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 2q8a_1_A DATA FIRST_RESID 107 DATA SEQUENCE GNPWTEYMAK YDIEEVHGSG IRVDLGEDAE VAGTQYRLPS GKcPVFGKGI DATA SEQUENCE IIENSNTTFL TPVATGNQYL KDGGFAFPPT EPLMSPMTLD EMRHFYKDNK DATA SEQUENCE YVKNLDELTL cSRHAGNMIP DNDKNSNYKY PAVYDDKDKK cHILYIAAQE DATA SEQUENCE NNGPRYcNKD ESKRNSMFcF RPAKDISFQN YTYLSKNVVD NWEKVcPRKN DATA SEQUENCE LQNAKFGLWV DGNcEDIPHV NEFPAIDLFE cNKLVFELSA SDQPXXXEQH DATA SEQUENCE LTDYEKIKEG FKNKNASMIK XXXXXXXXXX XXXYKSHGKG YNWGNYNTET DATA SEQUENCE QKcEIFNVKP TcLINNSSYI ATTALSHPIE VE 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 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G C 0.000 174.862 174.900 -0.064 0.000 0.946 107 G CA 0.000 45.141 45.100 0.069 0.000 0.502 108 N N 2.679 121.156 118.700 -0.371 0.000 2.408 108 N HA 0.412 5.152 4.740 -0.000 0.000 0.257 108 N C -1.265 173.914 175.510 -0.551 0.000 1.064 108 N CA -1.806 50.674 53.050 -0.950 0.000 0.952 108 N CB 2.070 39.841 38.487 -1.194 0.000 1.093 108 N HN 0.107 nan 8.380 nan 0.000 0.490 109 P HA 0.054 nan 4.420 nan 0.000 0.241 109 P C 0.355 177.326 177.300 -0.549 0.000 1.191 109 P CA 0.624 63.387 63.100 -0.561 0.000 0.771 109 P CB 0.012 31.285 31.700 -0.711 0.000 0.929 110 W N -0.162 120.985 121.300 -0.255 0.000 3.211 110 W HA 0.119 4.778 4.660 -0.001 0.000 0.292 110 W C 2.027 178.557 176.519 0.019 0.000 1.268 110 W CA 0.115 57.398 57.345 -0.103 0.000 1.702 110 W CB -0.732 28.665 29.460 -0.105 0.000 1.092 110 W HN -0.184 nan 8.180 nan 0.000 0.643 111 T N 1.120 115.735 114.554 0.102 0.000 2.570 111 T HA -0.334 4.016 4.350 -0.000 0.000 0.266 111 T C 2.103 176.889 174.700 0.143 0.000 1.071 111 T CA 2.807 64.960 62.100 0.087 0.000 1.172 111 T CB -0.709 68.156 68.868 -0.004 0.000 0.864 111 T HN 0.400 nan 8.240 nan 0.000 0.421 112 E N 0.379 120.651 120.200 0.121 0.000 2.106 112 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 112 E C 1.778 178.488 176.600 0.184 0.000 0.984 112 E CA 1.494 57.964 56.400 0.116 0.000 0.806 112 E CB -1.363 28.382 29.700 0.076 0.000 0.750 112 E HN 0.788 nan 8.360 nan 0.000 0.458 113 Y N 0.114 120.505 120.300 0.151 0.000 2.165 113 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 113 Y C 2.211 178.302 175.900 0.318 0.000 1.155 113 Y CA 2.160 60.408 58.100 0.247 0.000 1.164 113 Y CB 0.107 38.785 38.460 0.364 0.000 0.978 113 Y HN 0.183 nan 8.280 nan 0.000 0.513 114 M N -0.331 119.595 119.600 0.544 0.000 2.561 114 M HA 0.111 4.591 4.480 -0.000 0.000 0.238 114 M C 2.191 178.661 176.300 0.283 0.000 1.131 114 M CA 0.807 56.427 55.300 0.534 0.000 1.046 114 M CB -1.265 31.606 32.600 0.451 0.000 1.532 114 M HN 0.465 nan 8.290 nan 0.000 0.497 115 A N 1.901 124.803 122.820 0.137 0.000 1.902 115 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 115 A C 2.131 179.711 177.584 -0.008 0.000 1.181 115 A CA 1.962 54.038 52.037 0.065 0.000 0.623 115 A CB -0.583 18.443 19.000 0.042 0.000 0.818 115 A HN 0.644 nan 8.150 nan 0.000 0.443 116 K N -1.526 118.763 120.400 -0.185 0.000 2.442 116 K HA -0.102 4.217 4.320 -0.000 0.000 0.198 116 K C 0.939 177.344 176.600 -0.326 0.000 1.042 116 K CA 1.505 57.605 56.287 -0.310 0.000 0.958 116 K CB -0.460 31.759 32.500 -0.469 0.000 0.766 116 K HN 0.616 nan 8.250 nan 0.000 0.474 117 Y N 0.739 121.161 120.300 0.204 0.000 2.457 117 Y HA 0.107 4.656 4.550 -0.000 0.000 0.263 117 Y C 0.451 176.560 175.900 0.348 0.000 1.164 117 Y CA -0.711 57.562 58.100 0.288 0.000 1.274 117 Y CB 0.365 38.964 38.460 0.231 0.000 1.097 117 Y HN 0.056 nan 8.280 nan 0.000 0.523 118 D N 1.369 121.947 120.400 0.297 0.000 2.608 118 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 118 D C 1.089 177.557 176.300 0.279 0.000 1.123 118 D CA 0.278 54.440 54.000 0.271 0.000 1.030 118 D CB -0.340 40.554 40.800 0.157 0.000 1.093 118 D HN 0.344 nan 8.370 nan 0.000 0.497 119 I N 0.849 121.650 120.570 0.385 0.000 2.264 119 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 119 I C 2.266 178.505 176.117 0.204 0.000 1.111 119 I CA 0.837 62.267 61.300 0.216 0.000 1.382 119 I CB 0.037 38.025 38.000 -0.019 0.000 1.060 119 I HN 0.368 nan 8.210 nan 0.000 0.418 120 E N 0.553 120.889 120.200 0.226 0.000 2.118 120 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 120 E C 1.983 178.667 176.600 0.139 0.000 0.992 120 E CA 1.643 58.148 56.400 0.176 0.000 0.804 120 E CB 0.136 29.943 29.700 0.178 0.000 0.741 120 E HN 0.389 nan 8.360 nan 0.000 0.458 121 E N -0.367 119.916 120.200 0.138 0.000 2.060 121 E HA -0.118 4.231 4.350 -0.000 0.000 0.189 121 E C 2.025 178.686 176.600 0.100 0.000 0.974 121 E CA 1.470 57.931 56.400 0.101 0.000 0.808 121 E CB 0.131 29.886 29.700 0.092 0.000 0.768 121 E HN 0.221 nan 8.360 nan 0.000 0.453 122 V N -1.461 118.529 119.914 0.126 0.000 2.878 122 V HA 0.086 4.206 4.120 -0.000 0.000 0.250 122 V C 2.089 178.284 176.094 0.169 0.000 1.075 122 V CA 1.827 64.203 62.300 0.127 0.000 1.096 122 V CB -0.259 31.632 31.823 0.114 0.000 0.724 122 V HN 0.312 nan 8.190 nan 0.000 0.467 123 H N 1.023 120.132 119.070 0.065 0.000 2.393 123 H HA 0.432 4.988 4.556 -0.000 0.000 0.301 123 H C 1.782 177.141 175.328 0.051 0.000 1.019 123 H CA 1.169 57.247 56.048 0.051 0.000 1.311 123 H CB 0.388 30.169 29.762 0.032 0.000 1.475 123 H HN 0.521 nan 8.280 nan 0.000 0.572 124 G N 0.159 108.988 108.800 0.048 0.000 2.153 124 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 124 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 124 G C 0.231 175.119 174.900 -0.020 0.000 0.994 124 G CA 0.953 46.069 45.100 0.027 0.000 0.698 124 G HN 0.740 nan 8.290 nan 0.000 0.521 125 S N -2.109 113.520 115.700 -0.119 0.000 2.643 125 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 125 S C 0.701 175.313 174.600 0.019 0.000 1.166 125 S CA 0.635 58.766 58.200 -0.114 0.000 0.815 125 S CB 0.809 63.878 63.200 -0.219 0.000 1.139 125 S HN 1.722 nan 8.310 nan 0.000 0.472 126 G N 0.656 109.451 108.800 -0.008 0.000 2.647 126 G HA2 0.364 4.324 3.960 -0.000 0.000 0.234 126 G HA3 0.364 4.324 3.960 -0.000 0.000 0.234 126 G C 0.397 175.368 174.900 0.118 0.000 1.252 126 G CA 0.158 45.264 45.100 0.010 0.000 0.846 126 G HN 0.641 nan 8.290 nan 0.000 0.589 127 I N -0.397 120.159 120.570 -0.024 0.000 3.534 127 I HA 0.143 4.312 4.170 -0.000 0.000 0.251 127 I C 2.692 178.698 176.117 -0.185 0.000 1.136 127 I CA -0.409 60.853 61.300 -0.063 0.000 1.475 127 I CB -0.248 37.647 38.000 -0.175 0.000 1.526 127 I HN 0.515 nan 8.210 nan 0.000 0.454 128 R N 0.976 121.169 120.500 -0.511 0.000 2.143 128 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 128 R C 0.049 176.154 176.300 -0.326 0.000 1.126 128 R CA 1.503 57.141 56.100 -0.770 0.000 0.927 128 R CB -0.054 29.869 30.300 -0.628 0.000 0.860 128 R HN 0.132 nan 8.270 nan 0.000 0.433 129 V N 1.213 120.995 119.914 -0.221 0.000 2.407 129 V HA 0.126 4.246 4.120 -0.000 0.000 0.291 129 V C -1.097 174.947 176.094 -0.082 0.000 1.018 129 V CA -0.844 61.376 62.300 -0.133 0.000 0.842 129 V CB 1.517 33.284 31.823 -0.093 0.000 0.996 129 V HN 0.191 nan 8.190 nan 0.000 0.426 130 D N 5.442 125.815 120.400 -0.045 0.000 2.427 130 D HA 0.505 5.145 4.640 -0.000 0.000 0.226 130 D C -0.359 175.949 176.300 0.015 0.000 1.076 130 D CA -0.094 53.913 54.000 0.011 0.000 0.849 130 D CB 1.082 41.940 40.800 0.096 0.000 1.052 130 D HN 0.474 nan 8.370 nan 0.000 0.515 131 L N 3.519 124.731 121.223 -0.019 0.000 2.804 131 L HA 0.370 4.710 4.340 -0.000 0.000 0.294 131 L C 1.400 178.244 176.870 -0.044 0.000 1.355 131 L CA -0.489 54.341 54.840 -0.016 0.000 0.749 131 L CB 1.576 43.634 42.059 -0.002 0.000 1.103 131 L HN 0.504 nan 8.230 nan 0.000 0.542 132 G N -0.601 108.161 108.800 -0.063 0.000 2.985 132 G HA2 0.122 4.082 3.960 -0.000 0.000 0.209 132 G HA3 0.122 4.082 3.960 -0.000 0.000 0.209 132 G C 0.375 175.247 174.900 -0.046 0.000 1.165 132 G CA 0.217 45.262 45.100 -0.091 0.000 0.776 132 G HN 0.359 nan 8.290 nan 0.000 0.541 133 E N -0.129 120.051 120.200 -0.033 0.000 2.359 133 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 133 E C -1.361 175.243 176.600 0.006 0.000 0.920 133 E CA -0.809 55.585 56.400 -0.011 0.000 0.788 133 E CB 1.852 31.536 29.700 -0.027 0.000 1.279 133 E HN 0.028 nan 8.360 nan 0.000 0.438 134 D N 0.323 120.740 120.400 0.028 0.000 2.457 134 D HA 0.611 5.250 4.640 -0.000 0.000 0.240 134 D C -1.218 175.129 176.300 0.077 0.000 1.041 134 D CA -0.498 53.539 54.000 0.062 0.000 0.861 134 D CB 2.049 42.880 40.800 0.051 0.000 1.394 134 D HN 0.413 nan 8.370 nan 0.000 0.473 135 A N 1.417 124.328 122.820 0.152 0.000 2.488 135 A HA 0.390 4.709 4.320 -0.000 0.000 0.298 135 A C -0.564 177.158 177.584 0.231 0.000 1.044 135 A CA -0.714 51.429 52.037 0.176 0.000 0.693 135 A CB 1.772 20.883 19.000 0.184 0.000 1.272 135 A HN 0.514 nan 8.150 nan 0.000 0.402 136 E N 0.909 121.197 120.200 0.147 0.000 2.338 136 E HA 0.491 4.841 4.350 -0.000 0.000 0.272 136 E C -1.121 175.579 176.600 0.166 0.000 1.029 136 E CA -0.126 56.346 56.400 0.119 0.000 0.872 136 E CB 0.831 30.568 29.700 0.062 0.000 1.015 136 E HN 0.417 nan 8.360 nan 0.000 0.417 137 V N 3.342 123.387 119.914 0.218 0.000 2.525 137 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 137 V C 0.087 176.283 176.094 0.170 0.000 1.034 137 V CA -0.278 62.115 62.300 0.155 0.000 0.863 137 V CB 1.178 33.001 31.823 0.001 0.000 0.999 137 V HN 0.931 nan 8.190 nan 0.000 0.423 138 A N 3.637 126.512 122.820 0.092 0.000 2.745 138 A HA 0.091 4.411 4.320 -0.000 0.000 0.296 138 A C 1.652 179.276 177.584 0.067 0.000 1.500 138 A CA 1.404 53.484 52.037 0.073 0.000 0.766 138 A CB -1.470 17.571 19.000 0.068 0.000 1.030 138 A HN 2.784 nan 8.150 nan 0.000 0.489 139 G N -3.037 105.793 108.800 0.049 0.000 2.141 139 G HA2 0.084 4.044 3.960 -0.000 0.000 0.242 139 G HA3 0.084 4.044 3.960 -0.000 0.000 0.242 139 G C 0.228 175.117 174.900 -0.018 0.000 0.982 139 G CA 0.767 45.878 45.100 0.018 0.000 0.662 139 G HN 2.076 nan 8.290 nan 0.000 0.527 140 T N 0.861 115.386 114.554 -0.049 0.000 2.916 140 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 140 T C -0.536 173.937 174.700 -0.378 0.000 1.031 140 T CA -0.725 61.227 62.100 -0.246 0.000 0.993 140 T CB 2.063 70.692 68.868 -0.397 0.000 1.045 140 T HN 0.163 nan 8.240 nan 0.000 0.454 141 Q N 2.144 121.741 119.800 -0.339 0.000 2.296 141 Q HA 0.317 4.657 4.340 -0.000 0.000 0.262 141 Q C -1.125 174.626 176.000 -0.415 0.000 0.981 141 Q CA 0.293 55.961 55.803 -0.227 0.000 0.905 141 Q CB 0.664 29.351 28.738 -0.085 0.000 1.186 141 Q HN 0.646 nan 8.270 nan 0.000 0.399 142 Y N 0.688 121.050 120.300 0.103 0.000 2.446 142 Y HA 0.394 4.944 4.550 -0.000 0.000 0.345 142 Y C 0.554 176.556 175.900 0.169 0.000 0.984 142 Y CA -0.928 57.252 58.100 0.133 0.000 1.058 142 Y CB 1.580 40.105 38.460 0.109 0.000 1.220 142 Y HN 0.308 nan 8.280 nan 0.000 0.455 143 R N 3.638 124.305 120.500 0.278 0.000 2.490 143 R HA 0.683 5.022 4.340 -0.000 0.000 0.278 143 R C -0.997 175.395 176.300 0.153 0.000 1.069 143 R CA -0.599 55.594 56.100 0.156 0.000 1.080 143 R CB 0.700 31.054 30.300 0.091 0.000 1.030 143 R HN 0.739 nan 8.270 nan 0.000 0.491 144 L N -1.178 120.058 121.223 0.023 0.000 2.582 144 L HA 0.620 4.960 4.340 -0.000 0.000 0.257 144 L C -2.980 173.844 176.870 -0.076 0.000 0.974 144 L CA -2.844 51.941 54.840 -0.092 0.000 0.851 144 L CB 2.491 44.281 42.059 -0.449 0.000 1.424 144 L HN 0.306 nan 8.230 nan 0.000 0.412 145 P HA 0.154 nan 4.420 nan 0.000 0.268 145 P C -0.104 177.160 177.300 -0.060 0.000 1.205 145 P CA 0.054 63.157 63.100 0.005 0.000 0.771 145 P CB 0.995 32.764 31.700 0.114 0.000 0.858 146 S N 0.347 116.010 115.700 -0.063 0.000 2.904 146 S HA 0.252 4.722 4.470 -0.000 0.000 0.260 146 S C 0.713 175.229 174.600 -0.140 0.000 1.000 146 S CA -0.356 57.791 58.200 -0.089 0.000 1.274 146 S CB -0.516 62.639 63.200 -0.075 0.000 1.196 146 S HN 0.500 nan 8.310 nan 0.000 0.678 147 G N 1.470 110.148 108.800 -0.203 0.000 2.406 147 G HA2 0.370 4.330 3.960 -0.000 0.000 0.251 147 G HA3 0.370 4.330 3.960 -0.000 0.000 0.251 147 G C 0.306 175.070 174.900 -0.227 0.000 1.271 147 G CA -0.569 44.214 45.100 -0.529 0.000 0.859 147 G HN 0.385 nan 8.290 nan 0.000 0.540 148 K N 0.460 120.753 120.400 -0.178 0.000 2.418 148 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 148 K C 0.356 177.046 176.600 0.150 0.000 1.035 148 K CA 0.104 56.405 56.287 0.024 0.000 1.003 148 K CB 0.185 32.708 32.500 0.037 0.000 0.793 148 K HN 0.409 nan 8.250 nan 0.000 0.494 149 c N 1.609 120.411 118.600 0.336 0.000 2.391 149 c HA 0.420 4.990 4.570 -0.000 0.000 0.339 149 c C -2.409 171.715 174.090 0.057 0.000 1.205 149 c CA -2.048 54.430 56.329 0.249 0.000 1.937 149 c CB 1.270 43.938 42.510 0.263 0.000 2.341 149 c HN 0.156 nan 8.230 nan 0.000 0.516 150 P HA 0.247 nan 4.420 nan 0.000 0.275 150 P C -1.045 175.983 177.300 -0.453 0.000 1.227 150 P CA -0.090 62.699 63.100 -0.519 0.000 0.781 150 P CB 0.384 31.388 31.700 -1.160 0.000 0.906 151 V N 4.195 123.922 119.914 -0.312 0.000 2.318 151 V HA 0.263 4.383 4.120 -0.000 0.000 0.271 151 V C -0.075 175.891 176.094 -0.213 0.000 1.030 151 V CA -0.304 61.903 62.300 -0.156 0.000 0.844 151 V CB -0.712 31.119 31.823 0.013 0.000 1.015 151 V HN 0.357 nan 8.190 nan 0.000 0.460 152 F N 3.057 122.978 119.950 -0.049 0.000 2.438 152 F HA 0.584 5.111 4.527 -0.001 0.000 0.356 152 F C 1.447 177.162 175.800 -0.142 0.000 1.099 152 F CA 0.843 58.811 58.000 -0.053 0.000 1.185 152 F CB 1.206 40.211 39.000 0.007 0.000 1.115 152 F HN 0.716 nan 8.300 nan 0.000 0.526 153 G N 2.152 110.969 108.800 0.029 0.000 2.176 153 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 153 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 153 G C 0.226 175.078 174.900 -0.080 0.000 0.979 153 G CA -0.073 44.994 45.100 -0.056 0.000 0.641 153 G HN 0.640 nan 8.290 nan 0.000 0.530 154 K N 0.642 120.955 120.400 -0.146 0.000 2.249 154 K HA 0.586 4.906 4.320 -0.000 0.000 0.280 154 K C 0.747 177.208 176.600 -0.231 0.000 1.033 154 K CA 0.308 56.422 56.287 -0.288 0.000 0.946 154 K CB 0.520 32.839 32.500 -0.301 0.000 1.005 154 K HN 0.499 nan 8.250 nan 0.000 0.469 155 G N 2.760 111.199 108.800 -0.601 0.000 2.870 155 G HA2 0.487 4.447 3.960 -0.000 0.000 0.299 155 G HA3 0.487 4.447 3.960 -0.000 0.000 0.299 155 G C -1.460 172.609 174.900 -1.385 0.000 1.324 155 G CA -0.736 43.535 45.100 -1.383 0.000 0.808 155 G HN 0.454 nan 8.290 nan 0.000 0.535 156 I N 1.096 120.330 120.570 -2.226 0.000 2.389 156 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 156 I C -0.224 175.477 176.117 -0.694 0.000 0.999 156 I CA -0.734 59.815 61.300 -1.253 0.000 1.129 156 I CB 1.174 38.304 38.000 -1.450 0.000 1.288 156 I HN 0.297 nan 8.210 nan 0.000 0.444 157 I N 6.631 127.106 120.570 -0.159 0.000 2.396 157 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 157 I C 0.247 176.372 176.117 0.013 0.000 1.056 157 I CA -0.251 61.072 61.300 0.039 0.000 1.365 157 I CB 0.781 38.830 38.000 0.081 0.000 1.407 157 I HN 0.349 nan 8.210 nan 0.000 0.509 158 I N 7.009 127.586 120.570 0.012 0.000 2.312 158 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 158 I C 0.370 176.548 176.117 0.101 0.000 1.031 158 I CA -0.336 60.993 61.300 0.048 0.000 1.293 158 I CB 0.544 38.492 38.000 -0.088 0.000 1.403 158 I HN 0.569 nan 8.210 nan 0.000 0.484 159 E N 4.894 125.180 120.200 0.144 0.000 2.349 159 E HA 0.177 4.526 4.350 -0.000 0.000 0.265 159 E C -0.123 176.552 176.600 0.126 0.000 1.064 159 E CA -0.351 56.118 56.400 0.115 0.000 0.886 159 E CB 0.377 30.139 29.700 0.103 0.000 1.036 159 E HN 0.494 nan 8.360 nan 0.000 0.413 160 N N 0.591 119.347 118.700 0.093 0.000 2.716 160 N HA -0.213 4.526 4.740 -0.000 0.000 0.250 160 N C -1.456 174.118 175.510 0.106 0.000 1.033 160 N CA 1.160 54.264 53.050 0.089 0.000 0.727 160 N CB -0.681 37.859 38.487 0.088 0.000 0.950 160 N HN 0.227 nan 8.380 nan 0.000 0.541 161 S N -1.268 114.493 115.700 0.103 0.000 2.537 161 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 161 S C 0.015 174.672 174.600 0.095 0.000 1.142 161 S CA -0.847 57.425 58.200 0.119 0.000 0.870 161 S CB 0.907 64.203 63.200 0.160 0.000 1.112 161 S HN 0.218 nan 8.310 nan 0.000 0.466 162 N N 1.318 120.076 118.700 0.096 0.000 2.325 162 N HA 0.068 4.808 4.740 -0.000 0.000 0.182 162 N C 0.364 175.928 175.510 0.091 0.000 1.088 162 N CA 0.459 53.557 53.050 0.080 0.000 0.879 162 N CB 0.446 38.974 38.487 0.069 0.000 0.983 162 N HN 0.790 nan 8.380 nan 0.000 0.471 163 T N 0.172 114.793 114.554 0.113 0.000 2.794 163 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 163 T C 0.628 175.394 174.700 0.111 0.000 0.949 163 T CA -0.656 61.517 62.100 0.120 0.000 1.101 163 T CB 0.850 69.818 68.868 0.167 0.000 0.905 163 T HN 0.103 nan 8.240 nan 0.000 0.516 164 T N 1.580 116.198 114.554 0.107 0.000 2.899 164 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 164 T C 0.974 175.738 174.700 0.106 0.000 1.004 164 T CA -0.953 61.231 62.100 0.139 0.000 1.043 164 T CB 0.629 69.584 68.868 0.144 0.000 1.013 164 T HN 0.702 nan 8.240 nan 0.000 0.518 165 F N 0.630 120.511 119.950 -0.115 0.000 2.502 165 F HA 0.252 4.779 4.527 0.000 0.000 0.298 165 F C 1.390 177.108 175.800 -0.136 0.000 1.111 165 F CA 0.340 58.199 58.000 -0.235 0.000 1.445 165 F CB -0.470 38.126 39.000 -0.672 0.000 1.081 165 F HN 0.359 nan 8.300 nan 0.000 0.558 166 L N 0.791 121.521 121.223 -0.821 0.000 2.599 166 L HA 0.081 4.421 4.340 -0.000 0.000 0.230 166 L C 0.551 177.246 176.870 -0.292 0.000 1.141 166 L CA -0.034 54.329 54.840 -0.796 0.000 0.877 166 L CB -0.881 40.520 42.059 -1.097 0.000 1.009 166 L HN 0.085 nan 8.230 nan 0.000 0.447 167 T N 1.641 116.118 114.554 -0.128 0.000 2.916 167 T HA 0.111 4.461 4.350 -0.000 0.000 0.303 167 T C -2.225 172.498 174.700 0.040 0.000 1.025 167 T CA -0.936 61.161 62.100 -0.006 0.000 1.142 167 T CB 0.621 69.519 68.868 0.051 0.000 0.947 167 T HN -0.074 nan 8.240 nan 0.000 0.544 168 P HA 0.057 nan 4.420 nan 0.000 0.265 168 P C 0.162 177.499 177.300 0.062 0.000 1.187 168 P CA -0.446 62.676 63.100 0.037 0.000 0.766 168 P CB 0.138 31.838 31.700 -0.001 0.000 0.820 169 V N 0.275 120.223 119.914 0.057 0.000 3.178 169 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 169 V C 0.515 176.623 176.094 0.023 0.000 1.107 169 V CA -0.798 61.550 62.300 0.082 0.000 1.195 169 V CB -0.896 30.983 31.823 0.094 0.000 0.993 169 V HN 0.662 nan 8.190 nan 0.000 0.493 170 A N 3.818 126.665 122.820 0.046 0.000 2.524 170 A HA 0.569 4.888 4.320 -0.000 0.000 0.250 170 A C 0.696 178.248 177.584 -0.053 0.000 1.078 170 A CA 0.488 52.526 52.037 0.002 0.000 0.761 170 A CB -0.668 18.340 19.000 0.013 0.000 1.012 170 A HN 1.680 nan 8.150 nan 0.000 0.500 171 T N -0.019 114.487 114.554 -0.079 0.000 2.906 171 T HA 0.777 5.127 4.350 -0.000 0.000 0.295 171 T C 0.728 175.368 174.700 -0.101 0.000 1.075 171 T CA 0.180 62.217 62.100 -0.105 0.000 1.005 171 T CB 1.310 70.094 68.868 -0.141 0.000 1.136 171 T HN 2.467 nan 8.240 nan 0.000 0.498 172 G N 2.638 111.379 108.800 -0.099 0.000 2.565 172 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.295 172 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.295 172 G C 0.650 175.476 174.900 -0.123 0.000 1.165 172 G CA 0.617 45.658 45.100 -0.098 0.000 0.977 172 G HN 0.854 nan 8.290 nan 0.000 0.546 173 N N 1.978 120.594 118.700 -0.141 0.000 2.515 173 N HA 0.161 4.901 4.740 -0.000 0.000 0.185 173 N C 1.076 176.388 175.510 -0.330 0.000 1.109 173 N CA 0.944 53.869 53.050 -0.208 0.000 0.903 173 N CB 0.140 38.527 38.487 -0.167 0.000 0.969 173 N HN 0.672 nan 8.380 nan 0.000 0.450 174 Q N -0.151 119.507 119.800 -0.238 0.000 2.327 174 Q HA 0.166 4.505 4.340 -0.000 0.000 0.254 174 Q C -0.573 175.292 176.000 -0.224 0.000 0.952 174 Q CA -0.031 55.639 55.803 -0.221 0.000 0.884 174 Q CB 0.656 29.342 28.738 -0.088 0.000 1.224 174 Q HN 0.333 nan 8.270 nan 0.000 0.422 175 Y N 0.965 121.259 120.300 -0.011 0.000 2.307 175 Y HA 0.016 4.566 4.550 -0.000 0.000 0.324 175 Y C 1.330 177.207 175.900 -0.039 0.000 1.238 175 Y CA -0.602 57.483 58.100 -0.026 0.000 1.280 175 Y CB 0.764 39.215 38.460 -0.013 0.000 1.248 175 Y HN 0.668 nan 8.280 nan 0.000 0.508 176 L N 1.744 123.020 121.223 0.089 0.000 1.997 176 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 176 L C 1.892 178.668 176.870 -0.157 0.000 1.074 176 L CA 1.932 56.697 54.840 -0.126 0.000 0.763 176 L CB -0.210 41.691 42.059 -0.264 0.000 0.890 176 L HN 0.691 nan 8.230 nan 0.000 0.434 177 K N -0.789 119.597 120.400 -0.025 0.000 2.439 177 K HA -0.115 4.205 4.320 -0.000 0.000 0.197 177 K C 1.154 177.962 176.600 0.347 0.000 1.041 177 K CA 0.861 57.289 56.287 0.234 0.000 0.970 177 K CB -0.047 32.572 32.500 0.197 0.000 0.773 177 K HN 0.411 nan 8.250 nan 0.000 0.479 178 D N 0.345 120.891 120.400 0.244 0.000 2.349 178 D HA 0.008 4.647 4.640 -0.000 0.000 0.215 178 D C 0.758 177.182 176.300 0.207 0.000 1.016 178 D CA 0.432 54.557 54.000 0.209 0.000 0.870 178 D CB 0.385 41.283 40.800 0.164 0.000 0.917 178 D HN 0.189 nan 8.370 nan 0.000 0.524 179 G N -0.787 108.177 108.800 0.272 0.000 2.509 179 G HA2 0.550 4.510 3.960 -0.000 0.000 0.328 179 G HA3 0.550 4.510 3.960 -0.000 0.000 0.328 179 G C 0.310 175.469 174.900 0.431 0.000 1.194 179 G CA -0.297 44.964 45.100 0.268 0.000 0.967 179 G HN 0.110 nan 8.290 nan 0.000 0.488 180 G N -1.335 107.652 108.800 0.312 0.000 3.194 180 G HA2 0.448 4.408 3.960 -0.000 0.000 0.160 180 G HA3 0.448 4.408 3.960 -0.000 0.000 0.160 180 G C -0.203 174.962 174.900 0.442 0.000 1.267 180 G CA -0.292 45.025 45.100 0.361 0.000 0.962 180 G HN 0.343 nan 8.290 nan 0.000 0.612 181 F N 1.036 121.016 119.950 0.050 0.000 2.720 181 F HA 0.544 5.071 4.527 -0.001 0.000 0.301 181 F C 1.603 177.469 175.800 0.111 0.000 1.103 181 F CA -0.436 57.619 58.000 0.091 0.000 1.291 181 F CB 0.106 39.159 39.000 0.088 0.000 1.086 181 F HN 0.349 nan 8.300 nan 0.000 0.592 182 A N -0.144 122.801 122.820 0.209 0.000 2.304 182 A HA 0.373 4.693 4.320 -0.000 0.000 0.271 182 A C -0.442 177.250 177.584 0.180 0.000 1.091 182 A CA -0.426 51.710 52.037 0.166 0.000 0.812 182 A CB -0.143 18.893 19.000 0.059 0.000 1.056 182 A HN 0.024 nan 8.150 nan 0.000 0.489 183 F N 1.978 121.892 119.950 -0.060 0.000 2.623 183 F HA 0.146 4.672 4.527 -0.000 0.000 0.383 183 F C -1.311 174.397 175.800 -0.153 0.000 1.077 183 F CA -0.823 57.081 58.000 -0.160 0.000 1.268 183 F CB 0.127 39.018 39.000 -0.182 0.000 1.053 183 F HN 0.327 nan 8.300 nan 0.000 0.571 184 P HA 0.098 nan 4.420 nan 0.000 0.274 184 P C -2.602 174.643 177.300 -0.092 0.000 1.231 184 P CA -1.535 61.468 63.100 -0.163 0.000 0.790 184 P CB 0.038 31.572 31.700 -0.277 0.000 0.951 185 P HA 0.076 nan 4.420 nan 0.000 0.260 185 P C -0.047 177.218 177.300 -0.059 0.000 1.651 185 P CA 0.205 63.275 63.100 -0.049 0.000 1.139 185 P CB -0.507 31.167 31.700 -0.044 0.000 1.756 186 T N 0.013 114.534 114.554 -0.054 0.000 2.923 186 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 186 T C -0.177 174.501 174.700 -0.036 0.000 0.995 186 T CA -0.814 61.255 62.100 -0.051 0.000 0.985 186 T CB 1.747 70.579 68.868 -0.061 0.000 1.114 186 T HN 0.184 nan 8.240 nan 0.000 0.548 187 E N 1.507 121.689 120.200 -0.031 0.000 2.222 187 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 187 E C -2.170 174.424 176.600 -0.011 0.000 0.884 187 E CA -1.959 54.426 56.400 -0.025 0.000 0.764 187 E CB 1.206 30.891 29.700 -0.025 0.000 1.169 187 E HN 0.622 nan 8.360 nan 0.000 0.413 188 P HA 0.046 nan 4.420 nan 0.000 0.268 188 P C -0.836 176.437 177.300 -0.045 0.000 1.205 188 P CA -0.480 62.607 63.100 -0.022 0.000 0.771 188 P CB 0.569 32.268 31.700 -0.001 0.000 0.858 189 L N 3.444 124.624 121.223 -0.073 0.000 2.325 189 L HA 0.089 4.428 4.340 -0.000 0.000 0.284 189 L C 1.192 177.992 176.870 -0.117 0.000 1.089 189 L CA 0.290 55.083 54.840 -0.078 0.000 0.836 189 L CB 0.391 42.402 42.059 -0.080 0.000 1.184 189 L HN 0.297 nan 8.230 nan 0.000 0.444 190 M N 1.690 121.247 119.600 -0.072 0.000 2.486 190 M HA 0.198 4.677 4.480 -0.000 0.000 0.264 190 M C 0.540 176.829 176.300 -0.017 0.000 1.125 190 M CA 0.441 55.707 55.300 -0.057 0.000 1.144 190 M CB -0.355 32.188 32.600 -0.096 0.000 1.353 190 M HN 0.656 nan 8.290 nan 0.000 0.466 191 S N 1.085 116.746 115.700 -0.065 0.000 2.546 191 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 191 S C -2.761 171.784 174.600 -0.092 0.000 1.140 191 S CA -1.080 57.058 58.200 -0.103 0.000 0.920 191 S CB 2.119 65.237 63.200 -0.136 0.000 1.083 191 S HN -0.065 nan 8.310 nan 0.000 0.476 192 P HA 0.344 nan 4.420 nan 0.000 0.279 192 P C -1.102 176.046 177.300 -0.254 0.000 1.239 192 P CA -0.516 62.376 63.100 -0.347 0.000 0.789 192 P CB 0.646 31.985 31.700 -0.602 0.000 0.933 193 M N 2.391 121.848 119.600 -0.238 0.000 2.253 193 M HA 0.275 4.755 4.480 -0.000 0.000 0.314 193 M C 0.220 176.420 176.300 -0.167 0.000 1.019 193 M CA -0.430 54.751 55.300 -0.199 0.000 0.932 193 M CB 1.974 34.428 32.600 -0.243 0.000 1.606 193 M HN 0.427 nan 8.290 nan 0.000 0.430 194 T N 1.126 115.600 114.554 -0.134 0.000 2.813 194 T HA 0.185 4.535 4.350 -0.000 0.000 0.297 194 T C 1.194 175.893 174.700 -0.002 0.000 1.036 194 T CA -0.808 61.247 62.100 -0.075 0.000 1.044 194 T CB 0.819 69.650 68.868 -0.062 0.000 0.993 194 T HN 0.826 nan 8.240 nan 0.000 0.535 195 L N 0.243 121.513 121.223 0.078 0.000 1.989 195 L HA -0.132 4.207 4.340 -0.000 0.000 0.211 195 L C 2.194 179.111 176.870 0.078 0.000 1.071 195 L CA 2.164 57.083 54.840 0.131 0.000 0.749 195 L CB -0.661 41.508 42.059 0.184 0.000 0.890 195 L HN 0.755 nan 8.230 nan 0.000 0.431 196 D N -0.310 120.122 120.400 0.055 0.000 2.144 196 D HA -0.194 4.445 4.640 -0.000 0.000 0.199 196 D C 2.046 178.379 176.300 0.055 0.000 0.984 196 D CA 1.150 55.180 54.000 0.051 0.000 0.834 196 D CB -0.010 40.806 40.800 0.028 0.000 0.955 196 D HN 0.483 nan 8.370 nan 0.000 0.465 197 E N -0.008 120.198 120.200 0.010 0.000 2.106 197 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 197 E C 2.216 178.826 176.600 0.017 0.000 0.984 197 E CA 0.641 57.035 56.400 -0.010 0.000 0.806 197 E CB -0.001 29.644 29.700 -0.091 0.000 0.750 197 E HN 0.253 nan 8.360 nan 0.000 0.458 198 M N 0.075 119.672 119.600 -0.005 0.000 2.132 198 M HA -0.117 4.362 4.480 -0.000 0.000 0.263 198 M C 2.274 178.686 176.300 0.187 0.000 1.065 198 M CA 1.338 56.659 55.300 0.035 0.000 1.122 198 M CB -0.145 32.479 32.600 0.039 0.000 1.365 198 M HN 0.002 nan 8.290 nan 0.000 0.411 199 R N -0.987 119.601 120.500 0.146 0.000 2.096 199 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 199 R C 2.270 178.650 176.300 0.133 0.000 1.127 199 R CA 1.190 57.373 56.100 0.138 0.000 0.968 199 R CB -0.663 29.695 30.300 0.096 0.000 0.861 199 R HN 0.520 nan 8.270 nan 0.000 0.440 200 H N -0.264 118.839 119.070 0.054 0.000 2.363 200 H HA -0.113 4.443 4.556 0.000 0.000 0.301 200 H C 1.830 177.179 175.328 0.036 0.000 1.074 200 H CA 1.380 57.450 56.048 0.038 0.000 1.354 200 H CB -0.015 29.764 29.762 0.027 0.000 1.397 200 H HN 0.090 nan 8.280 nan 0.000 0.516 201 F N 0.917 120.816 119.950 -0.085 0.000 2.171 201 F HA -0.223 4.304 4.527 -0.001 0.000 0.300 201 F C 0.977 176.538 175.800 -0.399 0.000 1.090 201 F CA 1.230 59.049 58.000 -0.302 0.000 1.293 201 F CB -0.351 38.337 39.000 -0.520 0.000 1.013 201 F HN 0.091 nan 8.300 nan 0.000 0.486 202 Y N 0.713 120.990 120.300 -0.038 0.000 2.708 202 Y HA 0.178 4.728 4.550 -0.000 0.000 0.287 202 Y C 1.781 177.618 175.900 -0.104 0.000 1.145 202 Y CA -0.437 57.596 58.100 -0.111 0.000 1.249 202 Y CB -0.879 37.571 38.460 -0.017 0.000 1.152 202 Y HN 0.102 nan 8.280 nan 0.000 0.532 203 K N -0.935 119.437 120.400 -0.047 0.000 2.280 203 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 203 K C 0.173 176.739 176.600 -0.058 0.000 1.047 203 K CA 1.822 58.064 56.287 -0.075 0.000 0.942 203 K CB 0.064 32.441 32.500 -0.207 0.000 0.739 203 K HN 0.130 nan 8.250 nan 0.000 0.457 204 D N 0.836 121.199 120.400 -0.062 0.000 2.342 204 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 204 D C -0.472 175.826 176.300 -0.004 0.000 1.101 204 D CA 0.134 54.109 54.000 -0.041 0.000 0.837 204 D CB 0.113 40.875 40.800 -0.062 0.000 0.938 204 D HN 0.183 nan 8.370 nan 0.000 0.508 205 N N 1.633 120.349 118.700 0.026 0.000 2.621 205 N HA 0.018 4.758 4.740 -0.000 0.000 0.237 205 N C 0.950 176.490 175.510 0.051 0.000 0.997 205 N CA -0.189 52.892 53.050 0.053 0.000 0.918 205 N CB 1.349 39.886 38.487 0.084 0.000 1.122 205 N HN -0.105 nan 8.380 nan 0.000 0.510 206 K N 3.030 123.462 120.400 0.053 0.000 2.063 206 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 206 K C 1.290 177.929 176.600 0.065 0.000 1.048 206 K CA 1.375 57.691 56.287 0.048 0.000 0.928 206 K CB -0.087 32.442 32.500 0.048 0.000 0.713 206 K HN 0.561 nan 8.250 nan 0.000 0.442 207 Y N 1.034 121.323 120.300 -0.019 0.000 2.109 207 Y HA -0.206 4.345 4.550 0.000 0.000 0.285 207 Y C 1.907 177.784 175.900 -0.038 0.000 1.131 207 Y CA 1.628 59.712 58.100 -0.027 0.000 1.121 207 Y CB -0.423 38.019 38.460 -0.031 0.000 0.987 207 Y HN -0.157 nan 8.280 nan 0.000 0.495 208 V N 2.367 122.168 119.914 -0.188 0.000 2.427 208 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 208 V C 2.343 178.312 176.094 -0.208 0.000 1.051 208 V CA 2.258 64.368 62.300 -0.316 0.000 1.048 208 V CB -0.871 30.787 31.823 -0.276 0.000 0.666 208 V HN 0.546 nan 8.190 nan 0.000 0.456 209 K N 0.289 120.642 120.400 -0.078 0.000 2.211 209 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 209 K C 1.371 177.939 176.600 -0.053 0.000 1.050 209 K CA 1.764 58.042 56.287 -0.015 0.000 0.945 209 K CB -0.293 32.217 32.500 0.017 0.000 0.732 209 K HN 0.399 nan 8.250 nan 0.000 0.451 210 N N 0.844 119.480 118.700 -0.107 0.000 2.280 210 N HA 0.131 4.871 4.740 -0.000 0.000 0.192 210 N C 0.037 175.458 175.510 -0.149 0.000 1.109 210 N CA 0.023 53.013 53.050 -0.100 0.000 0.855 210 N CB 0.240 38.683 38.487 -0.074 0.000 0.974 210 N HN 0.163 nan 8.380 nan 0.000 0.482 211 L N 1.940 123.027 121.223 -0.227 0.000 2.483 211 L HA -0.023 4.316 4.340 -0.000 0.000 0.276 211 L C 0.597 177.403 176.870 -0.107 0.000 1.213 211 L CA -0.363 54.344 54.840 -0.222 0.000 0.843 211 L CB 0.219 42.106 42.059 -0.287 0.000 1.107 211 L HN 0.232 nan 8.230 nan 0.000 0.487 212 D N 0.547 120.910 120.400 -0.062 0.000 2.390 212 D HA -0.088 4.551 4.640 -0.000 0.000 0.236 212 D C 1.007 177.294 176.300 -0.023 0.000 1.189 212 D CA -0.213 53.788 54.000 0.002 0.000 0.887 212 D CB 0.554 41.405 40.800 0.085 0.000 1.198 212 D HN 0.671 nan 8.370 nan 0.000 0.444 213 E N 1.000 121.149 120.200 -0.085 0.000 2.153 213 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 213 E C 1.866 178.169 176.600 -0.496 0.000 0.988 213 E CA 0.857 57.063 56.400 -0.322 0.000 0.811 213 E CB -0.387 29.012 29.700 -0.502 0.000 0.746 213 E HN 0.578 nan 8.360 nan 0.000 0.466 214 L N 1.088 122.134 121.223 -0.295 0.000 2.044 214 L HA -0.086 4.253 4.340 -0.000 0.000 0.205 214 L C 2.586 179.376 176.870 -0.134 0.000 1.075 214 L CA 1.676 56.346 54.840 -0.284 0.000 0.747 214 L CB -0.739 41.108 42.059 -0.353 0.000 0.903 214 L HN 0.159 nan 8.230 nan 0.000 0.435 215 T N 0.499 115.070 114.554 0.027 0.000 2.821 215 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 215 T C 1.852 176.528 174.700 -0.041 0.000 1.046 215 T CA 0.960 63.080 62.100 0.034 0.000 1.139 215 T CB -0.254 68.681 68.868 0.110 0.000 0.871 215 T HN 0.087 nan 8.240 nan 0.000 0.454 216 L N 1.227 122.407 121.223 -0.072 0.000 2.042 216 L HA -0.059 4.280 4.340 -0.000 0.000 0.210 216 L C 2.646 179.511 176.870 -0.008 0.000 1.076 216 L CA 1.464 56.257 54.840 -0.077 0.000 0.749 216 L CB -1.193 40.828 42.059 -0.064 0.000 0.893 216 L HN 0.416 nan 8.230 nan 0.000 0.432 217 c N -1.496 117.098 118.600 -0.011 0.000 2.446 217 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 217 c C 3.256 177.370 174.090 0.041 0.000 1.275 217 c CA 1.281 57.651 56.329 0.069 0.000 1.727 217 c CB -1.026 41.540 42.510 0.093 0.000 2.010 217 c HN 0.772 nan 8.230 nan 0.000 0.486 218 S N -0.037 115.650 115.700 -0.023 0.000 2.382 218 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 218 S C 2.126 176.716 174.600 -0.017 0.000 1.027 218 S CA 1.183 59.359 58.200 -0.040 0.000 0.991 218 S CB -0.402 62.764 63.200 -0.058 0.000 0.823 218 S HN 0.640 nan 8.310 nan 0.000 0.469 219 R N 0.209 120.702 120.500 -0.011 0.000 2.090 219 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 219 R C 2.182 178.494 176.300 0.020 0.000 1.110 219 R CA 1.600 57.688 56.100 -0.022 0.000 0.973 219 R CB -1.682 28.568 30.300 -0.083 0.000 0.869 219 R HN 0.653 nan 8.270 nan 0.000 0.440 220 H N 1.092 120.146 119.070 -0.026 0.000 2.293 220 H HA -0.001 4.555 4.556 0.000 0.000 0.300 220 H C 1.760 177.119 175.328 0.053 0.000 1.082 220 H CA 2.184 58.304 56.048 0.120 0.000 1.308 220 H CB -0.273 29.606 29.762 0.195 0.000 1.375 220 H HN 0.168 nan 8.280 nan 0.000 0.495 221 A N 0.028 122.768 122.820 -0.133 0.000 1.917 221 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 221 A C 2.660 180.186 177.584 -0.097 0.000 1.182 221 A CA 1.731 53.634 52.037 -0.223 0.000 0.633 221 A CB -1.470 17.446 19.000 -0.139 0.000 0.819 221 A HN 0.617 nan 8.150 nan 0.000 0.448 222 G N -1.027 107.753 108.800 -0.033 0.000 2.625 222 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 222 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 222 G C 1.155 176.078 174.900 0.038 0.000 1.132 222 G CA 0.791 45.895 45.100 0.007 0.000 0.782 222 G HN 0.508 nan 8.290 nan 0.000 0.538 223 N N 0.003 118.723 118.700 0.034 0.000 2.424 223 N HA 0.085 4.825 4.740 -0.000 0.000 0.178 223 N C 0.850 176.415 175.510 0.090 0.000 1.060 223 N CA 0.131 53.236 53.050 0.090 0.000 0.901 223 N CB 0.018 38.620 38.487 0.193 0.000 0.979 223 N HN 0.153 nan 8.380 nan 0.000 0.451 224 M N 1.171 120.804 119.600 0.055 0.000 2.238 224 M HA 0.152 4.631 4.480 -0.000 0.000 0.350 224 M C 0.305 176.759 176.300 0.256 0.000 1.321 224 M CA 0.041 55.432 55.300 0.152 0.000 1.097 224 M CB 0.212 32.899 32.600 0.146 0.000 1.713 224 M HN -0.125 nan 8.290 nan 0.000 0.455 225 I N 6.640 127.358 120.570 0.246 0.000 2.342 225 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 225 I C -1.687 174.609 176.117 0.299 0.000 1.010 225 I CA -1.727 59.706 61.300 0.221 0.000 1.308 225 I CB 1.307 39.397 38.000 0.150 0.000 1.400 225 I HN 0.390 nan 8.210 nan 0.000 0.488 226 P HA 0.134 nan 4.420 nan 0.000 0.282 226 P C -0.701 176.666 177.300 0.113 0.000 1.274 226 P CA -0.018 63.218 63.100 0.227 0.000 0.770 226 P CB 0.676 32.328 31.700 -0.080 0.000 0.867 227 D N 2.289 122.773 120.400 0.139 0.000 2.811 227 D HA -0.202 4.438 4.640 -0.000 0.000 0.231 227 D C -0.080 176.251 176.300 0.053 0.000 1.157 227 D CA 0.549 54.589 54.000 0.066 0.000 0.716 227 D CB -1.585 39.218 40.800 0.005 0.000 1.077 227 D HN 0.551 nan 8.370 nan 0.000 0.428 228 N N -0.452 118.291 118.700 0.072 0.000 2.741 228 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 228 N C -0.494 175.049 175.510 0.054 0.000 1.115 228 N CA 1.252 54.338 53.050 0.060 0.000 0.724 228 N CB -0.848 37.665 38.487 0.042 0.000 1.090 228 N HN 0.485 nan 8.380 nan 0.000 0.558 229 D N 0.851 121.286 120.400 0.059 0.000 2.485 229 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 229 D C 1.045 177.383 176.300 0.064 0.000 1.112 229 D CA -0.525 53.507 54.000 0.054 0.000 0.911 229 D CB 0.724 41.552 40.800 0.047 0.000 1.019 229 D HN 0.056 nan 8.370 nan 0.000 0.516 230 K N 1.632 122.067 120.400 0.059 0.000 2.362 230 K HA -0.030 4.289 4.320 -0.000 0.000 0.200 230 K C 0.834 177.467 176.600 0.055 0.000 1.046 230 K CA 0.805 57.128 56.287 0.060 0.000 0.952 230 K CB -0.419 32.113 32.500 0.053 0.000 0.753 230 K HN 0.258 nan 8.250 nan 0.000 0.466 231 N N 0.199 118.930 118.700 0.051 0.000 2.383 231 N HA -0.005 4.735 4.740 -0.000 0.000 0.192 231 N C -0.480 175.063 175.510 0.055 0.000 1.141 231 N CA -0.092 52.987 53.050 0.047 0.000 0.851 231 N CB 0.477 38.988 38.487 0.040 0.000 0.976 231 N HN 0.039 nan 8.380 nan 0.000 0.465 232 S N 0.432 116.172 115.700 0.068 0.000 2.499 232 S HA 0.215 4.684 4.470 -0.000 0.000 0.279 232 S C 0.777 175.431 174.600 0.091 0.000 1.219 232 S CA -0.785 57.466 58.200 0.086 0.000 1.062 232 S CB 0.439 63.696 63.200 0.096 0.000 0.978 232 S HN 0.164 nan 8.310 nan 0.000 0.489 233 N N 2.893 121.647 118.700 0.089 0.000 2.521 233 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 233 N C -0.366 175.180 175.510 0.061 0.000 1.146 233 N CA 0.263 53.351 53.050 0.063 0.000 0.893 233 N CB -0.138 38.375 38.487 0.043 0.000 0.975 233 N HN 0.729 nan 8.380 nan 0.000 0.451 234 Y N 2.154 122.435 120.300 -0.030 0.000 2.496 234 Y HA 0.036 4.585 4.550 -0.001 0.000 0.334 234 Y C -0.114 175.700 175.900 -0.143 0.000 1.080 234 Y CA 0.126 58.172 58.100 -0.089 0.000 1.355 234 Y CB 0.237 38.628 38.460 -0.115 0.000 1.193 234 Y HN -0.229 nan 8.280 nan 0.000 0.523 235 K N 6.079 126.281 120.400 -0.330 0.000 2.345 235 K HA 0.248 4.567 4.320 -0.000 0.000 0.255 235 K C -1.436 174.971 176.600 -0.322 0.000 0.934 235 K CA -0.748 55.422 56.287 -0.194 0.000 0.801 235 K CB 1.525 33.968 32.500 -0.096 0.000 1.137 235 K HN 0.533 nan 8.250 nan 0.000 0.424 236 Y N 3.350 123.663 120.300 0.022 0.000 2.597 236 Y HA 0.008 4.558 4.550 -0.000 0.000 0.336 236 Y C -1.509 174.339 175.900 -0.086 0.000 1.216 236 Y CA -0.904 57.223 58.100 0.044 0.000 1.463 236 Y CB 0.016 38.582 38.460 0.177 0.000 1.303 236 Y HN 0.454 nan 8.280 nan 0.000 0.576 237 P HA 0.459 nan 4.420 nan 0.000 0.279 237 P C -1.226 175.984 177.300 -0.150 0.000 1.282 237 P CA -0.349 62.677 63.100 -0.123 0.000 0.788 237 P CB 1.354 32.928 31.700 -0.210 0.000 1.139 238 A N -0.669 121.973 122.820 -0.297 0.000 2.594 238 A HA 0.641 4.960 4.320 -0.000 0.000 0.291 238 A C -1.560 175.848 177.584 -0.294 0.000 1.105 238 A CA -0.573 51.331 52.037 -0.221 0.000 0.694 238 A CB 1.303 20.225 19.000 -0.129 0.000 1.291 238 A HN 0.243 nan 8.150 nan 0.000 0.410 239 V N 0.990 120.799 119.914 -0.175 0.000 2.483 239 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 239 V C -1.344 174.723 176.094 -0.043 0.000 1.027 239 V CA -0.371 61.834 62.300 -0.158 0.000 0.855 239 V CB 1.412 33.067 31.823 -0.280 0.000 0.995 239 V HN 0.817 nan 8.190 nan 0.000 0.424 240 Y N 3.561 123.799 120.300 -0.102 0.000 2.326 240 Y HA 0.543 5.093 4.550 -0.001 0.000 0.337 240 Y C -0.026 175.895 175.900 0.036 0.000 1.023 240 Y CA -0.540 57.545 58.100 -0.024 0.000 1.143 240 Y CB 1.340 39.782 38.460 -0.029 0.000 1.183 240 Y HN 0.739 nan 8.280 nan 0.000 0.485 241 D N 4.110 124.263 120.400 -0.412 0.000 2.373 241 D HA 0.089 4.728 4.640 -0.000 0.000 0.227 241 D C 0.240 176.332 176.300 -0.346 0.000 1.091 241 D CA -0.183 53.726 54.000 -0.151 0.000 0.840 241 D CB 1.144 41.923 40.800 -0.034 0.000 1.060 241 D HN 0.750 nan 8.370 nan 0.000 0.502 242 D N 2.906 123.326 120.400 0.033 0.000 2.312 242 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 242 D C 1.656 178.018 176.300 0.103 0.000 0.964 242 D CA 0.889 54.996 54.000 0.178 0.000 0.877 242 D CB 0.315 41.318 40.800 0.338 0.000 0.924 242 D HN 0.387 nan 8.370 nan 0.000 0.515 243 K N -0.060 120.387 120.400 0.077 0.000 2.007 243 K HA -0.088 4.231 4.320 -0.000 0.000 0.206 243 K C 0.727 177.344 176.600 0.029 0.000 1.047 243 K CA 1.439 57.762 56.287 0.060 0.000 0.937 243 K CB 0.213 32.750 32.500 0.061 0.000 0.718 243 K HN -0.020 nan 8.250 nan 0.000 0.438 244 D N 0.327 120.728 120.400 0.001 0.000 2.349 244 D HA 0.032 4.671 4.640 -0.000 0.000 0.214 244 D C -0.475 175.785 176.300 -0.066 0.000 1.063 244 D CA 0.251 54.240 54.000 -0.018 0.000 0.847 244 D CB 0.618 41.416 40.800 -0.004 0.000 0.933 244 D HN 0.101 nan 8.370 nan 0.000 0.513 245 K N 0.529 120.853 120.400 -0.126 0.000 3.096 245 K HA -0.200 4.120 4.320 -0.000 0.000 0.266 245 K C -0.335 176.102 176.600 -0.272 0.000 1.043 245 K CA 0.589 56.779 56.287 -0.161 0.000 0.758 245 K CB -1.913 30.619 32.500 0.054 0.000 1.260 245 K HN 0.329 nan 8.250 nan 0.000 0.481 246 K N 0.043 120.169 120.400 -0.458 0.000 2.221 246 K HA 0.332 4.652 4.320 -0.000 0.000 0.258 246 K C -0.135 176.213 176.600 -0.421 0.000 0.944 246 K CA -0.628 55.436 56.287 -0.372 0.000 0.823 246 K CB 2.322 34.612 32.500 -0.350 0.000 1.113 246 K HN 0.277 nan 8.250 nan 0.000 0.431 247 c N 4.791 123.266 118.600 -0.208 0.000 2.325 247 c HA 0.305 4.875 4.570 -0.000 0.000 0.347 247 c C -0.256 173.686 174.090 -0.248 0.000 1.263 247 c CA -0.407 55.898 56.329 -0.041 0.000 1.806 247 c CB -0.857 41.733 42.510 0.133 0.000 2.405 247 c HN 0.691 nan 8.230 nan 0.000 0.537 248 H N 6.637 125.615 119.070 -0.153 0.000 2.595 248 H HA 0.336 4.892 4.556 -0.000 0.000 0.313 248 H C -0.121 175.099 175.328 -0.180 0.000 1.023 248 H CA -0.192 55.743 56.048 -0.189 0.000 1.218 248 H CB 0.941 30.526 29.762 -0.295 0.000 1.403 248 H HN 0.623 nan 8.280 nan 0.000 0.477 249 I N 4.303 124.797 120.570 -0.125 0.000 2.556 249 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 249 I C 0.385 176.488 176.117 -0.023 0.000 1.114 249 I CA -0.064 61.093 61.300 -0.239 0.000 1.418 249 I CB 0.674 38.224 38.000 -0.749 0.000 1.394 249 I HN 0.303 nan 8.210 nan 0.000 0.552 250 L N 6.511 127.771 121.223 0.061 0.000 2.264 250 L HA 0.165 4.504 4.340 -0.000 0.000 0.289 250 L C 0.482 177.583 176.870 0.385 0.000 1.044 250 L CA -0.419 54.558 54.840 0.228 0.000 0.807 250 L CB 0.896 43.072 42.059 0.194 0.000 1.192 250 L HN 0.616 nan 8.230 nan 0.000 0.425 251 Y N 4.547 124.983 120.300 0.226 0.000 2.243 251 Y HA 0.132 4.682 4.550 -0.000 0.000 0.293 251 Y C 0.977 176.993 175.900 0.193 0.000 1.124 251 Y CA 0.614 58.726 58.100 0.020 0.000 1.159 251 Y CB 0.304 38.616 38.460 -0.247 0.000 1.008 251 Y HN 0.351 nan 8.280 nan 0.000 0.527 252 I N 1.221 121.849 120.570 0.096 0.000 2.301 252 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 252 I C 0.877 177.079 176.117 0.142 0.000 1.046 252 I CA 0.070 61.339 61.300 -0.053 0.000 1.282 252 I CB 1.303 39.075 38.000 -0.381 0.000 1.409 252 I HN 0.168 nan 8.210 nan 0.000 0.484 253 A N 5.477 128.369 122.820 0.120 0.000 2.275 253 A HA 0.477 4.796 4.320 -0.000 0.000 0.212 253 A C 1.234 178.883 177.584 0.108 0.000 1.201 253 A CA 0.020 52.167 52.037 0.184 0.000 0.843 253 A CB -0.011 19.106 19.000 0.196 0.000 0.873 253 A HN 0.713 nan 8.150 nan 0.000 0.492 254 A N -0.497 122.281 122.820 -0.070 0.000 2.445 254 A HA 0.431 4.751 4.320 -0.000 0.000 0.242 254 A C 0.641 178.351 177.584 0.209 0.000 1.075 254 A CA 0.243 52.206 52.037 -0.125 0.000 0.777 254 A CB 0.243 18.766 19.000 -0.795 0.000 1.013 254 A HN 0.503 nan 8.150 nan 0.000 0.493 255 Q N -0.380 119.582 119.800 0.271 0.000 2.254 255 Q HA 0.194 4.533 4.340 -0.000 0.000 0.259 255 Q C -0.069 176.158 176.000 0.379 0.000 0.815 255 Q CA 0.324 56.273 55.803 0.242 0.000 0.961 255 Q CB 0.949 29.689 28.738 0.003 0.000 1.140 255 Q HN 0.866 nan 8.270 nan 0.000 0.502 256 E N 0.992 121.376 120.200 0.306 0.000 2.278 256 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 256 E C -1.600 174.846 176.600 -0.257 0.000 0.890 256 E CA -0.398 56.026 56.400 0.039 0.000 0.770 256 E CB 1.079 30.774 29.700 -0.010 0.000 1.212 256 E HN 0.026 nan 8.360 nan 0.000 0.415 257 N N 4.612 122.832 118.700 -0.801 0.000 2.609 257 N HA 0.241 4.980 4.740 -0.000 0.000 0.268 257 N C -1.741 173.589 175.510 -0.300 0.000 1.106 257 N CA -0.279 52.457 53.050 -0.524 0.000 0.823 257 N CB 0.761 38.843 38.487 -0.675 0.000 1.263 257 N HN 0.544 nan 8.380 nan 0.000 0.533 258 N N 1.837 120.474 118.700 -0.105 0.000 2.576 258 N HA 0.437 5.177 4.740 -0.000 0.000 0.269 258 N C -1.301 174.159 175.510 -0.082 0.000 1.058 258 N CA -0.570 52.437 53.050 -0.072 0.000 0.860 258 N CB 1.712 40.151 38.487 -0.080 0.000 1.249 258 N HN 0.474 nan 8.380 nan 0.000 0.525 259 G N 1.682 110.466 108.800 -0.027 0.000 2.753 259 G HA2 0.298 4.258 3.960 -0.000 0.000 0.295 259 G HA3 0.298 4.258 3.960 -0.000 0.000 0.295 259 G C -2.791 172.109 174.900 0.000 0.000 1.437 259 G CA -1.047 44.004 45.100 -0.082 0.000 1.094 259 G HN 0.157 nan 8.290 nan 0.000 0.540 260 P HA 0.089 nan 4.420 nan 0.000 0.285 260 P C 0.822 178.140 177.300 0.030 0.000 1.521 260 P CA 0.222 63.323 63.100 0.003 0.000 0.792 260 P CB -0.097 31.591 31.700 -0.019 0.000 1.613 261 R N -4.597 115.952 120.500 0.081 0.000 2.273 261 R HA 0.090 4.430 4.340 -0.000 0.000 0.117 261 R C 0.717 177.193 176.300 0.294 0.000 0.876 261 R CA -0.167 56.028 56.100 0.158 0.000 2.412 261 R CB -0.597 29.768 30.300 0.109 0.000 1.475 261 R HN -0.049 nan 8.270 nan 0.000 0.504 262 Y N 2.663 122.971 120.300 0.012 0.000 2.519 262 Y HA 0.264 4.814 4.550 -0.000 0.000 0.287 262 Y C 1.163 177.069 175.900 0.010 0.000 1.128 262 Y CA -0.551 57.554 58.100 0.009 0.000 1.282 262 Y CB 0.415 38.870 38.460 -0.009 0.000 1.027 262 Y HN 0.368 nan 8.280 nan 0.000 0.551 263 c N -1.582 117.120 118.600 0.171 0.000 3.086 263 c HA 0.592 5.162 4.570 -0.000 0.000 0.311 263 c C -0.607 173.542 174.090 0.099 0.000 1.260 263 c CA -1.559 54.842 56.329 0.121 0.000 1.426 263 c CB 1.437 44.032 42.510 0.140 0.000 1.826 263 c HN 0.216 nan 8.230 nan 0.000 0.474 264 N N 0.774 119.527 118.700 0.088 0.000 2.456 264 N HA 0.639 5.379 4.740 -0.000 0.000 0.288 264 N C -0.548 175.017 175.510 0.091 0.000 1.059 264 N CA 0.131 53.223 53.050 0.070 0.000 0.946 264 N CB 1.701 40.212 38.487 0.039 0.000 1.150 264 N HN 1.131 nan 8.380 nan 0.000 0.479 265 K N 1.646 122.091 120.400 0.075 0.000 2.527 265 K HA 0.432 4.752 4.320 -0.000 0.000 0.240 265 K C -1.177 175.458 176.600 0.058 0.000 0.989 265 K CA -0.769 55.566 56.287 0.080 0.000 0.985 265 K CB 0.504 33.048 32.500 0.073 0.000 1.221 265 K HN 0.713 nan 8.250 nan 0.000 0.458 266 D N 0.247 120.681 120.400 0.057 0.000 2.615 266 D HA 0.546 5.186 4.640 -0.000 0.000 0.267 266 D C 1.030 177.353 176.300 0.038 0.000 1.236 266 D CA 0.489 54.511 54.000 0.037 0.000 0.839 266 D CB 2.076 42.887 40.800 0.019 0.000 1.380 266 D HN 0.294 nan 8.370 nan 0.000 0.433 267 E N -0.432 119.783 120.200 0.026 0.000 2.099 267 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 267 E C 1.727 178.329 176.600 0.004 0.000 0.962 267 E CA 1.511 57.926 56.400 0.025 0.000 0.826 267 E CB -0.767 28.947 29.700 0.023 0.000 0.788 267 E HN 0.435 nan 8.360 nan 0.000 0.461 268 S N 0.369 116.063 115.700 -0.010 0.000 2.368 268 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 268 S C 1.881 176.437 174.600 -0.073 0.000 1.029 268 S CA 1.214 59.393 58.200 -0.036 0.000 0.988 268 S CB -0.735 62.447 63.200 -0.029 0.000 0.838 268 S HN 0.752 nan 8.310 nan 0.000 0.462 269 K N 1.472 121.838 120.400 -0.057 0.000 2.095 269 K HA 0.412 4.732 4.320 -0.000 0.000 0.258 269 K C 0.844 177.386 176.600 -0.097 0.000 1.120 269 K CA -0.181 56.057 56.287 -0.081 0.000 1.026 269 K CB -0.493 31.981 32.500 -0.043 0.000 1.256 269 K HN 0.391 nan 8.250 nan 0.000 0.360 270 R N 0.601 120.980 120.500 -0.201 0.000 2.189 270 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 270 R C 1.271 177.462 176.300 -0.181 0.000 1.012 270 R CA 0.988 56.962 56.100 -0.211 0.000 1.015 270 R CB 0.361 30.416 30.300 -0.408 0.000 0.938 270 R HN 0.694 nan 8.270 nan 0.000 0.472 271 N N -0.472 118.088 118.700 -0.234 0.000 2.205 271 N HA 0.043 4.783 4.740 -0.000 0.000 0.201 271 N C -0.674 174.776 175.510 -0.100 0.000 1.128 271 N CA 0.067 53.054 53.050 -0.105 0.000 0.867 271 N CB 0.442 38.895 38.487 -0.058 0.000 0.996 271 N HN 0.168 nan 8.380 nan 0.000 0.503 272 S N -0.265 115.375 115.700 -0.100 0.000 2.634 272 S HA 0.250 4.719 4.470 -0.000 0.000 0.261 272 S C 0.402 174.941 174.600 -0.103 0.000 1.271 272 S CA -0.670 57.481 58.200 -0.081 0.000 0.985 272 S CB 0.744 63.917 63.200 -0.044 0.000 0.968 272 S HN 0.129 nan 8.310 nan 0.000 0.568 273 M N 1.468 121.026 119.600 -0.070 0.000 2.185 273 M HA 0.389 4.869 4.480 -0.000 0.000 0.357 273 M C -0.981 175.396 176.300 0.128 0.000 1.260 273 M CA -1.106 54.161 55.300 -0.055 0.000 1.124 273 M CB -0.817 31.748 32.600 -0.058 0.000 1.600 273 M HN 0.614 nan 8.290 nan 0.000 0.467 274 F N 3.512 123.618 119.950 0.260 0.000 2.604 274 F HA -0.074 4.453 4.527 -0.000 0.000 0.390 274 F C 0.500 176.516 175.800 0.360 0.000 1.053 274 F CA -0.469 57.777 58.000 0.410 0.000 1.256 274 F CB 0.186 39.633 39.000 0.745 0.000 0.996 274 F HN 0.453 nan 8.300 nan 0.000 0.564 275 c N 6.019 124.910 118.600 0.485 0.000 2.347 275 c HA 0.597 5.167 4.570 -0.000 0.000 0.353 275 c C -0.237 174.060 174.090 0.345 0.000 1.273 275 c CA -0.647 55.835 56.329 0.254 0.000 1.861 275 c CB -1.170 41.440 42.510 0.167 0.000 2.420 275 c HN 0.674 nan 8.230 nan 0.000 0.542 276 F N 1.886 121.961 119.950 0.209 0.000 2.668 276 F HA 0.856 5.383 4.527 0.000 0.000 0.309 276 F C -0.702 175.140 175.800 0.070 0.000 1.117 276 F CA -1.329 56.746 58.000 0.124 0.000 0.951 276 F CB 1.251 40.353 39.000 0.171 0.000 1.323 276 F HN 0.614 nan 8.300 nan 0.000 0.451 277 R N 0.739 121.373 120.500 0.224 0.000 2.707 277 R HA 0.696 5.036 4.340 -0.000 0.000 0.272 277 R C -3.500 172.828 176.300 0.047 0.000 1.011 277 R CA -2.022 54.139 56.100 0.101 0.000 0.893 277 R CB 2.360 32.681 30.300 0.036 0.000 1.233 277 R HN 0.426 nan 8.270 nan 0.000 0.464 278 P HA 0.364 nan 4.420 nan 0.000 0.277 278 P C -1.153 176.253 177.300 0.177 0.000 1.240 278 P CA -0.245 62.864 63.100 0.014 0.000 0.798 278 P CB 1.672 33.401 31.700 0.049 0.000 0.979 279 A N 2.040 124.936 122.820 0.128 0.000 2.608 279 A HA 0.455 4.775 4.320 -0.000 0.000 0.292 279 A C -1.005 176.504 177.584 -0.126 0.000 1.066 279 A CA -0.768 51.333 52.037 0.106 0.000 0.676 279 A CB 1.214 20.277 19.000 0.105 0.000 1.277 279 A HN 0.400 nan 8.150 nan 0.000 0.413 280 K N 1.696 121.934 120.400 -0.270 0.000 2.291 280 K HA 0.235 4.555 4.320 -0.000 0.000 0.242 280 K C -1.057 175.529 176.600 -0.024 0.000 1.098 280 K CA -0.227 55.953 56.287 -0.179 0.000 1.036 280 K CB 0.573 32.873 32.500 -0.333 0.000 1.655 280 K HN 0.735 nan 8.250 nan 0.000 0.432 281 D N 1.467 121.799 120.400 -0.114 0.000 2.339 281 D HA 0.041 4.681 4.640 -0.000 0.000 0.245 281 D C 1.301 177.489 176.300 -0.187 0.000 1.115 281 D CA -0.250 53.549 54.000 -0.336 0.000 0.917 281 D CB 0.929 41.094 40.800 -1.058 0.000 1.192 281 D HN 0.329 nan 8.370 nan 0.000 0.428 282 I N 1.828 122.332 120.570 -0.109 0.000 2.194 282 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 282 I C 1.778 177.661 176.117 -0.390 0.000 1.093 282 I CA 1.693 62.757 61.300 -0.393 0.000 1.355 282 I CB -0.165 37.610 38.000 -0.375 0.000 1.046 282 I HN 0.528 nan 8.210 nan 0.000 0.413 283 S N 0.051 115.491 115.700 -0.433 0.000 2.500 283 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 283 S C 1.505 175.852 174.600 -0.422 0.000 0.989 283 S CA 0.903 58.865 58.200 -0.397 0.000 0.951 283 S CB -0.966 62.022 63.200 -0.353 0.000 0.759 283 S HN 0.616 nan 8.310 nan 0.000 0.523 284 F N 2.187 121.885 119.950 -0.421 0.000 2.693 284 F HA 0.191 4.718 4.527 -0.001 0.000 0.303 284 F C 2.426 177.946 175.800 -0.467 0.000 1.097 284 F CA -0.382 57.238 58.000 -0.632 0.000 1.330 284 F CB -0.163 38.698 39.000 -0.231 0.000 1.067 284 F HN 0.330 nan 8.300 nan 0.000 0.565 285 Q N 0.583 120.243 119.800 -0.232 0.000 2.181 285 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 285 Q C 0.832 176.785 176.000 -0.079 0.000 0.980 285 Q CA 1.645 57.331 55.803 -0.194 0.000 0.862 285 Q CB -0.361 28.235 28.738 -0.236 0.000 0.905 285 Q HN 0.290 nan 8.270 nan 0.000 0.429 286 N N -0.604 118.069 118.700 -0.045 0.000 2.270 286 N HA 0.065 4.805 4.740 -0.000 0.000 0.198 286 N C -0.848 174.852 175.510 0.316 0.000 1.117 286 N CA 0.129 53.272 53.050 0.155 0.000 0.845 286 N CB 0.375 38.938 38.487 0.127 0.000 0.980 286 N HN 0.204 nan 8.380 nan 0.000 0.486 287 Y N 0.986 121.354 120.300 0.113 0.000 2.320 287 Y HA 0.362 4.911 4.550 -0.001 0.000 0.324 287 Y C 0.875 176.812 175.900 0.062 0.000 1.190 287 Y CA -1.059 57.088 58.100 0.079 0.000 1.215 287 Y CB 0.816 39.312 38.460 0.060 0.000 1.221 287 Y HN -0.280 nan 8.280 nan 0.000 0.486 288 T N 2.677 117.341 114.554 0.183 0.000 2.848 288 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 288 T C -1.442 173.245 174.700 -0.021 0.000 0.995 288 T CA -0.667 61.406 62.100 -0.045 0.000 0.970 288 T CB 0.991 69.682 68.868 -0.294 0.000 0.976 288 T HN 0.395 nan 8.240 nan 0.000 0.441 289 Y N 3.424 123.634 120.300 -0.150 0.000 2.350 289 Y HA 0.601 5.150 4.550 -0.000 0.000 0.340 289 Y C -0.945 174.880 175.900 -0.124 0.000 1.006 289 Y CA -0.918 57.124 58.100 -0.097 0.000 1.166 289 Y CB 0.398 38.818 38.460 -0.067 0.000 1.168 289 Y HN 0.508 nan 8.280 nan 0.000 0.502 290 L N 6.669 127.648 121.223 -0.406 0.000 2.372 290 L HA 0.397 4.736 4.340 -0.000 0.000 0.273 290 L C 0.028 176.741 176.870 -0.261 0.000 0.989 290 L CA -0.820 53.864 54.840 -0.261 0.000 0.841 290 L CB 1.614 43.539 42.059 -0.223 0.000 1.225 290 L HN 0.662 nan 8.230 nan 0.000 0.414 291 S N 2.224 117.856 115.700 -0.113 0.000 2.600 291 S HA 0.143 4.612 4.470 -0.000 0.000 0.265 291 S C 1.238 175.784 174.600 -0.091 0.000 1.325 291 S CA -0.302 57.848 58.200 -0.083 0.000 1.002 291 S CB 0.936 64.123 63.200 -0.021 0.000 0.921 291 S HN 0.806 nan 8.310 nan 0.000 0.554 292 K N 1.154 121.498 120.400 -0.094 0.000 2.286 292 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 292 K C 0.590 177.161 176.600 -0.048 0.000 1.045 292 K CA 1.660 57.901 56.287 -0.076 0.000 0.935 292 K CB -0.567 31.872 32.500 -0.100 0.000 0.737 292 K HN 0.487 nan 8.250 nan 0.000 0.460 293 N N 1.016 119.688 118.700 -0.047 0.000 2.336 293 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 293 N C -0.535 174.976 175.510 0.002 0.000 1.113 293 N CA -0.039 52.996 53.050 -0.025 0.000 0.858 293 N CB 0.355 38.818 38.487 -0.041 0.000 0.970 293 N HN -0.052 nan 8.380 nan 0.000 0.471 294 V N 2.565 122.478 119.914 -0.003 0.000 2.539 294 V HA -0.058 4.062 4.120 -0.000 0.000 0.300 294 V C 0.735 176.885 176.094 0.093 0.000 1.019 294 V CA -0.248 62.066 62.300 0.023 0.000 1.160 294 V CB -0.133 31.659 31.823 -0.052 0.000 0.901 294 V HN 0.055 nan 8.190 nan 0.000 0.481 295 V N 2.590 122.596 119.914 0.153 0.000 2.686 295 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 295 V C 1.316 177.554 176.094 0.241 0.000 1.055 295 V CA -0.496 61.906 62.300 0.170 0.000 1.050 295 V CB 0.895 32.806 31.823 0.147 0.000 0.984 295 V HN 0.745 nan 8.190 nan 0.000 0.482 296 D N 3.489 123.993 120.400 0.173 0.000 2.248 296 D HA -0.234 4.406 4.640 -0.000 0.000 0.189 296 D C 1.397 177.722 176.300 0.042 0.000 1.011 296 D CA 2.750 56.831 54.000 0.135 0.000 0.868 296 D CB -0.118 40.765 40.800 0.138 0.000 0.931 296 D HN 1.016 nan 8.370 nan 0.000 0.449 297 N N 0.364 119.082 118.700 0.030 0.000 2.321 297 N HA -0.033 4.707 4.740 -0.000 0.000 0.242 297 N C 1.540 177.001 175.510 -0.082 0.000 1.141 297 N CA -0.322 52.681 53.050 -0.079 0.000 0.864 297 N CB -1.248 37.220 38.487 -0.032 0.000 1.100 297 N HN 0.532 nan 8.380 nan 0.000 0.510 298 W N 0.883 122.207 121.300 0.039 0.000 2.359 298 W HA -0.077 4.582 4.660 -0.001 0.000 0.275 298 W C 0.317 176.876 176.519 0.068 0.000 1.217 298 W CA 0.439 57.819 57.345 0.059 0.000 1.196 298 W CB -0.507 28.997 29.460 0.072 0.000 1.129 298 W HN 0.149 nan 8.180 nan 0.000 0.566 299 E N 0.999 120.717 120.200 -0.805 0.000 2.150 299 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 299 E C 1.970 178.419 176.600 -0.252 0.000 0.985 299 E CA 1.269 57.227 56.400 -0.735 0.000 0.814 299 E CB -0.099 29.072 29.700 -0.883 0.000 0.752 299 E HN 0.078 nan 8.360 nan 0.000 0.466 300 K N 0.201 120.488 120.400 -0.189 0.000 2.098 300 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 300 K C 1.882 178.451 176.600 -0.052 0.000 1.051 300 K CA 0.758 56.984 56.287 -0.102 0.000 0.957 300 K CB 0.438 32.887 32.500 -0.086 0.000 0.738 300 K HN 0.118 nan 8.250 nan 0.000 0.447 301 V N -2.995 116.918 119.914 -0.002 0.000 3.643 301 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 301 V C 0.324 176.451 176.094 0.056 0.000 1.351 301 V CA -0.556 61.757 62.300 0.023 0.000 1.073 301 V CB -0.242 31.610 31.823 0.048 0.000 0.863 301 V HN -0.007 nan 8.190 nan 0.000 0.436 302 c N 1.384 120.069 118.600 0.142 0.000 2.493 302 c HA 0.716 5.286 4.570 -0.000 0.000 0.326 302 c C -2.596 171.605 174.090 0.185 0.000 1.200 302 c CA -1.246 55.207 56.329 0.206 0.000 1.739 302 c CB 1.708 44.446 42.510 0.381 0.000 2.300 302 c HN 0.328 nan 8.230 nan 0.000 0.500 303 P HA 0.300 nan 4.420 nan 0.000 0.271 303 P C 0.084 177.548 177.300 0.274 0.000 1.216 303 P CA 0.116 63.332 63.100 0.194 0.000 0.776 303 P CB 0.842 32.727 31.700 0.307 0.000 0.881 304 R N 1.771 122.373 120.500 0.170 0.000 3.609 304 R HA 0.213 4.553 4.340 -0.000 0.000 0.149 304 R C -0.112 176.132 176.300 -0.093 0.000 0.948 304 R CA 0.010 56.045 56.100 -0.108 0.000 1.014 304 R CB 0.400 30.632 30.300 -0.113 0.000 1.404 304 R HN 0.267 nan 8.270 nan 0.000 0.493 305 K N 1.708 122.110 120.400 0.003 0.000 2.118 305 K HA 0.273 4.592 4.320 -0.000 0.000 0.267 305 K C -0.727 175.939 176.600 0.111 0.000 0.991 305 K CA -0.659 55.643 56.287 0.026 0.000 0.916 305 K CB 1.020 33.523 32.500 0.004 0.000 1.041 305 K HN 0.202 nan 8.250 nan 0.000 0.455 306 N N 2.018 120.777 118.700 0.098 0.000 2.508 306 N HA 0.097 4.837 4.740 -0.000 0.000 0.264 306 N C -0.430 175.126 175.510 0.077 0.000 1.216 306 N CA 0.020 53.130 53.050 0.099 0.000 0.943 306 N CB 0.637 39.182 38.487 0.097 0.000 1.113 306 N HN 0.283 nan 8.380 nan 0.000 0.447 307 L N 2.255 123.498 121.223 0.034 0.000 2.259 307 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 307 L C 0.739 177.624 176.870 0.025 0.000 1.051 307 L CA -0.478 54.383 54.840 0.035 0.000 0.824 307 L CB 0.529 42.577 42.059 -0.018 0.000 1.206 307 L HN 0.245 nan 8.230 nan 0.000 0.429 308 Q N 2.754 122.590 119.800 0.059 0.000 2.373 308 Q HA 0.105 4.445 4.340 -0.000 0.000 0.255 308 Q C 0.265 176.297 176.000 0.053 0.000 0.980 308 Q CA -0.282 55.556 55.803 0.058 0.000 0.882 308 Q CB 0.415 29.190 28.738 0.061 0.000 1.249 308 Q HN 0.496 nan 8.270 nan 0.000 0.438 309 N N -1.059 117.673 118.700 0.052 0.000 2.741 309 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 309 N C -1.541 173.987 175.510 0.030 0.000 1.115 309 N CA 1.227 54.309 53.050 0.052 0.000 0.724 309 N CB -0.928 37.592 38.487 0.055 0.000 1.090 309 N HN 0.650 nan 8.380 nan 0.000 0.558 310 A N -0.093 122.727 122.820 0.000 0.000 2.486 310 A HA 0.724 5.043 4.320 -0.000 0.000 0.300 310 A C -0.464 177.029 177.584 -0.151 0.000 1.048 310 A CA -0.697 51.276 52.037 -0.108 0.000 0.696 310 A CB 2.139 21.047 19.000 -0.154 0.000 1.278 310 A HN 0.136 nan 8.150 nan 0.000 0.405 311 K N 2.234 122.481 120.400 -0.255 0.000 2.507 311 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 311 K C -1.540 174.884 176.600 -0.294 0.000 0.943 311 K CA -0.494 55.606 56.287 -0.311 0.000 0.794 311 K CB 1.047 33.254 32.500 -0.487 0.000 1.188 311 K HN 0.615 nan 8.250 nan 0.000 0.428 312 F N 1.759 121.640 119.950 -0.115 0.000 2.572 312 F HA 0.247 4.774 4.527 -0.000 0.000 0.370 312 F C 1.349 176.972 175.800 -0.294 0.000 1.103 312 F CA 0.547 58.461 58.000 -0.142 0.000 1.286 312 F CB 1.059 40.140 39.000 0.135 0.000 1.105 312 F HN 0.637 nan 8.300 nan 0.000 0.583 313 G N 3.142 111.895 108.800 -0.078 0.000 2.949 313 G HA2 0.694 4.654 3.960 -0.000 0.000 0.285 313 G HA3 0.694 4.654 3.960 -0.000 0.000 0.285 313 G C -1.799 173.018 174.900 -0.138 0.000 1.395 313 G CA -0.943 44.051 45.100 -0.177 0.000 0.901 313 G HN 0.466 nan 8.290 nan 0.000 0.519 314 L N 0.566 121.719 121.223 -0.118 0.000 2.322 314 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 314 L C -0.489 176.417 176.870 0.061 0.000 1.014 314 L CA -0.819 53.997 54.840 -0.041 0.000 0.815 314 L CB 2.219 44.223 42.059 -0.090 0.000 1.247 314 L HN 0.562 nan 8.230 nan 0.000 0.421 315 W N 5.505 126.776 121.300 -0.048 0.000 2.437 315 W HA 0.425 5.085 4.660 -0.000 0.000 0.312 315 W C -1.531 174.983 176.519 -0.009 0.000 1.242 315 W CA -0.227 57.117 57.345 -0.002 0.000 1.340 315 W CB 1.132 30.621 29.460 0.050 0.000 1.327 315 W HN 0.158 nan 8.180 nan 0.000 0.476 316 V N 6.963 126.664 119.914 -0.355 0.000 2.525 316 V HA 0.087 4.207 4.120 -0.000 0.000 0.299 316 V C -0.325 175.530 176.094 -0.399 0.000 1.034 316 V CA -0.827 61.317 62.300 -0.260 0.000 0.863 316 V CB 1.603 33.325 31.823 -0.168 0.000 0.999 316 V HN 0.512 nan 8.190 nan 0.000 0.423 317 D N 4.201 124.443 120.400 -0.264 0.000 2.802 317 D HA -0.186 4.454 4.640 -0.000 0.000 0.229 317 D C 1.367 177.468 176.300 -0.330 0.000 1.203 317 D CA 1.672 55.547 54.000 -0.209 0.000 0.712 317 D CB -0.942 39.773 40.800 -0.143 0.000 0.973 317 D HN 1.495 nan 8.370 nan 0.000 0.407 318 G N 0.105 108.629 108.800 -0.460 0.000 2.175 318 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.265 318 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.265 318 G C 0.214 174.567 174.900 -0.912 0.000 0.979 318 G CA 0.624 45.462 45.100 -0.437 0.000 0.663 318 G HN 0.694 nan 8.290 nan 0.000 0.533 319 N N -1.245 116.745 118.700 -1.184 0.000 2.262 319 N HA 0.411 5.151 4.740 -0.000 0.000 0.295 319 N C -0.594 174.400 175.510 -0.859 0.000 1.161 319 N CA -0.356 52.163 53.050 -0.885 0.000 0.767 319 N CB 1.862 40.111 38.487 -0.396 0.000 1.499 319 N HN 0.143 nan 8.380 nan 0.000 0.476 320 c N 2.876 121.276 118.600 -0.334 0.000 2.322 320 c HA 0.320 4.890 4.570 -0.000 0.000 0.343 320 c C -0.003 174.020 174.090 -0.111 0.000 1.190 320 c CA -0.358 55.950 56.329 -0.035 0.000 1.704 320 c CB -1.443 41.172 42.510 0.176 0.000 2.293 320 c HN 0.530 nan 8.230 nan 0.000 0.523 321 E N 3.172 123.291 120.200 -0.134 0.000 2.250 321 E HA 0.292 4.642 4.350 -0.000 0.000 0.269 321 E C -0.281 176.229 176.600 -0.150 0.000 1.018 321 E CA -0.471 55.845 56.400 -0.140 0.000 0.873 321 E CB 0.858 30.472 29.700 -0.143 0.000 1.134 321 E HN 0.645 nan 8.360 nan 0.000 0.403 322 D N 1.005 121.311 120.400 -0.156 0.000 2.423 322 D HA 0.043 4.682 4.640 -0.000 0.000 0.238 322 D C 0.387 176.555 176.300 -0.220 0.000 1.142 322 D CA 0.009 53.893 54.000 -0.193 0.000 0.884 322 D CB 0.711 41.413 40.800 -0.163 0.000 1.199 322 D HN 0.189 nan 8.370 nan 0.000 0.438 323 I N 3.716 124.089 120.570 -0.327 0.000 2.662 323 I HA -0.061 4.109 4.170 -0.000 0.000 0.285 323 I C -1.088 174.901 176.117 -0.213 0.000 1.161 323 I CA -1.089 59.974 61.300 -0.395 0.000 1.415 323 I CB -0.049 37.455 38.000 -0.827 0.000 1.385 323 I HN 0.183 nan 8.210 nan 0.000 0.552 324 P HA -0.122 nan 4.420 nan 0.000 0.216 324 P C 0.398 177.732 177.300 0.056 0.000 1.153 324 P CA 1.439 64.518 63.100 -0.034 0.000 0.848 324 P CB 0.143 31.833 31.700 -0.017 0.000 0.787 325 H N -0.624 118.431 119.070 -0.026 0.000 2.587 325 H HA 0.478 5.034 4.556 -0.000 0.000 0.325 325 H C -1.515 173.890 175.328 0.129 0.000 1.012 325 H CA -0.693 55.386 56.048 0.051 0.000 1.213 325 H CB 1.149 30.962 29.762 0.084 0.000 1.431 325 H HN -0.241 nan 8.280 nan 0.000 0.492 326 V N 5.393 125.129 119.914 -0.296 0.000 2.709 326 V HA 0.199 4.319 4.120 -0.000 0.000 0.308 326 V C -0.760 175.181 176.094 -0.254 0.000 1.062 326 V CA -0.816 61.407 62.300 -0.129 0.000 0.901 326 V CB 2.265 34.087 31.823 -0.001 0.000 1.003 326 V HN 0.839 nan 8.190 nan 0.000 0.425 327 N N 3.456 122.062 118.700 -0.157 0.000 2.408 327 N HA 0.425 5.165 4.740 -0.000 0.000 0.280 327 N C -0.938 174.318 175.510 -0.423 0.000 1.002 327 N CA -0.521 52.353 53.050 -0.293 0.000 0.907 327 N CB 1.746 40.112 38.487 -0.201 0.000 1.161 327 N HN 0.696 nan 8.380 nan 0.000 0.488 328 E N 3.203 123.045 120.200 -0.596 0.000 2.151 328 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 328 E C -1.379 174.808 176.600 -0.688 0.000 0.936 328 E CA -0.459 55.686 56.400 -0.425 0.000 0.777 328 E CB 0.790 30.377 29.700 -0.187 0.000 1.108 328 E HN 0.370 nan 8.360 nan 0.000 0.401 329 F N 4.144 124.124 119.950 0.050 0.000 2.576 329 F HA 0.422 4.948 4.527 -0.000 0.000 0.313 329 F C -2.080 173.752 175.800 0.053 0.000 1.078 329 F CA -2.262 55.759 58.000 0.034 0.000 0.921 329 F CB 1.922 40.931 39.000 0.016 0.000 1.232 329 F HN 0.337 nan 8.300 nan 0.000 0.459 330 P HA 0.346 nan 4.420 nan 0.000 0.271 330 P C -1.306 176.089 177.300 0.158 0.000 1.218 330 P CA -0.149 63.045 63.100 0.156 0.000 0.780 330 P CB 1.241 33.005 31.700 0.107 0.000 0.901 331 A N 3.213 126.139 122.820 0.177 0.000 2.485 331 A HA 0.375 4.695 4.320 -0.000 0.000 0.285 331 A C 0.990 178.686 177.584 0.188 0.000 1.045 331 A CA -0.696 51.423 52.037 0.136 0.000 0.792 331 A CB 0.119 19.185 19.000 0.110 0.000 1.307 331 A HN 0.563 nan 8.150 nan 0.000 0.406 332 I N -0.690 119.937 120.570 0.096 0.000 2.493 332 I HA 0.096 4.266 4.170 -0.000 0.000 0.254 332 I C 0.446 176.654 176.117 0.152 0.000 1.160 332 I CA 1.310 62.679 61.300 0.114 0.000 1.445 332 I CB -0.398 37.642 38.000 0.065 0.000 1.086 332 I HN 0.587 nan 8.210 nan 0.000 0.433 333 D N -0.695 119.732 120.400 0.044 0.000 2.677 333 D HA 0.174 4.813 4.640 -0.000 0.000 0.298 333 D C 0.368 176.359 176.300 -0.515 0.000 1.250 333 D CA -0.770 53.209 54.000 -0.035 0.000 0.888 333 D CB 1.044 41.867 40.800 0.038 0.000 1.397 333 D HN -0.095 nan 8.370 nan 0.000 0.461 334 L N 0.022 120.978 121.223 -0.444 0.000 2.046 334 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 334 L C 1.918 178.626 176.870 -0.270 0.000 1.077 334 L CA 1.637 56.155 54.840 -0.536 0.000 0.747 334 L CB -0.950 41.037 42.059 -0.120 0.000 0.896 334 L HN 0.556 nan 8.230 nan 0.000 0.432 335 F N 0.781 120.603 119.950 -0.213 0.000 2.091 335 F HA -0.241 4.286 4.527 0.000 0.000 0.299 335 F C 2.334 178.040 175.800 -0.157 0.000 1.103 335 F CA 2.081 59.993 58.000 -0.147 0.000 1.228 335 F CB -0.441 38.494 39.000 -0.109 0.000 0.984 335 F HN 0.198 nan 8.300 nan 0.000 0.477 336 E N -0.297 119.675 120.200 -0.380 0.000 2.118 336 E HA -0.250 4.099 4.350 -0.000 0.000 0.195 336 E C 2.556 178.957 176.600 -0.331 0.000 0.992 336 E CA 1.316 57.467 56.400 -0.415 0.000 0.804 336 E CB -1.464 28.115 29.700 -0.202 0.000 0.741 336 E HN 0.582 nan 8.360 nan 0.000 0.458 337 c N 1.688 120.096 118.600 -0.322 0.000 2.446 337 c HA -0.037 4.532 4.570 -0.000 0.000 0.277 337 c C 2.530 176.544 174.090 -0.126 0.000 1.275 337 c CA 0.937 57.153 56.329 -0.188 0.000 1.727 337 c CB -1.158 41.203 42.510 -0.249 0.000 2.010 337 c HN 0.453 nan 8.230 nan 0.000 0.486 338 N N 0.388 118.992 118.700 -0.160 0.000 2.104 338 N HA -0.167 4.572 4.740 -0.000 0.000 0.190 338 N C 1.872 177.312 175.510 -0.116 0.000 1.024 338 N CA 1.315 54.311 53.050 -0.089 0.000 0.853 338 N CB -0.354 38.103 38.487 -0.050 0.000 1.008 338 N HN 0.581 nan 8.380 nan 0.000 0.424 339 K N 0.758 120.981 120.400 -0.294 0.000 2.020 339 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 339 K C 2.267 178.802 176.600 -0.109 0.000 1.050 339 K CA 1.104 57.225 56.287 -0.277 0.000 0.929 339 K CB -0.285 31.912 32.500 -0.506 0.000 0.714 339 K HN 0.271 nan 8.250 nan 0.000 0.443 340 L N 0.593 121.729 121.223 -0.144 0.000 2.046 340 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 340 L C 2.447 179.271 176.870 -0.077 0.000 1.077 340 L CA 0.881 55.641 54.840 -0.133 0.000 0.747 340 L CB -0.488 41.489 42.059 -0.136 0.000 0.896 340 L HN 0.000 nan 8.230 nan 0.000 0.432 341 V N -0.407 119.497 119.914 -0.016 0.000 2.307 341 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 341 V C 2.258 178.344 176.094 -0.013 0.000 1.045 341 V CA 1.865 64.169 62.300 0.006 0.000 1.024 341 V CB -0.624 31.214 31.823 0.026 0.000 0.651 341 V HN 0.331 nan 8.190 nan 0.000 0.449 342 F N 1.436 121.312 119.950 -0.124 0.000 2.120 342 F HA -0.208 4.319 4.527 0.000 0.000 0.300 342 F C 2.483 178.207 175.800 -0.128 0.000 1.095 342 F CA 1.968 59.889 58.000 -0.131 0.000 1.249 342 F CB -0.215 38.708 39.000 -0.129 0.000 0.995 342 F HN 0.147 nan 8.300 nan 0.000 0.480 343 E N 0.333 120.473 120.200 -0.101 0.000 2.267 343 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 343 E C 2.094 178.552 176.600 -0.236 0.000 0.998 343 E CA 1.172 57.457 56.400 -0.191 0.000 0.830 343 E CB -0.332 29.293 29.700 -0.125 0.000 0.751 343 E HN 0.497 nan 8.360 nan 0.000 0.491 344 L N 0.850 121.958 121.223 -0.191 0.000 2.693 344 L HA 0.077 4.416 4.340 -0.000 0.000 0.235 344 L C 1.067 177.892 176.870 -0.075 0.000 1.127 344 L CA -0.250 54.514 54.840 -0.126 0.000 0.914 344 L CB 0.229 42.235 42.059 -0.089 0.000 1.193 344 L HN -0.059 nan 8.230 nan 0.000 0.502 345 S N 0.455 116.035 115.700 -0.201 0.000 2.617 345 S HA 0.485 4.954 4.470 -0.000 0.000 0.259 345 S C 0.649 175.138 174.600 -0.184 0.000 1.301 345 S CA -0.463 57.609 58.200 -0.213 0.000 0.984 345 S CB 1.089 64.094 63.200 -0.325 0.000 0.954 345 S HN 0.148 nan 8.310 nan 0.000 0.572 346 A N 0.924 123.649 122.820 -0.159 0.000 2.598 346 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 346 A C 0.496 178.000 177.584 -0.133 0.000 1.032 346 A CA 0.343 52.318 52.037 -0.103 0.000 0.760 346 A CB -0.734 18.225 19.000 -0.068 0.000 0.946 346 A HN 1.166 nan 8.150 nan 0.000 0.512 347 S N 1.040 116.677 115.700 -0.104 0.000 2.614 347 S HA 0.460 4.930 4.470 -0.000 0.000 0.288 347 S C -0.399 174.151 174.600 -0.083 0.000 1.137 347 S CA -0.756 57.375 58.200 -0.115 0.000 0.992 347 S CB 1.111 64.233 63.200 -0.130 0.000 1.026 347 S HN 0.588 nan 8.310 nan 0.000 0.486 348 D N 2.451 122.803 120.400 -0.080 0.000 2.328 348 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 348 D C 0.433 176.702 176.300 -0.052 0.000 1.072 348 D CA 0.246 54.202 54.000 -0.073 0.000 0.850 348 D CB 0.230 40.983 40.800 -0.078 0.000 0.922 348 D HN 0.522 nan 8.370 nan 0.000 0.516 349 Q N 1.681 121.451 119.800 -0.050 0.000 2.332 349 Q HA 0.219 4.559 4.340 -0.000 0.000 0.263 349 Q C -2.176 173.809 176.000 -0.024 0.000 0.979 349 Q CA -1.037 54.747 55.803 -0.032 0.000 0.885 349 Q CB 0.787 29.501 28.738 -0.041 0.000 1.218 349 Q HN -0.056 nan 8.270 nan 0.000 0.405 355 Q N -0.316 119.501 119.800 0.028 0.000 2.167 355 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 355 Q C 0.526 176.344 176.000 -0.303 0.000 0.970 355 Q CA 1.973 57.665 55.803 -0.185 0.000 0.855 355 Q CB 0.069 28.613 28.738 -0.324 0.000 0.911 355 Q HN 0.657 nan 8.270 nan 0.000 0.438 356 H N -1.555 117.619 119.070 0.174 0.000 2.855 356 H HA 0.244 4.800 4.556 -0.000 0.000 0.363 356 H C -1.195 174.053 175.328 -0.133 0.000 1.185 356 H CA -1.128 54.977 56.048 0.096 0.000 1.174 356 H CB 0.888 30.661 29.762 0.019 0.000 1.857 356 H HN 0.002 nan 8.280 nan 0.000 0.565 357 L N 2.909 123.992 121.223 -0.234 0.000 2.404 357 L HA 0.087 4.427 4.340 -0.000 0.000 0.277 357 L C 0.702 177.417 176.870 -0.259 0.000 1.184 357 L CA -0.110 54.375 54.840 -0.591 0.000 1.013 357 L CB -0.982 40.726 42.059 -0.584 0.000 1.318 357 L HN 0.685 nan 8.230 nan 0.000 0.435 358 T N -1.161 113.297 114.554 -0.161 0.000 2.788 358 T HA 0.181 4.531 4.350 -0.000 0.000 0.280 358 T C 0.967 175.630 174.700 -0.061 0.000 0.984 358 T CA -0.507 61.558 62.100 -0.058 0.000 0.972 358 T CB 0.700 69.587 68.868 0.032 0.000 1.039 358 T HN 0.430 nan 8.240 nan 0.000 0.530 359 D N -0.597 119.799 120.400 -0.006 0.000 2.123 359 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 359 D C 1.513 177.865 176.300 0.087 0.000 0.992 359 D CA 1.414 55.428 54.000 0.024 0.000 0.833 359 D CB -0.453 40.373 40.800 0.044 0.000 0.954 359 D HN 0.671 nan 8.370 nan 0.000 0.455 360 Y N 1.925 122.222 120.300 -0.005 0.000 2.242 360 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 360 Y C 2.018 177.936 175.900 0.031 0.000 1.137 360 Y CA 1.261 59.368 58.100 0.013 0.000 1.181 360 Y CB 0.063 38.528 38.460 0.008 0.000 0.989 360 Y HN -0.141 nan 8.280 nan 0.000 0.527 361 E N 0.427 120.576 120.200 -0.086 0.000 2.150 361 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 361 E C 2.021 178.570 176.600 -0.084 0.000 0.985 361 E CA 1.088 57.404 56.400 -0.140 0.000 0.814 361 E CB -0.156 29.452 29.700 -0.153 0.000 0.752 361 E HN 0.542 nan 8.360 nan 0.000 0.466 362 K N 0.433 120.804 120.400 -0.047 0.000 2.025 362 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 362 K C 2.319 179.077 176.600 0.264 0.000 1.049 362 K CA 0.782 57.142 56.287 0.122 0.000 0.933 362 K CB -0.134 32.327 32.500 -0.066 0.000 0.714 362 K HN 0.055 nan 8.250 nan 0.000 0.438 363 I N 1.537 122.178 120.570 0.119 0.000 2.163 363 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 363 I C 2.131 178.268 176.117 0.032 0.000 1.085 363 I CA 1.456 62.830 61.300 0.123 0.000 1.347 363 I CB -0.176 37.856 38.000 0.053 0.000 1.044 363 I HN 0.128 nan 8.210 nan 0.000 0.408 364 K N 0.447 120.765 120.400 -0.137 0.000 2.209 364 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 364 K C 1.665 178.267 176.600 0.002 0.000 1.048 364 K CA 1.233 57.443 56.287 -0.127 0.000 0.940 364 K CB -0.135 32.214 32.500 -0.251 0.000 0.729 364 K HN 0.441 nan 8.250 nan 0.000 0.451 365 E N -0.701 119.551 120.200 0.086 0.000 2.489 365 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 365 E C 0.721 177.336 176.600 0.025 0.000 1.057 365 E CA 0.303 56.768 56.400 0.108 0.000 0.866 365 E CB 0.477 30.319 29.700 0.237 0.000 0.916 365 E HN 0.496 nan 8.360 nan 0.000 0.500 366 G N 0.939 109.777 108.800 0.063 0.000 2.163 366 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.213 366 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.213 366 G C -0.014 174.893 174.900 0.012 0.000 0.991 366 G CA -0.524 44.602 45.100 0.043 0.000 0.653 366 G HN 0.164 nan 8.290 nan 0.000 0.518 367 F N 0.394 120.418 119.950 0.124 0.000 2.459 367 F HA 0.529 5.056 4.527 -0.000 0.000 0.346 367 F C 1.531 177.345 175.800 0.023 0.000 1.128 367 F CA 0.976 59.011 58.000 0.057 0.000 1.268 367 F CB 1.317 40.347 39.000 0.051 0.000 1.161 367 F HN 0.043 nan 8.300 nan 0.000 0.583 368 K N 0.782 121.197 120.400 0.026 0.000 2.504 368 K HA 0.227 4.547 4.320 -0.000 0.000 0.203 368 K C -0.509 175.905 176.600 -0.311 0.000 1.350 368 K CA 0.036 56.062 56.287 -0.435 0.000 0.953 368 K CB 0.415 32.423 32.500 -0.820 0.000 1.243 368 K HN 0.681 nan 8.250 nan 0.000 0.534 369 N N 0.067 118.672 118.700 -0.159 0.000 2.238 369 N HA 0.305 5.045 4.740 -0.000 0.000 0.302 369 N C -1.578 173.917 175.510 -0.026 0.000 1.072 369 N CA -0.483 52.512 53.050 -0.093 0.000 0.792 369 N CB 1.980 40.415 38.487 -0.086 0.000 1.425 369 N HN 0.024 nan 8.380 nan 0.000 0.478 370 K N -0.061 120.326 120.400 -0.021 0.000 2.540 370 K HA 0.603 4.923 4.320 -0.000 0.000 0.218 370 K C 0.201 176.789 176.600 -0.020 0.000 1.017 370 K CA -0.128 56.137 56.287 -0.037 0.000 1.029 370 K CB -0.584 31.886 32.500 -0.049 0.000 1.348 370 K HN 1.075 nan 8.250 nan 0.000 0.508 371 N N 0.528 119.223 118.700 -0.008 0.000 2.648 371 N HA 0.272 5.012 4.740 -0.000 0.000 0.265 371 N C 0.863 176.372 175.510 -0.002 0.000 1.100 371 N CA 1.111 54.156 53.050 -0.007 0.000 0.715 371 N CB -2.232 36.241 38.487 -0.023 0.000 0.881 371 N HN 2.435 nan 8.380 nan 0.000 0.548 372 A N -3.403 119.431 122.820 0.023 0.000 2.745 372 A HA 0.458 4.777 4.320 -0.000 0.000 0.296 372 A C 1.097 178.685 177.584 0.007 0.000 1.500 372 A CA 2.314 54.359 52.037 0.013 0.000 0.766 372 A CB -1.919 17.063 19.000 -0.030 0.000 1.030 372 A HN 2.924 nan 8.150 nan 0.000 0.489 373 S N 0.169 115.875 115.700 0.011 0.000 2.570 373 S HA 0.803 5.272 4.470 -0.000 0.000 0.270 373 S C -0.202 174.399 174.600 0.002 0.000 1.149 373 S CA -0.561 57.643 58.200 0.005 0.000 0.837 373 S CB 0.602 63.803 63.200 0.002 0.000 1.124 373 S HN 0.775 nan 8.310 nan 0.000 0.465 374 M N 2.427 122.036 119.600 0.016 0.000 2.233 374 M HA 0.400 4.880 4.480 -0.000 0.000 0.350 374 M C -0.122 176.230 176.300 0.086 0.000 1.176 374 M CA -0.509 54.817 55.300 0.043 0.000 1.150 374 M CB -0.115 32.547 32.600 0.103 0.000 1.530 374 M HN 0.584 nan 8.290 nan 0.000 0.459 375 I N 3.234 123.893 120.570 0.148 0.000 2.416 375 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 375 I C 0.679 176.924 176.117 0.215 0.000 1.051 375 I CA -0.103 61.301 61.300 0.173 0.000 1.375 375 I CB 0.429 38.546 38.000 0.194 0.000 1.407 375 I HN 0.552 nan 8.210 nan 0.000 0.516 391 K N 2.183 122.505 120.400 -0.129 0.000 2.307 391 K HA 0.477 4.797 4.320 -0.000 0.000 0.263 391 K C 0.835 177.245 176.600 -0.318 0.000 0.973 391 K CA 0.046 56.150 56.287 -0.304 0.000 0.846 391 K CB 2.014 34.201 32.500 -0.522 0.000 1.100 391 K HN 0.617 nan 8.250 nan 0.000 0.438 392 S N 1.837 117.392 115.700 -0.241 0.000 2.425 392 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 392 S C 0.679 175.261 174.600 -0.030 0.000 1.024 392 S CA 0.441 58.580 58.200 -0.101 0.000 0.951 392 S CB -0.253 62.914 63.200 -0.055 0.000 0.796 392 S HN 0.810 nan 8.310 nan 0.000 0.498 393 H N 0.893 119.968 119.070 0.008 0.000 2.899 393 H HA -0.156 4.400 4.556 -0.000 0.000 0.282 393 H C 1.310 176.655 175.328 0.028 0.000 1.198 393 H CA 0.918 56.971 56.048 0.009 0.000 1.140 393 H CB -1.949 27.822 29.762 0.016 0.000 1.317 393 H HN 0.999 nan 8.280 nan 0.000 0.375 394 G N -0.353 108.507 108.800 0.100 0.000 2.175 394 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 394 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 394 G C 0.300 175.243 174.900 0.071 0.000 0.982 394 G CA 0.395 45.559 45.100 0.107 0.000 0.641 394 G HN 0.457 nan 8.290 nan 0.000 0.527 395 K N 0.895 121.346 120.400 0.085 0.000 2.368 395 K HA 0.541 4.861 4.320 -0.000 0.000 0.282 395 K C 0.697 177.313 176.600 0.027 0.000 1.035 395 K CA 0.606 56.942 56.287 0.081 0.000 0.973 395 K CB 1.155 33.711 32.500 0.092 0.000 0.957 395 K HN 0.962 nan 8.250 nan 0.000 0.474 396 G N 1.619 110.424 108.800 0.008 0.000 2.327 396 G HA2 0.012 3.972 3.960 -0.000 0.000 0.291 396 G HA3 0.012 3.972 3.960 -0.000 0.000 0.291 396 G C -1.850 172.999 174.900 -0.085 0.000 1.290 396 G CA -0.979 44.113 45.100 -0.014 0.000 0.857 396 G HN 0.416 nan 8.290 nan 0.000 0.520 397 Y N 2.189 122.477 120.300 -0.020 0.000 2.570 397 Y HA 0.259 4.809 4.550 -0.000 0.000 0.336 397 Y C 1.553 177.332 175.900 -0.202 0.000 1.284 397 Y CA -0.384 57.710 58.100 -0.009 0.000 1.761 397 Y CB 0.244 38.724 38.460 0.034 0.000 1.724 397 Y HN 0.363 nan 8.280 nan 0.000 0.455 398 N N 0.741 119.184 118.700 -0.429 0.000 2.299 398 N HA -0.004 4.736 4.740 -0.000 0.000 0.187 398 N C -0.542 174.392 175.510 -0.960 0.000 1.099 398 N CA 0.374 52.878 53.050 -0.910 0.000 0.867 398 N CB 0.466 37.995 38.487 -1.597 0.000 0.974 398 N HN 0.457 nan 8.380 nan 0.000 0.477 399 W N 0.418 121.478 121.300 -0.399 0.000 2.915 399 W HA 0.622 5.282 4.660 -0.000 0.000 0.337 399 W C 0.017 176.244 176.519 -0.487 0.000 1.102 399 W CA -1.018 55.996 57.345 -0.552 0.000 1.224 399 W CB 1.811 30.544 29.460 -1.213 0.000 1.416 399 W HN -0.244 nan 8.180 nan 0.000 0.503 400 G N 1.877 110.781 108.800 0.173 0.000 2.638 400 G HA2 0.341 4.300 3.960 -0.000 0.000 0.302 400 G HA3 0.341 4.300 3.960 -0.000 0.000 0.302 400 G C -1.196 173.997 174.900 0.488 0.000 1.365 400 G CA -0.708 44.572 45.100 0.301 0.000 0.987 400 G HN 0.301 nan 8.290 nan 0.000 0.495 401 N N 0.479 119.505 118.700 0.544 0.000 2.437 401 N HA 0.233 4.973 4.740 -0.000 0.000 0.259 401 N C -1.529 174.285 175.510 0.507 0.000 0.983 401 N CA -0.347 52.994 53.050 0.485 0.000 0.937 401 N CB 1.938 40.651 38.487 0.378 0.000 1.122 401 N HN 0.506 nan 8.380 nan 0.000 0.499 402 Y N 2.694 123.162 120.300 0.279 0.000 2.367 402 Y HA 0.253 4.803 4.550 -0.000 0.000 0.342 402 Y C -0.048 175.773 175.900 -0.130 0.000 0.979 402 Y CA -0.937 57.229 58.100 0.111 0.000 1.161 402 Y CB 0.379 38.879 38.460 0.067 0.000 1.155 402 Y HN 0.362 nan 8.280 nan 0.000 0.503 403 N N 3.918 122.118 118.700 -0.834 0.000 2.401 403 N HA 0.000 4.740 4.740 -0.000 0.000 0.255 403 N C 0.923 175.708 175.510 -1.209 0.000 1.110 403 N CA 0.602 52.944 53.050 -1.180 0.000 0.949 403 N CB 1.180 39.147 38.487 -0.867 0.000 1.110 403 N HN 0.880 nan 8.380 nan 0.000 0.490 404 T N 0.392 114.391 114.554 -0.925 0.000 2.995 404 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 404 T C 1.071 175.573 174.700 -0.331 0.000 1.091 404 T CA 0.805 62.557 62.100 -0.580 0.000 1.128 404 T CB 0.201 68.948 68.868 -0.202 0.000 0.891 404 T HN 0.341 nan 8.240 nan 0.000 0.492 405 E N 1.797 121.796 120.200 -0.334 0.000 2.060 405 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 405 E C 2.531 179.033 176.600 -0.163 0.000 0.974 405 E CA 1.774 58.057 56.400 -0.195 0.000 0.808 405 E CB -0.555 29.042 29.700 -0.171 0.000 0.768 405 E HN 0.816 nan 8.360 nan 0.000 0.453 406 T N -2.091 112.336 114.554 -0.210 0.000 3.060 406 T HA 0.080 4.429 4.350 -0.000 0.000 0.249 406 T C 0.494 175.125 174.700 -0.114 0.000 1.079 406 T CA -0.040 61.978 62.100 -0.135 0.000 1.013 406 T CB 0.114 68.912 68.868 -0.118 0.000 0.975 406 T HN 0.049 nan 8.240 nan 0.000 0.518 407 Q N 0.851 120.538 119.800 -0.189 0.000 2.460 407 Q HA -0.112 4.228 4.340 -0.000 0.000 0.311 407 Q C -1.033 175.001 176.000 0.056 0.000 1.396 407 Q CA 0.382 56.159 55.803 -0.043 0.000 0.838 407 Q CB -0.797 27.984 28.738 0.072 0.000 1.140 407 Q HN 0.426 nan 8.270 nan 0.000 0.415 408 K N 0.352 120.719 120.400 -0.055 0.000 2.324 408 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 408 K C -0.579 176.134 176.600 0.187 0.000 0.932 408 K CA -0.648 55.680 56.287 0.068 0.000 0.799 408 K CB 2.147 34.651 32.500 0.006 0.000 1.154 408 K HN 0.257 nan 8.250 nan 0.000 0.425 409 c N 3.089 121.861 118.600 0.287 0.000 2.251 409 c HA 0.338 4.908 4.570 -0.000 0.000 0.323 409 c C -0.279 173.983 174.090 0.287 0.000 1.241 409 c CA -0.419 56.124 56.329 0.357 0.000 1.601 409 c CB -0.730 41.975 42.510 0.325 0.000 2.251 409 c HN 0.720 nan 8.230 nan 0.000 0.488 410 E N 5.943 126.328 120.200 0.309 0.000 2.035 410 E HA 0.390 4.740 4.350 -0.000 0.000 0.271 410 E C -0.579 176.258 176.600 0.395 0.000 0.953 410 E CA 0.082 56.652 56.400 0.282 0.000 0.777 410 E CB 0.760 30.627 29.700 0.279 0.000 1.104 410 E HN 0.674 nan 8.360 nan 0.000 0.408 411 I N 4.407 125.184 120.570 0.344 0.000 2.392 411 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 411 I C -0.176 176.241 176.117 0.501 0.000 0.985 411 I CA -0.842 60.677 61.300 0.364 0.000 1.221 411 I CB 0.379 38.580 38.000 0.336 0.000 1.366 411 I HN 0.367 nan 8.210 nan 0.000 0.467 412 F N 3.148 123.356 119.950 0.430 0.000 2.715 412 F HA 0.532 5.058 4.527 -0.000 0.000 0.318 412 F C -0.074 175.867 175.800 0.234 0.000 1.141 412 F CA -1.032 57.171 58.000 0.339 0.000 0.950 412 F CB 1.010 40.096 39.000 0.143 0.000 1.374 412 F HN 0.431 nan 8.300 nan 0.000 0.477 413 N N -0.000 118.734 118.700 0.058 0.000 2.194 413 N HA 0.153 4.893 4.740 -0.000 0.000 0.231 413 N C -0.994 174.575 175.510 0.099 0.000 1.247 413 N CA 0.305 53.267 53.050 -0.147 0.000 0.884 413 N CB 0.405 38.237 38.487 -1.092 0.000 1.146 413 N HN 0.648 nan 8.380 nan 0.000 0.516 414 V N -0.769 119.177 119.914 0.054 0.000 2.547 414 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 414 V C 0.284 175.987 176.094 -0.652 0.000 1.040 414 V CA -1.373 60.835 62.300 -0.154 0.000 0.913 414 V CB 1.040 32.813 31.823 -0.083 0.000 0.992 414 V HN 0.259 nan 8.190 nan 0.000 0.449 415 K N 4.843 124.847 120.400 -0.659 0.000 2.447 415 K HA 0.386 4.706 4.320 -0.000 0.000 0.281 415 K C -2.439 173.818 176.600 -0.572 0.000 1.031 415 K CA -0.700 55.076 56.287 -0.852 0.000 1.019 415 K CB 0.279 32.623 32.500 -0.261 0.000 0.918 415 K HN 0.616 nan 8.250 nan 0.000 0.476 416 P HA 0.059 nan 4.420 nan 0.000 0.278 416 P C -0.334 176.880 177.300 -0.143 0.000 1.238 416 P CA -0.537 62.337 63.100 -0.378 0.000 0.794 416 P CB 1.430 32.819 31.700 -0.517 0.000 0.955 417 T N -2.396 112.138 114.554 -0.034 0.000 3.043 417 T HA 0.336 4.686 4.350 -0.000 0.000 0.272 417 T C 0.556 175.319 174.700 0.105 0.000 0.990 417 T CA -0.150 61.989 62.100 0.066 0.000 0.897 417 T CB -1.063 67.859 68.868 0.091 0.000 1.111 417 T HN 0.708 nan 8.240 nan 0.000 0.529 418 c N -0.084 118.525 118.600 0.014 0.000 3.295 418 c HA 0.795 5.365 4.570 -0.000 0.000 0.341 418 c C -1.557 172.208 174.090 -0.541 0.000 1.418 418 c CA -1.596 54.562 56.329 -0.284 0.000 1.240 418 c CB 0.607 43.139 42.510 0.036 0.000 1.562 418 c HN 0.367 nan 8.230 nan 0.000 0.457 419 L N 1.425 121.829 121.223 -1.365 0.000 2.322 419 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 419 L C -0.557 175.957 176.870 -0.592 0.000 1.014 419 L CA -0.635 53.612 54.840 -0.988 0.000 0.815 419 L CB 1.558 42.814 42.059 -1.339 0.000 1.247 419 L HN 0.621 nan 8.230 nan 0.000 0.421 420 I N 2.783 123.159 120.570 -0.323 0.000 2.325 420 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 420 I C 0.041 176.072 176.117 -0.144 0.000 1.019 420 I CA -0.099 61.096 61.300 -0.174 0.000 1.302 420 I CB 0.767 38.658 38.000 -0.181 0.000 1.401 420 I HN 0.550 nan 8.210 nan 0.000 0.485 421 N N 5.605 124.284 118.700 -0.035 0.000 2.448 421 N HA 0.114 4.854 4.740 -0.000 0.000 0.250 421 N C -0.568 174.954 175.510 0.019 0.000 1.136 421 N CA -0.198 52.858 53.050 0.011 0.000 0.953 421 N CB 0.141 38.682 38.487 0.090 0.000 1.251 421 N HN 0.430 nan 8.380 nan 0.000 0.502 422 N N 0.489 119.203 118.700 0.023 0.000 2.399 422 N HA 0.105 4.845 4.740 -0.000 0.000 0.284 422 N C 0.276 175.855 175.510 0.114 0.000 1.025 422 N CA -0.498 52.598 53.050 0.077 0.000 0.885 422 N CB 1.319 39.864 38.487 0.096 0.000 1.339 422 N HN 0.368 nan 8.380 nan 0.000 0.487 423 S N 1.256 117.004 115.700 0.079 0.000 2.515 423 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 423 S C 1.205 175.820 174.600 0.024 0.000 0.987 423 S CA 0.419 58.650 58.200 0.050 0.000 0.936 423 S CB 0.036 63.254 63.200 0.031 0.000 0.766 423 S HN 0.407 nan 8.310 nan 0.000 0.528 424 S N 0.136 115.852 115.700 0.026 0.000 2.558 424 S HA 0.309 4.778 4.470 -0.000 0.000 0.217 424 S C -0.462 173.948 174.600 -0.316 0.000 0.975 424 S CA -0.141 57.975 58.200 -0.140 0.000 0.912 424 S CB -0.132 62.959 63.200 -0.183 0.000 0.776 424 S HN 0.606 nan 8.310 nan 0.000 0.526 425 Y N 0.417 120.680 120.300 -0.063 0.000 2.446 425 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 425 Y C -0.085 175.798 175.900 -0.028 0.000 1.055 425 Y CA -1.006 57.057 58.100 -0.061 0.000 1.101 425 Y CB 0.996 39.416 38.460 -0.067 0.000 1.221 425 Y HN -0.047 nan 8.280 nan 0.000 0.460 426 I N 2.588 123.257 120.570 0.164 0.000 2.436 426 I HA 0.558 4.728 4.170 -0.000 0.000 0.289 426 I C -0.625 175.553 176.117 0.101 0.000 1.010 426 I CA -1.041 60.336 61.300 0.129 0.000 1.098 426 I CB 1.778 39.887 38.000 0.181 0.000 1.266 426 I HN 0.654 nan 8.210 nan 0.000 0.434 427 A N 4.469 127.225 122.820 -0.108 0.000 2.276 427 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 427 A C -0.142 177.362 177.584 -0.133 0.000 1.235 427 A CA -0.190 51.615 52.037 -0.387 0.000 0.867 427 A CB 0.880 19.119 19.000 -1.269 0.000 1.137 427 A HN 0.675 nan 8.150 nan 0.000 0.527 428 T N 0.931 115.576 114.554 0.151 0.000 2.926 428 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 428 T C -0.346 174.571 174.700 0.361 0.000 1.054 428 T CA -0.188 62.052 62.100 0.233 0.000 1.015 428 T CB 1.527 70.491 68.868 0.159 0.000 1.167 428 T HN 0.625 nan 8.240 nan 0.000 0.526 429 T N 1.209 115.901 114.554 0.230 0.000 2.903 429 T HA 0.602 4.952 4.350 -0.000 0.000 0.299 429 T C 1.075 175.790 174.700 0.025 0.000 1.093 429 T CA 0.027 62.189 62.100 0.103 0.000 1.002 429 T CB 1.459 70.455 68.868 0.213 0.000 1.127 429 T HN 0.686 nan 8.240 nan 0.000 0.488 430 A N 1.756 124.517 122.820 -0.098 0.000 2.024 430 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 430 A C 1.941 179.570 177.584 0.074 0.000 1.164 430 A CA 1.453 53.492 52.037 0.003 0.000 0.643 430 A CB -0.649 18.291 19.000 -0.100 0.000 0.806 430 A HN 0.768 nan 8.150 nan 0.000 0.451 431 L N -0.511 120.715 121.223 0.005 0.000 2.270 431 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 431 L C 0.943 177.954 176.870 0.236 0.000 1.104 431 L CA -0.099 54.774 54.840 0.055 0.000 0.804 431 L CB -0.216 41.831 42.059 -0.020 0.000 0.937 431 L HN 0.171 nan 8.230 nan 0.000 0.450 432 S N -1.022 114.800 115.700 0.204 0.000 2.579 432 S HA 0.013 4.483 4.470 -0.000 0.000 0.275 432 S C 0.217 174.932 174.600 0.191 0.000 1.345 432 S CA -0.446 57.879 58.200 0.208 0.000 1.031 432 S CB 0.245 63.559 63.200 0.190 0.000 0.892 432 S HN 0.191 nan 8.310 nan 0.000 0.529 433 H N 4.070 123.135 119.070 -0.009 0.000 3.064 433 H HA 0.002 4.558 4.556 -0.000 0.000 0.329 433 H C -1.569 173.802 175.328 0.071 0.000 1.020 433 H CA -0.995 55.061 56.048 0.014 0.000 1.402 433 H CB 0.849 30.517 29.762 -0.156 0.000 1.379 433 H HN 0.349 nan 8.280 nan 0.000 0.594 434 P HA -0.061 nan 4.420 nan 0.000 0.226 434 P C 1.033 178.489 177.300 0.259 0.000 1.153 434 P CA 1.118 64.309 63.100 0.152 0.000 0.777 434 P CB 0.597 32.469 31.700 0.285 0.000 0.794 435 I N -1.802 118.992 120.570 0.373 0.000 4.228 435 I HA 0.130 4.300 4.170 -0.000 0.000 0.298 435 I C 0.806 177.021 176.117 0.163 0.000 1.206 435 I CA -0.072 61.376 61.300 0.247 0.000 1.322 435 I CB 0.300 38.407 38.000 0.179 0.000 1.411 435 I HN -0.238 nan 8.210 nan 0.000 0.454 436 E N 2.309 122.594 120.200 0.142 0.000 2.360 436 E HA 0.263 4.613 4.350 -0.000 0.000 0.269 436 E C -0.793 175.806 176.600 -0.000 0.000 1.022 436 E CA -0.089 56.261 56.400 -0.084 0.000 0.887 436 E CB 1.340 30.811 29.700 -0.382 0.000 0.990 436 E HN 0.083 nan 8.360 nan 0.000 0.426 437 V N 0.149 120.063 119.914 -0.001 0.000 2.914 437 V HA 0.668 4.788 4.120 -0.000 0.000 0.314 437 V C -0.421 175.689 176.094 0.027 0.000 1.084 437 V CA -0.902 61.417 62.300 0.031 0.000 0.963 437 V CB 1.786 33.636 31.823 0.046 0.000 1.025 437 V HN 0.860 nan 8.190 nan 0.000 0.432 438 E N 0.000 120.230 120.200 0.051 0.000 2.725 438 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 438 E CA 0.000 56.435 56.400 0.059 0.000 0.976 438 E CB 0.000 29.737 29.700 0.062 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440