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 1a22_1_B DATA FIRST_RESID 233 DATA SEQUENCE PKFTKcRSPE RETFScHWTX XXXXXXXXLG PIQLFYTRRN TQEWTQEWKE DATA SEQUENCE cPDYVSAGEN ScYFNSSFTS IWIPYcIKLT SNGGTVDEKc FSVDEIVQPD DATA SEQUENCE PPIALNWTLL NXXXXGIHAD IQVRWEAPRN ADIQKGWMVL EYELQYKEVN DATA SEQUENCE ETKWKMMDPI LTTSVPVYSL KVDKEYEVRV RSKQRNSGNY GEFSEVLYVT DATA SEQUENCE LPQMS 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.277 177.300 -0.039 0.000 1.155 233 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 233 P CB 0.000 31.666 31.700 -0.057 0.000 0.726 234 K N 0.298 120.690 120.400 -0.013 0.000 2.610 234 K HA 0.425 4.745 4.320 0.000 0.000 0.278 234 K C -1.418 175.227 176.600 0.075 0.000 0.964 234 K CA -0.643 55.633 56.287 -0.018 0.000 0.859 234 K CB 1.097 33.632 32.500 0.059 0.000 1.434 234 K HN 0.290 nan 8.250 nan 0.000 0.410 235 F N 1.871 121.930 119.950 0.183 0.000 2.578 235 F HA 0.038 4.565 4.527 0.000 0.000 0.381 235 F C 1.792 177.722 175.800 0.216 0.000 1.069 235 F CA 0.729 58.880 58.000 0.252 0.000 1.231 235 F CB 1.088 40.217 39.000 0.215 0.000 1.086 235 F HN 0.578 nan 8.300 nan 0.000 0.564 236 T N 2.228 117.068 114.554 0.477 0.000 2.937 236 T HA 0.233 4.583 4.350 0.000 0.000 0.260 236 T C 0.744 175.589 174.700 0.241 0.000 1.051 236 T CA 1.524 63.797 62.100 0.288 0.000 1.141 236 T CB -0.123 68.882 68.868 0.230 0.000 0.879 236 T HN 0.701 nan 8.240 nan 0.000 0.459 237 K N -0.706 119.871 120.400 0.294 0.000 3.120 237 K HA 0.497 4.817 4.320 0.000 0.000 0.337 237 K C -1.678 175.007 176.600 0.142 0.000 1.147 237 K CA -0.689 55.690 56.287 0.153 0.000 0.901 237 K CB -0.194 32.357 32.500 0.085 0.000 1.386 237 K HN 0.143 nan 8.250 nan 0.000 0.391 238 c N 1.390 119.966 118.600 -0.040 0.000 2.498 238 c HA 1.028 5.598 4.570 0.000 0.000 0.316 238 c C -0.046 173.970 174.090 -0.124 0.000 1.209 238 c CA -0.461 55.817 56.329 -0.086 0.000 1.518 238 c CB 1.007 43.256 42.510 -0.435 0.000 2.147 238 c HN 1.246 nan 8.230 nan 0.000 0.483 239 R N 0.749 121.257 120.500 0.013 0.000 2.710 239 R HA 0.762 5.102 4.340 0.000 0.000 0.270 239 R C -1.334 175.010 176.300 0.074 0.000 1.021 239 R CA -0.294 55.793 56.100 -0.022 0.000 0.889 239 R CB 1.382 31.678 30.300 -0.006 0.000 1.243 239 R HN 0.516 nan 8.270 nan 0.000 0.464 240 S N 1.662 117.367 115.700 0.010 0.000 2.640 240 S HA 0.398 4.868 4.470 0.000 0.000 0.320 240 S C -1.811 172.810 174.600 0.035 0.000 1.097 240 S CA -1.949 56.289 58.200 0.062 0.000 1.092 240 S CB 1.475 64.668 63.200 -0.012 0.000 0.988 240 S HN 0.660 nan 8.310 nan 0.000 0.470 241 P HA -0.019 nan 4.420 nan 0.000 0.222 241 P C 0.472 177.800 177.300 0.047 0.000 1.153 241 P CA 1.054 64.185 63.100 0.052 0.000 0.798 241 P CB 0.206 31.951 31.700 0.075 0.000 0.796 242 E N -0.861 119.384 120.200 0.075 0.000 2.846 242 E HA 0.121 4.471 4.350 0.000 0.000 0.211 242 E C 0.526 177.215 176.600 0.148 0.000 0.975 242 E CA -0.617 55.843 56.400 0.099 0.000 1.211 242 E CB -0.460 29.315 29.700 0.124 0.000 1.052 242 E HN -0.064 nan 8.360 nan 0.000 0.487 243 R N 0.329 120.883 120.500 0.090 0.000 3.951 243 R HA -0.202 4.138 4.340 0.000 0.000 0.352 243 R C 0.248 176.722 176.300 0.291 0.000 1.178 243 R CA 1.819 57.983 56.100 0.105 0.000 0.949 243 R CB -1.374 28.905 30.300 -0.035 0.000 1.452 243 R HN 0.367 nan 8.270 nan 0.000 0.540 244 E N -1.505 118.817 120.200 0.204 0.000 2.441 244 E HA 0.091 4.441 4.350 0.000 0.000 0.212 244 E C 0.039 176.696 176.600 0.095 0.000 0.840 244 E CA 0.823 57.304 56.400 0.134 0.000 1.143 244 E CB 1.150 30.893 29.700 0.072 0.000 1.153 244 E HN 0.487 nan 8.360 nan 0.000 0.539 245 T N -1.019 113.609 114.554 0.123 0.000 2.843 245 T HA 0.618 4.968 4.350 0.000 0.000 0.302 245 T C -0.952 173.874 174.700 0.211 0.000 1.232 245 T CA -1.003 61.156 62.100 0.099 0.000 1.009 245 T CB 1.710 70.600 68.868 0.037 0.000 1.254 245 T HN 0.094 nan 8.240 nan 0.000 0.504 246 F N -0.914 119.009 119.950 -0.046 0.000 2.685 246 F HA 0.909 5.436 4.527 0.000 0.000 0.315 246 F C -0.935 174.928 175.800 0.106 0.000 1.126 246 F CA -0.683 57.315 58.000 -0.004 0.000 0.950 246 F CB 1.394 40.318 39.000 -0.126 0.000 1.360 246 F HN 1.084 nan 8.300 nan 0.000 0.469 247 S N 0.040 115.838 115.700 0.165 0.000 2.570 247 S HA 0.811 5.281 4.470 0.000 0.000 0.270 247 S C -1.808 172.878 174.600 0.145 0.000 1.149 247 S CA -0.766 57.463 58.200 0.048 0.000 0.837 247 S CB 1.226 64.473 63.200 0.078 0.000 1.124 247 S HN 1.090 nan 8.310 nan 0.000 0.465 248 c N 2.100 120.744 118.600 0.073 0.000 2.634 248 c HA 0.793 5.363 4.570 0.000 0.000 0.313 248 c C -0.608 173.500 174.090 0.030 0.000 1.198 248 c CA -0.494 55.962 56.329 0.212 0.000 1.605 248 c CB 0.936 43.698 42.510 0.420 0.000 2.196 248 c HN 0.958 nan 8.230 nan 0.000 0.486 249 H N 0.115 119.357 119.070 0.287 0.000 2.690 249 H HA 0.515 5.071 4.556 0.000 0.000 0.368 249 H C -1.148 174.400 175.328 0.365 0.000 1.150 249 H CA -0.217 55.886 56.048 0.092 0.000 1.174 249 H CB 2.018 31.771 29.762 -0.016 0.000 1.684 249 H HN 0.898 nan 8.280 nan 0.000 0.538 250 W N 0.355 121.827 121.300 0.287 0.000 2.975 250 W HA 0.504 5.164 4.660 0.000 0.000 0.342 250 W C -0.130 176.457 176.519 0.113 0.000 1.168 250 W CA -1.129 56.325 57.345 0.182 0.000 1.141 250 W CB -0.112 29.371 29.460 0.039 0.000 1.445 250 W HN 0.566 nan 8.180 nan 0.000 0.560 262 G N -0.396 108.394 108.800 -0.016 0.000 2.512 262 G HA2 -0.018 3.942 3.960 0.000 0.000 0.210 262 G HA3 -0.018 3.942 3.960 0.000 0.000 0.210 262 G C -2.690 172.202 174.900 -0.014 0.000 1.295 262 G CA -0.366 44.725 45.100 -0.014 0.000 0.934 262 G HN 0.533 nan 8.290 nan 0.000 0.554 263 P HA 0.327 nan 4.420 nan 0.000 0.260 263 P C 0.042 177.319 177.300 -0.038 0.000 1.207 263 P CA -0.009 63.075 63.100 -0.027 0.000 0.780 263 P CB 0.192 31.866 31.700 -0.042 0.000 0.789 264 I N 3.896 124.449 120.570 -0.028 0.000 2.452 264 I HA 0.140 4.310 4.170 0.000 0.000 0.287 264 I C 1.079 177.124 176.117 -0.119 0.000 1.079 264 I CA -0.022 61.213 61.300 -0.109 0.000 1.387 264 I CB -0.188 37.709 38.000 -0.170 0.000 1.404 264 I HN 0.362 nan 8.210 nan 0.000 0.522 265 Q N 5.066 124.799 119.800 -0.112 0.000 2.248 265 Q HA 0.635 4.976 4.340 0.000 0.000 0.263 265 Q C -0.933 175.016 176.000 -0.086 0.000 1.007 265 Q CA -0.928 54.872 55.803 -0.004 0.000 0.877 265 Q CB 2.910 31.702 28.738 0.090 0.000 1.315 265 Q HN 0.383 nan 8.270 nan 0.000 0.454 266 L N 1.913 123.129 121.223 -0.012 0.000 2.356 266 L HA 0.586 4.926 4.340 0.000 0.000 0.277 266 L C -1.868 174.989 176.870 -0.022 0.000 0.996 266 L CA -0.335 54.517 54.840 0.021 0.000 0.822 266 L CB 0.856 42.991 42.059 0.126 0.000 1.256 266 L HN 0.627 nan 8.230 nan 0.000 0.413 267 F N 5.129 125.233 119.950 0.256 0.000 2.538 267 F HA 0.676 5.203 4.527 0.000 0.000 0.325 267 F C -0.331 175.893 175.800 0.706 0.000 1.066 267 F CA -0.258 57.964 58.000 0.371 0.000 0.946 267 F CB 1.921 40.996 39.000 0.125 0.000 1.199 267 F HN 0.534 nan 8.300 nan 0.000 0.473 268 Y N -0.775 120.020 120.300 0.825 0.000 2.597 268 Y HA 0.789 5.339 4.550 0.000 0.000 0.340 268 Y C -1.078 175.023 175.900 0.335 0.000 1.097 268 Y CA -1.235 57.261 58.100 0.659 0.000 1.037 268 Y CB 1.803 40.594 38.460 0.551 0.000 1.305 268 Y HN 0.602 nan 8.280 nan 0.000 0.463 269 T N 1.488 116.016 114.554 -0.043 0.000 2.889 269 T HA 0.747 5.097 4.350 0.000 0.000 0.315 269 T C -1.904 172.763 174.700 -0.055 0.000 1.291 269 T CA -0.954 60.969 62.100 -0.295 0.000 1.028 269 T CB 1.306 69.723 68.868 -0.753 0.000 1.235 269 T HN 1.113 nan 8.240 nan 0.000 0.491 270 R N 1.673 122.027 120.500 -0.242 0.000 2.698 270 R HA 0.625 4.965 4.340 0.000 0.000 0.275 270 R C -0.677 175.210 176.300 -0.687 0.000 1.001 270 R CA -1.146 54.558 56.100 -0.660 0.000 0.896 270 R CB 1.192 30.754 30.300 -1.229 0.000 1.218 270 R HN 0.459 nan 8.270 nan 0.000 0.462 271 R N 2.309 122.102 120.500 -1.177 0.000 2.413 271 R HA 0.079 4.419 4.340 0.000 0.000 0.333 271 R C -0.940 175.024 176.300 -0.560 0.000 1.074 271 R CA 0.223 55.678 56.100 -1.075 0.000 0.982 271 R CB -0.006 29.419 30.300 -1.460 0.000 0.981 271 R HN 0.699 nan 8.270 nan 0.000 0.452 272 N N 3.657 122.141 118.700 -0.360 0.000 2.511 272 N HA 0.304 5.044 4.740 0.000 0.000 0.249 272 N C 0.077 175.491 175.510 -0.159 0.000 0.971 272 N CA 0.516 53.434 53.050 -0.220 0.000 0.938 272 N CB 1.665 40.060 38.487 -0.153 0.000 1.131 272 N HN 0.882 nan 8.380 nan 0.000 0.505 273 T N -0.309 114.159 114.554 -0.143 0.000 11.763 273 T HA -0.248 4.102 4.350 0.000 0.000 0.347 273 T C 0.840 175.471 174.700 -0.115 0.000 1.458 273 T CA 0.465 62.504 62.100 -0.101 0.000 1.998 273 T CB -0.978 nan 68.868 nan 0.000 2.702 273 T HN 0.425 nan 8.240 nan 0.000 0.182 274 Q N 0.538 120.285 119.800 -0.089 0.000 2.061 274 Q HA 0.324 4.664 4.340 0.000 0.000 0.195 274 Q C 1.210 177.153 176.000 -0.095 0.000 0.967 274 Q CA 1.217 56.973 55.803 -0.078 0.000 0.829 274 Q CB 0.388 29.100 28.738 -0.044 0.000 0.900 274 Q HN 0.788 nan 8.270 nan 0.000 0.450 275 E N -0.648 119.505 120.200 -0.078 0.000 2.339 275 E HA 0.142 4.492 4.350 0.000 0.000 0.262 275 E C -1.392 175.174 176.600 -0.055 0.000 0.934 275 E CA -0.909 55.469 56.400 -0.037 0.000 0.802 275 E CB 0.974 30.698 29.700 0.039 0.000 1.275 275 E HN 0.069 nan 8.360 nan 0.000 0.427 276 W N 2.214 123.447 121.300 -0.112 0.000 2.429 276 W HA 0.104 4.764 4.660 0.000 0.000 0.431 276 W C 1.128 177.560 176.519 -0.146 0.000 1.038 276 W CA 0.018 57.266 57.345 -0.161 0.000 1.635 276 W CB 0.198 29.546 29.460 -0.187 0.000 1.721 276 W HN 0.498 nan 8.180 nan 0.000 0.366 277 T N -1.776 112.804 114.554 0.043 0.000 3.015 277 T HA -0.031 4.319 4.350 0.000 0.000 0.250 277 T C 0.851 175.537 174.700 -0.023 0.000 1.057 277 T CA -0.243 61.862 62.100 0.007 0.000 1.066 277 T CB -0.061 68.800 68.868 -0.012 0.000 0.959 277 T HN 0.429 nan 8.240 nan 0.000 0.488 278 Q N 2.839 122.608 119.800 -0.051 0.000 2.297 278 Q HA 0.225 4.565 4.340 0.000 0.000 0.267 278 Q C -0.181 175.739 176.000 -0.133 0.000 1.006 278 Q CA -0.705 55.051 55.803 -0.078 0.000 0.896 278 Q CB 0.304 28.990 28.738 -0.086 0.000 1.186 278 Q HN 0.648 nan 8.270 nan 0.000 0.392 279 E N 2.544 122.697 120.200 -0.079 0.000 2.422 279 E HA -0.017 4.333 4.350 0.000 0.000 0.260 279 E C -1.170 175.387 176.600 -0.072 0.000 1.108 279 E CA -0.665 55.706 56.400 -0.048 0.000 0.943 279 E CB 0.375 30.100 29.700 0.041 0.000 0.961 279 E HN 0.589 nan 8.360 nan 0.000 0.443 280 W N 1.316 122.601 121.300 -0.024 0.000 2.210 280 W HA 0.161 4.821 4.660 0.000 0.000 0.330 280 W C 0.219 176.794 176.519 0.094 0.000 1.334 280 W CA -0.057 57.293 57.345 0.008 0.000 1.227 280 W CB 0.544 30.004 29.460 -0.000 0.000 1.178 280 W HN 0.306 nan 8.180 nan 0.000 0.560 281 K N 2.336 122.848 120.400 0.186 0.000 2.324 281 K HA 0.242 4.562 4.320 0.000 0.000 0.253 281 K C -0.481 176.166 176.600 0.078 0.000 0.932 281 K CA -1.151 55.200 56.287 0.106 0.000 0.799 281 K CB 2.247 34.692 32.500 -0.092 0.000 1.154 281 K HN 0.429 nan 8.250 nan 0.000 0.425 282 E N 1.373 121.507 120.200 -0.110 0.000 2.390 282 E HA 0.005 4.355 4.350 0.000 0.000 0.261 282 E C -0.451 176.018 176.600 -0.219 0.000 1.076 282 E CA -0.547 55.503 56.400 -0.583 0.000 0.905 282 E CB 0.803 30.142 29.700 -0.602 0.000 0.984 282 E HN 0.619 nan 8.360 nan 0.000 0.427 283 c N 6.397 124.787 118.600 -0.351 0.000 2.334 283 c HA 0.007 4.577 4.570 0.000 0.000 0.395 283 c C -0.972 172.731 174.090 -0.645 0.000 1.507 283 c CA -0.859 55.118 56.329 -0.586 0.000 1.494 283 c CB -0.140 41.740 42.510 -1.050 0.000 2.509 283 c HN 0.681 nan 8.230 nan 0.000 0.599 284 P HA 0.075 nan 4.420 nan 0.000 0.231 284 P C -0.182 176.846 177.300 -0.455 0.000 1.168 284 P CA 1.256 64.009 63.100 -0.578 0.000 0.779 284 P CB 0.134 31.234 31.700 -1.001 0.000 0.844 285 D N -1.212 118.845 120.400 -0.572 0.000 2.591 285 D HA 0.099 4.739 4.640 0.000 0.000 0.222 285 D C -0.731 175.370 176.300 -0.332 0.000 1.360 285 D CA -0.569 53.242 54.000 -0.315 0.000 0.967 285 D CB 0.447 41.145 40.800 -0.170 0.000 1.456 285 D HN -0.234 nan 8.370 nan 0.000 0.588 286 Y N 1.919 122.157 120.300 -0.103 0.000 2.458 286 Y HA 0.160 4.710 4.550 0.000 0.000 0.256 286 Y C 1.765 177.612 175.900 -0.088 0.000 1.159 286 Y CA 0.158 58.210 58.100 -0.079 0.000 1.261 286 Y CB 0.750 39.193 38.460 -0.028 0.000 1.119 286 Y HN 0.294 nan 8.280 nan 0.000 0.524 287 V N -2.139 117.806 119.914 0.051 0.000 2.599 287 V HA -0.113 4.007 4.120 0.000 0.000 0.237 287 V C 2.056 178.115 176.094 -0.059 0.000 1.081 287 V CA 1.373 63.672 62.300 -0.001 0.000 1.107 287 V CB -0.570 31.253 31.823 0.001 0.000 0.808 287 V HN 0.174 nan 8.190 nan 0.000 0.486 288 S N 1.557 117.202 115.700 -0.092 0.000 2.401 288 S HA -0.322 4.148 4.470 0.000 0.000 0.236 288 S C 1.826 176.287 174.600 -0.231 0.000 1.058 288 S CA 2.132 60.208 58.200 -0.206 0.000 1.151 288 S CB -0.676 62.323 63.200 -0.335 0.000 1.049 288 S HN 0.680 nan 8.310 nan 0.000 0.432 289 A N 1.070 123.777 122.820 -0.190 0.000 2.265 289 A HA 0.518 4.838 4.320 0.000 0.000 0.213 289 A C 1.070 178.647 177.584 -0.011 0.000 1.255 289 A CA 0.701 52.675 52.037 -0.105 0.000 0.862 289 A CB -1.213 17.729 19.000 -0.096 0.000 0.852 289 A HN 1.119 nan 8.150 nan 0.000 0.484 290 G N -0.606 108.160 108.800 -0.056 0.000 2.685 290 G HA2 -0.136 3.824 3.960 0.000 0.000 0.387 290 G HA3 -0.136 3.824 3.960 0.000 0.000 0.387 290 G C -0.312 174.542 174.900 -0.077 0.000 1.324 290 G CA -0.201 44.876 45.100 -0.038 0.000 0.878 290 G HN 0.735 nan 8.290 nan 0.000 0.527 291 E N 0.480 120.635 120.200 -0.075 0.000 2.414 291 E HA 0.273 4.623 4.350 0.000 0.000 0.263 291 E C 0.688 177.147 176.600 -0.236 0.000 1.000 291 E CA 0.336 56.667 56.400 -0.116 0.000 0.914 291 E CB -0.006 29.645 29.700 -0.081 0.000 0.948 291 E HN 0.627 nan 8.360 nan 0.000 0.444 292 N N 1.965 120.440 118.700 -0.375 0.000 2.758 292 N HA -0.178 4.562 4.740 0.000 0.000 0.248 292 N C -1.274 173.319 175.510 -1.528 0.000 1.076 292 N CA 1.310 53.794 53.050 -0.943 0.000 0.696 292 N CB -1.487 36.559 38.487 -0.734 0.000 0.979 292 N HN 0.575 nan 8.380 nan 0.000 0.550 293 S N -1.840 113.254 115.700 -1.010 0.000 2.794 293 S HA 0.776 5.246 4.470 0.000 0.000 0.299 293 S C -0.667 173.760 174.600 -0.288 0.000 1.179 293 S CA -0.469 57.258 58.200 -0.788 0.000 0.838 293 S CB 3.304 66.114 63.200 -0.650 0.000 1.206 293 S HN 0.497 nan 8.310 nan 0.000 0.523 294 c N 1.279 119.752 118.600 -0.210 0.000 2.752 294 c HA 0.700 5.270 4.570 0.000 0.000 0.360 294 c C -1.912 171.959 174.090 -0.364 0.000 1.081 294 c CA -0.496 55.679 56.329 -0.256 0.000 1.272 294 c CB 0.169 42.581 42.510 -0.164 0.000 1.754 294 c HN 0.919 nan 8.230 nan 0.000 0.483 295 Y N 4.951 124.908 120.300 -0.573 0.000 2.331 295 Y HA 0.722 5.272 4.550 0.000 0.000 0.338 295 Y C -1.198 174.301 175.900 -0.668 0.000 0.992 295 Y CA -1.019 56.794 58.100 -0.478 0.000 1.121 295 Y CB 0.762 39.063 38.460 -0.265 0.000 1.184 295 Y HN 0.634 nan 8.280 nan 0.000 0.469 296 F N 6.773 126.124 119.950 -0.999 0.000 2.308 296 F HA 0.276 4.804 4.527 0.000 0.000 0.370 296 F C 0.275 175.605 175.800 -0.784 0.000 1.100 296 F CA -0.985 56.505 58.000 -0.850 0.000 1.108 296 F CB 0.224 38.542 39.000 -1.136 0.000 1.293 296 F HN 0.629 nan 8.300 nan 0.000 0.478 297 N N 0.084 118.566 118.700 -0.364 0.000 2.255 297 N HA -0.018 4.722 4.740 0.000 0.000 0.253 297 N C 1.013 176.456 175.510 -0.111 0.000 1.313 297 N CA 0.087 52.943 53.050 -0.324 0.000 0.912 297 N CB 0.053 38.499 38.487 -0.068 0.000 1.145 297 N HN 0.327 nan 8.380 nan 0.000 0.511 298 S N -1.231 114.415 115.700 -0.089 0.000 2.419 298 S HA -0.148 4.322 4.470 0.000 0.000 0.235 298 S C 1.673 176.197 174.600 -0.126 0.000 1.019 298 S CA 1.210 59.366 58.200 -0.074 0.000 0.982 298 S CB -0.600 62.557 63.200 -0.073 0.000 0.789 298 S HN 0.601 nan 8.310 nan 0.000 0.490 299 S N 0.835 116.374 115.700 -0.269 0.000 2.447 299 S HA 0.088 4.558 4.470 0.000 0.000 0.233 299 S C 0.909 175.204 174.600 -0.508 0.000 1.006 299 S CA 0.832 58.755 58.200 -0.461 0.000 0.957 299 S CB -0.230 62.543 63.200 -0.712 0.000 0.773 299 S HN 0.602 nan 8.310 nan 0.000 0.507 300 F N 0.986 120.967 119.950 0.051 0.000 2.678 300 F HA 0.294 4.821 4.527 0.000 0.000 0.305 300 F C 0.670 176.580 175.800 0.183 0.000 1.090 300 F CA -0.214 57.868 58.000 0.136 0.000 1.272 300 F CB -0.045 39.067 39.000 0.186 0.000 1.060 300 F HN -0.136 nan 8.300 nan 0.000 0.576 301 T N 0.339 115.036 114.554 0.238 0.000 2.771 301 T HA 0.614 4.964 4.350 0.000 0.000 0.281 301 T C -0.081 174.712 174.700 0.156 0.000 0.982 301 T CA -0.336 61.906 62.100 0.236 0.000 0.978 301 T CB 1.597 70.582 68.868 0.196 0.000 0.930 301 T HN -0.093 nan 8.240 nan 0.000 0.447 302 S N 2.155 117.970 115.700 0.191 0.000 2.618 302 S HA 0.704 5.174 4.470 0.000 0.000 0.277 302 S C -0.970 173.650 174.600 0.034 0.000 1.138 302 S CA -0.808 57.458 58.200 0.110 0.000 0.844 302 S CB 1.115 64.392 63.200 0.129 0.000 1.127 302 S HN 0.480 nan 8.310 nan 0.000 0.474 303 I N 0.999 121.509 120.570 -0.101 0.000 2.797 303 I HA 0.412 4.582 4.170 0.000 0.000 0.307 303 I C -0.006 176.001 176.117 -0.184 0.000 1.033 303 I CA -0.494 60.567 61.300 -0.397 0.000 1.071 303 I CB 0.875 38.253 38.000 -1.036 0.000 1.255 303 I HN 0.977 nan 8.210 nan 0.000 0.445 304 W N 2.294 123.610 121.300 0.026 0.000 2.869 304 W HA -0.213 4.447 4.660 0.000 0.000 0.285 304 W C -0.311 176.188 176.519 -0.032 0.000 1.098 304 W CA -0.037 57.305 57.345 -0.006 0.000 0.571 304 W CB -1.796 27.660 29.460 -0.007 0.000 2.131 304 W HN 0.321 nan 8.180 nan 0.000 1.367 305 I N 2.094 122.727 120.570 0.105 0.000 2.436 305 I HA 0.278 4.448 4.170 0.000 0.000 0.289 305 I C -1.486 174.582 176.117 -0.081 0.000 1.010 305 I CA -1.944 59.328 61.300 -0.048 0.000 1.098 305 I CB 2.427 40.359 38.000 -0.113 0.000 1.266 305 I HN -0.462 nan 8.210 nan 0.000 0.434 306 P HA 0.194 nan 4.420 nan 0.000 0.274 306 P C -1.601 175.520 177.300 -0.298 0.000 1.231 306 P CA 0.058 63.071 63.100 -0.144 0.000 0.790 306 P CB 0.837 32.507 31.700 -0.051 0.000 0.951 307 Y N -0.225 119.895 120.300 -0.300 0.000 2.570 307 Y HA 0.486 5.036 4.550 0.000 0.000 0.345 307 Y C -0.071 175.676 175.900 -0.255 0.000 1.014 307 Y CA -0.283 57.636 58.100 -0.301 0.000 1.063 307 Y CB 1.961 39.990 38.460 -0.717 0.000 1.272 307 Y HN 0.381 nan 8.280 nan 0.000 0.477 308 c N 3.580 122.254 118.600 0.124 0.000 2.608 308 c HA 0.733 5.303 4.570 0.000 0.000 0.325 308 c C -0.746 173.587 174.090 0.405 0.000 1.147 308 c CA -1.022 55.386 56.329 0.132 0.000 1.359 308 c CB -0.012 42.520 42.510 0.038 0.000 1.912 308 c HN 0.650 nan 8.230 nan 0.000 0.466 309 I N 0.278 121.126 120.570 0.463 0.000 2.740 309 I HA 0.779 4.949 4.170 0.000 0.000 0.303 309 I C -0.889 175.595 176.117 0.612 0.000 1.044 309 I CA -0.628 61.065 61.300 0.655 0.000 1.064 309 I CB 1.905 40.268 38.000 0.606 0.000 1.249 309 I HN 0.480 nan 8.210 nan 0.000 0.433 310 K N 4.961 125.668 120.400 0.511 0.000 2.513 310 K HA 0.554 4.874 4.320 0.000 0.000 0.251 310 K C -1.532 175.129 176.600 0.102 0.000 0.939 310 K CA -0.674 55.745 56.287 0.220 0.000 0.793 310 K CB 2.850 35.258 32.500 -0.154 0.000 1.241 310 K HN 0.576 nan 8.250 nan 0.000 0.431 311 L N 2.687 123.824 121.223 -0.143 0.000 2.276 311 L HA 0.355 4.695 4.340 0.000 0.000 0.286 311 L C -0.143 176.586 176.870 -0.235 0.000 1.061 311 L CA -0.116 54.496 54.840 -0.381 0.000 0.807 311 L CB 1.584 43.205 42.059 -0.729 0.000 1.177 311 L HN 0.637 nan 8.230 nan 0.000 0.429 312 T N 1.782 116.242 114.554 -0.156 0.000 2.885 312 T HA 0.602 4.952 4.350 0.000 0.000 0.285 312 T C -0.099 174.543 174.700 -0.098 0.000 1.019 312 T CA -0.480 61.562 62.100 -0.097 0.000 1.010 312 T CB 1.997 70.870 68.868 0.008 0.000 1.022 312 T HN 0.787 nan 8.240 nan 0.000 0.466 313 S N 1.230 116.878 115.700 -0.087 0.000 2.851 313 S HA 0.400 4.870 4.470 0.000 0.000 0.313 313 S C 0.795 175.365 174.600 -0.051 0.000 1.163 313 S CA -0.752 57.407 58.200 -0.069 0.000 0.850 313 S CB 0.711 63.866 63.200 -0.076 0.000 1.245 313 S HN 0.634 nan 8.310 nan 0.000 0.558 314 N N -0.062 118.614 118.700 -0.041 0.000 2.494 314 N HA 0.141 4.881 4.740 0.000 0.000 0.182 314 N C 1.192 176.677 175.510 -0.042 0.000 1.076 314 N CA 1.020 54.048 53.050 -0.035 0.000 0.908 314 N CB -0.641 37.830 38.487 -0.026 0.000 0.967 314 N HN 0.758 nan 8.380 nan 0.000 0.449 315 G N -1.765 107.006 108.800 -0.048 0.000 2.986 315 G HA2 0.522 4.482 3.960 0.000 0.000 0.213 315 G HA3 0.522 4.482 3.960 0.000 0.000 0.213 315 G C 0.480 175.342 174.900 -0.062 0.000 1.156 315 G CA 0.055 45.126 45.100 -0.049 0.000 0.763 315 G HN 0.724 nan 8.290 nan 0.000 0.547 316 G N -0.923 107.830 108.800 -0.077 0.000 2.353 316 G HA2 0.092 4.052 3.960 0.000 0.000 0.615 316 G HA3 0.092 4.052 3.960 0.000 0.000 0.615 316 G C -0.397 174.435 174.900 -0.112 0.000 1.280 316 G CA -0.461 44.580 45.100 -0.098 0.000 1.000 316 G HN 0.445 nan 8.290 nan 0.000 0.516 317 T N 0.909 115.384 114.554 -0.132 0.000 2.758 317 T HA 0.276 4.626 4.350 0.000 0.000 0.281 317 T C 1.645 176.275 174.700 -0.116 0.000 0.963 317 T CA 0.614 62.630 62.100 -0.141 0.000 1.201 317 T CB 1.132 69.912 68.868 -0.147 0.000 0.906 317 T HN 0.903 nan 8.240 nan 0.000 0.528 318 V N 2.372 122.201 119.914 -0.142 0.000 3.052 318 V HA 0.109 4.229 4.120 0.000 0.000 0.254 318 V C 0.852 176.860 176.094 -0.143 0.000 1.100 318 V CA 0.961 63.176 62.300 -0.142 0.000 1.112 318 V CB -0.098 31.616 31.823 -0.182 0.000 0.738 318 V HN 0.845 nan 8.190 nan 0.000 0.469 319 D N -1.100 119.207 120.400 -0.156 0.000 2.706 319 D HA 0.274 4.914 4.640 0.000 0.000 0.227 319 D C -1.279 175.075 176.300 0.089 0.000 1.233 319 D CA -0.398 53.556 54.000 -0.076 0.000 0.768 319 D CB 2.313 42.968 40.800 -0.242 0.000 1.490 319 D HN 0.230 nan 8.370 nan 0.000 0.458 320 E N 1.598 121.940 120.200 0.237 0.000 2.369 320 E HA 0.655 5.005 4.350 0.000 0.000 0.270 320 E C -1.425 175.408 176.600 0.388 0.000 0.909 320 E CA -0.711 55.877 56.400 0.313 0.000 0.775 320 E CB 2.003 31.799 29.700 0.161 0.000 1.270 320 E HN 0.277 nan 8.360 nan 0.000 0.445 321 K N 2.323 122.928 120.400 0.342 0.000 2.575 321 K HA 0.348 4.669 4.320 0.000 0.000 0.255 321 K C -2.090 174.634 176.600 0.207 0.000 0.953 321 K CA -0.595 55.842 56.287 0.249 0.000 0.840 321 K CB 1.184 33.750 32.500 0.110 0.000 1.303 321 K HN 0.609 nan 8.250 nan 0.000 0.438 322 c N 4.288 122.984 118.600 0.160 0.000 2.417 322 c HA 0.863 5.433 4.570 0.000 0.000 0.324 322 c C -0.935 173.210 174.090 0.092 0.000 1.240 322 c CA -0.671 55.675 56.329 0.030 0.000 1.632 322 c CB -0.384 42.161 42.510 0.057 0.000 2.241 322 c HN 0.788 nan 8.230 nan 0.000 0.499 323 F N 0.056 120.060 119.950 0.090 0.000 2.858 323 F HA 0.727 5.254 4.527 0.000 0.000 0.319 323 F C -0.606 175.200 175.800 0.011 0.000 1.166 323 F CA -0.967 57.038 58.000 0.008 0.000 0.899 323 F CB 0.577 39.517 39.000 -0.100 0.000 1.332 323 F HN 0.469 nan 8.300 nan 0.000 0.461 324 S N -0.227 115.599 115.700 0.209 0.000 2.500 324 S HA 0.537 5.007 4.470 0.000 0.000 0.301 324 S C 0.210 174.844 174.600 0.057 0.000 1.092 324 S CA -0.422 57.848 58.200 0.116 0.000 1.030 324 S CB 1.529 64.779 63.200 0.084 0.000 1.031 324 S HN 0.862 nan 8.310 nan 0.000 0.483 325 V N 2.149 121.983 119.914 -0.133 0.000 2.363 325 V HA -0.308 3.812 4.120 0.000 0.000 0.254 325 V C 2.483 178.427 176.094 -0.250 0.000 1.074 325 V CA 2.545 64.650 62.300 -0.325 0.000 1.069 325 V CB -1.087 30.494 31.823 -0.404 0.000 0.659 325 V HN 1.032 nan 8.190 nan 0.000 0.455 326 D N 0.256 120.520 120.400 -0.228 0.000 2.265 326 D HA -0.246 4.394 4.640 0.000 0.000 0.208 326 D C 1.623 177.850 176.300 -0.121 0.000 0.977 326 D CA 1.471 55.348 54.000 -0.205 0.000 0.871 326 D CB -0.275 40.415 40.800 -0.184 0.000 0.925 326 D HN 0.643 nan 8.370 nan 0.000 0.485 327 E N 0.483 120.631 120.200 -0.087 0.000 2.435 327 E HA 0.056 4.406 4.350 0.000 0.000 0.195 327 E C 1.958 178.480 176.600 -0.129 0.000 1.029 327 E CA 0.211 56.569 56.400 -0.071 0.000 0.865 327 E CB 0.070 29.762 29.700 -0.013 0.000 0.833 327 E HN 0.573 nan 8.360 nan 0.000 0.510 328 I N -2.269 118.183 120.570 -0.196 0.000 3.941 328 I HA 0.192 4.362 4.170 0.000 0.000 0.335 328 I C 0.182 176.189 176.117 -0.183 0.000 1.402 328 I CA -0.484 60.671 61.300 -0.241 0.000 1.112 328 I CB 0.362 38.101 38.000 -0.435 0.000 1.043 328 I HN -0.285 nan 8.210 nan 0.000 0.395 329 V N 2.323 122.142 119.914 -0.159 0.000 2.763 329 V HA 0.075 4.195 4.120 0.000 0.000 0.306 329 V C 0.192 176.215 176.094 -0.118 0.000 1.059 329 V CA 0.401 62.624 62.300 -0.129 0.000 1.138 329 V CB 0.695 32.433 31.823 -0.141 0.000 0.940 329 V HN 0.623 nan 8.190 nan 0.000 0.489 330 Q N 4.462 124.208 119.800 -0.090 0.000 3.091 330 Q HA 0.259 4.599 4.340 0.000 0.000 0.203 330 Q C -2.888 173.079 176.000 -0.055 0.000 0.768 330 Q CA -1.122 54.630 55.803 -0.085 0.000 0.955 330 Q CB 2.062 30.754 28.738 -0.076 0.000 1.533 330 Q HN 0.551 nan 8.270 nan 0.000 0.472 331 P HA 0.058 nan 4.420 nan 0.000 0.270 331 P C -0.497 176.792 177.300 -0.018 0.000 1.223 331 P CA 0.009 63.091 63.100 -0.029 0.000 0.785 331 P CB 0.664 32.338 31.700 -0.044 0.000 0.923 332 D N 1.407 121.812 120.400 0.008 0.000 2.371 332 D HA 0.182 4.822 4.640 0.000 0.000 0.242 332 D C -2.067 174.242 176.300 0.015 0.000 1.218 332 D CA -1.013 52.994 54.000 0.011 0.000 0.945 332 D CB -0.795 40.023 40.800 0.031 0.000 1.137 332 D HN 0.219 nan 8.370 nan 0.000 0.464 333 P HA 0.235 nan 4.420 nan 0.000 0.274 333 P C -2.516 174.819 177.300 0.058 0.000 1.237 333 P CA -0.997 62.112 63.100 0.014 0.000 0.793 333 P CB 0.001 31.709 31.700 0.012 0.000 0.977 334 P HA 0.167 nan 4.420 nan 0.000 0.272 334 P C -0.359 177.004 177.300 0.104 0.000 1.223 334 P CA 0.180 63.344 63.100 0.106 0.000 0.784 334 P CB 0.294 31.917 31.700 -0.129 0.000 0.923 335 I N -2.420 118.242 120.570 0.153 0.000 3.436 335 I HA 0.791 4.961 4.170 0.000 0.000 0.296 335 I C 0.081 176.288 176.117 0.150 0.000 1.143 335 I CA -1.593 59.782 61.300 0.125 0.000 1.009 335 I CB 1.024 39.082 38.000 0.097 0.000 1.301 335 I HN 0.425 nan 8.210 nan 0.000 0.503 336 A N 1.542 124.429 122.820 0.111 0.000 2.799 336 A HA -0.122 4.198 4.320 0.000 0.000 0.287 336 A C 0.372 178.033 177.584 0.127 0.000 1.484 336 A CA 0.356 52.452 52.037 0.098 0.000 0.813 336 A CB -2.281 16.762 19.000 0.071 0.000 1.009 336 A HN 0.586 nan 8.150 nan 0.000 0.545 337 L N -0.744 120.579 121.223 0.166 0.000 2.543 337 L HA 0.178 4.518 4.340 0.000 0.000 0.285 337 L C 0.637 177.608 176.870 0.168 0.000 1.236 337 L CA 1.688 56.655 54.840 0.211 0.000 0.871 337 L CB 0.245 42.416 42.059 0.187 0.000 1.121 337 L HN 0.842 nan 8.230 nan 0.000 0.501 338 N N 2.402 121.213 118.700 0.184 0.000 3.127 338 N HA 0.484 5.224 4.740 0.000 0.000 0.239 338 N C -1.481 174.154 175.510 0.207 0.000 1.407 338 N CA -0.657 52.481 53.050 0.147 0.000 0.891 338 N CB 1.355 39.851 38.487 0.014 0.000 1.447 338 N HN 0.539 nan 8.380 nan 0.000 0.507 339 W N 0.189 121.497 121.300 0.013 0.000 3.017 339 W HA 0.810 5.470 4.660 0.000 0.000 0.341 339 W C -1.494 175.010 176.519 -0.024 0.000 1.180 339 W CA -0.812 56.524 57.345 -0.014 0.000 1.097 339 W CB 0.977 30.431 29.460 -0.011 0.000 1.468 339 W HN 0.603 nan 8.180 nan 0.000 0.584 340 T N 0.854 115.490 114.554 0.136 0.000 2.957 340 T HA 0.315 4.665 4.350 0.000 0.000 0.336 340 T C -1.368 173.446 174.700 0.190 0.000 1.462 340 T CA -0.677 61.351 62.100 -0.121 0.000 1.073 340 T CB 1.292 70.077 68.868 -0.139 0.000 1.319 340 T HN 0.516 nan 8.240 nan 0.000 0.485 341 L N 5.343 126.665 121.223 0.165 0.000 2.455 341 L HA 0.245 4.585 4.340 0.000 0.000 0.272 341 L C 1.408 178.331 176.870 0.088 0.000 1.174 341 L CA -0.215 54.743 54.840 0.197 0.000 0.869 341 L CB 0.610 42.772 42.059 0.173 0.000 1.130 341 L HN 0.741 nan 8.230 nan 0.000 0.474 342 L N 3.048 124.314 121.223 0.073 0.000 2.209 342 L HA 0.028 4.368 4.340 0.000 0.000 0.207 342 L C 0.496 177.397 176.870 0.052 0.000 1.094 342 L CA 0.570 55.436 54.840 0.043 0.000 0.790 342 L CB 0.019 42.096 42.059 0.030 0.000 0.932 342 L HN 0.867 nan 8.230 nan 0.000 0.447 349 I N 0.152 120.687 120.570 -0.058 0.000 2.500 349 I HA 0.185 4.355 4.170 0.000 0.000 0.252 349 I C 1.163 177.104 176.117 -0.293 0.000 1.142 349 I CA 0.755 61.944 61.300 -0.186 0.000 1.451 349 I CB -0.111 37.724 38.000 -0.274 0.000 1.093 349 I HN 0.180 nan 8.210 nan 0.000 0.430 350 H N 0.014 119.101 119.070 0.029 0.000 2.710 350 H HA 0.840 5.396 4.556 0.000 0.000 0.361 350 H C -0.685 174.655 175.328 0.019 0.000 1.175 350 H CA -0.978 55.086 56.048 0.026 0.000 1.206 350 H CB 1.948 31.727 29.762 0.028 0.000 1.750 350 H HN 0.075 nan 8.280 nan 0.000 0.553 351 A N 1.314 124.229 122.820 0.159 0.000 2.594 351 A HA 0.477 4.797 4.320 0.000 0.000 0.295 351 A C -1.444 176.156 177.584 0.027 0.000 1.071 351 A CA -0.806 51.276 52.037 0.075 0.000 0.685 351 A CB 1.631 20.655 19.000 0.040 0.000 1.285 351 A HN 0.609 nan 8.150 nan 0.000 0.405 352 D N 0.897 121.319 120.400 0.037 0.000 2.375 352 D HA 0.642 5.282 4.640 0.000 0.000 0.247 352 D C -0.120 176.167 176.300 -0.022 0.000 1.061 352 D CA 0.109 54.115 54.000 0.010 0.000 0.834 352 D CB 1.704 42.582 40.800 0.130 0.000 1.247 352 D HN 0.711 nan 8.370 nan 0.000 0.489 353 I N -1.388 119.115 120.570 -0.111 0.000 3.108 353 I HA 0.667 4.837 4.170 0.000 0.000 0.312 353 I C -1.182 174.888 176.117 -0.078 0.000 1.095 353 I CA -1.156 60.132 61.300 -0.020 0.000 1.000 353 I CB 2.178 40.164 38.000 -0.024 0.000 1.229 353 I HN 0.139 nan 8.210 nan 0.000 0.454 354 Q N 2.858 122.674 119.800 0.026 0.000 2.309 354 Q HA 0.602 4.942 4.340 0.000 0.000 0.270 354 Q C -2.073 173.952 176.000 0.041 0.000 1.023 354 Q CA -0.665 55.119 55.803 -0.031 0.000 0.758 354 Q CB 2.098 30.807 28.738 -0.048 0.000 1.247 354 Q HN 0.692 nan 8.270 nan 0.000 0.455 355 V N 4.910 124.835 119.914 0.018 0.000 2.539 355 V HA 0.673 4.793 4.120 0.000 0.000 0.292 355 V C -0.172 175.883 176.094 -0.065 0.000 1.045 355 V CA -0.554 61.806 62.300 0.099 0.000 0.945 355 V CB 1.213 33.157 31.823 0.202 0.000 0.993 355 V HN 0.877 nan 8.190 nan 0.000 0.464 356 R N 3.185 123.650 120.500 -0.058 0.000 2.668 356 R HA 0.617 4.957 4.340 0.000 0.000 0.272 356 R C -1.679 174.566 176.300 -0.092 0.000 1.019 356 R CA -0.676 55.217 56.100 -0.345 0.000 0.894 356 R CB 1.784 31.906 30.300 -0.296 0.000 1.228 356 R HN 0.796 nan 8.270 nan 0.000 0.460 357 W N 0.228 121.469 121.300 -0.098 0.000 3.307 357 W HA 0.724 5.384 4.660 0.000 0.000 0.376 357 W C -1.090 175.365 176.519 -0.107 0.000 1.113 357 W CA -0.996 56.294 57.345 -0.091 0.000 1.087 357 W CB 0.853 30.242 29.460 -0.119 0.000 1.511 357 W HN 0.518 nan 8.180 nan 0.000 0.604 358 E N 0.385 120.765 120.200 0.300 0.000 2.343 358 E HA 0.586 4.936 4.350 0.000 0.000 0.270 358 E C -0.769 176.013 176.600 0.303 0.000 0.895 358 E CA -1.232 55.280 56.400 0.187 0.000 0.767 358 E CB 2.482 32.250 29.700 0.113 0.000 1.248 358 E HN 0.609 nan 8.360 nan 0.000 0.440 359 A N 2.679 125.661 122.820 0.269 0.000 2.386 359 A HA 0.371 4.691 4.320 0.000 0.000 0.248 359 A C -2.169 175.547 177.584 0.221 0.000 1.082 359 A CA -1.143 51.096 52.037 0.337 0.000 0.789 359 A CB -0.282 18.911 19.000 0.322 0.000 1.025 359 A HN 0.310 nan 8.150 nan 0.000 0.490 360 P HA 0.018 nan 4.420 nan 0.000 0.264 360 P C 0.401 177.768 177.300 0.112 0.000 1.193 360 P CA -0.076 63.102 63.100 0.130 0.000 0.763 360 P CB 0.465 32.229 31.700 0.106 0.000 0.810 361 R N 3.320 123.874 120.500 0.091 0.000 2.170 361 R HA -0.154 4.186 4.340 0.000 0.000 0.242 361 R C 1.411 177.755 176.300 0.074 0.000 1.145 361 R CA 1.590 57.736 56.100 0.077 0.000 0.984 361 R CB -0.932 29.404 30.300 0.060 0.000 0.869 361 R HN 0.629 nan 8.270 nan 0.000 0.455 362 N N 0.724 119.469 118.700 0.075 0.000 2.463 362 N HA -0.021 4.719 4.740 0.000 0.000 0.181 362 N C 0.201 175.766 175.510 0.093 0.000 1.078 362 N CA 0.526 53.622 53.050 0.077 0.000 0.902 362 N CB -0.047 38.485 38.487 0.075 0.000 0.970 362 N HN 0.018 nan 8.380 nan 0.000 0.451 363 A N 0.875 123.754 122.820 0.099 0.000 2.395 363 A HA 0.133 4.453 4.320 0.000 0.000 0.286 363 A C -0.343 177.315 177.584 0.123 0.000 1.193 363 A CA -0.377 51.727 52.037 0.112 0.000 0.852 363 A CB -0.294 18.766 19.000 0.099 0.000 1.118 363 A HN 0.209 nan 8.150 nan 0.000 0.524 364 D N 3.525 124.018 120.400 0.155 0.000 2.489 364 D HA 0.118 4.758 4.640 0.000 0.000 0.237 364 D C 0.958 177.351 176.300 0.156 0.000 1.212 364 D CA -0.213 53.878 54.000 0.152 0.000 1.058 364 D CB -0.052 40.856 40.800 0.180 0.000 1.098 364 D HN 0.373 nan 8.370 nan 0.000 0.509 365 I N 2.433 123.077 120.570 0.122 0.000 2.585 365 I HA -0.161 4.009 4.170 0.000 0.000 0.254 365 I C 2.346 178.523 176.117 0.101 0.000 1.129 365 I CA 0.429 61.796 61.300 0.111 0.000 1.455 365 I CB -1.100 36.969 38.000 0.115 0.000 1.111 365 I HN 0.473 nan 8.210 nan 0.000 0.433 366 Q N 2.404 122.259 119.800 0.091 0.000 2.234 366 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 366 Q C 1.235 177.281 176.000 0.076 0.000 0.980 366 Q CA 1.626 57.473 55.803 0.074 0.000 0.869 366 Q CB -0.558 28.217 28.738 0.062 0.000 0.912 366 Q HN 0.458 nan 8.270 nan 0.000 0.436 367 K N -0.703 119.754 120.400 0.095 0.000 2.358 367 K HA 0.269 4.589 4.320 0.000 0.000 0.200 367 K C 0.670 177.352 176.600 0.138 0.000 1.030 367 K CA 0.404 56.752 56.287 0.101 0.000 1.097 367 K CB 0.838 33.389 32.500 0.085 0.000 0.862 367 K HN 0.426 nan 8.250 nan 0.000 0.534 368 G N 0.583 109.469 108.800 0.144 0.000 2.234 368 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 368 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 368 G C 0.672 175.687 174.900 0.192 0.000 0.997 368 G CA 0.120 45.308 45.100 0.146 0.000 0.623 368 G HN 0.488 nan 8.290 nan 0.000 0.514 369 W N 1.275 122.596 121.300 0.036 0.000 2.421 369 W HA 0.337 4.997 4.660 0.000 0.000 0.270 369 W C 0.699 177.231 176.519 0.022 0.000 1.233 369 W CA 1.203 58.567 57.345 0.032 0.000 1.226 369 W CB 0.001 29.471 29.460 0.017 0.000 1.121 369 W HN 0.223 nan 8.180 nan 0.000 0.579 370 M N 0.088 119.712 119.600 0.041 0.000 2.484 370 M HA 0.275 4.755 4.480 0.000 0.000 0.289 370 M C -1.410 174.881 176.300 -0.015 0.000 1.206 370 M CA -0.634 54.635 55.300 -0.051 0.000 0.892 370 M CB 2.676 35.279 32.600 0.004 0.000 1.712 370 M HN -0.520 nan 8.290 nan 0.000 0.462 371 V N 4.080 123.961 119.914 -0.055 0.000 2.488 371 V HA 0.495 4.615 4.120 0.000 0.000 0.293 371 V C -0.615 175.430 176.094 -0.082 0.000 1.027 371 V CA -0.565 61.713 62.300 -0.037 0.000 0.862 371 V CB 1.778 33.578 31.823 -0.038 0.000 1.008 371 V HN 0.721 nan 8.190 nan 0.000 0.428 372 L N 4.086 125.252 121.223 -0.096 0.000 2.358 372 L HA 0.798 5.138 4.340 0.000 0.000 0.268 372 L C 0.099 176.791 176.870 -0.296 0.000 1.032 372 L CA -0.620 54.075 54.840 -0.242 0.000 0.805 372 L CB 1.814 43.658 42.059 -0.357 0.000 1.253 372 L HN 0.803 nan 8.230 nan 0.000 0.452 373 E N -0.209 119.749 120.200 -0.403 0.000 2.367 373 E HA 0.549 4.899 4.350 0.000 0.000 0.273 373 E C -1.888 174.473 176.600 -0.398 0.000 0.903 373 E CA -0.862 55.387 56.400 -0.251 0.000 0.764 373 E CB 1.787 31.446 29.700 -0.069 0.000 1.252 373 E HN 0.310 nan 8.360 nan 0.000 0.446 374 Y N 0.031 120.427 120.300 0.159 0.000 2.509 374 Y HA 0.426 4.976 4.550 0.000 0.000 0.341 374 Y C -0.153 175.780 175.900 0.054 0.000 1.038 374 Y CA -0.997 57.144 58.100 0.068 0.000 1.089 374 Y CB 2.129 40.563 38.460 -0.043 0.000 1.241 374 Y HN 0.600 nan 8.280 nan 0.000 0.468 375 E N 3.104 123.345 120.200 0.068 0.000 2.216 375 E HA 0.418 4.768 4.350 0.000 0.000 0.260 375 E C -1.931 174.630 176.600 -0.065 0.000 0.880 375 E CA -0.681 55.711 56.400 -0.014 0.000 0.765 375 E CB 1.556 31.120 29.700 -0.227 0.000 1.174 375 E HN 0.751 nan 8.360 nan 0.000 0.417 376 L N 3.652 124.871 121.223 -0.006 0.000 2.334 376 L HA 0.478 4.818 4.340 0.000 0.000 0.275 376 L C -1.026 175.885 176.870 0.068 0.000 1.036 376 L CA -0.270 54.564 54.840 -0.009 0.000 0.807 376 L CB 1.272 43.368 42.059 0.061 0.000 1.231 376 L HN 0.607 nan 8.230 nan 0.000 0.438 377 Q N 3.725 123.552 119.800 0.044 0.000 2.359 377 Q HA 0.450 4.790 4.340 0.000 0.000 0.274 377 Q C -1.941 174.290 176.000 0.385 0.000 1.074 377 Q CA -0.685 55.182 55.803 0.106 0.000 0.810 377 Q CB 2.815 31.401 28.738 -0.255 0.000 1.342 377 Q HN 0.640 nan 8.270 nan 0.000 0.427 378 Y N -0.682 119.837 120.300 0.366 0.000 2.625 378 Y HA 0.774 5.324 4.550 0.000 0.000 0.338 378 Y C -1.448 174.545 175.900 0.155 0.000 1.123 378 Y CA -1.057 57.228 58.100 0.309 0.000 1.046 378 Y CB 1.585 40.125 38.460 0.133 0.000 1.299 378 Y HN 0.656 nan 8.280 nan 0.000 0.464 379 K N 0.167 120.489 120.400 -0.129 0.000 2.658 379 K HA 0.314 4.634 4.320 0.000 0.000 0.293 379 K C -1.679 174.797 176.600 -0.207 0.000 1.026 379 K CA -0.981 55.100 56.287 -0.343 0.000 0.871 379 K CB 2.029 34.053 32.500 -0.794 0.000 1.524 379 K HN 0.762 nan 8.250 nan 0.000 0.400 380 E N 1.160 121.168 120.200 -0.319 0.000 2.383 380 E HA 0.033 4.383 4.350 0.000 0.000 0.264 380 E C 1.086 177.476 176.600 -0.350 0.000 1.050 380 E CA 0.195 56.316 56.400 -0.464 0.000 0.896 380 E CB 1.529 30.982 29.700 -0.411 0.000 0.982 380 E HN 0.570 nan 8.360 nan 0.000 0.424 381 V N 2.047 121.805 119.914 -0.260 0.000 2.720 381 V HA -0.192 3.928 4.120 0.000 0.000 0.256 381 V C 1.102 177.103 176.094 -0.156 0.000 1.082 381 V CA 1.598 63.810 62.300 -0.146 0.000 1.101 381 V CB -0.405 31.414 31.823 -0.006 0.000 0.693 381 V HN 0.487 nan 8.190 nan 0.000 0.479 382 N N 0.882 119.476 118.700 -0.177 0.000 2.325 382 N HA 0.070 4.810 4.740 0.000 0.000 0.182 382 N C 0.771 176.189 175.510 -0.152 0.000 1.088 382 N CA 0.522 53.487 53.050 -0.141 0.000 0.879 382 N CB 0.282 38.696 38.487 -0.121 0.000 0.983 382 N HN 0.887 nan 8.380 nan 0.000 0.471 383 E N 0.329 120.407 120.200 -0.204 0.000 2.312 383 E HA 0.213 4.563 4.350 0.000 0.000 0.259 383 E C 0.260 176.722 176.600 -0.229 0.000 1.122 383 E CA -0.289 55.995 56.400 -0.194 0.000 0.922 383 E CB 0.638 30.217 29.700 -0.202 0.000 1.109 383 E HN -0.037 nan 8.360 nan 0.000 0.442 384 T N -1.831 112.621 114.554 -0.170 0.000 3.001 384 T HA 0.062 4.412 4.350 0.000 0.000 0.251 384 T C 0.346 174.976 174.700 -0.118 0.000 1.040 384 T CA -0.137 61.881 62.100 -0.138 0.000 0.985 384 T CB -0.130 68.705 68.868 -0.055 0.000 1.011 384 T HN 0.448 nan 8.240 nan 0.000 0.509 385 K N 0.132 120.452 120.400 -0.133 0.000 2.106 385 K HA 0.619 4.939 4.320 0.000 0.000 0.246 385 K C -1.468 175.050 176.600 -0.136 0.000 0.987 385 K CA -0.972 55.294 56.287 -0.035 0.000 0.904 385 K CB 0.679 33.169 32.500 -0.016 0.000 1.071 385 K HN 0.248 nan 8.250 nan 0.000 0.453 386 W N 0.357 121.575 121.300 -0.136 0.000 2.761 386 W HA 0.449 5.109 4.660 0.000 0.000 0.340 386 W C -0.721 175.668 176.519 -0.217 0.000 1.072 386 W CA -0.738 56.487 57.345 -0.200 0.000 1.215 386 W CB 1.855 31.194 29.460 -0.203 0.000 1.420 386 W HN 0.391 nan 8.180 nan 0.000 0.519 387 K N 2.548 122.880 120.400 -0.113 0.000 2.248 387 K HA 0.453 4.773 4.320 0.000 0.000 0.281 387 K C -0.187 176.390 176.600 -0.038 0.000 1.054 387 K CA -0.649 55.537 56.287 -0.167 0.000 0.903 387 K CB 0.862 33.100 32.500 -0.437 0.000 1.077 387 K HN 0.185 nan 8.250 nan 0.000 0.474 388 M N 2.101 121.722 119.600 0.034 0.000 2.197 388 M HA 0.384 4.864 4.480 0.000 0.000 0.305 388 M C -0.210 176.157 176.300 0.112 0.000 1.162 388 M CA 0.424 55.761 55.300 0.063 0.000 1.099 388 M CB 0.752 33.380 32.600 0.047 0.000 1.430 388 M HN 0.493 nan 8.290 nan 0.000 0.481 389 M N 0.746 120.418 119.600 0.119 0.000 2.326 389 M HA 0.250 4.730 4.480 0.000 0.000 0.292 389 M C -1.375 174.998 176.300 0.122 0.000 1.081 389 M CA -0.944 54.443 55.300 0.144 0.000 0.919 389 M CB 2.085 34.794 32.600 0.182 0.000 1.634 389 M HN 0.539 nan 8.290 nan 0.000 0.451 390 D N 5.346 125.817 120.400 0.118 0.000 2.548 390 D HA 0.059 4.699 4.640 0.000 0.000 0.231 390 D C -2.015 174.365 176.300 0.134 0.000 1.142 390 D CA -0.032 54.035 54.000 0.112 0.000 0.866 390 D CB 0.333 41.194 40.800 0.101 0.000 1.190 390 D HN 0.267 nan 8.370 nan 0.000 0.469 391 P HA 0.061 nan 4.420 nan 0.000 0.266 391 P C -0.236 177.168 177.300 0.173 0.000 1.195 391 P CA 0.115 63.315 63.100 0.166 0.000 0.768 391 P CB 0.419 32.211 31.700 0.153 0.000 0.838 392 I N -0.991 119.723 120.570 0.238 0.000 2.689 392 I HA 0.332 4.502 4.170 0.000 0.000 0.299 392 I C 0.886 177.190 176.117 0.312 0.000 1.059 392 I CA -1.212 60.245 61.300 0.261 0.000 1.055 392 I CB 2.034 40.216 38.000 0.304 0.000 1.243 392 I HN 0.097 nan 8.210 nan 0.000 0.425 393 L N 1.655 123.019 121.223 0.235 0.000 2.558 393 L HA 0.169 4.509 4.340 0.000 0.000 0.225 393 L C 1.066 178.114 176.870 0.297 0.000 1.128 393 L CA 0.622 55.596 54.840 0.224 0.000 0.868 393 L CB -0.157 41.981 42.059 0.132 0.000 1.006 393 L HN 0.788 nan 8.230 nan 0.000 0.454 394 T N -0.878 113.847 114.554 0.284 0.000 2.948 394 T HA 0.272 4.622 4.350 0.000 0.000 0.285 394 T C 0.825 175.540 174.700 0.026 0.000 1.019 394 T CA -0.330 61.861 62.100 0.151 0.000 1.013 394 T CB 1.556 70.445 68.868 0.034 0.000 1.117 394 T HN 0.162 nan 8.240 nan 0.000 0.533 395 T N -0.149 114.195 114.554 -0.349 0.000 3.258 395 T HA 0.535 4.885 4.350 0.000 0.000 0.263 395 T C -0.203 173.609 174.700 -1.480 0.000 0.983 395 T CA -0.470 60.942 62.100 -1.147 0.000 0.907 395 T CB -0.219 68.120 68.868 -0.882 0.000 1.096 395 T HN 0.288 nan 8.240 nan 0.000 0.556 396 S N 0.137 115.261 115.700 -0.960 0.000 2.537 396 S HA 0.750 5.220 4.470 0.000 0.000 0.270 396 S C -1.507 172.866 174.600 -0.379 0.000 1.142 396 S CA -0.764 57.037 58.200 -0.664 0.000 0.870 396 S CB 2.373 65.356 63.200 -0.361 0.000 1.112 396 S HN 0.319 nan 8.310 nan 0.000 0.466 397 V N 3.923 123.701 119.914 -0.226 0.000 2.882 397 V HA 0.568 4.688 4.120 0.000 0.000 0.295 397 V C -2.681 173.342 176.094 -0.119 0.000 1.273 397 V CA -1.674 60.583 62.300 -0.071 0.000 0.949 397 V CB 2.718 34.610 31.823 0.116 0.000 1.071 397 V HN 0.727 nan 8.190 nan 0.000 0.432 398 P HA 0.461 nan 4.420 nan 0.000 0.284 398 P C -1.294 175.675 177.300 -0.552 0.000 1.258 398 P CA -0.312 62.538 63.100 -0.416 0.000 0.824 398 P CB 1.912 33.261 31.700 -0.584 0.000 1.038 399 V N 3.143 122.719 119.914 -0.564 0.000 2.444 399 V HA 0.305 4.425 4.120 0.000 0.000 0.294 399 V C -0.409 175.363 176.094 -0.537 0.000 1.022 399 V CA -0.516 61.460 62.300 -0.541 0.000 0.850 399 V CB 0.512 31.986 31.823 -0.583 0.000 0.992 399 V HN 0.404 nan 8.190 nan 0.000 0.426 400 Y N 1.243 121.434 120.300 -0.180 0.000 2.403 400 Y HA 0.449 4.999 4.550 0.000 0.000 0.323 400 Y C 1.386 177.186 175.900 -0.166 0.000 1.226 400 Y CA -0.705 57.311 58.100 -0.141 0.000 1.235 400 Y CB 1.385 39.791 38.460 -0.090 0.000 1.248 400 Y HN 0.719 nan 8.280 nan 0.000 0.489 401 S N 0.342 116.062 115.700 0.034 0.000 3.614 401 S HA -0.180 4.290 4.470 0.000 0.000 0.360 401 S C -0.414 174.156 174.600 -0.051 0.000 1.023 401 S CA 0.072 58.200 58.200 -0.120 0.000 1.114 401 S CB -1.949 61.089 63.200 -0.270 0.000 0.907 401 S HN 0.463 nan 8.310 nan 0.000 0.470 402 L N 0.676 121.866 121.223 -0.055 0.000 2.380 402 L HA 0.270 4.610 4.340 0.000 0.000 0.273 402 L C 0.860 177.862 176.870 0.221 0.000 1.138 402 L CA -0.072 54.696 54.840 -0.121 0.000 0.832 402 L CB 0.471 42.200 42.059 -0.550 0.000 1.124 402 L HN 0.152 nan 8.230 nan 0.000 0.454 403 K N 1.517 122.154 120.400 0.394 0.000 2.349 403 K HA 0.065 4.385 4.320 0.000 0.000 0.288 403 K C 1.086 177.807 176.600 0.202 0.000 1.058 403 K CA -0.324 56.119 56.287 0.259 0.000 0.953 403 K CB 1.405 34.021 32.500 0.193 0.000 0.997 403 K HN 0.554 nan 8.250 nan 0.000 0.477 404 V N 0.174 120.131 119.914 0.073 0.000 2.720 404 V HA -0.199 3.921 4.120 0.000 0.000 0.256 404 V C 1.287 177.407 176.094 0.043 0.000 1.082 404 V CA 1.797 64.131 62.300 0.057 0.000 1.101 404 V CB -0.495 31.341 31.823 0.022 0.000 0.693 404 V HN 0.849 nan 8.190 nan 0.000 0.479 405 D N -0.299 120.110 120.400 0.016 0.000 2.336 405 D HA 0.049 4.689 4.640 0.000 0.000 0.229 405 D C 0.530 176.815 176.300 -0.026 0.000 1.061 405 D CA 0.117 54.112 54.000 -0.009 0.000 0.875 405 D CB 0.181 40.964 40.800 -0.028 0.000 0.904 405 D HN 0.525 nan 8.370 nan 0.000 0.525 406 K N 0.328 120.718 120.400 -0.016 0.000 2.375 406 K HA 0.278 4.598 4.320 0.000 0.000 0.249 406 K C -0.793 175.710 176.600 -0.161 0.000 0.942 406 K CA -0.742 55.458 56.287 -0.144 0.000 0.806 406 K CB 2.814 35.142 32.500 -0.286 0.000 1.227 406 K HN -0.083 nan 8.250 nan 0.000 0.430 407 E N 2.174 122.249 120.200 -0.208 0.000 2.249 407 E HA 0.221 4.571 4.350 0.000 0.000 0.280 407 E C -1.182 175.279 176.600 -0.232 0.000 1.016 407 E CA -0.431 55.907 56.400 -0.103 0.000 0.830 407 E CB 0.661 30.323 29.700 -0.063 0.000 1.081 407 E HN 0.355 nan 8.360 nan 0.000 0.395 408 Y N 1.334 121.628 120.300 -0.010 0.000 2.621 408 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 408 Y C -0.001 175.924 175.900 0.041 0.000 1.074 408 Y CA -0.839 57.259 58.100 -0.003 0.000 1.149 408 Y CB 1.768 40.216 38.460 -0.019 0.000 1.302 408 Y HN 0.465 nan 8.280 nan 0.000 0.501 409 E N 0.422 120.709 120.200 0.144 0.000 2.288 409 E HA 0.738 5.088 4.350 0.000 0.000 0.268 409 E C -1.686 175.031 176.600 0.193 0.000 0.885 409 E CA -0.899 55.508 56.400 0.011 0.000 0.767 409 E CB 2.936 32.516 29.700 -0.201 0.000 1.220 409 E HN 0.261 nan 8.360 nan 0.000 0.427 410 V N 1.923 121.948 119.914 0.184 0.000 2.888 410 V HA 0.570 4.690 4.120 0.000 0.000 0.309 410 V C -1.106 175.043 176.094 0.091 0.000 1.114 410 V CA -0.968 61.472 62.300 0.233 0.000 0.940 410 V CB 2.139 34.058 31.823 0.159 0.000 1.021 410 V HN 0.718 nan 8.190 nan 0.000 0.426 411 R N 2.410 122.883 120.500 -0.046 0.000 2.626 411 R HA 0.914 5.254 4.340 0.000 0.000 0.274 411 R C -1.978 174.212 176.300 -0.183 0.000 1.031 411 R CA -0.786 55.185 56.100 -0.216 0.000 0.898 411 R CB 2.113 32.027 30.300 -0.643 0.000 1.222 411 R HN 0.336 nan 8.270 nan 0.000 0.455 412 V N 2.268 122.120 119.914 -0.104 0.000 2.769 412 V HA 0.683 4.803 4.120 0.000 0.000 0.312 412 V C -0.299 175.782 176.094 -0.022 0.000 1.061 412 V CA -0.853 61.328 62.300 -0.198 0.000 0.931 412 V CB 1.839 33.224 31.823 -0.731 0.000 1.010 412 V HN 0.882 nan 8.190 nan 0.000 0.433 413 R N 1.747 122.189 120.500 -0.097 0.000 2.837 413 R HA 0.862 5.202 4.340 0.000 0.000 0.271 413 R C -0.976 175.252 176.300 -0.120 0.000 0.993 413 R CA -0.418 55.535 56.100 -0.246 0.000 0.931 413 R CB 2.311 32.103 30.300 -0.847 0.000 1.206 413 R HN 0.767 nan 8.270 nan 0.000 0.474 414 S N 0.641 116.324 115.700 -0.029 0.000 2.634 414 S HA 0.708 5.178 4.470 0.000 0.000 0.296 414 S C -1.044 173.579 174.600 0.039 0.000 1.104 414 S CA -0.929 57.258 58.200 -0.022 0.000 0.920 414 S CB 2.121 65.199 63.200 -0.203 0.000 1.111 414 S HN 0.858 nan 8.310 nan 0.000 0.493 415 K N 0.075 120.379 120.400 -0.160 0.000 2.546 415 K HA 0.471 4.791 4.320 0.000 0.000 0.264 415 K C -1.408 175.020 176.600 -0.287 0.000 0.937 415 K CA -0.754 55.350 56.287 -0.304 0.000 0.833 415 K CB 1.448 33.520 32.500 -0.713 0.000 1.378 415 K HN 0.490 nan 8.250 nan 0.000 0.432 416 Q N 2.618 122.277 119.800 -0.235 0.000 2.311 416 Q HA 0.095 4.435 4.340 0.000 0.000 0.272 416 Q C -0.561 175.319 176.000 -0.200 0.000 1.012 416 Q CA 0.197 55.883 55.803 -0.194 0.000 0.891 416 Q CB 0.735 29.369 28.738 -0.173 0.000 1.201 416 Q HN 0.454 nan 8.270 nan 0.000 0.391 417 R N 4.139 124.541 120.500 -0.163 0.000 2.585 417 R HA -0.071 4.269 4.340 0.000 0.000 0.275 417 R C -0.028 176.200 176.300 -0.121 0.000 1.018 417 R CA 0.869 56.888 56.100 -0.136 0.000 1.072 417 R CB -0.308 29.937 30.300 -0.092 0.000 0.953 417 R HN 0.993 nan 8.270 nan 0.000 0.419 418 N N -0.246 118.385 118.700 -0.116 0.000 2.678 418 N HA -0.205 4.535 4.740 0.000 0.000 0.250 418 N C -1.075 174.379 175.510 -0.094 0.000 1.136 418 N CA 1.092 54.086 53.050 -0.092 0.000 0.757 418 N CB -0.326 38.122 38.487 -0.065 0.000 1.135 418 N HN 0.458 nan 8.380 nan 0.000 0.565 419 S N -1.194 114.430 115.700 -0.126 0.000 2.543 419 S HA 0.684 5.154 4.470 0.000 0.000 0.273 419 S C 0.354 174.864 174.600 -0.150 0.000 1.152 419 S CA -0.173 57.957 58.200 -0.117 0.000 0.910 419 S CB 1.995 65.132 63.200 -0.105 0.000 1.105 419 S HN 0.745 nan 8.310 nan 0.000 0.465 420 G N 3.653 112.375 108.800 -0.131 0.000 2.593 420 G HA2 -0.182 3.778 3.960 0.000 0.000 0.237 420 G HA3 -0.182 3.778 3.960 0.000 0.000 0.237 420 G C -0.922 173.880 174.900 -0.165 0.000 1.312 420 G CA 0.012 45.027 45.100 -0.143 0.000 0.896 420 G HN 0.950 nan 8.290 nan 0.000 0.574 421 N N -1.374 117.226 118.700 -0.167 0.000 2.966 421 N HA 0.594 5.334 4.740 0.000 0.000 0.314 421 N C -1.196 174.197 175.510 -0.196 0.000 1.397 421 N CA -0.868 52.081 53.050 -0.167 0.000 0.776 421 N CB 0.560 38.992 38.487 -0.091 0.000 1.576 421 N HN 0.504 nan 8.380 nan 0.000 0.592 422 Y N -0.023 120.187 120.300 -0.150 0.000 2.319 422 Y HA 0.460 5.010 4.550 0.000 0.000 0.328 422 Y C 1.425 177.189 175.900 -0.226 0.000 1.133 422 Y CA 0.137 58.115 58.100 -0.203 0.000 1.265 422 Y CB 0.651 38.962 38.460 -0.248 0.000 1.218 422 Y HN 0.676 nan 8.280 nan 0.000 0.508 423 G N 2.611 111.410 108.800 -0.002 0.000 2.535 423 G HA2 0.162 4.122 3.960 0.000 0.000 0.282 423 G HA3 0.162 4.122 3.960 0.000 0.000 0.282 423 G C -0.327 174.443 174.900 -0.218 0.000 1.350 423 G CA -0.709 44.334 45.100 -0.095 0.000 1.039 423 G HN 0.514 nan 8.290 nan 0.000 0.509 424 E N -0.974 119.122 120.200 -0.174 0.000 2.422 424 E HA 0.116 4.466 4.350 0.000 0.000 0.260 424 E C -0.704 175.749 176.600 -0.245 0.000 1.108 424 E CA 0.194 56.479 56.400 -0.192 0.000 0.943 424 E CB 0.616 30.269 29.700 -0.079 0.000 0.961 424 E HN 0.141 nan 8.360 nan 0.000 0.443 425 F N 0.548 120.415 119.950 -0.138 0.000 2.371 425 F HA 0.045 4.572 4.527 0.000 0.000 0.329 425 F C 1.387 177.109 175.800 -0.129 0.000 1.107 425 F CA -0.428 57.463 58.000 -0.181 0.000 1.137 425 F CB 0.721 39.571 39.000 -0.250 0.000 1.214 425 F HN 0.241 nan 8.300 nan 0.000 0.536 426 S N 0.544 116.313 115.700 0.116 0.000 2.617 426 S HA 0.198 4.668 4.470 0.000 0.000 0.259 426 S C -0.176 174.442 174.600 0.031 0.000 1.301 426 S CA -0.923 57.303 58.200 0.044 0.000 0.984 426 S CB 0.730 63.937 63.200 0.012 0.000 0.954 426 S HN 0.572 nan 8.310 nan 0.000 0.572 427 E N 0.277 120.493 120.200 0.027 0.000 2.398 427 E HA 0.282 4.632 4.350 0.000 0.000 0.263 427 E C 0.136 176.731 176.600 -0.007 0.000 1.046 427 E CA -0.457 55.953 56.400 0.016 0.000 0.908 427 E CB 0.640 30.360 29.700 0.034 0.000 0.963 427 E HN 0.740 nan 8.360 nan 0.000 0.431 428 V N 3.454 123.338 119.914 -0.050 0.000 2.963 428 V HA 0.216 4.336 4.120 0.000 0.000 0.306 428 V C -0.107 175.934 176.094 -0.088 0.000 1.077 428 V CA -0.516 61.721 62.300 -0.105 0.000 1.124 428 V CB 0.631 32.317 31.823 -0.230 0.000 0.987 428 V HN 0.644 nan 8.190 nan 0.000 0.487 429 L N 4.902 126.096 121.223 -0.048 0.000 2.294 429 L HA 0.503 4.843 4.340 0.000 0.000 0.283 429 L C -1.223 175.681 176.870 0.057 0.000 1.015 429 L CA -0.593 54.292 54.840 0.075 0.000 0.831 429 L CB 1.215 43.365 42.059 0.153 0.000 1.217 429 L HN 0.842 nan 8.230 nan 0.000 0.420 430 Y N 3.505 123.885 120.300 0.134 0.000 2.304 430 Y HA 0.311 4.861 4.550 0.000 0.000 0.328 430 Y C 0.294 176.241 175.900 0.078 0.000 1.123 430 Y CA -0.246 57.909 58.100 0.092 0.000 1.218 430 Y CB 1.686 40.194 38.460 0.080 0.000 1.207 430 Y HN 0.207 nan 8.280 nan 0.000 0.495 431 V N 3.575 123.563 119.914 0.123 0.000 2.349 431 V HA 0.314 4.434 4.120 0.000 0.000 0.284 431 V C -0.543 175.483 176.094 -0.113 0.000 1.014 431 V CA -0.795 61.354 62.300 -0.252 0.000 0.826 431 V CB 1.326 32.754 31.823 -0.658 0.000 1.009 431 V HN 0.807 nan 8.190 nan 0.000 0.431 432 T N 6.347 120.901 114.554 0.001 0.000 2.788 432 T HA 0.521 4.871 4.350 0.000 0.000 0.296 432 T C -0.190 174.549 174.700 0.065 0.000 1.009 432 T CA -0.502 61.626 62.100 0.047 0.000 0.949 432 T CB 0.991 69.913 68.868 0.090 0.000 0.946 432 T HN 0.144 nan 8.240 nan 0.000 0.453 433 L N 4.143 125.364 121.223 -0.004 0.000 2.453 433 L HA 0.453 4.794 4.340 0.000 0.000 0.261 433 L C -1.885 175.047 176.870 0.104 0.000 1.179 433 L CA -2.454 52.412 54.840 0.044 0.000 0.813 433 L CB -0.602 41.450 42.059 -0.012 0.000 1.110 433 L HN 0.408 nan 8.230 nan 0.000 0.466 434 P HA 0.295 nan 4.420 nan 0.000 0.281 434 P C -0.989 176.347 177.300 0.061 0.000 1.252 434 P CA -0.380 62.777 63.100 0.096 0.000 0.778 434 P CB 0.701 32.463 31.700 0.104 0.000 0.895 435 Q N 2.634 122.460 119.800 0.043 0.000 2.333 435 Q HA 0.435 4.775 4.340 0.000 0.000 0.268 435 Q C -0.922 175.090 176.000 0.020 0.000 1.007 435 Q CA -0.445 55.373 55.803 0.026 0.000 0.810 435 Q CB 0.941 29.689 28.738 0.016 0.000 1.264 435 Q HN 0.390 nan 8.270 nan 0.000 0.452 436 M N 3.217 122.826 119.600 0.016 0.000 2.094 436 M HA 0.228 4.708 4.480 0.000 0.000 0.348 436 M C -0.247 176.056 176.300 0.005 0.000 1.267 436 M CA -0.078 55.230 55.300 0.012 0.000 1.125 436 M CB 0.966 33.574 32.600 0.014 0.000 1.527 436 M HN 0.711 nan 8.290 nan 0.000 0.447 437 S N 0.000 115.703 115.700 0.004 0.000 2.498 437 S HA 0.000 4.470 4.470 0.000 0.000 0.327 437 S CA 0.000 58.200 58.200 0.001 0.000 1.107 437 S CB 0.000 63.201 63.200 0.001 0.000 0.593 437 S HN 0.000 nan 8.310 nan 0.000 0.517