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 2p0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIVEVYSHL NGLEYIQVHL PHIWEEIQEI IVSIDAEACR TKESKEKTKQ DATA SEQUENCE GQILYSPVAL NEAFKEKLEA KGWKESRTNY YVTADPKLIR ETLSLEPEEQ DATA SEQUENCE KKVIEAAGKE ALKSYNQTDF VKDRVAIEVQ FGKYSFVAYD LFVKHMAFYV DATA SEQUENCE SDKIDVGVEI LPMKELSKEM SSGISYYEGE LYNVIRQGRG VPAVPLVLIG DATA SEQUENCE IAP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 R N 0.695 121.179 120.500 -0.026 0.000 2.604 2 R HA 0.749 5.101 4.340 0.019 0.000 0.287 2 R C -1.092 175.198 176.300 -0.017 0.000 0.970 2 R CA -0.729 55.355 56.100 -0.026 0.000 0.946 2 R CB 1.666 31.951 30.300 -0.025 0.000 1.127 2 R HN 0.516 nan 8.270 nan 0.000 0.473 3 I N 3.054 123.610 120.570 -0.023 0.000 2.297 3 I HA 0.060 4.242 4.170 0.019 0.000 0.291 3 I C 0.934 177.032 176.117 -0.031 0.000 1.033 3 I CA -0.199 61.090 61.300 -0.018 0.000 1.253 3 I CB 1.526 39.522 38.000 -0.006 0.000 1.396 3 I HN 0.502 nan 8.210 nan 0.000 0.476 4 V N 4.833 124.708 119.914 -0.066 0.000 2.575 4 V HA 0.121 4.252 4.120 0.019 0.000 0.242 4 V C 0.700 176.730 176.094 -0.107 0.000 1.045 4 V CA 1.070 63.325 62.300 -0.075 0.000 1.065 4 V CB -0.266 31.509 31.823 -0.080 0.000 0.717 4 V HN 0.644 nan 8.190 nan 0.000 0.467 5 E N -0.465 119.593 120.200 -0.236 0.000 2.340 5 E HA 0.653 5.014 4.350 0.019 0.000 0.273 5 E C -1.581 174.897 176.600 -0.203 0.000 0.891 5 E CA -0.336 55.904 56.400 -0.267 0.000 0.757 5 E CB 3.121 32.473 29.700 -0.580 0.000 1.231 5 E HN -0.012 nan 8.360 nan 0.000 0.439 6 V N 2.447 122.378 119.914 0.029 0.000 2.668 6 V HA 0.284 4.416 4.120 0.019 0.000 0.304 6 V C -1.496 174.746 176.094 0.245 0.000 1.071 6 V CA -0.875 61.507 62.300 0.138 0.000 0.894 6 V CB 1.761 33.669 31.823 0.142 0.000 1.008 6 V HN 0.626 nan 8.190 nan 0.000 0.425 7 Y N 3.282 123.676 120.300 0.157 0.000 2.341 7 Y HA 0.641 5.199 4.550 0.014 0.000 0.338 7 Y C 0.186 176.107 175.900 0.034 0.000 0.965 7 Y CA -0.530 57.640 58.100 0.116 0.000 1.108 7 Y CB 2.135 40.683 38.460 0.148 0.000 1.180 7 Y HN 0.581 nan 8.280 nan 0.000 0.458 8 S N 6.396 121.726 115.700 -0.617 0.000 2.404 8 S HA 0.200 4.682 4.470 0.019 0.000 0.309 8 S C -1.015 173.147 174.600 -0.730 0.000 1.076 8 S CA -0.485 57.403 58.200 -0.521 0.000 1.095 8 S CB -0.342 62.642 63.200 -0.360 0.000 0.972 8 S HN 0.849 nan 8.310 nan 0.000 0.484 9 H N 5.748 124.482 119.070 -0.559 0.000 2.562 9 H HA 0.281 4.848 4.556 0.018 0.000 0.314 9 H C 0.603 175.781 175.328 -0.250 0.000 1.079 9 H CA -0.265 55.561 56.048 -0.370 0.000 1.349 9 H CB 0.372 30.054 29.762 -0.133 0.000 1.432 9 H HN 0.874 nan 8.280 nan 0.000 0.479 10 L N 4.649 125.503 121.223 -0.615 0.000 3.843 10 L HA -0.387 3.965 4.340 0.019 0.000 0.411 10 L C 0.018 176.726 176.870 -0.270 0.000 1.205 10 L CA 0.543 55.109 54.840 -0.458 0.000 0.945 10 L CB -1.595 40.148 42.059 -0.526 0.000 1.929 10 L HN 0.897 nan 8.230 nan 0.000 0.934 11 N N -1.443 117.110 118.700 -0.245 0.000 2.735 11 N HA -0.201 4.550 4.740 0.019 0.000 0.248 11 N C 1.290 176.724 175.510 -0.126 0.000 1.083 11 N CA 1.031 53.978 53.050 -0.170 0.000 0.703 11 N CB -1.245 37.180 38.487 -0.103 0.000 1.005 11 N HN 0.752 nan 8.380 nan 0.000 0.550 12 G N 0.004 108.700 108.800 -0.174 0.000 2.448 12 G HA2 -0.176 3.796 3.960 0.019 0.000 0.219 12 G HA3 -0.176 3.796 3.960 0.019 0.000 0.219 12 G C 1.574 176.411 174.900 -0.106 0.000 1.127 12 G CA 0.917 45.938 45.100 -0.132 0.000 0.766 12 G HN 0.357 nan 8.290 nan 0.000 0.552 13 L N 0.545 121.642 121.223 -0.210 0.000 2.072 13 L HA 0.144 4.496 4.340 0.019 0.000 0.205 13 L C 2.507 179.229 176.870 -0.247 0.000 1.079 13 L CA 1.897 56.536 54.840 -0.335 0.000 0.752 13 L CB -0.547 41.233 42.059 -0.465 0.000 0.906 13 L HN 0.166 nan 8.230 nan 0.000 0.436 14 E N -1.347 118.758 120.200 -0.158 0.000 2.110 14 E HA -0.258 4.103 4.350 0.019 0.000 0.193 14 E C 1.988 178.564 176.600 -0.039 0.000 0.988 14 E CA 1.652 57.989 56.400 -0.106 0.000 0.804 14 E CB -0.570 29.082 29.700 -0.079 0.000 0.745 14 E HN 0.650 nan 8.360 nan 0.000 0.458 15 Y N 0.607 120.866 120.300 -0.069 0.000 2.181 15 Y HA -0.193 4.368 4.550 0.018 0.000 0.288 15 Y C 1.822 177.767 175.900 0.075 0.000 1.146 15 Y CA 1.532 59.667 58.100 0.058 0.000 1.164 15 Y CB -0.028 38.467 38.460 0.059 0.000 0.982 15 Y HN -0.009 nan 8.280 nan 0.000 0.515 16 I N 0.051 120.721 120.570 0.165 0.000 2.252 16 I HA -0.327 3.855 4.170 0.019 0.000 0.245 16 I C 2.294 178.408 176.117 -0.005 0.000 1.102 16 I CA 1.524 62.883 61.300 0.098 0.000 1.385 16 I CB -0.501 37.537 38.000 0.063 0.000 1.064 16 I HN 0.313 nan 8.210 nan 0.000 0.414 17 Q N -0.030 119.726 119.800 -0.074 0.000 2.181 17 Q HA -0.162 4.189 4.340 0.019 0.000 0.205 17 Q C 2.310 178.258 176.000 -0.087 0.000 0.980 17 Q CA 1.319 57.093 55.803 -0.047 0.000 0.862 17 Q CB -0.002 28.685 28.738 -0.085 0.000 0.905 17 Q HN 0.404 nan 8.270 nan 0.000 0.429 18 V N -0.331 119.458 119.914 -0.208 0.000 2.426 18 V HA -0.154 3.977 4.120 0.019 0.000 0.242 18 V C 1.782 177.600 176.094 -0.459 0.000 1.036 18 V CA 1.432 63.508 62.300 -0.372 0.000 1.044 18 V CB -0.291 31.189 31.823 -0.570 0.000 0.688 18 V HN 0.410 nan 8.190 nan 0.000 0.462 19 H N -0.820 118.099 119.070 -0.252 0.000 2.486 19 H HA 0.261 4.829 4.556 0.019 0.000 0.287 19 H C 0.361 175.670 175.328 -0.032 0.000 1.010 19 H CA 0.674 56.592 56.048 -0.216 0.000 1.324 19 H CB 0.630 30.104 29.762 -0.481 0.000 1.446 19 H HN 0.197 nan 8.280 nan 0.000 0.537 20 L N 2.918 124.210 121.223 0.115 0.000 2.783 20 L HA 0.207 4.559 4.340 0.019 0.000 0.265 20 L C -1.708 175.236 176.870 0.124 0.000 1.398 20 L CA -1.354 53.595 54.840 0.180 0.000 0.802 20 L CB 0.728 42.843 42.059 0.093 0.000 1.126 20 L HN -0.016 nan 8.230 nan 0.000 0.529 21 P HA -0.234 nan 4.420 nan 0.000 0.217 21 P C 1.366 178.793 177.300 0.212 0.000 1.148 21 P CA 1.705 64.917 63.100 0.186 0.000 0.828 21 P CB -0.066 31.720 31.700 0.144 0.000 0.783 22 H N -0.683 118.456 119.070 0.114 0.000 2.423 22 H HA -0.016 4.552 4.556 0.020 0.000 0.297 22 H C 1.930 177.353 175.328 0.159 0.000 1.075 22 H CA 0.610 56.721 56.048 0.105 0.000 1.342 22 H CB -1.141 28.662 29.762 0.068 0.000 1.395 22 H HN 0.075 nan 8.280 nan 0.000 0.530 23 I N 0.478 120.800 120.570 -0.414 0.000 2.252 23 I HA -0.249 3.932 4.170 0.019 0.000 0.245 23 I C 2.610 178.857 176.117 0.217 0.000 1.102 23 I CA 0.911 62.160 61.300 -0.085 0.000 1.385 23 I CB -1.284 36.675 38.000 -0.068 0.000 1.064 23 I HN 0.422 nan 8.210 nan 0.000 0.414 24 W N 2.179 123.475 121.300 -0.007 0.000 2.388 24 W HA -0.180 4.485 4.660 0.009 0.000 0.294 24 W C 2.206 178.741 176.519 0.026 0.000 1.212 24 W CA 0.672 58.029 57.345 0.019 0.000 1.271 24 W CB 0.240 29.708 29.460 0.014 0.000 1.126 24 W HN 0.101 nan 8.180 nan 0.000 0.535 25 E N 0.628 120.822 120.200 -0.010 0.000 2.077 25 E HA -0.269 4.093 4.350 0.019 0.000 0.193 25 E C 1.759 178.282 176.600 -0.127 0.000 0.989 25 E CA 1.647 57.960 56.400 -0.143 0.000 0.800 25 E CB -0.719 28.977 29.700 -0.008 0.000 0.746 25 E HN 0.525 nan 8.360 nan 0.000 0.452 26 E N 0.465 120.665 120.200 0.001 0.000 2.072 26 E HA -0.124 4.238 4.350 0.019 0.000 0.191 26 E C 2.222 178.810 176.600 -0.020 0.000 0.985 26 E CA 0.674 57.101 56.400 0.046 0.000 0.801 26 E CB -0.046 29.771 29.700 0.196 0.000 0.750 26 E HN 0.174 nan 8.360 nan 0.000 0.452 27 I N 0.755 121.308 120.570 -0.028 0.000 2.179 27 I HA -0.307 3.874 4.170 0.019 0.000 0.242 27 I C 2.536 178.531 176.117 -0.204 0.000 1.088 27 I CA 1.264 62.508 61.300 -0.092 0.000 1.357 27 I CB -0.280 37.748 38.000 0.046 0.000 1.051 27 I HN 0.207 nan 8.210 nan 0.000 0.409 28 Q N 0.313 119.868 119.800 -0.409 0.000 2.084 28 Q HA -0.277 4.074 4.340 0.019 0.000 0.202 28 Q C 2.155 178.006 176.000 -0.248 0.000 0.978 28 Q CA 1.843 57.387 55.803 -0.432 0.000 0.844 28 Q CB -0.216 28.125 28.738 -0.662 0.000 0.898 28 Q HN 0.514 nan 8.270 nan 0.000 0.426 29 E N 0.962 121.040 120.200 -0.203 0.000 2.077 29 E HA -0.209 4.153 4.350 0.019 0.000 0.193 29 E C 1.924 178.445 176.600 -0.131 0.000 0.989 29 E CA 0.928 57.245 56.400 -0.138 0.000 0.800 29 E CB -0.088 29.555 29.700 -0.094 0.000 0.746 29 E HN 0.347 nan 8.360 nan 0.000 0.452 30 I N 0.933 121.423 120.570 -0.133 0.000 2.163 30 I HA -0.298 3.883 4.170 0.019 0.000 0.243 30 I C 2.454 178.441 176.117 -0.217 0.000 1.085 30 I CA 1.111 62.312 61.300 -0.166 0.000 1.347 30 I CB -0.213 37.685 38.000 -0.170 0.000 1.044 30 I HN 0.234 nan 8.210 nan 0.000 0.408 31 I N -0.126 120.355 120.570 -0.149 0.000 2.226 31 I HA -0.239 3.942 4.170 0.019 0.000 0.245 31 I C 2.453 178.486 176.117 -0.140 0.000 1.100 31 I CA 1.104 62.335 61.300 -0.114 0.000 1.374 31 I CB -0.348 37.653 38.000 0.002 0.000 1.057 31 I HN 0.023 nan 8.210 nan 0.000 0.413 32 V N 0.812 120.649 119.914 -0.128 0.000 2.594 32 V HA -0.230 3.901 4.120 0.019 0.000 0.253 32 V C 2.534 178.558 176.094 -0.117 0.000 1.069 32 V CA 2.104 64.337 62.300 -0.110 0.000 1.082 32 V CB -0.659 31.102 31.823 -0.105 0.000 0.680 32 V HN 0.608 nan 8.190 nan 0.000 0.469 33 S N -0.702 114.913 115.700 -0.142 0.000 2.522 33 S HA 0.095 4.577 4.470 0.019 0.000 0.227 33 S C 0.839 175.338 174.600 -0.168 0.000 0.986 33 S CA 0.034 58.152 58.200 -0.138 0.000 0.929 33 S CB -0.336 62.785 63.200 -0.133 0.000 0.769 33 S HN 0.329 nan 8.310 nan 0.000 0.529 34 I N 3.494 123.923 120.570 -0.234 0.000 2.471 34 I HA 0.244 4.425 4.170 0.019 0.000 0.286 34 I C 0.038 176.060 176.117 -0.157 0.000 1.079 34 I CA -0.161 60.977 61.300 -0.271 0.000 1.398 34 I CB 0.360 38.076 38.000 -0.473 0.000 1.403 34 I HN 0.198 nan 8.210 nan 0.000 0.530 35 D N 6.009 126.340 120.400 -0.114 0.000 2.441 35 D HA 0.348 4.999 4.640 0.019 0.000 0.221 35 D C 0.970 177.255 176.300 -0.025 0.000 1.156 35 D CA -0.292 53.673 54.000 -0.058 0.000 0.896 35 D CB 1.310 42.084 40.800 -0.043 0.000 1.028 35 D HN 0.616 nan 8.370 nan 0.000 0.509 36 A N 4.461 127.276 122.820 -0.008 0.000 1.940 36 A HA -0.185 4.146 4.320 0.019 0.000 0.219 36 A C 1.956 179.674 177.584 0.223 0.000 1.176 36 A CA 1.053 53.125 52.037 0.057 0.000 0.631 36 A CB -0.266 18.702 19.000 -0.053 0.000 0.814 36 A HN 0.585 nan 8.150 nan 0.000 0.446 37 E N -0.155 120.138 120.200 0.155 0.000 2.097 37 E HA -0.220 4.142 4.350 0.019 0.000 0.196 37 E C 2.239 178.861 176.600 0.036 0.000 1.000 37 E CA 1.369 57.832 56.400 0.105 0.000 0.804 37 E CB -0.470 29.257 29.700 0.046 0.000 0.740 37 E HN 0.610 nan 8.360 nan 0.000 0.454 38 A N 0.163 122.997 122.820 0.023 0.000 2.172 38 A HA -0.125 4.206 4.320 0.019 0.000 0.216 38 A C 2.221 179.806 177.584 0.001 0.000 1.154 38 A CA 0.886 52.922 52.037 -0.001 0.000 0.701 38 A CB -0.350 18.644 19.000 -0.011 0.000 0.789 38 A HN 0.308 nan 8.150 nan 0.000 0.465 39 C N -1.343 117.979 119.300 0.036 0.000 2.791 39 C HA 0.266 4.738 4.460 0.019 0.000 0.270 39 C C 1.352 176.351 174.990 0.016 0.000 1.257 39 C CA -0.491 58.551 59.018 0.039 0.000 1.699 39 C CB -1.332 26.445 27.740 0.061 0.000 1.904 39 C HN 0.512 nan 8.230 nan 0.000 0.603 40 R N 2.344 122.800 120.500 -0.073 0.000 3.266 40 R HA 0.128 4.479 4.340 0.019 0.000 0.224 40 R C 0.638 176.826 176.300 -0.188 0.000 1.525 40 R CA 0.516 56.427 56.100 -0.315 0.000 1.364 40 R CB -0.231 29.717 30.300 -0.588 0.000 1.276 40 R HN 0.611 nan 8.270 nan 0.000 0.660 41 T N -1.546 112.936 114.554 -0.120 0.000 3.262 41 T HA 0.107 4.468 4.350 0.019 0.000 0.300 41 T C -0.055 174.606 174.700 -0.065 0.000 0.959 41 T CA -0.637 61.414 62.100 -0.083 0.000 0.936 41 T CB 0.146 68.982 68.868 -0.053 0.000 1.169 41 T HN 0.134 nan 8.240 nan 0.000 0.532 42 K N 2.890 123.248 120.400 -0.070 0.000 2.263 42 K HA 0.322 4.654 4.320 0.019 0.000 0.282 42 K C -0.292 176.279 176.600 -0.048 0.000 1.089 42 K CA -0.376 55.883 56.287 -0.046 0.000 0.907 42 K CB 0.614 33.095 32.500 -0.032 0.000 1.148 42 K HN 0.379 nan 8.250 nan 0.000 0.470 43 E N 3.581 123.758 120.200 -0.038 0.000 2.129 43 E HA 0.041 4.402 4.350 0.019 0.000 0.283 43 E C -0.828 175.759 176.600 -0.023 0.000 1.080 43 E CA -0.180 56.200 56.400 -0.034 0.000 0.867 43 E CB 0.624 30.307 29.700 -0.028 0.000 1.056 43 E HN 0.667 nan 8.360 nan 0.000 0.404 44 S N 3.792 119.479 115.700 -0.022 0.000 2.560 44 S HA 0.044 4.525 4.470 0.019 0.000 0.284 44 S C 0.526 175.121 174.600 -0.008 0.000 1.327 44 S CA 0.095 58.288 58.200 -0.011 0.000 1.055 44 S CB 0.493 63.688 63.200 -0.009 0.000 0.868 44 S HN 0.592 nan 8.310 nan 0.000 0.506 45 K N 2.196 122.594 120.400 -0.002 0.000 2.402 45 K HA 0.191 4.523 4.320 0.019 0.000 0.204 45 K C -0.141 176.461 176.600 0.003 0.000 1.056 45 K CA -0.104 56.182 56.287 -0.001 0.000 1.069 45 K CB 0.499 32.999 32.500 0.000 0.000 0.888 45 K HN 0.628 nan 8.250 nan 0.000 0.546 46 E N 1.863 122.066 120.200 0.005 0.000 2.384 46 E HA -0.022 4.339 4.350 0.019 0.000 0.266 46 E C 0.620 177.224 176.600 0.007 0.000 1.012 46 E CA 0.017 56.422 56.400 0.009 0.000 0.901 46 E CB 1.104 30.812 29.700 0.013 0.000 0.967 46 E HN 0.061 nan 8.360 nan 0.000 0.435 47 K N 1.610 122.015 120.400 0.008 0.000 2.103 47 K HA -0.169 4.163 4.320 0.019 0.000 0.207 47 K C 1.866 178.470 176.600 0.006 0.000 1.048 47 K CA 1.880 58.171 56.287 0.006 0.000 0.930 47 K CB -0.022 32.482 32.500 0.007 0.000 0.716 47 K HN 0.610 nan 8.250 nan 0.000 0.444 48 T N -2.074 112.485 114.554 0.008 0.000 3.118 48 T HA 0.058 4.419 4.350 0.019 0.000 0.260 48 T C 0.909 175.613 174.700 0.006 0.000 1.139 48 T CA 0.501 62.605 62.100 0.008 0.000 1.085 48 T CB 0.073 68.948 68.868 0.012 0.000 0.934 48 T HN 0.178 nan 8.240 nan 0.000 0.518 49 K N 0.518 120.921 120.400 0.005 0.000 2.665 49 K HA 0.190 4.521 4.320 0.019 0.000 0.194 49 K C -0.087 176.511 176.600 -0.003 0.000 1.135 49 K CA -0.318 55.970 56.287 0.001 0.000 1.089 49 K CB 0.760 33.262 32.500 0.004 0.000 0.817 49 K HN 0.336 nan 8.250 nan 0.000 0.506 50 Q N 0.786 120.584 119.800 -0.002 0.000 2.362 50 Q HA -0.038 4.314 4.340 0.019 0.000 0.305 50 Q C 0.914 176.909 176.000 -0.009 0.000 1.120 50 Q CA 1.803 57.603 55.803 -0.005 0.000 1.011 50 Q CB -0.045 28.692 28.738 -0.003 0.000 1.048 50 Q HN 0.557 nan 8.270 nan 0.000 0.386 51 G N 2.673 111.466 108.800 -0.012 0.000 2.279 51 G HA2 -0.287 3.685 3.960 0.019 0.000 0.223 51 G HA3 -0.287 3.685 3.960 0.019 0.000 0.223 51 G C -0.162 174.723 174.900 -0.025 0.000 1.015 51 G CA 0.078 45.167 45.100 -0.017 0.000 0.621 51 G HN 0.642 nan 8.290 nan 0.000 0.506 52 Q N 0.761 120.547 119.800 -0.024 0.000 2.349 52 Q HA 0.339 4.690 4.340 0.019 0.000 0.287 52 Q C 0.155 176.125 176.000 -0.050 0.000 1.044 52 Q CA 0.194 55.977 55.803 -0.035 0.000 0.918 52 Q CB 0.789 29.511 28.738 -0.027 0.000 1.242 52 Q HN 0.331 nan 8.270 nan 0.000 0.405 53 I N 4.321 124.847 120.570 -0.073 0.000 2.297 53 I HA 0.222 4.403 4.170 0.019 0.000 0.291 53 I C 0.089 176.114 176.117 -0.153 0.000 1.033 53 I CA 0.086 61.324 61.300 -0.103 0.000 1.253 53 I CB -0.218 37.714 38.000 -0.114 0.000 1.396 53 I HN 0.460 nan 8.210 nan 0.000 0.476 54 L N 5.793 126.936 121.223 -0.133 0.000 2.365 54 L HA 0.456 4.807 4.340 0.019 0.000 0.267 54 L C -0.451 176.298 176.870 -0.203 0.000 1.033 54 L CA -1.129 53.623 54.840 -0.146 0.000 0.802 54 L CB 0.690 42.728 42.059 -0.034 0.000 1.267 54 L HN 0.262 nan 8.230 nan 0.000 0.457 55 Y N 0.169 120.437 120.300 -0.054 0.000 2.442 55 Y HA 0.049 4.613 4.550 0.023 0.000 0.330 55 Y C 0.869 176.708 175.900 -0.102 0.000 1.129 55 Y CA 0.387 58.435 58.100 -0.086 0.000 1.365 55 Y CB 1.043 39.435 38.460 -0.113 0.000 1.233 55 Y HN 0.429 nan 8.280 nan 0.000 0.529 56 S N 6.143 121.855 115.700 0.021 0.000 2.499 56 S HA 0.174 4.655 4.470 0.019 0.000 0.275 56 S C -1.353 173.212 174.600 -0.059 0.000 1.257 56 S CA -1.630 56.560 58.200 -0.016 0.000 1.050 56 S CB 0.738 63.928 63.200 -0.017 0.000 0.937 56 S HN 0.512 nan 8.310 nan 0.000 0.490 57 P HA -0.085 nan 4.420 nan 0.000 0.217 57 P C 1.547 178.854 177.300 0.011 0.000 1.150 57 P CA 0.853 63.922 63.100 -0.051 0.000 0.832 57 P CB -0.065 31.664 31.700 0.049 0.000 0.787 58 V N 1.141 121.066 119.914 0.018 0.000 2.295 58 V HA -0.235 3.897 4.120 0.019 0.000 0.246 58 V C 2.912 179.032 176.094 0.042 0.000 1.049 58 V CA 2.371 64.692 62.300 0.035 0.000 1.024 58 V CB -1.759 30.076 31.823 0.021 0.000 0.648 58 V HN 0.111 nan 8.190 nan 0.000 0.447 59 A N -0.355 122.475 122.820 0.017 0.000 1.902 59 A HA -0.134 4.197 4.320 0.019 0.000 0.217 59 A C 2.235 179.840 177.584 0.035 0.000 1.181 59 A CA 1.725 53.774 52.037 0.020 0.000 0.623 59 A CB -0.544 18.458 19.000 0.003 0.000 0.818 59 A HN 0.487 nan 8.150 nan 0.000 0.443 60 L N -0.205 121.015 121.223 -0.004 0.000 2.046 60 L HA -0.224 4.128 4.340 0.019 0.000 0.208 60 L C 2.358 179.396 176.870 0.281 0.000 1.077 60 L CA 1.314 56.170 54.840 0.027 0.000 0.747 60 L CB -0.666 41.146 42.059 -0.411 0.000 0.896 60 L HN 0.394 nan 8.230 nan 0.000 0.432 61 N N 0.011 118.858 118.700 0.246 0.000 2.120 61 N HA -0.195 4.557 4.740 0.019 0.000 0.188 61 N C 1.732 177.402 175.510 0.267 0.000 1.024 61 N CA 1.290 54.526 53.050 0.308 0.000 0.852 61 N CB -0.142 38.477 38.487 0.220 0.000 1.003 61 N HN 0.446 nan 8.380 nan 0.000 0.424 62 E N 0.682 120.985 120.200 0.172 0.000 2.072 62 E HA -0.059 4.302 4.350 0.019 0.000 0.191 62 E C 1.968 178.633 176.600 0.108 0.000 0.985 62 E CA 0.931 57.409 56.400 0.130 0.000 0.801 62 E CB -0.064 29.683 29.700 0.079 0.000 0.750 62 E HN 0.336 nan 8.360 nan 0.000 0.452 63 A N 0.756 123.626 122.820 0.083 0.000 1.902 63 A HA -0.177 4.155 4.320 0.019 0.000 0.217 63 A C 1.895 179.431 177.584 -0.081 0.000 1.181 63 A CA 1.207 53.231 52.037 -0.022 0.000 0.623 63 A CB -0.737 18.213 19.000 -0.084 0.000 0.818 63 A HN 0.170 nan 8.150 nan 0.000 0.443 64 F N -0.069 119.871 119.950 -0.016 0.000 2.146 64 F HA -0.080 4.456 4.527 0.015 0.000 0.298 64 F C 2.298 177.973 175.800 -0.208 0.000 1.096 64 F CA 1.861 59.794 58.000 -0.111 0.000 1.275 64 F CB -0.125 38.830 39.000 -0.076 0.000 1.008 64 F HN 0.186 nan 8.300 nan 0.000 0.480 65 K N 0.456 120.939 120.400 0.138 0.000 2.032 65 K HA -0.275 4.057 4.320 0.019 0.000 0.209 65 K C 2.085 178.732 176.600 0.078 0.000 1.048 65 K CA 1.905 58.294 56.287 0.171 0.000 0.927 65 K CB -0.177 32.529 32.500 0.343 0.000 0.712 65 K HN 0.092 nan 8.250 nan 0.000 0.441 66 E N 0.763 120.994 120.200 0.052 0.000 2.058 66 E HA -0.181 4.181 4.350 0.019 0.000 0.194 66 E C 1.758 178.352 176.600 -0.011 0.000 0.997 66 E CA 1.654 58.070 56.400 0.028 0.000 0.801 66 E CB 0.122 29.826 29.700 0.006 0.000 0.746 66 E HN 0.160 nan 8.360 nan 0.000 0.450 67 K N 0.015 120.369 120.400 -0.077 0.000 2.057 67 K HA -0.083 4.249 4.320 0.019 0.000 0.206 67 K C 2.343 178.895 176.600 -0.080 0.000 1.050 67 K CA 0.942 57.169 56.287 -0.100 0.000 0.935 67 K CB -0.478 31.908 32.500 -0.189 0.000 0.715 67 K HN 0.263 nan 8.250 nan 0.000 0.439 68 L N 1.146 122.262 121.223 -0.178 0.000 2.027 68 L HA -0.144 4.208 4.340 0.019 0.000 0.206 68 L C 2.335 179.300 176.870 0.158 0.000 1.074 68 L CA 1.287 56.005 54.840 -0.204 0.000 0.745 68 L CB -0.387 41.192 42.059 -0.800 0.000 0.898 68 L HN 0.209 nan 8.230 nan 0.000 0.433 69 E N 0.218 120.512 120.200 0.157 0.000 2.153 69 E HA -0.196 4.166 4.350 0.019 0.000 0.194 69 E C 2.238 178.940 176.600 0.170 0.000 0.988 69 E CA 1.025 57.566 56.400 0.236 0.000 0.811 69 E CB -0.162 29.672 29.700 0.223 0.000 0.746 69 E HN 0.499 nan 8.360 nan 0.000 0.466 70 A N 1.485 124.376 122.820 0.118 0.000 2.015 70 A HA -0.130 4.201 4.320 0.019 0.000 0.219 70 A C 1.827 179.477 177.584 0.110 0.000 1.163 70 A CA 1.044 53.133 52.037 0.088 0.000 0.646 70 A CB 0.011 19.040 19.000 0.048 0.000 0.806 70 A HN -0.073 nan 8.150 nan 0.000 0.448 71 K N -1.051 119.455 120.400 0.177 0.000 2.437 71 K HA 0.204 4.535 4.320 0.019 0.000 0.198 71 K C 0.950 177.661 176.600 0.184 0.000 1.024 71 K CA 0.620 57.035 56.287 0.214 0.000 1.148 71 K CB -0.110 32.585 32.500 0.325 0.000 0.860 71 K HN 0.729 nan 8.250 nan 0.000 0.515 72 G N 0.920 109.816 108.800 0.160 0.000 2.141 72 G HA2 -0.216 3.756 3.960 0.019 0.000 0.242 72 G HA3 -0.216 3.756 3.960 0.019 0.000 0.242 72 G C -0.523 174.390 174.900 0.022 0.000 0.982 72 G CA -0.305 44.832 45.100 0.062 0.000 0.662 72 G HN 0.217 nan 8.290 nan 0.000 0.527 73 W N 1.222 122.584 121.300 0.104 0.000 2.287 73 W HA 0.669 5.342 4.660 0.022 0.000 0.313 73 W C 0.789 177.433 176.519 0.210 0.000 1.267 73 W CA -0.181 57.260 57.345 0.159 0.000 1.201 73 W CB 0.747 30.310 29.460 0.171 0.000 1.196 73 W HN 0.051 nan 8.180 nan 0.000 0.536 74 K N 1.539 122.124 120.400 0.309 0.000 2.443 74 K HA 0.246 4.577 4.320 0.019 0.000 0.251 74 K C -0.580 176.112 176.600 0.152 0.000 0.972 74 K CA -1.300 55.115 56.287 0.213 0.000 0.833 74 K CB 2.320 34.889 32.500 0.115 0.000 1.317 74 K HN 0.415 nan 8.250 nan 0.000 0.441 75 E N 1.092 121.342 120.200 0.084 0.000 2.413 75 E HA 0.034 4.396 4.350 0.019 0.000 0.263 75 E C -1.054 175.582 176.600 0.061 0.000 1.015 75 E CA 0.298 56.716 56.400 0.029 0.000 0.916 75 E CB 0.851 30.558 29.700 0.012 0.000 0.947 75 E HN 0.391 nan 8.360 nan 0.000 0.440 76 S N 2.809 118.556 115.700 0.078 0.000 2.546 76 S HA 0.538 5.020 4.470 0.019 0.000 0.274 76 S C -1.358 173.437 174.600 0.326 0.000 1.121 76 S CA -0.844 57.454 58.200 0.163 0.000 0.887 76 S CB 1.321 64.589 63.200 0.113 0.000 1.094 76 S HN 0.590 nan 8.310 nan 0.000 0.474 77 R N 1.435 122.128 120.500 0.321 0.000 2.673 77 R HA 0.641 4.993 4.340 0.019 0.000 0.281 77 R C -1.587 174.816 176.300 0.172 0.000 0.991 77 R CA -0.387 55.878 56.100 0.275 0.000 0.896 77 R CB 2.064 32.414 30.300 0.083 0.000 1.201 77 R HN 0.573 nan 8.270 nan 0.000 0.457 78 T N 2.604 117.156 114.554 -0.004 0.000 2.841 78 T HA 0.458 4.819 4.350 0.019 0.000 0.285 78 T C -1.124 173.572 174.700 -0.007 0.000 0.991 78 T CA -0.769 61.279 62.100 -0.087 0.000 0.966 78 T CB 0.648 69.274 68.868 -0.403 0.000 0.962 78 T HN 0.608 nan 8.240 nan 0.000 0.438 79 N N 3.315 122.021 118.700 0.009 0.000 2.466 79 N HA 0.633 5.384 4.740 0.019 0.000 0.294 79 N C -1.223 174.309 175.510 0.036 0.000 1.129 79 N CA -0.257 52.750 53.050 -0.072 0.000 0.931 79 N CB 1.739 40.172 38.487 -0.091 0.000 1.193 79 N HN 0.778 nan 8.380 nan 0.000 0.500 80 Y N -1.910 118.326 120.300 -0.107 0.000 2.662 80 Y HA 0.450 5.011 4.550 0.019 0.000 0.334 80 Y C -2.069 173.727 175.900 -0.173 0.000 1.185 80 Y CA -1.294 56.775 58.100 -0.052 0.000 1.074 80 Y CB 0.412 38.857 38.460 -0.026 0.000 1.330 80 Y HN 0.314 nan 8.280 nan 0.000 0.458 81 Y N 2.199 122.622 120.300 0.204 0.000 2.341 81 Y HA 0.613 5.175 4.550 0.020 0.000 0.337 81 Y C 0.335 176.337 175.900 0.170 0.000 1.014 81 Y CA -1.025 57.149 58.100 0.123 0.000 1.111 81 Y CB 1.965 40.466 38.460 0.067 0.000 1.194 81 Y HN 0.707 nan 8.280 nan 0.000 0.462 82 V N 0.111 120.173 119.914 0.247 0.000 2.975 82 V HA 0.932 5.063 4.120 0.019 0.000 0.318 82 V C -0.288 175.889 176.094 0.139 0.000 1.077 82 V CA -0.382 62.031 62.300 0.189 0.000 1.000 82 V CB 1.780 33.703 31.823 0.165 0.000 1.066 82 V HN 0.781 nan 8.190 nan 0.000 0.452 83 T N 0.575 115.187 114.554 0.097 0.000 2.792 83 T HA 0.666 5.027 4.350 0.019 0.000 0.303 83 T C 0.630 175.358 174.700 0.047 0.000 1.310 83 T CA 0.214 62.356 62.100 0.070 0.000 1.007 83 T CB 1.641 70.547 68.868 0.064 0.000 1.335 83 T HN 1.429 nan 8.240 nan 0.000 0.504 84 A N 0.900 123.741 122.820 0.036 0.000 2.119 84 A HA 0.207 4.538 4.320 0.019 0.000 0.216 84 A C 0.880 178.475 177.584 0.019 0.000 1.152 84 A CA 0.562 52.614 52.037 0.025 0.000 0.708 84 A CB -0.287 18.725 19.000 0.020 0.000 0.805 84 A HN 0.730 nan 8.150 nan 0.000 0.460 85 D N 0.006 120.418 120.400 0.019 0.000 2.338 85 D HA 0.206 4.858 4.640 0.019 0.000 0.255 85 D C -1.773 174.534 176.300 0.012 0.000 1.237 85 D CA -1.764 52.244 54.000 0.013 0.000 0.883 85 D CB 1.245 42.053 40.800 0.013 0.000 1.087 85 D HN 0.023 nan 8.370 nan 0.000 0.485 86 P HA -0.154 nan 4.420 nan 0.000 0.215 86 P C 1.310 178.612 177.300 0.003 0.000 1.153 86 P CA 1.232 64.335 63.100 0.004 0.000 0.853 86 P CB 0.311 32.012 31.700 0.001 0.000 0.788 87 K N -0.012 120.390 120.400 0.002 0.000 2.026 87 K HA -0.111 4.221 4.320 0.019 0.000 0.208 87 K C 2.020 178.621 176.600 0.003 0.000 1.048 87 K CA 1.212 57.499 56.287 0.001 0.000 0.929 87 K CB -0.661 31.839 32.500 0.000 0.000 0.713 87 K HN 0.061 nan 8.250 nan 0.000 0.439 88 L N 0.977 122.204 121.223 0.006 0.000 2.131 88 L HA -0.185 4.166 4.340 0.019 0.000 0.210 88 L C 2.382 179.260 176.870 0.013 0.000 1.092 88 L CA 0.931 55.776 54.840 0.009 0.000 0.759 88 L CB -0.347 41.720 42.059 0.013 0.000 0.903 88 L HN 0.277 nan 8.230 nan 0.000 0.435 89 I N -0.372 120.207 120.570 0.014 0.000 2.113 89 I HA -0.305 3.877 4.170 0.019 0.000 0.238 89 I C 2.725 178.842 176.117 0.000 0.000 1.070 89 I CA 1.364 62.672 61.300 0.013 0.000 1.332 89 I CB -0.333 37.671 38.000 0.008 0.000 1.044 89 I HN 0.205 nan 8.210 nan 0.000 0.402 90 R N 0.339 120.836 120.500 -0.004 0.000 2.127 90 R HA -0.219 4.132 4.340 0.019 0.000 0.238 90 R C 2.204 178.499 176.300 -0.008 0.000 1.134 90 R CA 1.449 57.544 56.100 -0.009 0.000 0.975 90 R CB -0.328 29.967 30.300 -0.007 0.000 0.865 90 R HN 0.478 nan 8.270 nan 0.000 0.447 91 E N 0.215 120.413 120.200 -0.003 0.000 2.046 91 E HA -0.136 4.226 4.350 0.019 0.000 0.190 91 E C 1.490 178.089 176.600 -0.002 0.000 0.982 91 E CA 1.670 58.068 56.400 -0.004 0.000 0.800 91 E CB 0.188 29.886 29.700 -0.002 0.000 0.756 91 E HN 0.379 nan 8.360 nan 0.000 0.449 92 T N -1.053 113.504 114.554 0.005 0.000 3.107 92 T HA 0.014 4.375 4.350 0.019 0.000 0.249 92 T C 1.764 176.471 174.700 0.012 0.000 1.096 92 T CA -0.132 61.976 62.100 0.014 0.000 1.012 92 T CB 0.073 68.960 68.868 0.032 0.000 0.977 92 T HN 0.014 nan 8.240 nan 0.000 0.527 93 L N 3.183 124.402 121.223 -0.007 0.000 2.034 93 L HA -0.121 4.231 4.340 0.019 0.000 0.217 93 L C 2.539 179.385 176.870 -0.039 0.000 1.077 93 L CA 2.367 57.187 54.840 -0.033 0.000 0.769 93 L CB -0.820 41.212 42.059 -0.044 0.000 0.890 93 L HN 0.599 nan 8.230 nan 0.000 0.435 94 S N -2.447 113.235 115.700 -0.030 0.000 2.556 94 S HA 0.239 4.721 4.470 0.019 0.000 0.216 94 S C 0.682 175.273 174.600 -0.014 0.000 0.970 94 S CA -0.534 57.645 58.200 -0.035 0.000 0.912 94 S CB -0.521 62.652 63.200 -0.046 0.000 0.790 94 S HN 0.256 nan 8.310 nan 0.000 0.504 95 L N 1.058 122.283 121.223 0.004 0.000 2.479 95 L HA 0.521 4.872 4.340 0.019 0.000 0.248 95 L C 0.700 177.592 176.870 0.037 0.000 1.205 95 L CA -0.805 54.044 54.840 0.015 0.000 0.817 95 L CB 0.165 42.234 42.059 0.016 0.000 1.162 95 L HN 0.105 nan 8.230 nan 0.000 0.486 96 E N 0.675 120.898 120.200 0.038 0.000 2.343 96 E HA 0.147 4.509 4.350 0.019 0.000 0.269 96 E C -1.804 174.853 176.600 0.095 0.000 1.047 96 E CA -1.731 54.703 56.400 0.058 0.000 0.874 96 E CB 1.112 30.836 29.700 0.041 0.000 1.033 96 E HN 0.165 nan 8.360 nan 0.000 0.409 97 P HA -0.267 nan 4.420 nan 0.000 0.219 97 P C 0.245 177.669 177.300 0.205 0.000 1.161 97 P CA 1.938 65.197 63.100 0.264 0.000 0.909 97 P CB 0.216 32.054 31.700 0.230 0.000 0.793 98 E N -0.564 119.696 120.200 0.100 0.000 2.058 98 E HA -0.205 4.156 4.350 0.019 0.000 0.194 98 E C 2.084 178.645 176.600 -0.065 0.000 0.997 98 E CA 1.261 57.660 56.400 -0.001 0.000 0.801 98 E CB -0.926 28.781 29.700 0.012 0.000 0.746 98 E HN 0.423 nan 8.360 nan 0.000 0.450 99 E N 0.418 120.605 120.200 -0.022 0.000 2.152 99 E HA -0.190 4.172 4.350 0.019 0.000 0.192 99 E C 2.032 178.602 176.600 -0.050 0.000 0.983 99 E CA 0.668 57.047 56.400 -0.034 0.000 0.818 99 E CB 0.079 29.773 29.700 -0.010 0.000 0.758 99 E HN 0.343 nan 8.360 nan 0.000 0.467 100 Q N 0.498 120.286 119.800 -0.021 0.000 2.030 100 Q HA -0.225 4.127 4.340 0.019 0.000 0.204 100 Q C 2.224 178.150 176.000 -0.124 0.000 0.986 100 Q CA 1.638 57.439 55.803 -0.002 0.000 0.843 100 Q CB -0.205 28.616 28.738 0.138 0.000 0.904 100 Q HN 0.093 nan 8.270 nan 0.000 0.420 101 K N 1.403 121.576 120.400 -0.378 0.000 2.032 101 K HA -0.241 4.090 4.320 0.019 0.000 0.209 101 K C 2.131 178.565 176.600 -0.277 0.000 1.048 101 K CA 1.643 57.572 56.287 -0.597 0.000 0.927 101 K CB -0.071 31.771 32.500 -1.096 0.000 0.712 101 K HN -0.010 nan 8.250 nan 0.000 0.441 102 K N 0.417 120.698 120.400 -0.199 0.000 2.009 102 K HA -0.152 4.180 4.320 0.019 0.000 0.210 102 K C 1.929 178.481 176.600 -0.080 0.000 1.049 102 K CA 1.855 58.074 56.287 -0.114 0.000 0.929 102 K CB -0.134 32.317 32.500 -0.081 0.000 0.714 102 K HN 0.050 nan 8.250 nan 0.000 0.440 103 V N 1.734 121.609 119.914 -0.066 0.000 2.287 103 V HA -0.288 3.843 4.120 0.019 0.000 0.248 103 V C 2.362 178.435 176.094 -0.035 0.000 1.053 103 V CA 2.059 64.335 62.300 -0.040 0.000 1.027 103 V CB -0.403 31.404 31.823 -0.026 0.000 0.646 103 V HN 0.347 nan 8.190 nan 0.000 0.447 104 I N -0.131 120.415 120.570 -0.040 0.000 2.142 104 I HA -0.249 3.933 4.170 0.019 0.000 0.240 104 I C 2.557 178.658 176.117 -0.026 0.000 1.078 104 I CA 1.806 63.093 61.300 -0.022 0.000 1.343 104 I CB -0.544 37.452 38.000 -0.008 0.000 1.046 104 I HN 0.382 nan 8.210 nan 0.000 0.405 105 E N 0.982 121.153 120.200 -0.048 0.000 2.204 105 E HA -0.162 4.200 4.350 0.019 0.000 0.194 105 E C 2.255 178.837 176.600 -0.030 0.000 0.989 105 E CA 1.066 57.443 56.400 -0.039 0.000 0.824 105 E CB -0.143 29.522 29.700 -0.057 0.000 0.756 105 E HN 0.522 nan 8.360 nan 0.000 0.477 106 A N 1.328 124.128 122.820 -0.033 0.000 2.015 106 A HA 0.028 4.360 4.320 0.019 0.000 0.219 106 A C 2.212 179.786 177.584 -0.016 0.000 1.163 106 A CA 1.272 53.294 52.037 -0.024 0.000 0.646 106 A CB -0.158 18.826 19.000 -0.026 0.000 0.806 106 A HN 0.238 nan 8.150 nan 0.000 0.448 107 A N -1.658 121.153 122.820 -0.014 0.000 2.307 107 A HA 0.441 4.772 4.320 0.019 0.000 0.218 107 A C 1.639 179.219 177.584 -0.006 0.000 1.228 107 A CA 0.989 53.021 52.037 -0.008 0.000 0.857 107 A CB -0.938 18.058 19.000 -0.006 0.000 0.897 107 A HN 1.782 nan 8.150 nan 0.000 0.495 108 G N -0.471 108.325 108.800 -0.007 0.000 2.143 108 G HA2 -0.227 3.744 3.960 0.019 0.000 0.248 108 G HA3 -0.227 3.744 3.960 0.019 0.000 0.248 108 G C 0.013 174.913 174.900 0.000 0.000 0.991 108 G CA 0.519 45.616 45.100 -0.004 0.000 0.689 108 G HN 0.388 nan 8.290 nan 0.000 0.522 109 K N 0.537 120.937 120.400 0.001 0.000 2.164 109 K HA 0.443 4.775 4.320 0.019 0.000 0.258 109 K C 0.252 176.860 176.600 0.013 0.000 0.951 109 K CA -0.834 55.458 56.287 0.008 0.000 0.844 109 K CB 1.741 34.247 32.500 0.011 0.000 1.099 109 K HN 0.475 nan 8.250 nan 0.000 0.435 110 E N 1.278 121.491 120.200 0.022 0.000 2.344 110 E HA 0.224 4.585 4.350 0.019 0.000 0.270 110 E C -0.987 175.646 176.600 0.055 0.000 1.021 110 E CA -0.324 56.096 56.400 0.033 0.000 0.887 110 E CB 0.678 30.398 29.700 0.034 0.000 0.997 110 E HN 0.551 nan 8.360 nan 0.000 0.429 111 A N 6.029 128.892 122.820 0.072 0.000 2.271 111 A HA 0.429 4.760 4.320 0.019 0.000 0.317 111 A C -0.747 176.975 177.584 0.229 0.000 1.245 111 A CA -0.656 51.467 52.037 0.143 0.000 0.857 111 A CB 0.415 19.454 19.000 0.066 0.000 1.175 111 A HN 0.671 nan 8.150 nan 0.000 0.512 112 L N 2.804 124.152 121.223 0.209 0.000 2.287 112 L HA 0.405 4.757 4.340 0.019 0.000 0.287 112 L C 0.459 177.352 176.870 0.038 0.000 1.022 112 L CA -0.517 54.400 54.840 0.127 0.000 0.814 112 L CB 1.510 43.608 42.059 0.065 0.000 1.217 112 L HN 0.733 nan 8.230 nan 0.000 0.420 113 K N 2.128 122.463 120.400 -0.108 0.000 2.298 113 K HA 0.420 4.751 4.320 0.019 0.000 0.280 113 K C -0.300 176.094 176.600 -0.344 0.000 1.032 113 K CA 0.057 56.023 56.287 -0.535 0.000 0.958 113 K CB 1.152 33.320 32.500 -0.554 0.000 0.978 113 K HN 0.622 nan 8.250 nan 0.000 0.472 114 S N 2.194 117.596 115.700 -0.497 0.000 2.819 114 S HA 0.697 5.179 4.470 0.019 0.000 0.299 114 S C -1.967 172.243 174.600 -0.650 0.000 1.192 114 S CA -0.599 57.309 58.200 -0.487 0.000 0.847 114 S CB 0.677 63.580 63.200 -0.495 0.000 1.224 114 S HN 0.667 nan 8.310 nan 0.000 0.537 115 Y N -0.682 119.166 120.300 -0.752 0.000 2.960 115 Y HA 0.664 5.226 4.550 0.019 0.000 0.361 115 Y C -1.920 173.867 175.900 -0.189 0.000 1.318 115 Y CA -1.107 56.647 58.100 -0.577 0.000 1.103 115 Y CB 0.315 38.584 38.460 -0.318 0.000 1.650 115 Y HN 0.699 nan 8.280 nan 0.000 0.436 116 N N 0.483 119.246 118.700 0.104 0.000 2.324 116 N HA 0.460 5.212 4.740 0.019 0.000 0.285 116 N C -2.264 173.451 175.510 0.341 0.000 1.076 116 N CA -0.908 52.221 53.050 0.133 0.000 0.864 116 N CB 2.576 41.087 38.487 0.040 0.000 1.632 116 N HN 0.684 nan 8.380 nan 0.000 0.478 117 Q N 1.113 121.180 119.800 0.444 0.000 2.331 117 Q HA 0.636 4.988 4.340 0.019 0.000 0.272 117 Q C -1.695 174.501 176.000 0.325 0.000 1.062 117 Q CA -0.698 55.375 55.803 0.450 0.000 0.806 117 Q CB 1.841 30.774 28.738 0.325 0.000 1.312 117 Q HN 0.678 nan 8.270 nan 0.000 0.431 118 T N -0.433 114.252 114.554 0.219 0.000 2.893 118 T HA 0.313 4.675 4.350 0.019 0.000 0.293 118 T C -0.002 174.618 174.700 -0.134 0.000 1.027 118 T CA -0.724 61.369 62.100 -0.012 0.000 0.988 118 T CB 1.390 70.181 68.868 -0.128 0.000 1.043 118 T HN 0.528 nan 8.240 nan 0.000 0.461 119 D N 0.945 121.137 120.400 -0.346 0.000 2.178 119 D HA 0.035 4.686 4.640 0.019 0.000 0.202 119 D C -0.010 175.943 176.300 -0.578 0.000 0.974 119 D CA 1.318 54.943 54.000 -0.626 0.000 0.841 119 D CB 0.022 40.100 40.800 -1.203 0.000 0.953 119 D HN 0.642 nan 8.370 nan 0.000 0.478 120 F N 0.816 120.832 119.950 0.111 0.000 2.434 120 F HA 0.404 4.944 4.527 0.020 0.000 0.367 120 F C -0.314 175.705 175.800 0.364 0.000 1.093 120 F CA -0.903 57.244 58.000 0.246 0.000 1.085 120 F CB 1.631 40.704 39.000 0.121 0.000 1.322 120 F HN -0.425 nan 8.300 nan 0.000 0.452 121 V N 3.453 123.659 119.914 0.486 0.000 2.638 121 V HA 0.560 4.691 4.120 0.019 0.000 0.306 121 V C -0.693 175.423 176.094 0.037 0.000 1.052 121 V CA -0.965 61.498 62.300 0.271 0.000 0.885 121 V CB 2.345 34.185 31.823 0.028 0.000 0.999 121 V HN 0.674 nan 8.190 nan 0.000 0.424 122 K N 2.736 122.970 120.400 -0.276 0.000 2.543 122 K HA 0.369 4.701 4.320 0.019 0.000 0.255 122 K C -0.986 175.383 176.600 -0.384 0.000 0.934 122 K CA -0.550 55.371 56.287 -0.610 0.000 0.810 122 K CB 1.731 33.275 32.500 -1.593 0.000 1.315 122 K HN 0.637 nan 8.250 nan 0.000 0.433 123 D N 3.873 124.156 120.400 -0.194 0.000 2.692 123 D HA -0.198 4.454 4.640 0.019 0.000 0.233 123 D C -0.653 175.658 176.300 0.019 0.000 1.172 123 D CA 1.429 55.401 54.000 -0.045 0.000 0.636 123 D CB -0.554 40.260 40.800 0.024 0.000 1.028 123 D HN 0.823 nan 8.370 nan 0.000 0.419 124 R N -3.073 117.442 120.500 0.026 0.000 3.531 124 R HA -0.201 4.151 4.340 0.019 0.000 0.280 124 R C -0.625 175.736 176.300 0.102 0.000 1.130 124 R CA 0.716 56.862 56.100 0.076 0.000 0.757 124 R CB -1.713 28.645 30.300 0.098 0.000 1.218 124 R HN 0.191 nan 8.270 nan 0.000 0.454 125 V N -0.087 119.889 119.914 0.103 0.000 2.638 125 V HA 0.766 4.897 4.120 0.019 0.000 0.306 125 V C -0.095 176.172 176.094 0.289 0.000 1.052 125 V CA -0.458 61.956 62.300 0.191 0.000 0.885 125 V CB 2.024 34.011 31.823 0.274 0.000 0.999 125 V HN 0.287 nan 8.190 nan 0.000 0.424 126 A N 5.800 128.754 122.820 0.223 0.000 2.331 126 A HA 0.931 5.263 4.320 0.019 0.000 0.320 126 A C -0.885 176.851 177.584 0.254 0.000 1.138 126 A CA -0.508 51.664 52.037 0.225 0.000 0.790 126 A CB 0.850 19.889 19.000 0.065 0.000 1.206 126 A HN 0.757 nan 8.150 nan 0.000 0.470 127 I N 1.937 122.650 120.570 0.238 0.000 2.465 127 I HA 0.376 4.558 4.170 0.019 0.000 0.291 127 I C -0.551 175.670 176.117 0.172 0.000 1.014 127 I CA -0.462 60.903 61.300 0.108 0.000 1.093 127 I CB 1.978 39.864 38.000 -0.189 0.000 1.267 127 I HN 0.576 nan 8.210 nan 0.000 0.431 128 E N 5.843 126.119 120.200 0.126 0.000 2.210 128 E HA 0.460 4.822 4.350 0.019 0.000 0.266 128 E C -1.208 175.353 176.600 -0.065 0.000 0.883 128 E CA -0.659 55.777 56.400 0.061 0.000 0.761 128 E CB 3.149 32.865 29.700 0.028 0.000 1.156 128 E HN 0.196 nan 8.360 nan 0.000 0.412 129 V N 3.687 123.527 119.914 -0.123 0.000 2.357 129 V HA 0.249 4.380 4.120 0.019 0.000 0.284 129 V C -0.210 175.634 176.094 -0.417 0.000 1.018 129 V CA -0.701 61.358 62.300 -0.402 0.000 0.841 129 V CB 1.475 32.982 31.823 -0.526 0.000 0.991 129 V HN 0.470 nan 8.190 nan 0.000 0.437 130 Q N 4.605 124.045 119.800 -0.599 0.000 2.310 130 Q HA 0.518 4.869 4.340 0.019 0.000 0.270 130 Q C -1.359 174.240 176.000 -0.669 0.000 1.025 130 Q CA -0.152 55.371 55.803 -0.466 0.000 0.772 130 Q CB 2.506 31.118 28.738 -0.210 0.000 1.253 130 Q HN 0.756 nan 8.270 nan 0.000 0.450 131 F N 1.081 120.994 119.950 -0.062 0.000 2.523 131 F HA 0.562 5.098 4.527 0.015 0.000 0.322 131 F C 0.720 176.486 175.800 -0.057 0.000 1.361 131 F CA -0.581 57.394 58.000 -0.041 0.000 1.151 131 F CB 1.508 40.493 39.000 -0.024 0.000 1.391 131 F HN 0.607 nan 8.300 nan 0.000 0.566 132 G N -0.027 108.794 108.800 0.036 0.000 2.772 132 G HA2 0.325 4.297 3.960 0.019 0.000 0.284 132 G HA3 0.325 4.297 3.960 0.019 0.000 0.284 132 G C -1.059 173.816 174.900 -0.042 0.000 1.217 132 G CA -0.862 44.228 45.100 -0.016 0.000 0.831 132 G HN -0.156 nan 8.290 nan 0.000 0.523 133 K N -0.020 120.415 120.400 0.059 0.000 2.380 133 K HA 0.133 4.465 4.320 0.019 0.000 0.267 133 K C 1.134 177.754 176.600 0.033 0.000 0.990 133 K CA -0.054 56.246 56.287 0.022 0.000 0.946 133 K CB 0.261 32.925 32.500 0.273 0.000 0.937 133 K HN 0.566 nan 8.250 nan 0.000 0.491 134 Y N 0.242 120.621 120.300 0.131 0.000 2.165 134 Y HA -0.289 4.271 4.550 0.017 0.000 0.286 134 Y C 2.535 178.460 175.900 0.041 0.000 1.155 134 Y CA 1.619 59.757 58.100 0.064 0.000 1.164 134 Y CB -0.645 37.827 38.460 0.020 0.000 0.978 134 Y HN 0.681 nan 8.280 nan 0.000 0.513 135 S N 0.022 115.801 115.700 0.132 0.000 2.400 135 S HA -0.243 4.238 4.470 0.019 0.000 0.232 135 S C 1.720 176.244 174.600 -0.128 0.000 1.025 135 S CA 1.349 59.508 58.200 -0.069 0.000 0.993 135 S CB -1.264 61.779 63.200 -0.262 0.000 0.808 135 S HN 0.411 nan 8.310 nan 0.000 0.478 136 F N 1.563 121.560 119.950 0.078 0.000 2.293 136 F HA 0.066 4.604 4.527 0.018 0.000 0.300 136 F C 2.454 178.318 175.800 0.106 0.000 1.086 136 F CA 0.580 58.629 58.000 0.081 0.000 1.375 136 F CB -0.478 38.532 39.000 0.017 0.000 1.045 136 F HN 0.093 nan 8.300 nan 0.000 0.516 137 V N -0.217 119.829 119.914 0.220 0.000 2.379 137 V HA -0.229 3.903 4.120 0.019 0.000 0.245 137 V C 2.564 178.743 176.094 0.142 0.000 1.044 137 V CA 1.612 63.994 62.300 0.136 0.000 1.036 137 V CB -1.225 30.648 31.823 0.084 0.000 0.664 137 V HN 0.336 nan 8.190 nan 0.000 0.453 138 A N -0.859 122.076 122.820 0.191 0.000 1.902 138 A HA -0.270 4.062 4.320 0.019 0.000 0.217 138 A C 2.168 179.937 177.584 0.308 0.000 1.181 138 A CA 2.026 54.249 52.037 0.310 0.000 0.623 138 A CB -0.781 18.358 19.000 0.232 0.000 0.818 138 A HN 0.605 nan 8.150 nan 0.000 0.443 139 Y N 0.993 121.353 120.300 0.101 0.000 2.181 139 Y HA -0.211 4.351 4.550 0.019 0.000 0.288 139 Y C 1.956 177.890 175.900 0.056 0.000 1.146 139 Y CA 1.960 60.102 58.100 0.070 0.000 1.164 139 Y CB -0.158 38.307 38.460 0.010 0.000 0.982 139 Y HN 0.356 nan 8.280 nan 0.000 0.515 140 D N -0.074 120.386 120.400 0.100 0.000 2.084 140 D HA -0.192 4.459 4.640 0.019 0.000 0.194 140 D C 2.322 178.527 176.300 -0.159 0.000 0.990 140 D CA 1.766 55.718 54.000 -0.080 0.000 0.826 140 D CB -0.466 40.303 40.800 -0.051 0.000 0.971 140 D HN 0.362 nan 8.370 nan 0.000 0.453 141 L N -0.785 120.377 121.223 -0.102 0.000 2.027 141 L HA -0.097 4.254 4.340 0.019 0.000 0.206 141 L C 2.161 178.764 176.870 -0.446 0.000 1.074 141 L CA 1.008 55.684 54.840 -0.275 0.000 0.745 141 L CB -0.442 41.254 42.059 -0.605 0.000 0.898 141 L HN -0.005 nan 8.230 nan 0.000 0.433 142 F N -1.752 118.163 119.950 -0.059 0.000 2.754 142 F HA 0.043 4.582 4.527 0.019 0.000 0.297 142 F C 1.795 177.508 175.800 -0.146 0.000 1.122 142 F CA 0.082 58.033 58.000 -0.082 0.000 1.400 142 F CB 0.004 38.960 39.000 -0.075 0.000 1.117 142 F HN -0.207 nan 8.300 nan 0.000 0.587 143 V N -0.953 118.872 119.914 -0.148 0.000 2.950 143 V HA -0.005 4.127 4.120 0.019 0.000 0.231 143 V C 1.954 177.893 176.094 -0.258 0.000 1.205 143 V CA 0.340 62.450 62.300 -0.318 0.000 1.239 143 V CB -0.261 31.084 31.823 -0.797 0.000 1.050 143 V HN -0.042 nan 8.190 nan 0.000 0.498 144 K N -0.144 120.077 120.400 -0.298 0.000 1.985 144 K HA -0.147 4.184 4.320 0.019 0.000 0.210 144 K C 2.229 178.927 176.600 0.163 0.000 1.047 144 K CA 1.781 58.040 56.287 -0.047 0.000 0.932 144 K CB -0.358 32.116 32.500 -0.043 0.000 0.716 144 K HN 0.457 nan 8.250 nan 0.000 0.439 145 H N 0.219 119.361 119.070 0.119 0.000 2.387 145 H HA -0.039 4.529 4.556 0.019 0.000 0.299 145 H C 2.170 177.585 175.328 0.146 0.000 1.090 145 H CA 1.176 57.303 56.048 0.131 0.000 1.332 145 H CB -0.014 29.736 29.762 -0.020 0.000 1.386 145 H HN 0.148 nan 8.280 nan 0.000 0.516 146 M N 0.041 119.745 119.600 0.173 0.000 2.132 146 M HA -0.052 4.440 4.480 0.019 0.000 0.263 146 M C 2.599 178.963 176.300 0.108 0.000 1.065 146 M CA 1.069 56.449 55.300 0.135 0.000 1.122 146 M CB -0.935 31.697 32.600 0.053 0.000 1.365 146 M HN 0.221 nan 8.290 nan 0.000 0.411 147 A N -0.559 122.267 122.820 0.010 0.000 1.902 147 A HA -0.170 4.162 4.320 0.019 0.000 0.217 147 A C 1.981 179.506 177.584 -0.098 0.000 1.181 147 A CA 1.470 53.426 52.037 -0.135 0.000 0.623 147 A CB -1.029 17.850 19.000 -0.202 0.000 0.818 147 A HN 0.407 nan 8.150 nan 0.000 0.443 148 F N -2.425 117.588 119.950 0.105 0.000 2.259 148 F HA -0.063 4.476 4.527 0.020 0.000 0.298 148 F C 2.162 178.047 175.800 0.143 0.000 1.088 148 F CA 1.385 59.462 58.000 0.129 0.000 1.358 148 F CB -0.392 38.701 39.000 0.156 0.000 1.040 148 F HN 0.403 nan 8.300 nan 0.000 0.505 149 Y N 0.235 120.643 120.300 0.180 0.000 2.184 149 Y HA -0.152 4.410 4.550 0.021 0.000 0.290 149 Y C 2.276 178.193 175.900 0.029 0.000 1.129 149 Y CA 1.217 59.366 58.100 0.081 0.000 1.144 149 Y CB -0.727 37.759 38.460 0.043 0.000 0.995 149 Y HN -0.165 nan 8.280 nan 0.000 0.513 150 V N -0.682 119.226 119.914 -0.010 0.000 2.407 150 V HA -0.240 3.891 4.120 0.019 0.000 0.248 150 V C 1.986 178.008 176.094 -0.121 0.000 1.055 150 V CA 2.132 64.354 62.300 -0.131 0.000 1.049 150 V CB -0.737 31.039 31.823 -0.078 0.000 0.662 150 V HN 0.351 nan 8.190 nan 0.000 0.455 151 S N -0.756 114.904 115.700 -0.067 0.000 2.701 151 S HA 0.030 4.511 4.470 0.019 0.000 0.220 151 S C 0.665 175.259 174.600 -0.011 0.000 0.954 151 S CA 0.445 58.623 58.200 -0.036 0.000 0.936 151 S CB -0.653 62.531 63.200 -0.026 0.000 0.777 151 S HN 0.779 nan 8.310 nan 0.000 0.518 152 D N 0.974 121.344 120.400 -0.050 0.000 2.697 152 D HA -0.145 4.506 4.640 0.019 0.000 0.238 152 D C 0.735 177.066 176.300 0.052 0.000 1.152 152 D CA 0.680 54.656 54.000 -0.041 0.000 0.666 152 D CB -0.474 40.295 40.800 -0.052 0.000 1.037 152 D HN 0.156 nan 8.370 nan 0.000 0.423 153 K N -0.168 120.315 120.400 0.137 0.000 2.399 153 K HA 0.316 4.648 4.320 0.019 0.000 0.196 153 K C 1.226 177.945 176.600 0.198 0.000 1.117 153 K CA 0.573 56.988 56.287 0.212 0.000 0.965 153 K CB 0.596 33.338 32.500 0.404 0.000 0.983 153 K HN 0.658 nan 8.250 nan 0.000 0.531 154 I N -2.539 118.163 120.570 0.221 0.000 2.969 154 I HA 0.433 4.614 4.170 0.019 0.000 0.307 154 I C -0.546 175.694 176.117 0.206 0.000 1.149 154 I CA -0.708 60.704 61.300 0.186 0.000 1.008 154 I CB 2.385 40.495 38.000 0.183 0.000 1.232 154 I HN -0.302 nan 8.210 nan 0.000 0.435 155 D N 2.233 122.705 120.400 0.120 0.000 2.423 155 D HA 0.268 4.920 4.640 0.019 0.000 0.212 155 D C 0.131 176.336 176.300 -0.158 0.000 1.060 155 D CA 0.849 54.857 54.000 0.014 0.000 0.872 155 D CB 1.595 42.330 40.800 -0.108 0.000 1.012 155 D HN 0.310 nan 8.370 nan 0.000 0.503 156 V N -0.102 119.758 119.914 -0.091 0.000 3.012 156 V HA 0.661 4.792 4.120 0.019 0.000 0.307 156 V C 0.029 176.044 176.094 -0.131 0.000 1.166 156 V CA -1.125 61.076 62.300 -0.166 0.000 0.974 156 V CB 2.321 34.079 31.823 -0.107 0.000 1.040 156 V HN 0.060 nan 8.190 nan 0.000 0.428 157 G N 1.198 109.828 108.800 -0.282 0.000 2.432 157 G HA2 0.709 4.681 3.960 0.019 0.000 0.331 157 G HA3 0.709 4.681 3.960 0.019 0.000 0.331 157 G C -1.485 173.160 174.900 -0.425 0.000 1.170 157 G CA -0.660 44.127 45.100 -0.521 0.000 0.943 157 G HN 0.615 nan 8.290 nan 0.000 0.483 158 V N 0.714 120.447 119.914 -0.302 0.000 2.638 158 V HA 0.526 4.657 4.120 0.019 0.000 0.306 158 V C -0.816 175.267 176.094 -0.018 0.000 1.052 158 V CA -0.771 61.463 62.300 -0.111 0.000 0.885 158 V CB 1.845 33.663 31.823 -0.010 0.000 0.999 158 V HN 0.818 nan 8.190 nan 0.000 0.424 159 E N 3.807 124.005 120.200 -0.004 0.000 2.185 159 E HA 0.599 4.961 4.350 0.019 0.000 0.261 159 E C -1.283 175.310 176.600 -0.011 0.000 0.879 159 E CA -0.265 56.154 56.400 0.031 0.000 0.756 159 E CB 1.402 31.128 29.700 0.044 0.000 1.152 159 E HN 0.623 nan 8.360 nan 0.000 0.416 160 I N 5.931 126.439 120.570 -0.104 0.000 2.321 160 I HA 0.374 4.555 4.170 0.019 0.000 0.291 160 I C -0.506 175.446 176.117 -0.275 0.000 0.998 160 I CA -0.558 60.641 61.300 -0.169 0.000 1.227 160 I CB 0.621 38.447 38.000 -0.290 0.000 1.368 160 I HN 0.391 nan 8.210 nan 0.000 0.466 161 L N 7.810 128.953 121.223 -0.134 0.000 2.350 161 L HA 0.624 4.976 4.340 0.019 0.000 0.260 161 L C -2.588 174.292 176.870 0.017 0.000 1.015 161 L CA -1.934 52.827 54.840 -0.132 0.000 0.821 161 L CB 2.737 44.815 42.059 0.031 0.000 1.370 161 L HN 0.326 nan 8.230 nan 0.000 0.416 162 P HA 0.203 nan 4.420 nan 0.000 0.285 162 P C -0.937 176.506 177.300 0.238 0.000 1.259 162 P CA -0.508 62.738 63.100 0.243 0.000 0.794 162 P CB 1.108 33.036 31.700 0.380 0.000 0.940 163 M N 2.587 122.292 119.600 0.176 0.000 2.207 163 M HA 0.042 4.533 4.480 0.019 0.000 0.311 163 M C 1.790 178.204 176.300 0.190 0.000 1.127 163 M CA 0.143 55.561 55.300 0.197 0.000 1.181 163 M CB -0.072 32.580 32.600 0.088 0.000 1.409 163 M HN 0.362 nan 8.290 nan 0.000 0.461 164 K N 1.747 122.252 120.400 0.174 0.000 2.103 164 K HA -0.207 4.125 4.320 0.019 0.000 0.207 164 K C 1.619 178.205 176.600 -0.022 0.000 1.048 164 K CA 2.138 58.405 56.287 -0.033 0.000 0.930 164 K CB -0.169 32.224 32.500 -0.179 0.000 0.716 164 K HN 0.693 nan 8.250 nan 0.000 0.444 165 E N -0.088 120.122 120.200 0.016 0.000 2.209 165 E HA -0.219 4.142 4.350 0.019 0.000 0.196 165 E C 1.842 178.451 176.600 0.016 0.000 0.993 165 E CA 1.331 57.737 56.400 0.011 0.000 0.819 165 E CB -0.305 29.404 29.700 0.015 0.000 0.745 165 E HN 0.330 nan 8.360 nan 0.000 0.477 166 L N 1.484 122.719 121.223 0.020 0.000 2.221 166 L HA 0.038 4.389 4.340 0.019 0.000 0.202 166 L C 2.350 179.249 176.870 0.049 0.000 1.074 166 L CA 1.811 56.647 54.840 -0.008 0.000 0.795 166 L CB -0.345 41.689 42.059 -0.041 0.000 0.960 166 L HN 0.255 nan 8.230 nan 0.000 0.458 167 S N 0.318 116.068 115.700 0.084 0.000 2.419 167 S HA -0.246 4.236 4.470 0.019 0.000 0.233 167 S C 1.840 176.476 174.600 0.061 0.000 1.016 167 S CA 1.215 59.477 58.200 0.104 0.000 0.974 167 S CB -0.825 62.465 63.200 0.151 0.000 0.786 167 S HN 0.717 nan 8.310 nan 0.000 0.492 168 K N 0.557 120.970 120.400 0.022 0.000 2.555 168 K HA 0.111 4.442 4.320 0.019 0.000 0.193 168 K C 0.565 177.197 176.600 0.052 0.000 1.032 168 K CA 0.730 57.026 56.287 0.015 0.000 1.004 168 K CB 0.042 32.531 32.500 -0.019 0.000 0.804 168 K HN 0.196 nan 8.250 nan 0.000 0.496 169 E N 0.783 121.042 120.200 0.098 0.000 2.569 169 E HA 0.274 4.636 4.350 0.019 0.000 0.205 169 E C -0.246 176.460 176.600 0.177 0.000 1.006 169 E CA 0.088 56.581 56.400 0.154 0.000 0.985 169 E CB 0.306 30.177 29.700 0.286 0.000 1.060 169 E HN 0.389 nan 8.360 nan 0.000 0.460 170 M N -0.604 119.066 119.600 0.117 0.000 2.719 170 M HA 0.329 4.820 4.480 0.019 0.000 0.291 170 M C 0.187 176.523 176.300 0.060 0.000 1.264 170 M CA -0.874 54.483 55.300 0.096 0.000 0.811 170 M CB 1.777 34.438 32.600 0.102 0.000 1.756 170 M HN -0.304 nan 8.290 nan 0.000 0.464 171 S N 1.485 117.212 115.700 0.046 0.000 2.558 171 S HA 0.086 4.568 4.470 0.019 0.000 0.287 171 S C 0.166 174.792 174.600 0.044 0.000 1.321 171 S CA -0.491 57.730 58.200 0.036 0.000 1.048 171 S CB 0.138 63.355 63.200 0.028 0.000 0.844 171 S HN 0.697 nan 8.310 nan 0.000 0.512 172 S N 1.550 117.276 115.700 0.044 0.000 2.584 172 S HA 0.487 4.969 4.470 0.019 0.000 0.270 172 S C 1.215 175.853 174.600 0.063 0.000 1.346 172 S CA -0.163 58.072 58.200 0.058 0.000 1.018 172 S CB 0.328 63.563 63.200 0.057 0.000 0.899 172 S HN 1.863 nan 8.310 nan 0.000 0.542 173 G N 0.700 109.559 108.800 0.099 0.000 2.137 173 G HA2 -0.206 3.766 3.960 0.019 0.000 0.237 173 G HA3 -0.206 3.766 3.960 0.019 0.000 0.237 173 G C -0.155 174.633 174.900 -0.185 0.000 1.002 173 G CA 0.102 45.255 45.100 0.088 0.000 0.702 173 G HN 0.794 nan 8.290 nan 0.000 0.515 174 I N 1.895 122.407 120.570 -0.096 0.000 2.385 174 I HA 0.397 4.579 4.170 0.019 0.000 0.294 174 I C 1.246 177.304 176.117 -0.098 0.000 0.988 174 I CA -0.390 60.826 61.300 -0.140 0.000 1.265 174 I CB 1.646 39.669 38.000 0.040 0.000 1.388 174 I HN 0.352 nan 8.210 nan 0.000 0.480 175 S N 6.157 121.722 115.700 -0.224 0.000 2.572 175 S HA 0.315 4.797 4.470 0.019 0.000 0.279 175 S C -0.731 173.965 174.600 0.161 0.000 1.341 175 S CA -0.297 57.898 58.200 -0.009 0.000 1.043 175 S CB 0.500 63.689 63.200 -0.019 0.000 0.887 175 S HN 0.500 nan 8.310 nan 0.000 0.516 176 Y N -0.551 119.828 120.300 0.131 0.000 2.576 176 Y HA 0.537 5.096 4.550 0.015 0.000 0.346 176 Y C 0.897 176.878 175.900 0.135 0.000 1.018 176 Y CA -1.764 56.416 58.100 0.132 0.000 1.050 176 Y CB 0.226 38.769 38.460 0.138 0.000 1.280 176 Y HN 0.585 nan 8.280 nan 0.000 0.474 177 Y N 1.557 121.934 120.300 0.128 0.000 2.030 177 Y HA -0.322 4.245 4.550 0.029 0.000 0.272 177 Y C 1.883 177.801 175.900 0.030 0.000 1.185 177 Y CA 2.783 60.917 58.100 0.057 0.000 1.120 177 Y CB -0.099 38.418 38.460 0.094 0.000 0.955 177 Y HN 0.874 nan 8.280 nan 0.000 0.495 178 E N -0.397 119.930 120.200 0.212 0.000 2.097 178 E HA -0.174 4.188 4.350 0.019 0.000 0.196 178 E C 2.456 178.991 176.600 -0.108 0.000 1.000 178 E CA 1.512 57.970 56.400 0.096 0.000 0.804 178 E CB -0.880 29.022 29.700 0.337 0.000 0.740 178 E HN 0.645 nan 8.360 nan 0.000 0.454 179 G N 0.679 109.245 108.800 -0.390 0.000 2.408 179 G HA2 -0.241 3.731 3.960 0.019 0.000 0.217 179 G HA3 -0.241 3.731 3.960 0.019 0.000 0.217 179 G C 1.360 176.083 174.900 -0.294 0.000 1.150 179 G CA 0.506 45.310 45.100 -0.494 0.000 0.776 179 G HN 0.082 nan 8.290 nan 0.000 0.542 180 E N 0.072 120.077 120.200 -0.325 0.000 2.158 180 E HA -0.011 4.350 4.350 0.019 0.000 0.191 180 E C 2.427 178.879 176.600 -0.245 0.000 0.982 180 E CA 0.207 56.481 56.400 -0.211 0.000 0.823 180 E CB -0.401 29.195 29.700 -0.173 0.000 0.766 180 E HN 0.400 nan 8.360 nan 0.000 0.468 181 L N 0.139 121.117 121.223 -0.407 0.000 2.017 181 L HA -0.181 4.170 4.340 0.019 0.000 0.208 181 L C 2.306 179.001 176.870 -0.293 0.000 1.073 181 L CA 1.659 56.208 54.840 -0.486 0.000 0.745 181 L CB -0.819 40.812 42.059 -0.715 0.000 0.894 181 L HN 0.052 nan 8.230 nan 0.000 0.432 182 Y N 0.563 120.689 120.300 -0.288 0.000 2.165 182 Y HA -0.295 4.264 4.550 0.016 0.000 0.286 182 Y C 2.447 178.259 175.900 -0.147 0.000 1.155 182 Y CA 2.145 60.131 58.100 -0.190 0.000 1.164 182 Y CB -0.223 38.154 38.460 -0.140 0.000 0.978 182 Y HN 0.383 nan 8.280 nan 0.000 0.513 183 N N -0.457 118.273 118.700 0.049 0.000 2.223 183 N HA -0.167 4.585 4.740 0.019 0.000 0.185 183 N C 1.868 177.388 175.510 0.016 0.000 1.016 183 N CA 1.564 54.638 53.050 0.040 0.000 0.863 183 N CB -0.495 38.023 38.487 0.052 0.000 0.983 183 N HN 0.280 nan 8.380 nan 0.000 0.429 184 V N 1.631 121.509 119.914 -0.060 0.000 2.346 184 V HA -0.095 4.037 4.120 0.019 0.000 0.244 184 V C 2.270 178.300 176.094 -0.107 0.000 1.037 184 V CA 0.845 63.098 62.300 -0.078 0.000 1.029 184 V CB -0.241 31.448 31.823 -0.224 0.000 0.663 184 V HN 0.162 nan 8.190 nan 0.000 0.454 185 I N 0.480 120.922 120.570 -0.213 0.000 2.264 185 I HA -0.241 3.941 4.170 0.019 0.000 0.248 185 I C 2.567 178.569 176.117 -0.193 0.000 1.111 185 I CA 1.708 62.880 61.300 -0.214 0.000 1.382 185 I CB -1.233 36.567 38.000 -0.334 0.000 1.060 185 I HN 0.339 nan 8.210 nan 0.000 0.418 186 R N 0.937 121.289 120.500 -0.248 0.000 2.200 186 R HA -0.188 4.163 4.340 0.019 0.000 0.234 186 R C 2.139 178.384 176.300 -0.092 0.000 1.127 186 R CA 1.081 57.059 56.100 -0.202 0.000 0.989 186 R CB 0.049 30.249 30.300 -0.166 0.000 0.869 186 R HN 0.358 nan 8.270 nan 0.000 0.459 187 Q N -0.195 119.580 119.800 -0.040 0.000 2.226 187 Q HA 0.067 4.419 4.340 0.019 0.000 0.204 187 Q C 0.878 176.883 176.000 0.008 0.000 0.975 187 Q CA 1.210 57.017 55.803 0.006 0.000 0.866 187 Q CB 0.008 28.804 28.738 0.098 0.000 0.915 187 Q HN 0.537 nan 8.270 nan 0.000 0.440 188 G N 0.765 109.565 108.800 -0.001 0.000 2.612 188 G HA2 -0.169 3.803 3.960 0.019 0.000 0.686 188 G HA3 -0.169 3.803 3.960 0.019 0.000 0.686 188 G C -1.017 173.911 174.900 0.047 0.000 1.274 188 G CA -0.855 44.249 45.100 0.006 0.000 0.849 188 G HN 0.081 nan 8.290 nan 0.000 0.595 189 R N 0.356 120.878 120.500 0.038 0.000 2.585 189 R HA 0.387 4.739 4.340 0.019 0.000 0.275 189 R C 1.649 177.979 176.300 0.051 0.000 1.018 189 R CA 1.189 57.318 56.100 0.049 0.000 1.072 189 R CB 0.046 30.358 30.300 0.020 0.000 0.953 189 R HN 2.504 nan 8.270 nan 0.000 0.419 190 G N 0.756 109.584 108.800 0.047 0.000 2.179 190 G HA2 -0.268 3.703 3.960 0.019 0.000 0.260 190 G HA3 -0.268 3.703 3.960 0.019 0.000 0.260 190 G C -0.096 174.864 174.900 0.100 0.000 0.977 190 G CA 0.168 45.278 45.100 0.016 0.000 0.641 190 G HN 0.442 nan 8.290 nan 0.000 0.533 191 V N 2.526 122.567 119.914 0.212 0.000 2.540 191 V HA 0.626 4.758 4.120 0.019 0.000 0.302 191 V C -1.604 174.646 176.094 0.260 0.000 1.035 191 V CA -1.464 60.971 62.300 0.226 0.000 0.873 191 V CB 2.344 34.267 31.823 0.166 0.000 0.992 191 V HN 0.180 nan 8.190 nan 0.000 0.428 192 P HA 0.227 nan 4.420 nan 0.000 0.276 192 P C 0.455 177.851 177.300 0.160 0.000 1.261 192 P CA -0.283 62.915 63.100 0.164 0.000 0.800 192 P CB 1.332 33.018 31.700 -0.023 0.000 1.066 193 A N 1.025 123.893 122.820 0.080 0.000 2.125 193 A HA -0.023 4.308 4.320 0.019 0.000 0.219 193 A C 1.161 178.646 177.584 -0.165 0.000 1.156 193 A CA 0.873 52.927 52.037 0.029 0.000 0.671 193 A CB -0.853 18.214 19.000 0.112 0.000 0.794 193 A HN 0.428 nan 8.150 nan 0.000 0.459 194 V N 1.105 120.846 119.914 -0.288 0.000 2.432 194 V HA 0.374 4.506 4.120 0.019 0.000 0.275 194 V C -2.695 173.127 176.094 -0.454 0.000 1.043 194 V CA -2.576 59.270 62.300 -0.756 0.000 0.925 194 V CB 1.231 32.730 31.823 -0.542 0.000 0.985 194 V HN 0.147 nan 8.190 nan 0.000 0.466 195 P HA 0.303 nan 4.420 nan 0.000 0.268 195 P C -0.964 176.193 177.300 -0.237 0.000 1.205 195 P CA 0.323 63.225 63.100 -0.330 0.000 0.771 195 P CB 0.450 31.929 31.700 -0.367 0.000 0.858 196 L N 1.584 122.744 121.223 -0.105 0.000 2.409 196 L HA 0.603 4.955 4.340 0.019 0.000 0.255 196 L C -0.919 175.882 176.870 -0.115 0.000 1.027 196 L CA -1.176 53.575 54.840 -0.149 0.000 0.834 196 L CB 2.342 44.305 42.059 -0.159 0.000 1.426 196 L HN -0.040 nan 8.230 nan 0.000 0.411 197 V N 2.715 122.556 119.914 -0.122 0.000 2.409 197 V HA 0.418 4.550 4.120 0.019 0.000 0.290 197 V C -0.347 175.750 176.094 0.005 0.000 1.017 197 V CA -0.359 61.889 62.300 -0.087 0.000 0.841 197 V CB 1.733 33.477 31.823 -0.131 0.000 1.003 197 V HN 0.436 nan 8.190 nan 0.000 0.426 198 L N 6.236 127.527 121.223 0.114 0.000 2.289 198 L HA 0.643 4.995 4.340 0.019 0.000 0.285 198 L C -0.594 176.459 176.870 0.306 0.000 1.049 198 L CA -0.342 54.623 54.840 0.209 0.000 0.804 198 L CB 1.424 43.636 42.059 0.255 0.000 1.195 198 L HN 0.469 nan 8.230 nan 0.000 0.428 199 I N 2.106 122.814 120.570 0.231 0.000 2.466 199 I HA 0.463 4.645 4.170 0.019 0.000 0.289 199 I C 0.338 176.480 176.117 0.042 0.000 1.026 199 I CA -0.432 60.942 61.300 0.124 0.000 1.078 199 I CB 2.104 40.172 38.000 0.114 0.000 1.249 199 I HN 0.617 nan 8.210 nan 0.000 0.429 200 G N 7.115 115.736 108.800 -0.297 0.000 2.368 200 G HA2 0.735 4.707 3.960 0.019 0.000 0.320 200 G HA3 0.735 4.707 3.960 0.019 0.000 0.320 200 G C -0.602 174.208 174.900 -0.149 0.000 1.158 200 G CA -0.454 44.464 45.100 -0.303 0.000 0.912 200 G HN 0.662 nan 8.290 nan 0.000 0.456 201 I N -0.123 120.442 120.570 -0.008 0.000 3.023 201 I HA 0.988 5.169 4.170 0.019 0.000 0.312 201 I C -0.111 176.028 176.117 0.037 0.000 1.056 201 I CA -1.420 59.899 61.300 0.032 0.000 1.033 201 I CB 2.560 40.633 38.000 0.121 0.000 1.233 201 I HN 0.643 nan 8.210 nan 0.000 0.462 202 A N 2.962 125.785 122.820 0.005 0.000 2.609 202 A HA 0.863 5.195 4.320 0.019 0.000 0.291 202 A C -2.948 174.590 177.584 -0.076 0.000 1.096 202 A CA -1.533 50.478 52.037 -0.043 0.000 0.684 202 A CB 1.058 20.038 19.000 -0.032 0.000 1.282 202 A HN 0.575 nan 8.150 nan 0.000 0.412 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 203 P CB 0.000 31.619 31.700 -0.135 0.000 0.726