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 2d0j_1_D DATA FIRST_RESID 79 DATA SEQUENCE LPTIYAITPT YSRPVQKAEL TRLANTFRQV AQLHWILVED AAARSELVSR DATA SEQUENCE FLARAGLPST HLHVPTPRRX XXXGLPRATE QRNAGLAWLR QRHQHQRAQP DATA SEQUENCE GVLFFADDDN TYSLELFQEM RTTRKVSVWP VGLVGGRRYE RPLVENGKVV DATA SEQUENCE GWYTGWRADR PFAIDMAGFA VSLQVILSNP KAVFKRRGSQ PGMQESDFLK DATA SEQUENCE QITTVEELEP KANNCTKVLV WHTRTEKVNL ANEPKYHLDT VKIEV 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 79 L HA 0.000 nan 4.340 nan 0.000 0.249 79 L C 0.000 176.881 176.870 0.019 0.000 1.165 79 L CA 0.000 54.846 54.840 0.011 0.000 0.813 79 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 80 P HA 0.259 nan 4.420 nan 0.000 0.265 80 P C -0.759 176.565 177.300 0.040 0.000 1.193 80 P CA 0.090 63.220 63.100 0.051 0.000 0.765 80 P CB 0.399 32.135 31.700 0.060 0.000 0.823 81 T N 3.636 118.224 114.554 0.057 0.000 2.851 81 T HA 0.300 4.650 4.350 0.000 0.000 0.298 81 T C 0.543 175.247 174.700 0.006 0.000 0.977 81 T CA -0.040 62.046 62.100 -0.023 0.000 1.126 81 T CB 0.011 68.822 68.868 -0.094 0.000 0.916 81 T HN 0.210 nan 8.240 nan 0.000 0.529 82 I N 3.835 124.372 120.570 -0.055 0.000 2.312 82 I HA 0.270 4.440 4.170 0.000 0.000 0.290 82 I C -0.685 175.445 176.117 0.021 0.000 1.008 82 I CA -0.746 60.589 61.300 0.058 0.000 1.226 82 I CB 0.670 38.689 38.000 0.032 0.000 1.371 82 I HN 0.588 nan 8.210 nan 0.000 0.468 83 Y N 4.975 125.395 120.300 0.199 0.000 2.326 83 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 83 Y C 0.529 176.490 175.900 0.102 0.000 1.023 83 Y CA -0.594 57.622 58.100 0.194 0.000 1.143 83 Y CB 1.482 40.069 38.460 0.211 0.000 1.183 83 Y HN 0.568 nan 8.280 nan 0.000 0.485 84 A N 5.658 128.525 122.820 0.078 0.000 2.258 84 A HA 0.622 4.942 4.320 0.000 0.000 0.316 84 A C -0.637 176.914 177.584 -0.055 0.000 1.279 84 A CA -0.632 51.192 52.037 -0.355 0.000 0.876 84 A CB -0.060 18.580 19.000 -0.600 0.000 1.170 84 A HN 0.810 nan 8.150 nan 0.000 0.520 85 I N 2.797 123.272 120.570 -0.160 0.000 2.304 85 I HA 0.244 4.414 4.170 0.000 0.000 0.291 85 I C -0.141 176.038 176.117 0.103 0.000 1.018 85 I CA 0.177 61.506 61.300 0.047 0.000 1.260 85 I CB 1.510 39.586 38.000 0.126 0.000 1.390 85 I HN 0.520 nan 8.210 nan 0.000 0.475 86 T N 8.048 122.699 114.554 0.161 0.000 2.833 86 T HA 0.369 4.719 4.350 0.000 0.000 0.297 86 T C -2.497 172.261 174.700 0.097 0.000 1.015 86 T CA -1.292 60.931 62.100 0.206 0.000 0.963 86 T CB 1.534 70.701 68.868 0.498 0.000 0.955 86 T HN 0.348 nan 8.240 nan 0.000 0.449 87 P HA 0.520 nan 4.420 nan 0.000 0.281 87 P C -0.525 176.828 177.300 0.087 0.000 1.249 87 P CA -0.307 62.834 63.100 0.069 0.000 0.810 87 P CB 1.605 33.336 31.700 0.053 0.000 1.008 88 T N 1.092 115.700 114.554 0.089 0.000 2.802 88 T HA 0.655 5.005 4.350 0.000 0.000 0.311 88 T C -1.946 172.863 174.700 0.181 0.000 1.405 88 T CA -0.488 61.668 62.100 0.093 0.000 1.016 88 T CB 0.857 69.703 68.868 -0.036 0.000 1.352 88 T HN 0.483 nan 8.240 nan 0.000 0.498 89 Y N -0.486 119.797 120.300 -0.027 0.000 2.581 89 Y HA 0.684 5.234 4.550 0.000 0.000 0.337 89 Y C -0.353 175.530 175.900 -0.028 0.000 1.108 89 Y CA -1.104 56.983 58.100 -0.020 0.000 1.033 89 Y CB 0.734 39.186 38.460 -0.012 0.000 1.318 89 Y HN 0.616 nan 8.280 nan 0.000 0.459 90 S N 3.357 119.056 115.700 -0.002 0.000 2.498 90 S HA 0.624 5.094 4.470 0.000 0.000 0.281 90 S C -0.426 174.093 174.600 -0.135 0.000 1.265 90 S CA -0.512 57.635 58.200 -0.088 0.000 1.071 90 S CB -0.115 63.082 63.200 -0.004 0.000 0.894 90 S HN 1.012 nan 8.310 nan 0.000 0.491 91 R N 1.718 122.080 120.500 -0.231 0.000 2.664 91 R HA 0.422 4.762 4.340 0.000 0.000 0.266 91 R C -2.877 173.335 176.300 -0.148 0.000 1.046 91 R CA -1.833 54.157 56.100 -0.182 0.000 0.885 91 R CB 0.050 30.159 30.300 -0.318 0.000 1.254 91 R HN 0.324 nan 8.270 nan 0.000 0.465 92 P HA -0.203 nan 4.420 nan 0.000 0.217 92 P C 1.258 178.505 177.300 -0.087 0.000 1.151 92 P CA 0.990 64.046 63.100 -0.074 0.000 0.849 92 P CB 0.192 31.864 31.700 -0.047 0.000 0.787 93 V N -0.281 119.571 119.914 -0.104 0.000 3.623 93 V HA -0.078 4.042 4.120 0.000 0.000 0.271 93 V C 2.713 178.723 176.094 -0.139 0.000 1.248 93 V CA 0.849 63.089 62.300 -0.101 0.000 1.156 93 V CB -1.059 30.716 31.823 -0.080 0.000 0.870 93 V HN 0.095 nan 8.190 nan 0.000 0.453 94 Q N 0.588 120.275 119.800 -0.187 0.000 2.014 94 Q HA -0.322 4.018 4.340 0.000 0.000 0.207 94 Q C 2.292 178.160 176.000 -0.221 0.000 0.993 94 Q CA 2.612 58.278 55.803 -0.228 0.000 0.850 94 Q CB -0.225 28.358 28.738 -0.258 0.000 0.916 94 Q HN 0.640 nan 8.270 nan 0.000 0.417 95 K N -0.603 119.685 120.400 -0.187 0.000 2.097 95 K HA -0.142 4.178 4.320 0.000 0.000 0.206 95 K C 1.920 178.421 176.600 -0.166 0.000 1.049 95 K CA 1.070 57.235 56.287 -0.204 0.000 0.933 95 K CB -0.198 32.248 32.500 -0.090 0.000 0.717 95 K HN 0.320 nan 8.250 nan 0.000 0.442 96 A N 1.406 124.163 122.820 -0.106 0.000 1.902 96 A HA -0.154 4.166 4.320 0.000 0.000 0.217 96 A C 1.868 179.400 177.584 -0.087 0.000 1.181 96 A CA 1.426 53.423 52.037 -0.068 0.000 0.623 96 A CB -0.363 18.606 19.000 -0.051 0.000 0.818 96 A HN 0.317 nan 8.150 nan 0.000 0.443 97 E N 0.225 120.356 120.200 -0.115 0.000 2.051 97 E HA -0.153 4.197 4.350 0.000 0.000 0.192 97 E C 2.094 178.616 176.600 -0.130 0.000 0.991 97 E CA 1.089 57.427 56.400 -0.103 0.000 0.799 97 E CB -0.523 29.119 29.700 -0.097 0.000 0.748 97 E HN 0.675 nan 8.360 nan 0.000 0.449 98 L N 0.816 121.896 121.223 -0.239 0.000 2.046 98 L HA -0.175 4.165 4.340 0.000 0.000 0.208 98 L C 2.598 179.351 176.870 -0.195 0.000 1.077 98 L CA 1.395 56.035 54.840 -0.334 0.000 0.747 98 L CB -0.796 40.707 42.059 -0.926 0.000 0.896 98 L HN 0.125 nan 8.230 nan 0.000 0.432 99 T N 0.089 114.570 114.554 -0.121 0.000 2.622 99 T HA -0.226 4.124 4.350 0.000 0.000 0.266 99 T C 1.869 176.618 174.700 0.083 0.000 1.047 99 T CA 1.955 64.172 62.100 0.195 0.000 1.159 99 T CB -0.289 68.674 68.868 0.158 0.000 0.863 99 T HN 0.459 nan 8.240 nan 0.000 0.422 100 R N 0.888 121.383 120.500 -0.007 0.000 2.148 100 R HA 0.064 4.404 4.340 0.000 0.000 0.227 100 R C 2.367 178.598 176.300 -0.116 0.000 1.103 100 R CA 0.906 56.981 56.100 -0.041 0.000 0.983 100 R CB -0.761 29.516 30.300 -0.039 0.000 0.874 100 R HN 0.271 nan 8.270 nan 0.000 0.451 101 L N 1.572 122.685 121.223 -0.183 0.000 2.027 101 L HA 0.004 4.344 4.340 0.000 0.000 0.206 101 L C 2.539 179.024 176.870 -0.642 0.000 1.074 101 L CA 2.015 56.592 54.840 -0.439 0.000 0.745 101 L CB -0.783 41.001 42.059 -0.458 0.000 0.898 101 L HN 0.279 nan 8.230 nan 0.000 0.433 102 A N -0.536 122.057 122.820 -0.379 0.000 1.940 102 A HA -0.281 4.039 4.320 0.000 0.000 0.219 102 A C 2.114 179.605 177.584 -0.155 0.000 1.176 102 A CA 2.164 54.042 52.037 -0.265 0.000 0.631 102 A CB -1.112 18.038 19.000 0.249 0.000 0.814 102 A HN 0.717 nan 8.150 nan 0.000 0.446 103 N N -1.113 117.533 118.700 -0.090 0.000 2.272 103 N HA -0.115 4.625 4.740 0.000 0.000 0.185 103 N C 1.448 176.911 175.510 -0.077 0.000 1.014 103 N CA 1.513 54.528 53.050 -0.059 0.000 0.870 103 N CB -0.098 38.370 38.487 -0.031 0.000 0.975 103 N HN 0.509 nan 8.380 nan 0.000 0.433 104 T N 0.052 114.527 114.554 -0.132 0.000 2.866 104 T HA 0.058 4.408 4.350 0.000 0.000 0.250 104 T C 1.535 176.208 174.700 -0.045 0.000 1.033 104 T CA 0.508 62.567 62.100 -0.069 0.000 1.145 104 T CB -0.300 68.541 68.868 -0.044 0.000 0.866 104 T HN 0.192 nan 8.240 nan 0.000 0.434 105 F N 1.264 121.016 119.950 -0.330 0.000 2.202 105 F HA -0.090 4.437 4.527 -0.000 0.000 0.301 105 F C 2.744 178.330 175.800 -0.356 0.000 1.082 105 F CA 0.497 58.213 58.000 -0.472 0.000 1.313 105 F CB -0.120 38.505 39.000 -0.625 0.000 1.024 105 F HN 0.029 nan 8.300 nan 0.000 0.495 106 R N 0.894 121.361 120.500 -0.055 0.000 2.241 106 R HA -0.154 4.186 4.340 0.000 0.000 0.224 106 R C 1.634 177.883 176.300 -0.084 0.000 1.101 106 R CA 1.075 57.136 56.100 -0.066 0.000 0.995 106 R CB -0.074 30.197 30.300 -0.048 0.000 0.870 106 R HN 0.390 nan 8.270 nan 0.000 0.463 107 Q N -0.631 119.110 119.800 -0.099 0.000 2.360 107 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 107 Q C -0.458 175.456 176.000 -0.143 0.000 0.915 107 Q CA -0.051 55.695 55.803 -0.095 0.000 0.943 107 Q CB 1.202 29.902 28.738 -0.064 0.000 1.064 107 Q HN 0.068 nan 8.270 nan 0.000 0.511 108 V N 1.782 121.554 119.914 -0.236 0.000 2.406 108 V HA 0.345 4.466 4.120 0.000 0.000 0.272 108 V C 0.270 176.232 176.094 -0.221 0.000 1.043 108 V CA -0.729 61.378 62.300 -0.322 0.000 0.915 108 V CB 0.866 32.286 31.823 -0.671 0.000 0.988 108 V HN 0.194 nan 8.190 nan 0.000 0.466 109 A N 4.919 127.647 122.820 -0.153 0.000 2.462 109 A HA 0.376 4.696 4.320 0.000 0.000 0.243 109 A C 0.780 178.297 177.584 -0.111 0.000 1.076 109 A CA -0.167 51.806 52.037 -0.105 0.000 0.773 109 A CB -0.014 18.945 19.000 -0.068 0.000 1.010 109 A HN 0.943 nan 8.150 nan 0.000 0.493 110 Q N -1.352 118.396 119.800 -0.086 0.000 2.443 110 Q HA -0.208 4.132 4.340 0.000 0.000 0.337 110 Q C -0.792 175.135 176.000 -0.123 0.000 1.401 110 Q CA 1.142 56.897 55.803 -0.080 0.000 0.943 110 Q CB -1.638 27.069 28.738 -0.053 0.000 1.177 110 Q HN 0.697 nan 8.270 nan 0.000 0.394 111 L N 0.593 121.726 121.223 -0.151 0.000 2.333 111 L HA 0.534 4.874 4.340 0.000 0.000 0.280 111 L C -0.441 176.344 176.870 -0.143 0.000 1.004 111 L CA -0.963 53.753 54.840 -0.206 0.000 0.820 111 L CB 1.238 43.089 42.059 -0.347 0.000 1.247 111 L HN 0.276 nan 8.230 nan 0.000 0.416 112 H N 4.159 123.070 119.070 -0.265 0.000 2.511 112 H HA 0.291 4.847 4.556 0.000 0.000 0.328 112 H C -1.594 173.746 175.328 0.021 0.000 1.044 112 H CA -0.268 55.687 56.048 -0.155 0.000 1.212 112 H CB 0.949 30.515 29.762 -0.326 0.000 1.428 112 H HN 0.627 nan 8.280 nan 0.000 0.483 113 W N 7.755 128.759 121.300 -0.493 0.000 2.332 113 W HA 0.341 5.001 4.660 -0.000 0.000 0.306 113 W C -1.142 175.201 176.519 -0.293 0.000 1.149 113 W CA -1.402 55.771 57.345 -0.286 0.000 1.271 113 W CB 0.153 29.538 29.460 -0.125 0.000 1.243 113 W HN 0.576 nan 8.180 nan 0.000 0.459 114 I N 8.403 128.989 120.570 0.027 0.000 2.347 114 I HA 0.070 4.240 4.170 0.000 0.000 0.283 114 I C -0.419 175.541 176.117 -0.262 0.000 1.058 114 I CA -0.939 60.266 61.300 -0.158 0.000 1.202 114 I CB 0.508 38.506 38.000 -0.003 0.000 1.386 114 I HN 0.058 nan 8.210 nan 0.000 0.475 115 L N 8.758 129.666 121.223 -0.525 0.000 2.265 115 L HA 0.458 4.798 4.340 0.000 0.000 0.288 115 L C -0.416 176.311 176.870 -0.238 0.000 1.058 115 L CA -0.145 54.364 54.840 -0.552 0.000 0.809 115 L CB 1.239 42.713 42.059 -0.976 0.000 1.179 115 L HN 0.224 nan 8.230 nan 0.000 0.429 116 V N 5.165 125.014 119.914 -0.109 0.000 2.378 116 V HA 0.423 4.543 4.120 0.000 0.000 0.288 116 V C -0.024 176.089 176.094 0.032 0.000 1.016 116 V CA -0.832 61.465 62.300 -0.005 0.000 0.840 116 V CB 1.244 33.078 31.823 0.018 0.000 0.994 116 V HN 0.707 nan 8.190 nan 0.000 0.431 117 E N 2.565 122.819 120.200 0.091 0.000 2.301 117 E HA 0.212 4.562 4.350 0.000 0.000 0.275 117 E C -0.705 175.964 176.600 0.115 0.000 1.030 117 E CA -0.544 55.918 56.400 0.104 0.000 0.852 117 E CB 1.414 31.197 29.700 0.139 0.000 1.060 117 E HN 0.647 nan 8.360 nan 0.000 0.401 118 D N 2.310 122.778 120.400 0.113 0.000 2.494 118 D HA 0.362 5.002 4.640 0.000 0.000 0.217 118 D C -1.295 175.062 176.300 0.096 0.000 1.153 118 D CA -0.165 53.889 54.000 0.090 0.000 0.954 118 D CB -0.076 40.766 40.800 0.070 0.000 1.034 118 D HN 0.505 nan 8.370 nan 0.000 0.518 119 A N 1.860 124.745 122.820 0.107 0.000 2.586 119 A HA 0.622 4.942 4.320 0.000 0.000 0.291 119 A C 0.199 177.874 177.584 0.150 0.000 1.062 119 A CA -0.134 51.961 52.037 0.097 0.000 0.666 119 A CB 0.575 19.616 19.000 0.069 0.000 1.281 119 A HN 0.297 nan 8.150 nan 0.000 0.421 120 A N -0.448 122.435 122.820 0.106 0.000 2.208 120 A HA 0.617 4.937 4.320 0.000 0.000 0.209 120 A C 0.938 178.601 177.584 0.132 0.000 1.161 120 A CA 1.667 53.788 52.037 0.139 0.000 0.782 120 A CB -0.441 18.599 19.000 0.068 0.000 0.816 120 A HN 2.511 nan 8.150 nan 0.000 0.477 121 A N -0.859 121.919 122.820 -0.071 0.000 2.604 121 A HA 0.630 4.950 4.320 0.000 0.000 0.295 121 A C -0.492 176.776 177.584 -0.527 0.000 1.067 121 A CA -0.860 50.886 52.037 -0.485 0.000 0.683 121 A CB 0.671 19.535 19.000 -0.227 0.000 1.281 121 A HN 0.275 nan 8.150 nan 0.000 0.407 122 R N 0.993 121.055 120.500 -0.730 0.000 2.570 122 R HA 0.351 4.691 4.340 0.000 0.000 0.277 122 R C 0.601 176.811 176.300 -0.151 0.000 1.039 122 R CA 0.642 56.505 56.100 -0.395 0.000 1.065 122 R CB 0.530 30.481 30.300 -0.582 0.000 0.964 122 R HN 0.850 nan 8.270 nan 0.000 0.428 123 S N 1.165 116.863 115.700 -0.003 0.000 2.610 123 S HA 0.102 4.572 4.470 0.000 0.000 0.273 123 S C 0.811 175.434 174.600 0.038 0.000 1.274 123 S CA -0.889 57.314 58.200 0.006 0.000 1.023 123 S CB 1.760 64.967 63.200 0.013 0.000 0.962 123 S HN 0.635 nan 8.310 nan 0.000 0.523 124 E N 0.492 120.700 120.200 0.014 0.000 2.110 124 E HA -0.140 4.210 4.350 0.000 0.000 0.193 124 E C 1.763 178.384 176.600 0.035 0.000 0.988 124 E CA 1.037 57.450 56.400 0.023 0.000 0.804 124 E CB -0.257 29.448 29.700 0.007 0.000 0.745 124 E HN 0.720 nan 8.360 nan 0.000 0.458 125 L N 0.674 121.911 121.223 0.022 0.000 2.012 125 L HA -0.192 4.148 4.340 0.000 0.000 0.210 125 L C 2.314 179.208 176.870 0.041 0.000 1.073 125 L CA 1.127 55.981 54.840 0.023 0.000 0.748 125 L CB -0.066 41.989 42.059 -0.007 0.000 0.891 125 L HN -0.018 nan 8.230 nan 0.000 0.431 126 V N -0.958 118.961 119.914 0.009 0.000 2.548 126 V HA -0.198 3.922 4.120 0.000 0.000 0.249 126 V C 2.537 178.591 176.094 -0.067 0.000 1.055 126 V CA 1.668 63.931 62.300 -0.061 0.000 1.065 126 V CB 0.054 31.777 31.823 -0.166 0.000 0.681 126 V HN 0.441 nan 8.190 nan 0.000 0.462 127 S N -0.180 115.571 115.700 0.085 0.000 2.356 127 S HA -0.184 4.286 4.470 0.000 0.000 0.223 127 S C 2.121 176.752 174.600 0.052 0.000 1.032 127 S CA 1.478 59.759 58.200 0.135 0.000 1.005 127 S CB -0.251 63.044 63.200 0.157 0.000 0.867 127 S HN 0.538 nan 8.310 nan 0.000 0.449 128 R N 0.008 120.539 120.500 0.051 0.000 2.073 128 R HA -0.034 4.306 4.340 0.000 0.000 0.234 128 R C 2.089 178.397 176.300 0.014 0.000 1.134 128 R CA 1.533 57.651 56.100 0.030 0.000 0.952 128 R CB -0.512 29.811 30.300 0.038 0.000 0.850 128 R HN 0.403 nan 8.270 nan 0.000 0.433 129 F N 1.529 121.442 119.950 -0.061 0.000 2.069 129 F HA -0.215 4.312 4.527 0.000 0.000 0.298 129 F C 1.892 177.656 175.800 -0.060 0.000 1.113 129 F CA 1.585 59.550 58.000 -0.058 0.000 1.214 129 F CB -0.215 38.739 39.000 -0.077 0.000 0.978 129 F HN -0.091 nan 8.300 nan 0.000 0.474 130 L N -0.105 121.091 121.223 -0.046 0.000 2.083 130 L HA -0.207 4.133 4.340 0.000 0.000 0.209 130 L C 2.765 179.551 176.870 -0.140 0.000 1.083 130 L CA 1.092 55.857 54.840 -0.126 0.000 0.752 130 L CB -1.222 40.743 42.059 -0.156 0.000 0.899 130 L HN 0.279 nan 8.230 nan 0.000 0.433 131 A N 0.210 122.971 122.820 -0.098 0.000 2.019 131 A HA -0.177 4.143 4.320 0.000 0.000 0.219 131 A C 2.294 179.814 177.584 -0.108 0.000 1.164 131 A CA 1.482 53.477 52.037 -0.071 0.000 0.644 131 A CB -0.342 18.636 19.000 -0.035 0.000 0.805 131 A HN 0.409 nan 8.150 nan 0.000 0.449 132 R N -1.257 119.133 120.500 -0.184 0.000 2.308 132 R HA 0.312 4.652 4.340 0.000 0.000 0.202 132 R C 2.142 178.273 176.300 -0.281 0.000 0.898 132 R CA 0.591 56.570 56.100 -0.203 0.000 1.046 132 R CB -0.111 30.073 30.300 -0.194 0.000 1.026 132 R HN 0.402 nan 8.270 nan 0.000 0.512 133 A N 1.293 123.869 122.820 -0.406 0.000 2.024 133 A HA -0.015 4.305 4.320 0.000 0.000 0.220 133 A C 1.538 179.032 177.584 -0.151 0.000 1.164 133 A CA 1.347 53.154 52.037 -0.383 0.000 0.643 133 A CB -0.749 18.059 19.000 -0.320 0.000 0.806 133 A HN 0.431 nan 8.150 nan 0.000 0.451 134 G N -1.333 107.405 108.800 -0.103 0.000 2.298 134 G HA2 0.093 4.053 3.960 0.000 0.000 0.287 134 G HA3 0.093 4.053 3.960 0.000 0.000 0.287 134 G C -0.311 174.575 174.900 -0.024 0.000 1.075 134 G CA 0.527 45.593 45.100 -0.055 0.000 0.960 134 G HN 1.835 nan 8.290 nan 0.000 0.502 135 L N -3.328 117.897 121.223 0.002 0.000 2.591 135 L HA 0.816 5.156 4.340 0.000 0.000 0.257 135 L C -2.393 174.497 176.870 0.032 0.000 0.935 135 L CA -2.585 52.268 54.840 0.023 0.000 0.873 135 L CB 0.694 42.781 42.059 0.047 0.000 1.397 135 L HN -0.032 nan 8.230 nan 0.000 0.414 136 P HA 0.341 nan 4.420 nan 0.000 0.264 136 P C -0.590 176.604 177.300 -0.177 0.000 1.193 136 P CA 0.282 63.393 63.100 0.019 0.000 0.763 136 P CB 1.027 32.809 31.700 0.136 0.000 0.810 137 S N 1.198 116.765 115.700 -0.222 0.000 2.588 137 S HA 0.617 5.087 4.470 0.000 0.000 0.269 137 S C -0.980 173.474 174.600 -0.243 0.000 1.157 137 S CA -0.730 57.230 58.200 -0.400 0.000 0.824 137 S CB 1.572 64.666 63.200 -0.177 0.000 1.126 137 S HN 0.324 nan 8.310 nan 0.000 0.464 138 T N 1.536 115.910 114.554 -0.301 0.000 2.840 138 T HA 0.420 4.770 4.350 0.000 0.000 0.287 138 T C -1.210 173.350 174.700 -0.233 0.000 0.991 138 T CA -0.373 61.572 62.100 -0.259 0.000 0.964 138 T CB 0.690 69.167 68.868 -0.651 0.000 0.954 138 T HN 0.746 nan 8.240 nan 0.000 0.438 139 H N 4.423 123.357 119.070 -0.226 0.000 2.690 139 H HA 0.577 5.133 4.556 -0.000 0.000 0.289 139 H C -0.661 174.603 175.328 -0.107 0.000 1.089 139 H CA -0.705 55.239 56.048 -0.174 0.000 1.299 139 H CB 0.286 29.983 29.762 -0.110 0.000 1.405 139 H HN 0.398 nan 8.280 nan 0.000 0.463 140 L N 4.319 125.602 121.223 0.100 0.000 2.286 140 L HA 0.478 4.818 4.340 0.000 0.000 0.265 140 L C -0.658 176.303 176.870 0.151 0.000 1.012 140 L CA -1.131 53.734 54.840 0.043 0.000 0.818 140 L CB 2.019 44.053 42.059 -0.043 0.000 1.337 140 L HN 0.797 nan 8.230 nan 0.000 0.438 141 H N -1.187 117.873 119.070 -0.016 0.000 3.079 141 H HA 0.781 5.337 4.556 0.000 0.000 0.356 141 H C -1.659 173.674 175.328 0.008 0.000 1.221 141 H CA -1.043 55.004 56.048 -0.002 0.000 1.185 141 H CB 1.948 31.692 29.762 -0.029 0.000 1.882 141 H HN 0.421 nan 8.280 nan 0.000 0.543 142 V N 2.900 122.809 119.914 -0.009 0.000 2.871 142 V HA 0.414 4.534 4.120 0.000 0.000 0.283 142 V C -2.979 173.133 176.094 0.030 0.000 1.422 142 V CA -1.379 60.896 62.300 -0.042 0.000 0.943 142 V CB 2.676 34.467 31.823 -0.055 0.000 1.125 142 V HN 0.908 nan 8.190 nan 0.000 0.440 143 P HA 0.313 nan 4.420 nan 0.000 0.278 143 P C -0.510 176.796 177.300 0.010 0.000 1.238 143 P CA 0.053 63.173 63.100 0.034 0.000 0.794 143 P CB 1.219 32.944 31.700 0.041 0.000 0.955 144 T N 4.664 119.216 114.554 -0.004 0.000 2.728 144 T HA 0.317 4.667 4.350 0.000 0.000 0.296 144 T C -2.095 172.595 174.700 -0.018 0.000 0.940 144 T CA -1.041 61.047 62.100 -0.019 0.000 1.013 144 T CB -0.287 68.554 68.868 -0.045 0.000 0.912 144 T HN 0.329 nan 8.240 nan 0.000 0.484 145 P HA 0.098 nan 4.420 nan 0.000 0.266 145 P C -0.175 177.115 177.300 -0.016 0.000 1.186 145 P CA -0.428 62.667 63.100 -0.009 0.000 0.767 145 P CB 0.410 32.107 31.700 -0.005 0.000 0.820 146 R N 3.153 123.645 120.500 -0.013 0.000 3.236 146 R HA 0.080 4.420 4.340 0.000 0.000 0.350 146 R C 0.594 176.882 176.300 -0.021 0.000 0.770 146 R CA 1.244 57.334 56.100 -0.017 0.000 1.049 146 R CB -0.855 29.438 30.300 -0.011 0.000 0.909 146 R HN 0.447 nan 8.270 nan 0.000 0.381 153 L N 0.628 121.812 121.223 -0.064 0.000 2.386 153 L HA 0.545 4.885 4.340 0.000 0.000 0.271 153 L C -2.020 174.806 176.870 -0.073 0.000 0.993 153 L CA -2.099 52.706 54.840 -0.058 0.000 0.819 153 L CB 2.073 44.104 42.059 -0.046 0.000 1.294 153 L HN -0.040 nan 8.230 nan 0.000 0.414 154 P HA 0.071 nan 4.420 nan 0.000 0.266 154 P C -0.863 176.379 177.300 -0.097 0.000 1.193 154 P CA -0.172 62.879 63.100 -0.083 0.000 0.770 154 P CB 0.331 31.985 31.700 -0.077 0.000 0.836 155 R N 1.363 121.795 120.500 -0.112 0.000 2.748 155 R HA 0.726 5.066 4.340 0.000 0.000 0.283 155 R C -0.024 176.207 176.300 -0.114 0.000 1.507 155 R CA -0.567 55.450 56.100 -0.139 0.000 1.666 155 R CB 0.071 30.237 30.300 -0.223 0.000 1.237 155 R HN 0.358 nan 8.270 nan 0.000 0.633 156 A N -0.131 122.625 122.820 -0.107 0.000 2.385 156 A HA 0.046 4.366 4.320 0.000 0.000 0.214 156 A C 1.051 178.547 177.584 -0.147 0.000 2.805 156 A CA -0.171 51.805 52.037 -0.102 0.000 1.499 156 A CB -0.142 18.802 19.000 -0.093 0.000 0.442 156 A HN 0.301 nan 8.150 nan 0.000 0.525 157 T N 0.828 115.295 114.554 -0.145 0.000 2.684 157 T HA -0.143 4.207 4.350 0.000 0.000 0.267 157 T C 1.703 176.370 174.700 -0.055 0.000 1.036 157 T CA 2.186 64.200 62.100 -0.143 0.000 1.148 157 T CB -0.153 68.674 68.868 -0.069 0.000 0.863 157 T HN 0.511 nan 8.240 nan 0.000 0.436 158 E N 1.150 121.333 120.200 -0.028 0.000 2.077 158 E HA -0.109 4.241 4.350 0.000 0.000 0.193 158 E C 2.456 179.065 176.600 0.015 0.000 0.989 158 E CA 1.020 57.422 56.400 0.004 0.000 0.800 158 E CB -0.304 29.395 29.700 -0.001 0.000 0.746 158 E HN 0.433 nan 8.360 nan 0.000 0.452 159 Q N 0.110 119.909 119.800 -0.001 0.000 2.079 159 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 159 Q C 2.073 178.101 176.000 0.047 0.000 0.974 159 Q CA 1.229 57.045 55.803 0.021 0.000 0.840 159 Q CB -0.091 28.658 28.738 0.019 0.000 0.898 159 Q HN 0.175 nan 8.270 nan 0.000 0.430 160 R N 0.289 120.793 120.500 0.006 0.000 2.096 160 R HA -0.035 4.305 4.340 0.000 0.000 0.235 160 R C 1.692 178.115 176.300 0.204 0.000 1.127 160 R CA 1.189 57.330 56.100 0.069 0.000 0.968 160 R CB -0.340 29.810 30.300 -0.250 0.000 0.861 160 R HN 0.303 nan 8.270 nan 0.000 0.440 161 N N 1.110 119.914 118.700 0.173 0.000 2.223 161 N HA -0.113 4.627 4.740 0.000 0.000 0.185 161 N C 1.666 177.281 175.510 0.174 0.000 1.016 161 N CA 1.370 54.544 53.050 0.206 0.000 0.863 161 N CB -0.249 38.335 38.487 0.162 0.000 0.983 161 N HN 0.224 nan 8.380 nan 0.000 0.429 162 A N 0.511 123.412 122.820 0.135 0.000 1.972 162 A HA 0.001 4.321 4.320 0.000 0.000 0.219 162 A C 2.350 180.054 177.584 0.199 0.000 1.169 162 A CA 1.812 53.927 52.037 0.130 0.000 0.635 162 A CB -1.004 18.039 19.000 0.071 0.000 0.810 162 A HN 0.354 nan 8.150 nan 0.000 0.446 163 G N -0.334 108.592 108.800 0.210 0.000 2.403 163 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 163 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 163 G C 1.545 176.635 174.900 0.316 0.000 1.154 163 G CA 0.887 46.145 45.100 0.263 0.000 0.784 163 G HN 0.422 nan 8.290 nan 0.000 0.538 164 L N 0.645 122.041 121.223 0.288 0.000 2.017 164 L HA -0.052 4.288 4.340 0.000 0.000 0.208 164 L C 3.430 180.415 176.870 0.191 0.000 1.073 164 L CA 1.101 56.090 54.840 0.248 0.000 0.745 164 L CB -0.454 41.760 42.059 0.259 0.000 0.894 164 L HN 0.300 nan 8.230 nan 0.000 0.432 165 A N -0.638 122.293 122.820 0.186 0.000 1.908 165 A HA -0.289 4.031 4.320 0.000 0.000 0.218 165 A C 2.014 179.687 177.584 0.148 0.000 1.181 165 A CA 1.747 53.867 52.037 0.139 0.000 0.627 165 A CB -1.126 17.951 19.000 0.127 0.000 0.818 165 A HN 0.647 nan 8.150 nan 0.000 0.445 166 W N 0.052 121.388 121.300 0.059 0.000 2.358 166 W HA -0.129 4.531 4.660 0.000 0.000 0.303 166 W C 1.665 178.219 176.519 0.058 0.000 1.208 166 W CA 1.668 59.049 57.345 0.059 0.000 1.274 166 W CB -0.285 29.221 29.460 0.077 0.000 1.138 166 W HN 0.268 nan 8.180 nan 0.000 0.515 167 L N 1.360 122.685 121.223 0.170 0.000 2.046 167 L HA -0.109 4.231 4.340 0.000 0.000 0.208 167 L C 2.488 179.276 176.870 -0.137 0.000 1.077 167 L CA 1.931 56.730 54.840 -0.068 0.000 0.747 167 L CB -0.949 41.115 42.059 0.008 0.000 0.896 167 L HN -0.044 nan 8.230 nan 0.000 0.432 168 R N -1.515 118.947 120.500 -0.063 0.000 2.235 168 R HA -0.089 4.251 4.340 0.000 0.000 0.213 168 R C 2.060 178.314 176.300 -0.076 0.000 1.059 168 R CA 0.499 56.569 56.100 -0.050 0.000 0.997 168 R CB -0.090 30.206 30.300 -0.006 0.000 0.884 168 R HN 0.460 nan 8.270 nan 0.000 0.462 169 Q N 0.334 120.039 119.800 -0.159 0.000 2.123 169 Q HA -0.067 4.273 4.340 0.000 0.000 0.196 169 Q C 1.942 177.758 176.000 -0.307 0.000 0.958 169 Q CA 0.987 56.670 55.803 -0.201 0.000 0.841 169 Q CB 0.088 28.700 28.738 -0.211 0.000 0.915 169 Q HN 0.026 nan 8.270 nan 0.000 0.455 170 R N 0.090 120.268 120.500 -0.537 0.000 2.091 170 R HA -0.097 4.243 4.340 0.000 0.000 0.238 170 R C 0.098 176.123 176.300 -0.458 0.000 1.136 170 R CA 1.329 57.045 56.100 -0.640 0.000 0.959 170 R CB -0.296 29.404 30.300 -1.000 0.000 0.856 170 R HN 0.247 nan 8.270 nan 0.000 0.437 171 H N -0.822 118.087 119.070 -0.268 0.000 2.595 171 H HA 0.414 4.970 4.556 0.000 0.000 0.346 171 H C -0.127 175.140 175.328 -0.102 0.000 1.181 171 H CA -0.505 55.450 56.048 -0.154 0.000 1.242 171 H CB 1.191 30.874 29.762 -0.131 0.000 1.652 171 H HN 0.243 nan 8.280 nan 0.000 0.548 172 Q N -0.402 119.436 119.800 0.064 0.000 3.022 172 Q HA 0.251 4.591 4.340 0.000 0.000 0.313 172 Q C -0.502 175.555 176.000 0.095 0.000 1.018 172 Q CA -0.967 54.869 55.803 0.056 0.000 0.799 172 Q CB 1.124 29.876 28.738 0.024 0.000 1.498 172 Q HN 0.701 nan 8.270 nan 0.000 0.494 173 H N 0.936 120.004 119.070 -0.003 0.000 2.832 173 H HA 0.015 4.572 4.556 0.000 0.000 0.297 173 H C 0.655 175.984 175.328 0.001 0.000 1.103 173 H CA 0.538 56.584 56.048 -0.002 0.000 1.201 173 H CB -0.137 29.621 29.762 -0.007 0.000 1.291 173 H HN 0.510 nan 8.280 nan 0.000 0.614 174 Q N -0.580 119.198 119.800 -0.037 0.000 2.843 174 Q HA 0.090 4.430 4.340 0.000 0.000 0.326 174 Q C 0.633 176.567 176.000 -0.110 0.000 1.140 174 Q CA 0.035 55.804 55.803 -0.057 0.000 0.606 174 Q CB 0.470 29.196 28.738 -0.019 0.000 4.882 174 Q HN 0.222 nan 8.270 nan 0.000 0.366 175 R N -1.169 119.295 120.500 -0.061 0.000 2.492 175 R HA 0.414 4.754 4.340 0.000 0.000 0.219 175 R C -0.327 175.956 176.300 -0.027 0.000 0.886 175 R CA 0.648 56.712 56.100 -0.060 0.000 1.003 175 R CB 0.555 30.829 30.300 -0.044 0.000 1.345 175 R HN 0.538 nan 8.270 nan 0.000 0.631 176 A N 2.668 125.487 122.820 -0.002 0.000 2.252 176 A HA 0.480 4.800 4.320 0.000 0.000 0.309 176 A C -0.462 177.163 177.584 0.068 0.000 1.285 176 A CA -0.350 51.702 52.037 0.026 0.000 0.900 176 A CB 0.347 19.365 19.000 0.029 0.000 1.157 176 A HN 0.213 nan 8.150 nan 0.000 0.536 177 Q N 2.635 122.470 119.800 0.059 0.000 2.556 177 Q HA 0.209 4.549 4.340 0.000 0.000 0.301 177 Q C -3.089 172.930 176.000 0.032 0.000 0.768 177 Q CA -0.920 54.920 55.803 0.063 0.000 1.054 177 Q CB 0.062 28.796 28.738 -0.007 0.000 1.425 177 Q HN 0.549 nan 8.270 nan 0.000 0.378 178 P HA 0.682 nan 4.420 nan 0.000 0.282 178 P C 0.078 177.447 177.300 0.115 0.000 1.249 178 P CA 0.365 63.508 63.100 0.072 0.000 0.806 178 P CB 1.706 33.446 31.700 0.067 0.000 0.984 179 G N -0.435 108.433 108.800 0.113 0.000 2.361 179 G HA2 0.345 4.305 3.960 0.000 0.000 0.305 179 G HA3 0.345 4.305 3.960 0.000 0.000 0.305 179 G C -2.162 172.839 174.900 0.169 0.000 1.367 179 G CA -0.193 45.016 45.100 0.182 0.000 0.951 179 G HN 0.662 nan 8.290 nan 0.000 0.615 180 V N 0.008 120.065 119.914 0.238 0.000 3.087 180 V HA 0.880 5.000 4.120 0.000 0.000 0.306 180 V C -1.082 175.195 176.094 0.305 0.000 1.187 180 V CA -0.286 62.145 62.300 0.219 0.000 0.999 180 V CB 1.906 33.837 31.823 0.179 0.000 1.049 180 V HN 1.692 nan 8.190 nan 0.000 0.431 181 L N 3.548 124.923 121.223 0.253 0.000 2.371 181 L HA 1.000 5.340 4.340 0.000 0.000 0.262 181 L C -1.073 175.909 176.870 0.187 0.000 1.006 181 L CA -0.683 54.301 54.840 0.240 0.000 0.818 181 L CB 2.026 44.136 42.059 0.084 0.000 1.354 181 L HN 0.780 nan 8.230 nan 0.000 0.415 182 F N -0.603 119.233 119.950 -0.189 0.000 2.626 182 F HA 0.782 5.309 4.527 0.000 0.000 0.311 182 F C -1.833 173.725 175.800 -0.404 0.000 1.088 182 F CA -1.793 56.044 58.000 -0.272 0.000 0.949 182 F CB 1.223 40.261 39.000 0.063 0.000 1.322 182 F HN 0.286 nan 8.300 nan 0.000 0.461 183 F N 2.187 122.074 119.950 -0.106 0.000 2.361 183 F HA 0.722 5.249 4.527 -0.000 0.000 0.364 183 F C 0.244 175.992 175.800 -0.087 0.000 1.120 183 F CA -0.905 56.993 58.000 -0.171 0.000 1.102 183 F CB 1.425 40.339 39.000 -0.144 0.000 1.183 183 F HN 0.844 nan 8.300 nan 0.000 0.476 184 A N 3.421 126.227 122.820 -0.023 0.000 2.323 184 A HA 0.487 4.807 4.320 0.000 0.000 0.305 184 A C -0.579 177.154 177.584 0.248 0.000 1.275 184 A CA -0.870 51.295 52.037 0.214 0.000 0.804 184 A CB 0.145 19.189 19.000 0.074 0.000 1.152 184 A HN 0.569 nan 8.150 nan 0.000 0.487 185 D N 1.763 122.302 120.400 0.232 0.000 2.400 185 D HA 0.064 4.704 4.640 0.000 0.000 0.238 185 D C 0.763 177.177 176.300 0.191 0.000 1.157 185 D CA 0.377 54.485 54.000 0.179 0.000 0.889 185 D CB 0.905 41.791 40.800 0.143 0.000 1.199 185 D HN 0.690 nan 8.370 nan 0.000 0.436 186 D N -0.493 119.999 120.400 0.153 0.000 2.392 186 D HA -0.158 4.482 4.640 0.000 0.000 0.228 186 D C 0.551 176.891 176.300 0.066 0.000 1.003 186 D CA 0.546 54.613 54.000 0.113 0.000 0.917 186 D CB -0.244 40.594 40.800 0.063 0.000 0.890 186 D HN 0.519 nan 8.370 nan 0.000 0.532 187 D N -1.710 118.744 120.400 0.091 0.000 2.441 187 D HA 0.021 4.661 4.640 0.000 0.000 0.210 187 D C -0.059 176.292 176.300 0.085 0.000 1.102 187 D CA -0.523 53.521 54.000 0.073 0.000 0.840 187 D CB -0.536 40.317 40.800 0.088 0.000 0.990 187 D HN 0.054 nan 8.370 nan 0.000 0.505 188 N N 0.077 118.838 118.700 0.103 0.000 2.508 188 N HA 0.208 4.948 4.740 0.000 0.000 0.264 188 N C -0.735 174.837 175.510 0.103 0.000 1.216 188 N CA 0.125 53.203 53.050 0.047 0.000 0.943 188 N CB 0.903 39.361 38.487 -0.048 0.000 1.113 188 N HN -0.040 nan 8.380 nan 0.000 0.447 189 T N 2.028 116.623 114.554 0.069 0.000 2.749 189 T HA 0.264 4.614 4.350 0.000 0.000 0.287 189 T C -0.939 173.863 174.700 0.170 0.000 0.970 189 T CA -0.186 62.015 62.100 0.168 0.000 0.980 189 T CB 0.094 69.052 68.868 0.148 0.000 0.924 189 T HN 0.239 nan 8.240 nan 0.000 0.456 190 Y N 1.307 121.761 120.300 0.257 0.000 2.377 190 Y HA 0.508 5.059 4.550 0.000 0.000 0.339 190 Y C 0.739 176.796 175.900 0.262 0.000 1.011 190 Y CA -0.734 57.507 58.100 0.235 0.000 1.093 190 Y CB 1.772 40.412 38.460 0.300 0.000 1.201 190 Y HN 0.542 nan 8.280 nan 0.000 0.455 191 S N 2.942 118.815 115.700 0.288 0.000 2.554 191 S HA 0.293 4.763 4.470 0.000 0.000 0.278 191 S C 0.978 175.701 174.600 0.206 0.000 1.242 191 S CA -0.603 57.740 58.200 0.239 0.000 1.051 191 S CB 0.488 63.764 63.200 0.127 0.000 0.986 191 S HN 0.807 nan 8.310 nan 0.000 0.502 192 L N 3.626 125.006 121.223 0.261 0.000 2.191 192 L HA -0.071 4.269 4.340 0.000 0.000 0.212 192 L C 2.308 179.311 176.870 0.221 0.000 1.103 192 L CA 1.218 56.273 54.840 0.357 0.000 0.769 192 L CB -0.452 41.724 42.059 0.194 0.000 0.908 192 L HN 0.763 nan 8.230 nan 0.000 0.438 193 E N 0.052 120.281 120.200 0.049 0.000 2.204 193 E HA -0.209 4.141 4.350 0.000 0.000 0.195 193 E C 2.136 178.623 176.600 -0.188 0.000 0.990 193 E CA 0.562 56.934 56.400 -0.046 0.000 0.821 193 E CB -0.040 29.624 29.700 -0.060 0.000 0.750 193 E HN 0.356 nan 8.360 nan 0.000 0.477 194 L N 0.282 121.289 121.223 -0.360 0.000 2.362 194 L HA -0.081 4.259 4.340 0.000 0.000 0.219 194 L C 1.232 177.589 176.870 -0.855 0.000 1.134 194 L CA 1.365 55.776 54.840 -0.713 0.000 0.807 194 L CB -0.279 41.254 42.059 -0.877 0.000 0.927 194 L HN 0.131 nan 8.230 nan 0.000 0.447 195 F N -0.535 119.221 119.950 -0.324 0.000 2.473 195 F HA -0.062 4.465 4.527 0.000 0.000 0.294 195 F C 2.664 178.319 175.800 -0.242 0.000 1.103 195 F CA 0.571 58.366 58.000 -0.341 0.000 1.442 195 F CB -0.180 38.651 39.000 -0.281 0.000 1.097 195 F HN 0.143 nan 8.300 nan 0.000 0.547 196 Q N 0.486 120.259 119.800 -0.046 0.000 2.245 196 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 196 Q C 1.868 177.822 176.000 -0.077 0.000 0.955 196 Q CA 1.000 56.779 55.803 -0.041 0.000 0.870 196 Q CB 0.136 28.856 28.738 -0.029 0.000 0.945 196 Q HN 0.289 nan 8.270 nan 0.000 0.461 197 E N 0.607 120.712 120.200 -0.158 0.000 2.072 197 E HA -0.170 4.180 4.350 0.000 0.000 0.190 197 E C 2.016 178.573 176.600 -0.071 0.000 0.982 197 E CA 1.517 57.834 56.400 -0.138 0.000 0.803 197 E CB -0.197 29.355 29.700 -0.247 0.000 0.755 197 E HN 0.629 nan 8.360 nan 0.000 0.453 198 M N -0.312 119.196 119.600 -0.153 0.000 2.506 198 M HA 0.165 4.645 4.480 0.000 0.000 0.260 198 M C 2.060 178.384 176.300 0.041 0.000 1.104 198 M CA 0.795 56.107 55.300 0.020 0.000 1.112 198 M CB -0.032 32.542 32.600 -0.043 0.000 1.401 198 M HN -0.180 nan 8.290 nan 0.000 0.473 199 R N 2.456 122.953 120.500 -0.005 0.000 2.103 199 R HA -0.093 4.247 4.340 0.000 0.000 0.242 199 R C 0.985 177.312 176.300 0.044 0.000 1.142 199 R CA 2.159 58.272 56.100 0.021 0.000 0.960 199 R CB -1.014 29.289 30.300 0.005 0.000 0.858 199 R HN 0.609 nan 8.270 nan 0.000 0.439 200 T N -1.447 113.134 114.554 0.044 0.000 3.540 200 T HA 0.273 4.623 4.350 0.000 0.000 0.269 200 T C -0.544 174.202 174.700 0.077 0.000 1.481 200 T CA -0.578 61.554 62.100 0.052 0.000 1.224 200 T CB 0.269 69.160 68.868 0.039 0.000 1.192 200 T HN -0.023 nan 8.240 nan 0.000 0.756 201 T N 2.211 116.822 114.554 0.096 0.000 2.758 201 T HA 0.393 4.743 4.350 0.000 0.000 0.285 201 T C 1.049 175.806 174.700 0.094 0.000 0.981 201 T CA -0.870 61.300 62.100 0.118 0.000 0.965 201 T CB 1.829 70.796 68.868 0.165 0.000 0.927 201 T HN 0.393 nan 8.240 nan 0.000 0.448 202 R N 1.599 122.148 120.500 0.081 0.000 2.105 202 R HA 0.161 4.501 4.340 0.000 0.000 0.214 202 R C 1.193 177.529 176.300 0.060 0.000 1.091 202 R CA 0.759 56.896 56.100 0.062 0.000 1.007 202 R CB 0.194 30.523 30.300 0.049 0.000 0.912 202 R HN 0.310 nan 8.270 nan 0.000 0.450 203 K N -0.776 119.665 120.400 0.069 0.000 2.831 203 K HA 0.290 4.610 4.320 0.000 0.000 0.251 203 K C -0.421 176.229 176.600 0.084 0.000 1.221 203 K CA 0.246 56.569 56.287 0.059 0.000 0.976 203 K CB 0.572 33.100 32.500 0.047 0.000 1.745 203 K HN -0.224 nan 8.250 nan 0.000 0.414 204 V N 1.225 121.195 119.914 0.093 0.000 2.577 204 V HA 0.468 4.588 4.120 0.000 0.000 0.303 204 V C -0.974 175.205 176.094 0.142 0.000 1.042 204 V CA -0.881 61.493 62.300 0.123 0.000 0.872 204 V CB 1.859 33.715 31.823 0.056 0.000 0.998 204 V HN 0.285 nan 8.190 nan 0.000 0.423 205 S N 2.893 118.703 115.700 0.182 0.000 2.608 205 S HA 0.866 5.336 4.470 0.000 0.000 0.291 205 S C -0.356 174.251 174.600 0.011 0.000 1.146 205 S CA -0.616 57.692 58.200 0.181 0.000 1.043 205 S CB 1.958 65.372 63.200 0.357 0.000 1.037 205 S HN 0.927 nan 8.310 nan 0.000 0.520 206 V N -0.127 119.796 119.914 0.014 0.000 3.078 206 V HA 1.021 5.141 4.120 0.000 0.000 0.311 206 V C -1.662 174.447 176.094 0.026 0.000 1.138 206 V CA -1.004 61.195 62.300 -0.169 0.000 1.007 206 V CB 1.302 33.141 31.823 0.027 0.000 1.045 206 V HN 1.104 nan 8.190 nan 0.000 0.432 207 W N 0.723 122.105 121.300 0.136 0.000 2.989 207 W HA 0.887 5.547 4.660 0.000 0.000 0.344 207 W C -3.461 173.090 176.519 0.053 0.000 1.233 207 W CA -2.092 55.280 57.345 0.046 0.000 1.187 207 W CB 0.170 29.622 29.460 -0.013 0.000 1.443 207 W HN 0.476 nan 8.180 nan 0.000 0.573 208 P HA 0.271 nan 4.420 nan 0.000 0.271 208 P C -0.836 176.581 177.300 0.195 0.000 1.218 208 P CA -0.031 63.176 63.100 0.179 0.000 0.780 208 P CB 0.961 32.676 31.700 0.024 0.000 0.901 209 V N 2.898 122.920 119.914 0.180 0.000 2.443 209 V HA 0.509 4.629 4.120 0.000 0.000 0.293 209 V C 0.688 176.861 176.094 0.131 0.000 1.021 209 V CA -0.583 61.794 62.300 0.129 0.000 0.848 209 V CB 1.499 33.454 31.823 0.219 0.000 0.998 209 V HN 0.712 nan 8.190 nan 0.000 0.424 210 G N 3.647 112.429 108.800 -0.030 0.000 2.503 210 G HA2 0.513 4.473 3.960 0.000 0.000 0.257 210 G HA3 0.513 4.473 3.960 0.000 0.000 0.257 210 G C 0.161 175.239 174.900 0.296 0.000 1.214 210 G CA -0.601 44.587 45.100 0.146 0.000 0.839 210 G HN 1.070 nan 8.290 nan 0.000 0.559 211 L N -1.189 120.221 121.223 0.311 0.000 3.713 211 L HA -0.157 4.183 4.340 0.000 0.000 0.499 211 L C -0.096 176.891 176.870 0.196 0.000 1.281 211 L CA -0.142 54.847 54.840 0.247 0.000 0.796 211 L CB -2.063 40.159 42.059 0.273 0.000 1.535 211 L HN 0.501 nan 8.230 nan 0.000 0.851 212 V N -0.835 119.175 119.914 0.161 0.000 3.087 212 V HA 0.835 4.955 4.120 0.000 0.000 0.306 212 V C 1.030 177.171 176.094 0.077 0.000 1.187 212 V CA 0.616 62.974 62.300 0.097 0.000 0.999 212 V CB 2.039 33.964 31.823 0.170 0.000 1.049 212 V HN 0.794 nan 8.190 nan 0.000 0.431 213 G N 3.317 112.131 108.800 0.024 0.000 2.176 213 G HA2 0.073 4.033 3.960 0.000 0.000 0.252 213 G HA3 0.073 4.033 3.960 0.000 0.000 0.252 213 G C 1.550 176.469 174.900 0.032 0.000 1.024 213 G CA 1.075 46.206 45.100 0.051 0.000 0.755 213 G HN 2.672 nan 8.290 nan 0.000 0.507 214 G N -1.742 107.061 108.800 0.005 0.000 2.184 214 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 214 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 214 G C 0.504 175.415 174.900 0.018 0.000 0.975 214 G CA 1.379 46.482 45.100 0.005 0.000 0.642 214 G HN 1.067 nan 8.290 nan 0.000 0.536 215 R N -1.252 119.265 120.500 0.028 0.000 2.875 215 R HA 0.628 4.968 4.340 0.000 0.000 0.251 215 R C 1.299 177.629 176.300 0.051 0.000 1.123 215 R CA -0.928 55.181 56.100 0.015 0.000 1.064 215 R CB 0.733 31.019 30.300 -0.023 0.000 1.205 215 R HN 0.083 nan 8.270 nan 0.000 0.503 216 R N -0.094 120.431 120.500 0.041 0.000 2.237 216 R HA -0.051 4.289 4.340 0.000 0.000 0.219 216 R C -0.099 176.380 176.300 0.299 0.000 1.080 216 R CA 1.376 57.580 56.100 0.173 0.000 0.995 216 R CB -0.068 30.378 30.300 0.244 0.000 0.875 216 R HN 0.535 nan 8.270 nan 0.000 0.462 217 Y N -3.571 116.835 120.300 0.176 0.000 2.925 217 Y HA 0.485 5.035 4.550 0.000 0.000 0.349 217 Y C -1.864 174.174 175.900 0.231 0.000 1.342 217 Y CA -1.565 56.626 58.100 0.152 0.000 1.093 217 Y CB 1.119 39.617 38.460 0.062 0.000 1.571 217 Y HN -0.273 nan 8.280 nan 0.000 0.438 218 E N 0.512 120.987 120.200 0.457 0.000 2.343 218 E HA 0.624 4.974 4.350 0.000 0.000 0.286 218 E C -1.986 174.862 176.600 0.413 0.000 0.915 218 E CA -1.075 55.585 56.400 0.434 0.000 0.784 218 E CB 2.534 32.432 29.700 0.330 0.000 1.251 218 E HN 0.688 nan 8.360 nan 0.000 0.407 219 R N 1.501 122.239 120.500 0.397 0.000 2.561 219 R HA 0.468 4.808 4.340 0.000 0.000 0.266 219 R C -3.250 173.149 176.300 0.164 0.000 1.091 219 R CA -1.793 54.449 56.100 0.238 0.000 0.927 219 R CB 0.274 30.653 30.300 0.132 0.000 1.240 219 R HN 0.165 nan 8.270 nan 0.000 0.449 220 P HA 0.039 nan 4.420 nan 0.000 0.268 220 P C -0.524 176.652 177.300 -0.207 0.000 1.208 220 P CA -0.372 62.557 63.100 -0.285 0.000 0.777 220 P CB 0.492 31.855 31.700 -0.562 0.000 0.875 221 L N 2.880 123.938 121.223 -0.276 0.000 2.261 221 L HA 0.157 4.497 4.340 0.000 0.000 0.289 221 L C -0.166 176.600 176.870 -0.173 0.000 1.059 221 L CA -0.180 54.568 54.840 -0.154 0.000 0.816 221 L CB 0.501 42.498 42.059 -0.103 0.000 1.191 221 L HN 0.122 nan 8.230 nan 0.000 0.431 222 V N 3.614 123.459 119.914 -0.114 0.000 2.299 222 V HA 0.156 4.276 4.120 0.000 0.000 0.255 222 V C 0.470 176.525 176.094 -0.064 0.000 1.100 222 V CA -0.578 61.667 62.300 -0.092 0.000 0.938 222 V CB 0.814 32.599 31.823 -0.064 0.000 1.139 222 V HN 0.612 nan 8.190 nan 0.000 0.490 223 E N 4.829 124.990 120.200 -0.065 0.000 2.046 223 E HA 0.289 4.639 4.350 0.000 0.000 0.279 223 E C 0.631 177.210 176.600 -0.034 0.000 0.989 223 E CA 0.041 56.415 56.400 -0.044 0.000 0.798 223 E CB -0.063 29.612 29.700 -0.042 0.000 1.086 223 E HN 0.507 nan 8.360 nan 0.000 0.399 224 N N 3.977 122.661 118.700 -0.026 0.000 2.783 224 N HA -0.217 4.523 4.740 0.000 0.000 0.247 224 N C 0.417 175.917 175.510 -0.018 0.000 1.089 224 N CA 1.231 54.270 53.050 -0.019 0.000 0.690 224 N CB -1.124 37.354 38.487 -0.016 0.000 0.991 224 N HN 0.879 nan 8.380 nan 0.000 0.552 225 G N -1.265 107.523 108.800 -0.021 0.000 2.159 225 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 225 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 225 G C -0.154 174.735 174.900 -0.019 0.000 0.977 225 G CA 0.957 46.048 45.100 -0.015 0.000 0.652 225 G HN 0.446 nan 8.290 nan 0.000 0.531 226 K N -0.143 120.236 120.400 -0.034 0.000 2.426 226 K HA 0.644 4.964 4.320 0.000 0.000 0.251 226 K C -0.119 176.430 176.600 -0.086 0.000 0.941 226 K CA -0.829 55.432 56.287 -0.043 0.000 0.808 226 K CB 2.516 34.997 32.500 -0.031 0.000 1.265 226 K HN 0.116 nan 8.250 nan 0.000 0.432 227 V N 2.639 122.484 119.914 -0.115 0.000 2.455 227 V HA 0.117 4.237 4.120 0.000 0.000 0.273 227 V C 0.924 176.888 176.094 -0.216 0.000 1.045 227 V CA -0.240 61.919 62.300 -0.236 0.000 0.976 227 V CB 0.811 32.437 31.823 -0.329 0.000 0.993 227 V HN 0.641 nan 8.190 nan 0.000 0.475 228 V N 1.794 121.566 119.914 -0.236 0.000 3.329 228 V HA 0.771 4.891 4.120 0.000 0.000 0.317 228 V C 0.374 176.374 176.094 -0.157 0.000 1.495 228 V CA 0.392 62.604 62.300 -0.146 0.000 1.105 228 V CB 0.291 32.066 31.823 -0.079 0.000 0.985 228 V HN 0.876 nan 8.190 nan 0.000 0.475 229 G N -0.673 107.923 108.800 -0.340 0.000 2.698 229 G HA2 0.570 4.530 3.960 0.000 0.000 0.293 229 G HA3 0.570 4.530 3.960 0.000 0.000 0.293 229 G C -2.479 172.126 174.900 -0.492 0.000 1.437 229 G CA -0.735 44.227 45.100 -0.230 0.000 0.852 229 G HN 0.224 nan 8.290 nan 0.000 0.499 230 W N 0.529 121.858 121.300 0.047 0.000 2.631 230 W HA 0.392 5.052 4.660 -0.000 0.000 0.321 230 W C -1.098 175.487 176.519 0.111 0.000 1.004 230 W CA -0.954 56.438 57.345 0.078 0.000 1.291 230 W CB 1.484 30.962 29.460 0.031 0.000 1.300 230 W HN 0.570 nan 8.180 nan 0.000 0.422 231 Y N 5.220 125.643 120.300 0.204 0.000 2.627 231 Y HA 0.454 5.004 4.550 0.000 0.000 0.347 231 Y C 0.374 176.364 175.900 0.150 0.000 1.099 231 Y CA -0.051 58.137 58.100 0.146 0.000 1.408 231 Y CB -0.076 38.468 38.460 0.140 0.000 1.247 231 Y HN 0.323 nan 8.280 nan 0.000 0.506 232 T N 0.274 114.846 114.554 0.030 0.000 2.896 232 T HA 0.547 4.897 4.350 0.000 0.000 0.297 232 T C 0.442 175.109 174.700 -0.055 0.000 1.108 232 T CA -0.547 61.591 62.100 0.064 0.000 1.004 232 T CB 1.510 70.473 68.868 0.158 0.000 1.159 232 T HN 0.476 nan 8.240 nan 0.000 0.499 233 G N 0.014 108.829 108.800 0.025 0.000 3.502 233 G HA2 0.306 4.266 3.960 0.000 0.000 0.267 233 G HA3 0.306 4.266 3.960 0.000 0.000 0.267 233 G C -0.310 174.701 174.900 0.185 0.000 1.090 233 G CA -0.595 44.523 45.100 0.030 0.000 0.795 233 G HN 0.752 nan 8.290 nan 0.000 0.535 234 W N 1.695 122.973 121.300 -0.037 0.000 2.664 234 W HA 0.397 5.057 4.660 0.000 0.000 0.314 234 W C -0.558 175.942 176.519 -0.032 0.000 1.010 234 W CA -1.101 56.227 57.345 -0.030 0.000 1.306 234 W CB 0.689 30.137 29.460 -0.020 0.000 1.254 234 W HN -0.038 nan 8.180 nan 0.000 0.404 235 R N 2.901 123.040 120.500 -0.602 0.000 2.939 235 R HA -0.220 4.120 4.340 0.000 0.000 0.255 235 R C 0.600 176.653 176.300 -0.411 0.000 0.882 235 R CA 0.947 56.642 56.100 -0.675 0.000 0.658 235 R CB -2.012 27.594 30.300 -1.156 0.000 1.447 235 R HN 0.601 nan 8.270 nan 0.000 0.506 236 A N 1.067 123.750 122.820 -0.229 0.000 2.252 236 A HA -0.085 4.235 4.320 0.000 0.000 0.207 236 A C 1.687 179.175 177.584 -0.159 0.000 1.194 236 A CA 0.849 52.803 52.037 -0.138 0.000 0.809 236 A CB -0.106 18.873 19.000 -0.035 0.000 0.814 236 A HN 0.652 nan 8.150 nan 0.000 0.482 237 D N 0.884 121.159 120.400 -0.208 0.000 2.162 237 D HA -0.122 4.518 4.640 0.000 0.000 0.205 237 D C 0.891 177.057 176.300 -0.222 0.000 0.964 237 D CA 0.041 53.933 54.000 -0.180 0.000 0.847 237 D CB -0.646 40.054 40.800 -0.166 0.000 0.988 237 D HN 0.601 nan 8.370 nan 0.000 0.480 238 R N 1.615 121.954 120.500 -0.268 0.000 2.619 238 R HA 0.011 4.351 4.340 0.000 0.000 0.268 238 R C -1.843 174.246 176.300 -0.352 0.000 0.990 238 R CA -0.683 55.262 56.100 -0.258 0.000 1.092 238 R CB -0.587 29.568 30.300 -0.241 0.000 0.935 238 R HN -0.077 nan 8.270 nan 0.000 0.415 239 P HA -0.204 nan 4.420 nan 0.000 0.219 239 P C -0.321 176.450 177.300 -0.882 0.000 1.161 239 P CA 1.557 64.385 63.100 -0.454 0.000 0.909 239 P CB 0.041 31.600 31.700 -0.235 0.000 0.793 240 F N -1.763 117.837 119.950 -0.584 0.000 2.359 240 F HA 0.504 5.031 4.527 0.000 0.000 0.369 240 F C 0.359 175.546 175.800 -1.023 0.000 1.084 240 F CA -1.151 56.260 58.000 -0.982 0.000 1.096 240 F CB 0.402 39.109 39.000 -0.488 0.000 1.335 240 F HN -0.202 nan 8.300 nan 0.000 0.457 241 A N 5.323 127.263 122.820 -1.468 0.000 3.056 241 A HA 0.583 4.903 4.320 0.000 0.000 0.274 241 A C -0.248 177.256 177.584 -0.134 0.000 1.661 241 A CA -0.123 51.553 52.037 -0.601 0.000 1.363 241 A CB -0.603 18.150 19.000 -0.413 0.000 1.139 241 A HN 0.777 nan 8.150 nan 0.000 0.598 242 I N -0.174 120.392 120.570 -0.006 0.000 2.865 242 I HA 0.346 4.516 4.170 0.000 0.000 0.302 242 I C -0.945 175.344 176.117 0.287 0.000 1.140 242 I CA -0.916 60.549 61.300 0.274 0.000 1.021 242 I CB 2.207 40.466 38.000 0.433 0.000 1.233 242 I HN 0.430 nan 8.210 nan 0.000 0.427 243 D N 3.615 124.205 120.400 0.317 0.000 2.344 243 D HA 0.095 4.735 4.640 0.000 0.000 0.244 243 D C 0.912 177.429 176.300 0.362 0.000 1.134 243 D CA -0.162 54.029 54.000 0.318 0.000 0.930 243 D CB 1.336 42.331 40.800 0.324 0.000 1.175 243 D HN 0.539 nan 8.370 nan 0.000 0.437 244 M N 3.012 122.795 119.600 0.306 0.000 2.202 244 M HA -0.078 4.402 4.480 0.000 0.000 0.262 244 M C 1.430 177.778 176.300 0.081 0.000 1.063 244 M CA 1.853 57.279 55.300 0.210 0.000 1.097 244 M CB -0.390 32.251 32.600 0.068 0.000 1.382 244 M HN 0.472 nan 8.290 nan 0.000 0.413 245 A N -1.274 121.648 122.820 0.171 0.000 2.238 245 A HA 0.406 4.726 4.320 0.000 0.000 0.208 245 A C 1.872 179.620 177.584 0.275 0.000 1.177 245 A CA 0.643 52.806 52.037 0.211 0.000 0.804 245 A CB -1.142 17.903 19.000 0.075 0.000 0.823 245 A HN 0.586 nan 8.150 nan 0.000 0.482 246 G N -0.720 108.142 108.800 0.103 0.000 3.088 246 G HA2 0.417 4.377 3.960 0.000 0.000 0.217 246 G HA3 0.417 4.377 3.960 0.000 0.000 0.217 246 G C 0.151 174.489 174.900 -0.937 0.000 1.159 246 G CA 0.336 45.290 45.100 -0.244 0.000 0.760 246 G HN 0.586 nan 8.290 nan 0.000 0.550 247 F N -1.600 117.987 119.950 -0.605 0.000 2.664 247 F HA 0.882 5.409 4.527 0.000 0.000 0.317 247 F C -0.580 175.121 175.800 -0.166 0.000 1.108 247 F CA -2.050 55.543 58.000 -0.678 0.000 0.957 247 F CB 1.442 40.346 39.000 -0.159 0.000 1.365 247 F HN 0.087 nan 8.300 nan 0.000 0.475 248 A N 1.025 123.973 122.820 0.215 0.000 2.515 248 A HA 0.810 5.130 4.320 0.000 0.000 0.298 248 A C -1.987 175.846 177.584 0.414 0.000 1.059 248 A CA -0.829 51.436 52.037 0.380 0.000 0.698 248 A CB 1.713 21.015 19.000 0.504 0.000 1.289 248 A HN 0.966 nan 8.150 nan 0.000 0.404 249 V N 1.582 121.711 119.914 0.358 0.000 2.656 249 V HA 0.594 4.714 4.120 0.000 0.000 0.307 249 V C 0.672 176.882 176.094 0.194 0.000 1.051 249 V CA -0.363 62.109 62.300 0.287 0.000 0.893 249 V CB 1.817 33.850 31.823 0.350 0.000 0.999 249 V HN 1.213 nan 8.190 nan 0.000 0.426 250 S N 3.704 119.489 115.700 0.142 0.000 2.579 250 S HA 0.192 4.662 4.470 0.000 0.000 0.275 250 S C 0.893 175.534 174.600 0.068 0.000 1.345 250 S CA -0.284 57.978 58.200 0.104 0.000 1.031 250 S CB 0.849 64.094 63.200 0.075 0.000 0.892 250 S HN 0.714 nan 8.310 nan 0.000 0.529 251 L N 1.354 122.600 121.223 0.038 0.000 2.083 251 L HA -0.023 4.317 4.340 0.000 0.000 0.209 251 L C 2.630 179.457 176.870 -0.071 0.000 1.083 251 L CA 1.982 56.790 54.840 -0.052 0.000 0.752 251 L CB -1.303 40.684 42.059 -0.120 0.000 0.899 251 L HN 0.963 nan 8.230 nan 0.000 0.433 252 Q N -0.743 119.037 119.800 -0.034 0.000 2.061 252 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 252 Q C 2.117 178.105 176.000 -0.020 0.000 0.984 252 Q CA 2.481 58.266 55.803 -0.031 0.000 0.846 252 Q CB -0.521 28.211 28.738 -0.010 0.000 0.902 252 Q HN 0.407 nan 8.270 nan 0.000 0.421 253 V N 0.496 120.407 119.914 -0.005 0.000 2.343 253 V HA -0.245 3.875 4.120 0.000 0.000 0.247 253 V C 2.174 178.256 176.094 -0.019 0.000 1.051 253 V CA 1.445 63.738 62.300 -0.012 0.000 1.036 253 V CB -0.601 31.220 31.823 -0.004 0.000 0.654 253 V HN 0.405 nan 8.190 nan 0.000 0.451 254 I N -0.413 120.159 120.570 0.003 0.000 2.315 254 I HA -0.186 3.984 4.170 0.000 0.000 0.248 254 I C 2.294 178.408 176.117 -0.006 0.000 1.117 254 I CA 1.731 63.044 61.300 0.023 0.000 1.404 254 I CB -0.948 37.084 38.000 0.054 0.000 1.071 254 I HN 0.297 nan 8.210 nan 0.000 0.419 255 L N 0.590 121.793 121.223 -0.033 0.000 2.109 255 L HA -0.133 4.207 4.340 0.000 0.000 0.207 255 L C 2.579 179.449 176.870 -0.000 0.000 1.086 255 L CA 1.416 56.239 54.840 -0.028 0.000 0.760 255 L CB -0.582 41.446 42.059 -0.052 0.000 0.910 255 L HN 0.283 nan 8.230 nan 0.000 0.437 256 S N -1.430 114.267 115.700 -0.003 0.000 2.555 256 S HA -0.018 4.452 4.470 0.000 0.000 0.230 256 S C 0.888 175.480 174.600 -0.013 0.000 0.978 256 S CA 0.302 58.505 58.200 0.006 0.000 0.934 256 S CB -0.226 62.975 63.200 0.001 0.000 0.766 256 S HN 0.386 nan 8.310 nan 0.000 0.533 257 N N 2.192 120.875 118.700 -0.028 0.000 2.813 257 N HA 0.243 4.983 4.740 0.000 0.000 0.282 257 N C -2.360 173.131 175.510 -0.032 0.000 1.748 257 N CA -1.164 51.856 53.050 -0.048 0.000 0.860 257 N CB 1.657 40.087 38.487 -0.095 0.000 1.204 257 N HN 0.298 nan 8.380 nan 0.000 0.490 258 P HA -0.109 nan 4.420 nan 0.000 0.221 258 P C 0.801 178.103 177.300 0.004 0.000 1.145 258 P CA 1.067 64.167 63.100 -0.000 0.000 0.795 258 P CB 0.640 32.337 31.700 -0.005 0.000 0.775 259 K N -0.035 120.357 120.400 -0.013 0.000 2.400 259 K HA 0.217 4.537 4.320 0.000 0.000 0.194 259 K C 1.093 177.684 176.600 -0.014 0.000 1.033 259 K CA 0.131 56.412 56.287 -0.011 0.000 1.021 259 K CB -0.587 31.900 32.500 -0.022 0.000 0.808 259 K HN 0.027 nan 8.250 nan 0.000 0.505 260 A N 1.467 124.261 122.820 -0.043 0.000 2.489 260 A HA 0.288 4.608 4.320 0.000 0.000 0.289 260 A C -0.314 177.331 177.584 0.102 0.000 1.216 260 A CA 0.036 52.020 52.037 -0.089 0.000 0.883 260 A CB -0.256 18.574 19.000 -0.283 0.000 1.110 260 A HN 0.049 nan 8.150 nan 0.000 0.523 261 V N 3.545 123.522 119.914 0.105 0.000 3.130 261 V HA 0.668 4.788 4.120 0.000 0.000 0.310 261 V C -1.007 175.101 176.094 0.024 0.000 1.158 261 V CA -1.072 61.282 62.300 0.090 0.000 1.029 261 V CB 2.040 33.916 31.823 0.088 0.000 1.057 261 V HN 0.682 nan 8.190 nan 0.000 0.436 262 F N 3.146 123.134 119.950 0.064 0.000 2.438 262 F HA 0.495 5.022 4.527 0.000 0.000 0.356 262 F C 0.403 176.210 175.800 0.013 0.000 1.099 262 F CA -0.159 57.833 58.000 -0.013 0.000 1.185 262 F CB 0.863 39.757 39.000 -0.177 0.000 1.115 262 F HN 0.244 nan 8.300 nan 0.000 0.526 263 K N 2.737 123.254 120.400 0.196 0.000 2.211 263 K HA 0.282 4.602 4.320 0.000 0.000 0.275 263 K C 0.801 177.460 176.600 0.100 0.000 1.024 263 K CA -0.514 55.844 56.287 0.118 0.000 0.887 263 K CB 1.313 33.863 32.500 0.083 0.000 1.084 263 K HN 0.499 nan 8.250 nan 0.000 0.463 264 R N 2.321 122.861 120.500 0.067 0.000 2.140 264 R HA 0.066 4.406 4.340 0.000 0.000 0.213 264 R C 0.676 176.997 176.300 0.035 0.000 1.059 264 R CA 0.823 56.947 56.100 0.041 0.000 1.000 264 R CB 0.278 30.591 30.300 0.022 0.000 0.910 264 R HN 0.431 nan 8.270 nan 0.000 0.455 265 R N 0.807 121.329 120.500 0.035 0.000 2.343 265 R HA 0.042 4.382 4.340 0.000 0.000 0.202 265 R C 0.365 176.684 176.300 0.033 0.000 1.023 265 R CA 0.275 56.392 56.100 0.029 0.000 1.084 265 R CB -0.008 30.307 30.300 0.024 0.000 0.956 265 R HN 0.164 nan 8.270 nan 0.000 0.478 266 G N 0.562 109.388 108.800 0.043 0.000 2.414 266 G HA2 -0.060 3.900 3.960 0.000 0.000 0.236 266 G HA3 -0.060 3.900 3.960 0.000 0.000 0.236 266 G C 0.966 175.892 174.900 0.043 0.000 1.293 266 G CA -0.042 45.087 45.100 0.047 0.000 0.869 266 G HN 0.281 nan 8.290 nan 0.000 0.556 267 S N 1.677 117.398 115.700 0.035 0.000 2.380 267 S HA -0.157 4.313 4.470 0.000 0.000 0.217 267 S C 1.302 175.932 174.600 0.050 0.000 1.036 267 S CA 1.131 59.350 58.200 0.032 0.000 1.050 267 S CB -0.597 62.614 63.200 0.017 0.000 1.016 267 S HN 0.758 nan 8.310 nan 0.000 0.419 268 Q N 2.386 122.219 119.800 0.055 0.000 2.337 268 Q HA 0.163 4.503 4.340 0.000 0.000 0.270 268 Q C -1.843 174.254 176.000 0.162 0.000 1.002 268 Q CA -1.594 54.271 55.803 0.103 0.000 0.888 268 Q CB 0.806 29.574 28.738 0.051 0.000 1.222 268 Q HN 0.164 nan 8.270 nan 0.000 0.400 269 P HA -0.126 nan 4.420 nan 0.000 0.214 269 P C 0.011 177.427 177.300 0.194 0.000 1.163 269 P CA 1.449 64.647 63.100 0.164 0.000 0.889 269 P CB 0.082 31.854 31.700 0.120 0.000 0.790 270 G N -1.013 108.039 108.800 0.420 0.000 3.628 270 G HA2 0.409 4.370 3.960 0.000 0.000 0.328 270 G HA3 0.409 4.370 3.960 0.000 0.000 0.328 270 G C 0.007 175.152 174.900 0.407 0.000 1.200 270 G CA -0.073 45.299 45.100 0.453 0.000 1.364 270 G HN 0.175 nan 8.290 nan 0.000 0.503 271 M N 0.974 120.698 119.600 0.208 0.000 2.215 271 M HA 0.193 4.673 4.480 0.000 0.000 0.391 271 M C 1.596 177.968 176.300 0.121 0.000 0.914 271 M CA 0.017 55.388 55.300 0.118 0.000 1.035 271 M CB 0.525 33.162 32.600 0.062 0.000 1.944 271 M HN 0.398 nan 8.290 nan 0.000 0.656 272 Q N 0.705 120.592 119.800 0.145 0.000 2.135 272 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 272 Q C 1.112 177.282 176.000 0.283 0.000 0.981 272 Q CA 2.056 57.979 55.803 0.200 0.000 0.856 272 Q CB 0.087 28.914 28.738 0.148 0.000 0.902 272 Q HN 0.517 nan 8.270 nan 0.000 0.425 273 E N 0.047 120.389 120.200 0.237 0.000 2.058 273 E HA -0.183 4.167 4.350 0.000 0.000 0.194 273 E C 1.975 178.628 176.600 0.088 0.000 0.997 273 E CA 1.399 57.949 56.400 0.251 0.000 0.801 273 E CB -0.341 29.498 29.700 0.233 0.000 0.746 273 E HN 0.130 nan 8.360 nan 0.000 0.450 274 S N 0.370 116.107 115.700 0.062 0.000 2.343 274 S HA -0.208 4.262 4.470 0.000 0.000 0.219 274 S C 1.410 176.022 174.600 0.020 0.000 1.033 274 S CA 1.731 59.960 58.200 0.049 0.000 1.014 274 S CB -0.465 62.759 63.200 0.041 0.000 0.915 274 S HN 0.156 nan 8.310 nan 0.000 0.435 275 D N 0.051 120.484 120.400 0.055 0.000 2.190 275 D HA -0.084 4.556 4.640 0.000 0.000 0.200 275 D C 1.411 177.711 176.300 0.000 0.000 0.992 275 D CA 1.057 55.080 54.000 0.039 0.000 0.854 275 D CB -0.330 40.513 40.800 0.072 0.000 0.936 275 D HN 0.502 nan 8.370 nan 0.000 0.462 276 F N 0.655 120.505 119.950 -0.166 0.000 2.094 276 F HA 0.046 4.573 4.527 0.000 0.000 0.291 276 F C 1.939 177.510 175.800 -0.382 0.000 1.109 276 F CA 0.921 58.732 58.000 -0.314 0.000 1.221 276 F CB -0.409 38.316 39.000 -0.458 0.000 1.014 276 F HN -0.142 nan 8.300 nan 0.000 0.473 277 L N 0.588 121.484 121.223 -0.546 0.000 2.187 277 L HA -0.233 4.107 4.340 0.000 0.000 0.213 277 L C 2.493 178.763 176.870 -1.001 0.000 1.100 277 L CA 1.533 55.768 54.840 -1.009 0.000 0.765 277 L CB -0.785 40.402 42.059 -1.454 0.000 0.904 277 L HN 0.214 nan 8.230 nan 0.000 0.437 278 K N 0.354 120.421 120.400 -0.556 0.000 2.063 278 K HA -0.239 4.081 4.320 0.000 0.000 0.208 278 K C 2.105 178.608 176.600 -0.160 0.000 1.048 278 K CA 1.633 57.858 56.287 -0.102 0.000 0.928 278 K CB 0.016 32.535 32.500 0.031 0.000 0.713 278 K HN 0.377 nan 8.250 nan 0.000 0.442 279 Q N 0.114 119.753 119.800 -0.268 0.000 2.123 279 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 279 Q C 2.082 177.904 176.000 -0.297 0.000 0.966 279 Q CA 0.844 56.500 55.803 -0.244 0.000 0.845 279 Q CB 0.049 28.631 28.738 -0.260 0.000 0.907 279 Q HN 0.295 nan 8.270 nan 0.000 0.439 280 I N 0.546 120.833 120.570 -0.471 0.000 2.045 280 I HA -0.172 3.998 4.170 0.000 0.000 0.233 280 I C 1.763 177.741 176.117 -0.233 0.000 1.048 280 I CA 1.861 62.908 61.300 -0.422 0.000 1.313 280 I CB -1.431 36.222 38.000 -0.577 0.000 1.043 280 I HN 0.347 nan 8.210 nan 0.000 0.393 281 T N -2.163 112.266 114.554 -0.208 0.000 2.572 281 T HA 0.485 4.835 4.350 0.000 0.000 0.274 281 T C -0.141 174.628 174.700 0.115 0.000 0.949 281 T CA -0.179 61.894 62.100 -0.046 0.000 1.126 281 T CB 1.483 70.344 68.868 -0.013 0.000 1.478 281 T HN 0.328 nan 8.240 nan 0.000 0.492 282 T N -1.388 113.279 114.554 0.188 0.000 2.924 282 T HA 0.585 4.935 4.350 0.000 0.000 0.291 282 T C 1.293 176.164 174.700 0.286 0.000 1.045 282 T CA -0.348 61.912 62.100 0.266 0.000 1.015 282 T CB 1.362 70.299 68.868 0.114 0.000 1.103 282 T HN 0.441 nan 8.240 nan 0.000 0.496 283 V N 1.327 121.329 119.914 0.147 0.000 2.332 283 V HA -0.154 3.966 4.120 0.000 0.000 0.248 283 V C 2.497 178.647 176.094 0.095 0.000 1.055 283 V CA 2.101 64.469 62.300 0.113 0.000 1.038 283 V CB -1.145 30.660 31.823 -0.031 0.000 0.651 283 V HN 0.923 nan 8.190 nan 0.000 0.450 284 E N 0.056 120.289 120.200 0.056 0.000 2.333 284 E HA -0.166 4.184 4.350 0.000 0.000 0.198 284 E C 1.990 178.619 176.600 0.048 0.000 1.007 284 E CA 0.865 57.286 56.400 0.035 0.000 0.845 284 E CB -0.211 29.502 29.700 0.021 0.000 0.766 284 E HN 0.696 nan 8.360 nan 0.000 0.507 285 E N -0.093 120.154 120.200 0.078 0.000 2.452 285 E HA 0.088 4.438 4.350 0.000 0.000 0.197 285 E C -0.034 176.617 176.600 0.086 0.000 1.022 285 E CA -0.217 56.227 56.400 0.072 0.000 0.890 285 E CB 0.264 30.006 29.700 0.071 0.000 0.918 285 E HN 0.221 nan 8.360 nan 0.000 0.496 286 L N 2.351 123.643 121.223 0.115 0.000 2.499 286 L HA 0.003 4.343 4.340 0.000 0.000 0.273 286 L C 0.148 177.065 176.870 0.078 0.000 1.195 286 L CA 0.605 55.518 54.840 0.120 0.000 0.882 286 L CB 0.194 42.350 42.059 0.162 0.000 1.133 286 L HN -0.015 nan 8.230 nan 0.000 0.483 287 E N 4.919 125.173 120.200 0.090 0.000 2.028 287 E HA 0.244 4.594 4.350 0.000 0.000 0.266 287 E C -2.309 174.349 176.600 0.097 0.000 0.962 287 E CA -1.927 54.523 56.400 0.084 0.000 0.784 287 E CB 0.649 30.408 29.700 0.098 0.000 1.114 287 E HN 0.331 nan 8.360 nan 0.000 0.414 288 P HA -0.057 nan 4.420 nan 0.000 0.264 288 P C -0.465 176.897 177.300 0.104 0.000 1.193 288 P CA 0.292 63.430 63.100 0.064 0.000 0.763 288 P CB 0.647 32.353 31.700 0.010 0.000 0.810 289 K N 2.017 122.519 120.400 0.171 0.000 2.312 289 K HA 0.709 5.029 4.320 0.000 0.000 0.236 289 K C -0.176 176.490 176.600 0.110 0.000 1.079 289 K CA -0.993 55.396 56.287 0.169 0.000 0.900 289 K CB 0.790 33.474 32.500 0.307 0.000 1.297 289 K HN 0.390 nan 8.250 nan 0.000 0.498 290 A N 1.904 124.742 122.820 0.030 0.000 2.303 290 A HA -0.202 4.118 4.320 0.000 0.000 0.286 290 A C -0.181 177.389 177.584 -0.022 0.000 1.429 290 A CA 0.802 52.823 52.037 -0.028 0.000 0.738 290 A CB -2.129 16.852 19.000 -0.032 0.000 1.149 290 A HN 0.775 nan 8.150 nan 0.000 0.364 291 N N 0.468 119.156 118.700 -0.021 0.000 2.705 291 N HA -0.213 4.527 4.740 0.000 0.000 0.255 291 N C 0.114 175.611 175.510 -0.021 0.000 1.008 291 N CA 1.344 54.380 53.050 -0.023 0.000 0.742 291 N CB -1.174 37.291 38.487 -0.036 0.000 0.906 291 N HN 1.164 nan 8.380 nan 0.000 0.541 292 N N -2.207 116.489 118.700 -0.006 0.000 2.758 292 N HA -0.203 4.537 4.740 0.000 0.000 0.248 292 N C -0.129 175.369 175.510 -0.020 0.000 1.076 292 N CA 1.201 54.244 53.050 -0.011 0.000 0.696 292 N CB -1.967 36.507 38.487 -0.022 0.000 0.979 292 N HN 0.741 nan 8.380 nan 0.000 0.550 293 C N -1.671 117.630 119.300 0.001 0.000 4.300 293 C HA -0.155 4.305 4.460 0.000 0.000 0.304 293 C C 1.717 176.674 174.990 -0.055 0.000 1.367 293 C CA 1.258 60.275 59.018 -0.002 0.000 2.032 293 C CB -2.800 24.935 27.740 -0.008 0.000 1.285 293 C HN 0.787 nan 8.230 nan 0.000 0.737 294 T N -4.577 109.933 114.554 -0.072 0.000 3.040 294 T HA 0.266 4.616 4.350 0.000 0.000 0.266 294 T C 0.114 174.727 174.700 -0.145 0.000 1.005 294 T CA 0.106 62.136 62.100 -0.116 0.000 0.906 294 T CB 0.554 69.369 68.868 -0.087 0.000 1.082 294 T HN 0.653 nan 8.240 nan 0.000 0.531 295 K N 0.978 121.303 120.400 -0.125 0.000 2.316 295 K HA 0.679 4.999 4.320 0.000 0.000 0.251 295 K C -1.519 174.971 176.600 -0.182 0.000 0.934 295 K CA -0.858 55.343 56.287 -0.143 0.000 0.802 295 K CB 2.999 35.431 32.500 -0.112 0.000 1.171 295 K HN -0.073 nan 8.250 nan 0.000 0.426 296 V N 4.922 124.694 119.914 -0.236 0.000 2.333 296 V HA 0.208 4.328 4.120 0.000 0.000 0.274 296 V C 0.350 176.079 176.094 -0.608 0.000 1.028 296 V CA -0.351 61.720 62.300 -0.382 0.000 0.851 296 V CB 0.774 32.375 31.823 -0.370 0.000 1.000 296 V HN 0.689 nan 8.190 nan 0.000 0.456 297 L N 5.202 126.035 121.223 -0.650 0.000 2.808 297 L HA 0.470 4.810 4.340 0.000 0.000 0.246 297 L C -0.019 176.329 176.870 -0.871 0.000 1.153 297 L CA 0.298 54.730 54.840 -0.680 0.000 0.956 297 L CB 1.184 42.968 42.059 -0.458 0.000 1.270 297 L HN 0.487 nan 8.230 nan 0.000 0.528 298 V N -0.490 118.763 119.914 -1.100 0.000 2.969 298 V HA 0.514 4.634 4.120 0.000 0.000 0.304 298 V C -1.803 173.848 176.094 -0.740 0.000 1.192 298 V CA -0.319 61.511 62.300 -0.783 0.000 0.962 298 V CB 2.607 34.121 31.823 -0.515 0.000 1.045 298 V HN 0.144 nan 8.190 nan 0.000 0.428 299 W N 4.192 125.391 121.300 -0.169 0.000 2.844 299 W HA 0.462 5.122 4.660 0.000 0.000 0.340 299 W C -0.379 176.109 176.519 -0.052 0.000 1.093 299 W CA -0.745 56.574 57.345 -0.044 0.000 1.212 299 W CB 1.738 31.190 29.460 -0.013 0.000 1.422 299 W HN 0.619 nan 8.180 nan 0.000 0.515 300 H N 2.502 121.701 119.070 0.214 0.000 2.680 300 H HA 0.100 4.656 4.556 0.000 0.000 0.224 300 H C 0.276 175.681 175.328 0.128 0.000 1.866 300 H CA 0.289 56.421 56.048 0.139 0.000 1.302 300 H CB -0.014 29.817 29.762 0.116 0.000 1.709 300 H HN 0.153 nan 8.280 nan 0.000 0.537 301 T N 0.935 115.625 114.554 0.226 0.000 2.834 301 T HA 0.307 4.657 4.350 0.000 0.000 0.298 301 T C 0.474 175.256 174.700 0.136 0.000 0.966 301 T CA -0.870 61.318 62.100 0.147 0.000 1.141 301 T CB 1.105 70.020 68.868 0.079 0.000 0.905 301 T HN 0.245 nan 8.240 nan 0.000 0.535 302 R N 3.027 123.590 120.500 0.106 0.000 2.393 302 R HA 0.395 4.735 4.340 0.000 0.000 0.315 302 R C -0.257 176.071 176.300 0.047 0.000 0.952 302 R CA -0.671 55.480 56.100 0.085 0.000 0.842 302 R CB 1.082 31.427 30.300 0.075 0.000 1.163 302 R HN 0.675 nan 8.270 nan 0.000 0.450 303 T N 2.672 117.247 114.554 0.035 0.000 2.851 303 T HA 0.097 4.447 4.350 0.000 0.000 0.298 303 T C 0.432 175.139 174.700 0.012 0.000 0.977 303 T CA -0.287 61.821 62.100 0.014 0.000 1.126 303 T CB 0.812 69.679 68.868 -0.002 0.000 0.916 303 T HN 0.305 nan 8.240 nan 0.000 0.529 304 E N 1.947 122.150 120.200 0.006 0.000 2.437 304 E HA 0.012 4.362 4.350 0.000 0.000 0.263 304 E C 0.364 176.965 176.600 0.002 0.000 1.030 304 E CA -0.005 56.397 56.400 0.005 0.000 0.934 304 E CB 0.620 30.320 29.700 0.000 0.000 0.943 304 E HN 0.407 nan 8.360 nan 0.000 0.444 305 K N 1.744 122.148 120.400 0.006 0.000 2.448 305 K HA 0.017 4.337 4.320 0.000 0.000 0.278 305 K C -0.724 175.875 176.600 -0.002 0.000 1.009 305 K CA -0.341 55.949 56.287 0.006 0.000 0.995 305 K CB 0.530 33.037 32.500 0.010 0.000 0.917 305 K HN 0.199 nan 8.250 nan 0.000 0.481 306 V N 4.331 124.241 119.914 -0.007 0.000 2.572 306 V HA -0.051 4.069 4.120 0.000 0.000 0.291 306 V C 0.372 176.461 176.094 -0.007 0.000 1.039 306 V CA -0.433 61.861 62.300 -0.011 0.000 1.055 306 V CB 0.804 32.616 31.823 -0.018 0.000 0.969 306 V HN 0.795 nan 8.190 nan 0.000 0.482 307 N N 5.101 123.797 118.700 -0.007 0.000 2.411 307 N HA 0.219 4.959 4.740 0.000 0.000 0.259 307 N C -0.102 175.404 175.510 -0.006 0.000 1.103 307 N CA 0.033 53.080 53.050 -0.005 0.000 0.954 307 N CB 0.529 39.014 38.487 -0.004 0.000 1.085 307 N HN 0.650 nan 8.380 nan 0.000 0.485 308 L N 2.794 124.014 121.223 -0.006 0.000 3.066 308 L HA 0.336 4.676 4.340 0.000 0.000 0.265 308 L C 1.646 178.512 176.870 -0.006 0.000 1.232 308 L CA -0.235 54.600 54.840 -0.008 0.000 1.031 308 L CB 0.012 42.064 42.059 -0.012 0.000 1.379 308 L HN 0.592 nan 8.230 nan 0.000 0.563 309 A N 0.574 123.393 122.820 -0.002 0.000 1.978 309 A HA -0.165 4.155 4.320 0.000 0.000 0.220 309 A C 1.644 179.229 177.584 0.003 0.000 1.170 309 A CA 1.567 53.605 52.037 0.001 0.000 0.636 309 A CB -0.248 18.753 19.000 0.002 0.000 0.810 309 A HN 0.506 nan 8.150 nan 0.000 0.448 310 N N -0.103 118.598 118.700 0.002 0.000 2.235 310 N HA 0.062 4.803 4.740 0.000 0.000 0.209 310 N C -0.037 175.475 175.510 0.003 0.000 1.122 310 N CA 0.050 53.103 53.050 0.006 0.000 0.845 310 N CB 0.298 38.789 38.487 0.006 0.000 1.004 310 N HN 0.556 nan 8.380 nan 0.000 0.499 311 E N 2.640 122.838 120.200 -0.004 0.000 2.351 311 E HA 0.165 4.515 4.350 0.000 0.000 0.266 311 E C -2.248 174.342 176.600 -0.017 0.000 1.031 311 E CA -1.483 54.910 56.400 -0.012 0.000 0.911 311 E CB 0.416 30.104 29.700 -0.020 0.000 0.986 311 E HN 0.045 nan 8.360 nan 0.000 0.446 312 P HA 0.065 nan 4.420 nan 0.000 0.268 312 P C -0.037 177.217 177.300 -0.076 0.000 1.208 312 P CA -0.194 62.896 63.100 -0.016 0.000 0.777 312 P CB 0.788 32.493 31.700 0.008 0.000 0.875 313 K N 0.894 121.217 120.400 -0.130 0.000 2.443 313 K HA 0.089 4.409 4.320 0.000 0.000 0.200 313 K C 0.962 177.196 176.600 -0.610 0.000 1.278 313 K CA 0.832 56.899 56.287 -0.366 0.000 0.925 313 K CB 0.247 32.498 32.500 -0.416 0.000 1.225 313 K HN 0.399 nan 8.250 nan 0.000 0.514 314 Y N -0.055 120.190 120.300 -0.092 0.000 2.439 314 Y HA 0.184 4.734 4.550 -0.000 0.000 0.281 314 Y C 0.690 176.562 175.900 -0.047 0.000 1.145 314 Y CA 0.191 58.215 58.100 -0.128 0.000 1.252 314 Y CB -0.047 38.251 38.460 -0.271 0.000 1.271 314 Y HN -0.042 nan 8.280 nan 0.000 0.516 315 H N 2.578 121.737 119.070 0.148 0.000 3.045 315 H HA 0.255 4.811 4.556 0.000 0.000 0.254 315 H C -0.109 175.241 175.328 0.037 0.000 1.747 315 H CA -0.315 55.780 56.048 0.078 0.000 1.444 315 H CB -1.110 28.692 29.762 0.067 0.000 1.778 315 H HN 0.167 nan 8.280 nan 0.000 0.544 316 L N 0.522 121.819 121.223 0.124 0.000 2.476 316 L HA 0.081 4.421 4.340 0.000 0.000 0.255 316 L C 1.184 178.083 176.870 0.047 0.000 1.218 316 L CA -0.403 54.470 54.840 0.054 0.000 0.819 316 L CB 0.469 42.538 42.059 0.017 0.000 1.119 316 L HN 0.308 nan 8.230 nan 0.000 0.485 317 D N -0.300 120.115 120.400 0.025 0.000 2.382 317 D HA -0.009 4.631 4.640 0.000 0.000 0.240 317 D C 1.067 177.376 176.300 0.015 0.000 1.146 317 D CA 0.016 54.027 54.000 0.018 0.000 0.897 317 D CB 1.346 42.151 40.800 0.010 0.000 1.197 317 D HN 0.650 nan 8.370 nan 0.000 0.432 318 T N -0.786 113.775 114.554 0.012 0.000 3.113 318 T HA 0.094 4.444 4.350 0.000 0.000 0.263 318 T C 0.798 175.502 174.700 0.006 0.000 1.143 318 T CA 0.071 62.177 62.100 0.009 0.000 1.090 318 T CB -0.132 68.740 68.868 0.006 0.000 0.922 318 T HN 0.103 nan 8.240 nan 0.000 0.521 319 V N 0.576 120.493 119.914 0.004 0.000 2.769 319 V HA 0.489 4.609 4.120 0.000 0.000 0.312 319 V C -0.333 175.761 176.094 0.000 0.000 1.061 319 V CA -1.579 60.723 62.300 0.002 0.000 0.931 319 V CB 2.226 34.050 31.823 0.001 0.000 1.010 319 V HN 0.199 nan 8.190 nan 0.000 0.433 320 K N 3.435 123.834 120.400 -0.001 0.000 2.234 320 K HA 0.671 4.991 4.320 0.000 0.000 0.277 320 K C -1.307 175.291 176.600 -0.003 0.000 1.038 320 K CA -0.353 55.932 56.287 -0.003 0.000 0.888 320 K CB 0.706 33.204 32.500 -0.004 0.000 1.091 320 K HN 0.644 nan 8.250 nan 0.000 0.467 321 I N 3.618 124.185 120.570 -0.004 0.000 2.466 321 I HA 0.169 4.339 4.170 0.000 0.000 0.289 321 I C -0.293 175.821 176.117 -0.004 0.000 1.026 321 I CA -0.850 60.448 61.300 -0.003 0.000 1.078 321 I CB 1.956 39.955 38.000 -0.002 0.000 1.249 321 I HN 0.680 nan 8.210 nan 0.000 0.429 322 E N 5.784 125.984 120.200 -0.000 0.000 2.289 322 E HA 0.489 4.839 4.350 0.000 0.000 0.278 322 E C -1.328 175.271 176.600 -0.000 0.000 1.032 322 E CA -0.331 56.069 56.400 -0.000 0.000 0.854 322 E CB 1.317 31.021 29.700 0.008 0.000 1.046 322 E HN 0.376 nan 8.360 nan 0.000 0.409 323 V N 0.000 119.909 119.914 -0.009 0.000 2.409 323 V HA 0.000 4.120 4.120 0.000 0.000 0.244 323 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 323 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556