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 2bal_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDXEL KILDFGLAXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.358 176.300 0.096 0.000 0.893 5 R CA 0.000 56.171 56.100 0.118 0.000 0.921 5 R CB 0.000 30.393 30.300 0.156 0.000 0.687 6 P HA 0.310 nan 4.420 nan 0.000 0.277 6 P C -0.812 176.502 177.300 0.022 0.000 1.271 6 P CA -0.377 62.704 63.100 -0.033 0.000 0.795 6 P CB 0.733 32.318 31.700 -0.192 0.000 1.101 7 T N 0.725 115.256 114.554 -0.037 0.000 2.832 7 T HA 0.364 5.446 4.350 1.219 0.000 0.296 7 T C -0.097 174.593 174.700 -0.017 0.000 0.968 7 T CA 0.230 62.364 62.100 0.057 0.000 1.107 7 T CB -0.152 68.737 68.868 0.034 0.000 0.916 7 T HN 0.149 nan 8.240 nan 0.000 0.517 8 F N 2.179 122.159 119.950 0.050 0.000 2.457 8 F HA 0.684 5.941 4.527 1.217 0.000 0.330 8 F C -0.091 175.812 175.800 0.172 0.000 1.069 8 F CA -0.823 57.209 58.000 0.053 0.000 1.009 8 F CB 1.226 40.227 39.000 0.001 0.000 1.276 8 F HN 0.617 nan 8.300 nan 0.000 0.492 9 Y N -1.304 119.117 120.300 0.201 0.000 2.592 9 Y HA 0.732 6.014 4.550 1.220 0.000 0.334 9 Y C -1.626 174.369 175.900 0.158 0.000 1.136 9 Y CA -1.867 56.315 58.100 0.137 0.000 1.042 9 Y CB 1.140 39.643 38.460 0.072 0.000 1.325 9 Y HN 0.571 nan 8.280 nan 0.000 0.457 10 R N 2.654 123.258 120.500 0.173 0.000 2.832 10 R HA 0.745 5.816 4.340 1.219 0.000 0.271 10 R C -1.297 175.097 176.300 0.158 0.000 0.996 10 R CA -1.077 55.088 56.100 0.107 0.000 0.977 10 R CB 2.388 32.765 30.300 0.129 0.000 1.168 10 R HN 0.921 nan 8.270 nan 0.000 0.482 11 Q N -0.121 119.768 119.800 0.149 0.000 2.702 11 Q HA 0.314 5.386 4.340 1.219 0.000 0.289 11 Q C -1.645 174.457 176.000 0.170 0.000 0.923 11 Q CA -1.050 54.844 55.803 0.150 0.000 0.787 11 Q CB 1.894 30.715 28.738 0.139 0.000 1.476 11 Q HN 0.613 nan 8.270 nan 0.000 0.402 12 E N 1.128 121.407 120.200 0.132 0.000 2.166 12 E HA 0.584 5.665 4.350 1.219 0.000 0.275 12 E C -1.480 175.178 176.600 0.098 0.000 0.941 12 E CA -0.703 55.781 56.400 0.141 0.000 0.784 12 E CB 1.246 31.010 29.700 0.106 0.000 1.115 12 E HN 0.531 nan 8.360 nan 0.000 0.399 13 L N 5.064 126.364 121.223 0.128 0.000 2.471 13 L HA 0.290 5.361 4.340 1.219 0.000 0.263 13 L C -0.624 176.308 176.870 0.102 0.000 0.985 13 L CA -0.733 54.131 54.840 0.040 0.000 0.868 13 L CB 1.167 43.130 42.059 -0.161 0.000 1.203 13 L HN 0.745 nan 8.230 nan 0.000 0.429 14 N N 3.593 122.333 118.700 0.068 0.000 2.681 14 N HA -0.242 5.230 4.740 1.219 0.000 0.259 14 N C -0.256 175.308 175.510 0.089 0.000 1.066 14 N CA 1.018 54.109 53.050 0.068 0.000 0.717 14 N CB -0.609 37.914 38.487 0.061 0.000 0.885 14 N HN 0.716 nan 8.380 nan 0.000 0.547 15 K N -1.403 119.046 120.400 0.082 0.000 3.096 15 K HA -0.234 4.818 4.320 1.219 0.000 0.266 15 K C -0.478 176.177 176.600 0.090 0.000 1.043 15 K CA 1.277 57.608 56.287 0.073 0.000 0.758 15 K CB -1.944 30.586 32.500 0.049 0.000 1.260 15 K HN 0.694 nan 8.250 nan 0.000 0.481 16 T N -0.579 114.061 114.554 0.144 0.000 3.097 16 T HA 0.501 5.583 4.350 1.219 0.000 0.332 16 T C -0.766 174.088 174.700 0.257 0.000 1.269 16 T CA -0.900 61.291 62.100 0.151 0.000 1.076 16 T CB 1.131 70.076 68.868 0.128 0.000 1.209 16 T HN 0.213 nan 8.240 nan 0.000 0.474 17 I N 3.776 124.446 120.570 0.167 0.000 2.428 17 I HA 0.425 5.327 4.170 1.219 0.000 0.289 17 I C -0.751 175.516 176.117 0.250 0.000 1.019 17 I CA -0.517 60.916 61.300 0.223 0.000 1.351 17 I CB 0.974 39.053 38.000 0.130 0.000 1.412 17 I HN 0.616 nan 8.210 nan 0.000 0.513 18 W N 4.680 126.054 121.300 0.122 0.000 2.475 18 W HA 0.394 5.785 4.660 1.219 0.000 0.320 18 W C -0.083 176.477 176.519 0.068 0.000 1.022 18 W CA -0.582 56.879 57.345 0.193 0.000 1.240 18 W CB 1.081 30.633 29.460 0.154 0.000 1.328 18 W HN 0.377 nan 8.180 nan 0.000 0.439 19 E N 3.360 123.707 120.200 0.244 0.000 2.073 19 E HA 0.493 5.574 4.350 1.219 0.000 0.269 19 E C -0.867 175.765 176.600 0.053 0.000 0.917 19 E CA -0.521 55.941 56.400 0.105 0.000 0.757 19 E CB 0.886 30.664 29.700 0.129 0.000 1.111 19 E HN 0.342 nan 8.360 nan 0.000 0.410 20 V N 1.590 121.441 119.914 -0.105 0.000 2.960 20 V HA 0.727 5.578 4.120 1.219 0.000 0.315 20 V C -2.687 173.079 176.094 -0.546 0.000 1.087 20 V CA -2.918 59.217 62.300 -0.274 0.000 0.982 20 V CB 1.480 33.203 31.823 -0.166 0.000 1.039 20 V HN 0.529 nan 8.190 nan 0.000 0.437 21 P HA 0.132 nan 4.420 nan 0.000 0.268 21 P C 0.571 177.730 177.300 -0.234 0.000 1.208 21 P CA 0.242 62.780 63.100 -0.937 0.000 0.777 21 P CB 0.355 31.461 31.700 -0.989 0.000 0.875 22 E N 3.067 123.200 120.200 -0.112 0.000 2.268 22 E HA -0.242 4.840 4.350 1.219 0.000 0.195 22 E C 1.638 178.189 176.600 -0.080 0.000 0.995 22 E CA 0.610 57.032 56.400 0.038 0.000 0.836 22 E CB -0.543 29.120 29.700 -0.063 0.000 0.763 22 E HN 0.397 nan 8.360 nan 0.000 0.491 23 R N 0.674 121.013 120.500 -0.268 0.000 2.193 23 R HA -0.124 4.948 4.340 1.219 0.000 0.229 23 R C -0.157 175.892 176.300 -0.418 0.000 1.110 23 R CA 0.756 56.617 56.100 -0.398 0.000 0.988 23 R CB -0.403 29.543 30.300 -0.590 0.000 0.871 23 R HN 0.162 nan 8.270 nan 0.000 0.458 24 Y N 1.802 122.096 120.300 -0.010 0.000 2.341 24 Y HA 0.360 5.641 4.550 1.218 0.000 0.340 24 Y C 0.192 176.202 175.900 0.183 0.000 0.997 24 Y CA -0.730 57.405 58.100 0.058 0.000 1.149 24 Y CB 1.193 39.669 38.460 0.026 0.000 1.171 24 Y HN 0.013 nan 8.280 nan 0.000 0.494 25 Q N 1.611 121.603 119.800 0.319 0.000 2.458 25 Q HA 0.340 5.412 4.340 1.219 0.000 0.282 25 Q C -0.354 175.780 176.000 0.224 0.000 1.106 25 Q CA -0.964 54.992 55.803 0.255 0.000 0.814 25 Q CB 1.834 30.686 28.738 0.189 0.000 1.425 25 Q HN 0.737 nan 8.270 nan 0.000 0.437 26 N N 0.464 119.251 118.700 0.145 0.000 2.714 26 N HA -0.205 5.267 4.740 1.219 0.000 0.253 26 N C -0.783 174.766 175.510 0.065 0.000 1.024 26 N CA 0.334 53.434 53.050 0.083 0.000 0.726 26 N CB -1.251 37.269 38.487 0.055 0.000 0.908 26 N HN 0.360 nan 8.380 nan 0.000 0.542 27 L N 0.450 121.701 121.223 0.047 0.000 2.490 27 L HA 0.159 5.230 4.340 1.219 0.000 0.274 27 L C 0.958 177.758 176.870 -0.117 0.000 1.201 27 L CA 0.963 55.760 54.840 -0.071 0.000 0.869 27 L CB 0.989 42.946 42.059 -0.171 0.000 1.123 27 L HN 0.307 nan 8.230 nan 0.000 0.484 28 S N 4.690 120.301 115.700 -0.148 0.000 2.680 28 S HA 0.525 5.727 4.470 1.219 0.000 0.262 28 S C -2.780 171.741 174.600 -0.132 0.000 1.138 28 S CA -1.223 56.910 58.200 -0.112 0.000 1.072 28 S CB 1.167 64.339 63.200 -0.048 0.000 1.097 28 S HN 0.307 nan 8.310 nan 0.000 0.468 29 P HA 0.108 nan 4.420 nan 0.000 0.268 29 P C 0.916 178.189 177.300 -0.046 0.000 1.204 29 P CA -0.232 62.802 63.100 -0.111 0.000 0.768 29 P CB 0.925 32.580 31.700 -0.076 0.000 0.842 30 V N 0.053 119.954 119.914 -0.021 0.000 3.645 30 V HA 0.578 5.429 4.120 1.219 0.000 0.275 30 V C 0.720 176.816 176.094 0.005 0.000 1.356 30 V CA 0.833 63.130 62.300 -0.005 0.000 1.051 30 V CB -0.389 31.435 31.823 0.001 0.000 0.828 30 V HN 0.832 nan 8.190 nan 0.000 0.441 31 G N -0.198 108.612 108.800 0.016 0.000 2.302 31 G HA2 0.162 4.853 3.960 1.219 0.000 0.276 31 G HA3 0.162 4.853 3.960 1.219 0.000 0.276 31 G C -0.889 174.024 174.900 0.021 0.000 1.316 31 G CA -0.153 44.956 45.100 0.015 0.000 0.988 31 G HN 0.356 nan 8.290 nan 0.000 0.479 32 S N 0.003 115.703 115.700 -0.000 0.000 2.499 32 S HA 0.678 5.880 4.470 1.219 0.000 0.279 32 S C 0.747 175.321 174.600 -0.044 0.000 1.219 32 S CA 0.435 58.625 58.200 -0.017 0.000 1.062 32 S CB 0.926 64.109 63.200 -0.028 0.000 0.978 32 S HN 1.403 nan 8.310 nan 0.000 0.489 33 G N 1.202 109.965 108.800 -0.062 0.000 2.887 33 G HA2 0.650 5.341 3.960 1.219 0.000 0.277 33 G HA3 0.650 5.341 3.960 1.219 0.000 0.277 33 G C -0.616 174.172 174.900 -0.187 0.000 1.346 33 G CA -0.801 44.232 45.100 -0.111 0.000 1.058 33 G HN 0.884 nan 8.290 nan 0.000 0.535 34 A N -0.827 121.821 122.820 -0.287 0.000 2.473 34 A HA 0.470 5.522 4.320 1.219 0.000 0.282 34 A C -0.169 177.122 177.584 -0.489 0.000 1.163 34 A CA 0.112 51.821 52.037 -0.547 0.000 0.827 34 A CB -1.443 17.140 19.000 -0.695 0.000 1.098 34 A HN 1.290 nan 8.150 nan 0.000 0.515 35 Y N -0.175 120.013 120.300 -0.188 0.000 4.032 35 Y HA -0.233 5.046 4.550 1.215 0.000 0.230 35 Y C 1.037 176.790 175.900 -0.245 0.000 1.202 35 Y CA 0.476 58.431 58.100 -0.243 0.000 1.878 35 Y CB -1.625 36.651 38.460 -0.306 0.000 1.586 35 Y HN 1.438 nan 8.280 nan 0.000 0.673 36 G N -1.041 107.707 108.800 -0.087 0.000 2.321 36 G HA2 0.495 5.186 3.960 1.219 0.000 0.296 36 G HA3 0.495 5.186 3.960 1.219 0.000 0.296 36 G C -1.578 173.275 174.900 -0.078 0.000 1.287 36 G CA -0.257 44.766 45.100 -0.129 0.000 0.846 36 G HN 0.088 nan 8.290 nan 0.000 0.508 37 S N -1.526 114.142 115.700 -0.054 0.000 2.532 37 S HA 0.778 5.979 4.470 1.219 0.000 0.301 37 S C -0.504 174.242 174.600 0.244 0.000 1.083 37 S CA -0.477 57.784 58.200 0.103 0.000 1.025 37 S CB 1.784 65.110 63.200 0.210 0.000 1.056 37 S HN 0.817 nan 8.310 nan 0.000 0.494 38 V N 2.155 122.214 119.914 0.242 0.000 2.555 38 V HA 0.518 5.370 4.120 1.219 0.000 0.302 38 V C -0.455 175.736 176.094 0.162 0.000 1.038 38 V CA -0.634 61.807 62.300 0.236 0.000 0.887 38 V CB 1.549 33.424 31.823 0.087 0.000 0.991 38 V HN 0.973 nan 8.190 nan 0.000 0.434 39 C N 3.369 122.724 119.300 0.092 0.000 2.456 39 C HA 0.822 6.014 4.460 1.219 0.000 0.325 39 C C 0.776 175.742 174.990 -0.041 0.000 1.217 39 C CA -0.816 58.116 59.018 -0.143 0.000 1.687 39 C CB 1.232 28.650 27.740 -0.537 0.000 2.270 39 C HN 1.014 nan 8.230 nan 0.000 0.499 40 A N 2.313 125.111 122.820 -0.036 0.000 2.440 40 A HA 0.712 5.763 4.320 1.219 0.000 0.251 40 A C 0.100 177.698 177.584 0.023 0.000 1.089 40 A CA 0.214 52.259 52.037 0.013 0.000 0.779 40 A CB 0.206 19.220 19.000 0.024 0.000 1.022 40 A HN 1.435 nan 8.150 nan 0.000 0.492 41 A N 1.374 124.244 122.820 0.083 0.000 2.566 41 A HA 0.738 5.790 4.320 1.219 0.000 0.292 41 A C -1.177 176.556 177.584 0.248 0.000 1.112 41 A CA -0.481 51.647 52.037 0.151 0.000 0.707 41 A CB 0.905 19.995 19.000 0.151 0.000 1.302 41 A HN 1.214 nan 8.150 nan 0.000 0.409 42 F N 1.038 121.062 119.950 0.123 0.000 2.421 42 F HA 0.548 5.808 4.527 1.221 0.000 0.337 42 F C -0.355 175.540 175.800 0.158 0.000 1.105 42 F CA -0.588 57.480 58.000 0.113 0.000 1.049 42 F CB 1.506 40.545 39.000 0.064 0.000 1.139 42 F HN 0.510 nan 8.300 nan 0.000 0.479 43 D N 3.680 123.764 120.400 -0.526 0.000 2.473 43 D HA 0.122 5.493 4.640 1.219 0.000 0.226 43 D C 1.150 177.092 176.300 -0.598 0.000 1.089 43 D CA -0.030 53.759 54.000 -0.352 0.000 0.883 43 D CB 1.043 41.765 40.800 -0.131 0.000 1.029 43 D HN 0.684 nan 8.370 nan 0.000 0.517 44 T N 1.080 115.426 114.554 -0.347 0.000 2.803 44 T HA -0.233 4.848 4.350 1.219 0.000 0.269 44 T C 1.724 176.324 174.700 -0.165 0.000 1.052 44 T CA 1.063 63.068 62.100 -0.159 0.000 1.136 44 T CB -0.012 68.836 68.868 -0.035 0.000 0.864 44 T HN 0.340 nan 8.240 nan 0.000 0.467 45 K N 1.236 121.509 120.400 -0.212 0.000 2.057 45 K HA -0.092 4.960 4.320 1.219 0.000 0.207 45 K C 2.254 178.784 176.600 -0.116 0.000 1.049 45 K CA 1.733 57.929 56.287 -0.151 0.000 0.931 45 K CB -0.172 32.230 32.500 -0.164 0.000 0.714 45 K HN 0.636 nan 8.250 nan 0.000 0.440 46 T N -4.153 110.311 114.554 -0.150 0.000 3.044 46 T HA 0.212 5.293 4.350 1.219 0.000 0.260 46 T C 1.034 175.659 174.700 -0.125 0.000 1.019 46 T CA 0.356 62.395 62.100 -0.101 0.000 0.921 46 T CB 0.735 69.566 68.868 -0.062 0.000 1.053 46 T HN 0.305 nan 8.240 nan 0.000 0.533 47 G N 1.721 110.374 108.800 -0.244 0.000 2.233 47 G HA2 -0.228 4.464 3.960 1.219 0.000 0.270 47 G HA3 -0.228 4.464 3.960 1.219 0.000 0.270 47 G C -0.096 174.615 174.900 -0.314 0.000 1.011 47 G CA 0.690 45.631 45.100 -0.265 0.000 0.762 47 G HN 0.672 nan 8.290 nan 0.000 0.511 48 L N -0.739 120.249 121.223 -0.392 0.000 2.334 48 L HA 0.585 5.657 4.340 1.219 0.000 0.272 48 L C 1.126 177.911 176.870 -0.142 0.000 1.020 48 L CA -1.198 53.562 54.840 -0.133 0.000 0.812 48 L CB 1.234 43.296 42.059 0.005 0.000 1.264 48 L HN 0.002 nan 8.230 nan 0.000 0.439 49 R N 1.337 121.891 120.500 0.091 0.000 2.438 49 R HA 0.482 5.553 4.340 1.219 0.000 0.287 49 R C -0.618 175.754 176.300 0.121 0.000 1.077 49 R CA -0.251 55.942 56.100 0.155 0.000 1.034 49 R CB 1.454 31.866 30.300 0.187 0.000 0.993 49 R HN 0.528 nan 8.270 nan 0.000 0.459 50 V N -1.189 118.791 119.914 0.111 0.000 3.141 50 V HA 0.886 5.738 4.120 1.219 0.000 0.312 50 V C -0.791 175.340 176.094 0.062 0.000 1.157 50 V CA -1.212 61.138 62.300 0.084 0.000 1.041 50 V CB 2.039 33.903 31.823 0.068 0.000 1.071 50 V HN 0.781 nan 8.190 nan 0.000 0.441 51 A N 1.236 124.079 122.820 0.038 0.000 2.304 51 A HA 0.832 5.883 4.320 1.219 0.000 0.314 51 A C -0.717 176.879 177.584 0.020 0.000 1.187 51 A CA -0.617 51.441 52.037 0.034 0.000 0.810 51 A CB 1.265 20.287 19.000 0.036 0.000 1.183 51 A HN 1.350 nan 8.150 nan 0.000 0.487 52 V N 2.905 122.860 119.914 0.069 0.000 2.357 52 V HA 0.388 5.240 4.120 1.219 0.000 0.284 52 V C 0.121 176.374 176.094 0.265 0.000 1.018 52 V CA -0.606 61.778 62.300 0.141 0.000 0.841 52 V CB 1.258 33.223 31.823 0.238 0.000 0.991 52 V HN 0.897 nan 8.190 nan 0.000 0.437 53 K N 4.610 125.064 120.400 0.089 0.000 2.263 53 K HA 0.406 5.458 4.320 1.219 0.000 0.272 53 K C -0.197 176.259 176.600 -0.240 0.000 1.033 53 K CA -0.567 55.719 56.287 -0.002 0.000 0.884 53 K CB 0.879 33.329 32.500 -0.082 0.000 1.107 53 K HN 0.641 nan 8.250 nan 0.000 0.460 54 K N 6.334 126.430 120.400 -0.507 0.000 2.285 54 K HA 0.180 5.231 4.320 1.219 0.000 0.286 54 K C -0.489 175.727 176.600 -0.639 0.000 1.072 54 K CA -0.503 55.194 56.287 -0.983 0.000 0.913 54 K CB 0.492 32.036 32.500 -1.593 0.000 1.067 54 K HN 0.634 nan 8.250 nan 0.000 0.479 55 L N 2.754 123.627 121.223 -0.583 0.000 2.456 55 L HA 0.032 5.103 4.340 1.219 0.000 0.272 55 L C 0.627 177.239 176.870 -0.428 0.000 1.189 55 L CA -0.028 54.555 54.840 -0.427 0.000 0.846 55 L CB 1.188 42.998 42.059 -0.416 0.000 1.111 55 L HN 0.627 nan 8.230 nan 0.000 0.475 56 S N 3.499 119.009 115.700 -0.317 0.000 2.452 56 S HA 0.271 5.472 4.470 1.219 0.000 0.284 56 S C 0.239 174.706 174.600 -0.221 0.000 1.171 56 S CA -0.542 57.508 58.200 -0.251 0.000 1.064 56 S CB 0.046 63.148 63.200 -0.162 0.000 0.967 56 S HN 0.638 nan 8.310 nan 0.000 0.484 57 R N 3.029 123.410 120.500 -0.198 0.000 3.158 57 R HA -0.118 4.954 4.340 1.219 0.000 0.244 57 R C -2.021 174.190 176.300 -0.149 0.000 0.900 57 R CA 0.538 56.562 56.100 -0.127 0.000 0.618 57 R CB -1.521 28.770 30.300 -0.016 0.000 1.061 57 R HN 0.571 nan 8.270 nan 0.000 0.471 58 P HA -0.172 nan 4.420 nan 0.000 0.218 58 P C 0.354 177.166 177.300 -0.812 0.000 1.148 58 P CA 1.514 64.122 63.100 -0.819 0.000 0.822 58 P CB 0.091 30.973 31.700 -1.364 0.000 0.784 59 F N -1.079 118.812 119.950 -0.097 0.000 2.835 59 F HA 0.363 5.618 4.527 1.214 0.000 0.342 59 F C 2.048 177.799 175.800 -0.083 0.000 1.202 59 F CA -0.720 57.231 58.000 -0.081 0.000 1.240 59 F CB -0.581 38.341 39.000 -0.131 0.000 1.005 59 F HN -0.142 nan 8.300 nan 0.000 0.507 60 Q N 0.935 120.724 119.800 -0.019 0.000 2.187 60 Q HA 0.006 5.077 4.340 1.219 0.000 0.199 60 Q C 0.595 176.512 176.000 -0.139 0.000 0.957 60 Q CA 1.161 56.892 55.803 -0.119 0.000 0.857 60 Q CB 0.470 29.052 28.738 -0.261 0.000 0.929 60 Q HN 0.467 nan 8.270 nan 0.000 0.453 61 S N -2.415 113.198 115.700 -0.145 0.000 2.705 61 S HA 0.341 5.543 4.470 1.219 0.000 0.280 61 S C 0.693 175.298 174.600 0.008 0.000 1.174 61 S CA -0.833 57.308 58.200 -0.098 0.000 0.823 61 S CB 0.136 63.215 63.200 -0.203 0.000 1.162 61 S HN 0.193 nan 8.310 nan 0.000 0.487 62 I N 0.826 121.416 120.570 0.033 0.000 2.252 62 I HA -0.107 4.795 4.170 1.219 0.000 0.245 62 I C 1.879 177.985 176.117 -0.019 0.000 1.102 62 I CA 0.854 62.209 61.300 0.092 0.000 1.385 62 I CB -0.276 37.805 38.000 0.135 0.000 1.064 62 I HN 0.576 nan 8.210 nan 0.000 0.414 63 I N 0.550 121.103 120.570 -0.028 0.000 2.127 63 I HA -0.352 4.549 4.170 1.219 0.000 0.241 63 I C 2.544 178.610 176.117 -0.084 0.000 1.075 63 I CA 2.046 63.310 61.300 -0.061 0.000 1.334 63 I CB -1.586 36.403 38.000 -0.017 0.000 1.040 63 I HN 0.383 nan 8.210 nan 0.000 0.405 64 H N 0.250 119.187 119.070 -0.221 0.000 2.353 64 H HA -0.094 5.194 4.556 1.220 0.000 0.300 64 H C 2.236 177.416 175.328 -0.246 0.000 1.090 64 H CA 1.175 57.051 56.048 -0.286 0.000 1.327 64 H CB 0.286 29.897 29.762 -0.251 0.000 1.383 64 H HN 0.351 nan 8.280 nan 0.000 0.508 65 A N 1.294 124.127 122.820 0.022 0.000 1.898 65 A HA -0.175 4.877 4.320 1.219 0.000 0.216 65 A C 2.256 179.778 177.584 -0.104 0.000 1.181 65 A CA 1.569 53.696 52.037 0.151 0.000 0.620 65 A CB -0.354 18.847 19.000 0.336 0.000 0.819 65 A HN 0.277 nan 8.150 nan 0.000 0.442 66 K N -0.312 119.766 120.400 -0.538 0.000 2.097 66 K HA -0.156 4.895 4.320 1.219 0.000 0.205 66 K C 2.331 178.710 176.600 -0.369 0.000 1.050 66 K CA 1.364 57.070 56.287 -0.968 0.000 0.938 66 K CB -0.159 31.705 32.500 -1.060 0.000 0.718 66 K HN 0.441 nan 8.250 nan 0.000 0.442 67 R N 0.164 120.496 120.500 -0.280 0.000 2.115 67 R HA -0.063 5.008 4.340 1.219 0.000 0.226 67 R C 1.492 177.693 176.300 -0.165 0.000 1.100 67 R CA 1.730 57.695 56.100 -0.225 0.000 0.980 67 R CB -0.552 29.483 30.300 -0.442 0.000 0.875 67 R HN 0.107 nan 8.270 nan 0.000 0.445 68 T N 0.838 115.285 114.554 -0.178 0.000 2.708 68 T HA -0.179 4.903 4.350 1.219 0.000 0.266 68 T C 1.417 176.132 174.700 0.026 0.000 1.037 68 T CA 1.644 63.672 62.100 -0.120 0.000 1.146 68 T CB -0.494 68.248 68.868 -0.210 0.000 0.865 68 T HN 0.365 nan 8.240 nan 0.000 0.435 69 Y N 2.248 122.525 120.300 -0.038 0.000 2.145 69 Y HA -0.125 5.166 4.550 1.236 0.000 0.286 69 Y C 2.677 178.490 175.900 -0.144 0.000 1.145 69 Y CA 1.594 59.671 58.100 -0.039 0.000 1.148 69 Y CB -0.291 38.149 38.460 -0.033 0.000 0.981 69 Y HN -0.009 nan 8.280 nan 0.000 0.507 70 R N 0.480 120.903 120.500 -0.127 0.000 2.073 70 R HA -0.236 4.836 4.340 1.219 0.000 0.234 70 R C 2.331 178.608 176.300 -0.039 0.000 1.134 70 R CA 2.049 58.129 56.100 -0.034 0.000 0.952 70 R CB -0.507 29.943 30.300 0.249 0.000 0.850 70 R HN 0.569 nan 8.270 nan 0.000 0.433 71 E N 0.179 120.352 120.200 -0.045 0.000 2.051 71 E HA -0.217 4.865 4.350 1.219 0.000 0.192 71 E C 2.044 178.595 176.600 -0.082 0.000 0.991 71 E CA 1.217 57.577 56.400 -0.066 0.000 0.799 71 E CB -0.123 29.543 29.700 -0.056 0.000 0.748 71 E HN 0.294 nan 8.360 nan 0.000 0.449 72 L N 1.310 122.475 121.223 -0.097 0.000 2.012 72 L HA -0.176 4.895 4.340 1.219 0.000 0.210 72 L C 2.267 179.094 176.870 -0.071 0.000 1.073 72 L CA 1.713 56.505 54.840 -0.081 0.000 0.748 72 L CB -0.487 41.539 42.059 -0.055 0.000 0.891 72 L HN 0.051 nan 8.230 nan 0.000 0.431 73 R N -0.334 120.049 120.500 -0.195 0.000 2.096 73 R HA -0.143 4.929 4.340 1.219 0.000 0.240 73 R C 2.326 178.728 176.300 0.171 0.000 1.139 73 R CA 1.866 57.912 56.100 -0.090 0.000 0.952 73 R CB -1.142 28.960 30.300 -0.329 0.000 0.854 73 R HN 0.431 nan 8.270 nan 0.000 0.436 74 L N 0.051 121.349 121.223 0.126 0.000 2.056 74 L HA -0.165 4.907 4.340 1.219 0.000 0.207 74 L C 2.239 179.245 176.870 0.228 0.000 1.078 74 L CA 0.655 55.563 54.840 0.114 0.000 0.749 74 L CB -0.350 41.769 42.059 0.099 0.000 0.901 74 L HN 0.078 nan 8.230 nan 0.000 0.433 75 L N -0.267 121.048 121.223 0.154 0.000 2.109 75 L HA -0.150 4.921 4.340 1.219 0.000 0.207 75 L C 2.403 179.399 176.870 0.209 0.000 1.086 75 L CA 1.633 56.578 54.840 0.176 0.000 0.760 75 L CB -0.694 41.393 42.059 0.047 0.000 0.910 75 L HN 0.125 nan 8.230 nan 0.000 0.437 76 K N -1.660 118.862 120.400 0.203 0.000 2.148 76 K HA -0.204 4.848 4.320 1.219 0.000 0.204 76 K C 2.008 178.758 176.600 0.249 0.000 1.050 76 K CA 1.204 57.643 56.287 0.254 0.000 0.942 76 K CB -0.123 32.523 32.500 0.243 0.000 0.724 76 K HN 0.383 nan 8.250 nan 0.000 0.446 77 H N -0.515 118.661 119.070 0.176 0.000 2.436 77 H HA 0.083 4.838 4.556 0.331 0.000 0.294 77 H C -0.002 175.432 175.328 0.177 0.000 1.048 77 H CA 0.393 56.540 56.048 0.166 0.000 1.353 77 H CB 0.365 30.203 29.762 0.126 0.000 1.414 77 H HN -0.091 nan 8.280 nan 0.000 0.536 78 M N 1.999 121.802 119.600 0.338 0.000 2.220 78 M HA 0.131 5.343 4.480 1.219 0.000 0.343 78 M C -0.683 175.726 176.300 0.182 0.000 1.470 78 M CA 0.543 56.027 55.300 0.308 0.000 1.161 78 M CB 0.372 33.113 32.600 0.236 0.000 1.737 78 M HN 0.145 nan 8.290 nan 0.000 0.464 79 K N 3.145 123.632 120.400 0.145 0.000 2.687 79 K HA 0.355 5.407 4.320 1.219 0.000 0.197 79 K C -0.902 175.607 176.600 -0.153 0.000 1.049 79 K CA -0.336 55.967 56.287 0.027 0.000 1.030 79 K CB 1.312 33.846 32.500 0.056 0.000 1.261 79 K HN 0.594 nan 8.250 nan 0.000 0.565 80 H N 0.828 119.678 119.070 -0.367 0.000 3.085 80 H HA 0.070 5.357 4.556 1.217 0.000 0.356 80 H C -0.209 174.953 175.328 -0.277 0.000 1.178 80 H CA -0.303 55.429 56.048 -0.526 0.000 1.214 80 H CB 1.763 30.832 29.762 -1.155 0.000 1.881 80 H HN 0.363 nan 8.280 nan 0.000 0.538 81 E N 1.891 121.765 120.200 -0.543 0.000 2.265 81 E HA -0.101 4.980 4.350 1.219 0.000 0.196 81 E C 0.464 176.985 176.600 -0.132 0.000 0.996 81 E CA 1.358 57.591 56.400 -0.279 0.000 0.832 81 E CB 0.119 29.645 29.700 -0.289 0.000 0.756 81 E HN 0.507 nan 8.360 nan 0.000 0.491 82 N N -0.521 118.176 118.700 -0.005 0.000 2.234 82 N HA 0.131 5.603 4.740 1.219 0.000 0.227 82 N C -1.328 174.197 175.510 0.026 0.000 1.151 82 N CA -0.155 52.914 53.050 0.031 0.000 0.865 82 N CB 1.346 39.848 38.487 0.026 0.000 1.066 82 N HN -0.145 nan 8.380 nan 0.000 0.515 83 V N 1.157 121.092 119.914 0.035 0.000 2.638 83 V HA 0.319 5.171 4.120 1.219 0.000 0.306 83 V C -0.297 175.857 176.094 0.100 0.000 1.052 83 V CA -1.048 61.250 62.300 -0.003 0.000 0.885 83 V CB 2.206 33.916 31.823 -0.188 0.000 0.999 83 V HN 0.006 nan 8.190 nan 0.000 0.424 84 I N 3.733 124.434 120.570 0.219 0.000 2.618 84 I HA 0.523 5.424 4.170 1.219 0.000 0.284 84 I C 0.841 177.101 176.117 0.239 0.000 1.146 84 I CA 1.158 62.587 61.300 0.215 0.000 1.425 84 I CB 0.626 38.741 38.000 0.191 0.000 1.383 84 I HN 0.789 nan 8.210 nan 0.000 0.562 85 G N 6.367 115.267 108.800 0.166 0.000 2.685 85 G HA2 0.538 5.229 3.960 1.219 0.000 0.298 85 G HA3 0.538 5.229 3.960 1.219 0.000 0.298 85 G C -1.559 173.403 174.900 0.103 0.000 1.277 85 G CA -0.833 44.360 45.100 0.155 0.000 0.986 85 G HN 0.496 nan 8.290 nan 0.000 0.487 86 L N 0.771 122.074 121.223 0.133 0.000 2.278 86 L HA 0.346 5.417 4.340 1.219 0.000 0.287 86 L C 1.010 177.980 176.870 0.167 0.000 1.072 86 L CA -0.483 54.417 54.840 0.100 0.000 0.819 86 L CB 1.202 43.328 42.059 0.113 0.000 1.176 86 L HN 0.393 nan 8.230 nan 0.000 0.435 87 L N 2.984 124.239 121.223 0.053 0.000 2.131 87 L HA 0.197 5.268 4.340 1.219 0.000 0.206 87 L C 0.213 177.220 176.870 0.228 0.000 1.087 87 L CA 0.997 55.895 54.840 0.097 0.000 0.767 87 L CB -0.448 41.587 42.059 -0.040 0.000 0.917 87 L HN 0.746 nan 8.230 nan 0.000 0.441 88 D N -2.769 117.632 120.400 0.002 0.000 2.685 88 D HA 0.326 5.697 4.640 1.219 0.000 0.236 88 D C -1.616 174.459 176.300 -0.376 0.000 1.233 88 D CA -0.246 53.682 54.000 -0.119 0.000 0.760 88 D CB 1.751 42.700 40.800 0.248 0.000 1.410 88 D HN -0.278 nan 8.370 nan 0.000 0.439 89 V N 3.588 123.199 119.914 -0.505 0.000 2.638 89 V HA 0.920 5.771 4.120 1.219 0.000 0.306 89 V C -1.506 174.601 176.094 0.021 0.000 1.052 89 V CA -0.439 61.677 62.300 -0.306 0.000 0.885 89 V CB 1.090 32.674 31.823 -0.397 0.000 0.999 89 V HN 0.526 nan 8.190 nan 0.000 0.424 90 F N 2.782 122.786 119.950 0.090 0.000 2.662 90 F HA 0.926 6.185 4.527 1.220 0.000 0.312 90 F C -0.677 175.324 175.800 0.335 0.000 1.113 90 F CA -0.618 57.505 58.000 0.204 0.000 0.951 90 F CB 1.822 40.962 39.000 0.234 0.000 1.344 90 F HN 0.573 nan 8.300 nan 0.000 0.462 91 T N 0.803 115.724 114.554 0.611 0.000 2.916 91 T HA 0.490 5.571 4.350 1.219 0.000 0.305 91 T C -2.441 172.433 174.700 0.290 0.000 1.119 91 T CA -1.834 60.587 62.100 0.534 0.000 1.008 91 T CB 2.001 71.207 68.868 0.564 0.000 1.129 91 T HN 0.573 nan 8.240 nan 0.000 0.480 92 P HA 0.206 nan 4.420 nan 0.000 0.237 92 P C 0.277 177.413 177.300 -0.273 0.000 1.178 92 P CA 0.017 62.725 63.100 -0.653 0.000 0.766 92 P CB -0.156 31.299 31.700 -0.409 0.000 0.876 93 A N 0.858 123.700 122.820 0.037 0.000 2.450 93 A HA 0.174 5.226 4.320 1.219 0.000 0.255 93 A C 1.313 178.956 177.584 0.100 0.000 1.096 93 A CA -0.304 51.799 52.037 0.109 0.000 0.778 93 A CB 0.113 19.284 19.000 0.284 0.000 1.031 93 A HN 0.039 nan 8.150 nan 0.000 0.494 94 R N 1.033 121.570 120.500 0.061 0.000 2.210 94 R HA 0.080 5.151 4.340 1.219 0.000 0.203 94 R C 0.547 176.908 176.300 0.102 0.000 1.010 94 R CA 1.032 57.176 56.100 0.075 0.000 1.008 94 R CB 0.060 30.385 30.300 0.041 0.000 0.923 94 R HN 0.816 nan 8.270 nan 0.000 0.469 95 S N -1.012 114.720 115.700 0.054 0.000 2.661 95 S HA 0.184 5.386 4.470 1.219 0.000 0.285 95 S C 0.461 174.873 174.600 -0.313 0.000 1.138 95 S CA -0.924 57.252 58.200 -0.040 0.000 0.855 95 S CB 1.585 64.760 63.200 -0.043 0.000 1.136 95 S HN 0.008 nan 8.310 nan 0.000 0.484 96 L N 1.051 121.898 121.223 -0.626 0.000 2.083 96 L HA 0.087 5.159 4.340 1.219 0.000 0.209 96 L C 2.335 179.016 176.870 -0.314 0.000 1.083 96 L CA 2.164 56.495 54.840 -0.848 0.000 0.752 96 L CB -0.907 40.759 42.059 -0.656 0.000 0.899 96 L HN 0.979 nan 8.230 nan 0.000 0.433 97 E N -0.161 119.928 120.200 -0.185 0.000 2.150 97 E HA -0.221 4.860 4.350 1.219 0.000 0.193 97 E C 1.460 178.032 176.600 -0.047 0.000 0.985 97 E CA 1.214 57.556 56.400 -0.097 0.000 0.814 97 E CB 0.057 29.714 29.700 -0.070 0.000 0.752 97 E HN 0.835 nan 8.360 nan 0.000 0.466 98 E N -0.267 119.921 120.200 -0.022 0.000 2.444 98 E HA -0.020 5.062 4.350 1.219 0.000 0.191 98 E C 0.003 176.669 176.600 0.109 0.000 1.041 98 E CA -0.467 55.949 56.400 0.027 0.000 0.883 98 E CB -0.201 29.512 29.700 0.023 0.000 1.024 98 E HN 0.015 nan 8.360 nan 0.000 0.470 99 F N 2.578 122.475 119.950 -0.088 0.000 2.487 99 F HA 0.208 5.464 4.527 1.216 0.000 0.364 99 F C 0.359 176.210 175.800 0.086 0.000 1.126 99 F CA -0.560 57.434 58.000 -0.010 0.000 1.135 99 F CB 0.303 39.218 39.000 -0.141 0.000 1.127 99 F HN -0.078 nan 8.300 nan 0.000 0.559 100 N N 3.360 122.046 118.700 -0.024 0.000 2.082 100 N HA 0.041 5.513 4.740 1.219 0.000 0.228 100 N C -1.262 174.185 175.510 -0.105 0.000 1.341 100 N CA 0.116 53.144 53.050 -0.037 0.000 0.873 100 N CB 0.797 39.286 38.487 0.003 0.000 1.137 100 N HN 0.552 nan 8.380 nan 0.000 0.505 101 D N 0.682 121.044 120.400 -0.064 0.000 2.879 101 D HA 0.342 5.714 4.640 1.219 0.000 0.236 101 D C -0.715 175.595 176.300 0.016 0.000 1.171 101 D CA -0.286 53.652 54.000 -0.103 0.000 0.868 101 D CB 3.335 44.155 40.800 0.033 0.000 1.598 101 D HN -0.301 nan 8.370 nan 0.000 0.497 102 V N 2.148 121.918 119.914 -0.239 0.000 2.588 102 V HA 0.379 5.230 4.120 1.219 0.000 0.304 102 V C -1.329 174.477 176.094 -0.480 0.000 1.042 102 V CA -0.684 61.532 62.300 -0.139 0.000 0.877 102 V CB 1.484 33.242 31.823 -0.109 0.000 0.996 102 V HN 0.441 nan 8.190 nan 0.000 0.425 103 Y N 4.618 124.644 120.300 -0.457 0.000 2.376 103 Y HA 0.726 6.007 4.550 1.217 0.000 0.340 103 Y C -0.233 175.290 175.900 -0.627 0.000 0.965 103 Y CA -0.769 56.921 58.100 -0.683 0.000 1.078 103 Y CB 1.881 39.562 38.460 -1.299 0.000 1.193 103 Y HN 0.430 nan 8.280 nan 0.000 0.452 104 L N 4.250 125.304 121.223 -0.283 0.000 2.341 104 L HA 0.777 5.849 4.340 1.219 0.000 0.278 104 L C -0.964 175.812 176.870 -0.157 0.000 1.005 104 L CA -1.090 53.616 54.840 -0.223 0.000 0.818 104 L CB 1.665 43.616 42.059 -0.180 0.000 1.259 104 L HN 0.289 nan 8.230 nan 0.000 0.418 105 V N 1.397 121.226 119.914 -0.141 0.000 2.495 105 V HA 0.729 5.581 4.120 1.219 0.000 0.298 105 V C 0.205 176.255 176.094 -0.075 0.000 1.031 105 V CA -0.340 61.902 62.300 -0.097 0.000 0.871 105 V CB 1.766 33.537 31.823 -0.086 0.000 0.988 105 V HN 0.959 nan 8.190 nan 0.000 0.432 106 T N 0.234 114.751 114.554 -0.062 0.000 2.716 106 T HA 0.511 5.593 4.350 1.219 0.000 0.286 106 T C -0.392 174.261 174.700 -0.078 0.000 1.052 106 T CA -0.820 61.234 62.100 -0.077 0.000 1.024 106 T CB 1.401 70.260 68.868 -0.014 0.000 1.349 106 T HN 0.538 nan 8.240 nan 0.000 0.525 107 H N 0.128 119.226 119.070 0.045 0.000 2.871 107 H HA 0.302 5.590 4.556 1.219 0.000 0.355 107 H C -0.214 175.135 175.328 0.034 0.000 1.092 107 H CA -0.335 55.737 56.048 0.040 0.000 1.420 107 H CB 0.727 30.511 29.762 0.036 0.000 1.400 107 H HN 0.464 nan 8.280 nan 0.000 0.604 108 L N 4.067 125.396 121.223 0.177 0.000 2.281 108 L HA 0.143 5.215 4.340 1.219 0.000 0.285 108 L C -0.167 176.757 176.870 0.091 0.000 1.074 108 L CA -0.238 54.667 54.840 0.108 0.000 0.817 108 L CB 0.292 42.407 42.059 0.094 0.000 1.168 108 L HN 0.436 nan 8.230 nan 0.000 0.434 109 M N 3.036 122.675 119.600 0.063 0.000 2.363 109 M HA 0.369 5.580 4.480 1.219 0.000 0.280 109 M C 1.259 177.575 176.300 0.028 0.000 1.182 109 M CA 0.000 55.323 55.300 0.038 0.000 0.974 109 M CB 0.559 33.175 32.600 0.027 0.000 1.452 109 M HN 0.673 nan 8.290 nan 0.000 0.507 110 G N -0.330 108.479 108.800 0.016 0.000 2.656 110 G HA2 0.485 5.177 3.960 1.219 0.000 0.211 110 G HA3 0.485 5.177 3.960 1.219 0.000 0.211 110 G C 0.103 175.007 174.900 0.007 0.000 1.137 110 G CA 0.679 45.788 45.100 0.014 0.000 0.802 110 G HN 0.853 nan 8.290 nan 0.000 0.527 111 A N 0.030 122.850 122.820 0.001 0.000 2.586 111 A HA 0.560 5.611 4.320 1.219 0.000 0.291 111 A C -1.820 175.756 177.584 -0.012 0.000 1.062 111 A CA -0.282 51.751 52.037 -0.005 0.000 0.666 111 A CB 0.731 19.726 19.000 -0.008 0.000 1.281 111 A HN 0.195 nan 8.150 nan 0.000 0.421 112 D N -0.281 120.109 120.400 -0.017 0.000 2.385 112 D HA 0.473 5.845 4.640 1.219 0.000 0.254 112 D C 0.889 177.171 176.300 -0.030 0.000 1.053 112 D CA -0.742 53.242 54.000 -0.027 0.000 0.992 112 D CB 0.593 41.375 40.800 -0.031 0.000 1.145 112 D HN 0.331 nan 8.370 nan 0.000 0.523 113 L N 0.008 121.206 121.223 -0.043 0.000 2.131 113 L HA -0.146 4.926 4.340 1.219 0.000 0.210 113 L C 1.963 178.818 176.870 -0.024 0.000 1.092 113 L CA 0.913 55.728 54.840 -0.041 0.000 0.759 113 L CB -0.379 41.644 42.059 -0.060 0.000 0.903 113 L HN 0.521 nan 8.230 nan 0.000 0.435 114 N N 0.343 119.031 118.700 -0.021 0.000 2.043 114 N HA -0.225 5.247 4.740 1.219 0.000 0.193 114 N C 1.414 176.929 175.510 0.007 0.000 1.037 114 N CA 1.747 54.800 53.050 0.005 0.000 0.851 114 N CB -0.076 38.416 38.487 0.008 0.000 1.027 114 N HN 0.412 nan 8.380 nan 0.000 0.422 115 N N 1.458 120.157 118.700 -0.002 0.000 2.069 115 N HA -0.172 5.299 4.740 1.219 0.000 0.191 115 N C 1.931 177.438 175.510 -0.004 0.000 1.031 115 N CA 1.168 54.218 53.050 -0.001 0.000 0.852 115 N CB -0.609 37.875 38.487 -0.005 0.000 1.018 115 N HN 0.537 nan 8.380 nan 0.000 0.423 116 I N -1.539 119.024 120.570 -0.013 0.000 2.676 116 I HA -0.022 4.880 4.170 1.219 0.000 0.259 116 I C 1.708 177.812 176.117 -0.021 0.000 1.194 116 I CA 0.606 61.893 61.300 -0.022 0.000 1.473 116 I CB -0.246 37.733 38.000 -0.034 0.000 1.096 116 I HN -0.210 nan 8.210 nan 0.000 0.443 117 V N 2.674 122.583 119.914 -0.008 0.000 2.223 117 V HA -0.296 4.555 4.120 1.219 0.000 0.244 117 V C 2.567 178.663 176.094 0.003 0.000 1.045 117 V CA 2.677 64.978 62.300 0.001 0.000 1.000 117 V CB -1.075 30.758 31.823 0.016 0.000 0.635 117 V HN 0.696 nan 8.190 nan 0.000 0.445 118 K N -1.012 119.393 120.400 0.009 0.000 2.555 118 K HA -0.034 5.018 4.320 1.219 0.000 0.193 118 K C 1.735 178.337 176.600 0.004 0.000 1.032 118 K CA 1.250 57.543 56.287 0.010 0.000 1.004 118 K CB -0.467 32.043 32.500 0.016 0.000 0.804 118 K HN 0.399 nan 8.250 nan 0.000 0.496 119 C N 0.949 120.248 119.300 -0.003 0.000 2.543 119 C HA 0.121 5.313 4.460 1.219 0.000 0.289 119 C C 0.413 175.397 174.990 -0.011 0.000 1.368 119 C CA 0.055 59.069 59.018 -0.006 0.000 1.778 119 C CB 0.133 27.867 27.740 -0.010 0.000 2.155 119 C HN 0.664 nan 8.230 nan 0.000 0.529 120 Q N 0.673 120.459 119.800 -0.023 0.000 2.433 120 Q HA 0.374 5.445 4.340 1.219 0.000 0.279 120 Q C -1.354 174.631 176.000 -0.026 0.000 1.105 120 Q CA -0.552 55.232 55.803 -0.032 0.000 0.815 120 Q CB 1.721 30.420 28.738 -0.065 0.000 1.403 120 Q HN 0.282 nan 8.270 nan 0.000 0.435 121 K N 2.047 122.441 120.400 -0.009 0.000 2.263 121 K HA 0.321 5.373 4.320 1.219 0.000 0.282 121 K C -0.629 175.999 176.600 0.048 0.000 1.089 121 K CA -0.309 55.990 56.287 0.021 0.000 0.907 121 K CB 0.345 32.866 32.500 0.035 0.000 1.148 121 K HN 0.572 nan 8.250 nan 0.000 0.470 122 L N 5.523 126.779 121.223 0.055 0.000 2.385 122 L HA 0.084 5.155 4.340 1.219 0.000 0.281 122 L C 1.004 177.989 176.870 0.192 0.000 1.106 122 L CA -0.317 54.595 54.840 0.119 0.000 0.856 122 L CB 0.568 42.677 42.059 0.084 0.000 1.186 122 L HN 0.817 nan 8.230 nan 0.000 0.453 123 T N -1.715 113.038 114.554 0.331 0.000 2.754 123 T HA -0.004 5.077 4.350 1.219 0.000 0.286 123 T C 0.864 175.653 174.700 0.147 0.000 0.997 123 T CA -0.456 61.755 62.100 0.185 0.000 0.982 123 T CB 1.212 70.141 68.868 0.102 0.000 1.027 123 T HN 0.595 nan 8.240 nan 0.000 0.529 124 D N -0.333 120.125 120.400 0.097 0.000 2.144 124 D HA -0.141 5.231 4.640 1.219 0.000 0.199 124 D C 1.697 178.051 176.300 0.089 0.000 0.984 124 D CA 1.406 55.477 54.000 0.119 0.000 0.834 124 D CB -0.381 40.487 40.800 0.114 0.000 0.955 124 D HN 0.773 nan 8.370 nan 0.000 0.465 125 D N -1.580 118.821 120.400 0.001 0.000 2.178 125 D HA -0.164 5.207 4.640 1.219 0.000 0.201 125 D C 1.586 177.885 176.300 -0.001 0.000 0.980 125 D CA 1.272 55.253 54.000 -0.032 0.000 0.842 125 D CB -0.087 40.638 40.800 -0.124 0.000 0.948 125 D HN 0.441 nan 8.370 nan 0.000 0.472 126 H N -1.312 117.833 119.070 0.126 0.000 2.363 126 H HA 0.014 5.301 4.556 1.219 0.000 0.301 126 H C 2.197 177.606 175.328 0.135 0.000 1.074 126 H CA 1.206 57.339 56.048 0.143 0.000 1.354 126 H CB 0.218 30.045 29.762 0.109 0.000 1.397 126 H HN 0.024 nan 8.280 nan 0.000 0.516 127 V N 0.826 120.888 119.914 0.245 0.000 2.358 127 V HA -0.264 4.588 4.120 1.219 0.000 0.246 127 V C 2.104 178.350 176.094 0.253 0.000 1.047 127 V CA 1.722 64.152 62.300 0.217 0.000 1.035 127 V CB -0.530 31.422 31.823 0.215 0.000 0.658 127 V HN 0.455 nan 8.190 nan 0.000 0.452 128 Q N -1.002 118.908 119.800 0.183 0.000 2.061 128 Q HA -0.237 4.834 4.340 1.219 0.000 0.204 128 Q C 2.181 178.281 176.000 0.167 0.000 0.984 128 Q CA 2.226 58.072 55.803 0.072 0.000 0.846 128 Q CB -0.276 28.371 28.738 -0.152 0.000 0.902 128 Q HN 0.646 nan 8.270 nan 0.000 0.421 129 F N 0.756 120.582 119.950 -0.207 0.000 2.128 129 F HA -0.070 5.190 4.527 1.221 0.000 0.295 129 F C 1.694 177.415 175.800 -0.133 0.000 1.100 129 F CA 0.990 58.700 58.000 -0.485 0.000 1.260 129 F CB -0.296 38.423 39.000 -0.470 0.000 1.009 129 F HN -0.044 nan 8.300 nan 0.000 0.476 130 L N -0.190 120.954 121.223 -0.131 0.000 1.994 130 L HA -0.255 4.817 4.340 1.219 0.000 0.208 130 L C 2.477 179.270 176.870 -0.129 0.000 1.071 130 L CA 0.902 55.622 54.840 -0.201 0.000 0.745 130 L CB -0.791 41.232 42.059 -0.060 0.000 0.892 130 L HN 0.090 nan 8.230 nan 0.000 0.431 131 I N -0.943 119.651 120.570 0.039 0.000 2.315 131 I HA -0.310 4.592 4.170 1.219 0.000 0.248 131 I C 2.526 178.593 176.117 -0.084 0.000 1.117 131 I CA 1.517 62.864 61.300 0.077 0.000 1.404 131 I CB -1.232 36.958 38.000 0.316 0.000 1.071 131 I HN 0.269 nan 8.210 nan 0.000 0.419 132 Y N 2.330 122.489 120.300 -0.235 0.000 2.114 132 Y HA -0.309 4.975 4.550 1.223 0.000 0.282 132 Y C 2.713 178.388 175.900 -0.376 0.000 1.165 132 Y CA 2.047 59.804 58.100 -0.571 0.000 1.148 132 Y CB -0.419 37.833 38.460 -0.346 0.000 0.972 132 Y HN 0.256 nan 8.280 nan 0.000 0.504 133 Q N -0.228 119.323 119.800 -0.415 0.000 2.119 133 Q HA -0.130 4.941 4.340 1.219 0.000 0.201 133 Q C 2.357 178.146 176.000 -0.351 0.000 0.972 133 Q CA 1.870 57.416 55.803 -0.428 0.000 0.847 133 Q CB -0.166 28.315 28.738 -0.427 0.000 0.903 133 Q HN 0.566 nan 8.270 nan 0.000 0.433 134 I N 0.616 121.010 120.570 -0.293 0.000 2.208 134 I HA -0.304 4.598 4.170 1.219 0.000 0.245 134 I C 2.082 178.031 176.117 -0.280 0.000 1.097 134 I CA 1.196 62.352 61.300 -0.241 0.000 1.363 134 I CB -0.206 37.687 38.000 -0.179 0.000 1.051 134 I HN 0.187 nan 8.210 nan 0.000 0.413 135 L N -0.027 120.994 121.223 -0.338 0.000 2.156 135 L HA -0.150 4.921 4.340 1.219 0.000 0.208 135 L C 2.724 179.377 176.870 -0.362 0.000 1.095 135 L CA 1.013 55.652 54.840 -0.336 0.000 0.770 135 L CB -0.483 41.354 42.059 -0.370 0.000 0.914 135 L HN 0.186 nan 8.230 nan 0.000 0.439 136 R N 0.234 120.458 120.500 -0.460 0.000 2.066 136 R HA -0.118 4.953 4.340 1.219 0.000 0.232 136 R C 2.288 178.452 176.300 -0.226 0.000 1.131 136 R CA 1.439 57.331 56.100 -0.347 0.000 0.955 136 R CB -0.468 29.560 30.300 -0.453 0.000 0.851 136 R HN 0.352 nan 8.270 nan 0.000 0.432 137 G N 0.829 109.487 108.800 -0.237 0.000 2.422 137 G HA2 -0.217 4.474 3.960 1.219 0.000 0.218 137 G HA3 -0.217 4.474 3.960 1.219 0.000 0.218 137 G C 1.437 176.121 174.900 -0.360 0.000 1.146 137 G CA 0.506 45.400 45.100 -0.343 0.000 0.769 137 G HN 0.228 nan 8.290 nan 0.000 0.547 138 L N -0.009 120.999 121.223 -0.358 0.000 2.141 138 L HA -0.000 5.071 4.340 1.219 0.000 0.209 138 L C 2.800 179.346 176.870 -0.539 0.000 1.094 138 L CA 1.181 55.706 54.840 -0.525 0.000 0.763 138 L CB -0.287 41.430 42.059 -0.570 0.000 0.908 138 L HN 0.236 nan 8.230 nan 0.000 0.437 139 K N -0.216 119.996 120.400 -0.313 0.000 2.103 139 K HA -0.266 4.785 4.320 1.219 0.000 0.207 139 K C 2.246 178.779 176.600 -0.111 0.000 1.048 139 K CA 1.714 57.906 56.287 -0.157 0.000 0.930 139 K CB -0.208 32.241 32.500 -0.084 0.000 0.716 139 K HN 0.191 nan 8.250 nan 0.000 0.444 140 Y N 1.932 122.034 120.300 -0.330 0.000 2.133 140 Y HA -0.178 5.105 4.550 1.222 0.000 0.287 140 Y C 1.949 177.710 175.900 -0.232 0.000 1.134 140 Y CA 1.954 59.856 58.100 -0.330 0.000 1.133 140 Y CB -0.153 37.866 38.460 -0.735 0.000 0.987 140 Y HN 0.138 nan 8.280 nan 0.000 0.502 141 I N -2.305 118.147 120.570 -0.197 0.000 2.315 141 I HA -0.245 4.656 4.170 1.219 0.000 0.248 141 I C 1.969 178.050 176.117 -0.059 0.000 1.117 141 I CA 1.842 63.014 61.300 -0.214 0.000 1.404 141 I CB -1.040 36.828 38.000 -0.220 0.000 1.071 141 I HN 0.260 nan 8.210 nan 0.000 0.419 142 H N 1.746 120.733 119.070 -0.139 0.000 2.387 142 H HA -0.121 5.163 4.556 1.213 0.000 0.299 142 H C 2.683 177.954 175.328 -0.094 0.000 1.090 142 H CA 1.427 57.424 56.048 -0.084 0.000 1.332 142 H CB 0.079 29.814 29.762 -0.045 0.000 1.386 142 H HN 0.567 nan 8.280 nan 0.000 0.516 143 S N 0.709 116.408 115.700 -0.002 0.000 2.442 143 S HA -0.037 5.164 4.470 1.219 0.000 0.236 143 S C 1.839 176.397 174.600 -0.070 0.000 1.007 143 S CA 0.657 58.831 58.200 -0.044 0.000 0.965 143 S CB 0.053 63.206 63.200 -0.078 0.000 0.773 143 S HN 0.390 nan 8.310 nan 0.000 0.504 144 A N 0.995 123.742 122.820 -0.122 0.000 2.532 144 A HA 0.361 5.413 4.320 1.219 0.000 0.273 144 A C 0.278 177.851 177.584 -0.019 0.000 1.342 144 A CA -0.057 51.928 52.037 -0.087 0.000 0.929 144 A CB -0.462 18.409 19.000 -0.216 0.000 1.051 144 A HN 0.311 nan 8.150 nan 0.000 0.521 145 D N -0.605 119.787 120.400 -0.013 0.000 2.792 145 D HA -0.178 5.194 4.640 1.219 0.000 0.231 145 D C -0.203 176.108 176.300 0.018 0.000 1.160 145 D CA 1.214 55.212 54.000 -0.004 0.000 0.697 145 D CB -1.275 39.533 40.800 0.013 0.000 1.070 145 D HN 0.600 nan 8.370 nan 0.000 0.426 146 I N 0.575 121.144 120.570 -0.001 0.000 2.377 146 I HA 0.364 5.266 4.170 1.219 0.000 0.293 146 I C 0.748 176.913 176.117 0.079 0.000 0.987 146 I CA -0.690 60.623 61.300 0.022 0.000 1.185 146 I CB 1.508 39.457 38.000 -0.084 0.000 1.341 146 I HN -0.169 nan 8.210 nan 0.000 0.455 147 I N 4.822 125.453 120.570 0.101 0.000 2.474 147 I HA 0.210 5.112 4.170 1.219 0.000 0.294 147 I C 1.098 177.351 176.117 0.226 0.000 1.005 147 I CA -0.641 60.747 61.300 0.146 0.000 1.113 147 I CB 1.904 39.962 38.000 0.096 0.000 1.289 147 I HN 0.691 nan 8.210 nan 0.000 0.436 148 H N 6.340 125.535 119.070 0.209 0.000 2.299 148 H HA -0.030 5.256 4.556 1.217 0.000 0.302 148 H C 0.984 176.391 175.328 0.133 0.000 1.078 148 H CA 2.214 58.378 56.048 0.192 0.000 1.323 148 H CB 0.458 30.330 29.762 0.183 0.000 1.381 148 H HN 0.627 nan 8.280 nan 0.000 0.498 149 R N -0.954 119.713 120.500 0.279 0.000 3.749 149 R HA -0.191 4.881 4.340 1.219 0.000 0.476 149 R C -0.334 176.069 176.300 0.172 0.000 0.814 149 R CA 1.365 57.562 56.100 0.163 0.000 1.494 149 R CB -1.428 28.908 30.300 0.061 0.000 2.164 149 R HN 0.373 nan 8.270 nan 0.000 0.473 150 D N 0.295 120.895 120.400 0.334 0.000 3.078 150 D HA 0.229 5.601 4.640 1.219 0.000 0.363 150 D C -0.638 175.890 176.300 0.380 0.000 1.391 150 D CA -0.229 53.930 54.000 0.265 0.000 0.754 150 D CB 0.412 41.269 40.800 0.096 0.000 1.238 150 D HN 0.092 nan 8.370 nan 0.000 0.500 151 L N 2.075 123.460 121.223 0.270 0.000 2.513 151 L HA 0.195 5.266 4.340 1.219 0.000 0.272 151 L C 0.223 177.036 176.870 -0.096 0.000 1.187 151 L CA 0.783 55.530 54.840 -0.155 0.000 0.895 151 L CB 0.193 42.137 42.059 -0.191 0.000 1.147 151 L HN 0.267 nan 8.230 nan 0.000 0.483 152 K N 2.907 123.176 120.400 -0.217 0.000 2.607 152 K HA 0.403 5.454 4.320 1.219 0.000 0.287 152 K C -2.757 173.620 176.600 -0.372 0.000 0.996 152 K CA -1.498 54.512 56.287 -0.462 0.000 0.876 152 K CB 1.160 33.426 32.500 -0.389 0.000 1.496 152 K HN -0.038 nan 8.250 nan 0.000 0.415 153 P HA -0.246 nan 4.420 nan 0.000 0.217 153 P C 1.198 178.416 177.300 -0.137 0.000 1.148 153 P CA 1.942 64.908 63.100 -0.224 0.000 0.828 153 P CB 0.077 31.681 31.700 -0.161 0.000 0.783 154 S N -0.820 114.803 115.700 -0.128 0.000 2.489 154 S HA -0.068 5.133 4.470 1.219 0.000 0.228 154 S C 1.221 175.781 174.600 -0.066 0.000 0.995 154 S CA 0.716 58.869 58.200 -0.078 0.000 0.934 154 S CB -1.216 61.944 63.200 -0.066 0.000 0.771 154 S HN 0.220 nan 8.310 nan 0.000 0.522 155 N N 0.923 119.580 118.700 -0.072 0.000 2.273 155 N HA 0.280 5.751 4.740 1.219 0.000 0.231 155 N C -0.612 174.870 175.510 -0.047 0.000 1.134 155 N CA -0.334 52.695 53.050 -0.035 0.000 0.856 155 N CB -0.212 38.293 38.487 0.030 0.000 1.068 155 N HN 0.374 nan 8.380 nan 0.000 0.510 156 L N 0.729 121.907 121.223 -0.075 0.000 2.294 156 L HA 0.741 5.812 4.340 1.219 0.000 0.283 156 L C -0.330 176.507 176.870 -0.055 0.000 1.015 156 L CA -0.996 53.798 54.840 -0.076 0.000 0.831 156 L CB 1.458 43.453 42.059 -0.106 0.000 1.217 156 L HN 0.124 nan 8.230 nan 0.000 0.420 157 A N 3.747 126.545 122.820 -0.037 0.000 2.324 157 A HA 0.871 5.922 4.320 1.219 0.000 0.330 157 A C -0.533 177.030 177.584 -0.034 0.000 1.165 157 A CA -0.542 51.479 52.037 -0.026 0.000 0.813 157 A CB 1.733 20.731 19.000 -0.004 0.000 1.197 157 A HN 0.557 nan 8.150 nan 0.000 0.484 158 V N 0.376 120.272 119.914 -0.029 0.000 2.888 158 V HA 0.626 5.478 4.120 1.219 0.000 0.309 158 V C -0.920 175.166 176.094 -0.013 0.000 1.114 158 V CA -1.170 61.110 62.300 -0.033 0.000 0.940 158 V CB 1.795 33.591 31.823 -0.044 0.000 1.021 158 V HN 0.803 nan 8.190 nan 0.000 0.426 159 N N 2.181 120.878 118.700 -0.005 0.000 2.448 159 N HA 0.403 5.874 4.740 1.219 0.000 0.274 159 N C 0.979 176.500 175.510 0.018 0.000 1.239 159 N CA -0.378 52.676 53.050 0.008 0.000 0.982 159 N CB 0.835 39.327 38.487 0.008 0.000 1.199 159 N HN 0.827 nan 8.380 nan 0.000 0.576 160 E N -0.202 120.010 120.200 0.021 0.000 2.150 160 E HA -0.115 4.966 4.350 1.219 0.000 0.193 160 E C -0.171 176.457 176.600 0.046 0.000 0.985 160 E CA 0.668 57.083 56.400 0.024 0.000 0.814 160 E CB 0.015 29.727 29.700 0.020 0.000 0.752 160 E HN 0.468 nan 8.360 nan 0.000 0.466 164 L N 2.054 123.181 121.223 -0.159 0.000 2.342 164 L HA 0.665 5.736 4.340 1.219 0.000 0.271 164 L C -1.494 175.315 176.870 -0.100 0.000 1.008 164 L CA -0.392 54.363 54.840 -0.142 0.000 0.818 164 L CB 1.203 43.135 42.059 -0.211 0.000 1.296 164 L HN 0.420 nan 8.230 nan 0.000 0.427 165 K N 4.976 125.341 120.400 -0.059 0.000 2.422 165 K HA 0.532 5.583 4.320 1.219 0.000 0.251 165 K C -1.338 175.260 176.600 -0.003 0.000 0.933 165 K CA -0.683 55.592 56.287 -0.019 0.000 0.798 165 K CB 2.548 35.063 32.500 0.026 0.000 1.238 165 K HN 0.501 nan 8.250 nan 0.000 0.428 166 I N 4.065 124.648 120.570 0.022 0.000 2.395 166 I HA 0.236 5.137 4.170 1.219 0.000 0.289 166 I C -0.210 176.051 176.117 0.241 0.000 1.023 166 I CA -0.540 60.804 61.300 0.073 0.000 1.350 166 I CB 0.421 38.442 38.000 0.035 0.000 1.409 166 I HN 0.266 nan 8.210 nan 0.000 0.507 167 L N 5.015 126.359 121.223 0.201 0.000 2.322 167 L HA 0.508 5.579 4.340 1.219 0.000 0.269 167 L C 0.001 176.963 176.870 0.152 0.000 1.012 167 L CA -0.770 54.161 54.840 0.151 0.000 0.815 167 L CB 1.192 43.270 42.059 0.032 0.000 1.295 167 L HN 0.570 nan 8.230 nan 0.000 0.438 168 D N 0.029 120.305 120.400 -0.207 0.000 3.012 168 D HA -0.209 5.163 4.640 1.219 0.000 0.222 168 D C -0.152 175.859 176.300 -0.481 0.000 1.167 168 D CA 0.967 54.762 54.000 -0.343 0.000 0.854 168 D CB -1.540 39.140 40.800 -0.200 0.000 1.107 168 D HN 0.397 nan 8.370 nan 0.000 0.421 169 F N -1.279 118.594 119.950 -0.128 0.000 2.589 169 F HA 0.391 5.641 4.527 1.205 0.000 0.352 169 F C 1.849 177.507 175.800 -0.237 0.000 1.168 169 F CA -0.033 57.805 58.000 -0.269 0.000 1.353 169 F CB 0.152 39.243 39.000 0.151 0.000 1.116 169 F HN 0.040 nan 8.300 nan 0.000 0.608 170 G N 1.672 110.456 108.800 -0.026 0.000 2.175 170 G HA2 -0.291 4.400 3.960 1.219 0.000 0.265 170 G HA3 -0.291 4.400 3.960 1.219 0.000 0.265 170 G C 0.518 175.400 174.900 -0.031 0.000 0.979 170 G CA 0.604 45.725 45.100 0.035 0.000 0.663 170 G HN 0.718 nan 8.290 nan 0.000 0.533 171 L N -0.519 120.621 121.223 -0.140 0.000 2.357 171 L HA 0.460 5.531 4.340 1.219 0.000 0.211 171 L C 2.272 179.128 176.870 -0.023 0.000 1.075 171 L CA 0.630 55.423 54.840 -0.078 0.000 0.830 171 L CB -0.616 41.328 42.059 -0.191 0.000 0.996 171 L HN 0.428 nan 8.230 nan 0.000 0.467 185 T N 0.308 114.718 114.554 -0.240 0.000 2.833 185 T HA -0.150 4.931 4.350 1.219 0.000 0.269 185 T C 2.014 176.745 174.700 0.051 0.000 1.054 185 T CA 2.249 64.335 62.100 -0.023 0.000 1.135 185 T CB -0.392 68.460 68.868 -0.026 0.000 0.869 185 T HN 0.753 nan 8.240 nan 0.000 0.466 186 R N -0.694 119.778 120.500 -0.046 0.000 2.152 186 R HA -0.122 4.950 4.340 1.219 0.000 0.232 186 R C 1.803 178.205 176.300 0.170 0.000 1.117 186 R CA 1.481 57.596 56.100 0.025 0.000 0.981 186 R CB -0.601 29.713 30.300 0.024 0.000 0.870 186 R HN 0.406 nan 8.270 nan 0.000 0.451 187 W N 0.382 121.664 121.300 -0.029 0.000 2.421 187 W HA -0.091 5.300 4.660 1.219 0.000 0.270 187 W C 0.731 177.031 176.519 -0.364 0.000 1.233 187 W CA 0.513 57.715 57.345 -0.239 0.000 1.226 187 W CB -0.576 28.602 29.460 -0.471 0.000 1.121 187 W HN 0.210 nan 8.180 nan 0.000 0.579 188 Y N -1.067 119.459 120.300 0.377 0.000 2.557 188 Y HA 0.290 5.573 4.550 1.220 0.000 0.247 188 Y C 1.121 177.243 175.900 0.370 0.000 1.164 188 Y CA -0.705 57.603 58.100 0.348 0.000 1.218 188 Y CB -0.214 38.383 38.460 0.230 0.000 1.210 188 Y HN -0.420 nan 8.280 nan 0.000 0.529 189 R N 1.569 122.265 120.500 0.327 0.000 2.390 189 R HA 0.503 5.574 4.340 1.219 0.000 0.291 189 R C 0.251 176.498 176.300 -0.089 0.000 1.070 189 R CA -0.267 55.906 56.100 0.123 0.000 1.014 189 R CB 0.904 31.170 30.300 -0.057 0.000 1.007 189 R HN 0.182 nan 8.270 nan 0.000 0.466 190 A N 5.402 128.072 122.820 -0.251 0.000 2.511 190 A HA 0.141 5.192 4.320 1.219 0.000 0.242 190 A C -1.268 175.844 177.584 -0.787 0.000 1.069 190 A CA -1.116 50.418 52.037 -0.839 0.000 0.763 190 A CB 0.079 18.866 19.000 -0.355 0.000 1.001 190 A HN 0.510 nan 8.150 nan 0.000 0.498 191 P HA -0.209 nan 4.420 nan 0.000 0.219 191 P C 1.060 177.729 177.300 -1.051 0.000 1.146 191 P CA 1.560 64.088 63.100 -0.953 0.000 0.808 191 P CB 0.106 31.264 31.700 -0.905 0.000 0.779 192 E N 1.041 120.825 120.200 -0.694 0.000 2.274 192 E HA -0.113 4.968 4.350 1.219 0.000 0.194 192 E C 1.937 178.318 176.600 -0.365 0.000 0.996 192 E CA 0.964 57.081 56.400 -0.472 0.000 0.840 192 E CB -0.899 28.789 29.700 -0.021 0.000 0.772 192 E HN 0.408 nan 8.360 nan 0.000 0.491 193 I N -2.875 117.454 120.570 -0.401 0.000 3.462 193 I HA 0.175 5.077 4.170 1.219 0.000 0.290 193 I C 2.713 178.614 176.117 -0.360 0.000 1.236 193 I CA 0.038 61.093 61.300 -0.409 0.000 1.418 193 I CB -0.216 37.500 38.000 -0.474 0.000 1.102 193 I HN -0.110 nan 8.210 nan 0.000 0.441 194 M N 1.319 120.664 119.600 -0.426 0.000 2.229 194 M HA 0.008 5.220 4.480 1.219 0.000 0.264 194 M C 1.474 177.553 176.300 -0.368 0.000 1.063 194 M CA 1.924 56.956 55.300 -0.447 0.000 1.114 194 M CB 0.166 32.393 32.600 -0.622 0.000 1.387 194 M HN 0.332 nan 8.290 nan 0.000 0.420 195 L N -1.519 119.433 121.223 -0.450 0.000 2.731 195 L HA 0.213 5.284 4.340 1.219 0.000 0.240 195 L C 0.742 177.517 176.870 -0.159 0.000 1.120 195 L CA -0.099 54.544 54.840 -0.328 0.000 0.913 195 L CB -0.244 41.464 42.059 -0.585 0.000 1.213 195 L HN 0.418 nan 8.230 nan 0.000 0.515 196 N N 0.551 119.147 118.700 -0.173 0.000 2.727 196 N HA -0.236 5.236 4.740 1.219 0.000 0.249 196 N C 0.683 176.269 175.510 0.128 0.000 1.048 196 N CA 0.604 53.636 53.050 -0.031 0.000 0.714 196 N CB -0.335 38.145 38.487 -0.011 0.000 0.959 196 N HN 0.693 nan 8.380 nan 0.000 0.544 197 W N 0.577 121.858 121.300 -0.032 0.000 2.872 197 W HA 0.313 5.705 4.660 1.219 0.000 0.266 197 W C 0.454 176.976 176.519 0.005 0.000 1.276 197 W CA 0.318 57.655 57.345 -0.014 0.000 1.471 197 W CB -0.444 29.001 29.460 -0.026 0.000 1.071 197 W HN 0.207 nan 8.180 nan 0.000 0.619 198 M N 1.227 121.124 119.600 0.495 0.000 2.618 198 M HA 0.396 5.607 4.480 1.219 0.000 0.281 198 M C 0.027 176.461 176.300 0.223 0.000 1.267 198 M CA -1.047 54.411 55.300 0.264 0.000 0.845 198 M CB 1.824 34.516 32.600 0.152 0.000 1.732 198 M HN 0.098 nan 8.290 nan 0.000 0.461 199 H N 1.130 120.293 119.070 0.155 0.000 3.001 199 H HA 0.180 5.467 4.556 1.218 0.000 0.334 199 H C -1.826 173.614 175.328 0.187 0.000 1.034 199 H CA 0.289 56.425 56.048 0.145 0.000 1.420 199 H CB -0.086 29.711 29.762 0.059 0.000 1.405 199 H HN 0.780 nan 8.280 nan 0.000 0.593 200 Y N 2.567 122.869 120.300 0.004 0.000 2.528 200 Y HA 0.470 5.751 4.550 1.218 0.000 0.335 200 Y C -0.512 175.397 175.900 0.015 0.000 1.093 200 Y CA -1.178 56.890 58.100 -0.054 0.000 1.134 200 Y CB 1.224 39.662 38.460 -0.037 0.000 1.253 200 Y HN 0.883 nan 8.280 nan 0.000 0.478 201 N N 0.318 118.970 118.700 -0.079 0.000 3.479 201 N HA 0.198 5.669 4.740 1.219 0.000 0.336 201 N C -0.076 175.395 175.510 -0.065 0.000 1.623 201 N CA -0.948 52.008 53.050 -0.155 0.000 0.759 201 N CB 1.158 39.609 38.487 -0.061 0.000 2.016 201 N HN 0.725 nan 8.380 nan 0.000 0.637 202 Q N -0.119 119.585 119.800 -0.160 0.000 2.297 202 Q HA -0.114 4.957 4.340 1.219 0.000 0.208 202 Q C 1.605 177.551 176.000 -0.090 0.000 0.981 202 Q CA 2.246 57.844 55.803 -0.341 0.000 0.876 202 Q CB -0.390 27.920 28.738 -0.713 0.000 0.921 202 Q HN 0.771 nan 8.270 nan 0.000 0.446 203 T N -2.176 112.406 114.554 0.047 0.000 3.163 203 T HA -0.028 5.054 4.350 1.219 0.000 0.260 203 T C 1.847 176.675 174.700 0.213 0.000 1.156 203 T CA 0.685 62.879 62.100 0.157 0.000 1.072 203 T CB -0.460 68.493 68.868 0.142 0.000 0.937 203 T HN 0.262 nan 8.240 nan 0.000 0.528 204 V N 0.180 120.212 119.914 0.197 0.000 2.469 204 V HA -0.168 4.684 4.120 1.219 0.000 0.251 204 V C 2.042 178.301 176.094 0.275 0.000 1.064 204 V CA 1.976 64.405 62.300 0.214 0.000 1.066 204 V CB -0.784 31.145 31.823 0.177 0.000 0.667 204 V HN 0.266 nan 8.190 nan 0.000 0.461 205 D N 0.575 121.140 120.400 0.275 0.000 2.183 205 D HA -0.026 5.346 4.640 1.219 0.000 0.203 205 D C 2.206 178.645 176.300 0.231 0.000 0.969 205 D CA 1.299 55.460 54.000 0.270 0.000 0.842 205 D CB -0.105 40.895 40.800 0.334 0.000 0.957 205 D HN 0.433 nan 8.370 nan 0.000 0.484 206 I N 0.432 121.152 120.570 0.249 0.000 2.315 206 I HA -0.210 4.692 4.170 1.219 0.000 0.248 206 I C 2.372 178.612 176.117 0.206 0.000 1.117 206 I CA 0.640 62.054 61.300 0.191 0.000 1.404 206 I CB -1.053 37.058 38.000 0.185 0.000 1.071 206 I HN 0.271 nan 8.210 nan 0.000 0.419 207 W N 2.378 123.752 121.300 0.124 0.000 2.318 207 W HA -0.259 5.131 4.660 1.217 0.000 0.313 207 W C 2.516 179.132 176.519 0.162 0.000 1.221 207 W CA 2.068 59.498 57.345 0.141 0.000 1.266 207 W CB -0.285 29.252 29.460 0.127 0.000 1.150 207 W HN 0.127 nan 8.180 nan 0.000 0.496 208 S N 0.750 116.666 115.700 0.360 0.000 2.368 208 S HA -0.189 5.013 4.470 1.219 0.000 0.225 208 S C 1.853 176.524 174.600 0.120 0.000 1.030 208 S CA 1.668 60.039 58.200 0.285 0.000 0.999 208 S CB -0.857 62.498 63.200 0.259 0.000 0.844 208 S HN 0.137 nan 8.310 nan 0.000 0.459 209 V N 1.948 121.899 119.914 0.062 0.000 2.295 209 V HA -0.158 4.694 4.120 1.219 0.000 0.246 209 V C 2.692 178.768 176.094 -0.030 0.000 1.049 209 V CA 1.964 64.267 62.300 0.006 0.000 1.024 209 V CB -1.605 30.220 31.823 0.003 0.000 0.648 209 V HN 0.591 nan 8.190 nan 0.000 0.447 210 G N -1.062 107.687 108.800 -0.085 0.000 2.440 210 G HA2 -0.294 4.398 3.960 1.219 0.000 0.218 210 G HA3 -0.294 4.398 3.960 1.219 0.000 0.218 210 G C 1.731 176.511 174.900 -0.201 0.000 1.154 210 G CA 1.429 46.421 45.100 -0.180 0.000 0.767 210 G HN 0.546 nan 8.290 nan 0.000 0.552 211 C N 0.194 119.388 119.300 -0.176 0.000 2.425 211 C HA 0.075 5.267 4.460 1.219 0.000 0.277 211 C C 2.843 177.878 174.990 0.076 0.000 1.280 211 C CA 0.434 59.407 59.018 -0.075 0.000 1.744 211 C CB -0.973 26.830 27.740 0.105 0.000 1.989 211 C HN 0.473 nan 8.230 nan 0.000 0.491 212 I N 0.379 121.023 120.570 0.124 0.000 2.202 212 I HA -0.257 4.644 4.170 1.219 0.000 0.242 212 I C 2.665 178.793 176.117 0.018 0.000 1.091 212 I CA 1.624 62.978 61.300 0.090 0.000 1.368 212 I CB -0.447 37.551 38.000 -0.003 0.000 1.058 212 I HN 0.334 nan 8.210 nan 0.000 0.410 213 M N 0.693 120.276 119.600 -0.029 0.000 2.149 213 M HA -0.230 4.981 4.480 1.219 0.000 0.261 213 M C 2.369 178.602 176.300 -0.111 0.000 1.064 213 M CA 2.151 57.417 55.300 -0.057 0.000 1.102 213 M CB -0.115 32.434 32.600 -0.085 0.000 1.369 213 M HN 0.281 nan 8.290 nan 0.000 0.408 214 A N -0.145 122.580 122.820 -0.159 0.000 1.902 214 A HA -0.236 4.816 4.320 1.219 0.000 0.217 214 A C 1.935 179.501 177.584 -0.030 0.000 1.181 214 A CA 2.038 53.981 52.037 -0.158 0.000 0.623 214 A CB -0.863 18.058 19.000 -0.132 0.000 0.818 214 A HN 0.707 nan 8.150 nan 0.000 0.443 215 E N -0.169 120.023 120.200 -0.013 0.000 2.106 215 E HA -0.128 4.954 4.350 1.219 0.000 0.192 215 E C 1.884 178.500 176.600 0.026 0.000 0.984 215 E CA 0.961 57.373 56.400 0.020 0.000 0.806 215 E CB -0.184 29.569 29.700 0.088 0.000 0.750 215 E HN 0.647 nan 8.360 nan 0.000 0.458 216 L N 0.400 121.637 121.223 0.023 0.000 2.141 216 L HA -0.156 4.916 4.340 1.219 0.000 0.209 216 L C 2.389 179.281 176.870 0.036 0.000 1.094 216 L CA 0.659 55.518 54.840 0.032 0.000 0.763 216 L CB -0.287 41.796 42.059 0.040 0.000 0.908 216 L HN 0.240 nan 8.230 nan 0.000 0.437 217 L N -0.657 120.577 121.223 0.020 0.000 2.131 217 L HA -0.096 4.975 4.340 1.219 0.000 0.206 217 L C 2.619 179.515 176.870 0.043 0.000 1.087 217 L CA 1.637 56.493 54.840 0.027 0.000 0.767 217 L CB -0.571 41.478 42.059 -0.017 0.000 0.917 217 L HN 0.396 nan 8.230 nan 0.000 0.441 218 T N -4.756 109.824 114.554 0.043 0.000 3.015 218 T HA 0.216 5.297 4.350 1.219 0.000 0.250 218 T C 1.522 176.227 174.700 0.008 0.000 1.057 218 T CA 0.503 62.621 62.100 0.031 0.000 1.066 218 T CB 0.590 69.474 68.868 0.026 0.000 0.959 218 T HN 0.371 nan 8.240 nan 0.000 0.488 219 G N 1.746 110.553 108.800 0.012 0.000 2.155 219 G HA2 -0.246 4.446 3.960 1.219 0.000 0.257 219 G HA3 -0.246 4.446 3.960 1.219 0.000 0.257 219 G C 0.033 174.929 174.900 -0.007 0.000 0.983 219 G CA 0.121 45.226 45.100 0.008 0.000 0.676 219 G HN 0.741 nan 8.290 nan 0.000 0.528 220 R N -0.393 120.091 120.500 -0.027 0.000 2.725 220 R HA 0.527 5.598 4.340 1.219 0.000 0.277 220 R C -0.292 175.950 176.300 -0.096 0.000 0.987 220 R CA -0.625 55.435 56.100 -0.067 0.000 0.901 220 R CB 1.232 31.473 30.300 -0.098 0.000 1.207 220 R HN 0.122 nan 8.270 nan 0.000 0.463 221 T N 2.913 117.378 114.554 -0.147 0.000 2.902 221 T HA -0.019 5.063 4.350 1.219 0.000 0.301 221 T C 1.278 175.781 174.700 -0.328 0.000 1.012 221 T CA -0.160 61.799 62.100 -0.234 0.000 1.151 221 T CB 0.566 69.166 68.868 -0.447 0.000 0.946 221 T HN 0.337 nan 8.240 nan 0.000 0.542 222 L N 2.761 123.750 121.223 -0.391 0.000 2.056 222 L HA 0.209 5.280 4.340 1.219 0.000 0.207 222 L C 0.169 176.606 176.870 -0.722 0.000 1.078 222 L CA 1.771 56.226 54.840 -0.641 0.000 0.749 222 L CB -0.181 41.337 42.059 -0.901 0.000 0.901 222 L HN 0.620 nan 8.230 nan 0.000 0.433 223 F N 0.843 120.633 119.950 -0.267 0.000 2.660 223 F HA 0.395 5.653 4.527 1.218 0.000 0.352 223 F C -2.168 173.340 175.800 -0.485 0.000 1.257 223 F CA -2.767 55.083 58.000 -0.250 0.000 1.200 223 F CB 0.294 39.244 39.000 -0.083 0.000 1.473 223 F HN -0.002 nan 8.300 nan 0.000 0.561 224 P HA 0.175 nan 4.420 nan 0.000 0.225 224 P C 0.576 177.619 177.300 -0.429 0.000 1.813 224 P CA 0.230 62.653 63.100 -1.128 0.000 1.013 224 P CB 0.449 31.562 31.700 -0.979 0.000 1.961 225 G N 1.189 109.926 108.800 -0.104 0.000 2.483 225 G HA2 0.250 4.942 3.960 1.219 0.000 0.248 225 G HA3 0.250 4.942 3.960 1.219 0.000 0.248 225 G C 1.103 176.154 174.900 0.252 0.000 1.248 225 G CA -0.220 44.943 45.100 0.105 0.000 0.838 225 G HN 0.316 nan 8.290 nan 0.000 0.566 226 T N -2.082 112.569 114.554 0.161 0.000 3.100 226 T HA 0.235 5.317 4.350 1.219 0.000 0.253 226 T C 0.319 175.099 174.700 0.134 0.000 1.118 226 T CA 0.741 62.937 62.100 0.161 0.000 1.058 226 T CB -0.304 68.625 68.868 0.101 0.000 0.953 226 T HN 0.768 nan 8.240 nan 0.000 0.515 227 D N -2.192 118.288 120.400 0.133 0.000 2.769 227 D HA 0.164 5.535 4.640 1.219 0.000 0.309 227 D C 0.285 176.681 176.300 0.161 0.000 1.315 227 D CA -0.914 53.163 54.000 0.128 0.000 0.780 227 D CB -0.060 40.776 40.800 0.060 0.000 1.312 227 D HN -0.011 nan 8.370 nan 0.000 0.437 228 H N -0.694 118.351 119.070 -0.042 0.000 2.426 228 H HA -0.094 5.193 4.556 1.219 0.000 0.298 228 H C 1.254 176.522 175.328 -0.100 0.000 1.107 228 H CA 1.112 57.107 56.048 -0.088 0.000 1.298 228 H CB 0.193 29.878 29.762 -0.127 0.000 1.377 228 H HN 0.280 nan 8.280 nan 0.000 0.519 229 I N 0.415 121.010 120.570 0.041 0.000 2.339 229 I HA -0.174 4.727 4.170 1.219 0.000 0.245 229 I C 2.195 178.344 176.117 0.053 0.000 1.096 229 I CA 1.017 62.318 61.300 0.001 0.000 1.408 229 I CB -0.836 37.149 38.000 -0.026 0.000 1.092 229 I HN 0.193 nan 8.210 nan 0.000 0.423 230 D N 0.589 121.022 120.400 0.055 0.000 2.182 230 D HA -0.265 5.107 4.640 1.219 0.000 0.201 230 D C 2.117 178.435 176.300 0.031 0.000 0.986 230 D CA 1.287 55.319 54.000 0.052 0.000 0.847 230 D CB 0.170 41.004 40.800 0.056 0.000 0.942 230 D HN 0.146 nan 8.370 nan 0.000 0.467 231 Q N -0.160 119.652 119.800 0.020 0.000 2.020 231 Q HA -0.098 4.973 4.340 1.219 0.000 0.202 231 Q C 2.036 177.972 176.000 -0.107 0.000 0.982 231 Q CA 1.246 57.035 55.803 -0.023 0.000 0.838 231 Q CB -0.726 27.991 28.738 -0.036 0.000 0.899 231 Q HN 0.402 nan 8.270 nan 0.000 0.423 232 L N 0.617 121.778 121.223 -0.102 0.000 2.131 232 L HA -0.106 4.965 4.340 1.219 0.000 0.210 232 L C 2.124 178.982 176.870 -0.021 0.000 1.092 232 L CA 2.012 56.792 54.840 -0.100 0.000 0.759 232 L CB -0.609 41.426 42.059 -0.040 0.000 0.903 232 L HN 0.246 nan 8.230 nan 0.000 0.435 233 K N -0.683 119.733 120.400 0.027 0.000 2.026 233 K HA -0.150 4.902 4.320 1.219 0.000 0.208 233 K C 2.092 178.698 176.600 0.010 0.000 1.048 233 K CA 1.725 58.039 56.287 0.046 0.000 0.929 233 K CB -0.212 32.327 32.500 0.064 0.000 0.713 233 K HN 0.413 nan 8.250 nan 0.000 0.439 234 L N 0.725 121.940 121.223 -0.013 0.000 2.083 234 L HA -0.171 4.900 4.340 1.219 0.000 0.209 234 L C 2.328 179.160 176.870 -0.064 0.000 1.083 234 L CA 0.966 55.820 54.840 0.024 0.000 0.752 234 L CB -0.295 41.820 42.059 0.093 0.000 0.899 234 L HN 0.244 nan 8.230 nan 0.000 0.433 235 I N -0.357 119.999 120.570 -0.357 0.000 2.202 235 I HA -0.290 4.611 4.170 1.219 0.000 0.242 235 I C 2.307 178.375 176.117 -0.082 0.000 1.091 235 I CA 1.291 62.248 61.300 -0.573 0.000 1.368 235 I CB -0.156 37.514 38.000 -0.551 0.000 1.058 235 I HN 0.209 nan 8.210 nan 0.000 0.410 236 L N 0.058 121.280 121.223 -0.002 0.000 2.201 236 L HA -0.135 4.937 4.340 1.219 0.000 0.212 236 L C 2.634 179.554 176.870 0.084 0.000 1.105 236 L CA 0.829 55.715 54.840 0.077 0.000 0.775 236 L CB -0.556 41.552 42.059 0.081 0.000 0.913 236 L HN 0.206 nan 8.230 nan 0.000 0.440 237 R N 0.125 120.666 120.500 0.069 0.000 2.120 237 R HA -0.182 4.890 4.340 1.219 0.000 0.234 237 R C 2.153 178.508 176.300 0.092 0.000 1.123 237 R CA 1.240 57.382 56.100 0.069 0.000 0.975 237 R CB 0.031 30.365 30.300 0.056 0.000 0.866 237 R HN 0.221 nan 8.270 nan 0.000 0.446 238 L N -0.384 120.927 121.223 0.148 0.000 2.189 238 L HA -0.024 5.048 4.340 1.219 0.000 0.199 238 L C 1.992 179.018 176.870 0.260 0.000 1.074 238 L CA 1.123 56.060 54.840 0.163 0.000 0.783 238 L CB 0.060 42.254 42.059 0.225 0.000 0.955 238 L HN 0.051 nan 8.230 nan 0.000 0.460 239 V N -2.101 117.994 119.914 0.301 0.000 3.052 239 V HA 0.501 5.352 4.120 1.219 0.000 0.254 239 V C 1.014 177.246 176.094 0.231 0.000 1.100 239 V CA 0.298 62.810 62.300 0.352 0.000 1.112 239 V CB -1.313 30.750 31.823 0.400 0.000 0.738 239 V HN 0.643 nan 8.190 nan 0.000 0.469 240 G N 1.076 109.977 108.800 0.169 0.000 2.719 240 G HA2 -0.024 4.668 3.960 1.219 0.000 0.686 240 G HA3 -0.024 4.668 3.960 1.219 0.000 0.686 240 G C -0.263 174.692 174.900 0.092 0.000 1.201 240 G CA -0.338 44.829 45.100 0.112 0.000 0.768 240 G HN 1.341 nan 8.290 nan 0.000 0.629 241 T N 0.840 115.427 114.554 0.056 0.000 2.937 241 T HA 0.485 5.566 4.350 1.219 0.000 0.316 241 T C -1.886 172.819 174.700 0.008 0.000 1.079 241 T CA -0.428 61.690 62.100 0.030 0.000 1.131 241 T CB 0.875 69.743 68.868 0.001 0.000 1.000 241 T HN 0.525 nan 8.240 nan 0.000 0.549 242 P HA 0.262 nan 4.420 nan 0.000 0.264 242 P C 0.809 178.074 177.300 -0.058 0.000 1.193 242 P CA 0.008 63.068 63.100 -0.067 0.000 0.763 242 P CB 0.189 31.780 31.700 -0.181 0.000 0.810 243 G N 1.874 110.652 108.800 -0.037 0.000 2.489 243 G HA2 0.311 5.003 3.960 1.219 0.000 0.271 243 G HA3 0.311 5.003 3.960 1.219 0.000 0.271 243 G C 1.129 176.002 174.900 -0.045 0.000 1.427 243 G CA 0.101 45.182 45.100 -0.032 0.000 1.057 243 G HN 0.449 nan 8.290 nan 0.000 0.532 244 A N -1.247 121.553 122.820 -0.034 0.000 1.930 244 A HA 0.021 5.073 4.320 1.219 0.000 0.217 244 A C 2.142 179.704 177.584 -0.036 0.000 1.175 244 A CA 1.821 53.837 52.037 -0.036 0.000 0.627 244 A CB -0.340 18.645 19.000 -0.024 0.000 0.815 244 A HN 0.491 nan 8.150 nan 0.000 0.443 245 E N -0.508 119.676 120.200 -0.026 0.000 2.150 245 E HA -0.127 4.955 4.350 1.219 0.000 0.193 245 E C 1.866 178.449 176.600 -0.029 0.000 0.985 245 E CA 0.854 57.242 56.400 -0.019 0.000 0.814 245 E CB -0.373 29.323 29.700 -0.007 0.000 0.752 245 E HN 0.518 nan 8.360 nan 0.000 0.466 246 L N 0.454 121.648 121.223 -0.047 0.000 2.095 246 L HA 0.011 5.082 4.340 1.219 0.000 0.204 246 L C 2.145 178.939 176.870 -0.126 0.000 1.080 246 L CA 1.121 55.915 54.840 -0.077 0.000 0.759 246 L CB -0.527 41.477 42.059 -0.090 0.000 0.914 246 L HN 0.029 nan 8.230 nan 0.000 0.439 247 L N -0.493 120.653 121.223 -0.128 0.000 2.127 247 L HA -0.249 4.822 4.340 1.219 0.000 0.211 247 L C 2.462 179.271 176.870 -0.101 0.000 1.089 247 L CA 1.280 56.033 54.840 -0.145 0.000 0.757 247 L CB -0.544 41.447 42.059 -0.115 0.000 0.899 247 L HN 0.263 nan 8.230 nan 0.000 0.434 248 K N 0.132 120.493 120.400 -0.065 0.000 2.211 248 K HA -0.171 4.881 4.320 1.219 0.000 0.204 248 K C 1.632 178.215 176.600 -0.028 0.000 1.047 248 K CA 1.111 57.375 56.287 -0.038 0.000 0.935 248 K CB -0.025 32.461 32.500 -0.023 0.000 0.728 248 K HN 0.315 nan 8.250 nan 0.000 0.452 249 K N 0.409 120.789 120.400 -0.034 0.000 2.404 249 K HA 0.137 5.188 4.320 1.219 0.000 0.194 249 K C 0.155 176.752 176.600 -0.005 0.000 1.023 249 K CA 0.205 56.495 56.287 0.005 0.000 1.094 249 K CB 0.352 32.872 32.500 0.034 0.000 0.841 249 K HN 0.118 nan 8.250 nan 0.000 0.523 250 I N 2.007 122.537 120.570 -0.066 0.000 2.297 250 I HA -0.040 4.862 4.170 1.219 0.000 0.291 250 I C 1.297 177.407 176.117 -0.010 0.000 1.033 250 I CA -0.186 61.067 61.300 -0.078 0.000 1.253 250 I CB 1.612 39.485 38.000 -0.211 0.000 1.396 250 I HN 0.063 nan 8.210 nan 0.000 0.476 251 S N 2.575 118.298 115.700 0.040 0.000 2.395 251 S HA -0.063 5.138 4.470 1.219 0.000 0.225 251 S C 1.122 175.749 174.600 0.045 0.000 1.027 251 S CA -0.046 58.182 58.200 0.046 0.000 0.965 251 S CB -0.042 63.198 63.200 0.066 0.000 0.812 251 S HN 0.596 nan 8.310 nan 0.000 0.482 252 S N 1.323 117.062 115.700 0.065 0.000 2.505 252 S HA 0.170 5.372 4.470 1.219 0.000 0.276 252 S C 0.960 175.591 174.600 0.051 0.000 1.274 252 S CA -0.550 57.691 58.200 0.068 0.000 1.053 252 S CB 0.837 64.098 63.200 0.102 0.000 0.919 252 S HN 0.492 nan 8.310 nan 0.000 0.490 253 E N 3.136 123.361 120.200 0.042 0.000 2.047 253 E HA -0.134 4.948 4.350 1.219 0.000 0.191 253 E C 2.074 178.704 176.600 0.051 0.000 0.987 253 E CA 1.494 57.915 56.400 0.035 0.000 0.799 253 E CB -0.207 29.509 29.700 0.028 0.000 0.752 253 E HN 0.870 nan 8.360 nan 0.000 0.449 254 S N 0.529 116.266 115.700 0.061 0.000 2.368 254 S HA -0.120 5.081 4.470 1.219 0.000 0.225 254 S C 2.217 176.890 174.600 0.121 0.000 1.030 254 S CA 1.170 59.416 58.200 0.078 0.000 0.999 254 S CB -0.284 62.953 63.200 0.061 0.000 0.844 254 S HN 0.331 nan 8.310 nan 0.000 0.459 255 A N 2.164 125.065 122.820 0.135 0.000 1.877 255 A HA -0.043 5.009 4.320 1.219 0.000 0.216 255 A C 2.373 180.053 177.584 0.160 0.000 1.186 255 A CA 1.602 53.767 52.037 0.212 0.000 0.620 255 A CB -0.862 18.304 19.000 0.276 0.000 0.822 255 A HN 0.593 nan 8.150 nan 0.000 0.443 256 R N -0.315 120.222 120.500 0.061 0.000 2.091 256 R HA -0.137 4.934 4.340 1.219 0.000 0.238 256 R C 1.875 178.187 176.300 0.019 0.000 1.136 256 R CA 1.662 57.756 56.100 -0.009 0.000 0.959 256 R CB -0.250 30.036 30.300 -0.024 0.000 0.856 256 R HN 0.572 nan 8.270 nan 0.000 0.437 257 N N -0.504 118.231 118.700 0.058 0.000 2.244 257 N HA -0.202 5.269 4.740 1.219 0.000 0.183 257 N C 1.481 177.039 175.510 0.080 0.000 1.016 257 N CA 1.080 54.163 53.050 0.056 0.000 0.866 257 N CB -0.230 38.296 38.487 0.065 0.000 0.980 257 N HN 0.331 nan 8.380 nan 0.000 0.430 258 Y N 1.639 121.958 120.300 0.033 0.000 2.200 258 Y HA -0.046 5.236 4.550 1.219 0.000 0.290 258 Y C 2.295 178.220 175.900 0.042 0.000 1.137 258 Y CA 1.170 59.299 58.100 0.049 0.000 1.163 258 Y CB -0.169 38.341 38.460 0.084 0.000 0.988 258 Y HN -0.081 nan 8.280 nan 0.000 0.518 259 I N 0.169 120.767 120.570 0.047 0.000 2.179 259 I HA -0.361 4.541 4.170 1.219 0.000 0.242 259 I C 2.128 178.175 176.117 -0.116 0.000 1.088 259 I CA 1.742 63.015 61.300 -0.045 0.000 1.357 259 I CB -0.392 37.558 38.000 -0.083 0.000 1.051 259 I HN 0.339 nan 8.210 nan 0.000 0.409 260 Q N -0.398 119.347 119.800 -0.092 0.000 2.378 260 Q HA -0.039 5.032 4.340 1.219 0.000 0.205 260 Q C 2.159 178.102 176.000 -0.095 0.000 0.954 260 Q CA 0.873 56.626 55.803 -0.082 0.000 0.901 260 Q CB 0.173 28.877 28.738 -0.058 0.000 0.981 260 Q HN 0.386 nan 8.270 nan 0.000 0.483 261 S N 0.202 115.821 115.700 -0.134 0.000 2.478 261 S HA 0.108 5.310 4.470 1.219 0.000 0.222 261 S C 0.825 175.308 174.600 -0.196 0.000 1.008 261 S CA -0.040 58.075 58.200 -0.142 0.000 0.928 261 S CB 0.242 63.367 63.200 -0.126 0.000 0.781 261 S HN 0.246 nan 8.310 nan 0.000 0.518 262 L N 2.586 123.638 121.223 -0.285 0.000 2.473 262 L HA 0.107 5.178 4.340 1.219 0.000 0.268 262 L C 0.872 177.666 176.870 -0.127 0.000 1.215 262 L CA -0.227 54.464 54.840 -0.248 0.000 0.823 262 L CB 0.233 42.130 42.059 -0.270 0.000 1.099 262 L HN 0.226 nan 8.230 nan 0.000 0.483 263 T N -0.281 114.220 114.554 -0.087 0.000 2.851 263 T HA 0.168 5.249 4.350 1.219 0.000 0.298 263 T C -0.017 174.661 174.700 -0.038 0.000 0.977 263 T CA -1.063 61.006 62.100 -0.051 0.000 1.126 263 T CB 0.911 69.759 68.868 -0.033 0.000 0.916 263 T HN 0.325 nan 8.240 nan 0.000 0.529 264 Q N 3.044 122.827 119.800 -0.029 0.000 2.313 264 Q HA 0.260 5.332 4.340 1.219 0.000 0.266 264 Q C -0.113 175.885 176.000 -0.003 0.000 0.989 264 Q CA 0.061 55.853 55.803 -0.019 0.000 0.890 264 Q CB 0.789 29.516 28.738 -0.018 0.000 1.200 264 Q HN 0.652 nan 8.270 nan 0.000 0.396 265 M N 4.192 123.798 119.600 0.009 0.000 2.364 265 M HA 0.433 5.644 4.480 1.219 0.000 0.334 265 M C -2.223 174.098 176.300 0.035 0.000 1.107 265 M CA -2.611 52.704 55.300 0.024 0.000 0.988 265 M CB 1.233 33.854 32.600 0.036 0.000 1.673 265 M HN 0.254 nan 8.290 nan 0.000 0.441 266 P HA 0.233 nan 4.420 nan 0.000 0.277 266 P C -0.780 176.565 177.300 0.074 0.000 1.240 266 P CA -0.505 62.624 63.100 0.047 0.000 0.798 266 P CB 0.934 32.657 31.700 0.038 0.000 0.979 267 K N 2.815 123.268 120.400 0.087 0.000 2.412 267 K HA 0.164 5.215 4.320 1.219 0.000 0.281 267 K C 0.243 176.925 176.600 0.138 0.000 1.027 267 K CA -0.045 56.321 56.287 0.133 0.000 0.989 267 K CB 0.080 32.650 32.500 0.117 0.000 0.935 267 K HN 0.390 nan 8.250 nan 0.000 0.475 268 M N 2.882 122.599 119.600 0.194 0.000 2.291 268 M HA 0.116 5.328 4.480 1.219 0.000 0.324 268 M C 0.074 176.528 176.300 0.257 0.000 1.148 268 M CA -0.565 54.837 55.300 0.171 0.000 1.104 268 M CB 0.890 33.556 32.600 0.109 0.000 1.483 268 M HN 0.630 nan 8.290 nan 0.000 0.467 269 N N 0.330 119.138 118.700 0.179 0.000 2.431 269 N HA 0.077 5.549 4.740 1.219 0.000 0.265 269 N C 0.122 175.813 175.510 0.302 0.000 1.184 269 N CA -0.100 53.070 53.050 0.200 0.000 0.943 269 N CB 0.468 39.021 38.487 0.109 0.000 1.080 269 N HN 0.413 nan 8.380 nan 0.000 0.477 270 F N 2.169 122.170 119.950 0.085 0.000 2.293 270 F HA -0.051 5.207 4.527 1.218 0.000 0.300 270 F C 2.256 178.167 175.800 0.185 0.000 1.086 270 F CA 0.494 58.602 58.000 0.179 0.000 1.375 270 F CB -0.723 38.429 39.000 0.255 0.000 1.045 270 F HN 0.625 nan 8.300 nan 0.000 0.516 271 A N 0.170 123.163 122.820 0.289 0.000 1.933 271 A HA -0.226 4.826 4.320 1.219 0.000 0.218 271 A C 1.988 179.627 177.584 0.092 0.000 1.175 271 A CA 1.915 54.054 52.037 0.170 0.000 0.628 271 A CB -1.058 18.009 19.000 0.113 0.000 0.814 271 A HN 0.503 nan 8.150 nan 0.000 0.444 272 N N -0.700 118.036 118.700 0.061 0.000 2.459 272 N HA -0.007 5.464 4.740 1.219 0.000 0.181 272 N C 1.188 176.647 175.510 -0.086 0.000 1.046 272 N CA 0.811 53.859 53.050 -0.002 0.000 0.904 272 N CB 0.129 38.618 38.487 0.003 0.000 0.964 272 N HN 0.325 nan 8.380 nan 0.000 0.444 273 V N -0.317 119.496 119.914 -0.168 0.000 2.672 273 V HA 0.045 4.896 4.120 1.219 0.000 0.242 273 V C 0.123 175.877 176.094 -0.567 0.000 1.059 273 V CA 0.901 62.926 62.300 -0.459 0.000 1.081 273 V CB -0.045 31.307 31.823 -0.785 0.000 0.752 273 V HN 0.125 nan 8.190 nan 0.000 0.472 274 F N 2.053 121.949 119.950 -0.091 0.000 2.899 274 F HA 0.451 5.710 4.527 1.220 0.000 0.308 274 F C 0.595 176.368 175.800 -0.045 0.000 1.221 274 F CA -1.170 56.779 58.000 -0.085 0.000 1.265 274 F CB -0.665 38.280 39.000 -0.091 0.000 1.253 274 F HN 0.066 nan 8.300 nan 0.000 0.534 275 I N -1.125 119.471 120.570 0.043 0.000 2.683 275 I HA 0.435 5.336 4.170 1.219 0.000 0.286 275 I C 1.259 177.402 176.117 0.045 0.000 1.175 275 I CA 0.317 61.638 61.300 0.035 0.000 1.429 275 I CB 0.010 38.007 38.000 -0.004 0.000 1.371 275 I HN 0.524 nan 8.210 nan 0.000 0.569 276 G N 3.251 112.078 108.800 0.045 0.000 2.179 276 G HA2 -0.194 4.498 3.960 1.219 0.000 0.260 276 G HA3 -0.194 4.498 3.960 1.219 0.000 0.260 276 G C 0.387 175.315 174.900 0.046 0.000 0.977 276 G CA 0.049 45.172 45.100 0.039 0.000 0.641 276 G HN 1.372 nan 8.290 nan 0.000 0.533 277 A N -0.040 122.816 122.820 0.059 0.000 2.351 277 A HA 0.570 5.622 4.320 1.219 0.000 0.257 277 A C 0.771 178.371 177.584 0.027 0.000 1.087 277 A CA 0.347 52.409 52.037 0.041 0.000 0.798 277 A CB 0.261 19.281 19.000 0.034 0.000 1.033 277 A HN 0.854 nan 8.150 nan 0.000 0.488 278 N N 1.796 120.513 118.700 0.028 0.000 2.301 278 N HA -0.020 5.452 4.740 1.219 0.000 0.267 278 N C -1.720 173.787 175.510 -0.005 0.000 1.304 278 N CA -1.098 51.976 53.050 0.041 0.000 0.851 278 N CB 0.642 39.202 38.487 0.123 0.000 1.070 278 N HN 0.210 nan 8.380 nan 0.000 0.483 279 P HA -0.143 nan 4.420 nan 0.000 0.216 279 P C 1.521 178.817 177.300 -0.007 0.000 1.150 279 P CA 1.190 64.297 63.100 0.012 0.000 0.843 279 P CB 0.214 31.931 31.700 0.028 0.000 0.787 280 L N -1.308 119.929 121.223 0.024 0.000 2.083 280 L HA -0.170 4.901 4.340 1.219 0.000 0.209 280 L C 2.479 179.229 176.870 -0.199 0.000 1.083 280 L CA 1.485 56.366 54.840 0.069 0.000 0.752 280 L CB -1.168 41.020 42.059 0.214 0.000 0.899 280 L HN -0.036 nan 8.230 nan 0.000 0.433 281 A N -0.209 122.310 122.820 -0.503 0.000 1.902 281 A HA -0.151 4.900 4.320 1.219 0.000 0.217 281 A C 2.332 179.582 177.584 -0.557 0.000 1.181 281 A CA 1.801 53.245 52.037 -0.987 0.000 0.623 281 A CB -0.799 17.685 19.000 -0.860 0.000 0.818 281 A HN 0.195 nan 8.150 nan 0.000 0.443 282 V N 0.495 120.228 119.914 -0.303 0.000 2.343 282 V HA -0.259 4.592 4.120 1.219 0.000 0.247 282 V C 2.317 178.346 176.094 -0.108 0.000 1.051 282 V CA 2.463 64.669 62.300 -0.156 0.000 1.036 282 V CB -0.840 30.992 31.823 0.015 0.000 0.654 282 V HN 0.748 nan 8.190 nan 0.000 0.451 283 D N -0.180 120.158 120.400 -0.103 0.000 2.117 283 D HA -0.195 5.176 4.640 1.219 0.000 0.197 283 D C 1.950 178.165 176.300 -0.141 0.000 0.987 283 D CA 1.262 55.232 54.000 -0.050 0.000 0.829 283 D CB -0.106 40.753 40.800 0.099 0.000 0.961 283 D HN 0.283 nan 8.370 nan 0.000 0.460 284 L N 0.133 121.128 121.223 -0.381 0.000 2.056 284 L HA 0.006 5.077 4.340 1.219 0.000 0.207 284 L C 2.126 178.832 176.870 -0.274 0.000 1.078 284 L CA 1.347 55.875 54.840 -0.520 0.000 0.749 284 L CB -0.565 41.009 42.059 -0.808 0.000 0.901 284 L HN 0.191 nan 8.230 nan 0.000 0.433 285 L N -0.617 120.447 121.223 -0.266 0.000 2.043 285 L HA -0.276 4.795 4.340 1.219 0.000 0.212 285 L C 2.546 179.434 176.870 0.031 0.000 1.075 285 L CA 1.751 56.506 54.840 -0.143 0.000 0.752 285 L CB -0.528 41.377 42.059 -0.258 0.000 0.891 285 L HN 0.360 nan 8.230 nan 0.000 0.432 286 E N 0.026 120.157 120.200 -0.115 0.000 2.110 286 E HA -0.226 4.856 4.350 1.219 0.000 0.193 286 E C 2.080 178.554 176.600 -0.211 0.000 0.988 286 E CA 1.163 57.276 56.400 -0.478 0.000 0.804 286 E CB 0.169 29.530 29.700 -0.565 0.000 0.745 286 E HN 0.333 nan 8.360 nan 0.000 0.458 287 K N -0.730 119.605 120.400 -0.108 0.000 2.305 287 K HA 0.035 5.086 4.320 1.219 0.000 0.199 287 K C 1.797 178.410 176.600 0.023 0.000 1.047 287 K CA 0.708 56.979 56.287 -0.027 0.000 0.976 287 K CB 0.182 32.683 32.500 0.002 0.000 0.765 287 K HN 0.173 nan 8.250 nan 0.000 0.474 288 M N -0.003 119.602 119.600 0.007 0.000 2.466 288 M HA 0.047 5.258 4.480 1.219 0.000 0.265 288 M C 0.623 176.969 176.300 0.077 0.000 1.122 288 M CA 0.829 56.153 55.300 0.040 0.000 1.157 288 M CB 0.455 33.041 32.600 -0.023 0.000 1.352 288 M HN -0.034 nan 8.290 nan 0.000 0.464 289 L N 2.195 123.451 121.223 0.055 0.000 2.923 289 L HA 0.267 5.339 4.340 1.219 0.000 0.231 289 L C -0.311 176.784 176.870 0.376 0.000 1.300 289 L CA -0.767 54.087 54.840 0.025 0.000 1.184 289 L CB -0.368 41.678 42.059 -0.022 0.000 1.511 289 L HN 0.009 nan 8.230 nan 0.000 0.448 290 V N -2.493 117.667 119.914 0.410 0.000 2.630 290 V HA 0.359 5.211 4.120 1.219 0.000 0.305 290 V C 1.095 177.445 176.094 0.427 0.000 1.046 290 V CA -0.733 61.777 62.300 0.350 0.000 0.934 290 V CB 2.292 34.228 31.823 0.187 0.000 1.003 290 V HN 0.346 nan 8.190 nan 0.000 0.451 291 L N 0.483 121.891 121.223 0.307 0.000 2.156 291 L HA 0.104 5.176 4.340 1.219 0.000 0.208 291 L C 1.148 178.109 176.870 0.153 0.000 1.095 291 L CA 1.000 55.965 54.840 0.208 0.000 0.770 291 L CB -0.094 42.081 42.059 0.194 0.000 0.914 291 L HN 0.835 nan 8.230 nan 0.000 0.439 292 D N -0.047 120.430 120.400 0.127 0.000 2.336 292 D HA 0.005 5.376 4.640 1.219 0.000 0.249 292 D C 1.254 177.604 176.300 0.083 0.000 1.213 292 D CA 0.132 54.180 54.000 0.079 0.000 0.870 292 D CB 1.392 42.229 40.800 0.062 0.000 1.076 292 D HN 0.069 nan 8.370 nan 0.000 0.483 293 S N 2.691 118.414 115.700 0.039 0.000 2.423 293 S HA -0.163 5.038 4.470 1.219 0.000 0.231 293 S C 1.101 175.726 174.600 0.042 0.000 1.014 293 S CA 0.575 58.791 58.200 0.028 0.000 0.965 293 S CB 0.107 63.265 63.200 -0.069 0.000 0.785 293 S HN 0.432 nan 8.310 nan 0.000 0.495 294 D N 1.712 122.142 120.400 0.050 0.000 2.312 294 D HA 0.060 5.431 4.640 1.219 0.000 0.211 294 D C 1.508 177.855 176.300 0.079 0.000 0.964 294 D CA 0.903 54.956 54.000 0.089 0.000 0.877 294 D CB -0.067 40.803 40.800 0.118 0.000 0.924 294 D HN 0.533 nan 8.370 nan 0.000 0.515 295 K N -0.325 120.122 120.400 0.078 0.000 2.355 295 K HA 0.139 5.191 4.320 1.219 0.000 0.198 295 K C 0.837 177.490 176.600 0.089 0.000 1.039 295 K CA -0.325 56.008 56.287 0.076 0.000 1.075 295 K CB 1.041 33.581 32.500 0.067 0.000 0.870 295 K HN -0.124 nan 8.250 nan 0.000 0.540 296 R N 1.849 122.415 120.500 0.110 0.000 2.491 296 R HA 0.147 5.218 4.340 1.219 0.000 0.283 296 R C -0.199 176.169 176.300 0.114 0.000 1.072 296 R CA -0.126 56.053 56.100 0.132 0.000 1.048 296 R CB 0.357 30.764 30.300 0.179 0.000 0.983 296 R HN 0.086 nan 8.270 nan 0.000 0.450 297 I N 3.556 124.190 120.570 0.107 0.000 2.710 297 I HA -0.069 4.833 4.170 1.219 0.000 0.286 297 I C 0.568 176.752 176.117 0.111 0.000 1.181 297 I CA 0.488 61.848 61.300 0.100 0.000 1.430 297 I CB 0.818 38.874 38.000 0.093 0.000 1.367 297 I HN 0.789 nan 8.210 nan 0.000 0.577 298 T N 3.812 118.429 114.554 0.105 0.000 2.816 298 T HA 0.445 5.527 4.350 1.219 0.000 0.282 298 T C 1.091 175.850 174.700 0.099 0.000 0.993 298 T CA -0.179 61.991 62.100 0.117 0.000 0.994 298 T CB 1.526 70.458 68.868 0.106 0.000 1.025 298 T HN 0.710 nan 8.240 nan 0.000 0.529 299 A N 0.814 123.689 122.820 0.092 0.000 1.902 299 A HA 0.210 5.261 4.320 1.219 0.000 0.217 299 A C 2.652 180.237 177.584 0.002 0.000 1.181 299 A CA 1.753 53.793 52.037 0.005 0.000 0.623 299 A CB -1.573 17.368 19.000 -0.098 0.000 0.818 299 A HN 1.240 nan 8.150 nan 0.000 0.443 300 A N -0.742 122.099 122.820 0.035 0.000 1.933 300 A HA -0.219 4.833 4.320 1.219 0.000 0.218 300 A C 2.119 179.738 177.584 0.058 0.000 1.175 300 A CA 1.753 53.818 52.037 0.047 0.000 0.628 300 A CB -0.527 18.510 19.000 0.062 0.000 0.814 300 A HN 0.654 nan 8.150 nan 0.000 0.444 301 Q N -0.850 118.993 119.800 0.071 0.000 2.123 301 Q HA 0.034 5.105 4.340 1.219 0.000 0.199 301 Q C 2.383 178.452 176.000 0.114 0.000 0.966 301 Q CA 1.100 56.953 55.803 0.083 0.000 0.845 301 Q CB -0.330 28.461 28.738 0.088 0.000 0.907 301 Q HN 0.678 nan 8.270 nan 0.000 0.439 302 A N 0.791 123.684 122.820 0.121 0.000 1.933 302 A HA -0.148 4.903 4.320 1.219 0.000 0.218 302 A C 2.007 179.743 177.584 0.253 0.000 1.175 302 A CA 1.021 53.177 52.037 0.197 0.000 0.628 302 A CB -0.606 18.479 19.000 0.143 0.000 0.814 302 A HN 0.299 nan 8.150 nan 0.000 0.444 303 L N -1.001 120.260 121.223 0.065 0.000 2.191 303 L HA -0.152 4.920 4.340 1.219 0.000 0.212 303 L C 2.724 179.543 176.870 -0.084 0.000 1.103 303 L CA 0.942 55.782 54.840 0.000 0.000 0.769 303 L CB -0.282 41.784 42.059 0.012 0.000 0.908 303 L HN 0.433 nan 8.230 nan 0.000 0.438 304 A N -2.325 120.387 122.820 -0.181 0.000 2.251 304 A HA -0.053 4.999 4.320 1.219 0.000 0.209 304 A C 0.961 178.542 177.584 -0.004 0.000 1.187 304 A CA -0.138 51.681 52.037 -0.363 0.000 0.823 304 A CB -0.601 18.282 19.000 -0.194 0.000 0.846 304 A HN 0.312 nan 8.150 nan 0.000 0.486 305 H N 0.157 119.293 119.070 0.111 0.000 2.897 305 H HA 0.209 5.496 4.556 1.219 0.000 0.347 305 H C 1.464 176.863 175.328 0.117 0.000 1.068 305 H CA 0.530 56.656 56.048 0.129 0.000 1.426 305 H CB 1.016 30.880 29.762 0.170 0.000 1.410 305 H HN 0.182 nan 8.280 nan 0.000 0.597 306 A N 5.152 127.837 122.820 -0.225 0.000 2.084 306 A HA -0.257 4.794 4.320 1.219 0.000 0.221 306 A C 1.950 179.604 177.584 0.117 0.000 1.161 306 A CA 1.308 53.315 52.037 -0.050 0.000 0.653 306 A CB -0.853 18.057 19.000 -0.149 0.000 0.802 306 A HN 0.846 nan 8.150 nan 0.000 0.457 307 Y N -0.634 119.748 120.300 0.136 0.000 2.333 307 Y HA -0.128 5.153 4.550 1.218 0.000 0.290 307 Y C 0.868 176.593 175.900 -0.293 0.000 1.144 307 Y CA 1.089 59.083 58.100 -0.178 0.000 1.228 307 Y CB -0.264 37.893 38.460 -0.505 0.000 0.985 307 Y HN 0.311 nan 8.280 nan 0.000 0.542 308 F N -0.975 119.073 119.950 0.163 0.000 2.639 308 F HA 0.389 5.650 4.527 1.223 0.000 0.300 308 F C 1.995 177.840 175.800 0.076 0.000 1.109 308 F CA 0.088 58.148 58.000 0.099 0.000 1.335 308 F CB -0.909 38.240 39.000 0.248 0.000 1.014 308 F HN 0.050 nan 8.300 nan 0.000 0.537 309 A N 0.029 122.935 122.820 0.142 0.000 1.958 309 A HA -0.252 4.800 4.320 1.219 0.000 0.221 309 A C 2.264 179.838 177.584 -0.016 0.000 1.178 309 A CA 1.734 53.819 52.037 0.080 0.000 0.642 309 A CB -0.355 18.657 19.000 0.020 0.000 0.816 309 A HN 0.320 nan 8.150 nan 0.000 0.453 310 Q N -2.175 117.549 119.800 -0.126 0.000 2.297 310 Q HA -0.091 4.980 4.340 1.219 0.000 0.204 310 Q C 1.224 176.872 176.000 -0.587 0.000 0.962 310 Q CA 1.343 56.910 55.803 -0.394 0.000 0.879 310 Q CB -0.184 28.192 28.738 -0.604 0.000 0.947 310 Q HN 0.926 nan 8.270 nan 0.000 0.462 311 Y N -1.709 118.474 120.300 -0.194 0.000 2.535 311 Y HA 0.092 5.373 4.550 1.219 0.000 0.264 311 Y C 0.821 176.456 175.900 -0.442 0.000 1.087 311 Y CA -0.558 57.280 58.100 -0.438 0.000 1.285 311 Y CB -0.048 37.934 38.460 -0.796 0.000 1.200 311 Y HN 0.109 nan 8.280 nan 0.000 0.514 312 H N 1.877 120.868 119.070 -0.131 0.000 3.046 312 H HA 0.192 5.479 4.556 1.218 0.000 0.303 312 H C -1.056 174.329 175.328 0.095 0.000 1.002 312 H CA -0.031 56.079 56.048 0.103 0.000 1.460 312 H CB 0.180 30.069 29.762 0.213 0.000 1.493 312 H HN 0.031 nan 8.280 nan 0.000 0.559 313 D N 6.623 126.882 120.400 -0.236 0.000 2.542 313 D HA 0.181 5.553 4.640 1.219 0.000 0.252 313 D C -2.077 174.049 176.300 -0.291 0.000 1.222 313 D CA -2.352 51.472 54.000 -0.292 0.000 0.895 313 D CB 1.902 42.660 40.800 -0.071 0.000 1.207 313 D HN 0.359 nan 8.370 nan 0.000 0.558 314 P HA 0.001 nan 4.420 nan 0.000 0.223 314 P C 0.243 177.542 177.300 -0.002 0.000 1.151 314 P CA 0.577 63.620 63.100 -0.094 0.000 0.787 314 P CB 0.569 32.261 31.700 -0.013 0.000 0.788 315 D N -0.553 119.834 120.400 -0.022 0.000 2.349 315 D HA -0.023 5.349 4.640 1.219 0.000 0.224 315 D C 0.402 176.715 176.300 0.021 0.000 1.029 315 D CA 0.820 54.824 54.000 0.008 0.000 0.879 315 D CB -0.236 40.563 40.800 -0.001 0.000 0.906 315 D HN 0.196 nan 8.370 nan 0.000 0.528 316 D N 0.312 120.730 120.400 0.030 0.000 2.837 316 D HA 0.067 5.438 4.640 1.219 0.000 0.340 316 D C -0.705 175.645 176.300 0.083 0.000 1.451 316 D CA -0.162 53.867 54.000 0.047 0.000 0.798 316 D CB 0.085 40.910 40.800 0.042 0.000 1.169 316 D HN -0.119 nan 8.370 nan 0.000 0.449 317 E N 1.556 121.816 120.200 0.099 0.000 3.374 317 E HA 0.233 5.314 4.350 1.219 0.000 0.223 317 E C -2.401 174.288 176.600 0.148 0.000 1.210 317 E CA -1.533 54.944 56.400 0.129 0.000 0.987 317 E CB 1.454 31.238 29.700 0.140 0.000 1.322 317 E HN 0.255 nan 8.360 nan 0.000 0.404 318 P HA 0.079 nan 4.420 nan 0.000 0.276 318 P C 0.053 177.518 177.300 0.274 0.000 1.252 318 P CA -0.377 62.845 63.100 0.203 0.000 0.802 318 P CB 1.158 32.977 31.700 0.199 0.000 1.035 319 V N -2.043 117.992 119.914 0.202 0.000 3.211 319 V HA 0.879 5.730 4.120 1.219 0.000 0.319 319 V C 0.013 176.155 176.094 0.080 0.000 1.096 319 V CA -1.224 61.142 62.300 0.111 0.000 1.029 319 V CB 0.714 32.557 31.823 0.033 0.000 1.137 319 V HN 0.737 nan 8.190 nan 0.000 0.453 320 A N 0.450 123.111 122.820 -0.264 0.000 2.282 320 A HA 0.621 5.672 4.320 1.219 0.000 0.319 320 A C -0.208 177.351 177.584 -0.042 0.000 1.121 320 A CA -0.608 51.205 52.037 -0.375 0.000 0.836 320 A CB 0.222 18.666 19.000 -0.928 0.000 1.146 320 A HN 0.944 nan 8.150 nan 0.000 0.494 321 D N 1.343 121.772 120.400 0.048 0.000 2.400 321 D HA 0.290 5.662 4.640 1.219 0.000 0.238 321 D C -2.246 174.187 176.300 0.222 0.000 1.157 321 D CA -0.504 53.550 54.000 0.090 0.000 0.889 321 D CB -0.030 40.781 40.800 0.017 0.000 1.199 321 D HN 0.195 nan 8.370 nan 0.000 0.436 322 P HA -0.059 nan 4.420 nan 0.000 0.263 322 P C -0.841 176.668 177.300 0.349 0.000 1.175 322 P CA 0.406 63.618 63.100 0.187 0.000 0.761 322 P CB 0.098 31.868 31.700 0.118 0.000 0.794 323 Y N 2.547 122.887 120.300 0.065 0.000 2.341 323 Y HA 0.347 5.470 4.550 0.954 0.000 0.338 323 Y C -0.447 175.474 175.900 0.035 0.000 0.965 323 Y CA -1.306 56.777 58.100 -0.029 0.000 1.108 323 Y CB 1.095 39.288 38.460 -0.445 0.000 1.180 323 Y HN 0.220 nan 8.280 nan 0.000 0.458 324 D N 5.453 125.636 120.400 -0.360 0.000 2.411 324 D HA 0.094 5.466 4.640 1.219 0.000 0.225 324 D C -0.204 175.834 176.300 -0.437 0.000 1.156 324 D CA -0.088 53.748 54.000 -0.274 0.000 0.874 324 D CB 0.645 41.402 40.800 -0.071 0.000 1.034 324 D HN 0.786 nan 8.370 nan 0.000 0.502 325 Q N 1.755 121.349 119.800 -0.343 0.000 2.206 325 Q HA 0.118 5.189 4.340 1.219 0.000 0.265 325 Q C 0.632 176.502 176.000 -0.218 0.000 0.866 325 Q CA -0.370 55.276 55.803 -0.262 0.000 1.073 325 Q CB 0.193 28.805 28.738 -0.211 0.000 1.165 325 Q HN 0.287 nan 8.270 nan 0.000 0.465 326 S N 0.687 116.359 115.700 -0.046 0.000 2.423 326 S HA -0.208 4.994 4.470 1.219 0.000 0.231 326 S C 1.683 176.312 174.600 0.048 0.000 1.014 326 S CA 0.811 59.006 58.200 -0.009 0.000 0.965 326 S CB -0.968 62.253 63.200 0.035 0.000 0.785 326 S HN 0.661 nan 8.310 nan 0.000 0.495 327 F N 2.589 122.621 119.950 0.137 0.000 2.225 327 F HA -0.065 5.178 4.527 1.193 0.000 0.302 327 F C 2.019 178.007 175.800 0.313 0.000 1.068 327 F CA 1.433 59.602 58.000 0.281 0.000 1.327 327 F CB -0.684 38.606 39.000 0.483 0.000 1.043 327 F HN 0.068 nan 8.300 nan 0.000 0.506 328 E N 1.065 120.843 120.200 -0.703 0.000 2.153 328 E HA -0.168 4.913 4.350 1.219 0.000 0.194 328 E C 2.361 178.900 176.600 -0.103 0.000 0.988 328 E CA 1.526 57.617 56.400 -0.514 0.000 0.811 328 E CB -0.493 28.888 29.700 -0.533 0.000 0.746 328 E HN 0.668 nan 8.360 nan 0.000 0.466 329 S N 0.043 115.718 115.700 -0.043 0.000 2.603 329 S HA 0.087 5.288 4.470 1.219 0.000 0.220 329 S C 0.939 175.588 174.600 0.082 0.000 0.967 329 S CA -0.139 58.072 58.200 0.018 0.000 0.920 329 S CB 0.111 63.312 63.200 0.001 0.000 0.773 329 S HN 0.013 nan 8.310 nan 0.000 0.529 330 R N 1.620 122.220 120.500 0.166 0.000 2.404 330 R HA 0.410 5.481 4.340 1.219 0.000 0.291 330 R C -1.279 175.181 176.300 0.268 0.000 1.025 330 R CA -0.448 55.758 56.100 0.177 0.000 0.991 330 R CB 0.508 30.895 30.300 0.145 0.000 1.053 330 R HN 0.234 nan 8.270 nan 0.000 0.479 331 D N 4.121 124.606 120.400 0.141 0.000 2.460 331 D HA 0.275 5.647 4.640 1.219 0.000 0.232 331 D C -0.313 176.005 176.300 0.030 0.000 1.079 331 D CA -0.131 53.963 54.000 0.155 0.000 0.864 331 D CB 1.048 41.904 40.800 0.094 0.000 1.048 331 D HN 0.204 nan 8.370 nan 0.000 0.523 332 L N 0.718 121.933 121.223 -0.013 0.000 2.303 332 L HA 0.531 5.602 4.340 1.219 0.000 0.266 332 L C 0.440 177.229 176.870 -0.134 0.000 1.011 332 L CA -1.178 53.465 54.840 -0.329 0.000 0.818 332 L CB 1.576 43.006 42.059 -1.049 0.000 1.326 332 L HN -0.000 nan 8.230 nan 0.000 0.435 333 L N 0.923 122.051 121.223 -0.158 0.000 2.466 333 L HA 0.221 5.293 4.340 1.219 0.000 0.257 333 L C 1.379 178.267 176.870 0.030 0.000 1.189 333 L CA -0.290 54.531 54.840 -0.032 0.000 0.813 333 L CB 0.830 42.855 42.059 -0.056 0.000 1.118 333 L HN 0.616 nan 8.230 nan 0.000 0.471 334 I N 0.494 121.128 120.570 0.108 0.000 2.151 334 I HA -0.304 4.598 4.170 1.219 0.000 0.243 334 I C 1.771 177.932 176.117 0.074 0.000 1.080 334 I CA 1.455 62.854 61.300 0.165 0.000 1.339 334 I CB -0.166 37.896 38.000 0.103 0.000 1.039 334 I HN 0.727 nan 8.210 nan 0.000 0.409 335 D N 0.341 120.731 120.400 -0.018 0.000 2.219 335 D HA -0.146 5.225 4.640 1.219 0.000 0.205 335 D C 2.102 178.341 176.300 -0.102 0.000 0.970 335 D CA 0.958 54.912 54.000 -0.077 0.000 0.851 335 D CB -0.042 40.712 40.800 -0.076 0.000 0.943 335 D HN 0.419 nan 8.370 nan 0.000 0.488 336 E N -0.535 119.580 120.200 -0.142 0.000 2.028 336 E HA -0.135 4.946 4.350 1.219 0.000 0.191 336 E C 2.097 178.549 176.600 -0.247 0.000 0.988 336 E CA 0.756 57.009 56.400 -0.246 0.000 0.799 336 E CB -0.154 29.319 29.700 -0.378 0.000 0.755 336 E HN 0.384 nan 8.360 nan 0.000 0.447 337 W N 1.485 122.720 121.300 -0.109 0.000 2.338 337 W HA -0.209 5.176 4.660 1.208 0.000 0.304 337 W C 2.481 178.954 176.519 -0.077 0.000 1.212 337 W CA 1.049 58.318 57.345 -0.126 0.000 1.264 337 W CB -0.054 29.399 29.460 -0.012 0.000 1.142 337 W HN 0.037 nan 8.180 nan 0.000 0.512 338 K N 0.292 120.732 120.400 0.066 0.000 2.063 338 K HA -0.228 4.824 4.320 1.219 0.000 0.208 338 K C 2.313 178.914 176.600 0.003 0.000 1.048 338 K CA 1.910 58.017 56.287 -0.299 0.000 0.928 338 K CB -0.571 31.562 32.500 -0.612 0.000 0.713 338 K HN -0.021 nan 8.250 nan 0.000 0.442 339 S N 0.146 115.843 115.700 -0.005 0.000 2.383 339 S HA -0.052 5.150 4.470 1.219 0.000 0.227 339 S C 1.875 176.542 174.600 0.112 0.000 1.026 339 S CA 0.947 59.175 58.200 0.047 0.000 0.981 339 S CB -0.236 62.946 63.200 -0.029 0.000 0.818 339 S HN 0.378 nan 8.310 nan 0.000 0.472 340 L N 0.726 121.983 121.223 0.057 0.000 2.093 340 L HA -0.060 5.011 4.340 1.219 0.000 0.208 340 L C 2.786 179.848 176.870 0.321 0.000 1.085 340 L CA 1.512 56.398 54.840 0.076 0.000 0.755 340 L CB -0.919 40.986 42.059 -0.258 0.000 0.904 340 L HN 0.315 nan 8.230 nan 0.000 0.435 341 T N -1.483 113.329 114.554 0.431 0.000 2.777 341 T HA -0.233 4.849 4.350 1.219 0.000 0.266 341 T C 1.703 176.623 174.700 0.366 0.000 1.040 341 T CA 1.223 63.653 62.100 0.550 0.000 1.141 341 T CB -0.359 68.941 68.868 0.721 0.000 0.868 341 T HN 0.239 nan 8.240 nan 0.000 0.444 342 Y N 2.542 122.920 120.300 0.130 0.000 2.128 342 Y HA -0.219 5.064 4.550 1.222 0.000 0.284 342 Y C 2.074 177.907 175.900 -0.113 0.000 1.154 342 Y CA 1.518 59.451 58.100 -0.279 0.000 1.149 342 Y CB -0.559 37.683 38.460 -0.363 0.000 0.976 342 Y HN 0.157 nan 8.280 nan 0.000 0.505 343 D N -0.028 120.387 120.400 0.026 0.000 2.116 343 D HA -0.187 5.184 4.640 1.219 0.000 0.193 343 D C 2.040 178.335 176.300 -0.008 0.000 0.998 343 D CA 1.685 55.679 54.000 -0.009 0.000 0.836 343 D CB -0.268 40.579 40.800 0.078 0.000 0.951 343 D HN 0.446 nan 8.370 nan 0.000 0.449 344 E N 0.326 120.574 120.200 0.079 0.000 2.153 344 E HA -0.084 4.997 4.350 1.219 0.000 0.194 344 E C 2.419 179.060 176.600 0.069 0.000 0.988 344 E CA 0.220 56.678 56.400 0.096 0.000 0.811 344 E CB -0.144 29.630 29.700 0.124 0.000 0.746 344 E HN 0.189 nan 8.360 nan 0.000 0.466 345 V N 1.756 121.661 119.914 -0.015 0.000 2.307 345 V HA -0.222 4.630 4.120 1.219 0.000 0.245 345 V C 2.354 178.405 176.094 -0.071 0.000 1.045 345 V CA 1.129 63.394 62.300 -0.058 0.000 1.024 345 V CB -0.334 31.388 31.823 -0.168 0.000 0.651 345 V HN 0.210 nan 8.190 nan 0.000 0.449 346 I N 1.213 121.651 120.570 -0.220 0.000 2.315 346 I HA -0.142 4.759 4.170 1.219 0.000 0.248 346 I C 2.435 178.535 176.117 -0.029 0.000 1.117 346 I CA 2.201 63.391 61.300 -0.184 0.000 1.404 346 I CB -1.200 36.626 38.000 -0.290 0.000 1.071 346 I HN 0.553 nan 8.210 nan 0.000 0.419 347 S N -0.162 115.545 115.700 0.012 0.000 2.575 347 S HA 0.005 5.206 4.470 1.219 0.000 0.215 347 S C 0.650 175.296 174.600 0.078 0.000 0.966 347 S CA -0.503 57.720 58.200 0.038 0.000 0.911 347 S CB -0.851 62.371 63.200 0.037 0.000 0.780 347 S HN 0.215 nan 8.310 nan 0.000 0.514 348 F N 4.046 123.993 119.950 -0.005 0.000 2.543 348 F HA 0.425 5.676 4.527 1.206 0.000 0.375 348 F C -0.055 175.758 175.800 0.020 0.000 1.075 348 F CA -0.800 57.210 58.000 0.017 0.000 1.225 348 F CB 0.955 39.973 39.000 0.030 0.000 1.099 348 F HN 0.121 nan 8.300 nan 0.000 0.561 349 V N 7.016 126.466 119.914 -0.774 0.000 2.384 349 V HA 0.628 5.480 4.120 1.219 0.000 0.287 349 V C -2.431 173.031 176.094 -1.053 0.000 1.020 349 V CA -2.038 59.875 62.300 -0.646 0.000 0.850 349 V CB 0.752 32.397 31.823 -0.297 0.000 0.987 349 V HN 0.704 nan 8.190 nan 0.000 0.436 350 P HA 0.400 nan 4.420 nan 0.000 0.273 350 P C -2.652 174.545 177.300 -0.172 0.000 1.250 350 P CA -1.184 61.713 63.100 -0.337 0.000 0.793 350 P CB -0.298 31.445 31.700 0.072 0.000 1.011 351 P HA 0.285 nan 4.420 nan 0.000 0.277 351 P C -2.272 175.026 177.300 -0.004 0.000 1.240 351 P CA -1.460 61.632 63.100 -0.013 0.000 0.798 351 P CB -1.009 30.713 31.700 0.036 0.000 0.979 352 P HA 0.161 nan 4.420 nan 0.000 0.271 352 P C -1.130 176.179 177.300 0.015 0.000 1.216 352 P CA -0.272 62.828 63.100 -0.001 0.000 0.776 352 P CB 0.767 32.463 31.700 -0.006 0.000 0.881 353 L N 0.000 121.232 121.223 0.015 0.000 2.949 353 L HA 0.000 5.072 4.340 1.219 0.000 0.249 353 L CA 0.000 54.855 54.840 0.025 0.000 0.813 353 L CB 0.000 42.074 42.059 0.024 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502