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_B DATA FIRST_RESID 1 DATA SEQUENCE MRIVEVYSHL NGLEYIQVHL PHIWEEIQEI IVSIDAEACR TKESKEXXXX DATA SEQUENCE XXXLYSPVAL 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N 0.779 121.271 120.500 -0.013 0.000 2.711 2 R HA 0.818 5.160 4.340 0.005 0.000 0.284 2 R C -1.453 174.844 176.300 -0.006 0.000 0.968 2 R CA -0.769 55.321 56.100 -0.016 0.000 0.924 2 R CB 1.469 31.756 30.300 -0.022 0.000 1.162 2 R HN 0.666 nan 8.270 nan 0.000 0.465 3 I N 3.404 123.966 120.570 -0.012 0.000 2.337 3 I HA 0.058 4.231 4.170 0.005 0.000 0.291 3 I C 0.867 176.967 176.117 -0.028 0.000 1.046 3 I CA -0.430 60.864 61.300 -0.010 0.000 1.324 3 I CB 1.771 39.776 38.000 0.008 0.000 1.409 3 I HN 0.539 nan 8.210 nan 0.000 0.494 4 V N 4.677 124.550 119.914 -0.068 0.000 2.672 4 V HA 0.151 4.274 4.120 0.005 0.000 0.242 4 V C 0.618 176.641 176.094 -0.118 0.000 1.059 4 V CA 0.977 63.229 62.300 -0.081 0.000 1.081 4 V CB -0.274 31.497 31.823 -0.087 0.000 0.752 4 V HN 0.650 nan 8.190 nan 0.000 0.472 5 E N -0.363 119.687 120.200 -0.249 0.000 2.340 5 E HA 0.638 4.990 4.350 0.005 0.000 0.273 5 E C -1.614 174.862 176.600 -0.206 0.000 0.891 5 E CA -0.296 55.936 56.400 -0.281 0.000 0.757 5 E CB 3.154 32.500 29.700 -0.590 0.000 1.231 5 E HN -0.013 nan 8.360 nan 0.000 0.439 6 V N 2.378 122.316 119.914 0.041 0.000 2.686 6 V HA 0.347 4.470 4.120 0.005 0.000 0.306 6 V C -1.425 174.829 176.094 0.267 0.000 1.065 6 V CA -0.887 61.506 62.300 0.155 0.000 0.894 6 V CB 1.855 33.762 31.823 0.141 0.000 1.004 6 V HN 0.636 nan 8.190 nan 0.000 0.424 7 Y N 2.977 123.377 120.300 0.167 0.000 2.338 7 Y HA 0.609 5.162 4.550 0.004 0.000 0.333 7 Y C 0.151 176.071 175.900 0.034 0.000 0.968 7 Y CA -0.437 57.736 58.100 0.120 0.000 1.123 7 Y CB 2.086 40.638 38.460 0.153 0.000 1.165 7 Y HN 0.599 nan 8.280 nan 0.000 0.452 8 S N 6.256 121.623 115.700 -0.555 0.000 2.411 8 S HA 0.191 4.664 4.470 0.005 0.000 0.294 8 S C -1.039 173.173 174.600 -0.645 0.000 1.115 8 S CA -0.451 57.472 58.200 -0.462 0.000 1.071 8 S CB -0.252 62.738 63.200 -0.350 0.000 0.967 8 S HN 0.819 nan 8.310 nan 0.000 0.488 9 H N 6.004 124.801 119.070 -0.456 0.000 2.519 9 H HA 0.293 4.851 4.556 0.004 0.000 0.316 9 H C 0.526 175.718 175.328 -0.227 0.000 1.065 9 H CA -0.239 55.626 56.048 -0.305 0.000 1.264 9 H CB 0.331 30.045 29.762 -0.080 0.000 1.413 9 H HN 0.889 nan 8.280 nan 0.000 0.465 10 L N 4.825 125.675 121.223 -0.622 0.000 3.865 10 L HA -0.374 3.968 4.340 0.005 0.000 0.408 10 L C 0.001 176.719 176.870 -0.252 0.000 1.209 10 L CA 0.560 55.135 54.840 -0.442 0.000 0.940 10 L CB -1.524 40.258 42.059 -0.462 0.000 1.971 10 L HN 0.879 nan 8.230 nan 0.000 0.899 11 N N -1.409 117.149 118.700 -0.236 0.000 2.735 11 N HA -0.199 4.544 4.740 0.005 0.000 0.248 11 N C 1.274 176.719 175.510 -0.108 0.000 1.083 11 N CA 1.015 53.969 53.050 -0.160 0.000 0.703 11 N CB -1.209 37.219 38.487 -0.099 0.000 1.005 11 N HN 0.754 nan 8.380 nan 0.000 0.550 12 G N 0.115 108.826 108.800 -0.149 0.000 2.408 12 G HA2 -0.175 3.788 3.960 0.005 0.000 0.217 12 G HA3 -0.175 3.788 3.960 0.005 0.000 0.217 12 G C 1.582 176.430 174.900 -0.087 0.000 1.150 12 G CA 0.916 45.951 45.100 -0.107 0.000 0.776 12 G HN 0.344 nan 8.290 nan 0.000 0.542 13 L N 0.685 121.790 121.223 -0.196 0.000 2.027 13 L HA 0.096 4.439 4.340 0.005 0.000 0.206 13 L C 2.563 179.287 176.870 -0.244 0.000 1.074 13 L CA 2.021 56.666 54.840 -0.324 0.000 0.745 13 L CB -0.639 41.136 42.059 -0.473 0.000 0.898 13 L HN 0.194 nan 8.230 nan 0.000 0.433 14 E N -1.357 118.743 120.200 -0.167 0.000 2.118 14 E HA -0.276 4.076 4.350 0.005 0.000 0.195 14 E C 2.006 178.567 176.600 -0.065 0.000 0.992 14 E CA 1.735 58.062 56.400 -0.122 0.000 0.804 14 E CB -0.576 29.067 29.700 -0.096 0.000 0.741 14 E HN 0.651 nan 8.360 nan 0.000 0.458 15 Y N 0.643 120.892 120.300 -0.086 0.000 2.165 15 Y HA -0.210 4.343 4.550 0.005 0.000 0.286 15 Y C 1.825 177.750 175.900 0.041 0.000 1.155 15 Y CA 1.594 59.709 58.100 0.026 0.000 1.164 15 Y CB -0.036 38.456 38.460 0.053 0.000 0.978 15 Y HN -0.001 nan 8.280 nan 0.000 0.513 16 I N -0.053 120.607 120.570 0.151 0.000 2.252 16 I HA -0.319 3.853 4.170 0.005 0.000 0.245 16 I C 2.285 178.388 176.117 -0.025 0.000 1.102 16 I CA 1.450 62.802 61.300 0.088 0.000 1.385 16 I CB -0.507 37.531 38.000 0.063 0.000 1.064 16 I HN 0.314 nan 8.210 nan 0.000 0.414 17 Q N 0.018 119.763 119.800 -0.091 0.000 2.170 17 Q HA -0.158 4.185 4.340 0.005 0.000 0.203 17 Q C 2.324 178.258 176.000 -0.110 0.000 0.976 17 Q CA 1.320 57.080 55.803 -0.071 0.000 0.858 17 Q CB 0.046 28.722 28.738 -0.105 0.000 0.907 17 Q HN 0.400 nan 8.270 nan 0.000 0.433 18 V N -0.391 119.379 119.914 -0.240 0.000 2.374 18 V HA -0.155 3.968 4.120 0.005 0.000 0.241 18 V C 1.746 177.569 176.094 -0.451 0.000 1.034 18 V CA 1.429 63.490 62.300 -0.398 0.000 1.037 18 V CB -0.285 31.156 31.823 -0.636 0.000 0.682 18 V HN 0.406 nan 8.190 nan 0.000 0.463 19 H N -0.574 118.345 119.070 -0.251 0.000 2.520 19 H HA 0.321 4.880 4.556 0.005 0.000 0.279 19 H C 0.748 176.054 175.328 -0.037 0.000 0.990 19 H CA 0.737 56.666 56.048 -0.200 0.000 1.288 19 H CB 0.604 30.117 29.762 -0.415 0.000 1.446 19 H HN 0.299 nan 8.280 nan 0.000 0.538 20 L N 2.350 123.621 121.223 0.080 0.000 2.861 20 L HA 0.199 4.542 4.340 0.005 0.000 0.290 20 L C -1.711 175.154 176.870 -0.008 0.000 1.346 20 L CA -1.124 53.761 54.840 0.075 0.000 0.779 20 L CB 1.615 43.691 42.059 0.027 0.000 1.143 20 L HN -0.075 nan 8.230 nan 0.000 0.548 21 P HA -0.262 nan 4.420 nan 0.000 0.217 21 P C 1.338 178.724 177.300 0.143 0.000 1.151 21 P CA 1.733 64.910 63.100 0.129 0.000 0.849 21 P CB -0.153 31.620 31.700 0.122 0.000 0.787 22 H N -0.700 118.442 119.070 0.121 0.000 2.456 22 H HA -0.038 4.521 4.556 0.005 0.000 0.296 22 H C 1.852 177.279 175.328 0.166 0.000 1.079 22 H CA 0.693 56.809 56.048 0.112 0.000 1.322 22 H CB -0.962 28.846 29.762 0.076 0.000 1.388 22 H HN 0.082 nan 8.280 nan 0.000 0.538 23 I N 0.494 120.831 120.570 -0.387 0.000 2.286 23 I HA -0.236 3.937 4.170 0.005 0.000 0.245 23 I C 2.603 178.857 176.117 0.228 0.000 1.104 23 I CA 0.801 62.080 61.300 -0.034 0.000 1.397 23 I CB -1.328 36.652 38.000 -0.032 0.000 1.072 23 I HN 0.433 nan 8.210 nan 0.000 0.417 24 W N 2.221 123.519 121.300 -0.004 0.000 2.388 24 W HA -0.174 4.489 4.660 0.005 0.000 0.294 24 W C 2.149 178.686 176.519 0.031 0.000 1.212 24 W CA 0.694 58.051 57.345 0.020 0.000 1.271 24 W CB 0.271 29.736 29.460 0.009 0.000 1.126 24 W HN 0.105 nan 8.180 nan 0.000 0.535 25 E N 0.633 120.824 120.200 -0.015 0.000 2.047 25 E HA -0.261 4.092 4.350 0.005 0.000 0.191 25 E C 1.783 178.312 176.600 -0.119 0.000 0.987 25 E CA 1.577 57.892 56.400 -0.142 0.000 0.799 25 E CB -0.777 28.919 29.700 -0.007 0.000 0.752 25 E HN 0.509 nan 8.360 nan 0.000 0.449 26 E N 0.539 120.748 120.200 0.016 0.000 2.077 26 E HA -0.146 4.207 4.350 0.005 0.000 0.193 26 E C 2.219 178.816 176.600 -0.004 0.000 0.989 26 E CA 0.745 57.184 56.400 0.064 0.000 0.800 26 E CB -0.073 29.761 29.700 0.223 0.000 0.746 26 E HN 0.179 nan 8.360 nan 0.000 0.452 27 I N 0.665 121.221 120.570 -0.023 0.000 2.226 27 I HA -0.308 3.865 4.170 0.005 0.000 0.245 27 I C 2.566 178.564 176.117 -0.199 0.000 1.100 27 I CA 1.271 62.516 61.300 -0.091 0.000 1.374 27 I CB -0.252 37.761 38.000 0.023 0.000 1.057 27 I HN 0.212 nan 8.210 nan 0.000 0.413 28 Q N 0.384 119.947 119.800 -0.395 0.000 2.084 28 Q HA -0.204 4.139 4.340 0.005 0.000 0.202 28 Q C 2.178 178.040 176.000 -0.229 0.000 0.978 28 Q CA 1.390 56.944 55.803 -0.414 0.000 0.844 28 Q CB -0.058 28.309 28.738 -0.618 0.000 0.898 28 Q HN 0.498 nan 8.270 nan 0.000 0.426 29 E N 0.579 120.669 120.200 -0.184 0.000 2.058 29 E HA -0.203 4.150 4.350 0.005 0.000 0.194 29 E C 2.081 178.611 176.600 -0.116 0.000 0.997 29 E CA 1.019 57.346 56.400 -0.122 0.000 0.801 29 E CB -0.224 29.428 29.700 -0.080 0.000 0.746 29 E HN 0.429 nan 8.360 nan 0.000 0.450 30 I N 1.180 121.681 120.570 -0.115 0.000 2.179 30 I HA -0.281 3.892 4.170 0.005 0.000 0.242 30 I C 2.546 178.544 176.117 -0.198 0.000 1.088 30 I CA 1.075 62.286 61.300 -0.148 0.000 1.357 30 I CB -0.266 37.649 38.000 -0.142 0.000 1.051 30 I HN 0.061 nan 8.210 nan 0.000 0.409 31 I N -0.056 120.445 120.570 -0.115 0.000 2.226 31 I HA -0.269 3.904 4.170 0.005 0.000 0.245 31 I C 2.517 178.565 176.117 -0.114 0.000 1.100 31 I CA 1.226 62.487 61.300 -0.064 0.000 1.374 31 I CB -0.368 37.660 38.000 0.047 0.000 1.057 31 I HN 0.031 nan 8.210 nan 0.000 0.413 32 V N 0.866 120.714 119.914 -0.109 0.000 2.407 32 V HA -0.256 3.867 4.120 0.005 0.000 0.248 32 V C 2.534 178.563 176.094 -0.109 0.000 1.055 32 V CA 2.209 64.451 62.300 -0.097 0.000 1.049 32 V CB -0.687 31.080 31.823 -0.093 0.000 0.662 32 V HN 0.618 nan 8.190 nan 0.000 0.455 33 S N -0.986 114.635 115.700 -0.131 0.000 2.555 33 S HA 0.113 4.586 4.470 0.005 0.000 0.230 33 S C 0.695 175.198 174.600 -0.161 0.000 0.978 33 S CA 0.197 58.320 58.200 -0.128 0.000 0.934 33 S CB -0.576 62.552 63.200 -0.120 0.000 0.766 33 S HN 0.484 nan 8.310 nan 0.000 0.533 34 I N 2.510 122.946 120.570 -0.223 0.000 2.395 34 I HA 0.245 4.418 4.170 0.005 0.000 0.289 34 I C -0.349 175.677 176.117 -0.152 0.000 1.023 34 I CA -0.505 60.639 61.300 -0.260 0.000 1.350 34 I CB 0.987 38.686 38.000 -0.501 0.000 1.409 34 I HN 0.071 nan 8.210 nan 0.000 0.507 35 D N 5.662 125.997 120.400 -0.108 0.000 2.428 35 D HA 0.339 4.982 4.640 0.005 0.000 0.221 35 D C 0.834 177.121 176.300 -0.022 0.000 1.123 35 D CA -0.335 53.633 54.000 -0.053 0.000 0.869 35 D CB 1.621 42.400 40.800 -0.035 0.000 1.032 35 D HN 0.602 nan 8.370 nan 0.000 0.506 36 A N 4.315 127.129 122.820 -0.011 0.000 1.978 36 A HA -0.175 4.147 4.320 0.005 0.000 0.220 36 A C 1.918 179.628 177.584 0.209 0.000 1.170 36 A CA 1.028 53.087 52.037 0.036 0.000 0.636 36 A CB -0.296 18.637 19.000 -0.112 0.000 0.810 36 A HN 0.570 nan 8.150 nan 0.000 0.448 37 E N -0.185 120.108 120.200 0.155 0.000 2.209 37 E HA -0.126 4.226 4.350 0.005 0.000 0.196 37 E C 1.934 178.569 176.600 0.060 0.000 0.993 37 E CA 1.136 57.611 56.400 0.125 0.000 0.819 37 E CB -0.351 29.387 29.700 0.064 0.000 0.745 37 E HN 0.589 nan 8.360 nan 0.000 0.477 38 A N -0.511 122.335 122.820 0.043 0.000 2.278 38 A HA 0.003 4.326 4.320 0.005 0.000 0.212 38 A C 1.516 179.116 177.584 0.026 0.000 1.213 38 A CA 0.069 52.117 52.037 0.018 0.000 0.840 38 A CB -0.113 18.888 19.000 0.003 0.000 0.866 38 A HN 0.223 nan 8.150 nan 0.000 0.489 39 C N 0.345 119.682 119.300 0.062 0.000 2.976 39 C HA 0.335 4.798 4.460 0.005 0.000 0.274 39 C C 0.940 175.973 174.990 0.071 0.000 1.487 39 C CA -0.878 58.181 59.018 0.068 0.000 1.789 39 C CB -1.407 26.378 27.740 0.075 0.000 2.771 39 C HN 0.469 nan 8.230 nan 0.000 0.551 40 R N 0.782 121.276 120.500 -0.010 0.000 2.543 40 R HA 0.622 4.965 4.340 0.005 0.000 0.268 40 R C 0.053 176.295 176.300 -0.097 0.000 1.067 40 R CA 0.176 56.186 56.100 -0.150 0.000 1.142 40 R CB 0.910 31.054 30.300 -0.260 0.000 1.110 40 R HN 0.274 nan 8.270 nan 0.000 0.549 41 T N -0.931 113.552 114.554 -0.119 0.000 2.900 41 T HA 0.465 4.818 4.350 0.005 0.000 0.303 41 T C -1.299 173.358 174.700 -0.072 0.000 1.142 41 T CA -0.750 61.309 62.100 -0.068 0.000 1.007 41 T CB 1.393 70.240 68.868 -0.035 0.000 1.156 41 T HN 0.571 nan 8.240 nan 0.000 0.490 42 K N 1.428 121.799 120.400 -0.048 0.000 2.206 42 K HA 0.719 5.042 4.320 0.005 0.000 0.268 42 K C -0.069 176.514 176.600 -0.029 0.000 1.111 42 K CA 0.181 56.443 56.287 -0.041 0.000 0.955 42 K CB -0.251 32.230 32.500 -0.032 0.000 1.406 42 K HN 1.178 nan 8.250 nan 0.000 0.427 43 E N 0.090 120.271 120.200 -0.031 0.000 2.378 43 E HA 0.625 4.978 4.350 0.005 0.000 0.283 43 E C -0.870 175.719 176.600 -0.019 0.000 0.979 43 E CA -0.152 56.237 56.400 -0.018 0.000 0.795 43 E CB 1.267 30.961 29.700 -0.010 0.000 1.221 43 E HN 0.778 nan 8.360 nan 0.000 0.428 44 S N -0.596 115.097 115.700 -0.012 0.000 2.718 44 S HA 0.899 5.371 4.470 0.005 0.000 0.300 44 S C 0.185 174.784 174.600 -0.002 0.000 1.117 44 S CA 0.585 58.779 58.200 -0.010 0.000 1.002 44 S CB 1.011 64.205 63.200 -0.009 0.000 1.092 44 S HN 1.315 nan 8.310 nan 0.000 0.542 45 K N 0.560 120.960 120.400 -0.001 0.000 2.313 45 K HA 0.810 5.133 4.320 0.005 0.000 0.235 45 K C 0.332 176.934 176.600 0.004 0.000 1.035 45 K CA -0.126 56.164 56.287 0.005 0.000 0.868 45 K CB -0.715 31.791 32.500 0.009 0.000 1.232 45 K HN 1.053 nan 8.250 nan 0.000 0.459 55 Y N -0.428 119.853 120.300 -0.033 0.000 2.429 55 Y HA 0.680 5.233 4.550 0.005 0.000 0.342 55 Y C 0.290 176.153 175.900 -0.061 0.000 1.004 55 Y CA -0.620 57.446 58.100 -0.056 0.000 1.075 55 Y CB 2.301 40.711 38.460 -0.083 0.000 1.214 55 Y HN 0.459 nan 8.280 nan 0.000 0.455 56 S N 3.609 119.352 115.700 0.071 0.000 2.499 56 S HA 0.303 4.775 4.470 0.005 0.000 0.279 56 S C -1.979 172.619 174.600 -0.002 0.000 1.219 56 S CA -1.625 56.594 58.200 0.031 0.000 1.062 56 S CB 1.013 64.227 63.200 0.024 0.000 0.978 56 S HN 0.433 nan 8.310 nan 0.000 0.489 57 P HA -0.086 nan 4.420 nan 0.000 0.216 57 P C 1.515 178.872 177.300 0.095 0.000 1.153 57 P CA 0.694 63.823 63.100 0.049 0.000 0.848 57 P CB 0.021 31.803 31.700 0.137 0.000 0.787 58 V N 0.363 120.333 119.914 0.093 0.000 2.287 58 V HA -0.275 3.848 4.120 0.005 0.000 0.248 58 V C 2.497 178.649 176.094 0.097 0.000 1.053 58 V CA 2.367 64.729 62.300 0.104 0.000 1.027 58 V CB -1.806 30.066 31.823 0.080 0.000 0.646 58 V HN 0.103 nan 8.190 nan 0.000 0.447 59 A N -0.326 122.532 122.820 0.063 0.000 1.902 59 A HA -0.141 4.182 4.320 0.005 0.000 0.217 59 A C 2.225 179.849 177.584 0.067 0.000 1.181 59 A CA 1.774 53.844 52.037 0.056 0.000 0.623 59 A CB -0.539 18.482 19.000 0.036 0.000 0.818 59 A HN 0.503 nan 8.150 nan 0.000 0.443 60 L N -0.344 120.892 121.223 0.021 0.000 2.046 60 L HA -0.195 4.148 4.340 0.005 0.000 0.208 60 L C 2.454 179.516 176.870 0.319 0.000 1.077 60 L CA 1.156 56.012 54.840 0.026 0.000 0.747 60 L CB -0.627 41.132 42.059 -0.500 0.000 0.896 60 L HN 0.410 nan 8.230 nan 0.000 0.432 61 N N 0.207 119.094 118.700 0.312 0.000 2.084 61 N HA -0.194 4.549 4.740 0.005 0.000 0.190 61 N C 1.741 177.442 175.510 0.319 0.000 1.030 61 N CA 1.445 54.727 53.050 0.387 0.000 0.849 61 N CB -0.094 38.581 38.487 0.312 0.000 1.012 61 N HN 0.442 nan 8.380 nan 0.000 0.423 62 E N 0.804 121.134 120.200 0.217 0.000 2.110 62 E HA -0.101 4.252 4.350 0.005 0.000 0.193 62 E C 1.988 178.670 176.600 0.137 0.000 0.988 62 E CA 0.914 57.414 56.400 0.167 0.000 0.804 62 E CB -0.057 29.711 29.700 0.114 0.000 0.745 62 E HN 0.337 nan 8.360 nan 0.000 0.458 63 A N 1.006 123.898 122.820 0.120 0.000 1.858 63 A HA -0.185 4.138 4.320 0.005 0.000 0.216 63 A C 1.927 179.487 177.584 -0.041 0.000 1.190 63 A CA 1.272 53.317 52.037 0.013 0.000 0.617 63 A CB -0.860 18.116 19.000 -0.041 0.000 0.827 63 A HN 0.175 nan 8.150 nan 0.000 0.443 64 F N 0.129 120.085 119.950 0.010 0.000 2.134 64 F HA -0.143 4.387 4.527 0.005 0.000 0.299 64 F C 2.325 178.011 175.800 -0.191 0.000 1.097 64 F CA 1.974 59.921 58.000 -0.087 0.000 1.264 64 F CB -0.170 38.796 39.000 -0.057 0.000 1.001 64 F HN 0.207 nan 8.300 nan 0.000 0.479 65 K N 0.678 121.162 120.400 0.140 0.000 2.044 65 K HA -0.292 4.031 4.320 0.005 0.000 0.210 65 K C 2.167 178.820 176.600 0.087 0.000 1.049 65 K CA 2.015 58.398 56.287 0.161 0.000 0.927 65 K CB -0.338 32.376 32.500 0.357 0.000 0.713 65 K HN 0.367 nan 8.250 nan 0.000 0.443 66 E N 0.457 120.697 120.200 0.066 0.000 2.038 66 E HA -0.257 4.096 4.350 0.005 0.000 0.195 66 E C 1.879 178.483 176.600 0.006 0.000 1.000 66 E CA 1.537 57.963 56.400 0.043 0.000 0.803 66 E CB 0.064 29.777 29.700 0.021 0.000 0.750 66 E HN 0.096 nan 8.360 nan 0.000 0.448 67 K N 0.493 120.858 120.400 -0.058 0.000 2.002 67 K HA -0.094 4.228 4.320 0.005 0.000 0.209 67 K C 2.153 178.727 176.600 -0.045 0.000 1.048 67 K CA 1.217 57.457 56.287 -0.079 0.000 0.930 67 K CB -0.412 31.983 32.500 -0.174 0.000 0.714 67 K HN 0.165 nan 8.250 nan 0.000 0.438 68 L N 0.654 121.793 121.223 -0.140 0.000 2.017 68 L HA -0.222 4.121 4.340 0.005 0.000 0.208 68 L C 2.178 179.172 176.870 0.207 0.000 1.073 68 L CA 1.522 56.276 54.840 -0.142 0.000 0.745 68 L CB -0.420 41.208 42.059 -0.718 0.000 0.894 68 L HN 0.293 nan 8.230 nan 0.000 0.432 69 E N 0.069 120.373 120.200 0.174 0.000 2.153 69 E HA -0.206 4.147 4.350 0.005 0.000 0.194 69 E C 2.243 178.951 176.600 0.181 0.000 0.988 69 E CA 1.068 57.618 56.400 0.250 0.000 0.811 69 E CB -0.181 29.662 29.700 0.238 0.000 0.746 69 E HN 0.514 nan 8.360 nan 0.000 0.466 70 A N 1.437 124.335 122.820 0.130 0.000 2.015 70 A HA -0.126 4.197 4.320 0.005 0.000 0.219 70 A C 1.796 179.449 177.584 0.114 0.000 1.163 70 A CA 1.033 53.129 52.037 0.097 0.000 0.646 70 A CB 0.013 19.049 19.000 0.060 0.000 0.806 70 A HN -0.073 nan 8.150 nan 0.000 0.448 71 K N -1.122 119.387 120.400 0.182 0.000 2.437 71 K HA 0.217 4.539 4.320 0.005 0.000 0.198 71 K C 1.045 177.737 176.600 0.153 0.000 1.024 71 K CA 0.651 57.061 56.287 0.206 0.000 1.148 71 K CB -0.016 32.675 32.500 0.318 0.000 0.860 71 K HN 0.725 nan 8.250 nan 0.000 0.515 72 G N 0.558 109.435 108.800 0.129 0.000 2.176 72 G HA2 -0.205 3.757 3.960 0.005 0.000 0.232 72 G HA3 -0.205 3.757 3.960 0.005 0.000 0.232 72 G C -0.454 174.422 174.900 -0.039 0.000 0.986 72 G CA -0.422 44.682 45.100 0.008 0.000 0.643 72 G HN 0.215 nan 8.290 nan 0.000 0.522 73 W N 2.069 123.439 121.300 0.115 0.000 2.303 73 W HA 0.627 5.289 4.660 0.004 0.000 0.318 73 W C 0.809 177.464 176.519 0.227 0.000 1.362 73 W CA -0.016 57.435 57.345 0.177 0.000 1.234 73 W CB 0.571 30.145 29.460 0.191 0.000 1.248 73 W HN 0.073 nan 8.180 nan 0.000 0.546 74 K N 2.207 122.793 120.400 0.310 0.000 2.395 74 K HA 0.265 4.587 4.320 0.005 0.000 0.247 74 K C -0.299 176.390 176.600 0.148 0.000 0.973 74 K CA -1.265 55.150 56.287 0.213 0.000 0.828 74 K CB 2.172 34.740 32.500 0.114 0.000 1.272 74 K HN 0.528 nan 8.250 nan 0.000 0.439 75 E N 0.764 121.006 120.200 0.071 0.000 2.398 75 E HA 0.162 4.515 4.350 0.005 0.000 0.263 75 E C -0.718 175.912 176.600 0.050 0.000 1.046 75 E CA -0.309 56.093 56.400 0.004 0.000 0.908 75 E CB 1.372 31.055 29.700 -0.028 0.000 0.963 75 E HN 0.350 nan 8.360 nan 0.000 0.431 76 S N 1.798 117.542 115.700 0.073 0.000 2.627 76 S HA 0.569 5.042 4.470 0.005 0.000 0.283 76 S C -1.278 173.524 174.600 0.336 0.000 1.127 76 S CA -1.009 57.300 58.200 0.182 0.000 0.863 76 S CB 1.619 64.944 63.200 0.207 0.000 1.121 76 S HN 0.646 nan 8.310 nan 0.000 0.479 77 R N 1.256 121.942 120.500 0.310 0.000 2.548 77 R HA 0.560 4.903 4.340 0.005 0.000 0.280 77 R C -1.594 174.723 176.300 0.028 0.000 1.061 77 R CA -0.421 55.803 56.100 0.207 0.000 0.915 77 R CB 1.698 32.011 30.300 0.020 0.000 1.210 77 R HN 0.786 nan 8.270 nan 0.000 0.442 78 T N 0.875 115.310 114.554 -0.197 0.000 2.792 78 T HA 0.486 4.839 4.350 0.005 0.000 0.280 78 T C -0.417 174.233 174.700 -0.085 0.000 0.990 78 T CA -1.024 60.939 62.100 -0.229 0.000 0.960 78 T CB 1.183 69.740 68.868 -0.518 0.000 0.939 78 T HN 0.459 nan 8.240 nan 0.000 0.439 79 N N 2.259 120.922 118.700 -0.062 0.000 2.466 79 N HA 0.616 5.359 4.740 0.005 0.000 0.294 79 N C -1.104 174.393 175.510 -0.022 0.000 1.129 79 N CA -0.428 52.539 53.050 -0.138 0.000 0.931 79 N CB 1.829 40.227 38.487 -0.148 0.000 1.193 79 N HN 0.891 nan 8.380 nan 0.000 0.500 80 Y N -1.803 118.425 120.300 -0.120 0.000 2.620 80 Y HA 0.425 4.976 4.550 0.002 0.000 0.331 80 Y C -2.032 173.770 175.900 -0.163 0.000 1.173 80 Y CA -1.285 56.778 58.100 -0.062 0.000 1.076 80 Y CB 0.380 38.819 38.460 -0.036 0.000 1.336 80 Y HN 0.317 nan 8.280 nan 0.000 0.459 81 Y N 2.358 122.771 120.300 0.188 0.000 2.331 81 Y HA 0.587 5.138 4.550 0.002 0.000 0.338 81 Y C 0.495 176.491 175.900 0.161 0.000 0.992 81 Y CA -0.914 57.253 58.100 0.111 0.000 1.121 81 Y CB 1.836 40.331 38.460 0.059 0.000 1.184 81 Y HN 0.719 nan 8.280 nan 0.000 0.469 82 V N 0.377 120.433 119.914 0.236 0.000 3.109 82 V HA 0.920 5.043 4.120 0.005 0.000 0.317 82 V C -0.189 175.990 176.094 0.141 0.000 1.074 82 V CA -0.321 62.091 62.300 0.187 0.000 1.033 82 V CB 1.760 33.680 31.823 0.161 0.000 1.111 82 V HN 0.773 nan 8.190 nan 0.000 0.458 83 T N -0.326 114.287 114.554 0.099 0.000 2.749 83 T HA 0.634 4.987 4.350 0.005 0.000 0.310 83 T C 0.539 175.269 174.700 0.051 0.000 1.496 83 T CA 0.240 62.384 62.100 0.073 0.000 1.006 83 T CB 1.402 70.310 68.868 0.067 0.000 1.457 83 T HN 1.449 nan 8.240 nan 0.000 0.497 84 A N 0.838 123.681 122.820 0.039 0.000 2.016 84 A HA 0.198 4.521 4.320 0.005 0.000 0.217 84 A C 0.915 178.513 177.584 0.024 0.000 1.162 84 A CA 0.736 52.791 52.037 0.029 0.000 0.662 84 A CB -0.319 18.695 19.000 0.024 0.000 0.812 84 A HN 0.757 nan 8.150 nan 0.000 0.450 85 D N -0.006 120.408 120.400 0.024 0.000 2.336 85 D HA 0.187 4.829 4.640 0.005 0.000 0.249 85 D C -1.772 174.539 176.300 0.018 0.000 1.213 85 D CA -1.647 52.364 54.000 0.018 0.000 0.870 85 D CB 1.222 42.032 40.800 0.016 0.000 1.076 85 D HN 0.023 nan 8.370 nan 0.000 0.483 86 P HA -0.187 nan 4.420 nan 0.000 0.216 86 P C 1.231 178.537 177.300 0.009 0.000 1.153 86 P CA 1.323 64.429 63.100 0.011 0.000 0.858 86 P CB 0.271 31.977 31.700 0.009 0.000 0.789 87 K N 0.348 120.753 120.400 0.008 0.000 2.063 87 K HA -0.128 4.195 4.320 0.005 0.000 0.208 87 K C 1.938 178.542 176.600 0.007 0.000 1.048 87 K CA 1.618 57.909 56.287 0.006 0.000 0.928 87 K CB -1.362 31.141 32.500 0.005 0.000 0.713 87 K HN 0.075 nan 8.250 nan 0.000 0.442 88 L N 0.202 121.431 121.223 0.010 0.000 2.141 88 L HA -0.069 4.273 4.340 0.005 0.000 0.209 88 L C 2.372 179.253 176.870 0.017 0.000 1.094 88 L CA 0.868 55.716 54.840 0.013 0.000 0.763 88 L CB -0.330 41.738 42.059 0.016 0.000 0.908 88 L HN 0.184 nan 8.230 nan 0.000 0.437 89 I N -0.385 120.196 120.570 0.018 0.000 2.163 89 I HA -0.271 3.902 4.170 0.005 0.000 0.240 89 I C 2.675 178.795 176.117 0.005 0.000 1.081 89 I CA 1.269 62.580 61.300 0.017 0.000 1.353 89 I CB -0.305 37.703 38.000 0.014 0.000 1.054 89 I HN 0.204 nan 8.210 nan 0.000 0.407 90 R N 0.532 121.033 120.500 0.002 0.000 2.152 90 R HA -0.137 4.206 4.340 0.005 0.000 0.232 90 R C 1.948 178.246 176.300 -0.004 0.000 1.117 90 R CA 0.915 57.013 56.100 -0.003 0.000 0.981 90 R CB -0.187 30.112 30.300 -0.001 0.000 0.870 90 R HN 0.409 nan 8.270 nan 0.000 0.451 91 E N -0.306 119.894 120.200 0.000 0.000 2.230 91 E HA -0.064 4.288 4.350 0.005 0.000 0.192 91 E C 1.702 178.302 176.600 0.001 0.000 0.987 91 E CA 1.464 57.864 56.400 -0.001 0.000 0.841 91 E CB 0.146 29.847 29.700 0.001 0.000 0.783 91 E HN 0.421 nan 8.360 nan 0.000 0.481 92 T N -2.196 112.363 114.554 0.007 0.000 3.054 92 T HA 0.244 4.597 4.350 0.005 0.000 0.255 92 T C 1.965 176.673 174.700 0.014 0.000 1.035 92 T CA -0.258 61.852 62.100 0.016 0.000 0.941 92 T CB -0.119 68.770 68.868 0.035 0.000 1.026 92 T HN -0.048 nan 8.240 nan 0.000 0.533 93 L N 1.315 122.533 121.223 -0.007 0.000 2.013 93 L HA -0.109 4.234 4.340 0.005 0.000 0.212 93 L C 2.566 179.413 176.870 -0.039 0.000 1.073 93 L CA 1.522 56.341 54.840 -0.035 0.000 0.753 93 L CB -0.515 41.516 42.059 -0.047 0.000 0.890 93 L HN 0.330 nan 8.230 nan 0.000 0.432 94 S N -0.807 114.874 115.700 -0.031 0.000 2.593 94 S HA 0.217 4.690 4.470 0.005 0.000 0.217 94 S C 0.771 175.360 174.600 -0.019 0.000 0.966 94 S CA -0.076 58.102 58.200 -0.037 0.000 0.914 94 S CB -0.016 63.158 63.200 -0.043 0.000 0.776 94 S HN 0.134 nan 8.310 nan 0.000 0.523 95 L N 1.466 122.689 121.223 -0.000 0.000 2.468 95 L HA 0.337 4.679 4.340 0.005 0.000 0.254 95 L C 0.673 177.561 176.870 0.031 0.000 1.171 95 L CA -0.534 54.313 54.840 0.011 0.000 0.809 95 L CB 0.364 42.432 42.059 0.015 0.000 1.155 95 L HN 0.108 nan 8.230 nan 0.000 0.473 96 E N 0.729 120.949 120.200 0.033 0.000 2.349 96 E HA 0.109 4.461 4.350 0.005 0.000 0.262 96 E C -1.694 174.961 176.600 0.092 0.000 1.088 96 E CA -1.556 54.875 56.400 0.051 0.000 0.899 96 E CB 0.887 30.608 29.700 0.034 0.000 1.044 96 E HN 0.330 nan 8.360 nan 0.000 0.420 97 P HA -0.287 nan 4.420 nan 0.000 0.214 97 P C 1.032 178.471 177.300 0.232 0.000 1.164 97 P CA 1.385 64.643 63.100 0.263 0.000 0.942 97 P CB 0.219 32.041 31.700 0.202 0.000 0.791 98 E N -0.904 119.363 120.200 0.113 0.000 2.160 98 E HA -0.220 4.133 4.350 0.005 0.000 0.195 98 E C 1.964 178.519 176.600 -0.074 0.000 0.991 98 E CA 1.141 57.535 56.400 -0.010 0.000 0.810 98 E CB -0.468 29.234 29.700 0.004 0.000 0.742 98 E HN 0.231 nan 8.360 nan 0.000 0.466 99 E N 0.749 120.935 120.200 -0.023 0.000 2.152 99 E HA -0.122 4.231 4.350 0.005 0.000 0.192 99 E C 1.904 178.478 176.600 -0.044 0.000 0.983 99 E CA 1.076 57.457 56.400 -0.032 0.000 0.818 99 E CB 0.006 29.703 29.700 -0.006 0.000 0.758 99 E HN 0.270 nan 8.360 nan 0.000 0.467 100 Q N 0.170 119.962 119.800 -0.014 0.000 2.046 100 Q HA -0.171 4.172 4.340 0.005 0.000 0.200 100 Q C 2.175 178.104 176.000 -0.119 0.000 0.975 100 Q CA 1.713 57.520 55.803 0.006 0.000 0.836 100 Q CB -0.262 28.567 28.738 0.152 0.000 0.896 100 Q HN 0.159 nan 8.270 nan 0.000 0.428 101 K N 1.384 121.553 120.400 -0.385 0.000 2.020 101 K HA -0.279 4.044 4.320 0.005 0.000 0.212 101 K C 2.104 178.533 176.600 -0.284 0.000 1.050 101 K CA 1.775 57.688 56.287 -0.622 0.000 0.929 101 K CB -0.049 31.770 32.500 -1.135 0.000 0.714 101 K HN -0.123 nan 8.250 nan 0.000 0.443 102 K N 0.627 120.901 120.400 -0.209 0.000 2.020 102 K HA -0.150 4.172 4.320 0.005 0.000 0.212 102 K C 1.843 178.393 176.600 -0.082 0.000 1.050 102 K CA 2.042 58.257 56.287 -0.120 0.000 0.929 102 K CB -0.589 31.859 32.500 -0.086 0.000 0.714 102 K HN 0.121 nan 8.250 nan 0.000 0.443 103 V N 0.896 120.770 119.914 -0.067 0.000 2.343 103 V HA -0.234 3.889 4.120 0.005 0.000 0.247 103 V C 2.314 178.387 176.094 -0.034 0.000 1.051 103 V CA 2.071 64.348 62.300 -0.040 0.000 1.036 103 V CB -0.407 31.401 31.823 -0.024 0.000 0.654 103 V HN 0.317 nan 8.190 nan 0.000 0.451 104 I N -0.088 120.459 120.570 -0.040 0.000 2.179 104 I HA -0.231 3.942 4.170 0.005 0.000 0.242 104 I C 2.506 178.607 176.117 -0.026 0.000 1.088 104 I CA 1.705 62.992 61.300 -0.021 0.000 1.357 104 I CB -0.457 37.540 38.000 -0.006 0.000 1.051 104 I HN 0.376 nan 8.210 nan 0.000 0.409 105 E N 0.969 121.139 120.200 -0.050 0.000 2.274 105 E HA -0.126 4.226 4.350 0.005 0.000 0.194 105 E C 2.233 178.815 176.600 -0.031 0.000 0.996 105 E CA 0.994 57.370 56.400 -0.041 0.000 0.840 105 E CB -0.119 29.545 29.700 -0.061 0.000 0.772 105 E HN 0.507 nan 8.360 nan 0.000 0.491 106 A N 1.385 124.185 122.820 -0.034 0.000 2.014 106 A HA 0.072 4.395 4.320 0.005 0.000 0.218 106 A C 2.226 179.800 177.584 -0.017 0.000 1.163 106 A CA 1.137 53.158 52.037 -0.025 0.000 0.652 106 A CB -0.154 18.829 19.000 -0.027 0.000 0.808 106 A HN 0.234 nan 8.150 nan 0.000 0.449 107 A N -1.409 121.403 122.820 -0.014 0.000 2.278 107 A HA 0.428 4.751 4.320 0.005 0.000 0.212 107 A C 1.635 179.215 177.584 -0.006 0.000 1.213 107 A CA 0.989 53.021 52.037 -0.008 0.000 0.840 107 A CB -1.075 17.922 19.000 -0.005 0.000 0.866 107 A HN 1.787 nan 8.150 nan 0.000 0.489 108 G N -0.523 108.273 108.800 -0.008 0.000 2.153 108 G HA2 -0.229 3.734 3.960 0.005 0.000 0.252 108 G HA3 -0.229 3.734 3.960 0.005 0.000 0.252 108 G C 0.066 174.966 174.900 -0.000 0.000 0.994 108 G CA 0.562 45.659 45.100 -0.004 0.000 0.698 108 G HN 0.429 nan 8.290 nan 0.000 0.521 109 K N 0.266 120.666 120.400 0.001 0.000 2.166 109 K HA 0.495 4.818 4.320 0.005 0.000 0.245 109 K C 0.189 176.796 176.600 0.011 0.000 0.967 109 K CA -0.853 55.439 56.287 0.008 0.000 0.863 109 K CB 1.670 34.177 32.500 0.012 0.000 1.107 109 K HN 0.427 nan 8.250 nan 0.000 0.436 110 E N 0.825 121.037 120.200 0.021 0.000 2.289 110 E HA 0.316 4.669 4.350 0.005 0.000 0.278 110 E C -1.111 175.519 176.600 0.051 0.000 1.032 110 E CA -0.459 55.959 56.400 0.030 0.000 0.854 110 E CB 0.899 30.617 29.700 0.031 0.000 1.046 110 E HN 0.562 nan 8.360 nan 0.000 0.409 111 A N 5.004 127.864 122.820 0.067 0.000 2.288 111 A HA 0.461 4.784 4.320 0.005 0.000 0.320 111 A C -1.311 176.401 177.584 0.213 0.000 1.217 111 A CA -0.709 51.409 52.037 0.135 0.000 0.840 111 A CB 0.581 19.620 19.000 0.064 0.000 1.179 111 A HN 0.491 nan 8.150 nan 0.000 0.504 112 L N 2.908 124.254 121.223 0.206 0.000 2.287 112 L HA 0.387 4.730 4.340 0.005 0.000 0.287 112 L C 0.323 177.208 176.870 0.025 0.000 1.022 112 L CA -0.442 54.470 54.840 0.120 0.000 0.814 112 L CB 1.380 43.475 42.059 0.061 0.000 1.217 112 L HN 0.549 nan 8.230 nan 0.000 0.420 113 K N 1.957 122.301 120.400 -0.093 0.000 2.412 113 K HA 0.404 4.727 4.320 0.005 0.000 0.281 113 K C -0.140 176.271 176.600 -0.316 0.000 1.027 113 K CA 0.267 56.293 56.287 -0.435 0.000 0.989 113 K CB 0.981 33.282 32.500 -0.332 0.000 0.935 113 K HN 0.673 nan 8.250 nan 0.000 0.475 114 S N 2.786 118.202 115.700 -0.473 0.000 2.705 114 S HA 0.805 5.277 4.470 0.005 0.000 0.280 114 S C -1.886 172.290 174.600 -0.707 0.000 1.174 114 S CA -0.645 57.255 58.200 -0.501 0.000 0.823 114 S CB 0.737 63.659 63.200 -0.463 0.000 1.162 114 S HN 0.543 nan 8.310 nan 0.000 0.487 115 Y N -0.664 119.160 120.300 -0.794 0.000 2.851 115 Y HA 0.649 5.202 4.550 0.004 0.000 0.359 115 Y C -1.855 173.899 175.900 -0.244 0.000 1.231 115 Y CA -1.133 56.567 58.100 -0.666 0.000 1.106 115 Y CB 0.220 38.447 38.460 -0.389 0.000 1.409 115 Y HN 0.647 nan 8.280 nan 0.000 0.454 116 N N 0.667 119.411 118.700 0.072 0.000 2.229 116 N HA 0.537 5.280 4.740 0.005 0.000 0.298 116 N C -2.065 173.635 175.510 0.315 0.000 1.114 116 N CA -0.975 52.141 53.050 0.109 0.000 0.776 116 N CB 2.428 40.974 38.487 0.099 0.000 1.501 116 N HN 0.676 nan 8.380 nan 0.000 0.474 117 Q N 0.889 120.903 119.800 0.357 0.000 2.331 117 Q HA 0.617 4.960 4.340 0.005 0.000 0.272 117 Q C -1.729 174.415 176.000 0.240 0.000 1.062 117 Q CA -0.598 55.434 55.803 0.381 0.000 0.806 117 Q CB 2.005 30.935 28.738 0.321 0.000 1.312 117 Q HN 0.536 nan 8.270 nan 0.000 0.431 118 T N 1.647 116.288 114.554 0.145 0.000 2.909 118 T HA 0.249 4.602 4.350 0.005 0.000 0.299 118 T C -0.243 174.335 174.700 -0.204 0.000 1.073 118 T CA -0.546 61.493 62.100 -0.101 0.000 0.999 118 T CB 1.253 69.951 68.868 -0.283 0.000 1.098 118 T HN 0.664 nan 8.240 nan 0.000 0.477 119 D N 2.050 122.204 120.400 -0.410 0.000 2.178 119 D HA 0.075 4.718 4.640 0.005 0.000 0.202 119 D C 0.038 175.864 176.300 -0.790 0.000 0.974 119 D CA 1.372 54.915 54.000 -0.761 0.000 0.841 119 D CB 0.076 40.041 40.800 -1.391 0.000 0.953 119 D HN 0.545 nan 8.370 nan 0.000 0.478 120 F N 0.429 120.429 119.950 0.083 0.000 2.500 120 F HA 0.440 4.970 4.527 0.005 0.000 0.349 120 F C -0.368 175.628 175.800 0.327 0.000 1.127 120 F CA -0.972 57.164 58.000 0.226 0.000 0.998 120 F CB 1.779 40.870 39.000 0.152 0.000 1.237 120 F HN -0.431 nan 8.300 nan 0.000 0.439 121 V N 3.259 123.450 119.914 0.461 0.000 2.709 121 V HA 0.641 4.763 4.120 0.005 0.000 0.308 121 V C -0.718 175.429 176.094 0.089 0.000 1.062 121 V CA -1.041 61.433 62.300 0.291 0.000 0.901 121 V CB 2.410 34.270 31.823 0.061 0.000 1.003 121 V HN 0.702 nan 8.190 nan 0.000 0.425 122 K N 2.347 122.653 120.400 -0.156 0.000 2.569 122 K HA 0.353 4.676 4.320 0.005 0.000 0.259 122 K C -1.265 175.159 176.600 -0.293 0.000 0.932 122 K CA -0.530 55.458 56.287 -0.498 0.000 0.833 122 K CB 1.674 33.318 32.500 -1.427 0.000 1.340 122 K HN 0.630 nan 8.250 nan 0.000 0.429 123 D N 3.802 124.117 120.400 -0.142 0.000 2.686 123 D HA -0.194 4.449 4.640 0.005 0.000 0.235 123 D C -0.569 175.762 176.300 0.051 0.000 1.160 123 D CA 1.499 55.493 54.000 -0.010 0.000 0.645 123 D CB -0.639 40.194 40.800 0.055 0.000 1.039 123 D HN 0.830 nan 8.370 nan 0.000 0.423 124 R N -3.225 117.308 120.500 0.055 0.000 3.651 124 R HA -0.204 4.138 4.340 0.005 0.000 0.292 124 R C -0.585 175.792 176.300 0.128 0.000 1.161 124 R CA 0.788 56.947 56.100 0.099 0.000 0.787 124 R CB -1.791 28.573 30.300 0.106 0.000 1.249 124 R HN 0.221 nan 8.270 nan 0.000 0.476 125 V N 0.089 120.090 119.914 0.144 0.000 2.656 125 V HA 0.758 4.881 4.120 0.005 0.000 0.307 125 V C -0.001 176.277 176.094 0.306 0.000 1.051 125 V CA -0.432 62.002 62.300 0.222 0.000 0.893 125 V CB 1.978 33.990 31.823 0.315 0.000 0.999 125 V HN 0.282 nan 8.190 nan 0.000 0.426 126 A N 5.830 128.788 122.820 0.231 0.000 2.318 126 A HA 0.910 5.233 4.320 0.005 0.000 0.324 126 A C -0.843 176.900 177.584 0.265 0.000 1.170 126 A CA -0.498 51.673 52.037 0.223 0.000 0.810 126 A CB 0.775 19.822 19.000 0.079 0.000 1.198 126 A HN 0.759 nan 8.150 nan 0.000 0.484 127 I N 2.270 122.979 120.570 0.231 0.000 2.410 127 I HA 0.289 4.462 4.170 0.005 0.000 0.286 127 I C -0.515 175.695 176.117 0.156 0.000 1.009 127 I CA -0.388 60.975 61.300 0.106 0.000 1.111 127 I CB 1.772 39.656 38.000 -0.193 0.000 1.262 127 I HN 0.567 nan 8.210 nan 0.000 0.443 128 E N 6.132 126.403 120.200 0.119 0.000 2.113 128 E HA 0.327 4.680 4.350 0.005 0.000 0.273 128 E C -0.810 175.767 176.600 -0.039 0.000 0.924 128 E CA -0.551 55.872 56.400 0.037 0.000 0.764 128 E CB 2.612 32.289 29.700 -0.037 0.000 1.104 128 E HN 0.220 nan 8.360 nan 0.000 0.406 129 V N 3.691 123.581 119.914 -0.040 0.000 2.432 129 V HA 0.125 4.247 4.120 0.005 0.000 0.275 129 V C 0.045 175.967 176.094 -0.287 0.000 1.043 129 V CA -0.331 61.800 62.300 -0.283 0.000 0.925 129 V CB 1.312 33.004 31.823 -0.219 0.000 0.985 129 V HN 0.492 nan 8.190 nan 0.000 0.466 130 Q N 4.411 123.898 119.800 -0.522 0.000 2.397 130 Q HA 0.478 4.821 4.340 0.005 0.000 0.260 130 Q C -1.233 174.468 176.000 -0.499 0.000 1.002 130 Q CA -0.093 55.508 55.803 -0.336 0.000 0.716 130 Q CB 1.043 29.702 28.738 -0.131 0.000 1.258 130 Q HN 0.642 nan 8.270 nan 0.000 0.477 131 F N 2.185 122.173 119.950 0.064 0.000 2.739 131 F HA 0.616 5.146 4.527 0.005 0.000 0.345 131 F C 0.837 176.685 175.800 0.080 0.000 1.373 131 F CA -0.626 57.412 58.000 0.062 0.000 1.160 131 F CB 1.324 40.360 39.000 0.061 0.000 1.137 131 F HN 0.578 nan 8.300 nan 0.000 0.524 132 G N -0.147 108.761 108.800 0.180 0.000 3.075 132 G HA2 0.417 4.380 3.960 0.005 0.000 0.253 132 G HA3 0.417 4.380 3.960 0.005 0.000 0.253 132 G C -0.422 174.307 174.900 -0.284 0.000 1.353 132 G CA -0.773 44.368 45.100 0.067 0.000 1.051 132 G HN -0.153 nan 8.290 nan 0.000 0.553 133 K N -0.426 119.469 120.400 -0.842 0.000 2.234 133 K HA 0.020 4.343 4.320 0.005 0.000 0.251 133 K C 1.404 177.565 176.600 -0.731 0.000 1.011 133 K CA -0.163 55.632 56.287 -0.820 0.000 0.889 133 K CB 0.239 32.103 32.500 -1.059 0.000 1.011 133 K HN 0.656 nan 8.250 nan 0.000 0.505 134 Y N -0.488 119.604 120.300 -0.348 0.000 2.298 134 Y HA -0.234 4.318 4.550 0.004 0.000 0.287 134 Y C 1.741 177.558 175.900 -0.138 0.000 1.164 134 Y CA 1.621 59.599 58.100 -0.204 0.000 1.229 134 Y CB -0.725 37.656 38.460 -0.131 0.000 0.977 134 Y HN 0.485 nan 8.280 nan 0.000 0.538 135 S N -0.762 114.678 115.700 -0.433 0.000 2.524 135 S HA 0.064 4.536 4.470 0.005 0.000 0.216 135 S C 1.638 176.388 174.600 0.249 0.000 0.987 135 S CA -0.116 58.067 58.200 -0.027 0.000 0.909 135 S CB -1.419 61.713 63.200 -0.113 0.000 0.781 135 S HN 0.572 nan 8.310 nan 0.000 0.521 136 F N 1.445 121.366 119.950 -0.049 0.000 2.186 136 F HA -0.065 4.465 4.527 0.004 0.000 0.299 136 F C 2.449 178.295 175.800 0.077 0.000 1.090 136 F CA 0.510 58.520 58.000 0.016 0.000 1.307 136 F CB -0.329 38.660 39.000 -0.018 0.000 1.019 136 F HN 0.146 nan 8.300 nan 0.000 0.489 137 V N 0.432 120.486 119.914 0.233 0.000 2.307 137 V HA -0.288 3.835 4.120 0.005 0.000 0.245 137 V C 2.633 178.843 176.094 0.193 0.000 1.045 137 V CA 1.722 64.112 62.300 0.150 0.000 1.024 137 V CB -1.210 30.655 31.823 0.069 0.000 0.651 137 V HN 0.343 nan 8.190 nan 0.000 0.449 138 A N -0.793 122.169 122.820 0.237 0.000 1.908 138 A HA -0.299 4.024 4.320 0.005 0.000 0.218 138 A C 2.187 180.001 177.584 0.384 0.000 1.181 138 A CA 2.275 54.514 52.037 0.337 0.000 0.627 138 A CB -0.828 18.296 19.000 0.207 0.000 0.818 138 A HN 0.618 nan 8.150 nan 0.000 0.445 139 Y N 0.989 121.391 120.300 0.170 0.000 2.181 139 Y HA -0.196 4.356 4.550 0.003 0.000 0.288 139 Y C 1.996 177.946 175.900 0.084 0.000 1.146 139 Y CA 1.834 60.004 58.100 0.116 0.000 1.164 139 Y CB -0.263 38.228 38.460 0.052 0.000 0.982 139 Y HN 0.360 nan 8.280 nan 0.000 0.515 140 D N 0.009 120.464 120.400 0.092 0.000 2.092 140 D HA -0.211 4.432 4.640 0.005 0.000 0.193 140 D C 2.321 178.566 176.300 -0.091 0.000 0.994 140 D CA 1.942 55.895 54.000 -0.077 0.000 0.828 140 D CB -0.476 40.310 40.800 -0.023 0.000 0.963 140 D HN 0.373 nan 8.370 nan 0.000 0.450 141 L N -0.819 120.408 121.223 0.007 0.000 2.023 141 L HA -0.091 4.252 4.340 0.005 0.000 0.205 141 L C 2.292 178.990 176.870 -0.287 0.000 1.073 141 L CA 0.922 55.684 54.840 -0.131 0.000 0.745 141 L CB -0.495 41.363 42.059 -0.335 0.000 0.900 141 L HN -0.025 nan 8.230 nan 0.000 0.435 142 F N -1.329 118.591 119.950 -0.050 0.000 2.710 142 F HA 0.006 4.536 4.527 0.004 0.000 0.298 142 F C 1.831 177.563 175.800 -0.113 0.000 1.137 142 F CA 0.288 58.252 58.000 -0.061 0.000 1.444 142 F CB -0.186 38.792 39.000 -0.036 0.000 1.111 142 F HN -0.193 nan 8.300 nan 0.000 0.580 143 V N -1.031 118.826 119.914 -0.096 0.000 3.001 143 V HA -0.011 4.111 4.120 0.005 0.000 0.228 143 V C 1.993 177.930 176.094 -0.262 0.000 1.204 143 V CA 0.256 62.390 62.300 -0.276 0.000 1.247 143 V CB -0.351 31.059 31.823 -0.688 0.000 1.093 143 V HN -0.061 nan 8.190 nan 0.000 0.504 144 K N -0.094 120.085 120.400 -0.368 0.000 1.978 144 K HA -0.180 4.143 4.320 0.005 0.000 0.214 144 K C 2.231 178.885 176.600 0.090 0.000 1.049 144 K CA 1.910 58.118 56.287 -0.131 0.000 0.939 144 K CB -0.418 31.957 32.500 -0.207 0.000 0.721 144 K HN 0.450 nan 8.250 nan 0.000 0.441 145 H N 0.280 119.377 119.070 0.044 0.000 2.352 145 H HA -0.049 4.510 4.556 0.005 0.000 0.299 145 H C 2.180 177.575 175.328 0.111 0.000 1.097 145 H CA 1.243 57.331 56.048 0.067 0.000 1.311 145 H CB -0.045 29.679 29.762 -0.064 0.000 1.377 145 H HN 0.155 nan 8.280 nan 0.000 0.504 146 M N -0.032 119.656 119.600 0.146 0.000 2.159 146 M HA -0.069 4.414 4.480 0.005 0.000 0.263 146 M C 2.562 178.927 176.300 0.109 0.000 1.063 146 M CA 1.021 56.391 55.300 0.116 0.000 1.110 146 M CB -0.922 31.698 32.600 0.033 0.000 1.374 146 M HN 0.224 nan 8.290 nan 0.000 0.411 147 A N -0.435 122.410 122.820 0.041 0.000 1.877 147 A HA -0.154 4.169 4.320 0.005 0.000 0.216 147 A C 1.952 179.496 177.584 -0.067 0.000 1.186 147 A CA 1.406 53.387 52.037 -0.093 0.000 0.620 147 A CB -0.970 17.951 19.000 -0.131 0.000 0.822 147 A HN 0.380 nan 8.150 nan 0.000 0.443 148 F N -2.152 117.850 119.950 0.086 0.000 2.186 148 F HA -0.080 4.450 4.527 0.006 0.000 0.299 148 F C 2.194 178.063 175.800 0.115 0.000 1.090 148 F CA 1.440 59.504 58.000 0.107 0.000 1.307 148 F CB -0.627 38.452 39.000 0.132 0.000 1.019 148 F HN 0.402 nan 8.300 nan 0.000 0.489 149 Y N 0.371 120.777 120.300 0.175 0.000 2.163 149 Y HA -0.180 4.372 4.550 0.004 0.000 0.288 149 Y C 2.301 178.212 175.900 0.018 0.000 1.136 149 Y CA 1.335 59.478 58.100 0.072 0.000 1.147 149 Y CB -0.688 37.791 38.460 0.031 0.000 0.987 149 Y HN -0.152 nan 8.280 nan 0.000 0.509 150 V N -0.876 119.030 119.914 -0.014 0.000 2.515 150 V HA -0.226 3.897 4.120 0.005 0.000 0.250 150 V C 2.031 178.045 176.094 -0.134 0.000 1.058 150 V CA 2.058 64.280 62.300 -0.130 0.000 1.064 150 V CB -0.681 31.099 31.823 -0.073 0.000 0.675 150 V HN 0.336 nan 8.190 nan 0.000 0.461 151 S N -0.716 114.931 115.700 -0.087 0.000 2.701 151 S HA 0.014 4.487 4.470 0.005 0.000 0.220 151 S C 0.806 175.378 174.600 -0.047 0.000 0.954 151 S CA 0.566 58.728 58.200 -0.063 0.000 0.936 151 S CB -0.592 62.572 63.200 -0.059 0.000 0.777 151 S HN 0.790 nan 8.310 nan 0.000 0.518 152 D N 0.783 121.128 120.400 -0.091 0.000 2.723 152 D HA -0.144 4.499 4.640 0.005 0.000 0.236 152 D C 0.783 177.090 176.300 0.012 0.000 1.138 152 D CA 0.739 54.688 54.000 -0.084 0.000 0.676 152 D CB -0.611 40.140 40.800 -0.083 0.000 1.069 152 D HN 0.186 nan 8.370 nan 0.000 0.430 153 K N -0.299 120.157 120.400 0.094 0.000 2.335 153 K HA 0.298 4.620 4.320 0.005 0.000 0.195 153 K C 1.338 178.051 176.600 0.188 0.000 1.058 153 K CA 0.609 57.001 56.287 0.176 0.000 0.988 153 K CB 0.588 33.283 32.500 0.326 0.000 0.880 153 K HN 0.666 nan 8.250 nan 0.000 0.513 154 I N -2.642 118.052 120.570 0.206 0.000 2.969 154 I HA 0.413 4.585 4.170 0.005 0.000 0.307 154 I C -0.575 175.661 176.117 0.198 0.000 1.149 154 I CA -0.722 60.691 61.300 0.188 0.000 1.008 154 I CB 2.367 40.490 38.000 0.204 0.000 1.232 154 I HN -0.309 nan 8.210 nan 0.000 0.435 155 D N 1.960 122.431 120.400 0.118 0.000 2.423 155 D HA 0.217 4.860 4.640 0.005 0.000 0.208 155 D C 0.053 176.274 176.300 -0.132 0.000 1.068 155 D CA 0.795 54.804 54.000 0.015 0.000 0.860 155 D CB 1.919 42.609 40.800 -0.183 0.000 0.992 155 D HN 0.316 nan 8.370 nan 0.000 0.504 156 V N -0.121 119.745 119.914 -0.080 0.000 3.000 156 V HA 0.710 4.832 4.120 0.005 0.000 0.300 156 V C -1.220 174.794 176.094 -0.133 0.000 1.251 156 V CA -0.574 61.628 62.300 -0.164 0.000 0.972 156 V CB 1.962 33.705 31.823 -0.134 0.000 1.065 156 V HN 0.054 nan 8.190 nan 0.000 0.431 157 G N 3.679 112.295 108.800 -0.308 0.000 2.420 157 G HA2 0.678 4.641 3.960 0.005 0.000 0.331 157 G HA3 0.678 4.641 3.960 0.005 0.000 0.331 157 G C -1.376 173.262 174.900 -0.436 0.000 1.168 157 G CA -0.654 44.107 45.100 -0.565 0.000 0.936 157 G HN 1.053 nan 8.290 nan 0.000 0.479 158 V N 0.761 120.523 119.914 -0.254 0.000 2.604 158 V HA 0.550 4.673 4.120 0.005 0.000 0.305 158 V C -0.664 175.436 176.094 0.010 0.000 1.043 158 V CA -0.775 61.474 62.300 -0.085 0.000 0.888 158 V CB 1.833 33.655 31.823 -0.001 0.000 0.995 158 V HN 0.830 nan 8.190 nan 0.000 0.429 159 E N 3.947 124.152 120.200 0.008 0.000 2.216 159 E HA 0.520 4.872 4.350 0.005 0.000 0.260 159 E C -1.331 175.255 176.600 -0.023 0.000 0.880 159 E CA -0.447 55.970 56.400 0.027 0.000 0.765 159 E CB 1.121 30.845 29.700 0.039 0.000 1.174 159 E HN 0.467 nan 8.360 nan 0.000 0.417 160 I N 5.497 125.988 120.570 -0.131 0.000 2.315 160 I HA 0.386 4.559 4.170 0.005 0.000 0.291 160 I C -0.561 175.361 176.117 -0.324 0.000 1.006 160 I CA -0.692 60.476 61.300 -0.220 0.000 1.265 160 I CB 0.481 38.233 38.000 -0.413 0.000 1.387 160 I HN 0.560 nan 8.210 nan 0.000 0.475 161 L N 9.136 130.265 121.223 -0.156 0.000 2.350 161 L HA 0.686 5.029 4.340 0.005 0.000 0.260 161 L C -2.470 174.434 176.870 0.056 0.000 1.015 161 L CA -1.628 53.141 54.840 -0.119 0.000 0.821 161 L CB 2.973 45.062 42.059 0.050 0.000 1.370 161 L HN 0.302 nan 8.230 nan 0.000 0.416 162 P HA 0.240 nan 4.420 nan 0.000 0.282 162 P C -0.873 176.572 177.300 0.242 0.000 1.249 162 P CA -0.574 62.692 63.100 0.277 0.000 0.806 162 P CB 1.006 32.939 31.700 0.388 0.000 0.984 163 M N 2.320 122.019 119.600 0.165 0.000 2.198 163 M HA 0.062 4.545 4.480 0.005 0.000 0.315 163 M C 1.753 178.143 176.300 0.149 0.000 1.134 163 M CA 0.022 55.421 55.300 0.164 0.000 1.171 163 M CB -0.032 32.602 32.600 0.055 0.000 1.413 163 M HN 0.359 nan 8.290 nan 0.000 0.467 164 K N 1.784 122.242 120.400 0.096 0.000 2.152 164 K HA -0.207 4.116 4.320 0.005 0.000 0.206 164 K C 1.550 178.100 176.600 -0.083 0.000 1.048 164 K CA 2.109 58.314 56.287 -0.137 0.000 0.933 164 K CB -0.185 32.097 32.500 -0.363 0.000 0.721 164 K HN 0.696 nan 8.250 nan 0.000 0.447 165 E N -0.234 119.948 120.200 -0.031 0.000 2.333 165 E HA -0.188 4.164 4.350 0.005 0.000 0.198 165 E C 1.745 178.345 176.600 0.000 0.000 1.007 165 E CA 1.115 57.503 56.400 -0.019 0.000 0.845 165 E CB -0.202 29.492 29.700 -0.010 0.000 0.766 165 E HN 0.333 nan 8.360 nan 0.000 0.507 166 L N 1.147 122.376 121.223 0.010 0.000 2.286 166 L HA 0.073 4.416 4.340 0.005 0.000 0.203 166 L C 2.256 179.159 176.870 0.056 0.000 1.068 166 L CA 1.612 56.451 54.840 -0.002 0.000 0.811 166 L CB -0.251 41.788 42.059 -0.033 0.000 0.989 166 L HN 0.213 nan 8.230 nan 0.000 0.467 167 S N 0.437 116.189 115.700 0.087 0.000 2.399 167 S HA -0.251 4.222 4.470 0.005 0.000 0.231 167 S C 1.866 176.510 174.600 0.074 0.000 1.022 167 S CA 1.260 59.532 58.200 0.120 0.000 0.983 167 S CB -0.833 62.483 63.200 0.192 0.000 0.803 167 S HN 0.709 nan 8.310 nan 0.000 0.480 168 K N 1.134 121.547 120.400 0.023 0.000 2.362 168 K HA 0.013 4.336 4.320 0.005 0.000 0.200 168 K C 0.829 177.457 176.600 0.047 0.000 1.046 168 K CA 1.158 57.450 56.287 0.010 0.000 0.952 168 K CB -0.146 32.337 32.500 -0.027 0.000 0.753 168 K HN 0.289 nan 8.250 nan 0.000 0.466 169 E N 0.696 120.951 120.200 0.092 0.000 2.423 169 E HA 0.238 4.590 4.350 0.005 0.000 0.198 169 E C -0.094 176.606 176.600 0.166 0.000 1.038 169 E CA 0.126 56.610 56.400 0.141 0.000 1.011 169 E CB 0.152 30.006 29.700 0.258 0.000 1.118 169 E HN 0.405 nan 8.360 nan 0.000 0.451 170 M N -0.106 119.564 119.600 0.117 0.000 2.691 170 M HA 0.228 4.711 4.480 0.005 0.000 0.293 170 M C 0.103 176.447 176.300 0.073 0.000 1.259 170 M CA -0.960 54.403 55.300 0.106 0.000 0.827 170 M CB 1.988 34.659 32.600 0.118 0.000 1.753 170 M HN -0.134 nan 8.290 nan 0.000 0.465 171 S N 0.557 116.295 115.700 0.063 0.000 2.563 171 S HA 0.104 4.577 4.470 0.005 0.000 0.284 171 S C 0.218 174.853 174.600 0.057 0.000 1.331 171 S CA -0.621 57.609 58.200 0.050 0.000 1.047 171 S CB 0.718 63.945 63.200 0.045 0.000 0.859 171 S HN 0.689 nan 8.310 nan 0.000 0.514 172 S N 1.913 117.642 115.700 0.048 0.000 2.559 172 S HA 0.416 4.889 4.470 0.005 0.000 0.282 172 S C 1.603 176.240 174.600 0.062 0.000 1.336 172 S CA 0.650 58.882 58.200 0.053 0.000 1.037 172 S CB -0.661 62.563 63.200 0.041 0.000 0.853 172 S HN 2.365 nan 8.310 nan 0.000 0.523 173 G N 2.757 111.606 108.800 0.082 0.000 2.176 173 G HA2 -0.218 3.745 3.960 0.005 0.000 0.253 173 G HA3 -0.218 3.745 3.960 0.005 0.000 0.253 173 G C 0.154 175.105 174.900 0.085 0.000 0.979 173 G CA 0.233 45.394 45.100 0.102 0.000 0.641 173 G HN 0.778 nan 8.290 nan 0.000 0.530 174 I N 2.770 123.399 120.570 0.098 0.000 2.396 174 I HA 0.320 4.493 4.170 0.005 0.000 0.289 174 I C 1.382 177.593 176.117 0.156 0.000 1.056 174 I CA 0.057 61.420 61.300 0.104 0.000 1.365 174 I CB 1.191 39.279 38.000 0.147 0.000 1.407 174 I HN 0.376 nan 8.210 nan 0.000 0.509 175 S N 6.775 122.520 115.700 0.075 0.000 2.579 175 S HA 0.273 4.746 4.470 0.005 0.000 0.275 175 S C -0.644 174.005 174.600 0.083 0.000 1.345 175 S CA -0.327 57.869 58.200 -0.006 0.000 1.031 175 S CB 0.573 63.733 63.200 -0.066 0.000 0.892 175 S HN 0.497 nan 8.310 nan 0.000 0.529 176 Y N -0.804 119.534 120.300 0.064 0.000 2.536 176 Y HA 0.534 5.087 4.550 0.005 0.000 0.347 176 Y C 0.893 176.852 175.900 0.099 0.000 1.000 176 Y CA -1.804 56.353 58.100 0.095 0.000 1.051 176 Y CB 0.178 38.692 38.460 0.091 0.000 1.259 176 Y HN 0.624 nan 8.280 nan 0.000 0.468 177 Y N 1.575 121.981 120.300 0.176 0.000 2.030 177 Y HA -0.329 4.224 4.550 0.005 0.000 0.272 177 Y C 1.854 177.813 175.900 0.100 0.000 1.185 177 Y CA 2.791 60.951 58.100 0.099 0.000 1.120 177 Y CB -0.051 38.473 38.460 0.107 0.000 0.955 177 Y HN 0.869 nan 8.280 nan 0.000 0.495 178 E N -0.397 120.002 120.200 0.331 0.000 2.130 178 E HA -0.165 4.188 4.350 0.005 0.000 0.196 178 E C 2.407 179.030 176.600 0.039 0.000 0.998 178 E CA 1.432 57.952 56.400 0.200 0.000 0.806 178 E CB -0.761 29.144 29.700 0.341 0.000 0.738 178 E HN 0.654 nan 8.360 nan 0.000 0.459 179 G N 0.547 109.278 108.800 -0.115 0.000 2.403 179 G HA2 -0.205 3.758 3.960 0.005 0.000 0.216 179 G HA3 -0.205 3.758 3.960 0.005 0.000 0.216 179 G C 1.352 176.114 174.900 -0.229 0.000 1.154 179 G CA 0.302 45.196 45.100 -0.343 0.000 0.784 179 G HN 0.065 nan 8.290 nan 0.000 0.538 180 E N 0.164 120.203 120.200 -0.269 0.000 2.158 180 E HA -0.007 4.345 4.350 0.005 0.000 0.191 180 E C 2.404 178.874 176.600 -0.216 0.000 0.982 180 E CA 0.169 56.458 56.400 -0.186 0.000 0.823 180 E CB -0.381 29.224 29.700 -0.159 0.000 0.766 180 E HN 0.388 nan 8.360 nan 0.000 0.468 181 L N 0.153 121.155 121.223 -0.369 0.000 2.017 181 L HA -0.179 4.164 4.340 0.005 0.000 0.208 181 L C 2.290 178.998 176.870 -0.270 0.000 1.073 181 L CA 1.639 56.196 54.840 -0.471 0.000 0.745 181 L CB -0.821 40.826 42.059 -0.688 0.000 0.894 181 L HN 0.046 nan 8.230 nan 0.000 0.432 182 Y N 0.643 120.788 120.300 -0.258 0.000 2.128 182 Y HA -0.307 4.246 4.550 0.004 0.000 0.284 182 Y C 2.464 178.291 175.900 -0.121 0.000 1.154 182 Y CA 2.215 60.219 58.100 -0.161 0.000 1.149 182 Y CB -0.266 38.127 38.460 -0.111 0.000 0.976 182 Y HN 0.384 nan 8.280 nan 0.000 0.505 183 N N -0.460 118.276 118.700 0.060 0.000 2.223 183 N HA -0.167 4.575 4.740 0.005 0.000 0.185 183 N C 1.896 177.425 175.510 0.032 0.000 1.016 183 N CA 1.552 54.629 53.050 0.044 0.000 0.863 183 N CB -0.548 37.972 38.487 0.056 0.000 0.983 183 N HN 0.281 nan 8.380 nan 0.000 0.429 184 V N 1.518 121.414 119.914 -0.029 0.000 2.283 184 V HA -0.078 4.045 4.120 0.005 0.000 0.243 184 V C 2.280 178.341 176.094 -0.056 0.000 1.039 184 V CA 0.977 63.258 62.300 -0.031 0.000 1.016 184 V CB -0.315 31.393 31.823 -0.192 0.000 0.650 184 V HN 0.182 nan 8.190 nan 0.000 0.449 185 I N 0.094 120.566 120.570 -0.164 0.000 2.335 185 I HA -0.272 3.901 4.170 0.005 0.000 0.251 185 I C 2.675 178.694 176.117 -0.164 0.000 1.129 185 I CA 1.626 62.831 61.300 -0.159 0.000 1.402 185 I CB -0.381 37.464 38.000 -0.258 0.000 1.069 185 I HN 0.256 nan 8.210 nan 0.000 0.424 186 R N 0.769 121.133 120.500 -0.226 0.000 2.193 186 R HA -0.181 4.162 4.340 0.005 0.000 0.229 186 R C 2.188 178.442 176.300 -0.077 0.000 1.110 186 R CA 1.050 57.030 56.100 -0.200 0.000 0.988 186 R CB 0.044 30.225 30.300 -0.197 0.000 0.871 186 R HN 0.347 nan 8.270 nan 0.000 0.458 187 Q N -0.156 119.635 119.800 -0.014 0.000 2.167 187 Q HA 0.083 4.426 4.340 0.005 0.000 0.202 187 Q C 0.883 176.902 176.000 0.031 0.000 0.970 187 Q CA 1.277 57.104 55.803 0.040 0.000 0.855 187 Q CB 0.078 28.906 28.738 0.149 0.000 0.911 187 Q HN 0.518 nan 8.270 nan 0.000 0.438 188 G N 0.403 109.216 108.800 0.021 0.000 2.515 188 G HA2 -0.130 3.833 3.960 0.005 0.000 0.686 188 G HA3 -0.130 3.833 3.960 0.005 0.000 0.686 188 G C -1.072 173.859 174.900 0.051 0.000 1.274 188 G CA -0.951 44.161 45.100 0.020 0.000 0.874 188 G HN 0.014 nan 8.290 nan 0.000 0.631 189 R N 0.163 120.684 120.500 0.036 0.000 2.585 189 R HA 0.397 4.740 4.340 0.005 0.000 0.275 189 R C 1.640 177.959 176.300 0.032 0.000 1.018 189 R CA 1.425 57.545 56.100 0.034 0.000 1.072 189 R CB 0.257 30.561 30.300 0.006 0.000 0.953 189 R HN 2.437 nan 8.270 nan 0.000 0.419 190 G N 0.874 109.679 108.800 0.008 0.000 2.148 190 G HA2 -0.256 3.707 3.960 0.005 0.000 0.254 190 G HA3 -0.256 3.707 3.960 0.005 0.000 0.254 190 G C -0.210 174.736 174.900 0.078 0.000 0.981 190 G CA 0.198 45.288 45.100 -0.016 0.000 0.670 190 G HN 0.438 nan 8.290 nan 0.000 0.528 191 V N 1.919 121.946 119.914 0.188 0.000 2.638 191 V HA 0.601 4.723 4.120 0.005 0.000 0.306 191 V C -1.711 174.462 176.094 0.131 0.000 1.052 191 V CA -1.412 60.990 62.300 0.171 0.000 0.885 191 V CB 2.557 34.474 31.823 0.157 0.000 0.999 191 V HN 0.164 nan 8.190 nan 0.000 0.424 192 P HA 0.191 nan 4.420 nan 0.000 0.274 192 P C 0.480 177.799 177.300 0.032 0.000 1.256 192 P CA -0.180 62.872 63.100 -0.079 0.000 0.795 192 P CB 1.212 32.663 31.700 -0.415 0.000 1.038 193 A N 1.014 123.833 122.820 -0.002 0.000 2.121 193 A HA -0.003 4.320 4.320 0.005 0.000 0.218 193 A C 1.152 178.603 177.584 -0.221 0.000 1.154 193 A CA 0.738 52.764 52.037 -0.019 0.000 0.679 193 A CB -0.768 18.273 19.000 0.068 0.000 0.795 193 A HN 0.430 nan 8.150 nan 0.000 0.458 194 V N 1.089 120.781 119.914 -0.369 0.000 2.498 194 V HA 0.369 4.492 4.120 0.005 0.000 0.279 194 V C -2.685 173.121 176.094 -0.481 0.000 1.048 194 V CA -2.514 59.281 62.300 -0.842 0.000 0.967 194 V CB 1.297 32.745 31.823 -0.626 0.000 0.988 194 V HN 0.154 nan 8.190 nan 0.000 0.473 195 P HA 0.326 nan 4.420 nan 0.000 0.268 195 P C -1.022 176.144 177.300 -0.223 0.000 1.205 195 P CA 0.285 63.215 63.100 -0.283 0.000 0.771 195 P CB 0.451 31.956 31.700 -0.325 0.000 0.858 196 L N 1.907 123.078 121.223 -0.086 0.000 2.415 196 L HA 0.610 4.953 4.340 0.005 0.000 0.256 196 L C -0.865 175.946 176.870 -0.098 0.000 1.010 196 L CA -1.178 53.571 54.840 -0.151 0.000 0.826 196 L CB 2.390 44.330 42.059 -0.198 0.000 1.405 196 L HN -0.032 nan 8.230 nan 0.000 0.410 197 V N 2.822 122.671 119.914 -0.108 0.000 2.409 197 V HA 0.412 4.534 4.120 0.005 0.000 0.290 197 V C -0.305 175.801 176.094 0.021 0.000 1.017 197 V CA -0.369 61.892 62.300 -0.066 0.000 0.841 197 V CB 1.687 33.440 31.823 -0.117 0.000 1.003 197 V HN 0.445 nan 8.190 nan 0.000 0.426 198 L N 6.168 127.471 121.223 0.133 0.000 2.275 198 L HA 0.632 4.975 4.340 0.005 0.000 0.288 198 L C -0.581 176.479 176.870 0.317 0.000 1.046 198 L CA -0.334 54.632 54.840 0.210 0.000 0.805 198 L CB 1.416 43.613 42.059 0.230 0.000 1.193 198 L HN 0.478 nan 8.230 nan 0.000 0.426 199 I N 2.340 123.055 120.570 0.241 0.000 2.447 199 I HA 0.408 4.581 4.170 0.005 0.000 0.287 199 I C 0.400 176.562 176.117 0.074 0.000 1.023 199 I CA -0.412 60.980 61.300 0.153 0.000 1.083 199 I CB 2.002 40.084 38.000 0.136 0.000 1.245 199 I HN 0.613 nan 8.210 nan 0.000 0.434 200 G N 7.313 115.977 108.800 -0.227 0.000 2.343 200 G HA2 0.730 4.692 3.960 0.005 0.000 0.319 200 G HA3 0.730 4.692 3.960 0.005 0.000 0.319 200 G C -0.537 174.285 174.900 -0.130 0.000 1.126 200 G CA -0.436 44.509 45.100 -0.258 0.000 0.889 200 G HN 0.673 nan 8.290 nan 0.000 0.457 201 I N -0.299 120.274 120.570 0.005 0.000 3.067 201 I HA 0.982 5.154 4.170 0.005 0.000 0.312 201 I C -0.179 175.963 176.117 0.040 0.000 1.073 201 I CA -1.465 59.859 61.300 0.040 0.000 1.016 201 I CB 2.559 40.636 38.000 0.127 0.000 1.227 201 I HN 0.644 nan 8.210 nan 0.000 0.456 202 A N 2.955 125.779 122.820 0.007 0.000 2.594 202 A HA 0.905 5.228 4.320 0.005 0.000 0.291 202 A C -2.957 174.579 177.584 -0.080 0.000 1.105 202 A CA -1.582 50.428 52.037 -0.045 0.000 0.694 202 A CB 1.249 20.226 19.000 -0.038 0.000 1.291 202 A HN 0.579 nan 8.150 nan 0.000 0.410 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.003 63.100 -0.161 0.000 0.800 203 P CB 0.000 31.546 31.700 -0.256 0.000 0.726