.223 -0.542 0.000 2.017 407 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 407 L C 2.525 179.268 176.870 -0.211 0.000 1.073 407 L CA 1.976 56.625 54.840 -0.319 0.000 0.745 407 L CB -1.097 40.986 42.059 0.039 0.000 0.894 407 L HN 0.206 nan 8.230 nan 0.000 0.432 408 K N -1.071 119.219 120.400 -0.184 0.000 2.032 408 K HA -0.181 4.136 4.320 -0.005 0.000 0.209 408 K C 1.982 178.487 176.600 -0.159 0.000 1.048 408 K CA 1.381 57.584 56.287 -0.140 0.000 0.927 408 K CB -0.216 32.226 32.500 -0.097 0.000 0.712 408 K HN 0.428 nan 8.250 nan 0.000 0.441 409 A N 0.257 122.957 122.820 -0.200 0.000 1.933 409 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 409 A C 2.020 179.479 177.584 -0.208 0.000 1.175 409 A CA 1.437 53.419 52.037 -0.092 0.000 0.628 409 A CB -0.783 18.271 19.000 0.090 0.000 0.814 409 A HN 0.602 nan 8.150 nan 0.000 0.444 410 Y N 0.539 120.569 120.300 -0.448 0.000 2.200 410 Y HA -0.138 4.409 4.550 -0.005 0.000 0.290 410 Y C 2.213 177.893 175.900 -0.367 0.000 1.137 410 Y CA 1.838 59.605 58.100 -0.555 0.000 1.163 410 Y CB -0.420 37.652 38.460 -0.646 0.000 0.988 410 Y HN 0.045 nan 8.280 nan 0.000 0.518 411 V N 1.127 120.812 119.914 -0.381 0.000 2.295 411 V HA -0.295 3.822 4.120 -0.005 0.000 0.246 411 V C 2.192 178.101 176.094 -0.307 0.000 1.049 411 V CA 2.323 64.429 62.300 -0.323 0.000 1.024 411 V CB -0.685 31.103 31.823 -0.059 0.000 0.648 411 V HN 0.448 nan 8.190 nan 0.000 0.447 412 E N 0.299 120.340 120.200 -0.265 0.000 2.058 412 E HA -0.320 4.027 4.350 -0.005 0.000 0.194 412 E C 2.212 178.598 176.600 -0.358 0.000 0.997 412 E CA 1.715 57.971 56.400 -0.240 0.000 0.801 412 E CB -0.229 29.366 29.700 -0.175 0.000 0.746 412 E HN 0.490 nan 8.360 nan 0.000 0.450 413 K N 0.583 120.630 120.400 -0.587 0.000 2.057 413 K HA -0.126 4.191 4.320 -0.005 0.000 0.207 413 K C 1.079 177.159 176.600 -0.866 0.000 1.049 413 K CA 1.344 57.103 56.287 -0.881 0.000 0.931 413 K CB -0.085 31.455 32.500 -1.599 0.000 0.714 413 K HN 0.033 nan 8.250 nan 0.000 0.440 414 F N 0.809 120.459 119.950 -0.501 0.000 2.639 414 F HA 0.387 4.912 4.527 -0.004 0.000 0.302 414 F C 0.081 175.661 175.800 -0.366 0.000 1.097 414 F CA -0.556 57.191 58.000 -0.421 0.000 1.294 414 F CB 0.043 38.724 39.000 -0.531 0.000 1.027 414 F HN -0.247 nan 8.300 nan 0.000 0.550 415 S N 0.195 115.737 115.700 -0.265 0.000 2.552 415 S HA -0.016 4.451 4.470 -0.005 0.000 0.289 415 S C 0.073 174.464 174.600 -0.349 0.000 1.304 415 S CA 0.294 58.212 58.200 -0.469 0.000 1.063 415 S CB -0.369 62.440 63.200 -0.653 0.000 0.848 415 S HN 0.530 nan 8.310 nan 0.000 0.499 416 Y N -0.835 119.420 120.300 -0.075 0.000 4.841 416 Y HA -0.250 4.297 4.550 -0.005 0.000 0.242 416 Y C 0.548 176.422 175.900 -0.042 0.000 1.002 416 Y CA 0.542 58.602 58.100 -0.066 0.000 2.011 416 Y CB -1.613 36.790 38.460 -0.095 0.000 1.554 416 Y HN 0.411 nan 8.280 nan 0.000 0.618 417 K N 0.320 120.742 120.400 0.036 0.000 2.313 417 K HA 0.818 5.135 4.320 -0.005 0.000 0.235 417 K C -0.165 176.412 176.600 -0.038 0.000 1.035 417 K CA -0.893 55.409 56.287 0.025 0.000 0.868 417 K CB 1.953 34.497 32.500 0.073 0.000 1.232 417 K HN -0.084 nan 8.250 nan 0.000 0.459 418 S N 0.965 116.628 115.700 -0.062 0.000 2.561 418 S HA 0.638 5.105 4.470 -0.005 0.000 0.303 418 S C -0.083 174.417 174.600 -0.167 0.000 1.110 418 S CA -0.854 57.280 58.200 -0.110 0.000 1.034 418 S CB 0.568 63.716 63.200 -0.086 0.000 1.010 418 S HN 0.564 nan 8.310 nan 0.000 0.482 419 I N -0.031 120.393 120.570 -0.242 0.000 3.042 419 I HA 0.828 4.995 4.170 -0.005 0.000 0.310 419 I C -0.044 175.882 176.117 -0.318 0.000 1.117 419 I CA -0.891 60.214 61.300 -0.325 0.000 1.003 419 I CB 2.232 39.879 38.000 -0.589 0.000 1.228 419 I HN 0.570 nan 8.210 nan 0.000 0.443 420 T N -1.160 113.184 114.554 -0.351 0.000 2.922 420 T HA 0.339 4.686 4.350 -0.005 0.000 0.281 420 T C 0.865 175.403 174.700 -0.269 0.000 1.005 420 T CA -0.185 61.556 62.100 -0.599 0.000 0.982 420 T CB 1.363 69.884 68.868 -0.578 0.000 1.158 420 T HN 0.680 nan 8.240 nan 0.000 0.566 421 T N 0.778 115.253 114.554 -0.133 0.000 2.833 421 T HA -0.098 4.249 4.350 -0.005 0.000 0.269 421 T C 1.424 176.347 174.700 0.372 0.000 1.054 421 T CA 1.412 63.724 62.100 0.353 0.000 1.135 421 T CB -0.503 68.778 68.868 0.689 0.000 0.869 421 T HN 0.614 nan 8.240 nan 0.000 0.466 422 D N 1.142 121.666 120.400 0.208 0.000 2.144 422 D HA -0.084 4.553 4.640 -0.005 0.000 0.200 422 D C 1.887 178.274 176.300 0.145 0.000 0.978 422 D CA 0.865 54.966 54.000 0.168 0.000 0.833 422 D CB -0.241 40.625 40.800 0.110 0.000 0.961 422 D HN 0.341 nan 8.370 nan 0.000 0.470 423 D N 0.119 120.569 120.400 0.083 0.000 2.104 423 D HA -0.173 4.464 4.640 -0.005 0.000 0.194 423 D C 1.863 178.285 176.300 0.204 0.000 0.994 423 D CA 0.687 54.723 54.000 0.060 0.000 0.830 423 D CB -0.523 40.155 40.800 -0.204 0.000 0.959 423 D HN 0.360 nan 8.370 nan 0.000 0.452 424 W N 2.258 123.584 121.300 0.043 0.000 2.354 424 W HA -0.158 4.500 4.660 -0.005 0.000 0.315 424 W C 2.356 179.084 176.519 0.347 0.000 1.206 424 W CA 1.636 59.125 57.345 0.241 0.000 1.290 424 W CB -0.181 29.376 29.460 0.161 0.000 1.152 424 W HN -0.166 nan 8.180 nan 0.000 0.489 425 K N 0.277 120.809 120.400 0.220 0.000 2.026 425 K HA -0.237 4.080 4.320 -0.005 0.000 0.208 425 K C 1.902 178.483 176.600 -0.031 0.000 1.048 425 K CA 1.983 58.175 56.287 -0.159 0.000 0.929 425 K CB -0.695 31.773 32.500 -0.053 0.000 0.713 425 K HN 0.139 nan 8.250 nan 0.000 0.439 426 D N -0.194 120.248 120.400 0.070 0.000 2.126 426 D HA -0.213 4.424 4.640 -0.005 0.000 0.190 426 D C 1.774 178.211 176.300 0.228 0.000 1.001 426 D CA 1.420 55.493 54.000 0.121 0.000 0.841 426 D CB -0.127 40.772 40.800 0.164 0.000 0.949 426 D HN 0.172 nan 8.370 nan 0.000 0.446 427 F N 1.287 121.355 119.950 0.197 0.000 2.186 427 F HA -0.140 4.384 4.527 -0.006 0.000 0.299 427 F C 2.160 178.095 175.800 0.225 0.000 1.090 427 F CA 0.566 58.714 58.000 0.248 0.000 1.307 427 F CB -0.404 38.852 39.000 0.427 0.000 1.019 427 F HN -0.104 nan 8.300 nan 0.000 0.489 428 L N -0.527 120.682 121.223 -0.022 0.000 2.042 428 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 428 L C 2.022 178.806 176.870 -0.144 0.000 1.076 428 L CA 1.946 56.613 54.840 -0.289 0.000 0.749 428 L CB -1.071 40.597 42.059 -0.651 0.000 0.893 428 L HN 0.188 nan 8.230 nan 0.000 0.432 429 Y N -1.409 118.797 120.300 -0.156 0.000 2.314 429 Y HA -0.168 4.379 4.550 -0.005 0.000 0.293 429 Y C 2.958 178.806 175.900 -0.086 0.000 1.129 429 Y CA 1.562 59.614 58.100 -0.079 0.000 1.201 429 Y CB -0.514 37.897 38.460 -0.081 0.000 0.999 429 Y HN 0.350 nan 8.280 nan 0.000 0.541 430 S N -0.854 114.854 115.700 0.014 0.000 2.355 430 S HA -0.269 4.198 4.470 -0.005 0.000 0.222 430 S C 2.042 176.504 174.600 -0.231 0.000 1.031 430 S CA 1.138 59.294 58.200 -0.074 0.000 0.993 430 S CB -0.809 62.382 63.200 -0.015 0.000 0.859 430 S HN 0.523 nan 8.310 nan 0.000 0.453 431 Y N 0.756 120.691 120.300 -0.609 0.000 2.165 431 Y HA 0.028 4.575 4.550 -0.005 0.000 0.286 431 Y C 0.596 176.102 175.900 -0.658 0.000 1.155 431 Y CA 1.590 59.259 58.100 -0.717 0.000 1.164 431 Y CB -0.158 37.736 38.460 -0.943 0.000 0.978 431 Y HN 0.343 nan 8.280 nan 0.000 0.513 432 F N 1.579 121.414 119.950 -0.192 0.000 2.975 432 F HA 0.228 4.752 4.527 -0.005 0.000 0.311 432 F C 1.601 177.281 175.800 -0.200 0.000 1.239 432 F CA -0.753 57.117 58.000 -0.216 0.000 1.282 432 F CB -0.223 38.630 39.000 -0.245 0.000 1.071 432 F HN -0.009 nan 8.300 nan 0.000 0.516 433 K N -0.268 120.085 120.400 -0.078 0.000 2.097 433 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 433 K C 0.398 176.986 176.600 -0.020 0.000 1.049 433 K CA 1.875 58.141 56.287 -0.035 0.000 0.933 433 K CB -0.162 32.305 32.500 -0.056 0.000 0.717 433 K HN 0.157 nan 8.250 nan 0.000 0.442 434 D N 1.162 121.540 120.400 -0.037 0.000 2.378 434 D HA 0.014 4.651 4.640 -0.005 0.000 0.227 434 D C 0.394 176.688 176.300 -0.010 0.000 1.012 434 D CA 0.684 54.670 54.000 -0.024 0.000 0.905 434 D CB 0.273 41.050 40.800 -0.038 0.000 0.895 434 D HN 0.355 nan 8.370 nan 0.000 0.532 435 K N -0.230 120.166 120.400 -0.007 0.000 2.644 435 K HA 0.091 4.408 4.320 -0.005 0.000 0.198 435 K C 1.138 177.681 176.600 -0.095 0.000 1.113 435 K CA -0.028 56.231 56.287 -0.046 0.000 1.073 435 K CB 1.559 34.027 32.500 -0.053 0.000 0.811 435 K HN -0.149 nan 8.250 nan 0.000 0.508 436 V N 2.110 121.992 119.914 -0.054 0.000 2.594 436 V HA -0.242 3.875 4.120 -0.005 0.000 0.253 436 V C 1.793 177.895 176.094 0.012 0.000 1.069 436 V CA 2.614 64.892 62.300 -0.037 0.000 1.082 436 V CB -0.124 31.762 31.823 0.104 0.000 0.680 436 V HN 0.450 nan 8.190 nan 0.000 0.469 437 D N -0.001 120.402 120.400 0.005 0.000 2.123 437 D HA -0.173 4.464 4.640 -0.005 0.000 0.196 437 D C 1.980 178.268 176.300 -0.020 0.000 0.992 437 D CA 2.019 56.025 54.000 0.010 0.000 0.833 437 D CB -0.914 39.886 40.800 0.000 0.000 0.954 437 D HN 0.411 nan 8.370 nan 0.000 0.455 438 V N 0.656 120.525 119.914 -0.075 0.000 2.453 438 V HA -0.134 3.984 4.120 -0.005 0.000 0.247 438 V C 2.794 178.790 176.094 -0.163 0.000 1.048 438 V CA 0.977 63.199 62.300 -0.130 0.000 1.049 438 V CB -0.533 31.179 31.823 -0.185 0.000 0.672 438 V HN 0.182 nan 8.190 nan 0.000 0.457 439 L N 0.155 121.268 121.223 -0.183 0.000 2.201 439 L HA -0.152 4.185 4.340 -0.005 0.000 0.212 439 L C 1.982 178.944 176.870 0.154 0.000 1.105 439 L CA 1.676 56.421 54.840 -0.159 0.000 0.775 439 L CB -0.631 41.087 42.059 -0.568 0.000 0.913 439 L HN 0.443 nan 8.230 nan 0.000 0.440 440 N N -0.937 117.866 118.700 0.173 0.000 2.515 440 N HA -0.106 4.631 4.740 -0.005 0.000 0.185 440 N C 1.613 177.210 175.510 0.145 0.000 1.109 440 N CA 0.114 53.328 53.050 0.274 0.000 0.903 440 N CB 0.135 38.761 38.487 0.231 0.000 0.969 440 N HN 0.391 nan 8.380 nan 0.000 0.450 441 Q N 0.390 120.217 119.800 0.045 0.000 2.172 441 Q HA -0.002 4.335 4.340 -0.005 0.000 0.200 441 Q C 0.675 176.668 176.000 -0.011 0.000 0.964 441 Q CA 0.413 56.224 55.803 0.012 0.000 0.855 441 Q CB 0.233 28.958 28.738 -0.022 0.000 0.918 441 Q HN 0.219 nan 8.270 nan 0.000 0.444 442 V N 1.762 121.596 119.914 -0.134 0.000 2.655 442 V HA -0.024 4.093 4.120 -0.005 0.000 0.300 442 V C -0.222 175.691 176.094 -0.303 0.000 1.044 442 V CA -0.179 61.946 62.300 -0.292 0.000 1.095 442 V CB 1.158 32.509 31.823 -0.787 0.000 0.952 442 V HN 0.125 nan 8.190 nan 0.000 0.485 443 D N 6.060 126.429 120.400 -0.051 0.000 2.508 443 D HA 0.115 4.752 4.640 -0.005 0.000 0.224 443 D C 0.664 177.048 176.300 0.141 0.000 1.171 443 D CA -0.026 54.010 54.000 0.059 0.000 1.006 443 D CB -0.145 40.690 40.800 0.059 0.000 1.073 443 D HN 0.747 nan 8.370 nan 0.000 0.513 444 W N 2.170 123.645 121.300 0.292 0.000 2.338 444 W HA -0.183 4.473 4.660 -0.007 0.000 0.304 444 W C 2.247 178.916 176.519 0.252 0.000 1.212 444 W CA 0.674 58.187 57.345 0.280 0.000 1.264 444 W CB -0.354 29.262 29.460 0.261 0.000 1.142 444 W HN 0.356 nan 8.180 nan 0.000 0.512 445 N N 0.295 119.275 118.700 0.468 0.000 2.166 445 N HA -0.174 4.563 4.740 -0.005 0.000 0.186 445 N C 1.698 177.371 175.510 0.271 0.000 1.019 445 N CA 2.109 55.408 53.050 0.415 0.000 0.856 445 N CB -0.470 38.202 38.487 0.308 0.000 0.993 445 N HN 0.061 nan 8.380 nan 0.000 0.426 446 A N -0.388 122.527 122.820 0.157 0.000 1.841 446 A HA -0.083 4.234 4.320 -0.005 0.000 0.214 446 A C 2.041 179.600 177.584 -0.041 0.000 1.195 446 A CA 1.245 53.284 52.037 0.004 0.000 0.611 446 A CB -1.372 17.556 19.000 -0.120 0.000 0.835 446 A HN 0.557 nan 8.150 nan 0.000 0.443 447 W N 0.035 121.291 121.300 -0.074 0.000 2.338 447 W HA -0.137 4.520 4.660 -0.005 0.000 0.304 447 W C 2.095 178.465 176.519 -0.248 0.000 1.212 447 W CA 1.498 58.755 57.345 -0.148 0.000 1.264 447 W CB -0.257 29.115 29.460 -0.147 0.000 1.142 447 W HN 0.244 nan 8.180 nan 0.000 0.512 448 L N -2.627 118.571 121.223 -0.043 0.000 2.249 448 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 448 L C 1.177 177.672 176.870 -0.624 0.000 1.090 448 L CA 0.824 55.346 54.840 -0.531 0.000 0.802 448 L CB -0.453 41.094 42.059 -0.853 0.000 0.947 448 L HN 0.002 nan 8.230 nan 0.000 0.453 449 Y N -1.696 118.658 120.300 0.090 0.000 2.471 449 Y HA 0.282 4.829 4.550 -0.005 0.000 0.249 449 Y C 0.965 176.884 175.900 0.031 0.000 1.116 449 Y CA -0.661 57.478 58.100 0.066 0.000 1.240 449 Y CB 0.329 38.845 38.460 0.093 0.000 1.251 449 Y HN -0.142 nan 8.280 nan 0.000 0.527 450 S N 3.612 119.370 115.700 0.096 0.000 2.541 450 S HA 0.364 4.831 4.470 -0.005 0.000 0.283 450 S C -2.398 172.193 174.600 -0.015 0.000 1.196 450 S CA -1.295 56.926 58.200 0.034 0.000 1.062 450 S CB 1.192 64.389 63.200 -0.006 0.000 1.009 450 S HN -0.040 nan 8.310 nan 0.000 0.502 451 P HA 0.411 nan 4.420 nan 0.000 0.275 451 P C 0.528 177.796 177.300 -0.054 0.000 1.266 451 P CA 0.204 63.292 63.100 -0.021 0.000 0.793 451 P CB 0.027 31.725 31.700 -0.004 0.000 1.074 452 G N -0.974 107.796 108.800 -0.050 0.000 2.725 452 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.220 452 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.220 452 G C -0.667 174.149 174.900 -0.140 0.000 1.357 452 G CA -0.620 44.435 45.100 -0.074 0.000 0.866 452 G HN 0.583 nan 8.290 nan 0.000 0.548 453 L N 1.548 122.675 121.223 -0.159 0.000 2.483 453 L HA 0.232 4.569 4.340 -0.005 0.000 0.276 453 L C -1.269 175.435 176.870 -0.277 0.000 1.213 453 L CA -1.138 53.558 54.840 -0.239 0.000 0.843 453 L CB 0.191 42.152 42.059 -0.163 0.000 1.107 453 L HN 0.418 nan 8.230 nan 0.000 0.487 454 P HA -0.006 nan 4.420 nan 0.000 0.267 454 P C -1.946 175.010 177.300 -0.573 0.000 1.201 454 P CA -0.788 61.868 63.100 -0.741 0.000 0.775 454 P CB -0.028 31.128 31.700 -0.906 0.000 0.854 455 P HA 0.045 nan 4.420 nan 0.000 0.229 455 P C 0.147 177.245 177.300 -0.337 0.000 1.160 455 P CA 1.471 64.302 63.100 -0.448 0.000 0.777 455 P CB 0.517 31.956 31.700 -0.435 0.000 0.814 456 I N 0.192 120.509 120.570 -0.421 0.000 2.533 456 I HA 0.268 4.435 4.170 -0.005 0.000 0.290 456 I C 0.058 176.068 176.117 -0.177 0.000 1.056 456 I CA -1.166 59.961 61.300 -0.289 0.000 1.057 456 I CB 2.876 40.592 38.000 -0.472 0.000 1.240 456 I HN -0.174 nan 8.210 nan 0.000 0.423 457 K N 7.740 128.012 120.400 -0.214 0.000 2.211 457 K HA 0.532 4.849 4.320 -0.005 0.000 0.275 457 K C -2.437 173.979 176.600 -0.307 0.000 1.024 457 K CA -1.214 54.799 56.287 -0.457 0.000 0.887 457 K CB 1.416 33.481 32.500 -0.725 0.000 1.084 457 K HN 0.212 nan 8.250 nan 0.000 0.463 458 P HA 0.038 nan 4.420 nan 0.000 0.274 458 P C -1.102 175.917 177.300 -0.468 0.000 1.264 458 P CA -0.379 62.524 63.100 -0.328 0.000 0.795 458 P CB 0.416 31.921 31.700 -0.325 0.000 1.064 459 N N 0.165 118.593 118.700 -0.453 0.000 2.426 459 N HA 0.250 4.987 4.740 -0.005 0.000 0.275 459 N C -1.004 174.380 175.510 -0.211 0.000 1.019 459 N CA -0.069 52.827 53.050 -0.256 0.000 0.941 459 N CB 0.281 38.686 38.487 -0.137 0.000 1.123 459 N HN 0.356 nan 8.380 nan 0.000 0.486 460 Y N -0.312 120.113 120.300 0.209 0.000 2.350 460 Y HA 0.167 4.714 4.550 -0.005 0.000 0.338 460 Y C 0.408 176.485 175.900 0.296 0.000 0.961 460 Y CA -1.144 57.186 58.100 0.384 0.000 1.100 460 Y CB 1.337 39.926 38.460 0.216 0.000 1.179 460 Y HN 0.446 nan 8.280 nan 0.000 0.454 461 D N 2.900 123.584 120.400 0.473 0.000 2.488 461 D HA 0.030 4.667 4.640 -0.005 0.000 0.238 461 D C 0.537 176.981 176.300 0.240 0.000 1.138 461 D CA 0.392 54.489 54.000 0.162 0.000 0.873 461 D CB 0.773 41.507 40.800 -0.111 0.000 1.183 461 D HN 0.466 nan 8.370 nan 0.000 0.458 462 M N 2.490 122.191 119.600 0.168 0.000 2.333 462 M HA 0.014 4.491 4.480 -0.005 0.000 0.257 462 M C 1.573 177.967 176.300 0.157 0.000 1.078 462 M CA 0.119 55.519 55.300 0.167 0.000 1.005 462 M CB -0.175 32.502 32.600 0.128 0.000 1.444 462 M HN 0.443 nan 8.290 nan 0.000 0.496 463 T N 1.858 116.493 114.554 0.135 0.000 2.624 463 T HA -0.150 4.197 4.350 -0.005 0.000 0.268 463 T C 1.889 176.659 174.700 0.116 0.000 1.041 463 T CA 1.436 63.599 62.100 0.105 0.000 1.159 463 T CB -0.219 68.696 68.868 0.079 0.000 0.863 463 T HN 0.369 nan 8.240 nan 0.000 0.434 464 L N 0.423 121.738 121.223 0.153 0.000 2.418 464 L HA 0.006 4.343 4.340 -0.005 0.000 0.218 464 L C 2.680 179.682 176.870 0.220 0.000 1.125 464 L CA 0.838 55.731 54.840 0.089 0.000 0.835 464 L CB -0.601 41.413 42.059 -0.075 0.000 0.953 464 L HN 0.318 nan 8.230 nan 0.000 0.454 465 T N -0.940 113.825 114.554 0.350 0.000 2.937 465 T HA -0.071 4.276 4.350 -0.005 0.000 0.260 465 T C 1.562 176.395 174.700 0.222 0.000 1.051 465 T CA 1.022 63.336 62.100 0.355 0.000 1.141 465 T CB -0.226 68.792 68.868 0.249 0.000 0.879 465 T HN 0.393 nan 8.240 nan 0.000 0.459 466 N N 1.611 120.410 118.700 0.165 0.000 2.094 466 N HA -0.102 4.635 4.740 -0.005 0.000 0.191 466 N C 2.104 177.691 175.510 0.128 0.000 1.023 466 N CA 1.076 54.203 53.050 0.128 0.000 0.857 466 N CB -0.182 38.365 38.487 0.100 0.000 1.013 466 N HN 0.351 nan 8.380 nan 0.000 0.426 467 A N 0.292 123.184 122.820 0.120 0.000 2.015 467 A HA -0.102 4.215 4.320 -0.005 0.000 0.219 467 A C 2.310 179.979 177.584 0.141 0.000 1.163 467 A CA 0.860 52.959 52.037 0.103 0.000 0.646 467 A CB -0.680 18.361 19.000 0.067 0.000 0.806 467 A HN 0.464 nan 8.150 nan 0.000 0.448 468 C N -0.849 118.568 119.300 0.194 0.000 2.476 468 C HA 0.026 4.483 4.460 -0.005 0.000 0.278 468 C C 2.495 177.664 174.990 0.297 0.000 1.274 468 C CA 0.728 59.910 59.018 0.274 0.000 1.713 468 C CB -1.291 26.634 27.740 0.308 0.000 2.039 468 C HN 0.631 nan 8.230 nan 0.000 0.484 469 I N 1.779 122.481 120.570 0.219 0.000 2.226 469 I HA -0.216 3.951 4.170 -0.005 0.000 0.245 469 I C 2.788 179.028 176.117 0.205 0.000 1.100 469 I CA 1.602 63.016 61.300 0.190 0.000 1.374 469 I CB -0.548 37.535 38.000 0.139 0.000 1.057 469 I HN 0.288 nan 8.210 nan 0.000 0.413 470 A N 0.634 123.563 122.820 0.181 0.000 1.865 470 A HA -0.234 4.083 4.320 -0.005 0.000 0.217 470 A C 2.253 179.971 177.584 0.224 0.000 1.191 470 A CA 1.715 53.852 52.037 0.167 0.000 0.623 470 A CB -0.892 18.180 19.000 0.120 0.000 0.826 470 A HN 0.368 nan 8.150 nan 0.000 0.444 471 L N -0.255 121.121 121.223 0.255 0.000 2.056 471 L HA -0.083 4.254 4.340 -0.005 0.000 0.207 471 L C 2.650 179.909 176.870 0.647 0.000 1.078 471 L CA 2.459 57.502 54.840 0.339 0.000 0.749 471 L CB -0.782 41.319 42.059 0.071 0.000 0.901 471 L HN 0.377 nan 8.230 nan 0.000 0.433 472 S N -1.288 114.829 115.700 0.694 0.000 2.359 472 S HA -0.240 4.227 4.470 -0.005 0.000 0.224 472 S C 1.987 176.846 174.600 0.431 0.000 1.035 472 S CA 1.424 59.979 58.200 0.591 0.000 1.018 472 S CB -0.234 63.151 63.200 0.309 0.000 0.876 472 S HN 0.573 nan 8.310 nan 0.000 0.448 473 Q N 0.690 120.683 119.800 0.321 0.000 2.124 473 Q HA -0.004 4.333 4.340 -0.005 0.000 0.202 473 Q C 2.403 178.561 176.000 0.265 0.000 0.977 473 Q CA 1.109 57.056 55.803 0.241 0.000 0.850 473 Q CB -0.416 28.427 28.738 0.174 0.000 0.901 473 Q HN 0.592 nan 8.270 nan 0.000 0.429 474 R N -0.868 119.814 120.500 0.302 0.000 2.091 474 R HA -0.173 4.164 4.340 -0.005 0.000 0.238 474 R C 2.093 178.623 176.300 0.382 0.000 1.136 474 R CA 1.526 57.794 56.100 0.281 0.000 0.959 474 R CB -0.281 30.191 30.300 0.287 0.000 0.856 474 R HN 0.308 nan 8.270 nan 0.000 0.437 475 W N 0.725 122.251 121.300 0.376 0.000 2.407 475 W HA -0.022 4.635 4.660 -0.005 0.000 0.305 475 W C 2.041 178.730 176.519 0.283 0.000 1.196 475 W CA 0.653 58.144 57.345 0.244 0.000 1.311 475 W CB -0.308 29.224 29.460 0.119 0.000 1.135 475 W HN -0.028 nan 8.180 nan 0.000 0.514 476 I N 0.049 120.877 120.570 0.430 0.000 2.208 476 I HA -0.309 3.858 4.170 -0.005 0.000 0.245 476 I C 2.447 178.697 176.117 0.222 0.000 1.097 476 I CA 1.969 63.428 61.300 0.265 0.000 1.363 476 I CB -0.862 37.244 38.000 0.177 0.000 1.051 476 I HN 0.024 nan 8.210 nan 0.000 0.413 477 T N -1.314 113.369 114.554 0.215 0.000 3.100 477 T HA 0.334 4.681 4.350 -0.005 0.000 0.253 477 T C 0.822 175.626 174.700 0.175 0.000 1.118 477 T CA 0.054 62.250 62.100 0.160 0.000 1.058 477 T CB -0.306 68.632 68.868 0.116 0.000 0.953 477 T HN 0.214 nan 8.240 nan 0.000 0.515 478 A N 1.331 124.305 122.820 0.256 0.000 2.445 478 A HA 0.580 4.897 4.320 -0.005 0.000 0.242 478 A C 0.229 177.974 177.584 0.268 0.000 1.075 478 A CA -0.403 51.754 52.037 0.200 0.000 0.777 478 A CB 0.288 19.404 19.000 0.193 0.000 1.013 478 A HN 0.435 nan 8.150 nan 0.000 0.493 479 K N -0.139 120.335 120.400 0.123 0.000 2.288 479 K HA 0.338 4.655 4.320 -0.005 0.000 0.234 479 K C 1.200 177.834 176.600 0.057 0.000 1.037 479 K CA -0.199 56.170 56.287 0.137 0.000 0.914 479 K CB 0.607 33.150 32.500 0.072 0.000 1.197 479 K HN 0.785 nan 8.250 nan 0.000 0.471 480 E N 0.899 121.144 120.200 0.075 0.000 2.118 480 E HA -0.246 4.101 4.350 -0.005 0.000 0.195 480 E C 0.614 177.194 176.600 -0.033 0.000 0.992 480 E CA 1.903 58.316 56.400 0.022 0.000 0.804 480 E CB 0.029 29.754 29.700 0.041 0.000 0.741 480 E HN 0.640 nan 8.360 nan 0.000 0.458 481 D N 0.063 120.444 120.400 -0.031 0.000 2.392 481 D HA -0.158 4.479 4.640 -0.005 0.000 0.228 481 D C 0.717 176.956 176.300 -0.102 0.000 1.003 481 D CA 0.637 54.603 54.000 -0.056 0.000 0.917 481 D CB -0.157 40.617 40.800 -0.043 0.000 0.890 481 D HN 0.226 nan 8.370 nan 0.000 0.532 482 D N -0.078 120.246 120.400 -0.127 0.000 2.367 482 D HA 0.091 4.729 4.640 -0.005 0.000 0.207 482 D C 2.135 178.244 176.300 -0.319 0.000 1.034 482 D CA -0.090 53.771 54.000 -0.231 0.000 0.861 482 D CB 0.505 41.173 40.800 -0.221 0.000 0.943 482 D HN 0.281 nan 8.370 nan 0.000 0.515 483 L N 0.914 122.030 121.223 -0.178 0.000 2.141 483 L HA -0.142 4.195 4.340 -0.005 0.000 0.209 483 L C 2.183 179.004 176.870 -0.082 0.000 1.094 483 L CA 0.783 55.577 54.840 -0.077 0.000 0.763 483 L CB -0.415 41.596 42.059 -0.081 0.000 0.908 483 L HN -0.002 nan 8.230 nan 0.000 0.437 484 N N 0.106 118.726 118.700 -0.135 0.000 2.272 484 N HA -0.213 4.524 4.740 -0.005 0.000 0.185 484 N C 1.915 177.317 175.510 -0.180 0.000 1.014 484 N CA 1.454 54.430 53.050 -0.123 0.000 0.870 484 N CB 0.065 38.486 38.487 -0.110 0.000 0.975 484 N HN 0.329 nan 8.380 nan 0.000 0.433 485 S N -1.330 114.167 115.700 -0.339 0.000 2.461 485 S HA 0.042 4.509 4.470 -0.005 0.000 0.228 485 S C 0.363 174.693 174.600 -0.451 0.000 1.005 485 S CA -0.175 57.773 58.200 -0.420 0.000 0.942 485 S CB -0.530 62.352 63.200 -0.531 0.000 0.776 485 S HN 0.141 nan 8.310 nan 0.000 0.514 486 F N 3.222 123.005 119.950 -0.277 0.000 2.518 486 F HA 0.497 5.021 4.527 -0.005 0.000 0.359 486 F C 0.924 176.654 175.800 -0.116 0.000 1.118 486 F CA -0.518 57.336 58.000 -0.243 0.000 1.287 486 F CB 0.243 38.962 39.000 -0.468 0.000 1.132 486 F HN 0.227 nan 8.300 nan 0.000 0.587 487 N N 0.710 119.533 118.700 0.206 0.000 2.484 487 N HA 0.322 5.059 4.740 -0.005 0.000 0.269 487 N C 0.320 175.982 175.510 0.253 0.000 1.237 487 N CA 0.011 53.141 53.050 0.133 0.000 0.838 487 N CB 1.988 40.510 38.487 0.058 0.000 1.593 487 N HN 0.558 nan 8.380 nan 0.000 0.485 488 A N 1.230 124.156 122.820 0.176 0.000 2.009 488 A HA -0.235 4.082 4.320 -0.005 0.000 0.222 488 A C 1.927 179.579 177.584 0.115 0.000 1.175 488 A CA 2.985 55.130 52.037 0.181 0.000 0.651 488 A CB -1.263 17.785 19.000 0.081 0.000 0.815 488 A HN 0.874 nan 8.150 nan 0.000 0.459 489 T N -2.519 112.087 114.554 0.086 0.000 2.962 489 T HA -0.141 4.206 4.350 -0.005 0.000 0.270 489 T C 1.208 175.930 174.700 0.036 0.000 1.088 489 T CA 1.376 63.501 62.100 0.042 0.000 1.127 489 T CB -0.540 68.343 68.868 0.025 0.000 0.883 489 T HN 0.443 nan 8.240 nan 0.000 0.493 490 D N 1.924 122.380 120.400 0.093 0.000 2.203 490 D HA -0.076 4.561 4.640 -0.005 0.000 0.199 490 D C 1.699 177.946 176.300 -0.089 0.000 0.997 490 D CA 1.036 55.071 54.000 0.057 0.000 0.863 490 D CB -0.248 40.688 40.800 0.228 0.000 0.928 490 D HN 0.474 nan 8.370 nan 0.000 0.458 491 L N 0.116 121.251 121.223 -0.147 0.000 2.607 491 L HA 0.136 4.473 4.340 -0.005 0.000 0.228 491 L C 2.145 178.956 176.870 -0.098 0.000 1.123 491 L CA -0.077 54.642 54.840 -0.202 0.000 0.890 491 L CB -0.042 41.856 42.059 -0.268 0.000 1.103 491 L HN -0.080 nan 8.230 nan 0.000 0.468 492 K N 0.928 121.293 120.400 -0.058 0.000 2.057 492 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 492 K C 0.782 177.361 176.600 -0.035 0.000 1.049 492 K CA 1.546 57.812 56.287 -0.035 0.000 0.931 492 K CB 0.197 32.685 32.500 -0.019 0.000 0.714 492 K HN 0.283 nan 8.250 nan 0.000 0.440 493 D N 0.650 121.028 120.400 -0.036 0.000 2.388 493 D HA 0.093 4.730 4.640 -0.005 0.000 0.221 493 D C -0.287 175.991 176.300 -0.037 0.000 1.133 493 D CA 0.160 54.141 54.000 -0.031 0.000 0.831 493 D CB 0.395 41.183 40.800 -0.021 0.000 0.962 493 D HN 0.201 nan 8.370 nan 0.000 0.502 494 L N 1.430 122.626 121.223 -0.046 0.000 2.296 494 L HA 0.204 4.541 4.340 -0.005 0.000 0.286 494 L C 1.049 177.896 176.870 -0.037 0.000 1.023 494 L CA -0.612 54.202 54.840 -0.042 0.000 0.812 494 L CB 1.768 43.795 42.059 -0.054 0.000 1.223 494 L HN -0.088 nan 8.230 nan 0.000 0.421 495 S N 0.768 116.449 115.700 -0.032 0.000 2.617 495 S HA 0.057 4.524 4.470 -0.005 0.000 0.259 495 S C 1.289 175.879 174.600 -0.017 0.000 1.301 495 S CA -0.084 58.104 58.200 -0.020 0.000 0.984 495 S CB 1.218 64.425 63.200 0.012 0.000 0.954 495 S HN 0.730 nan 8.310 nan 0.000 0.572 496 S N 0.123 115.777 115.700 -0.075 0.000 2.399 496 S HA -0.177 4.290 4.470 -0.005 0.000 0.231 496 S C 1.458 175.991 174.600 -0.112 0.000 1.022 496 S CA 1.384 59.503 58.200 -0.134 0.000 0.983 496 S CB -1.143 61.923 63.200 -0.224 0.000 0.803 496 S HN 0.874 nan 8.310 nan 0.000 0.480 497 H N 1.711 120.820 119.070 0.065 0.000 2.357 497 H HA 0.060 4.612 4.556 -0.005 0.000 0.301 497 H C 2.502 177.996 175.328 0.277 0.000 1.082 497 H CA 1.804 57.973 56.048 0.202 0.000 1.342 497 H CB -0.307 29.630 29.762 0.291 0.000 1.389 497 H HN 0.491 nan 8.280 nan 0.000 0.511 498 Q N -0.201 119.743 119.800 0.240 0.000 2.167 498 Q HA -0.098 4.239 4.340 -0.005 0.000 0.202 498 Q C 2.016 178.147 176.000 0.217 0.000 0.970 498 Q CA 0.819 56.764 55.803 0.237 0.000 0.855 498 Q CB -0.024 28.753 28.738 0.066 0.000 0.911 498 Q HN 0.301 nan 8.270 nan 0.000 0.438 499 L N 1.015 122.310 121.223 0.120 0.000 2.056 499 L HA -0.189 4.148 4.340 -0.005 0.000 0.207 499 L C 1.999 178.926 176.870 0.096 0.000 1.078 499 L CA 1.534 56.430 54.840 0.093 0.000 0.749 499 L CB -0.434 41.618 42.059 -0.010 0.000 0.901 499 L HN 0.195 nan 8.230 nan 0.000 0.433 500 N N -0.553 118.189 118.700 0.070 0.000 2.069 500 N HA -0.263 4.474 4.740 -0.005 0.000 0.191 500 N C 1.871 177.425 175.510 0.073 0.000 1.031 500 N CA 1.540 54.618 53.050 0.047 0.000 0.852 500 N CB -0.048 38.485 38.487 0.078 0.000 1.018 500 N HN 0.314 nan 8.380 nan 0.000 0.423 501 E N -0.357 119.951 120.200 0.180 0.000 2.072 501 E HA -0.141 4.206 4.350 -0.005 0.000 0.191 501 E C 1.760 178.440 176.600 0.134 0.000 0.985 501 E CA 0.817 57.301 56.400 0.140 0.000 0.801 501 E CB -0.725 29.124 29.700 0.248 0.000 0.750 501 E HN 0.447 nan 8.360 nan 0.000 0.452 502 F N 0.778 120.768 119.950 0.067 0.000 2.087 502 F HA -0.214 4.311 4.527 -0.004 0.000 0.299 502 F C 1.778 177.578 175.800 -0.000 0.000 1.100 502 F CA 1.757 59.785 58.000 0.046 0.000 1.226 502 F CB -0.490 38.533 39.000 0.039 0.000 0.983 502 F HN 0.097 nan 8.300 nan 0.000 0.479 503 L N -0.274 120.745 121.223 -0.340 0.000 2.109 503 L HA -0.083 4.254 4.340 -0.005 0.000 0.207 503 L C 2.811 179.498 176.870 -0.305 0.000 1.086 503 L CA 0.955 55.507 54.840 -0.481 0.000 0.760 503 L CB -1.053 40.809 42.059 -0.327 0.000 0.910 503 L HN 0.282 nan 8.230 nan 0.000 0.437 504 A N -0.655 122.061 122.820 -0.174 0.000 1.877 504 A HA -0.228 4.089 4.320 -0.005 0.000 0.216 504 A C 2.251 179.760 177.584 -0.125 0.000 1.186 504 A CA 1.329 53.291 52.037 -0.124 0.000 0.620 504 A CB -0.409 18.547 19.000 -0.073 0.000 0.822 504 A HN 0.365 nan 8.150 nan 0.000 0.443 505 Q N -0.520 119.216 119.800 -0.107 0.000 2.061 505 Q HA -0.146 4.191 4.340 -0.005 0.000 0.204 505 Q C 2.254 178.190 176.000 -0.107 0.000 0.984 505 Q CA 2.207 57.969 55.803 -0.069 0.000 0.846 505 Q CB -1.007 27.733 28.738 0.004 0.000 0.902 505 Q HN 0.688 nan 8.270 nan 0.000 0.421 506 T N 1.897 116.320 114.554 -0.218 0.000 2.777 506 T HA -0.109 4.239 4.350 -0.005 0.000 0.266 506 T C 1.891 176.484 174.700 -0.179 0.000 1.040 506 T CA 0.833 62.798 62.100 -0.225 0.000 1.141 506 T CB -0.318 68.271 68.868 -0.465 0.000 0.868 506 T HN 0.103 nan 8.240 nan 0.000 0.444 507 L N 1.482 122.582 121.223 -0.205 0.000 2.127 507 L HA -0.095 4.242 4.340 -0.005 0.000 0.211 507 L C 2.308 179.097 176.870 -0.136 0.000 1.089 507 L CA 1.698 56.430 54.840 -0.180 0.000 0.757 507 L CB -0.726 41.208 42.059 -0.208 0.000 0.899 507 L HN 0.263 nan 8.230 nan 0.000 0.434 508 Q N -0.948 118.786 119.800 -0.110 0.000 2.364 508 Q HA -0.163 4.174 4.340 -0.005 0.000 0.209 508 Q C 1.326 177.288 176.000 -0.064 0.000 0.977 508 Q CA 1.060 56.816 55.803 -0.078 0.000 0.885 508 Q CB 0.060 28.765 28.738 -0.055 0.000 0.941 508 Q HN 0.382 nan 8.270 nan 0.000 0.464 509 R N -0.643 119.817 120.500 -0.067 0.000 2.472 509 R HA 0.266 4.603 4.340 -0.005 0.000 0.279 509 R C -0.321 175.938 176.300 -0.068 0.000 0.953 509 R CA -0.001 56.069 56.100 -0.050 0.000 1.088 509 R CB 0.675 30.962 30.300 -0.023 0.000 1.197 509 R HN 0.045 nan 8.270 nan 0.000 0.536 510 A N 2.326 125.089 122.820 -0.094 0.000 2.445 510 A HA 0.363 4.680 4.320 -0.005 0.000 0.242 510 A C -1.873 175.648 177.584 -0.105 0.000 1.075 510 A CA -0.913 51.056 52.037 -0.114 0.000 0.777 510 A CB -0.266 18.647 19.000 -0.145 0.000 1.013 510 A HN 0.029 nan 8.150 nan 0.000 0.493 511 P HA 0.441 nan 4.420 nan 0.000 0.278 511 P C -0.892 176.334 177.300 -0.123 0.000 1.238 511 P CA -0.335 62.684 63.100 -0.135 0.000 0.794 511 P CB 0.692 32.306 31.700 -0.144 0.000 0.955 512 L N 3.899 125.042 121.223 -0.134 0.000 2.387 512 L HA 0.500 4.837 4.340 -0.005 0.000 0.266 512 L C -2.054 174.701 176.870 -0.191 0.000 1.059 512 L CA -2.048 52.702 54.840 -0.150 0.000 0.801 512 L CB -0.035 41.968 42.059 -0.094 0.000 1.223 512 L HN 0.294 nan 8.230 nan 0.000 0.456 513 P HA -0.007 nan 4.420 nan 0.000 0.267 513 P C 0.504 177.721 177.300 -0.138 0.000 1.200 513 P CA -0.300 62.664 63.100 -0.226 0.000 0.772 513 P CB 0.482 31.987 31.700 -0.324 0.000 0.855 514 L N 3.670 124.817 121.223 -0.127 0.000 2.079 514 L HA -0.086 4.251 4.340 -0.005 0.000 0.210 514 L C 2.158 178.910 176.870 -0.196 0.000 1.081 514 L CA 2.460 57.187 54.840 -0.188 0.000 0.752 514 L CB -1.578 40.381 42.059 -0.166 0.000 0.896 514 L HN 0.550 nan 8.230 nan 0.000 0.433 515 G N -2.447 106.321 108.800 -0.053 0.000 2.443 515 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.219 515 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.219 515 G C 1.257 176.214 174.900 0.094 0.000 1.131 515 G CA 0.859 45.957 45.100 -0.003 0.000 0.775 515 G HN 0.514 nan 8.290 nan 0.000 0.547 516 H N 0.370 119.433 119.070 -0.012 0.000 2.326 516 H HA 0.047 4.600 4.556 -0.005 0.000 0.301 516 H C 2.639 177.956 175.328 -0.019 0.000 1.081 516 H CA 0.669 56.796 56.048 0.131 0.000 1.334 516 H CB -0.108 29.769 29.762 0.192 0.000 1.385 516 H HN 0.186 nan 8.280 nan 0.000 0.504 517 I N 1.077 121.638 120.570 -0.016 0.000 2.179 517 I HA -0.231 3.936 4.170 -0.005 0.000 0.242 517 I C 2.031 177.974 176.117 -0.289 0.000 1.088 517 I CA 1.301 62.519 61.300 -0.138 0.000 1.357 517 I CB -0.937 36.932 38.000 -0.218 0.000 1.051 517 I HN 0.228 nan 8.210 nan 0.000 0.409 518 K N 0.198 120.248 120.400 -0.583 0.000 2.074 518 K HA -0.247 4.070 4.320 -0.005 0.000 0.209 518 K C 2.247 178.726 176.600 -0.202 0.000 1.048 518 K CA 1.603 57.514 56.287 -0.627 0.000 0.926 518 K CB -0.219 31.952 32.500 -0.550 0.000 0.713 518 K HN 0.048 nan 8.250 nan 0.000 0.444 519 R N 1.358 121.803 120.500 -0.092 0.000 2.081 519 R HA -0.049 4.288 4.340 -0.005 0.000 0.235 519 R C 2.110 178.373 176.300 -0.062 0.000 1.131 519 R CA 1.523 57.625 56.100 0.004 0.000 0.960 519 R CB -0.407 29.972 30.300 0.132 0.000 0.856 519 R HN 0.195 nan 8.270 nan 0.000 0.436 520 M N -0.041 119.435 119.600 -0.207 0.000 2.108 520 M HA -0.232 4.245 4.480 -0.005 0.000 0.261 520 M C 2.064 178.089 176.300 -0.457 0.000 1.066 520 M CA 2.156 57.099 55.300 -0.595 0.000 1.107 520 M CB -0.116 32.072 32.600 -0.686 0.000 1.356 520 M HN 0.236 nan 8.290 nan 0.000 0.406 521 Q N 0.681 120.429 119.800 -0.087 0.000 2.079 521 Q HA -0.228 4.109 4.340 -0.005 0.000 0.200 521 Q C 1.681 177.651 176.000 -0.051 0.000 0.974 521 Q CA 2.357 58.180 55.803 0.033 0.000 0.840 521 Q CB -0.410 28.665 28.738 0.560 0.000 0.898 521 Q HN 0.660 nan 8.270 nan 0.000 0.430 522 E N -0.776 119.405 120.200 -0.031 0.000 2.070 522 E HA -0.197 4.150 4.350 -0.005 0.000 0.197 522 E C 1.748 178.286 176.600 -0.103 0.000 1.004 522 E CA 2.245 58.622 56.400 -0.038 0.000 0.805 522 E CB -0.027 29.661 29.700 -0.020 0.000 0.744 522 E HN 0.404 nan 8.360 nan 0.000 0.451 523 V N -1.936 117.848 119.914 -0.218 0.000 2.725 523 V HA -0.039 4.078 4.120 -0.005 0.000 0.247 523 V C 1.539 177.523 176.094 -0.183 0.000 1.058 523 V CA 0.899 63.058 62.300 -0.235 0.000 1.080 523 V CB -0.535 31.115 31.823 -0.289 0.000 0.713 523 V HN 0.211 nan 8.190 nan 0.000 0.465 524 Y N 0.364 120.441 120.300 -0.372 0.000 2.462 524 Y HA 0.383 4.930 4.550 -0.005 0.000 0.253 524 Y C 1.381 176.925 175.900 -0.594 0.000 1.095 524 Y CA -0.736 56.983 58.100 -0.634 0.000 1.283 524 Y CB -1.007 36.646 38.460 -1.345 0.000 1.138 524 Y HN 0.457 nan 8.280 nan 0.000 0.522 525 N N 0.228 118.746 118.700 -0.304 0.000 2.725 525 N HA -0.248 4.489 4.740 -0.005 0.000 0.251 525 N C 0.001 175.419 175.510 -0.154 0.000 1.031 525 N CA -0.095 52.860 53.050 -0.159 0.000 0.720 525 N CB -0.906 37.547 38.487 -0.057 0.000 0.930 525 N HN 0.075 nan 8.380 nan 0.000 0.543 526 F N 0.483 120.183 119.950 -0.417 0.000 2.333 526 F HA -0.075 4.450 4.527 -0.005 0.000 0.300 526 F C 2.232 177.797 175.800 -0.392 0.000 1.083 526 F CA 0.752 58.316 58.000 -0.727 0.000 1.395 526 F CB -0.476 37.407 39.000 -1.862 0.000 1.056 526 F HN 0.276 nan 8.300 nan 0.000 0.529 527 N N 0.181 118.955 118.700 0.122 0.000 2.348 527 N HA -0.114 4.623 4.740 -0.005 0.000 0.185 527 N C 1.881 177.468 175.510 0.128 0.000 1.019 527 N CA 1.101 54.313 53.050 0.269 0.000 0.880 527 N CB -0.369 38.266 38.487 0.245 0.000 0.965 527 N HN 0.249 nan 8.380 nan 0.000 0.437 528 A N -0.082 122.781 122.820 0.071 0.000 2.218 528 A HA 0.186 4.503 4.320 -0.005 0.000 0.209 528 A C 0.879 178.486 177.584 0.038 0.000 1.168 528 A CA -0.156 51.908 52.037 0.045 0.000 0.804 528 A CB -0.007 19.009 19.000 0.027 0.000 0.834 528 A HN 0.127 nan 8.150 nan 0.000 0.482 529 I N 1.163 121.759 120.570 0.044 0.000 2.416 529 I HA 0.079 4.247 4.170 -0.005 0.000 0.288 529 I C 0.273 176.399 176.117 0.015 0.000 1.051 529 I CA -0.378 60.935 61.300 0.021 0.000 1.375 529 I CB 0.924 38.924 38.000 0.001 0.000 1.407 529 I HN 0.181 nan 8.210 nan 0.000 0.516 530 N N 3.836 122.538 118.700 0.003 0.000 2.220 530 N HA -0.018 4.719 4.740 -0.005 0.000 0.195 530 N C 0.444 175.948 175.510 -0.011 0.000 1.123 530 N CA 0.082 53.131 53.050 -0.001 0.000 0.874 530 N CB 0.046 38.535 38.487 0.002 0.000 0.995 530 N HN 0.545 nan 8.380 nan 0.000 0.498 531 N N 2.096 120.785 118.700 -0.018 0.000 2.374 531 N HA -0.079 4.658 4.740 -0.005 0.000 0.269 531 N C 1.220 176.703 175.510 -0.046 0.000 1.310 531 N CA 0.240 53.277 53.050 -0.021 0.000 0.877 531 N CB 0.762 39.227 38.487 -0.037 0.000 1.096 531 N HN 0.162 nan 8.380 nan 0.000 0.484 532 S N 3.715 119.390 115.700 -0.042 0.000 2.368 532 S HA -0.125 4.342 4.470 -0.005 0.000 0.225 532 S C 1.291 175.687 174.600 -0.341 0.000 1.030 532 S CA 0.695 58.783 58.200 -0.186 0.000 0.999 532 S CB -0.059 63.116 63.200 -0.041 0.000 0.844 532 S HN 0.618 nan 8.310 nan 0.000 0.459 533 E N 1.494 121.657 120.200 -0.062 0.000 2.051 533 E HA -0.023 4.324 4.350 -0.005 0.000 0.192 533 E C 2.193 178.802 176.600 0.015 0.000 0.991 533 E CA 1.206 57.637 56.400 0.051 0.000 0.799 533 E CB -0.451 29.345 29.700 0.160 0.000 0.748 533 E HN 0.606 nan 8.360 nan 0.000 0.449 534 I N 0.696 121.243 120.570 -0.038 0.000 2.179 534 I HA -0.259 3.908 4.170 -0.005 0.000 0.242 534 I C 2.846 178.923 176.117 -0.067 0.000 1.088 534 I CA 1.053 62.299 61.300 -0.089 0.000 1.357 534 I CB -0.229 37.686 38.000 -0.141 0.000 1.051 534 I HN 0.011 nan 8.210 nan 0.000 0.409 535 R N 0.571 121.041 120.500 -0.049 0.000 2.075 535 R HA -0.224 4.113 4.340 -0.005 0.000 0.232 535 R C 2.434 178.734 176.300 -0.001 0.000 1.126 535 R CA 1.576 57.692 56.100 0.025 0.000 0.963 535 R CB -0.388 29.904 30.300 -0.013 0.000 0.858 535 R HN 0.239 nan 8.270 nan 0.000 0.435 536 F N 1.524 121.290 119.950 -0.307 0.000 2.043 536 F HA -0.244 4.280 4.527 -0.006 0.000 0.297 536 F C 2.083 177.783 175.800 -0.166 0.000 1.121 536 F CA 1.912 59.710 58.000 -0.337 0.000 1.199 536 F CB -0.327 38.312 39.000 -0.601 0.000 0.968 536 F HN -0.081 nan 8.300 nan 0.000 0.478 537 R N -0.419 119.876 120.500 -0.342 0.000 2.092 537 R HA -0.219 4.118 4.340 -0.005 0.000 0.231 537 R C 2.414 178.559 176.300 -0.258 0.000 1.119 537 R CA 1.594 57.431 56.100 -0.440 0.000 0.970 537 R CB -1.172 28.990 30.300 -0.230 0.000 0.864 537 R HN 0.676 nan 8.270 nan 0.000 0.440 538 W N 1.642 122.751 121.300 -0.320 0.000 2.335 538 W HA -0.222 4.435 4.660 -0.005 0.000 0.311 538 W C 1.317 177.741 176.519 -0.159 0.000 1.213 538 W CA 1.280 58.486 57.345 -0.232 0.000 1.274 538 W CB -0.156 29.182 29.460 -0.203 0.000 1.148 538 W HN 0.090 nan 8.180 nan 0.000 0.498 539 L N 0.471 121.448 121.223 -0.409 0.000 2.109 539 L HA -0.164 4.173 4.340 -0.005 0.000 0.207 539 L C 2.890 179.505 176.870 -0.425 0.000 1.086 539 L CA 1.106 55.645 54.840 -0.501 0.000 0.760 539 L CB -0.829 41.057 42.059 -0.288 0.000 0.910 539 L HN -0.076 nan 8.230 nan 0.000 0.437 540 R N -0.157 120.091 120.500 -0.421 0.000 2.083 540 R HA -0.209 4.128 4.340 -0.005 0.000 0.237 540 R C 2.236 178.331 176.300 -0.341 0.000 1.137 540 R CA 1.436 57.302 56.100 -0.390 0.000 0.951 540 R CB -0.630 29.354 30.300 -0.527 0.000 0.851 540 R HN 0.182 nan 8.270 nan 0.000 0.434 541 L N 0.823 121.836 121.223 -0.350 0.000 2.042 541 L HA -0.222 4.115 4.340 -0.005 0.000 0.210 541 L C 2.210 178.882 176.870 -0.331 0.000 1.076 541 L CA 1.709 56.372 54.840 -0.295 0.000 0.749 541 L CB -0.608 41.322 42.059 -0.217 0.000 0.893 541 L HN 0.203 nan 8.230 nan 0.000 0.432 542 C N -0.512 118.505 119.300 -0.473 0.000 2.432 542 C HA -0.150 4.307 4.460 -0.005 0.000 0.277 542 C C 2.697 177.541 174.990 -0.244 0.000 1.249 542 C CA 0.660 59.456 59.018 -0.370 0.000 1.725 542 C CB -0.941 26.484 27.740 -0.525 0.000 2.028 542 C HN 0.572 nan 8.230 nan 0.000 0.477 543 I N 0.678 121.085 120.570 -0.272 0.000 2.252 543 I HA -0.164 4.003 4.170 -0.005 0.000 0.245 543 I C 2.533 178.420 176.117 -0.383 0.000 1.102 543 I CA 1.604 62.759 61.300 -0.242 0.000 1.385 543 I CB -1.591 36.332 38.000 -0.128 0.000 1.064 543 I HN 0.518 nan 8.210 nan 0.000 0.414 544 Q N 0.000 119.623 119.800 -0.296 0.000 2.224 544 Q HA -0.069 4.268 4.340 -0.005 0.000 0.203 544 Q C 1.864 177.680 176.000 -0.308 0.000 0.970 544 Q CA 1.179 56.816 55.803 -0.276 0.000 0.865 544 Q CB -0.025 28.587 28.738 -0.209 0.000 0.922 544 Q HN 0.351 nan 8.270 nan 0.000 0.445 545 S N 0.258 115.779 115.700 -0.299 0.000 2.605 545 S HA 0.082 4.549 4.470 -0.005 0.000 0.217 545 S C -0.191 174.227 174.600 -0.303 0.000 0.958 545 S CA -0.015 58.031 58.200 -0.257 0.000 0.919 545 S CB 0.177 63.257 63.200 -0.200 0.000 0.780 545 S HN 0.284 nan 8.310 nan 0.000 0.507 546 K N -0.101 119.969 120.400 -0.550 0.000 3.167 546 K HA -0.167 4.150 4.320 -0.005 0.000 0.272 546 K C -0.918 175.559 176.600 -0.206 0.000 1.137 546 K CA 0.402 56.166 56.287 -0.871 0.000 0.800 546 K CB -1.608 30.570 32.500 -0.537 0.000 1.253 546 K HN 0.455 nan 8.250 nan 0.000 0.497 547 W N 2.938 124.074 121.300 -0.273 0.000 2.367 547 W HA 0.192 4.849 4.660 -0.005 0.000 0.329 547 W C 0.952 177.529 176.519 0.097 0.000 1.066 547 W CA -0.822 56.485 57.345 -0.064 0.000 1.435 547 W CB -0.010 29.372 29.460 -0.130 0.000 1.296 547 W HN 0.137 nan 8.180 nan 0.000 0.401 548 E N 1.880 122.319 120.200 0.399 0.000 2.160 548 E HA -0.269 4.078 4.350 -0.005 0.000 0.195 548 E C 1.128 177.673 176.600 -0.092 0.000 0.991 548 E CA 1.832 58.356 56.400 0.208 0.000 0.810 548 E CB 0.259 30.060 29.700 0.168 0.000 0.742 548 E HN 0.392 nan 8.360 nan 0.000 0.466 549 D N 0.291 120.460 120.400 -0.385 0.000 2.182 549 D HA -0.143 4.494 4.640 -0.005 0.000 0.201 549 D C 1.629 177.576 176.300 -0.590 0.000 0.986 549 D CA 1.262 54.904 54.000 -0.597 0.000 0.847 549 D CB -0.155 40.038 40.800 -1.012 0.000 0.942 549 D HN 0.204 nan 8.370 nan 0.000 0.467 550 A N -0.188 122.253 122.820 -0.632 0.000 2.206 550 A HA 0.035 4.352 4.320 -0.005 0.000 0.211 550 A C 2.108 179.550 177.584 -0.236 0.000 1.158 550 A CA 0.093 51.864 52.037 -0.444 0.000 0.761 550 A CB -0.476 18.275 19.000 -0.415 0.000 0.801 550 A HN 0.170 nan 8.150 nan 0.000 0.473 551 I N 0.862 121.341 120.570 -0.151 0.000 2.127 551 I HA -0.182 3.985 4.170 -0.005 0.000 0.241 551 I C -0.287 175.759 176.117 -0.118 0.000 1.075 551 I CA 1.633 62.880 61.300 -0.089 0.000 1.334 551 I CB -0.993 36.968 38.000 -0.065 0.000 1.040 551 I HN 0.237 nan 8.210 nan 0.000 0.405 552 P HA -0.155 nan 4.420 nan 0.000 0.217 552 P C 1.929 179.161 177.300 -0.113 0.000 1.150 552 P CA 1.611 64.647 63.100 -0.106 0.000 0.832 552 P CB -0.088 31.555 31.700 -0.094 0.000 0.787 553 L N -0.447 120.696 121.223 -0.134 0.000 2.017 553 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 553 L C 2.816 179.609 176.870 -0.128 0.000 1.073 553 L CA 1.757 56.526 54.840 -0.120 0.000 0.745 553 L CB -1.526 40.456 42.059 -0.129 0.000 0.894 553 L HN -0.060 nan 8.230 nan 0.000 0.432 554 A N 0.345 123.072 122.820 -0.155 0.000 1.902 554 A HA -0.160 4.158 4.320 -0.005 0.000 0.217 554 A C 2.294 179.755 177.584 -0.205 0.000 1.181 554 A CA 1.468 53.405 52.037 -0.166 0.000 0.623 554 A CB -0.731 18.171 19.000 -0.162 0.000 0.818 554 A HN 0.347 nan 8.150 nan 0.000 0.443 555 L N -0.731 120.373 121.223 -0.199 0.000 2.046 555 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 555 L C 2.653 179.392 176.870 -0.219 0.000 1.077 555 L CA 1.911 56.604 54.840 -0.246 0.000 0.747 555 L CB -0.406 41.556 42.059 -0.161 0.000 0.896 555 L HN 0.460 nan 8.230 nan 0.000 0.432 556 K N 0.269 120.583 120.400 -0.144 0.000 2.009 556 K HA -0.256 4.061 4.320 -0.005 0.000 0.210 556 K C 2.259 178.797 176.600 -0.103 0.000 1.049 556 K CA 1.862 58.088 56.287 -0.103 0.000 0.929 556 K CB -0.139 32.319 32.500 -0.069 0.000 0.714 556 K HN 0.139 nan 8.250 nan 0.000 0.440 557 M N 0.212 119.750 119.600 -0.103 0.000 2.117 557 M HA -0.162 4.315 4.480 -0.005 0.000 0.262 557 M C 1.950 178.198 176.300 -0.087 0.000 1.065 557 M CA 1.844 57.097 55.300 -0.078 0.000 1.114 557 M CB -0.094 32.462 32.600 -0.073 0.000 1.361 557 M HN 0.275 nan 8.290 nan 0.000 0.408 558 A N -0.583 122.125 122.820 -0.186 0.000 2.019 558 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 558 A C 2.057 179.549 177.584 -0.153 0.000 1.164 558 A CA 2.078 53.961 52.037 -0.256 0.000 0.644 558 A CB -0.942 17.639 19.000 -0.698 0.000 0.805 558 A HN 0.704 nan 8.150 nan 0.000 0.449 559 T N -4.107 110.344 114.554 -0.172 0.000 3.000 559 T HA 0.163 4.510 4.350 -0.005 0.000 0.248 559 T C 1.391 176.064 174.700 -0.045 0.000 1.034 559 T CA 0.674 62.689 62.100 -0.141 0.000 1.060 559 T CB -0.079 68.537 68.868 -0.420 0.000 0.983 559 T HN 0.475 nan 8.240 nan 0.000 0.482 560 E N 1.210 121.391 120.200 -0.032 0.000 2.427 560 E HA 0.040 4.387 4.350 -0.005 0.000 0.196 560 E C 0.569 177.191 176.600 0.036 0.000 1.028 560 E CA 0.471 56.879 56.400 0.014 0.000 0.864 560 E CB 0.120 29.823 29.700 0.005 0.000 0.813 560 E HN 0.741 nan 8.360 nan 0.000 0.514 561 Q N -2.117 117.708 119.800 0.042 0.000 2.605 561 Q HA 0.544 4.881 4.340 -0.005 0.000 0.296 561 Q C 0.153 176.194 176.000 0.068 0.000 1.056 561 Q CA -0.824 55.018 55.803 0.066 0.000 0.778 561 Q CB 1.097 29.889 28.738 0.091 0.000 1.497 561 Q HN -0.065 nan 8.270 nan 0.000 0.443 562 G N -0.362 108.468 108.800 0.049 0.000 4.165 562 G HA2 0.112 4.069 3.960 -0.005 0.000 0.287 562 G HA3 0.112 4.069 3.960 -0.005 0.000 0.287 562 G C -0.586 174.256 174.900 -0.096 0.000 1.019 562 G CA -0.559 44.550 45.100 0.016 0.000 0.806 562 G HN 0.446 nan 8.290 nan 0.000 0.447 563 R N 0.965 121.405 120.500 -0.101 0.000 2.473 563 R HA 0.196 4.533 4.340 -0.005 0.000 0.315 563 R C 1.517 177.629 176.300 -0.314 0.000 0.972 563 R CA -0.162 55.779 56.100 -0.266 0.000 1.047 563 R CB 0.198 30.306 30.300 -0.320 0.000 0.932 563 R HN 0.186 nan 8.270 nan 0.000 0.411 564 M N 3.560 122.928 119.600 -0.386 0.000 2.159 564 M HA -0.240 4.237 4.480 -0.005 0.000 0.263 564 M C 2.054 178.215 176.300 -0.232 0.000 1.063 564 M CA 1.758 56.889 55.300 -0.282 0.000 1.110 564 M CB -0.226 32.167 32.600 -0.345 0.000 1.374 564 M HN 0.642 nan 8.290 nan 0.000 0.411 565 K N 0.123 120.308 120.400 -0.360 0.000 2.144 565 K HA -0.227 4.090 4.320 -0.005 0.000 0.209 565 K C 1.401 177.681 176.600 -0.534 0.000 1.047 565 K CA 1.835 57.839 56.287 -0.472 0.000 0.927 565 K CB 0.013 32.046 32.500 -0.778 0.000 0.716 565 K HN 0.189 nan 8.250 nan 0.000 0.454 566 F N -0.565 119.093 119.950 -0.487 0.000 2.315 566 F HA 0.078 4.602 4.527 -0.005 0.000 0.284 566 F C 2.559 178.305 175.800 -0.091 0.000 1.049 566 F CA 0.589 58.261 58.000 -0.547 0.000 1.323 566 F CB -1.089 37.668 39.000 -0.405 0.000 1.113 566 F HN -0.104 nan 8.300 nan 0.000 0.544 567 T N 0.942 115.573 114.554 0.128 0.000 2.684 567 T HA -0.177 4.170 4.350 -0.005 0.000 0.267 567 T C 2.156 176.990 174.700 0.224 0.000 1.036 567 T CA 1.639 63.831 62.100 0.153 0.000 1.148 567 T CB -0.223 68.729 68.868 0.140 0.000 0.863 567 T HN 0.117 nan 8.240 nan 0.000 0.436 568 R N 0.708 121.288 120.500 0.135 0.000 2.070 568 R HA -0.075 4.262 4.340 -0.005 0.000 0.232 568 R C -0.448 175.945 176.300 0.154 0.000 1.138 568 R CA 1.628 57.803 56.100 0.124 0.000 0.936 568 R CB -1.381 28.941 30.300 0.036 0.000 0.839 568 R HN 0.362 nan 8.270 nan 0.000 0.429 569 P HA -0.073 nan 4.420 nan 0.000 0.221 569 P C 1.096 178.493 177.300 0.163 0.000 1.150 569 P CA 1.022 64.234 63.100 0.187 0.000 0.800 569 P CB 0.024 31.913 31.700 0.315 0.000 0.787 570 L N -2.350 118.996 121.223 0.204 0.000 1.994 570 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 570 L C 2.320 179.182 176.870 -0.013 0.000 1.071 570 L CA 1.552 56.421 54.840 0.048 0.000 0.745 570 L CB -1.025 41.028 42.059 -0.010 0.000 0.892 570 L HN -0.089 nan 8.230 nan 0.000 0.431 571 F N 0.535 120.490 119.950 0.009 0.000 2.095 571 F HA -0.256 4.268 4.527 -0.004 0.000 0.298 571 F C 2.635 178.413 175.800 -0.036 0.000 1.104 571 F CA 1.553 59.534 58.000 -0.032 0.000 1.232 571 F CB -0.440 38.519 39.000 -0.069 0.000 0.987 571 F HN -0.071 nan 8.300 nan 0.000 0.475 572 K N -0.036 120.463 120.400 0.164 0.000 2.032 572 K HA -0.214 4.103 4.320 -0.005 0.000 0.209 572 K C 1.776 178.414 176.600 0.064 0.000 1.048 572 K CA 1.896 58.231 56.287 0.080 0.000 0.927 572 K CB -0.391 32.134 32.500 0.042 0.000 0.712 572 K HN 0.158 nan 8.250 nan 0.000 0.441 573 D N 0.800 121.224 120.400 0.041 0.000 2.123 573 D HA -0.151 4.486 4.640 -0.005 0.000 0.196 573 D C 1.892 178.235 176.300 0.073 0.000 0.992 573 D CA 1.013 55.025 54.000 0.019 0.000 0.833 573 D CB -0.182 40.593 40.800 -0.041 0.000 0.954 573 D HN 0.126 nan 8.370 nan 0.000 0.455 574 L N 0.272 121.535 121.223 0.066 0.000 2.141 574 L HA -0.081 4.256 4.340 -0.005 0.000 0.209 574 L C 2.374 179.312 176.870 0.113 0.000 1.094 574 L CA 0.924 55.817 54.840 0.088 0.000 0.763 574 L CB -0.260 41.799 42.059 0.000 0.000 0.908 574 L HN -0.018 nan 8.230 nan 0.000 0.437 575 A N -0.188 122.695 122.820 0.106 0.000 1.968 575 A HA -0.032 4.285 4.320 -0.005 0.000 0.217 575 A C 2.429 180.166 177.584 0.257 0.000 1.169 575 A CA 1.347 53.453 52.037 0.115 0.000 0.638 575 A CB -0.503 18.531 19.000 0.056 0.000 0.812 575 A HN 0.357 nan 8.150 nan 0.000 0.446 576 A N -1.570 121.358 122.820 0.180 0.000 2.119 576 A HA 0.237 4.554 4.320 -0.005 0.000 0.216 576 A C 0.649 178.365 177.584 0.221 0.000 1.152 576 A CA 0.233 52.366 52.037 0.161 0.000 0.708 576 A CB -0.328 18.722 19.000 0.084 0.000 0.805 576 A HN 0.467 nan 8.150 nan 0.000 0.460 577 F N 2.333 122.311 119.950 0.048 0.000 2.390 577 F HA 0.331 4.855 4.527 -0.006 0.000 0.361 577 F C 0.822 176.657 175.800 0.057 0.000 1.124 577 F CA -2.012 56.005 58.000 0.028 0.000 1.149 577 F CB 0.624 39.625 39.000 0.002 0.000 1.160 577 F HN 0.307 nan 8.300 nan 0.000 0.501 578 D N 3.569 124.090 120.400 0.200 0.000 2.190 578 D HA -0.236 4.401 4.640 -0.005 0.000 0.200 578 D C 1.304 177.487 176.300 -0.196 0.000 0.992 578 D CA 1.369 55.368 54.000 -0.001 0.000 0.854 578 D CB -0.115 40.693 40.800 0.013 0.000 0.936 578 D HN 0.310 nan 8.370 nan 0.000 0.462 579 K N 0.124 120.163 120.400 -0.602 0.000 2.211 579 K HA 0.012 4.329 4.320 -0.005 0.000 0.203 579 K C 2.085 178.394 176.600 -0.484 0.000 1.050 579 K CA 1.267 57.168 56.287 -0.643 0.000 0.945 579 K CB -0.267 31.636 32.500 -0.994 0.000 0.732 579 K HN 0.474 nan 8.250 nan 0.000 0.451 580 S N -0.867 114.543 115.700 -0.484 0.000 2.523 580 S HA 0.025 4.492 4.470 -0.005 0.000 0.217 580 S C 1.701 176.269 174.600 -0.053 0.000 0.996 580 S CA -0.330 57.743 58.200 -0.210 0.000 0.921 580 S CB -0.210 62.906 63.200 -0.141 0.000 0.829 580 S HN 0.274 nan 8.310 nan 0.000 0.495 581 H N 2.644 121.664 119.070 -0.084 0.000 2.265 581 H HA -0.149 4.404 4.556 -0.006 0.000 0.295 581 H C 1.033 176.367 175.328 0.011 0.000 1.084 581 H CA 2.445 58.489 56.048 -0.008 0.000 1.261 581 H CB -0.438 29.321 29.762 -0.005 0.000 1.360 581 H HN 0.330 nan 8.280 nan 0.000 0.487 582 D N 0.370 120.842 120.400 0.120 0.000 2.117 582 D HA -0.134 4.503 4.640 -0.005 0.000 0.197 582 D C 2.536 178.839 176.300 0.005 0.000 0.987 582 D CA 1.100 55.147 54.000 0.078 0.000 0.829 582 D CB -0.314 40.539 40.800 0.089 0.000 0.961 582 D HN 0.584 nan 8.370 nan 0.000 0.460 583 Q N 0.504 120.302 119.800 -0.002 0.000 2.084 583 Q HA -0.051 4.286 4.340 -0.005 0.000 0.202 583 Q C 2.251 178.277 176.000 0.044 0.000 0.978 583 Q CA 1.451 57.260 55.803 0.010 0.000 0.844 583 Q CB -0.168 28.561 28.738 -0.014 0.000 0.898 583 Q HN 0.219 nan 8.270 nan 0.000 0.426 584 A N 0.609 123.445 122.820 0.027 0.000 1.883 584 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 584 A C 2.382 180.081 177.584 0.192 0.000 1.186 584 A CA 1.703 53.823 52.037 0.139 0.000 0.624 584 A CB -0.867 18.189 19.000 0.093 0.000 0.822 584 A HN 0.222 nan 8.150 nan 0.000 0.444 585 V N -0.115 119.800 119.914 0.002 0.000 2.358 585 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 585 V C 2.640 178.796 176.094 0.104 0.000 1.047 585 V CA 2.209 64.522 62.300 0.021 0.000 1.035 585 V CB -0.833 30.938 31.823 -0.086 0.000 0.658 585 V HN 0.657 nan 8.190 nan 0.000 0.452 586 R N -0.067 120.479 120.500 0.076 0.000 2.096 586 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 586 R C 2.319 178.693 176.300 0.123 0.000 1.127 586 R CA 2.057 58.202 56.100 0.075 0.000 0.968 586 R CB -0.393 29.939 30.300 0.053 0.000 0.861 586 R HN 0.560 nan 8.270 nan 0.000 0.440 587 T N 0.118 114.789 114.554 0.195 0.000 2.737 587 T HA -0.192 4.155 4.350 -0.005 0.000 0.265 587 T C 1.341 176.271 174.700 0.382 0.000 1.038 587 T CA 1.469 63.750 62.100 0.301 0.000 1.144 587 T CB -0.520 68.512 68.868 0.274 0.000 0.866 587 T HN 0.384 nan 8.240 nan 0.000 0.434 588 Y N 2.131 122.541 120.300 0.184 0.000 2.128 588 Y HA -0.215 4.332 4.550 -0.005 0.000 0.284 588 Y C 2.490 178.397 175.900 0.011 0.000 1.154 588 Y CA 1.427 59.493 58.100 -0.056 0.000 1.149 588 Y CB -0.695 37.512 38.460 -0.421 0.000 0.976 588 Y HN 0.229 nan 8.280 nan 0.000 0.505 589 Q N 0.028 119.699 119.800 -0.215 0.000 2.112 589 Q HA -0.245 4.092 4.340 -0.005 0.000 0.206 589 Q C 2.154 178.032 176.000 -0.204 0.000 0.987 589 Q CA 2.210 57.841 55.803 -0.286 0.000 0.858 589 Q CB -0.217 28.463 28.738 -0.097 0.000 0.905 589 Q HN 0.657 nan 8.270 nan 0.000 0.420 590 E N -0.741 119.415 120.200 -0.073 0.000 2.150 590 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 590 E C 1.567 178.058 176.600 -0.181 0.000 0.985 590 E CA 0.936 57.274 56.400 -0.103 0.000 0.814 590 E CB 0.064 29.721 29.700 -0.073 0.000 0.752 590 E HN 0.480 nan 8.360 nan 0.000 0.466 591 H N 0.001 119.025 119.070 -0.077 0.000 2.547 591 H HA 0.070 4.623 4.556 -0.005 0.000 0.272 591 H C 1.817 177.091 175.328 -0.090 0.000 0.971 591 H CA 0.772 56.801 56.048 -0.032 0.000 1.245 591 H CB 0.242 30.047 29.762 0.072 0.000 1.440 591 H HN -0.028 nan 8.280 nan 0.000 0.540 592 K N 1.266 121.574 120.400 -0.154 0.000 2.059 592 K HA -0.235 4.082 4.320 -0.005 0.000 0.212 592 K C 2.169 178.702 176.600 -0.112 0.000 1.050 592 K CA 1.592 57.718 56.287 -0.267 0.000 0.927 592 K CB -0.252 31.835 32.500 -0.689 0.000 0.714 592 K HN 0.271 nan 8.250 nan 0.000 0.447 593 A N 0.777 123.532 122.820 -0.107 0.000 1.972 593 A HA -0.120 4.197 4.320 -0.005 0.000 0.219 593 A C 1.948 179.519 177.584 -0.021 0.000 1.169 593 A CA 1.952 53.952 52.037 -0.063 0.000 0.635 593 A CB -0.464 18.496 19.000 -0.067 0.000 0.810 593 A HN 0.594 nan 8.150 nan 0.000 0.446 594 S N -1.687 114.013 115.700 0.001 0.000 2.572 594 S HA 0.483 4.950 4.470 -0.005 0.000 0.228 594 S C 0.466 175.114 174.600 0.080 0.000 0.963 594 S CA -0.417 57.808 58.200 0.041 0.000 0.939 594 S CB -0.362 62.863 63.200 0.043 0.000 0.804 594 S HN 0.426 nan 8.310 nan 0.000 0.480 595 M N 2.002 121.645 119.600 0.071 0.000 2.283 595 M HA 0.286 4.763 4.480 -0.005 0.000 0.314 595 M C 0.649 176.999 176.300 0.084 0.000 1.153 595 M CA -0.609 54.755 55.300 0.106 0.000 1.084 595 M CB 0.513 33.185 32.600 0.121 0.000 1.468 595 M HN 0.299 nan 8.290 nan 0.000 0.474 596 H N 3.450 122.531 119.070 0.018 0.000 2.928 596 H HA 0.050 4.603 4.556 -0.006 0.000 0.338 596 H C -1.853 173.441 175.328 -0.057 0.000 1.047 596 H CA -0.797 55.228 56.048 -0.037 0.000 1.435 596 H CB 0.932 30.667 29.762 -0.045 0.000 1.428 596 H HN 0.360 nan 8.280 nan 0.000 0.590 597 P HA -0.173 nan 4.420 nan 0.000 0.216 597 P C 1.602 178.872 177.300 -0.051 0.000 1.150 597 P CA 0.822 63.808 63.100 -0.190 0.000 0.837 597 P CB 0.369 31.909 31.700 -0.267 0.000 0.786 598 V N 0.042 119.985 119.914 0.050 0.000 2.407 598 V HA -0.146 3.971 4.120 -0.005 0.000 0.245 598 V C 2.610 178.721 176.094 0.028 0.000 1.041 598 V CA 2.382 64.713 62.300 0.051 0.000 1.040 598 V CB -1.811 30.022 31.823 0.017 0.000 0.671 598 V HN 0.161 nan 8.190 nan 0.000 0.455 599 T N 0.756 115.347 114.554 0.060 0.000 2.708 599 T HA -0.180 4.167 4.350 -0.005 0.000 0.266 599 T C 2.118 176.832 174.700 0.024 0.000 1.037 599 T CA 1.647 63.733 62.100 -0.024 0.000 1.146 599 T CB -0.502 68.346 68.868 -0.033 0.000 0.865 599 T HN 0.544 nan 8.240 nan 0.000 0.435 600 A N 2.275 125.144 122.820 0.083 0.000 1.892 600 A HA -0.151 4.166 4.320 -0.005 0.000 0.218 600 A C 2.320 179.979 177.584 0.124 0.000 1.188 600 A CA 1.970 54.099 52.037 0.153 0.000 0.631 600 A CB -0.779 18.281 19.000 0.099 0.000 0.822 600 A HN 0.413 nan 8.150 nan 0.000 0.447 601 M N -0.477 119.157 119.600 0.058 0.000 2.117 601 M HA -0.081 4.396 4.480 -0.005 0.000 0.262 601 M C 1.956 178.251 176.300 -0.008 0.000 1.065 601 M CA 1.774 57.097 55.300 0.039 0.000 1.114 601 M CB -0.709 31.911 32.600 0.034 0.000 1.361 601 M HN 0.435 nan 8.290 nan 0.000 0.408 602 L N -0.825 120.378 121.223 -0.033 0.000 2.131 602 L HA -0.118 4.219 4.340 -0.005 0.000 0.206 602 L C 2.384 179.175 176.870 -0.132 0.000 1.087 602 L CA 0.338 55.144 54.840 -0.057 0.000 0.767 602 L CB -0.576 41.458 42.059 -0.042 0.000 0.917 602 L HN 0.057 nan 8.230 nan 0.000 0.441 603 V N 0.309 120.093 119.914 -0.217 0.000 2.343 603 V HA -0.213 3.904 4.120 -0.005 0.000 0.247 603 V C 2.634 178.304 176.094 -0.705 0.000 1.051 603 V CA 2.011 64.032 62.300 -0.465 0.000 1.036 603 V CB -1.272 30.174 31.823 -0.628 0.000 0.654 603 V HN 0.568 nan 8.190 nan 0.000 0.451 604 G N -0.399 108.029 108.800 -0.620 0.000 2.446 604 G HA2 -0.275 3.683 3.960 -0.005 0.000 0.217 604 G HA3 -0.275 3.683 3.960 -0.005 0.000 0.217 604 G C 1.682 176.467 174.900 -0.193 0.000 1.168 604 G CA 0.989 45.857 45.100 -0.386 0.000 0.771 604 G HN 0.455 nan 8.290 nan 0.000 0.551 605 K N 0.139 120.468 120.400 -0.118 0.000 2.026 605 K HA -0.095 4.222 4.320 -0.005 0.000 0.208 605 K C 2.240 178.796 176.600 -0.074 0.000 1.048 605 K CA 1.389 57.640 56.287 -0.060 0.000 0.929 605 K CB -0.167 32.321 32.500 -0.019 0.000 0.713 605 K HN 0.130 nan 8.250 nan 0.000 0.439 606 D N 0.845 121.179 120.400 -0.111 0.000 2.158 606 D HA -0.160 4.477 4.640 -0.005 0.000 0.197 606 D C 1.711 177.954 176.300 -0.095 0.000 0.995 606 D CA 1.139 55.085 54.000 -0.091 0.000 0.846 606 D CB -0.043 40.693 40.800 -0.106 0.000 0.941 606 D HN 0.181 nan 8.370 nan 0.000 0.456 607 L N -0.434 120.686 121.223 -0.173 0.000 2.558 607 L HA 0.069 4.406 4.340 -0.005 0.000 0.225 607 L C 0.231 177.066 176.870 -0.058 0.000 1.128 607 L CA 0.033 54.787 54.840 -0.143 0.000 0.868 607 L CB -0.097 41.791 42.059 -0.284 0.000 1.006 607 L HN -0.069 nan 8.230 nan 0.000 0.454 608 K N 0.095 120.465 120.400 -0.050 0.000 3.148 608 K HA -0.162 4.155 4.320 -0.005 0.000 0.267 608 K C -0.391 176.215 176.600 0.011 0.000 0.996 608 K CA 0.599 56.883 56.287 -0.005 0.000 0.737 608 K CB -1.834 30.680 32.500 0.022 0.000 1.308 608 K HN 0.339 nan 8.250 nan 0.000 0.470 609 V N 0.000 119.914 119.914 -0.000 0.000 2.409 609 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 609 V CA 0.000 62.334 62.300 0.056 0.000 1.235 609 V CB 0.000 31.885 31.823 0.104 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556