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 1pvh_1_A DATA FIRST_RESID 101 DATA SEQUENCE GLPPEKPKNL ScIVNEGKKM RcEWDGGRET HLETNFTLKS EWATHKFADc DATA SEQUENCE KAKRDTPTSc TVDYSTVYFV NIEVWVEAEN ALGKVTSDHI NFDPVYKVKP DATA SEQUENCE NPPHNLSVIN SEELSSILKL TWTNPSIKSV IILKYNIQYR TKDASTWSQI DATA SEQUENCE PPEDTASTRS SFTVQDLKPF TEYVFRIRCM KEDGKGYWSD WSEEASGITY DATA SEQUENCE E 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 101 G C 0.000 174.958 174.900 0.096 0.000 0.946 101 G CA 0.000 45.174 45.100 0.123 0.000 0.502 102 L N 0.928 122.203 121.223 0.087 0.000 2.359 102 L HA 0.661 5.000 4.340 -0.001 0.000 0.256 102 L C -2.159 174.725 176.870 0.024 0.000 1.026 102 L CA -2.311 52.559 54.840 0.050 0.000 0.828 102 L CB 3.510 45.599 42.059 0.051 0.000 1.406 102 L HN 0.377 nan 8.230 nan 0.000 0.413 103 P HA 0.210 nan 4.420 nan 0.000 0.277 103 P C -2.741 174.565 177.300 0.009 0.000 1.240 103 P CA -1.637 61.468 63.100 0.009 0.000 0.798 103 P CB 0.244 31.951 31.700 0.011 0.000 0.979 104 P HA 0.116 nan 4.420 nan 0.000 0.268 104 P C -0.109 177.220 177.300 0.048 0.000 1.205 104 P CA 0.346 63.456 63.100 0.017 0.000 0.771 104 P CB 0.828 32.516 31.700 -0.021 0.000 0.858 105 E N 1.944 122.192 120.200 0.079 0.000 2.318 105 E HA 0.146 4.495 4.350 -0.001 0.000 0.265 105 E C -0.083 176.587 176.600 0.116 0.000 1.069 105 E CA -0.863 55.587 56.400 0.085 0.000 0.893 105 E CB 0.717 30.467 29.700 0.084 0.000 1.076 105 E HN 0.248 nan 8.360 nan 0.000 0.414 106 K N 3.329 123.787 120.400 0.096 0.000 2.412 106 K HA 0.123 4.442 4.320 -0.001 0.000 0.284 106 K C -2.309 174.370 176.600 0.133 0.000 1.046 106 K CA -1.464 54.885 56.287 0.104 0.000 0.999 106 K CB 0.518 33.063 32.500 0.074 0.000 0.941 106 K HN 0.271 nan 8.250 nan 0.000 0.474 107 P HA 0.009 nan 4.420 nan 0.000 0.272 107 P C -1.218 176.170 177.300 0.146 0.000 1.223 107 P CA -0.019 63.189 63.100 0.180 0.000 0.784 107 P CB 0.627 32.392 31.700 0.109 0.000 0.923 108 K N 0.309 120.807 120.400 0.164 0.000 2.522 108 K HA 0.515 4.834 4.320 -0.001 0.000 0.275 108 K C -0.698 175.989 176.600 0.145 0.000 1.006 108 K CA -0.969 55.399 56.287 0.135 0.000 0.890 108 K CB 0.941 33.499 32.500 0.097 0.000 1.475 108 K HN 0.147 nan 8.250 nan 0.000 0.441 109 N N -0.273 118.497 118.700 0.117 0.000 2.815 109 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 109 N C -0.866 174.724 175.510 0.133 0.000 1.114 109 N CA 0.446 53.556 53.050 0.100 0.000 0.717 109 N CB -1.249 37.279 38.487 0.069 0.000 1.074 109 N HN 0.639 nan 8.380 nan 0.000 0.555 110 L N 1.364 122.689 121.223 0.169 0.000 2.455 110 L HA 0.346 4.685 4.340 -0.001 0.000 0.272 110 L C 0.434 177.388 176.870 0.139 0.000 1.174 110 L CA 0.219 55.182 54.840 0.206 0.000 0.869 110 L CB 0.598 42.776 42.059 0.199 0.000 1.130 110 L HN 0.331 nan 8.230 nan 0.000 0.474 111 S N 3.720 119.496 115.700 0.126 0.000 2.533 111 S HA 0.709 5.179 4.470 -0.001 0.000 0.271 111 S C -0.864 173.761 174.600 0.042 0.000 1.143 111 S CA -0.990 57.243 58.200 0.055 0.000 0.891 111 S CB 0.762 63.995 63.200 0.055 0.000 1.105 111 S HN 0.722 nan 8.310 nan 0.000 0.468 112 c N 2.519 121.095 118.600 -0.040 0.000 2.529 112 c HA 0.869 5.438 4.570 -0.001 0.000 0.329 112 c C -0.103 173.979 174.090 -0.014 0.000 1.194 112 c CA -0.732 55.580 56.329 -0.027 0.000 1.779 112 c CB 0.738 43.248 42.510 -0.001 0.000 2.322 112 c HN 1.001 nan 8.230 nan 0.000 0.500 113 I N 0.936 121.478 120.570 -0.047 0.000 2.769 113 I HA 0.680 4.849 4.170 -0.001 0.000 0.298 113 I C -1.501 174.576 176.117 -0.067 0.000 1.128 113 I CA -0.427 60.814 61.300 -0.098 0.000 1.031 113 I CB 1.872 39.609 38.000 -0.439 0.000 1.235 113 I HN 0.423 nan 8.210 nan 0.000 0.423 114 V N 5.874 125.779 119.914 -0.014 0.000 2.340 114 V HA 0.348 4.467 4.120 -0.001 0.000 0.277 114 V C -0.413 175.675 176.094 -0.010 0.000 1.017 114 V CA -0.666 61.633 62.300 -0.002 0.000 0.820 114 V CB 0.938 32.807 31.823 0.078 0.000 1.028 114 V HN 0.721 nan 8.190 nan 0.000 0.436 115 N N 2.780 121.444 118.700 -0.059 0.000 2.492 115 N HA 0.123 4.862 4.740 -0.001 0.000 0.260 115 N C 0.229 175.733 175.510 -0.011 0.000 1.215 115 N CA -0.068 52.951 53.050 -0.052 0.000 0.923 115 N CB 0.735 39.177 38.487 -0.074 0.000 1.092 115 N HN 0.716 nan 8.380 nan 0.000 0.448 116 E N 0.887 121.091 120.200 0.007 0.000 2.529 116 E HA 0.002 4.351 4.350 -0.001 0.000 0.259 116 E C 0.970 177.579 176.600 0.015 0.000 0.966 116 E CA 0.774 57.193 56.400 0.033 0.000 0.937 116 E CB 0.080 29.797 29.700 0.028 0.000 0.923 116 E HN 0.794 nan 8.360 nan 0.000 0.468 117 G N 4.149 112.964 108.800 0.025 0.000 2.299 117 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.237 117 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.237 117 G C 0.198 175.082 174.900 -0.025 0.000 1.027 117 G CA 0.470 45.571 45.100 0.002 0.000 0.619 117 G HN 0.531 nan 8.290 nan 0.000 0.513 118 K N 0.690 121.066 120.400 -0.039 0.000 2.109 118 K HA 0.549 4.869 4.320 -0.001 0.000 0.243 118 K C 0.317 176.859 176.600 -0.096 0.000 1.006 118 K CA -0.651 55.597 56.287 -0.065 0.000 0.917 118 K CB 0.977 33.437 32.500 -0.067 0.000 1.081 118 K HN 0.162 nan 8.250 nan 0.000 0.468 119 K N 1.024 121.349 120.400 -0.124 0.000 2.154 119 K HA 0.157 4.477 4.320 -0.001 0.000 0.264 119 K C 0.334 176.820 176.600 -0.189 0.000 1.008 119 K CA -0.333 55.841 56.287 -0.189 0.000 0.937 119 K CB 0.754 33.124 32.500 -0.218 0.000 1.002 119 K HN 0.453 nan 8.250 nan 0.000 0.469 120 M N 1.990 121.445 119.600 -0.242 0.000 2.252 120 M HA -0.015 4.465 4.480 -0.001 0.000 0.321 120 M C -0.049 176.162 176.300 -0.148 0.000 1.070 120 M CA 0.884 56.083 55.300 -0.168 0.000 1.143 120 M CB 0.449 32.956 32.600 -0.155 0.000 1.498 120 M HN 0.481 nan 8.290 nan 0.000 0.445 121 R N 3.525 123.974 120.500 -0.086 0.000 2.538 121 R HA 0.514 4.854 4.340 -0.001 0.000 0.292 121 R C -2.141 174.151 176.300 -0.013 0.000 1.008 121 R CA -0.617 55.444 56.100 -0.064 0.000 0.896 121 R CB 1.393 31.638 30.300 -0.092 0.000 1.187 121 R HN 0.882 nan 8.270 nan 0.000 0.440 122 c N 2.159 120.796 118.600 0.061 0.000 2.529 122 c HA 0.634 5.203 4.570 -0.001 0.000 0.329 122 c C -0.217 173.979 174.090 0.177 0.000 1.194 122 c CA -0.639 55.774 56.329 0.140 0.000 1.779 122 c CB 1.568 44.208 42.510 0.216 0.000 2.322 122 c HN 0.878 nan 8.230 nan 0.000 0.500 123 E N 0.542 120.822 120.200 0.134 0.000 2.367 123 E HA 0.704 5.054 4.350 -0.001 0.000 0.273 123 E C -1.854 174.794 176.600 0.080 0.000 0.903 123 E CA -0.464 55.860 56.400 -0.127 0.000 0.764 123 E CB 2.032 31.606 29.700 -0.210 0.000 1.252 123 E HN 0.840 nan 8.360 nan 0.000 0.446 124 W N 1.382 122.610 121.300 -0.120 0.000 3.066 124 W HA 0.499 5.159 4.660 -0.001 0.000 0.330 124 W C -1.707 174.719 176.519 -0.156 0.000 1.253 124 W CA -0.799 56.476 57.345 -0.116 0.000 1.187 124 W CB 0.413 29.802 29.460 -0.118 0.000 1.434 124 W HN 0.138 nan 8.180 nan 0.000 0.572 125 D N 1.247 121.665 120.400 0.030 0.000 2.313 125 D HA 0.257 4.896 4.640 -0.001 0.000 0.239 125 D C 1.200 177.549 176.300 0.081 0.000 1.142 125 D CA 0.216 54.199 54.000 -0.029 0.000 0.847 125 D CB 1.751 42.560 40.800 0.015 0.000 1.082 125 D HN 0.787 nan 8.370 nan 0.000 0.480 126 G N 2.084 110.873 108.800 -0.017 0.000 2.418 126 G HA2 0.182 4.141 3.960 -0.001 0.000 0.217 126 G HA3 0.182 4.141 3.960 -0.001 0.000 0.217 126 G C 0.855 175.888 174.900 0.221 0.000 1.158 126 G CA 0.769 45.937 45.100 0.112 0.000 0.771 126 G HN 0.851 nan 8.290 nan 0.000 0.545 127 G N -0.834 108.043 108.800 0.128 0.000 2.362 127 G HA2 0.244 4.203 3.960 -0.001 0.000 0.517 127 G HA3 0.244 4.203 3.960 -0.001 0.000 0.517 127 G C -0.494 174.449 174.900 0.071 0.000 1.256 127 G CA -0.264 44.901 45.100 0.108 0.000 1.027 127 G HN 0.958 nan 8.290 nan 0.000 0.491 128 R N 0.176 120.705 120.500 0.048 0.000 2.442 128 R HA 0.577 4.917 4.340 -0.001 0.000 0.291 128 R C 0.213 176.493 176.300 -0.033 0.000 1.069 128 R CA -0.078 56.027 56.100 0.008 0.000 1.022 128 R CB 0.649 30.952 30.300 0.006 0.000 0.976 128 R HN 0.714 nan 8.270 nan 0.000 0.443 129 E N 1.866 122.015 120.200 -0.086 0.000 2.652 129 E HA -0.087 4.263 4.350 -0.001 0.000 0.255 129 E C -0.212 176.171 176.600 -0.361 0.000 0.952 129 E CA 0.858 57.141 56.400 -0.194 0.000 0.947 129 E CB 0.528 30.081 29.700 -0.245 0.000 0.912 129 E HN 0.680 nan 8.360 nan 0.000 0.489 130 T N 4.769 119.180 114.554 -0.238 0.000 3.054 130 T HA -0.048 4.302 4.350 -0.001 0.000 0.259 130 T C 0.027 174.632 174.700 -0.159 0.000 1.092 130 T CA 0.753 62.746 62.100 -0.178 0.000 1.121 130 T CB -0.180 68.654 68.868 -0.057 0.000 0.912 130 T HN 0.617 nan 8.240 nan 0.000 0.489 131 H N -0.900 118.185 119.070 0.025 0.000 3.641 131 H HA -0.118 4.437 4.556 -0.001 0.000 0.193 131 H C 0.123 175.458 175.328 0.011 0.000 1.013 131 H CA 0.766 56.824 56.048 0.018 0.000 1.212 131 H CB -1.871 27.900 29.762 0.015 0.000 1.089 131 H HN 0.346 nan 8.280 nan 0.000 0.339 132 L N 0.483 121.751 121.223 0.075 0.000 2.298 132 L HA 0.433 4.772 4.340 -0.001 0.000 0.268 132 L C 0.905 177.781 176.870 0.011 0.000 1.010 132 L CA -0.975 53.890 54.840 0.041 0.000 0.812 132 L CB 1.386 43.459 42.059 0.023 0.000 1.331 132 L HN -0.120 nan 8.230 nan 0.000 0.450 133 E N 0.962 121.162 120.200 0.001 0.000 2.104 133 E HA 0.163 4.512 4.350 -0.001 0.000 0.278 133 E C -1.236 175.333 176.600 -0.052 0.000 1.127 133 E CA 0.017 56.409 56.400 -0.013 0.000 0.897 133 E CB 0.484 30.180 29.700 -0.007 0.000 1.043 133 E HN 0.401 nan 8.360 nan 0.000 0.410 134 T N 5.208 119.712 114.554 -0.083 0.000 2.779 134 T HA 0.399 4.748 4.350 -0.001 0.000 0.280 134 T C -0.327 174.197 174.700 -0.293 0.000 0.987 134 T CA -0.898 61.080 62.100 -0.205 0.000 0.966 134 T CB 0.616 69.324 68.868 -0.266 0.000 0.933 134 T HN 0.323 nan 8.240 nan 0.000 0.442 135 N N 2.123 120.636 118.700 -0.311 0.000 2.430 135 N HA 0.452 5.192 4.740 -0.001 0.000 0.292 135 N C -1.295 173.983 175.510 -0.387 0.000 1.051 135 N CA -0.306 52.601 53.050 -0.238 0.000 0.917 135 N CB 1.234 39.658 38.487 -0.104 0.000 1.164 135 N HN 0.374 nan 8.380 nan 0.000 0.484 136 F N 0.370 120.365 119.950 0.075 0.000 2.458 136 F HA 0.348 4.874 4.527 -0.001 0.000 0.336 136 F C 0.505 176.291 175.800 -0.025 0.000 1.114 136 F CA -0.407 57.623 58.000 0.049 0.000 0.987 136 F CB 1.834 41.000 39.000 0.277 0.000 1.130 136 F HN 0.112 nan 8.300 nan 0.000 0.458 137 T N 4.626 119.203 114.554 0.038 0.000 2.881 137 T HA 0.364 4.713 4.350 -0.001 0.000 0.291 137 T C -1.120 173.429 174.700 -0.252 0.000 0.990 137 T CA -0.463 61.592 62.100 -0.076 0.000 0.976 137 T CB 1.286 70.108 68.868 -0.076 0.000 0.970 137 T HN 0.370 nan 8.240 nan 0.000 0.438 138 L N 4.720 125.789 121.223 -0.257 0.000 2.283 138 L HA 0.452 4.791 4.340 -0.001 0.000 0.287 138 L C -0.263 176.379 176.870 -0.379 0.000 1.073 138 L CA -0.002 54.632 54.840 -0.344 0.000 0.822 138 L CB -0.032 41.920 42.059 -0.178 0.000 1.186 138 L HN 0.319 nan 8.230 nan 0.000 0.436 139 K N 3.576 123.569 120.400 -0.678 0.000 2.138 139 K HA 0.659 4.978 4.320 -0.001 0.000 0.263 139 K C -0.595 175.543 176.600 -0.769 0.000 0.965 139 K CA -0.372 55.373 56.287 -0.902 0.000 0.868 139 K CB 1.696 33.118 32.500 -1.797 0.000 1.083 139 K HN 0.725 nan 8.250 nan 0.000 0.443 140 S N 0.503 115.926 115.700 -0.463 0.000 2.536 140 S HA 0.592 5.062 4.470 -0.001 0.000 0.271 140 S C -1.146 173.407 174.600 -0.078 0.000 1.134 140 S CA -0.963 57.107 58.200 -0.217 0.000 0.897 140 S CB 2.268 65.441 63.200 -0.045 0.000 1.094 140 S HN 0.604 nan 8.310 nan 0.000 0.473 141 E N 1.582 121.816 120.200 0.056 0.000 2.378 141 E HA 0.345 4.694 4.350 -0.001 0.000 0.283 141 E C -1.593 175.183 176.600 0.294 0.000 0.979 141 E CA -0.942 55.546 56.400 0.146 0.000 0.795 141 E CB 0.625 30.371 29.700 0.075 0.000 1.221 141 E HN 0.552 nan 8.360 nan 0.000 0.428 142 W N 1.262 122.672 121.300 0.183 0.000 1.966 142 W HA 0.465 5.124 4.660 -0.001 0.000 0.367 142 W C 1.471 178.029 176.519 0.067 0.000 1.451 142 W CA -0.065 57.361 57.345 0.136 0.000 1.538 142 W CB 0.474 30.025 29.460 0.152 0.000 1.251 142 W HN 0.852 nan 8.180 nan 0.000 0.671 143 A N -0.034 122.954 122.820 0.281 0.000 2.168 143 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 143 A C 1.439 179.108 177.584 0.142 0.000 1.152 143 A CA 1.874 54.006 52.037 0.159 0.000 0.716 143 A CB -0.780 18.275 19.000 0.092 0.000 0.794 143 A HN 0.541 nan 8.150 nan 0.000 0.465 144 T N -4.801 109.872 114.554 0.200 0.000 3.091 144 T HA 0.371 4.720 4.350 -0.001 0.000 0.277 144 T C -0.041 174.772 174.700 0.188 0.000 0.996 144 T CA 0.250 62.444 62.100 0.157 0.000 0.897 144 T CB -0.254 68.697 68.868 0.138 0.000 1.109 144 T HN 0.481 nan 8.240 nan 0.000 0.534 145 H N 0.341 119.424 119.070 0.023 0.000 3.087 145 H HA 0.499 5.054 4.556 -0.001 0.000 0.348 145 H C -1.397 173.697 175.328 -0.390 0.000 1.092 145 H CA -0.620 55.293 56.048 -0.225 0.000 1.285 145 H CB 1.386 30.924 29.762 -0.373 0.000 1.875 145 H HN -0.110 nan 8.280 nan 0.000 0.512 146 K N 4.777 124.632 120.400 -0.908 0.000 2.258 146 K HA 0.219 4.538 4.320 -0.001 0.000 0.284 146 K C -0.866 175.119 176.600 -1.025 0.000 1.051 146 K CA -0.192 55.697 56.287 -0.663 0.000 0.923 146 K CB 0.145 32.408 32.500 -0.394 0.000 1.046 146 K HN 0.375 nan 8.250 nan 0.000 0.474 147 F N 0.808 120.408 119.950 -0.584 0.000 2.375 147 F HA 0.361 4.887 4.527 -0.001 0.000 0.317 147 F C 0.952 176.560 175.800 -0.321 0.000 1.124 147 F CA -0.544 57.131 58.000 -0.542 0.000 1.050 147 F CB 0.614 39.111 39.000 -0.839 0.000 1.314 147 F HN 0.516 nan 8.300 nan 0.000 0.511 148 A N 1.319 124.169 122.820 0.050 0.000 2.488 148 A HA 0.174 4.494 4.320 -0.001 0.000 0.249 148 A C -0.341 177.252 177.584 0.015 0.000 1.083 148 A CA -0.618 51.433 52.037 0.023 0.000 0.768 148 A CB -0.368 18.675 19.000 0.072 0.000 1.017 148 A HN 0.624 nan 8.150 nan 0.000 0.496 149 D N 0.157 120.531 120.400 -0.044 0.000 2.400 149 D HA 0.213 4.852 4.640 -0.001 0.000 0.238 149 D C -0.303 175.976 176.300 -0.035 0.000 1.157 149 D CA 0.373 54.327 54.000 -0.076 0.000 0.889 149 D CB 0.850 41.596 40.800 -0.091 0.000 1.199 149 D HN 0.487 nan 8.370 nan 0.000 0.436 150 c N 2.478 121.048 118.600 -0.051 0.000 2.322 150 c HA 0.370 4.940 4.570 -0.001 0.000 0.324 150 c C -0.213 173.879 174.090 0.002 0.000 1.249 150 c CA -0.790 55.530 56.329 -0.014 0.000 1.453 150 c CB -0.320 42.183 42.510 -0.012 0.000 2.145 150 c HN 0.470 nan 8.230 nan 0.000 0.466 151 K N 4.754 125.170 120.400 0.027 0.000 2.240 151 K HA 0.644 4.963 4.320 -0.001 0.000 0.271 151 K C 0.135 176.800 176.600 0.109 0.000 1.018 151 K CA -0.212 56.110 56.287 0.059 0.000 0.874 151 K CB 1.136 33.657 32.500 0.036 0.000 1.098 151 K HN 0.853 nan 8.250 nan 0.000 0.458 152 A N 4.379 127.320 122.820 0.200 0.000 2.520 152 A HA 0.108 4.427 4.320 -0.001 0.000 0.245 152 A C -0.309 177.367 177.584 0.154 0.000 1.072 152 A CA -0.066 52.113 52.037 0.237 0.000 0.761 152 A CB 0.100 19.360 19.000 0.433 0.000 1.004 152 A HN 0.756 nan 8.150 nan 0.000 0.499 153 K N 0.998 121.454 120.400 0.094 0.000 2.187 153 K HA 0.251 4.570 4.320 -0.001 0.000 0.247 153 K C 1.214 177.853 176.600 0.066 0.000 1.019 153 K CA 0.169 56.492 56.287 0.060 0.000 0.893 153 K CB 0.269 32.786 32.500 0.027 0.000 1.025 153 K HN 0.656 nan 8.250 nan 0.000 0.500 154 R N 0.589 121.118 120.500 0.048 0.000 2.073 154 R HA -0.035 4.305 4.340 -0.001 0.000 0.229 154 R C 1.260 177.577 176.300 0.027 0.000 1.120 154 R CA 1.273 57.402 56.100 0.047 0.000 0.967 154 R CB -0.373 29.948 30.300 0.034 0.000 0.862 154 R HN 0.598 nan 8.270 nan 0.000 0.436 155 D N 0.421 120.828 120.400 0.012 0.000 2.116 155 D HA -0.109 4.530 4.640 -0.001 0.000 0.193 155 D C 0.469 176.755 176.300 -0.023 0.000 0.998 155 D CA 1.956 55.952 54.000 -0.006 0.000 0.836 155 D CB -0.227 40.566 40.800 -0.011 0.000 0.951 155 D HN 0.387 nan 8.370 nan 0.000 0.449 156 T N -1.688 112.849 114.554 -0.027 0.000 3.331 156 T HA 0.299 4.648 4.350 -0.001 0.000 0.381 156 T C -2.017 172.645 174.700 -0.063 0.000 1.656 156 T CA -1.488 60.570 62.100 -0.071 0.000 1.453 156 T CB 1.998 70.814 68.868 -0.086 0.000 1.066 156 T HN -0.097 nan 8.240 nan 0.000 0.655 157 P HA -0.070 nan 4.420 nan 0.000 0.220 157 P C 1.022 178.275 177.300 -0.077 0.000 1.148 157 P CA 1.070 64.208 63.100 0.062 0.000 0.803 157 P CB -0.071 31.701 31.700 0.121 0.000 0.782 158 T N -3.705 110.550 114.554 -0.499 0.000 3.269 158 T HA 0.368 4.718 4.350 -0.001 0.000 0.269 158 T C 0.222 173.687 174.700 -2.058 0.000 0.993 158 T CA -0.479 60.788 62.100 -1.388 0.000 0.909 158 T CB -0.634 67.544 68.868 -1.149 0.000 1.115 158 T HN 0.147 nan 8.240 nan 0.000 0.543 159 S N -0.340 114.660 115.700 -1.166 0.000 2.537 159 S HA 0.692 5.161 4.470 -0.001 0.000 0.270 159 S C -1.389 173.159 174.600 -0.086 0.000 1.142 159 S CA -0.717 57.076 58.200 -0.679 0.000 0.870 159 S CB 1.795 64.754 63.200 -0.401 0.000 1.112 159 S HN 0.438 nan 8.310 nan 0.000 0.466 160 c N 2.379 121.058 118.600 0.132 0.000 2.782 160 c HA 0.798 5.367 4.570 -0.001 0.000 0.328 160 c C -0.668 173.445 174.090 0.039 0.000 1.145 160 c CA -0.074 56.340 56.329 0.142 0.000 1.358 160 c CB 1.244 43.898 42.510 0.240 0.000 1.841 160 c HN 0.984 nan 8.230 nan 0.000 0.477 161 T N 4.540 119.082 114.554 -0.020 0.000 2.788 161 T HA 0.430 4.780 4.350 -0.001 0.000 0.296 161 T C 0.315 174.943 174.700 -0.119 0.000 1.009 161 T CA -0.317 61.734 62.100 -0.081 0.000 0.949 161 T CB 0.767 69.585 68.868 -0.084 0.000 0.946 161 T HN 0.938 nan 8.240 nan 0.000 0.453 162 V N 1.573 121.358 119.914 -0.214 0.000 3.432 162 V HA 0.207 4.326 4.120 -0.001 0.000 0.304 162 V C 1.220 177.146 176.094 -0.281 0.000 1.107 162 V CA 0.145 62.263 62.300 -0.304 0.000 1.153 162 V CB 0.635 32.026 31.823 -0.720 0.000 1.072 162 V HN 0.915 nan 8.190 nan 0.000 0.485 163 D N -0.148 120.146 120.400 -0.176 0.000 2.379 163 D HA 0.040 4.679 4.640 -0.001 0.000 0.208 163 D C 0.405 176.681 176.300 -0.041 0.000 1.065 163 D CA -0.099 53.854 54.000 -0.077 0.000 0.848 163 D CB 0.003 40.809 40.800 0.011 0.000 0.949 163 D HN 0.813 nan 8.370 nan 0.000 0.509 164 Y N 1.381 121.607 120.300 -0.124 0.000 2.354 164 Y HA 0.532 5.082 4.550 -0.001 0.000 0.322 164 Y C 0.586 176.382 175.900 -0.174 0.000 1.253 164 Y CA -1.669 56.344 58.100 -0.144 0.000 1.272 164 Y CB 0.492 38.802 38.460 -0.249 0.000 1.255 164 Y HN -0.145 nan 8.280 nan 0.000 0.500 165 S N 0.090 115.794 115.700 0.006 0.000 2.601 165 S HA 0.315 4.785 4.470 -0.001 0.000 0.271 165 S C -0.203 174.352 174.600 -0.076 0.000 1.305 165 S CA -0.875 57.279 58.200 -0.076 0.000 1.022 165 S CB 0.694 63.875 63.200 -0.031 0.000 0.940 165 S HN 0.720 nan 8.310 nan 0.000 0.525 166 T N 2.309 116.759 114.554 -0.175 0.000 2.853 166 T HA 0.338 4.687 4.350 -0.001 0.000 0.298 166 T C -0.257 174.272 174.700 -0.286 0.000 0.978 166 T CA -0.349 61.598 62.100 -0.255 0.000 1.152 166 T CB 0.106 68.737 68.868 -0.396 0.000 0.914 166 T HN 0.537 nan 8.240 nan 0.000 0.539 167 V N 5.045 124.865 119.914 -0.156 0.000 2.350 167 V HA 0.316 4.436 4.120 -0.001 0.000 0.285 167 V C -0.652 175.343 176.094 -0.165 0.000 1.014 167 V CA -1.097 61.167 62.300 -0.061 0.000 0.831 167 V CB 0.375 32.392 31.823 0.323 0.000 1.000 167 V HN 0.723 nan 8.190 nan 0.000 0.433 168 Y N 4.240 124.468 120.300 -0.120 0.000 2.326 168 Y HA 0.526 5.075 4.550 -0.001 0.000 0.333 168 Y C 0.776 176.456 175.900 -0.366 0.000 1.240 168 Y CA -0.851 56.981 58.100 -0.446 0.000 1.365 168 Y CB 0.268 38.180 38.460 -0.913 0.000 1.289 168 Y HN 0.626 nan 8.280 nan 0.000 0.548 169 F N -1.426 118.602 119.950 0.129 0.000 2.884 169 F HA -0.191 4.335 4.527 -0.001 0.000 0.294 169 F C -0.768 175.003 175.800 -0.049 0.000 0.723 169 F CA -0.381 57.633 58.000 0.024 0.000 1.294 169 F CB -2.176 36.831 39.000 0.012 0.000 1.551 169 F HN 0.116 nan 8.300 nan 0.000 0.363 170 V N 0.440 120.373 119.914 0.031 0.000 2.447 170 V HA 0.375 4.494 4.120 -0.001 0.000 0.292 170 V C 0.284 176.325 176.094 -0.090 0.000 1.021 170 V CA -1.255 60.938 62.300 -0.177 0.000 0.850 170 V CB 1.839 33.319 31.823 -0.571 0.000 1.005 170 V HN 0.136 nan 8.190 nan 0.000 0.426 171 N N 3.721 122.394 118.700 -0.043 0.000 2.407 171 N HA 0.255 4.995 4.740 -0.001 0.000 0.250 171 N C -0.579 174.960 175.510 0.048 0.000 1.236 171 N CA 0.177 53.230 53.050 0.005 0.000 0.879 171 N CB 0.553 39.062 38.487 0.038 0.000 1.088 171 N HN 0.527 nan 8.380 nan 0.000 0.450 172 I N 1.387 121.915 120.570 -0.071 0.000 2.466 172 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 172 I C -0.506 175.507 176.117 -0.174 0.000 1.026 172 I CA -0.826 60.480 61.300 0.011 0.000 1.078 172 I CB 1.573 39.537 38.000 -0.059 0.000 1.249 172 I HN 0.584 nan 8.210 nan 0.000 0.429 173 E N 6.086 126.309 120.200 0.038 0.000 2.249 173 E HA 0.631 4.980 4.350 -0.001 0.000 0.280 173 E C -1.584 175.082 176.600 0.110 0.000 1.016 173 E CA -0.445 56.012 56.400 0.096 0.000 0.830 173 E CB 1.386 31.214 29.700 0.214 0.000 1.081 173 E HN 0.418 nan 8.360 nan 0.000 0.395 174 V N 4.781 124.793 119.914 0.162 0.000 2.876 174 V HA 0.696 4.816 4.120 -0.001 0.000 0.312 174 V C -1.105 175.128 176.094 0.232 0.000 1.085 174 V CA -0.701 61.669 62.300 0.116 0.000 0.945 174 V CB 1.268 33.199 31.823 0.180 0.000 1.017 174 V HN 0.894 nan 8.190 nan 0.000 0.428 175 W N 2.314 123.528 121.300 -0.144 0.000 3.057 175 W HA 0.805 5.465 4.660 -0.001 0.000 0.328 175 W C -2.463 173.946 176.519 -0.182 0.000 1.232 175 W CA -1.014 56.244 57.345 -0.146 0.000 1.187 175 W CB 0.893 30.204 29.460 -0.248 0.000 1.417 175 W HN 0.373 nan 8.180 nan 0.000 0.569 176 V N 1.794 121.703 119.914 -0.009 0.000 2.555 176 V HA 0.466 4.585 4.120 -0.001 0.000 0.302 176 V C -0.600 175.490 176.094 -0.007 0.000 1.038 176 V CA -0.847 61.285 62.300 -0.279 0.000 0.887 176 V CB 1.468 32.858 31.823 -0.720 0.000 0.991 176 V HN 0.623 nan 8.190 nan 0.000 0.434 177 E N 2.109 122.281 120.200 -0.047 0.000 2.158 177 E HA 0.727 5.077 4.350 -0.001 0.000 0.271 177 E C -0.637 175.994 176.600 0.052 0.000 0.911 177 E CA -0.493 55.949 56.400 0.070 0.000 0.767 177 E CB 1.913 31.658 29.700 0.075 0.000 1.120 177 E HN 0.899 nan 8.360 nan 0.000 0.405 178 A N 4.031 126.882 122.820 0.052 0.000 2.337 178 A HA 0.616 4.935 4.320 -0.001 0.000 0.329 178 A C -0.772 176.737 177.584 -0.126 0.000 1.146 178 A CA -0.482 51.492 52.037 -0.105 0.000 0.800 178 A CB 1.314 20.338 19.000 0.041 0.000 1.220 178 A HN 0.694 nan 8.150 nan 0.000 0.472 179 E N 1.360 121.425 120.200 -0.225 0.000 2.363 179 E HA 0.482 4.831 4.350 -0.001 0.000 0.281 179 E C -1.779 174.739 176.600 -0.137 0.000 0.953 179 E CA -0.589 55.732 56.400 -0.132 0.000 0.778 179 E CB 1.521 31.171 29.700 -0.084 0.000 1.220 179 E HN 0.877 nan 8.360 nan 0.000 0.431 180 N N 1.578 120.228 118.700 -0.084 0.000 2.927 180 N HA 0.365 5.104 4.740 -0.001 0.000 0.248 180 N C 0.345 175.835 175.510 -0.034 0.000 1.443 180 N CA -0.082 52.929 53.050 -0.063 0.000 0.870 180 N CB 0.617 39.065 38.487 -0.065 0.000 1.444 180 N HN 0.413 nan 8.380 nan 0.000 0.519 181 A N 0.045 122.851 122.820 -0.022 0.000 2.038 181 A HA -0.195 4.125 4.320 -0.001 0.000 0.224 181 A C 1.542 179.122 177.584 -0.007 0.000 1.190 181 A CA 1.917 53.947 52.037 -0.011 0.000 0.668 181 A CB -1.098 17.900 19.000 -0.004 0.000 0.820 181 A HN 0.619 nan 8.150 nan 0.000 0.474 182 L N -2.436 118.784 121.223 -0.006 0.000 2.509 182 L HA 0.339 4.679 4.340 -0.001 0.000 0.222 182 L C 1.116 177.985 176.870 -0.002 0.000 1.123 182 L CA 0.309 55.149 54.840 0.000 0.000 0.856 182 L CB -0.164 41.900 42.059 0.007 0.000 0.985 182 L HN 0.542 nan 8.230 nan 0.000 0.456 183 G N -0.037 108.758 108.800 -0.009 0.000 2.387 183 G HA2 0.272 4.231 3.960 -0.001 0.000 0.294 183 G HA3 0.272 4.231 3.960 -0.001 0.000 0.294 183 G C -1.921 172.971 174.900 -0.013 0.000 1.509 183 G CA -0.611 44.485 45.100 -0.006 0.000 0.806 183 G HN -0.169 nan 8.290 nan 0.000 0.546 184 K N 0.505 120.903 120.400 -0.003 0.000 2.579 184 K HA 0.669 4.988 4.320 -0.001 0.000 0.250 184 K C -1.506 175.106 176.600 0.019 0.000 0.952 184 K CA -0.657 55.630 56.287 0.000 0.000 0.857 184 K CB 2.200 34.703 32.500 0.004 0.000 1.123 184 K HN 0.565 nan 8.250 nan 0.000 0.433 185 V N 2.669 122.601 119.914 0.030 0.000 3.102 185 V HA 0.646 4.765 4.120 -0.001 0.000 0.312 185 V C -0.997 175.149 176.094 0.087 0.000 1.135 185 V CA -0.285 62.045 62.300 0.050 0.000 1.022 185 V CB 2.397 34.250 31.823 0.049 0.000 1.056 185 V HN 0.965 nan 8.190 nan 0.000 0.436 186 T N 0.932 115.547 114.554 0.101 0.000 2.908 186 T HA 0.703 5.052 4.350 -0.001 0.000 0.290 186 T C -0.049 174.739 174.700 0.147 0.000 1.034 186 T CA 0.041 62.245 62.100 0.174 0.000 1.010 186 T CB 1.574 70.561 68.868 0.198 0.000 1.068 186 T HN 1.235 nan 8.240 nan 0.000 0.481 187 S N 1.495 117.316 115.700 0.202 0.000 2.655 187 S HA 0.400 4.869 4.470 -0.001 0.000 0.265 187 S C -0.269 174.446 174.600 0.191 0.000 1.240 187 S CA -0.699 57.600 58.200 0.165 0.000 0.986 187 S CB 0.045 63.332 63.200 0.145 0.000 0.985 187 S HN 0.754 nan 8.310 nan 0.000 0.562 188 D N 0.771 121.260 120.400 0.148 0.000 2.362 188 D HA 0.242 4.881 4.640 -0.001 0.000 0.242 188 D C 0.109 176.581 176.300 0.287 0.000 1.132 188 D CA 0.281 54.353 54.000 0.120 0.000 0.907 188 D CB 0.167 41.017 40.800 0.083 0.000 1.195 188 D HN 0.597 nan 8.370 nan 0.000 0.429 189 H N 0.064 119.163 119.070 0.049 0.000 2.505 189 H HA 0.497 5.053 4.556 -0.001 0.000 0.351 189 H C 0.145 175.569 175.328 0.161 0.000 1.151 189 H CA -0.825 55.304 56.048 0.135 0.000 1.339 189 H CB 1.452 31.232 29.762 0.029 0.000 1.483 189 H HN 0.293 nan 8.280 nan 0.000 0.558 190 I N -0.160 120.620 120.570 0.350 0.000 2.689 190 I HA 0.443 4.612 4.170 -0.001 0.000 0.299 190 I C -0.952 175.363 176.117 0.329 0.000 1.059 190 I CA -0.988 60.509 61.300 0.328 0.000 1.055 190 I CB 2.383 40.601 38.000 0.363 0.000 1.243 190 I HN 0.457 nan 8.210 nan 0.000 0.425 191 N N 5.194 124.078 118.700 0.307 0.000 2.480 191 N HA 0.540 5.280 4.740 -0.001 0.000 0.289 191 N C -1.799 173.859 175.510 0.247 0.000 1.073 191 N CA -0.256 52.893 53.050 0.165 0.000 0.885 191 N CB 2.048 40.617 38.487 0.138 0.000 1.421 191 N HN 0.743 nan 8.380 nan 0.000 0.503 192 F N 0.237 120.286 119.950 0.165 0.000 2.685 192 F HA 0.523 5.050 4.527 -0.001 0.000 0.315 192 F C -0.868 175.055 175.800 0.205 0.000 1.126 192 F CA -1.138 56.972 58.000 0.185 0.000 0.950 192 F CB 0.857 39.964 39.000 0.178 0.000 1.360 192 F HN 0.062 nan 8.300 nan 0.000 0.469 193 D N 1.864 122.558 120.400 0.489 0.000 2.274 193 D HA 0.401 5.041 4.640 -0.001 0.000 0.239 193 D C -1.990 174.553 176.300 0.406 0.000 1.104 193 D CA -2.530 51.657 54.000 0.312 0.000 0.840 193 D CB 1.952 42.919 40.800 0.278 0.000 1.100 193 D HN 0.220 nan 8.370 nan 0.000 0.477 194 P HA -0.180 nan 4.420 nan 0.000 0.219 194 P C 1.516 178.978 177.300 0.270 0.000 1.144 194 P CA 0.428 63.760 63.100 0.388 0.000 0.806 194 P CB 0.370 32.189 31.700 0.198 0.000 0.771 195 V N -1.560 118.367 119.914 0.022 0.000 2.568 195 V HA -0.231 3.889 4.120 -0.001 0.000 0.253 195 V C 1.319 177.155 176.094 -0.431 0.000 1.072 195 V CA 1.783 63.836 62.300 -0.412 0.000 1.084 195 V CB -1.054 30.302 31.823 -0.778 0.000 0.676 195 V HN 0.103 nan 8.190 nan 0.000 0.469 196 Y N -0.124 120.187 120.300 0.019 0.000 2.471 196 Y HA 0.273 4.823 4.550 -0.001 0.000 0.286 196 Y C 1.589 177.429 175.900 -0.101 0.000 1.188 196 Y CA -0.109 57.959 58.100 -0.052 0.000 1.286 196 Y CB 0.123 38.569 38.460 -0.022 0.000 1.072 196 Y HN 0.183 nan 8.280 nan 0.000 0.517 197 K N 0.115 120.549 120.400 0.057 0.000 2.592 197 K HA 0.291 4.611 4.320 -0.001 0.000 0.203 197 K C -0.438 176.285 176.600 0.204 0.000 1.070 197 K CA -0.011 56.326 56.287 0.083 0.000 1.062 197 K CB 1.000 33.511 32.500 0.019 0.000 0.814 197 K HN -0.038 nan 8.250 nan 0.000 0.502 198 V N 1.815 121.791 119.914 0.103 0.000 2.607 198 V HA 0.198 4.318 4.120 -0.001 0.000 0.289 198 V C 0.348 176.511 176.094 0.115 0.000 1.053 198 V CA -0.451 61.903 62.300 0.091 0.000 0.996 198 V CB 1.464 33.268 31.823 -0.033 0.000 0.995 198 V HN 0.117 nan 8.190 nan 0.000 0.476 199 K N 6.242 126.687 120.400 0.074 0.000 2.530 199 K HA 0.418 4.738 4.320 -0.001 0.000 0.230 199 K C -2.688 173.909 176.600 -0.004 0.000 1.002 199 K CA -1.772 54.537 56.287 0.038 0.000 1.014 199 K CB 1.470 33.952 32.500 -0.029 0.000 1.286 199 K HN 0.385 nan 8.250 nan 0.000 0.480 200 P HA -0.035 nan 4.420 nan 0.000 0.272 200 P C -0.674 176.627 177.300 0.001 0.000 1.248 200 P CA -0.288 62.806 63.100 -0.011 0.000 0.799 200 P CB 0.500 32.186 31.700 -0.023 0.000 0.997 201 N N 0.546 119.258 118.700 0.019 0.000 2.463 201 N HA 0.269 5.009 4.740 -0.001 0.000 0.270 201 N C -2.278 173.262 175.510 0.049 0.000 1.205 201 N CA -1.485 51.578 53.050 0.021 0.000 0.974 201 N CB -0.267 38.230 38.487 0.018 0.000 1.197 201 N HN 0.328 nan 8.380 nan 0.000 0.504 202 P HA 0.254 nan 4.420 nan 0.000 0.274 202 P C -2.638 174.757 177.300 0.157 0.000 1.231 202 P CA -1.012 62.130 63.100 0.070 0.000 0.790 202 P CB -0.092 31.642 31.700 0.056 0.000 0.951 203 P HA 0.076 nan 4.420 nan 0.000 0.269 203 P C -0.199 177.263 177.300 0.271 0.000 1.215 203 P CA 0.656 63.888 63.100 0.220 0.000 0.780 203 P CB 0.168 31.876 31.700 0.014 0.000 0.898 204 H N 0.045 119.214 119.070 0.165 0.000 2.864 204 H HA 0.435 4.990 4.556 -0.001 0.000 0.354 204 H C -0.143 175.287 175.328 0.169 0.000 1.208 204 H CA -1.093 55.038 56.048 0.138 0.000 1.191 204 H CB 0.509 30.333 29.762 0.105 0.000 1.889 204 H HN 0.234 nan 8.280 nan 0.000 0.574 205 N N -1.003 117.806 118.700 0.182 0.000 2.776 205 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 205 N C -0.511 175.071 175.510 0.120 0.000 1.111 205 N CA 0.496 53.608 53.050 0.104 0.000 0.711 205 N CB -1.624 36.867 38.487 0.007 0.000 1.065 205 N HN 0.603 nan 8.380 nan 0.000 0.556 206 L N 0.764 122.083 121.223 0.159 0.000 2.490 206 L HA 0.397 4.736 4.340 -0.001 0.000 0.274 206 L C 0.523 177.466 176.870 0.122 0.000 1.201 206 L CA 0.321 55.269 54.840 0.178 0.000 0.869 206 L CB 0.642 42.792 42.059 0.152 0.000 1.123 206 L HN 0.351 nan 8.230 nan 0.000 0.484 207 S N 3.479 119.235 115.700 0.094 0.000 2.537 207 S HA 0.804 5.273 4.470 -0.001 0.000 0.270 207 S C -1.030 173.563 174.600 -0.012 0.000 1.142 207 S CA -0.902 57.326 58.200 0.045 0.000 0.870 207 S CB 1.268 64.488 63.200 0.033 0.000 1.112 207 S HN 0.512 nan 8.310 nan 0.000 0.466 208 V N 1.843 121.740 119.914 -0.028 0.000 2.667 208 V HA 0.792 4.911 4.120 -0.001 0.000 0.308 208 V C -0.676 175.382 176.094 -0.060 0.000 1.048 208 V CA -0.632 61.614 62.300 -0.090 0.000 0.928 208 V CB 1.092 32.866 31.823 -0.082 0.000 1.004 208 V HN 0.929 nan 8.190 nan 0.000 0.444 209 I N 1.788 122.304 120.570 -0.089 0.000 3.004 209 I HA 0.422 4.592 4.170 -0.001 0.000 0.305 209 I C -0.436 175.616 176.117 -0.108 0.000 1.312 209 I CA -0.357 60.900 61.300 -0.071 0.000 0.992 209 I CB 2.386 40.352 38.000 -0.057 0.000 1.282 209 I HN 0.531 nan 8.210 nan 0.000 0.449 210 N N 0.726 119.359 118.700 -0.111 0.000 2.380 210 N HA 0.068 4.808 4.740 -0.001 0.000 0.255 210 N C -0.010 175.447 175.510 -0.089 0.000 1.158 210 N CA -0.187 52.738 53.050 -0.208 0.000 0.878 210 N CB 0.300 38.513 38.487 -0.457 0.000 1.138 210 N HN 0.548 nan 8.380 nan 0.000 0.509 211 S N -0.275 115.396 115.700 -0.049 0.000 3.737 211 S HA -0.007 4.462 4.470 -0.001 0.000 0.182 211 S C 0.825 175.422 174.600 -0.004 0.000 1.072 211 S CA 0.123 58.318 58.200 -0.010 0.000 1.014 211 S CB -0.135 63.046 63.200 -0.031 0.000 1.471 211 S HN 0.316 nan 8.310 nan 0.000 0.447 212 E N 1.053 121.273 120.200 0.035 0.000 2.673 212 E HA 0.121 4.470 4.350 -0.001 0.000 0.215 212 E C 0.131 176.808 176.600 0.128 0.000 0.935 212 E CA 0.137 56.563 56.400 0.043 0.000 1.341 212 E CB -0.071 29.626 29.700 -0.006 0.000 1.277 212 E HN 0.571 nan 8.360 nan 0.000 0.667 213 E N 0.180 120.549 120.200 0.282 0.000 3.065 213 E HA -0.223 4.126 4.350 -0.001 0.000 0.277 213 E C -0.506 176.288 176.600 0.322 0.000 1.008 213 E CA 0.909 57.496 56.400 0.312 0.000 0.864 213 E CB -1.247 28.515 29.700 0.104 0.000 1.439 213 E HN 0.291 nan 8.360 nan 0.000 0.445 214 L N -0.563 120.888 121.223 0.380 0.000 2.350 214 L HA 0.339 4.678 4.340 -0.001 0.000 0.260 214 L C 1.698 178.740 176.870 0.286 0.000 1.015 214 L CA -0.125 54.886 54.840 0.284 0.000 0.821 214 L CB 1.726 43.853 42.059 0.115 0.000 1.370 214 L HN 0.054 nan 8.230 nan 0.000 0.416 215 S N -0.290 115.555 115.700 0.243 0.000 2.325 215 S HA -0.136 4.334 4.470 -0.001 0.000 0.213 215 S C 1.418 176.046 174.600 0.046 0.000 1.031 215 S CA 0.915 59.216 58.200 0.168 0.000 0.984 215 S CB -0.623 62.697 63.200 0.200 0.000 0.939 215 S HN 0.743 nan 8.310 nan 0.000 0.438 216 S N 1.943 117.676 115.700 0.055 0.000 3.150 216 S HA 0.237 4.706 4.470 -0.001 0.000 0.252 216 S C 0.160 174.739 174.600 -0.034 0.000 1.061 216 S CA -0.269 57.943 58.200 0.019 0.000 1.201 216 S CB -1.249 61.967 63.200 0.026 0.000 0.905 216 S HN 0.434 nan 8.310 nan 0.000 0.498 217 I N 1.096 121.628 120.570 -0.064 0.000 2.607 217 I HA 0.515 4.685 4.170 -0.001 0.000 0.290 217 I C -0.549 175.484 176.117 -0.140 0.000 1.129 217 I CA -0.752 60.488 61.300 -0.099 0.000 1.042 217 I CB 1.963 39.915 38.000 -0.081 0.000 1.242 217 I HN 0.277 nan 8.210 nan 0.000 0.421 218 L N 4.763 125.900 121.223 -0.142 0.000 2.445 218 L HA 0.525 4.865 4.340 -0.001 0.000 0.262 218 L C -0.606 176.156 176.870 -0.179 0.000 0.974 218 L CA -0.710 54.033 54.840 -0.162 0.000 0.822 218 L CB 3.302 45.279 42.059 -0.136 0.000 1.339 218 L HN 0.490 nan 8.230 nan 0.000 0.409 219 K N 3.071 123.362 120.400 -0.181 0.000 2.345 219 K HA 0.714 5.034 4.320 -0.001 0.000 0.255 219 K C -1.615 174.887 176.600 -0.163 0.000 0.934 219 K CA -0.575 55.620 56.287 -0.154 0.000 0.801 219 K CB 1.720 34.143 32.500 -0.129 0.000 1.137 219 K HN 0.489 nan 8.250 nan 0.000 0.424 220 L N 2.695 123.863 121.223 -0.092 0.000 2.331 220 L HA 0.560 4.899 4.340 -0.001 0.000 0.275 220 L C -0.076 176.829 176.870 0.059 0.000 1.022 220 L CA -0.816 54.014 54.840 -0.016 0.000 0.812 220 L CB 1.958 44.060 42.059 0.071 0.000 1.257 220 L HN 0.797 nan 8.230 nan 0.000 0.435 221 T N -1.746 112.846 114.554 0.064 0.000 2.909 221 T HA 0.752 5.102 4.350 -0.001 0.000 0.299 221 T C -1.218 173.534 174.700 0.086 0.000 1.073 221 T CA -0.697 61.331 62.100 -0.119 0.000 0.999 221 T CB 1.795 70.569 68.868 -0.157 0.000 1.098 221 T HN 0.740 nan 8.240 nan 0.000 0.477 222 W N -0.292 120.955 121.300 -0.089 0.000 2.959 222 W HA 0.720 5.379 4.660 -0.001 0.000 0.358 222 W C -1.795 174.648 176.519 -0.126 0.000 1.228 222 W CA -1.111 56.175 57.345 -0.099 0.000 1.183 222 W CB 0.537 29.951 29.460 -0.075 0.000 1.467 222 W HN 0.646 nan 8.180 nan 0.000 0.578 223 T N 3.086 117.671 114.554 0.051 0.000 2.770 223 T HA 0.302 4.652 4.350 -0.001 0.000 0.283 223 T C -0.343 174.410 174.700 0.089 0.000 0.988 223 T CA -0.591 61.440 62.100 -0.114 0.000 0.957 223 T CB 0.336 68.965 68.868 -0.399 0.000 0.930 223 T HN 0.345 nan 8.240 nan 0.000 0.443 224 N N 4.594 123.423 118.700 0.216 0.000 2.508 224 N HA 0.222 4.961 4.740 -0.001 0.000 0.264 224 N C -2.164 173.503 175.510 0.262 0.000 1.216 224 N CA -1.194 52.051 53.050 0.325 0.000 0.943 224 N CB 0.622 39.295 38.487 0.310 0.000 1.113 224 N HN 0.382 nan 8.380 nan 0.000 0.447 225 P HA 0.093 nan 4.420 nan 0.000 0.272 225 P C 0.258 177.647 177.300 0.148 0.000 1.230 225 P CA -0.154 63.073 63.100 0.213 0.000 0.788 225 P CB 0.685 32.475 31.700 0.150 0.000 0.949 226 S N 0.987 116.759 115.700 0.120 0.000 2.402 226 S HA -0.182 4.287 4.470 -0.001 0.000 0.233 226 S C 1.749 176.388 174.600 0.065 0.000 1.030 226 S CA 0.965 59.219 58.200 0.090 0.000 1.003 226 S CB -0.887 62.359 63.200 0.076 0.000 0.813 226 S HN 0.480 nan 8.310 nan 0.000 0.477 227 I N 2.700 123.298 120.570 0.046 0.000 3.102 227 I HA -0.184 3.986 4.170 -0.001 0.000 0.278 227 I C 2.005 178.113 176.117 -0.015 0.000 1.316 227 I CA 0.768 62.066 61.300 -0.004 0.000 1.425 227 I CB -0.351 37.625 38.000 -0.040 0.000 1.073 227 I HN 0.306 nan 8.210 nan 0.000 0.503 228 K N -0.261 120.158 120.400 0.032 0.000 2.209 228 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 228 K C 1.834 178.453 176.600 0.032 0.000 1.048 228 K CA 1.533 57.845 56.287 0.041 0.000 0.940 228 K CB -0.766 31.785 32.500 0.084 0.000 0.729 228 K HN 0.434 nan 8.250 nan 0.000 0.451 229 S N -0.074 115.648 115.700 0.037 0.000 2.607 229 S HA 0.036 4.505 4.470 -0.001 0.000 0.224 229 S C 1.470 176.100 174.600 0.049 0.000 0.969 229 S CA 0.307 58.534 58.200 0.045 0.000 0.927 229 S CB 0.261 63.495 63.200 0.056 0.000 0.772 229 S HN 0.196 nan 8.310 nan 0.000 0.533 230 V N 0.783 120.703 119.914 0.010 0.000 3.137 230 V HA 0.450 4.569 4.120 -0.001 0.000 0.236 230 V C 0.561 176.639 176.094 -0.027 0.000 1.260 230 V CA 0.378 62.678 62.300 -0.001 0.000 1.244 230 V CB 0.306 32.008 31.823 -0.201 0.000 1.016 230 V HN 0.700 nan 8.190 nan 0.000 0.477 231 I N -1.813 118.703 120.570 -0.091 0.000 2.785 231 I HA 0.577 4.746 4.170 -0.001 0.000 0.302 231 I C -0.793 175.293 176.117 -0.052 0.000 1.069 231 I CA -0.921 60.324 61.300 -0.092 0.000 1.045 231 I CB 2.325 40.218 38.000 -0.179 0.000 1.236 231 I HN -0.108 nan 8.210 nan 0.000 0.429 232 I N 4.160 124.705 120.570 -0.041 0.000 2.428 232 I HA 0.221 4.390 4.170 -0.001 0.000 0.289 232 I C -0.425 175.645 176.117 -0.078 0.000 1.019 232 I CA -0.499 60.787 61.300 -0.024 0.000 1.351 232 I CB 1.345 39.343 38.000 -0.004 0.000 1.412 232 I HN 0.351 nan 8.210 nan 0.000 0.513 233 L N 6.644 127.815 121.223 -0.087 0.000 2.375 233 L HA 0.487 4.827 4.340 -0.001 0.000 0.268 233 L C -0.055 176.594 176.870 -0.369 0.000 1.058 233 L CA -0.322 54.361 54.840 -0.263 0.000 0.803 233 L CB 1.143 43.016 42.059 -0.310 0.000 1.212 233 L HN 0.494 nan 8.230 nan 0.000 0.451 234 K N 0.607 120.683 120.400 -0.541 0.000 2.395 234 K HA 0.691 5.011 4.320 -0.001 0.000 0.247 234 K C -1.772 174.510 176.600 -0.530 0.000 0.973 234 K CA -0.527 55.552 56.287 -0.347 0.000 0.828 234 K CB 1.782 34.155 32.500 -0.212 0.000 1.272 234 K HN 0.375 nan 8.250 nan 0.000 0.439 235 Y N -0.368 120.065 120.300 0.222 0.000 2.655 235 Y HA 0.356 4.906 4.550 -0.001 0.000 0.336 235 Y C -0.714 175.212 175.900 0.044 0.000 1.154 235 Y CA -0.990 57.207 58.100 0.162 0.000 1.055 235 Y CB 2.244 40.678 38.460 -0.043 0.000 1.295 235 Y HN 0.535 nan 8.280 nan 0.000 0.465 236 N N 1.021 119.737 118.700 0.027 0.000 2.410 236 N HA 0.603 5.342 4.740 -0.001 0.000 0.287 236 N C -1.786 173.720 175.510 -0.005 0.000 1.044 236 N CA -0.454 52.524 53.050 -0.121 0.000 0.881 236 N CB 1.674 39.901 38.487 -0.434 0.000 1.405 236 N HN 0.393 nan 8.380 nan 0.000 0.490 237 I N 2.446 122.995 120.570 -0.036 0.000 2.355 237 I HA 0.229 4.398 4.170 -0.001 0.000 0.288 237 I C -0.377 175.787 176.117 0.078 0.000 0.999 237 I CA -0.438 60.846 61.300 -0.026 0.000 1.163 237 I CB 1.424 39.318 38.000 -0.178 0.000 1.316 237 I HN 0.349 nan 8.210 nan 0.000 0.454 238 Q N 6.307 126.121 119.800 0.024 0.000 2.309 238 Q HA 0.570 4.909 4.340 -0.001 0.000 0.264 238 Q C -1.570 174.581 176.000 0.252 0.000 1.008 238 Q CA -0.813 54.983 55.803 -0.012 0.000 0.853 238 Q CB 2.922 31.331 28.738 -0.548 0.000 1.314 238 Q HN 0.567 nan 8.270 nan 0.000 0.448 239 Y N -1.294 119.100 120.300 0.158 0.000 2.597 239 Y HA 0.778 5.327 4.550 -0.001 0.000 0.340 239 Y C -1.155 174.711 175.900 -0.057 0.000 1.097 239 Y CA -1.355 56.681 58.100 -0.107 0.000 1.037 239 Y CB 1.473 39.663 38.460 -0.450 0.000 1.305 239 Y HN 0.716 nan 8.280 nan 0.000 0.463 240 R N -0.764 119.604 120.500 -0.220 0.000 2.709 240 R HA 0.545 4.884 4.340 -0.001 0.000 0.270 240 R C -1.410 174.778 176.300 -0.186 0.000 1.038 240 R CA -0.616 55.295 56.100 -0.315 0.000 0.872 240 R CB 1.030 30.895 30.300 -0.725 0.000 1.259 240 R HN 0.935 nan 8.270 nan 0.000 0.473 241 T N -0.741 113.670 114.554 -0.237 0.000 2.900 241 T HA 0.065 4.415 4.350 -0.001 0.000 0.307 241 T C 1.110 175.586 174.700 -0.372 0.000 1.065 241 T CA -0.389 61.460 62.100 -0.417 0.000 1.105 241 T CB 1.238 69.885 68.868 -0.370 0.000 0.979 241 T HN 0.775 nan 8.240 nan 0.000 0.544 242 K N 0.923 121.110 120.400 -0.355 0.000 2.077 242 K HA -0.164 4.156 4.320 -0.001 0.000 0.213 242 K C 0.343 176.793 176.600 -0.250 0.000 1.051 242 K CA 1.838 57.966 56.287 -0.265 0.000 0.929 242 K CB -0.360 32.009 32.500 -0.217 0.000 0.715 242 K HN 0.765 nan 8.250 nan 0.000 0.451 243 D N 0.329 120.588 120.400 -0.235 0.000 2.485 243 D HA 0.376 5.016 4.640 -0.001 0.000 0.256 243 D C -1.221 174.954 176.300 -0.208 0.000 1.141 243 D CA 0.042 53.925 54.000 -0.196 0.000 0.942 243 D CB 0.999 41.711 40.800 -0.148 0.000 1.003 243 D HN 0.280 nan 8.370 nan 0.000 0.507 244 A N 0.541 123.209 122.820 -0.253 0.000 2.547 244 A HA 0.426 4.745 4.320 -0.001 0.000 0.297 244 A C 0.919 178.334 177.584 -0.282 0.000 1.056 244 A CA -0.618 51.268 52.037 -0.251 0.000 0.688 244 A CB 1.453 20.282 19.000 -0.284 0.000 1.282 244 A HN 0.207 nan 8.150 nan 0.000 0.400 245 S N 0.456 116.026 115.700 -0.216 0.000 2.406 245 S HA 0.096 4.565 4.470 -0.001 0.000 0.228 245 S C 0.951 175.415 174.600 -0.227 0.000 1.020 245 S CA 1.511 59.595 58.200 -0.194 0.000 0.965 245 S CB -0.516 62.609 63.200 -0.124 0.000 0.798 245 S HN 1.876 nan 8.310 nan 0.000 0.488 246 T N -2.399 112.006 114.554 -0.248 0.000 2.916 246 T HA 0.652 5.001 4.350 -0.001 0.000 0.292 246 T C -1.040 173.471 174.700 -0.315 0.000 1.064 246 T CA -1.127 60.847 62.100 -0.210 0.000 1.011 246 T CB 0.812 69.624 68.868 -0.093 0.000 1.152 246 T HN 0.378 nan 8.240 nan 0.000 0.510 247 W N 0.779 121.937 121.300 -0.237 0.000 2.283 247 W HA 0.655 5.314 4.660 -0.001 0.000 0.341 247 W C 0.517 176.825 176.519 -0.352 0.000 1.206 247 W CA -0.357 56.794 57.345 -0.323 0.000 1.294 247 W CB 1.061 30.305 29.460 -0.360 0.000 1.154 247 W HN 0.646 nan 8.180 nan 0.000 0.613 248 S N 0.653 116.192 115.700 -0.269 0.000 2.607 248 S HA 0.481 4.951 4.470 -0.001 0.000 0.303 248 S C -1.022 173.335 174.600 -0.404 0.000 1.086 248 S CA -0.805 57.121 58.200 -0.457 0.000 0.995 248 S CB 1.762 64.441 63.200 -0.869 0.000 1.084 248 S HN 0.462 nan 8.310 nan 0.000 0.507 249 Q N 1.346 121.063 119.800 -0.138 0.000 2.394 249 Q HA 0.567 4.907 4.340 -0.001 0.000 0.273 249 Q C -1.432 174.694 176.000 0.210 0.000 1.089 249 Q CA -0.667 55.162 55.803 0.043 0.000 0.812 249 Q CB 1.407 30.145 28.738 -0.001 0.000 1.353 249 Q HN 0.635 nan 8.270 nan 0.000 0.438 250 I N 4.362 125.070 120.570 0.230 0.000 2.474 250 I HA 0.206 4.376 4.170 -0.001 0.000 0.287 250 I C -2.031 174.133 176.117 0.079 0.000 1.048 250 I CA -2.027 59.370 61.300 0.161 0.000 1.383 250 I CB 1.186 39.190 38.000 0.007 0.000 1.412 250 I HN 0.531 nan 8.210 nan 0.000 0.531 251 P HA -0.070 nan 4.420 nan 0.000 0.259 251 P C -2.095 175.245 177.300 0.067 0.000 1.163 251 P CA -0.552 62.597 63.100 0.082 0.000 0.760 251 P CB 0.001 31.759 31.700 0.098 0.000 0.762 252 P HA -0.233 nan 4.420 nan 0.000 0.216 252 P C 1.388 178.749 177.300 0.101 0.000 1.153 252 P CA 1.528 64.678 63.100 0.083 0.000 0.858 252 P CB -0.198 31.557 31.700 0.091 0.000 0.789 253 E N -0.328 119.929 120.200 0.095 0.000 2.209 253 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 253 E C 0.968 177.645 176.600 0.128 0.000 0.993 253 E CA 1.216 57.676 56.400 0.101 0.000 0.819 253 E CB -1.269 28.483 29.700 0.086 0.000 0.745 253 E HN 0.345 nan 8.360 nan 0.000 0.477 254 D N 1.142 121.627 120.400 0.142 0.000 2.363 254 D HA -0.029 4.610 4.640 -0.001 0.000 0.226 254 D C 0.578 177.027 176.300 0.248 0.000 1.020 254 D CA 1.217 55.347 54.000 0.217 0.000 0.892 254 D CB 0.233 41.201 40.800 0.280 0.000 0.900 254 D HN 0.348 nan 8.370 nan 0.000 0.531 255 T N -2.796 111.853 114.554 0.158 0.000 3.741 255 T HA 0.568 4.918 4.350 -0.001 0.000 0.242 255 T C 0.575 175.444 174.700 0.281 0.000 1.042 255 T CA -0.603 61.618 62.100 0.203 0.000 1.278 255 T CB 0.574 69.460 68.868 0.031 0.000 0.994 255 T HN -0.077 nan 8.240 nan 0.000 0.594 256 A N 1.210 124.164 122.820 0.223 0.000 2.387 256 A HA 0.688 5.007 4.320 -0.001 0.000 0.234 256 A C 0.919 178.584 177.584 0.135 0.000 1.253 256 A CA -0.041 52.092 52.037 0.159 0.000 0.894 256 A CB -0.113 18.956 19.000 0.115 0.000 0.963 256 A HN 0.954 nan 8.150 nan 0.000 0.508 257 S N -1.951 113.875 115.700 0.211 0.000 2.579 257 S HA 0.501 4.971 4.470 -0.001 0.000 0.272 257 S C -0.362 174.431 174.600 0.322 0.000 1.141 257 S CA -0.548 57.757 58.200 0.175 0.000 0.843 257 S CB 0.517 63.797 63.200 0.132 0.000 1.122 257 S HN 0.086 nan 8.310 nan 0.000 0.468 258 T N 3.215 117.922 114.554 0.256 0.000 2.923 258 T HA 0.313 4.663 4.350 -0.001 0.000 0.304 258 T C 0.259 175.164 174.700 0.341 0.000 1.044 258 T CA 0.196 62.519 62.100 0.372 0.000 1.141 258 T CB -0.526 68.467 68.868 0.209 0.000 1.023 258 T HN 0.825 nan 8.240 nan 0.000 0.533 259 R N 0.173 120.901 120.500 0.381 0.000 2.728 259 R HA 0.484 4.823 4.340 -0.001 0.000 0.274 259 R C -0.828 175.371 176.300 -0.168 0.000 1.032 259 R CA -0.962 55.194 56.100 0.094 0.000 0.866 259 R CB 0.666 31.037 30.300 0.119 0.000 1.263 259 R HN 0.417 nan 8.270 nan 0.000 0.475 260 S N -0.093 115.261 115.700 -0.577 0.000 2.629 260 S HA 0.179 4.649 4.470 -0.001 0.000 0.236 260 S C -0.280 173.292 174.600 -1.713 0.000 1.010 260 S CA 0.216 57.685 58.200 -1.219 0.000 0.981 260 S CB 0.423 63.249 63.200 -0.622 0.000 0.919 260 S HN 0.709 nan 8.310 nan 0.000 0.514 261 S N 0.549 115.469 115.700 -1.301 0.000 2.567 261 S HA 0.801 5.271 4.470 -0.001 0.000 0.270 261 S C -1.564 172.945 174.600 -0.151 0.000 1.152 261 S CA -0.757 56.975 58.200 -0.781 0.000 0.835 261 S CB 1.802 64.756 63.200 -0.410 0.000 1.115 261 S HN 0.133 nan 8.310 nan 0.000 0.459 262 F N 1.261 121.178 119.950 -0.055 0.000 2.628 262 F HA 0.626 5.152 4.527 -0.001 0.000 0.309 262 F C -0.768 175.017 175.800 -0.025 0.000 1.108 262 F CA 0.036 58.064 58.000 0.046 0.000 0.971 262 F CB 2.193 41.313 39.000 0.199 0.000 1.279 262 F HN 0.965 nan 8.300 nan 0.000 0.441 263 T N 3.042 117.277 114.554 -0.531 0.000 2.772 263 T HA 0.681 5.030 4.350 -0.001 0.000 0.288 263 T C -0.930 173.573 174.700 -0.329 0.000 0.994 263 T CA -0.665 61.243 62.100 -0.320 0.000 0.951 263 T CB 0.722 69.419 68.868 -0.286 0.000 0.933 263 T HN 0.421 nan 8.240 nan 0.000 0.447 264 V N 5.532 125.400 119.914 -0.077 0.000 2.498 264 V HA 0.439 4.558 4.120 -0.001 0.000 0.279 264 V C 0.434 176.458 176.094 -0.117 0.000 1.048 264 V CA -0.516 61.774 62.300 -0.016 0.000 0.967 264 V CB 0.626 32.450 31.823 0.003 0.000 0.988 264 V HN 1.049 nan 8.190 nan 0.000 0.473 265 Q N 2.166 121.901 119.800 -0.108 0.000 2.892 265 Q HA 0.540 4.879 4.340 -0.001 0.000 0.307 265 Q C -0.431 175.519 176.000 -0.083 0.000 1.039 265 Q CA -0.761 54.983 55.803 -0.098 0.000 0.792 265 Q CB 1.419 30.111 28.738 -0.077 0.000 1.504 265 Q HN 0.456 nan 8.270 nan 0.000 0.487 266 D N -0.841 119.533 120.400 -0.043 0.000 3.041 266 D HA -0.133 4.507 4.640 -0.001 0.000 0.220 266 D C -0.979 175.320 176.300 -0.001 0.000 1.157 266 D CA 0.622 54.618 54.000 -0.008 0.000 0.876 266 D CB -0.912 39.892 40.800 0.005 0.000 1.107 266 D HN 0.515 nan 8.370 nan 0.000 0.422 267 L N -0.045 121.158 121.223 -0.033 0.000 2.456 267 L HA 0.305 4.644 4.340 -0.001 0.000 0.257 267 L C 1.389 178.338 176.870 0.131 0.000 1.162 267 L CA -0.484 54.356 54.840 -0.000 0.000 0.808 267 L CB 0.568 42.511 42.059 -0.193 0.000 1.136 267 L HN -0.188 nan 8.230 nan 0.000 0.466 268 K N 1.578 122.130 120.400 0.254 0.000 2.270 268 K HA 0.254 4.574 4.320 -0.001 0.000 0.276 268 K C -2.307 174.420 176.600 0.212 0.000 1.023 268 K CA -1.538 54.868 56.287 0.200 0.000 0.955 268 K CB 0.484 33.088 32.500 0.173 0.000 0.975 268 K HN 0.234 nan 8.250 nan 0.000 0.471 269 P HA -0.049 nan 4.420 nan 0.000 0.269 269 P C -0.521 176.935 177.300 0.259 0.000 1.215 269 P CA -0.150 63.070 63.100 0.200 0.000 0.780 269 P CB 0.204 32.010 31.700 0.177 0.000 0.898 270 F N 0.053 120.061 119.950 0.097 0.000 2.943 270 F HA -0.236 4.291 4.527 -0.001 0.000 0.258 270 F C -1.055 174.760 175.800 0.025 0.000 0.995 270 F CA 0.919 58.960 58.000 0.068 0.000 0.896 270 F CB -1.798 37.234 39.000 0.052 0.000 0.821 270 F HN 0.182 nan 8.300 nan 0.000 0.828 271 T N 1.377 115.810 114.554 -0.202 0.000 2.893 271 T HA 0.366 4.715 4.350 -0.001 0.000 0.293 271 T C -0.593 173.875 174.700 -0.387 0.000 1.027 271 T CA -0.719 61.161 62.100 -0.366 0.000 0.988 271 T CB 2.389 71.056 68.868 -0.335 0.000 1.043 271 T HN 0.371 nan 8.240 nan 0.000 0.461 272 E N 1.329 121.245 120.200 -0.474 0.000 2.301 272 E HA 0.438 4.787 4.350 -0.001 0.000 0.275 272 E C -1.437 174.904 176.600 -0.432 0.000 1.030 272 E CA -0.470 55.749 56.400 -0.301 0.000 0.852 272 E CB 0.675 30.230 29.700 -0.242 0.000 1.060 272 E HN 0.558 nan 8.360 nan 0.000 0.401 273 Y N 1.382 121.668 120.300 -0.023 0.000 2.512 273 Y HA 0.378 4.927 4.550 -0.001 0.000 0.348 273 Y C -0.519 175.331 175.900 -0.083 0.000 0.990 273 Y CA -0.854 57.189 58.100 -0.094 0.000 1.033 273 Y CB 2.002 40.435 38.460 -0.046 0.000 1.259 273 Y HN 0.226 nan 8.280 nan 0.000 0.461 274 V N 3.212 123.048 119.914 -0.130 0.000 2.667 274 V HA 0.561 4.680 4.120 -0.001 0.000 0.308 274 V C -0.928 175.083 176.094 -0.138 0.000 1.048 274 V CA -1.036 61.250 62.300 -0.023 0.000 0.928 274 V CB 1.485 33.235 31.823 -0.121 0.000 1.004 274 V HN 0.526 nan 8.190 nan 0.000 0.444 275 F N 2.264 122.405 119.950 0.319 0.000 2.599 275 F HA 0.882 5.408 4.527 -0.001 0.000 0.311 275 F C 0.102 175.974 175.800 0.121 0.000 1.076 275 F CA -0.841 57.329 58.000 0.283 0.000 0.937 275 F CB 2.220 41.321 39.000 0.169 0.000 1.282 275 F HN 0.572 nan 8.300 nan 0.000 0.460 276 R N 1.635 122.200 120.500 0.108 0.000 2.663 276 R HA 0.875 5.214 4.340 -0.001 0.000 0.267 276 R C -2.287 174.011 176.300 -0.003 0.000 1.038 276 R CA -0.859 55.191 56.100 -0.084 0.000 0.886 276 R CB 2.555 32.542 30.300 -0.521 0.000 1.249 276 R HN 0.805 nan 8.270 nan 0.000 0.463 277 I N 1.039 121.688 120.570 0.130 0.000 2.913 277 I HA 0.584 4.753 4.170 -0.001 0.000 0.302 277 I C -1.453 174.729 176.117 0.107 0.000 1.246 277 I CA -1.084 60.263 61.300 0.077 0.000 1.010 277 I CB 2.426 40.216 38.000 -0.350 0.000 1.259 277 I HN 0.925 nan 8.210 nan 0.000 0.434 278 R N 5.000 125.466 120.500 -0.057 0.000 2.774 278 R HA 0.856 5.195 4.340 -0.001 0.000 0.272 278 R C -1.516 174.828 176.300 0.074 0.000 1.000 278 R CA -0.706 55.283 56.100 -0.185 0.000 0.906 278 R CB 1.605 31.441 30.300 -0.773 0.000 1.227 278 R HN 0.749 nan 8.270 nan 0.000 0.468 279 C N 0.048 119.436 119.300 0.147 0.000 3.285 279 C HA 0.971 5.430 4.460 -0.001 0.000 0.320 279 C C -0.510 174.463 174.990 -0.028 0.000 1.411 279 C CA -0.893 58.180 59.018 0.091 0.000 1.429 279 C CB 1.421 29.082 27.740 -0.131 0.000 1.812 279 C HN 1.202 nan 8.230 nan 0.000 0.454 280 M N -0.671 118.731 119.600 -0.331 0.000 2.956 280 M HA 0.485 4.964 4.480 -0.001 0.000 0.272 280 M C -1.107 174.933 176.300 -0.434 0.000 1.132 280 M CA -0.616 54.409 55.300 -0.458 0.000 0.805 280 M CB 1.340 33.433 32.600 -0.845 0.000 1.639 280 M HN 0.857 nan 8.290 nan 0.000 0.520 281 K N 1.539 121.732 120.400 -0.346 0.000 2.550 281 K HA -0.095 4.225 4.320 -0.001 0.000 0.280 281 K C 1.045 177.488 176.600 -0.261 0.000 0.987 281 K CA 0.636 56.770 56.287 -0.255 0.000 1.048 281 K CB 0.587 32.970 32.500 -0.194 0.000 0.879 281 K HN 0.762 nan 8.250 nan 0.000 0.491 282 E N 3.214 123.307 120.200 -0.178 0.000 2.219 282 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 282 E C 0.380 176.918 176.600 -0.103 0.000 0.998 282 E CA 2.029 58.350 56.400 -0.132 0.000 0.818 282 E CB 0.055 29.715 29.700 -0.067 0.000 0.741 282 E HN 0.763 nan 8.360 nan 0.000 0.477 283 D N -1.431 118.919 120.400 -0.083 0.000 2.340 283 D HA 0.098 4.737 4.640 -0.001 0.000 0.220 283 D C 1.329 177.564 176.300 -0.109 0.000 1.039 283 D CA 0.799 54.762 54.000 -0.062 0.000 0.866 283 D CB -0.184 40.611 40.800 -0.008 0.000 0.913 283 D HN 0.273 nan 8.370 nan 0.000 0.523 284 G N 0.383 109.069 108.800 -0.191 0.000 2.184 284 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.264 284 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.264 284 G C 0.095 174.838 174.900 -0.262 0.000 0.975 284 G CA 0.111 45.056 45.100 -0.259 0.000 0.642 284 G HN 0.440 nan 8.290 nan 0.000 0.536 285 K N 0.964 121.253 120.400 -0.186 0.000 2.250 285 K HA 0.556 4.875 4.320 -0.001 0.000 0.280 285 K C 0.753 177.235 176.600 -0.197 0.000 1.098 285 K CA 0.335 56.529 56.287 -0.155 0.000 0.916 285 K CB 1.033 33.524 32.500 -0.015 0.000 1.209 285 K HN 0.889 nan 8.250 nan 0.000 0.461 286 G N 2.168 110.736 108.800 -0.386 0.000 2.403 286 G HA2 0.044 4.004 3.960 -0.001 0.000 0.223 286 G HA3 0.044 4.004 3.960 -0.001 0.000 0.223 286 G C -2.065 172.402 174.900 -0.721 0.000 1.287 286 G CA -0.832 43.996 45.100 -0.454 0.000 0.982 286 G HN 0.350 nan 8.290 nan 0.000 0.471 287 Y N -0.916 119.244 120.300 -0.234 0.000 2.492 287 Y HA 0.602 5.152 4.550 -0.001 0.000 0.346 287 Y C -0.245 175.517 175.900 -0.230 0.000 0.997 287 Y CA -0.813 57.166 58.100 -0.201 0.000 1.025 287 Y CB 1.491 39.886 38.460 -0.108 0.000 1.263 287 Y HN 0.659 nan 8.280 nan 0.000 0.454 288 W N 2.277 123.564 121.300 -0.023 0.000 2.170 288 W HA 0.304 4.964 4.660 -0.001 0.000 0.342 288 W C 0.746 177.168 176.519 -0.161 0.000 1.294 288 W CA 0.110 57.367 57.345 -0.146 0.000 1.246 288 W CB 0.638 29.955 29.460 -0.238 0.000 1.156 288 W HN 0.568 nan 8.180 nan 0.000 0.572 289 S N 1.517 117.276 115.700 0.099 0.000 2.645 289 S HA 0.211 4.680 4.470 -0.001 0.000 0.266 289 S C -0.015 174.490 174.600 -0.158 0.000 1.258 289 S CA -1.024 57.162 58.200 -0.024 0.000 0.990 289 S CB 0.915 64.105 63.200 -0.018 0.000 0.967 289 S HN 0.409 nan 8.310 nan 0.000 0.556 290 D N 0.096 120.415 120.400 -0.136 0.000 2.369 290 D HA 0.202 4.841 4.640 -0.001 0.000 0.241 290 D C -0.184 175.972 176.300 -0.239 0.000 1.271 290 D CA -0.011 53.881 54.000 -0.180 0.000 0.942 290 D CB 0.202 40.973 40.800 -0.048 0.000 1.129 290 D HN 0.665 nan 8.370 nan 0.000 0.476 291 W N 0.166 121.425 121.300 -0.067 0.000 2.129 291 W HA 0.199 4.859 4.660 -0.001 0.000 0.349 291 W C 1.194 177.677 176.519 -0.059 0.000 1.279 291 W CA -0.548 56.732 57.345 -0.108 0.000 1.306 291 W CB 0.334 29.686 29.460 -0.180 0.000 1.140 291 W HN 0.175 nan 8.180 nan 0.000 0.613 292 S N 0.407 116.256 115.700 0.249 0.000 2.655 292 S HA 0.283 4.752 4.470 -0.001 0.000 0.265 292 S C -0.106 174.581 174.600 0.144 0.000 1.240 292 S CA -1.027 57.267 58.200 0.157 0.000 0.986 292 S CB 0.703 63.972 63.200 0.115 0.000 0.985 292 S HN 0.429 nan 8.310 nan 0.000 0.562 293 E N 1.139 121.416 120.200 0.129 0.000 2.383 293 E HA 0.160 4.509 4.350 -0.001 0.000 0.264 293 E C 0.089 176.762 176.600 0.121 0.000 1.050 293 E CA 0.048 56.517 56.400 0.115 0.000 0.896 293 E CB 0.443 30.210 29.700 0.113 0.000 0.982 293 E HN 0.638 nan 8.360 nan 0.000 0.424 294 E N 0.077 120.351 120.200 0.123 0.000 2.392 294 E HA 0.396 4.746 4.350 -0.001 0.000 0.256 294 E C -0.662 176.043 176.600 0.176 0.000 1.145 294 E CA -0.295 56.204 56.400 0.166 0.000 0.929 294 E CB 0.899 30.715 29.700 0.192 0.000 0.998 294 E HN 0.500 nan 8.360 nan 0.000 0.442 295 A N 1.262 124.226 122.820 0.239 0.000 2.520 295 A HA 0.573 4.892 4.320 -0.001 0.000 0.298 295 A C -0.971 176.803 177.584 0.317 0.000 1.051 295 A CA -0.670 51.502 52.037 0.225 0.000 0.690 295 A CB 1.809 20.924 19.000 0.193 0.000 1.281 295 A HN 0.425 nan 8.150 nan 0.000 0.402 296 S N -0.483 115.355 115.700 0.230 0.000 2.677 296 S HA 0.986 5.455 4.470 -0.001 0.000 0.304 296 S C -0.007 174.718 174.600 0.208 0.000 1.108 296 S CA -0.206 58.144 58.200 0.249 0.000 0.944 296 S CB 2.067 65.345 63.200 0.129 0.000 1.127 296 S HN 1.958 nan 8.310 nan 0.000 0.511 297 G N 0.379 109.313 108.800 0.225 0.000 2.556 297 G HA2 0.512 4.471 3.960 -0.001 0.000 0.294 297 G HA3 0.512 4.471 3.960 -0.001 0.000 0.294 297 G C -1.669 173.316 174.900 0.143 0.000 1.516 297 G CA -0.727 44.462 45.100 0.148 0.000 0.824 297 G HN 0.477 nan 8.290 nan 0.000 0.535 298 I N 0.143 120.743 120.570 0.051 0.000 2.863 298 I HA 0.739 4.908 4.170 -0.001 0.000 0.311 298 I C 0.630 176.744 176.117 -0.005 0.000 1.026 298 I CA -1.075 60.227 61.300 0.002 0.000 1.077 298 I CB 1.136 39.082 38.000 -0.090 0.000 1.262 298 I HN 0.676 nan 8.210 nan 0.000 0.461 299 T N -0.533 114.027 114.554 0.009 0.000 2.950 299 T HA 0.608 4.958 4.350 -0.001 0.000 0.288 299 T C -0.059 174.706 174.700 0.108 0.000 1.035 299 T CA -0.600 61.483 62.100 -0.028 0.000 1.028 299 T CB 1.310 70.216 68.868 0.062 0.000 1.109 299 T HN 0.389 nan 8.240 nan 0.000 0.514 300 Y N 0.805 121.176 120.300 0.117 0.000 2.188 300 Y HA 0.429 4.979 4.550 -0.000 0.000 0.360 300 Y C 1.378 177.369 175.900 0.151 0.000 1.324 300 Y CA -0.937 57.239 58.100 0.126 0.000 1.726 300 Y CB 0.542 39.051 38.460 0.081 0.000 1.536 300 Y HN 0.755 nan 8.280 nan 0.000 0.628 301 E N 0.000 120.385 120.200 0.309 0.000 2.725 301 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 301 E CA 0.000 56.520 56.400 0.201 0.000 0.976 301 E CB 0.000 29.807 29.700 0.178 0.000 0.812 301 E HN 0.000 nan 8.360 nan 0.000 0.440