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 3dnl_1_B DATA FIRST_RESID 198 DATA SEQUENCE TSVITQACPK VSFEPIPIHY cAPAGFAILK cNNKTFNGTG PcTNVSTVQc DATA SEQUENCE THGIRPVVST QLLLNGSLAE EEVVIRSVNF TDNAKTIIVQ LNTSVEINcT DATA SEQUENCE GAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGHcNISRAK WNNTLKQIAS DATA SEQUENCE KLREQFGNNK TIIFKQSSGG DPEIVTHSFN CGGEFFYCNS TQLFNSTWF 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 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.691 174.700 -0.014 0.000 1.109 198 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 198 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 199 S N 1.772 117.463 115.700 -0.014 0.000 2.481 199 S HA 0.469 4.939 4.470 0.000 0.000 0.282 199 S C 0.712 175.302 174.600 -0.017 0.000 1.243 199 S CA -0.730 57.462 58.200 -0.014 0.000 1.078 199 S CB 0.406 63.599 63.200 -0.013 0.000 0.916 199 S HN 0.907 nan 8.310 nan 0.000 0.495 200 V N 1.923 121.827 119.914 -0.017 0.000 2.547 200 V HA 0.756 4.876 4.120 0.000 0.000 0.299 200 V C -0.491 175.593 176.094 -0.017 0.000 1.040 200 V CA -1.052 61.236 62.300 -0.019 0.000 0.913 200 V CB 0.978 32.789 31.823 -0.019 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.469 124.028 120.570 -0.019 0.000 2.478 201 I HA 0.385 4.555 4.170 0.000 0.000 0.287 201 I C -0.289 175.818 176.117 -0.017 0.000 1.042 201 I CA -0.298 60.992 61.300 -0.016 0.000 1.067 201 I CB 2.521 40.512 38.000 -0.015 0.000 1.233 201 I HN 0.689 nan 8.210 nan 0.000 0.431 202 T N 5.769 120.314 114.554 -0.014 0.000 3.016 202 T HA 0.343 4.693 4.350 0.000 0.000 0.335 202 T C -0.132 174.563 174.700 -0.010 0.000 1.176 202 T CA -0.481 61.611 62.100 -0.013 0.000 0.987 202 T CB 0.246 69.107 68.868 -0.012 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.234 121.028 119.800 -0.010 0.000 2.193 203 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 203 Q C 0.187 176.185 176.000 -0.004 0.000 0.959 203 Q CA -0.991 54.808 55.803 -0.006 0.000 0.904 203 Q CB 1.085 29.820 28.738 -0.005 0.000 1.238 203 Q HN 0.660 nan 8.270 nan 0.000 0.469 204 A N 1.023 123.843 122.820 -0.001 0.000 2.899 204 A HA 0.098 4.418 4.320 0.000 0.000 0.287 204 A C -0.239 177.347 177.584 0.004 0.000 1.715 204 A CA -0.399 51.639 52.037 0.001 0.000 1.393 204 A CB -0.915 18.087 19.000 0.003 0.000 1.070 204 A HN 0.761 nan 8.150 nan 0.000 0.587 205 C N 4.884 124.185 119.300 0.002 0.000 2.421 205 C HA 0.235 4.695 4.460 0.000 0.000 0.401 205 C C -1.054 173.944 174.990 0.013 0.000 1.493 205 C CA -0.256 58.766 59.018 0.006 0.000 1.416 205 C CB -1.177 26.564 27.740 0.002 0.000 2.451 205 C HN 0.743 nan 8.230 nan 0.000 0.624 206 P HA 0.353 nan 4.420 nan 0.000 0.298 206 P C -1.163 176.156 177.300 0.032 0.000 1.334 206 P CA -0.648 62.465 63.100 0.022 0.000 0.942 206 P CB 1.100 32.813 31.700 0.021 0.000 1.162 207 K N 1.568 121.986 120.400 0.030 0.000 2.111 207 K HA 0.299 4.619 4.320 0.000 0.000 0.249 207 K C 0.101 176.724 176.600 0.039 0.000 1.157 207 K CA -0.353 55.955 56.287 0.036 0.000 1.048 207 K CB -0.264 32.253 32.500 0.029 0.000 1.498 207 K HN 0.260 nan 8.250 nan 0.000 0.344 208 V N 1.028 120.971 119.914 0.049 0.000 3.211 208 V HA 0.429 4.549 4.120 0.000 0.000 0.319 208 V C -0.425 175.710 176.094 0.069 0.000 1.096 208 V CA -0.658 61.675 62.300 0.055 0.000 1.029 208 V CB 1.986 33.847 31.823 0.063 0.000 1.137 208 V HN 0.706 nan 8.190 nan 0.000 0.453 209 S N 2.824 118.568 115.700 0.074 0.000 2.530 209 S HA 0.517 4.987 4.470 0.000 0.000 0.322 209 S C -0.877 173.798 174.600 0.126 0.000 1.085 209 S CA -0.373 57.873 58.200 0.077 0.000 1.096 209 S CB 1.000 64.222 63.200 0.036 0.000 0.988 209 S HN 0.601 nan 8.310 nan 0.000 0.466 210 F N 3.737 123.668 119.950 -0.032 0.000 2.424 210 F HA 0.425 4.952 4.527 0.000 0.000 0.356 210 F C 0.288 176.064 175.800 -0.041 0.000 1.110 210 F CA -1.039 56.939 58.000 -0.036 0.000 1.161 210 F CB 0.544 39.512 39.000 -0.054 0.000 1.115 210 F HN 0.796 nan 8.300 nan 0.000 0.507 211 E N 7.552 127.420 120.200 -0.553 0.000 2.248 211 E HA 0.556 4.906 4.350 0.000 0.000 0.267 211 E C -3.012 173.183 176.600 -0.675 0.000 0.877 211 E CA -2.321 53.779 56.400 -0.500 0.000 0.759 211 E CB 1.612 31.169 29.700 -0.239 0.000 1.182 211 E HN 0.363 nan 8.360 nan 0.000 0.418 212 P HA 0.267 nan 4.420 nan 0.000 0.287 212 P C -0.742 176.408 177.300 -0.250 0.000 1.294 212 P CA -0.430 62.433 63.100 -0.394 0.000 0.776 212 P CB 0.681 32.214 31.700 -0.280 0.000 0.889 213 I N 6.150 126.590 120.570 -0.216 0.000 2.321 213 I HA 0.251 4.421 4.170 0.000 0.000 0.291 213 I C -2.162 173.838 176.117 -0.196 0.000 0.998 213 I CA -2.942 58.250 61.300 -0.181 0.000 1.227 213 I CB 1.375 39.283 38.000 -0.154 0.000 1.368 213 I HN 0.122 nan 8.210 nan 0.000 0.466 214 P HA 0.097 nan 4.420 nan 0.000 0.260 214 P C -0.391 176.673 177.300 -0.392 0.000 1.185 214 P CA 0.202 63.136 63.100 -0.276 0.000 0.763 214 P CB 0.078 31.608 31.700 -0.284 0.000 0.776 215 I N 0.831 121.203 120.570 -0.331 0.000 2.336 215 I HA 0.422 4.592 4.170 0.000 0.000 0.292 215 I C -0.212 175.683 176.117 -0.370 0.000 0.991 215 I CA -0.703 60.369 61.300 -0.379 0.000 1.227 215 I CB 0.936 38.748 38.000 -0.313 0.000 1.366 215 I HN 0.240 nan 8.210 nan 0.000 0.466 216 H N 5.522 124.427 119.070 -0.275 0.000 2.489 216 H HA 0.399 4.955 4.556 0.000 0.000 0.322 216 H C -1.382 173.768 175.328 -0.296 0.000 1.091 216 H CA -0.428 55.509 56.048 -0.185 0.000 1.291 216 H CB 1.229 30.933 29.762 -0.098 0.000 1.436 216 H HN 0.560 nan 8.280 nan 0.000 0.480 217 Y N 1.669 122.058 120.300 0.149 0.000 2.356 217 Y HA 0.210 4.760 4.550 0.000 0.000 0.334 217 Y C 0.321 176.268 175.900 0.078 0.000 0.958 217 Y CA -0.265 57.889 58.100 0.089 0.000 1.196 217 Y CB 0.850 39.350 38.460 0.067 0.000 1.137 217 Y HN 0.573 nan 8.280 nan 0.000 0.485 218 c N 1.411 120.137 118.600 0.209 0.000 2.464 218 c HA 0.808 5.378 4.570 0.000 0.000 0.398 218 c C 0.649 174.820 174.090 0.134 0.000 1.451 218 c CA -1.177 55.233 56.329 0.136 0.000 1.986 218 c CB 0.627 43.189 42.510 0.088 0.000 2.004 218 c HN 0.899 nan 8.230 nan 0.000 0.530 219 A N 2.549 125.432 122.820 0.105 0.000 2.524 219 A HA 0.419 4.739 4.320 0.000 0.000 0.250 219 A C -1.971 175.679 177.584 0.110 0.000 1.078 219 A CA -0.225 51.878 52.037 0.110 0.000 0.761 219 A CB -0.589 18.476 19.000 0.108 0.000 1.012 219 A HN 0.750 nan 8.150 nan 0.000 0.500 220 P HA 0.488 nan 4.420 nan 0.000 0.291 220 P C 0.423 177.832 177.300 0.181 0.000 1.378 220 P CA 0.854 63.993 63.100 0.064 0.000 0.853 220 P CB 0.816 32.462 31.700 -0.090 0.000 1.002 221 A N 4.271 127.193 122.820 0.169 0.000 5.695 221 A HA -0.180 4.140 4.320 0.000 0.000 0.297 221 A C 1.166 178.890 177.584 0.234 0.000 1.947 221 A CA 0.957 53.116 52.037 0.203 0.000 0.717 221 A CB -2.206 16.936 19.000 0.237 0.000 1.252 221 A HN 0.659 nan 8.150 nan 0.000 0.378 222 G N -1.544 107.376 108.800 0.201 0.000 3.263 222 G HA2 0.455 4.415 3.960 0.000 0.000 0.246 222 G HA3 0.455 4.415 3.960 0.000 0.000 0.246 222 G C -0.215 174.585 174.900 -0.167 0.000 0.982 222 G CA 0.649 45.757 45.100 0.013 0.000 1.897 222 G HN 0.653 nan 8.290 nan 0.000 0.624 223 F N -0.644 119.316 119.950 0.017 0.000 2.650 223 F HA 0.768 5.295 4.527 0.000 0.000 0.320 223 F C 0.149 175.961 175.800 0.020 0.000 1.091 223 F CA -1.021 56.989 58.000 0.017 0.000 0.962 223 F CB 2.189 41.201 39.000 0.019 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.282 124.233 122.820 0.219 0.000 2.486 224 A HA 0.780 5.100 4.320 0.000 0.000 0.300 224 A C -1.286 176.371 177.584 0.121 0.000 1.048 224 A CA -0.580 51.534 52.037 0.128 0.000 0.696 224 A CB 0.999 20.041 19.000 0.070 0.000 1.278 224 A HN 0.639 nan 8.150 nan 0.000 0.405 225 I N 1.780 122.406 120.570 0.094 0.000 2.395 225 I HA 0.232 4.402 4.170 0.000 0.000 0.289 225 I C -0.911 175.241 176.117 0.058 0.000 1.023 225 I CA -0.406 60.941 61.300 0.080 0.000 1.350 225 I CB 1.198 39.246 38.000 0.079 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.619 128.875 121.223 0.054 0.000 2.324 226 L HA 0.307 4.647 4.340 0.000 0.000 0.274 226 L C 0.092 176.978 176.870 0.028 0.000 1.012 226 L CA -0.159 54.701 54.840 0.033 0.000 0.859 226 L CB 0.985 43.062 42.059 0.031 0.000 1.224 226 L HN 0.439 nan 8.230 nan 0.000 0.429 227 K N 2.777 123.185 120.400 0.013 0.000 2.297 227 K HA 0.221 4.541 4.320 0.000 0.000 0.286 227 K C -0.456 176.130 176.600 -0.023 0.000 1.053 227 K CA -0.404 55.886 56.287 0.004 0.000 0.940 227 K CB 0.803 33.296 32.500 -0.012 0.000 1.019 227 K HN 0.625 nan 8.250 nan 0.000 0.475 228 c N 5.047 123.635 118.600 -0.020 0.000 2.415 228 c HA 0.270 4.840 4.570 0.000 0.000 0.369 228 c C 0.644 174.688 174.090 -0.077 0.000 1.279 228 c CA -0.546 55.711 56.329 -0.119 0.000 1.886 228 c CB -1.147 41.199 42.510 -0.272 0.000 2.468 228 c HN 0.996 nan 8.230 nan 0.000 0.553 229 N N 2.820 121.462 118.700 -0.096 0.000 2.336 229 N HA 0.029 4.769 4.740 0.000 0.000 0.189 229 N C 0.083 175.564 175.510 -0.049 0.000 1.113 229 N CA -0.035 52.980 53.050 -0.057 0.000 0.858 229 N CB -0.141 38.316 38.487 -0.050 0.000 0.970 229 N HN 0.692 nan 8.380 nan 0.000 0.471 230 N N 2.520 121.168 118.700 -0.086 0.000 2.418 230 N HA -0.088 4.652 4.740 0.000 0.000 0.277 230 N C 0.997 176.529 175.510 0.036 0.000 1.317 230 N CA 0.231 53.254 53.050 -0.046 0.000 0.922 230 N CB 0.528 38.950 38.487 -0.107 0.000 1.194 230 N HN 0.344 nan 8.380 nan 0.000 0.485 231 K N 1.446 121.863 120.400 0.027 0.000 2.189 231 K HA -0.154 4.166 4.320 0.000 0.000 0.207 231 K C 0.107 176.749 176.600 0.069 0.000 1.046 231 K CA 1.528 57.839 56.287 0.040 0.000 0.928 231 K CB -0.189 32.326 32.500 0.025 0.000 0.720 231 K HN 0.353 nan 8.250 nan 0.000 0.458 232 T N 1.114 115.723 114.554 0.092 0.000 3.483 232 T HA 0.179 4.529 4.350 0.000 0.000 0.258 232 T C -0.946 173.870 174.700 0.194 0.000 1.013 232 T CA -0.743 61.425 62.100 0.113 0.000 1.078 232 T CB -0.238 68.680 68.868 0.084 0.000 1.111 232 T HN 0.142 nan 8.240 nan 0.000 0.538 233 F N 3.778 123.738 119.950 0.016 0.000 2.538 233 F HA 0.360 4.887 4.527 0.000 0.000 0.371 233 F C 0.452 176.273 175.800 0.035 0.000 1.087 233 F CA -1.449 56.563 58.000 0.020 0.000 1.250 233 F CB 0.228 39.235 39.000 0.012 0.000 1.110 233 F HN 0.195 nan 8.300 nan 0.000 0.570 234 N N 4.706 123.386 118.700 -0.033 0.000 2.898 234 N HA 0.437 5.177 4.740 0.000 0.000 0.245 234 N C 0.450 175.754 175.510 -0.344 0.000 1.185 234 N CA 0.550 53.510 53.050 -0.149 0.000 0.879 234 N CB 0.366 38.872 38.487 0.032 0.000 1.157 234 N HN 0.955 nan 8.380 nan 0.000 0.503 235 G N 1.619 110.086 108.800 -0.555 0.000 2.602 235 G HA2 -0.338 3.622 3.960 0.000 0.000 0.310 235 G HA3 -0.338 3.622 3.960 0.000 0.000 0.310 235 G C -0.096 174.503 174.900 -0.502 0.000 1.183 235 G CA 0.634 45.464 45.100 -0.450 0.000 0.979 235 G HN 0.579 nan 8.290 nan 0.000 0.545 236 T N 1.688 116.129 114.554 -0.187 0.000 2.910 236 T HA 0.653 5.003 4.350 0.000 0.000 0.293 236 T C 0.619 175.361 174.700 0.071 0.000 1.015 236 T CA 1.308 63.384 62.100 -0.039 0.000 1.094 236 T CB 1.088 69.958 68.868 0.004 0.000 0.968 236 T HN 2.404 nan 8.240 nan 0.000 0.521 237 G N 2.353 111.261 108.800 0.181 0.000 2.339 237 G HA2 0.285 4.245 3.960 0.000 0.000 0.381 237 G HA3 0.285 4.245 3.960 0.000 0.000 0.381 237 G C -3.157 171.896 174.900 0.256 0.000 1.400 237 G CA -1.208 44.028 45.100 0.227 0.000 1.002 237 G HN 0.633 nan 8.290 nan 0.000 0.633 238 P HA 0.387 nan 4.420 nan 0.000 0.274 238 P C 0.435 177.712 177.300 -0.039 0.000 1.470 238 P CA -0.168 62.964 63.100 0.053 0.000 1.001 238 P CB 0.523 32.242 31.700 0.032 0.000 1.332 239 c N 4.550 123.042 118.600 -0.181 0.000 2.633 239 c HA 0.089 4.659 4.570 0.000 0.000 0.415 239 c C 2.188 176.129 174.090 -0.248 0.000 1.393 239 c CA 0.655 56.699 56.329 -0.475 0.000 1.700 239 c CB -0.895 41.154 42.510 -0.768 0.000 2.541 239 c HN 0.781 nan 8.230 nan 0.000 0.603 240 T N 3.163 117.593 114.554 -0.207 0.000 2.671 240 T HA -0.056 4.294 4.350 0.000 0.000 0.250 240 T C 0.871 175.497 174.700 -0.123 0.000 1.068 240 T CA 0.595 62.621 62.100 -0.123 0.000 1.177 240 T CB -0.567 68.250 68.868 -0.086 0.000 0.876 240 T HN 0.738 nan 8.240 nan 0.000 0.405 241 N N 2.098 120.722 118.700 -0.128 0.000 2.416 241 N HA 0.314 5.054 4.740 0.000 0.000 0.265 241 N C -1.113 174.320 175.510 -0.128 0.000 1.195 241 N CA -0.051 52.938 53.050 -0.103 0.000 0.943 241 N CB 0.655 39.093 38.487 -0.082 0.000 1.115 241 N HN 0.417 nan 8.380 nan 0.000 0.481 242 V N 2.184 122.039 119.914 -0.097 0.000 3.120 242 V HA 0.777 4.897 4.120 0.000 0.000 0.303 242 V C -1.408 174.654 176.094 -0.053 0.000 1.238 242 V CA -0.447 61.799 62.300 -0.090 0.000 1.008 242 V CB 2.119 33.879 31.823 -0.105 0.000 1.064 242 V HN 0.844 nan 8.190 nan 0.000 0.434 243 S N 2.183 117.860 115.700 -0.038 0.000 2.547 243 S HA 0.604 5.074 4.470 0.000 0.000 0.270 243 S C -0.679 173.916 174.600 -0.009 0.000 1.150 243 S CA -0.659 57.528 58.200 -0.022 0.000 0.850 243 S CB 1.642 64.829 63.200 -0.022 0.000 1.118 243 S HN 0.924 nan 8.310 nan 0.000 0.461 244 T N 1.992 116.545 114.554 -0.002 0.000 2.919 244 T HA 0.576 4.926 4.350 0.000 0.000 0.302 244 T C 0.207 174.914 174.700 0.011 0.000 1.031 244 T CA -0.179 61.927 62.100 0.010 0.000 1.127 244 T CB 0.508 69.383 68.868 0.012 0.000 0.952 244 T HN 1.296 nan 8.240 nan 0.000 0.540 245 V N 1.641 121.568 119.914 0.021 0.000 3.078 245 V HA 0.554 4.674 4.120 0.000 0.000 0.311 245 V C 0.623 176.736 176.094 0.030 0.000 1.138 245 V CA -1.013 61.299 62.300 0.019 0.000 1.007 245 V CB 2.038 33.872 31.823 0.018 0.000 1.045 245 V HN 0.610 nan 8.190 nan 0.000 0.432 246 Q N 0.805 120.618 119.800 0.022 0.000 2.137 246 Q HA 0.261 4.601 4.340 0.000 0.000 0.198 246 Q C 0.302 176.327 176.000 0.040 0.000 0.960 246 Q CA 1.609 57.429 55.803 0.029 0.000 0.847 246 Q CB 0.069 28.815 28.738 0.014 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.511 117.107 118.600 0.029 0.000 3.086 247 c HA 0.423 4.993 4.570 0.000 0.000 0.311 247 c C 1.425 175.554 174.090 0.067 0.000 1.260 247 c CA -0.410 55.949 56.329 0.050 0.000 1.426 247 c CB 1.156 43.663 42.510 -0.006 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.131 114.510 114.554 0.145 0.000 2.472 248 T HA -0.010 4.340 4.350 0.000 0.000 0.249 248 T C 0.454 175.315 174.700 0.268 0.000 1.205 248 T CA 2.207 64.435 62.100 0.214 0.000 1.268 248 T CB -0.394 68.678 68.868 0.340 0.000 0.872 248 T HN 1.096 nan 8.240 nan 0.000 0.393 249 H N -0.881 118.239 119.070 0.084 0.000 2.849 249 H HA 0.423 4.979 4.556 0.000 0.000 0.271 249 H C -0.191 175.300 175.328 0.272 0.000 1.461 249 H CA -0.849 55.246 56.048 0.079 0.000 1.146 249 H CB 0.788 30.591 29.762 0.068 0.000 1.834 249 H HN 0.621 nan 8.280 nan 0.000 0.555 250 G N 1.437 110.324 108.800 0.146 0.000 2.605 250 G HA2 0.454 4.414 3.960 0.000 0.000 0.301 250 G HA3 0.454 4.414 3.960 0.000 0.000 0.301 250 G C -0.011 174.731 174.900 -0.264 0.000 0.881 250 G CA -0.468 44.681 45.100 0.083 0.000 1.553 250 G HN 0.452 nan 8.290 nan 0.000 0.483 251 I N 1.945 122.342 120.570 -0.287 0.000 2.312 251 I HA 0.251 4.421 4.170 0.000 0.000 0.291 251 I C 0.750 176.778 176.117 -0.148 0.000 1.031 251 I CA -0.484 60.663 61.300 -0.255 0.000 1.293 251 I CB 1.170 39.099 38.000 -0.120 0.000 1.403 251 I HN 0.184 nan 8.210 nan 0.000 0.484 252 R N 7.918 128.351 120.500 -0.112 0.000 2.205 252 R HA 0.277 4.617 4.340 0.000 0.000 0.342 252 R C -2.154 174.123 176.300 -0.038 0.000 1.058 252 R CA -1.556 54.492 56.100 -0.087 0.000 0.904 252 R CB 0.826 31.077 30.300 -0.081 0.000 1.089 252 R HN 0.391 nan 8.270 nan 0.000 0.471 253 P HA 0.046 nan 4.420 nan 0.000 0.263 253 P C -0.625 176.709 177.300 0.057 0.000 1.601 253 P CA -0.040 63.083 63.100 0.038 0.000 1.161 253 P CB 0.549 32.289 31.700 0.067 0.000 1.730 254 V N 4.849 124.794 119.914 0.051 0.000 2.370 254 V HA 0.165 4.285 4.120 0.000 0.000 0.279 254 V C 0.627 176.779 176.094 0.097 0.000 1.029 254 V CA -0.744 61.597 62.300 0.068 0.000 0.870 254 V CB 2.011 33.853 31.823 0.032 0.000 0.984 254 V HN 0.198 nan 8.190 nan 0.000 0.451 255 V N 5.692 125.686 119.914 0.135 0.000 2.432 255 V HA 0.756 4.876 4.120 0.000 0.000 0.275 255 V C 0.202 176.368 176.094 0.119 0.000 1.043 255 V CA 0.242 62.613 62.300 0.120 0.000 0.925 255 V CB 1.250 33.147 31.823 0.123 0.000 0.985 255 V HN 1.160 nan 8.190 nan 0.000 0.466 256 S N 2.617 118.384 115.700 0.111 0.000 2.645 256 S HA 0.581 5.051 4.470 0.000 0.000 0.268 256 S C -0.648 174.028 174.600 0.127 0.000 1.110 256 S CA -0.554 57.722 58.200 0.127 0.000 0.823 256 S CB 1.801 65.109 63.200 0.179 0.000 1.091 256 S HN 0.875 nan 8.310 nan 0.000 0.466 257 T N -1.353 113.291 114.554 0.149 0.000 2.950 257 T HA 0.627 4.977 4.350 0.000 0.000 0.288 257 T C 0.828 175.676 174.700 0.247 0.000 1.035 257 T CA -0.025 62.166 62.100 0.151 0.000 1.028 257 T CB 1.284 70.204 68.868 0.086 0.000 1.109 257 T HN 1.638 nan 8.240 nan 0.000 0.514 258 Q N -0.450 119.427 119.800 0.129 0.000 2.069 258 Q HA -0.264 4.076 4.340 0.000 0.000 0.180 258 Q C -0.520 175.547 176.000 0.112 0.000 0.651 258 Q CA 1.586 57.437 55.803 0.080 0.000 1.519 258 Q CB -1.972 26.772 28.738 0.009 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.862 122.163 121.223 0.131 0.000 2.491 259 L HA 0.541 4.881 4.340 0.000 0.000 0.267 259 L C -0.518 176.389 176.870 0.061 0.000 0.971 259 L CA -0.821 54.034 54.840 0.025 0.000 0.857 259 L CB 1.625 43.492 42.059 -0.322 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.688 125.943 121.223 0.052 0.000 2.367 260 L HA 0.480 4.820 4.340 0.000 0.000 0.275 260 L C -0.329 176.552 176.870 0.019 0.000 1.129 260 L CA -0.011 54.858 54.840 0.048 0.000 0.839 260 L CB 0.782 42.867 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.778 124.009 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 0.000 0.000 0.261 261 L C 0.246 177.104 176.870 -0.019 0.000 1.021 261 L CA -1.120 53.707 54.840 -0.021 0.000 0.823 261 L CB 1.412 43.438 42.059 -0.055 0.000 1.366 261 L HN 0.478 nan 8.230 nan 0.000 0.423 262 N N 0.289 118.970 118.700 -0.033 0.000 2.710 262 N HA -0.166 4.574 4.740 0.000 0.000 0.249 262 N C -0.161 175.338 175.510 -0.019 0.000 1.059 262 N CA 1.122 54.152 53.050 -0.033 0.000 0.720 262 N CB -0.774 37.684 38.487 -0.049 0.000 0.983 262 N HN 0.970 nan 8.380 nan 0.000 0.544 263 G N -1.931 106.868 108.800 -0.001 0.000 3.209 263 G HA2 0.582 4.542 3.960 0.000 0.000 0.236 263 G HA3 0.582 4.542 3.960 0.000 0.000 0.236 263 G C -0.800 174.122 174.900 0.037 0.000 1.329 263 G CA -0.124 44.986 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.789 114.953 115.700 0.070 0.000 2.523 264 S HA 0.502 4.972 4.470 0.000 0.000 0.275 264 S C 0.195 174.833 174.600 0.063 0.000 1.281 264 S CA -0.596 57.661 58.200 0.094 0.000 1.050 264 S CB -0.231 63.074 63.200 0.176 0.000 0.937 264 S HN 0.365 nan 8.310 nan 0.000 0.492 265 L N 3.289 124.541 121.223 0.049 0.000 2.400 265 L HA 0.683 5.023 4.340 0.000 0.000 0.264 265 L C 0.614 177.503 176.870 0.032 0.000 1.061 265 L CA -1.057 53.802 54.840 0.031 0.000 0.799 265 L CB 0.888 42.958 42.059 0.020 0.000 1.240 265 L HN 0.722 nan 8.230 nan 0.000 0.461 266 A N 0.101 122.934 122.820 0.022 0.000 2.331 266 A HA 0.268 4.588 4.320 0.000 0.000 0.283 266 A C 0.729 178.326 177.584 0.021 0.000 1.142 266 A CA -0.440 51.612 52.037 0.024 0.000 0.812 266 A CB 0.276 19.289 19.000 0.020 0.000 1.074 266 A HN 0.888 nan 8.150 nan 0.000 0.497 267 E N 1.150 121.365 120.200 0.024 0.000 2.442 267 E HA -0.019 4.331 4.350 0.000 0.000 0.195 267 E C 0.450 177.060 176.600 0.018 0.000 1.030 267 E CA 0.473 56.884 56.400 0.020 0.000 0.869 267 E CB 0.282 29.994 29.700 0.020 0.000 0.857 267 E HN 0.683 nan 8.360 nan 0.000 0.505 268 E N 0.943 121.157 120.200 0.023 0.000 2.184 268 E HA 0.217 4.567 4.350 0.000 0.000 0.194 268 E C 0.221 176.834 176.600 0.022 0.000 0.978 268 E CA 0.515 56.929 56.400 0.024 0.000 0.998 268 E CB 0.529 30.248 29.700 0.032 0.000 1.240 268 E HN 0.154 nan 8.360 nan 0.000 0.492 269 E N -0.248 119.970 120.200 0.030 0.000 2.431 269 E HA 0.379 4.729 4.350 0.000 0.000 0.268 269 E C -0.963 175.646 176.600 0.014 0.000 0.953 269 E CA -0.757 55.658 56.400 0.025 0.000 0.810 269 E CB 2.429 32.164 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.805 121.711 119.914 -0.012 0.000 2.529 270 V HA 0.099 4.219 4.120 0.000 0.000 0.292 270 V C -0.275 175.821 176.094 0.003 0.000 1.028 270 V CA -0.024 62.259 62.300 -0.029 0.000 1.074 270 V CB 0.375 32.148 31.823 -0.085 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.703 126.628 119.914 0.019 0.000 2.495 271 V HA 0.562 4.682 4.120 0.000 0.000 0.298 271 V C -0.033 176.092 176.094 0.052 0.000 1.031 271 V CA -0.534 61.794 62.300 0.047 0.000 0.871 271 V CB 1.712 33.566 31.823 0.052 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.200 122.824 120.570 0.090 0.000 2.750 272 I HA 0.855 5.025 4.170 0.000 0.000 0.308 272 I C -0.436 175.805 176.117 0.206 0.000 1.016 272 I CA -0.951 60.431 61.300 0.137 0.000 1.098 272 I CB 2.143 40.255 38.000 0.186 0.000 1.279 272 I HN 0.523 nan 8.210 nan 0.000 0.454 273 R N 1.932 122.520 120.500 0.146 0.000 2.604 273 R HA 0.648 4.988 4.340 0.000 0.000 0.270 273 R C -1.428 174.724 176.300 -0.246 0.000 1.052 273 R CA -0.591 55.539 56.100 0.050 0.000 0.902 273 R CB 2.276 32.564 30.300 -0.020 0.000 1.233 273 R HN 0.870 nan 8.270 nan 0.000 0.455 274 S N 0.644 115.993 115.700 -0.584 0.000 2.547 274 S HA 0.239 4.709 4.470 0.000 0.000 0.270 274 S C 0.423 174.706 174.600 -0.528 0.000 1.150 274 S CA -0.710 57.060 58.200 -0.717 0.000 0.850 274 S CB 1.864 64.320 63.200 -1.240 0.000 1.118 274 S HN 0.239 nan 8.310 nan 0.000 0.461 275 V N 2.261 121.984 119.914 -0.318 0.000 2.358 275 V HA 0.154 4.274 4.120 0.000 0.000 0.246 275 V C 0.869 176.873 176.094 -0.150 0.000 1.047 275 V CA 1.424 63.618 62.300 -0.177 0.000 1.035 275 V CB -0.629 31.125 31.823 -0.115 0.000 0.658 275 V HN 0.782 nan 8.190 nan 0.000 0.452 276 N N -1.158 117.422 118.700 -0.201 0.000 2.599 276 N HA 0.244 4.984 4.740 0.000 0.000 0.283 276 N C -0.240 175.212 175.510 -0.097 0.000 1.160 276 N CA -0.425 52.579 53.050 -0.078 0.000 0.869 276 N CB 1.210 39.679 38.487 -0.031 0.000 1.448 276 N HN 0.073 nan 8.380 nan 0.000 0.535 277 F N 0.721 120.672 119.950 0.001 0.000 2.546 277 F HA -0.020 4.507 4.527 0.000 0.000 0.298 277 F C 2.132 177.934 175.800 0.004 0.000 1.120 277 F CA 0.848 58.850 58.000 0.003 0.000 1.456 277 F CB 0.234 39.238 39.000 0.007 0.000 1.088 277 F HN 0.369 nan 8.300 nan 0.000 0.572 278 T N -2.073 112.576 114.554 0.159 0.000 2.894 278 T HA -0.112 4.238 4.350 0.000 0.000 0.258 278 T C 0.603 175.335 174.700 0.054 0.000 1.043 278 T CA 0.559 62.716 62.100 0.096 0.000 1.141 278 T CB -0.253 68.660 68.868 0.075 0.000 0.873 278 T HN -0.025 nan 8.240 nan 0.000 0.449 279 D N 2.684 123.103 120.400 0.031 0.000 2.342 279 D HA 0.044 4.684 4.640 0.000 0.000 0.260 279 D C 1.041 177.344 176.300 0.005 0.000 1.278 279 D CA -0.404 53.603 54.000 0.011 0.000 0.910 279 D CB 0.249 41.047 40.800 -0.004 0.000 1.079 279 D HN 0.173 nan 8.370 nan 0.000 0.496 280 N N 3.638 122.346 118.700 0.013 0.000 2.430 280 N HA -0.214 4.526 4.740 0.000 0.000 0.186 280 N C 1.393 176.902 175.510 -0.001 0.000 1.032 280 N CA 1.278 54.335 53.050 0.011 0.000 0.893 280 N CB -0.423 38.074 38.487 0.016 0.000 0.957 280 N HN 0.313 nan 8.380 nan 0.000 0.442 281 A N -0.148 122.668 122.820 -0.007 0.000 2.119 281 A HA -0.012 4.308 4.320 0.000 0.000 0.217 281 A C 0.762 178.331 177.584 -0.025 0.000 1.153 281 A CA 0.373 52.403 52.037 -0.012 0.000 0.692 281 A CB -0.249 18.745 19.000 -0.010 0.000 0.799 281 A HN 0.295 nan 8.150 nan 0.000 0.458 282 K N 1.287 121.663 120.400 -0.039 0.000 2.234 282 K HA 0.335 4.655 4.320 0.000 0.000 0.282 282 K C -0.479 176.073 176.600 -0.079 0.000 1.039 282 K CA -0.283 55.965 56.287 -0.065 0.000 0.928 282 K CB 0.884 33.330 32.500 -0.091 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.107 117.617 114.554 -0.074 0.000 2.946 283 T HA 0.074 4.424 4.350 0.000 0.000 0.311 283 T C 0.478 175.112 174.700 -0.110 0.000 1.063 283 T CA 0.234 62.292 62.100 -0.069 0.000 1.139 283 T CB 0.140 68.976 68.868 -0.053 0.000 0.994 283 T HN 0.341 nan 8.240 nan 0.000 0.547 284 I N 3.592 124.115 120.570 -0.079 0.000 2.410 284 I HA 0.400 4.570 4.170 0.000 0.000 0.286 284 I C -0.012 176.085 176.117 -0.032 0.000 1.009 284 I CA -0.675 60.572 61.300 -0.089 0.000 1.111 284 I CB 1.288 39.281 38.000 -0.012 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.385 126.931 120.570 -0.038 0.000 2.499 285 I HA 0.425 4.595 4.170 0.000 0.000 0.296 285 I C -0.396 175.734 176.117 0.022 0.000 0.992 285 I CA -0.884 60.413 61.300 -0.006 0.000 1.297 285 I CB 1.785 39.775 38.000 -0.017 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.188 125.119 119.914 0.028 0.000 2.531 286 V HA 0.285 4.405 4.120 0.000 0.000 0.301 286 V C -0.331 175.773 176.094 0.017 0.000 1.034 286 V CA -0.633 61.683 62.300 0.027 0.000 0.865 286 V CB 1.600 33.437 31.823 0.023 0.000 0.995 286 V HN 0.736 nan 8.190 nan 0.000 0.424 287 Q N 4.243 124.051 119.800 0.014 0.000 2.314 287 Q HA 0.604 4.944 4.340 0.000 0.000 0.259 287 Q C -1.153 174.844 176.000 -0.006 0.000 0.951 287 Q CA -0.503 55.307 55.803 0.012 0.000 0.909 287 Q CB 1.420 30.170 28.738 0.021 0.000 1.236 287 Q HN 0.699 nan 8.270 nan 0.000 0.444 288 L N 3.329 124.544 121.223 -0.014 0.000 2.439 288 L HA 0.182 4.522 4.340 0.000 0.000 0.261 288 L C 1.153 178.006 176.870 -0.029 0.000 1.153 288 L CA -0.569 54.248 54.840 -0.039 0.000 0.808 288 L CB 0.642 42.672 42.059 -0.049 0.000 1.126 288 L HN 0.780 nan 8.230 nan 0.000 0.460 289 N N 0.097 118.770 118.700 -0.046 0.000 2.148 289 N HA -0.023 4.717 4.740 0.000 0.000 0.186 289 N C 0.062 175.557 175.510 -0.025 0.000 1.031 289 N CA 0.900 53.931 53.050 -0.032 0.000 0.848 289 N CB 0.325 38.785 38.487 -0.045 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.188 114.344 114.554 -0.037 0.000 2.887 290 T HA 0.408 4.758 4.350 0.000 0.000 0.288 290 T C -0.210 174.477 174.700 -0.022 0.000 1.021 290 T CA -0.661 61.424 62.100 -0.026 0.000 1.000 290 T CB 2.217 71.068 68.868 -0.028 0.000 1.034 290 T HN -0.128 nan 8.240 nan 0.000 0.467 291 S N 1.314 117.009 115.700 -0.008 0.000 2.585 291 S HA 0.502 4.972 4.470 0.000 0.000 0.273 291 S C 0.042 174.648 174.600 0.011 0.000 1.339 291 S CA -0.681 57.519 58.200 0.000 0.000 1.028 291 S CB 0.447 63.647 63.200 -0.001 0.000 0.906 291 S HN 0.496 nan 8.310 nan 0.000 0.528 292 V N 1.948 121.881 119.914 0.031 0.000 3.001 292 V HA 0.497 4.617 4.120 0.000 0.000 0.314 292 V C -0.396 175.712 176.094 0.024 0.000 1.099 292 V CA -0.943 61.396 62.300 0.065 0.000 0.989 292 V CB 2.053 33.994 31.823 0.196 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.944 122.149 120.200 0.008 0.000 2.207 293 E HA 0.687 5.037 4.350 0.000 0.000 0.270 293 E C -1.038 175.522 176.600 -0.066 0.000 0.927 293 E CA -0.597 55.784 56.400 -0.032 0.000 0.799 293 E CB 3.009 32.695 29.700 -0.024 0.000 1.172 293 E HN 0.646 nan 8.360 nan 0.000 0.404 294 I N 2.588 123.098 120.570 -0.100 0.000 2.517 294 I HA 0.297 4.467 4.170 0.000 0.000 0.280 294 I C -1.718 174.335 176.117 -0.108 0.000 1.061 294 I CA -0.725 60.497 61.300 -0.131 0.000 1.091 294 I CB 0.692 38.564 38.000 -0.214 0.000 1.205 294 I HN 0.413 nan 8.210 nan 0.000 0.459 295 N N 6.745 125.411 118.700 -0.056 0.000 2.426 295 N HA 0.555 5.295 4.740 0.000 0.000 0.275 295 N C -1.264 174.257 175.510 0.018 0.000 1.019 295 N CA -0.253 52.782 53.050 -0.025 0.000 0.941 295 N CB 1.500 39.989 38.487 0.003 0.000 1.123 295 N HN 0.438 nan 8.380 nan 0.000 0.486 296 c N 0.328 118.931 118.600 0.005 0.000 2.994 296 c HA 0.855 5.425 4.570 0.000 0.000 0.304 296 c C -0.153 173.971 174.090 0.057 0.000 1.273 296 c CA -0.734 55.632 56.329 0.062 0.000 1.537 296 c CB 1.595 44.116 42.510 0.018 0.000 2.001 296 c HN 0.850 nan 8.230 nan 0.000 0.471 297 T N -1.642 112.992 114.554 0.133 0.000 2.883 297 T HA 0.541 4.891 4.350 0.000 0.000 0.301 297 T C 0.902 175.784 174.700 0.304 0.000 1.158 297 T CA 0.134 62.316 62.100 0.137 0.000 1.007 297 T CB 1.443 70.313 68.868 0.002 0.000 1.186 297 T HN 0.925 nan 8.240 nan 0.000 0.499 298 G N 0.173 109.132 108.800 0.264 0.000 2.470 298 G HA2 0.262 4.222 3.960 0.000 0.000 0.220 298 G HA3 0.262 4.222 3.960 0.000 0.000 0.220 298 G C 0.802 175.647 174.900 -0.093 0.000 1.121 298 G CA 0.443 45.596 45.100 0.090 0.000 0.766 298 G HN 1.194 nan 8.290 nan 0.000 0.553 330 H N -1.898 117.266 119.070 0.156 0.000 2.946 330 H HA 0.822 5.378 4.556 0.000 0.000 0.365 330 H C -1.227 174.206 175.328 0.175 0.000 1.197 330 H CA -1.418 54.717 56.048 0.145 0.000 1.131 330 H CB 1.395 31.208 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.255 121.045 118.600 0.316 0.000 2.446 331 c HA 0.515 5.085 4.570 0.000 0.000 0.329 331 c C -0.658 173.495 174.090 0.104 0.000 1.166 331 c CA -0.796 55.653 56.329 0.201 0.000 1.341 331 c CB -0.254 42.363 42.510 0.179 0.000 1.970 331 c HN 1.027 nan 8.230 nan 0.000 0.452 332 N N 2.878 121.616 118.700 0.065 0.000 2.321 332 N HA 0.782 5.522 4.740 0.000 0.000 0.299 332 N C -0.989 174.494 175.510 -0.046 0.000 1.048 332 N CA -0.635 52.411 53.050 -0.007 0.000 0.836 332 N CB 1.414 39.892 38.487 -0.015 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.766 121.283 120.570 -0.087 0.000 2.582 333 I HA 0.463 4.633 4.170 0.000 0.000 0.292 333 I C -0.915 175.168 176.117 -0.057 0.000 1.066 333 I CA -0.755 60.484 61.300 -0.101 0.000 1.053 333 I CB 2.113 39.981 38.000 -0.220 0.000 1.241 333 I HN 0.605 nan 8.210 nan 0.000 0.421 334 S N 6.658 122.351 115.700 -0.012 0.000 2.575 334 S HA 0.009 4.479 4.470 0.000 0.000 0.295 334 S C 1.150 175.780 174.600 0.050 0.000 1.267 334 S CA -0.095 58.116 58.200 0.018 0.000 1.074 334 S CB 0.652 63.870 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.908 123.432 120.500 0.039 0.000 2.081 335 R HA -0.146 4.194 4.340 0.000 0.000 0.235 335 R C 2.146 178.506 176.300 0.100 0.000 1.131 335 R CA 1.554 57.692 56.100 0.063 0.000 0.960 335 R CB -0.509 29.812 30.300 0.036 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.177 124.042 122.820 0.075 0.000 1.872 336 A HA -0.099 4.221 4.320 0.000 0.000 0.214 336 A C 2.012 179.643 177.584 0.077 0.000 1.187 336 A CA 1.337 53.417 52.037 0.072 0.000 0.614 336 A CB -0.342 18.687 19.000 0.048 0.000 0.826 336 A HN 0.318 nan 8.150 nan 0.000 0.442 337 K N -1.902 118.543 120.400 0.075 0.000 2.044 337 K HA -0.242 4.078 4.320 0.000 0.000 0.210 337 K C 1.800 178.449 176.600 0.082 0.000 1.049 337 K CA 1.883 58.210 56.287 0.066 0.000 0.927 337 K CB -0.269 32.274 32.500 0.073 0.000 0.713 337 K HN 0.684 nan 8.250 nan 0.000 0.443 338 W N 1.665 122.933 121.300 -0.053 0.000 2.476 338 W HA -0.002 4.658 4.660 0.000 0.000 0.281 338 W C 1.834 178.321 176.519 -0.053 0.000 1.230 338 W CA 0.790 58.085 57.345 -0.083 0.000 1.287 338 W CB -0.133 29.253 29.460 -0.123 0.000 1.108 338 W HN 0.126 nan 8.180 nan 0.000 0.567 339 N N 0.226 119.022 118.700 0.161 0.000 2.309 339 N HA -0.210 4.530 4.740 0.000 0.000 0.182 339 N C 1.631 177.182 175.510 0.068 0.000 1.018 339 N CA 1.006 54.175 53.050 0.198 0.000 0.876 339 N CB -0.527 38.114 38.487 0.256 0.000 0.972 339 N HN 0.287 nan 8.380 nan 0.000 0.434 340 N N 0.604 119.287 118.700 -0.027 0.000 2.106 340 N HA -0.135 4.605 4.740 0.000 0.000 0.188 340 N C 1.657 177.015 175.510 -0.254 0.000 1.029 340 N CA 1.909 54.903 53.050 -0.092 0.000 0.848 340 N CB -0.176 38.279 38.487 -0.054 0.000 1.007 340 N HN 0.315 nan 8.380 nan 0.000 0.423 341 T N -0.483 113.857 114.554 -0.356 0.000 2.881 341 T HA -0.055 4.295 4.350 0.000 0.000 0.270 341 T C 2.261 176.596 174.700 -0.610 0.000 1.068 341 T CA 0.656 62.475 62.100 -0.469 0.000 1.131 341 T CB -0.403 68.114 68.868 -0.585 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.200 121.982 121.223 -0.735 0.000 2.027 342 L HA -0.025 4.315 4.340 0.000 0.000 0.206 342 L C 2.916 179.213 176.870 -0.955 0.000 1.074 342 L CA 1.940 56.286 54.840 -0.824 0.000 0.745 342 L CB -0.429 41.281 42.059 -0.583 0.000 0.898 342 L HN 0.443 nan 8.230 nan 0.000 0.433 343 K N -0.491 119.231 120.400 -1.131 0.000 2.283 343 K HA -0.161 4.159 4.320 0.000 0.000 0.202 343 K C 1.843 178.137 176.600 -0.510 0.000 1.048 343 K CA 1.027 56.707 56.287 -1.011 0.000 0.948 343 K CB -0.155 32.010 32.500 -0.559 0.000 0.742 343 K HN 0.365 nan 8.250 nan 0.000 0.458 344 Q N 0.958 120.511 119.800 -0.412 0.000 2.020 344 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 344 Q C 2.214 178.036 176.000 -0.298 0.000 0.974 344 Q CA 1.510 57.137 55.803 -0.294 0.000 0.829 344 Q CB -0.161 28.431 28.738 -0.242 0.000 0.894 344 Q HN 0.357 nan 8.270 nan 0.000 0.433 345 I N 0.871 121.263 120.570 -0.296 0.000 2.361 345 I HA -0.250 3.920 4.170 0.000 0.000 0.251 345 I C 2.327 178.339 176.117 -0.176 0.000 1.133 345 I CA 0.860 62.045 61.300 -0.192 0.000 1.413 345 I CB -0.373 37.548 38.000 -0.132 0.000 1.073 345 I HN 0.150 nan 8.210 nan 0.000 0.424 346 A N -0.129 122.528 122.820 -0.272 0.000 2.015 346 A HA -0.104 4.216 4.320 0.000 0.000 0.219 346 A C 2.118 179.533 177.584 -0.282 0.000 1.163 346 A CA 1.239 53.081 52.037 -0.325 0.000 0.646 346 A CB -0.463 18.200 19.000 -0.562 0.000 0.806 346 A HN 0.351 nan 8.150 nan 0.000 0.448 347 S N -0.030 115.480 115.700 -0.317 0.000 2.942 347 S HA 0.113 4.583 4.470 0.000 0.000 0.244 347 S C 0.774 175.002 174.600 -0.620 0.000 1.011 347 S CA 0.873 58.853 58.200 -0.367 0.000 1.102 347 S CB -0.456 62.539 63.200 -0.341 0.000 0.812 347 S HN 0.823 nan 8.310 nan 0.000 0.486 348 K N -0.887 119.243 120.400 -0.451 0.000 2.430 348 K HA 0.132 4.452 4.320 0.000 0.000 0.158 348 K C -0.318 176.165 176.600 -0.195 0.000 1.655 348 K CA -0.287 55.726 56.287 -0.455 0.000 1.051 348 K CB -0.702 31.421 32.500 -0.629 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.315 123.451 121.223 -0.145 0.000 2.499 349 L HA 0.141 4.481 4.340 0.000 0.000 0.281 349 L C 1.942 178.791 176.870 -0.035 0.000 1.234 349 L CA -0.191 54.610 54.840 -0.065 0.000 0.839 349 L CB 0.250 42.256 42.059 -0.088 0.000 1.104 349 L HN 0.281 nan 8.230 nan 0.000 0.500 350 R N 1.471 121.993 120.500 0.038 0.000 2.586 350 R HA -0.387 3.953 4.340 0.000 0.000 0.190 350 R C 1.730 178.026 176.300 -0.007 0.000 0.775 350 R CA 2.775 58.917 56.100 0.072 0.000 0.624 350 R CB -0.921 29.437 30.300 0.097 0.000 0.780 350 R HN 0.845 nan 8.270 nan 0.000 0.363 351 E N 0.065 120.256 120.200 -0.015 0.000 2.253 351 E HA -0.218 4.132 4.350 0.000 0.000 0.202 351 E C -0.278 176.293 176.600 -0.048 0.000 1.014 351 E CA 1.447 57.837 56.400 -0.016 0.000 0.823 351 E CB 0.088 29.785 29.700 -0.006 0.000 0.736 351 E HN 0.359 nan 8.360 nan 0.000 0.478 352 Q N -2.129 117.615 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 0.000 0.000 0.282 352 Q C -0.592 175.429 176.000 0.035 0.000 1.163 352 Q CA 0.818 56.527 55.803 -0.156 0.000 0.581 352 Q CB -2.160 26.439 28.738 -0.232 0.000 0.911 352 Q HN 0.513 nan 8.270 nan 0.000 0.335 353 F N -1.407 118.461 119.950 -0.137 0.000 3.084 353 F HA -0.247 4.280 4.527 0.000 0.000 0.286 353 F C 0.980 176.739 175.800 -0.068 0.000 0.855 353 F CA 1.514 59.459 58.000 -0.091 0.000 1.091 353 F CB -0.878 38.067 39.000 -0.090 0.000 1.177 353 F HN 0.558 nan 8.300 nan 0.000 0.542 354 G N 1.692 110.559 108.800 0.113 0.000 2.257 354 G HA2 -0.126 3.834 3.960 0.000 0.000 0.235 354 G HA3 -0.126 3.834 3.960 0.000 0.000 0.235 354 G C 1.014 175.979 174.900 0.109 0.000 1.225 354 G CA 0.186 45.334 45.100 0.079 0.000 0.878 354 G HN 0.714 nan 8.290 nan 0.000 0.505 355 N N 1.109 119.862 118.700 0.089 0.000 2.137 355 N HA -0.139 4.601 4.740 0.000 0.000 0.190 355 N C 0.592 176.147 175.510 0.074 0.000 1.017 355 N CA 1.183 54.283 53.050 0.084 0.000 0.859 355 N CB 0.013 38.529 38.487 0.049 0.000 1.002 355 N HN 0.481 nan 8.380 nan 0.000 0.428 356 N N -0.924 117.813 118.700 0.062 0.000 4.851 356 N HA 0.067 4.807 4.740 0.000 0.000 0.190 356 N C -2.025 173.529 175.510 0.073 0.000 1.101 356 N CA -0.287 52.805 53.050 0.070 0.000 0.958 356 N CB 1.111 39.642 38.487 0.074 0.000 1.570 356 N HN 0.236 nan 8.380 nan 0.000 0.601 357 K N -1.485 118.977 120.400 0.103 0.000 3.073 357 K HA 0.345 4.665 4.320 0.000 0.000 0.300 357 K C -1.540 175.152 176.600 0.153 0.000 1.082 357 K CA -0.755 55.602 56.287 0.117 0.000 0.803 357 K CB -0.098 32.436 32.500 0.058 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.459 116.086 114.554 0.121 0.000 2.761 358 T HA 0.409 4.759 4.350 0.000 0.000 0.296 358 T C -0.289 174.323 174.700 -0.148 0.000 0.934 358 T CA -0.306 61.760 62.100 -0.057 0.000 1.091 358 T CB -0.038 68.789 68.868 -0.068 0.000 0.896 358 T HN 0.306 nan 8.240 nan 0.000 0.515 359 I N 4.225 124.665 120.570 -0.217 0.000 2.339 359 I HA 0.411 4.581 4.170 0.000 0.000 0.290 359 I C -0.164 175.787 176.117 -0.277 0.000 0.994 359 I CA -0.383 60.769 61.300 -0.247 0.000 1.191 359 I CB 0.935 38.762 38.000 -0.287 0.000 1.343 359 I HN 0.569 nan 8.210 nan 0.000 0.458 360 I N 6.191 126.592 120.570 -0.282 0.000 2.433 360 I HA 0.369 4.539 4.170 0.000 0.000 0.292 360 I C -1.058 174.957 176.117 -0.169 0.000 1.001 360 I CA -0.620 60.571 61.300 -0.181 0.000 1.119 360 I CB 1.397 39.343 38.000 -0.091 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.729 125.798 119.950 0.197 0.000 2.361 361 F HA 0.510 5.037 4.527 0.000 0.000 0.364 361 F C 0.372 176.300 175.800 0.213 0.000 1.117 361 F CA -0.606 57.545 58.000 0.251 0.000 1.071 361 F CB 0.992 40.220 39.000 0.379 0.000 1.188 361 F HN 0.295 nan 8.300 nan 0.000 0.464 362 K N 1.272 121.889 120.400 0.362 0.000 2.312 362 K HA 0.495 4.815 4.320 0.000 0.000 0.236 362 K C -0.404 176.357 176.600 0.269 0.000 1.079 362 K CA -1.066 55.370 56.287 0.249 0.000 0.900 362 K CB 1.899 34.486 32.500 0.146 0.000 1.297 362 K HN 0.444 nan 8.250 nan 0.000 0.498 363 Q N 0.234 120.150 119.800 0.193 0.000 2.385 363 Q HA 0.225 4.565 4.340 0.000 0.000 0.262 363 Q C -0.633 175.413 176.000 0.076 0.000 1.050 363 Q CA -0.432 55.465 55.803 0.157 0.000 0.903 363 Q CB 2.007 30.859 28.738 0.191 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.205 115.519 115.700 0.041 0.000 2.573 364 S HA -0.044 4.426 4.470 0.000 0.000 0.297 364 S C 0.973 175.595 174.600 0.037 0.000 1.280 364 S CA 0.185 58.399 58.200 0.023 0.000 1.061 364 S CB 0.323 63.536 63.200 0.022 0.000 0.812 364 S HN 0.590 nan 8.310 nan 0.000 0.500 365 S N 3.049 118.765 115.700 0.027 0.000 2.387 365 S HA 0.322 4.792 4.470 0.000 0.000 0.226 365 S C 0.958 175.574 174.600 0.026 0.000 1.026 365 S CA 0.561 58.777 58.200 0.028 0.000 0.972 365 S CB -0.305 62.908 63.200 0.021 0.000 0.814 365 S HN 1.157 nan 8.310 nan 0.000 0.477 366 G N -1.400 107.414 108.800 0.025 0.000 2.341 366 G HA2 0.513 4.473 3.960 0.000 0.000 0.293 366 G HA3 0.513 4.473 3.960 0.000 0.000 0.293 366 G C -0.481 174.433 174.900 0.023 0.000 1.298 366 G CA -0.053 45.062 45.100 0.025 0.000 0.868 366 G HN 1.002 nan 8.290 nan 0.000 0.540 367 G N -0.883 107.930 108.800 0.022 0.000 2.384 367 G HA2 0.420 4.380 3.960 0.000 0.000 0.668 367 G HA3 0.420 4.380 3.960 0.000 0.000 0.668 367 G C -0.687 174.231 174.900 0.030 0.000 1.280 367 G CA 0.260 45.373 45.100 0.021 0.000 0.992 367 G HN 1.248 nan 8.290 nan 0.000 0.512 368 D N 1.057 121.476 120.400 0.031 0.000 2.515 368 D HA 0.257 4.897 4.640 0.000 0.000 0.230 368 D C -0.970 175.379 176.300 0.082 0.000 1.181 368 D CA 0.177 54.204 54.000 0.044 0.000 0.875 368 D CB 0.637 41.464 40.800 0.045 0.000 1.213 368 D HN 0.141 nan 8.370 nan 0.000 0.478 369 P HA -0.120 nan 4.420 nan 0.000 0.216 369 P C 0.724 178.223 177.300 0.333 0.000 1.153 369 P CA 1.160 64.383 63.100 0.205 0.000 0.848 369 P CB 0.230 31.990 31.700 0.100 0.000 0.787 370 E N -1.068 119.319 120.200 0.312 0.000 2.204 370 E HA -0.132 4.218 4.350 0.000 0.000 0.195 370 E C 1.752 178.386 176.600 0.057 0.000 0.990 370 E CA 0.882 57.349 56.400 0.112 0.000 0.821 370 E CB -0.729 29.020 29.700 0.082 0.000 0.750 370 E HN 0.216 nan 8.360 nan 0.000 0.477 371 I N -0.415 120.201 120.570 0.076 0.000 2.494 371 I HA -0.080 4.090 4.170 0.000 0.000 0.250 371 I C 1.903 178.052 176.117 0.054 0.000 1.112 371 I CA 0.589 61.920 61.300 0.051 0.000 1.438 371 I CB -0.655 37.368 38.000 0.038 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.719 120.678 119.914 0.075 0.000 2.970 372 V HA -0.064 4.056 4.120 0.000 0.000 0.260 372 V C 1.047 177.205 176.094 0.108 0.000 1.100 372 V CA 1.330 63.677 62.300 0.078 0.000 1.122 372 V CB -1.104 30.766 31.823 0.079 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.389 111.244 114.554 0.132 0.000 2.906 373 T HA 0.419 4.769 4.350 0.000 0.000 0.295 373 T C -0.474 174.323 174.700 0.162 0.000 1.075 373 T CA -0.608 61.592 62.100 0.166 0.000 1.005 373 T CB 1.640 70.632 68.868 0.206 0.000 1.136 373 T HN 0.207 nan 8.240 nan 0.000 0.498 374 H N 1.627 120.782 119.070 0.143 0.000 3.356 374 H HA 0.450 5.006 4.556 0.000 0.000 0.260 374 H C -0.262 175.208 175.328 0.237 0.000 1.570 374 H CA -0.168 55.990 56.048 0.182 0.000 1.547 374 H CB -0.926 28.956 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.220 120.813 115.700 -0.179 0.000 2.562 375 S HA 0.518 4.988 4.470 0.000 0.000 0.275 375 S C -0.760 173.690 174.600 -0.250 0.000 1.281 375 S CA -0.330 57.590 58.200 -0.466 0.000 1.045 375 S CB 0.329 63.101 63.200 -0.713 0.000 0.962 375 S HN 0.609 nan 8.310 nan 0.000 0.503 376 F N -0.680 119.056 119.950 -0.358 0.000 2.773 376 F HA 0.501 5.028 4.527 0.000 0.000 0.314 376 F C -1.102 174.576 175.800 -0.204 0.000 1.160 376 F CA -1.212 56.631 58.000 -0.261 0.000 0.920 376 F CB 1.104 39.887 39.000 -0.361 0.000 1.323 376 F HN 0.412 nan 8.300 nan 0.000 0.457 377 N N 1.491 120.146 118.700 -0.075 0.000 2.527 377 N HA 0.286 5.026 4.740 0.000 0.000 0.236 377 N C -1.618 173.862 175.510 -0.051 0.000 0.999 377 N CA -0.096 52.772 53.050 -0.303 0.000 0.935 377 N CB 1.310 39.542 38.487 -0.425 0.000 1.132 377 N HN 0.883 nan 8.380 nan 0.000 0.511 378 C N 3.056 122.297 119.300 -0.098 0.000 2.273 378 C HA 0.579 5.039 4.460 0.000 0.000 0.328 378 C C 1.541 176.527 174.990 -0.006 0.000 1.275 378 C CA 0.445 59.397 59.018 -0.111 0.000 1.704 378 C CB -1.042 26.326 27.740 -0.620 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.335 113.132 108.800 -0.004 0.000 2.321 379 G HA2 0.134 4.094 3.960 0.000 0.000 0.287 379 G HA3 0.134 4.094 3.960 0.000 0.000 0.287 379 G C 1.272 176.201 174.900 0.048 0.000 1.018 379 G CA 1.279 46.396 45.100 0.028 0.000 0.855 379 G HN 2.706 nan 8.290 nan 0.000 0.507 380 G N -1.711 107.106 108.800 0.029 0.000 2.336 380 G HA2 -0.251 3.709 3.960 0.000 0.000 0.233 380 G HA3 -0.251 3.709 3.960 0.000 0.000 0.233 380 G C 0.343 175.201 174.900 -0.071 0.000 1.053 380 G CA 0.787 45.895 45.100 0.014 0.000 0.625 380 G HN 0.941 nan 8.290 nan 0.000 0.511 381 E N 0.073 120.278 120.200 0.009 0.000 2.349 381 E HA 0.567 4.917 4.350 0.000 0.000 0.262 381 E C -0.620 175.951 176.600 -0.049 0.000 1.088 381 E CA -0.484 55.949 56.400 0.056 0.000 0.899 381 E CB 0.495 30.287 29.700 0.153 0.000 1.044 381 E HN 0.210 nan 8.360 nan 0.000 0.420 382 F N 1.477 121.468 119.950 0.069 0.000 2.361 382 F HA 0.257 4.784 4.527 0.000 0.000 0.364 382 F C -0.035 175.753 175.800 -0.020 0.000 1.120 382 F CA -0.508 57.510 58.000 0.030 0.000 1.102 382 F CB 0.364 39.414 39.000 0.082 0.000 1.183 382 F HN 0.210 nan 8.300 nan 0.000 0.476 383 F N 2.807 122.478 119.950 -0.465 0.000 2.399 383 F HA 0.380 4.907 4.527 0.000 0.000 0.334 383 F C -0.600 174.874 175.800 -0.543 0.000 1.097 383 F CA -1.099 56.566 58.000 -0.558 0.000 1.076 383 F CB 0.827 39.118 39.000 -1.182 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.732 121.971 120.300 -0.102 0.000 2.646 384 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 384 Y C -0.401 175.538 175.900 0.065 0.000 1.004 384 Y CA -0.953 57.135 58.100 -0.020 0.000 1.301 384 Y CB 1.173 39.617 38.460 -0.026 0.000 1.093 384 Y HN 0.450 nan 8.280 nan 0.000 0.530 385 C N 3.588 123.023 119.300 0.225 0.000 2.394 385 C HA 0.223 4.683 4.460 0.000 0.000 0.362 385 C C 0.651 175.785 174.990 0.240 0.000 1.268 385 C CA -0.788 58.403 59.018 0.288 0.000 1.828 385 C CB -0.927 27.080 27.740 0.445 0.000 2.442 385 C HN 0.757 nan 8.230 nan 0.000 0.549 386 N N 2.239 121.050 118.700 0.185 0.000 2.431 386 N HA 0.012 4.752 4.740 0.000 0.000 0.265 386 N C 0.744 176.334 175.510 0.134 0.000 1.184 386 N CA 0.281 53.421 53.050 0.149 0.000 0.943 386 N CB 0.796 39.351 38.487 0.113 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.193 116.989 115.700 0.160 0.000 2.575 387 S HA 0.053 4.523 4.470 0.000 0.000 0.237 387 S C 1.122 175.815 174.600 0.154 0.000 0.975 387 S CA -0.405 57.879 58.200 0.141 0.000 0.960 387 S CB -0.265 63.092 63.200 0.262 0.000 0.822 387 S HN 0.472 nan 8.310 nan 0.000 0.472 388 T N 2.942 117.577 114.554 0.135 0.000 2.760 388 T HA -0.198 4.152 4.350 0.000 0.000 0.269 388 T C 1.618 176.370 174.700 0.086 0.000 1.047 388 T CA 1.842 64.024 62.100 0.136 0.000 1.139 388 T CB -0.360 68.566 68.868 0.097 0.000 0.855 388 T HN 0.610 nan 8.240 nan 0.000 0.471 389 Q N -0.165 119.640 119.800 0.008 0.000 2.436 389 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 389 Q C 1.983 177.891 176.000 -0.154 0.000 0.965 389 Q CA 0.559 56.334 55.803 -0.048 0.000 0.910 389 Q CB -0.100 28.601 28.738 -0.062 0.000 0.980 389 Q HN 0.503 nan 8.270 nan 0.000 0.491 390 L N -1.325 119.695 121.223 -0.339 0.000 2.357 390 L HA 0.109 4.449 4.340 0.000 0.000 0.211 390 L C 0.090 176.588 176.870 -0.620 0.000 1.075 390 L CA 0.237 54.586 54.840 -0.818 0.000 0.830 390 L CB 0.427 41.502 42.059 -1.640 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.198 120.215 119.950 0.112 0.000 2.389 391 F HA 0.340 4.867 4.527 0.000 0.000 0.327 391 F C -0.135 175.788 175.800 0.204 0.000 1.204 391 F CA -0.656 57.458 58.000 0.191 0.000 1.209 391 F CB 0.186 39.282 39.000 0.160 0.000 1.460 391 F HN -0.102 nan 8.300 nan 0.000 0.537 392 N N 1.508 120.392 118.700 0.307 0.000 2.976 392 N HA 0.371 5.111 4.740 0.000 0.000 0.220 392 N C -1.344 174.268 175.510 0.170 0.000 1.428 392 N CA -0.020 53.161 53.050 0.220 0.000 0.748 392 N CB 0.711 39.282 38.487 0.140 0.000 1.484 392 N HN 0.317 nan 8.380 nan 0.000 0.578 393 S N -0.262 115.565 115.700 0.211 0.000 2.636 393 S HA 0.703 5.173 4.470 0.000 0.000 0.268 393 S C -1.243 173.323 174.600 -0.057 0.000 1.159 393 S CA -0.775 57.445 58.200 0.034 0.000 0.815 393 S CB 1.851 65.087 63.200 0.060 0.000 1.130 393 S HN 0.089 nan 8.310 nan 0.000 0.471 394 T N 1.029 115.338 114.554 -0.409 0.000 2.912 394 T HA 0.747 5.097 4.350 0.000 0.000 0.299 394 T C -1.623 172.629 174.700 -0.747 0.000 1.052 394 T CA -0.440 61.404 62.100 -0.426 0.000 0.996 394 T CB 0.804 69.475 68.868 -0.329 0.000 1.070 394 T HN 0.710 nan 8.240 nan 0.000 0.465 395 W N 0.705 121.751 121.300 -0.423 0.000 3.018 395 W HA 0.804 5.464 4.660 0.000 0.000 0.382 395 W C -1.377 174.710 176.519 -0.720 0.000 1.161 395 W CA -0.951 56.171 57.345 -0.371 0.000 1.144 395 W CB 0.805 30.172 29.460 -0.155 0.000 1.499 395 W HN 0.558 nan 8.180 nan 0.000 0.596 396 F N 0.000 120.087 119.950 0.228 0.000 2.286 396 F HA 0.000 4.527 4.527 0.000 0.000 0.279 396 F CA 0.000 58.058 58.000 0.097 0.000 1.383 396 F CB 0.000 39.040 39.000 0.067 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574