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 3dnn_1_E 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 1.773 117.465 115.700 -0.014 0.000 2.481 199 S HA 0.469 4.939 4.470 0.000 0.000 0.282 199 S C 0.713 175.303 174.600 -0.017 0.000 1.243 199 S CA -0.730 57.462 58.200 -0.014 0.000 1.078 199 S CB 0.402 63.594 63.200 -0.013 0.000 0.916 199 S HN 0.906 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 -0.488 175.596 176.094 -0.017 0.000 1.040 200 V CA -1.052 61.236 62.300 -0.019 0.000 0.913 200 V CB 0.979 32.790 31.823 -0.019 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.458 124.017 120.570 -0.019 0.000 2.478 201 I HA 0.384 4.554 4.170 0.000 0.000 0.287 201 I C -0.293 175.814 176.117 -0.017 0.000 1.042 201 I CA -0.298 60.993 61.300 -0.016 0.000 1.067 201 I CB 2.523 40.514 38.000 -0.015 0.000 1.233 201 I HN 0.689 nan 8.210 nan 0.000 0.431 202 T N 5.767 120.313 114.554 -0.014 0.000 3.016 202 T HA 0.343 4.693 4.350 0.000 0.000 0.335 202 T C -0.130 174.564 174.700 -0.010 0.000 1.176 202 T CA -0.481 61.611 62.100 -0.013 0.000 0.987 202 T CB 0.244 69.105 68.868 -0.012 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.233 121.028 119.800 -0.010 0.000 2.193 203 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 203 Q C 0.188 176.186 176.000 -0.004 0.000 0.959 203 Q CA -0.992 54.807 55.803 -0.006 0.000 0.904 203 Q CB 1.082 29.817 28.738 -0.005 0.000 1.238 203 Q HN 0.660 nan 8.270 nan 0.000 0.469 204 A N 1.020 123.840 122.820 -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 -0.400 51.638 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 4.879 124.181 119.300 0.002 0.000 2.421 205 C HA 0.234 4.694 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 -0.258 58.764 59.018 0.006 0.000 1.416 205 C CB -1.179 26.562 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 -1.160 176.159 177.300 0.032 0.000 1.334 206 P CA -0.647 62.467 63.100 0.022 0.000 0.942 206 P CB 1.098 32.811 31.700 0.021 0.000 1.162 207 K N 1.576 121.994 120.400 0.030 0.000 2.111 207 K HA 0.299 4.619 4.320 0.000 0.000 0.249 207 K C 0.103 176.726 176.600 0.039 0.000 1.157 207 K CA -0.354 55.955 56.287 0.036 0.000 1.048 207 K CB -0.263 32.255 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 0.430 4.550 4.120 0.000 0.000 0.319 208 V C -0.426 175.709 176.094 0.069 0.000 1.096 208 V CA -0.657 61.676 62.300 0.055 0.000 1.029 208 V CB 1.985 33.846 31.823 0.063 0.000 1.137 208 V HN 0.707 nan 8.190 nan 0.000 0.453 209 S N 2.801 118.545 115.700 0.074 0.000 2.530 209 S HA 0.517 4.987 4.470 0.000 0.000 0.322 209 S C -0.880 173.796 174.600 0.126 0.000 1.085 209 S CA -0.373 57.873 58.200 0.077 0.000 1.096 209 S CB 1.004 64.226 63.200 0.036 0.000 0.988 209 S HN 0.601 nan 8.310 nan 0.000 0.466 210 F N 3.734 123.665 119.950 -0.032 0.000 2.424 210 F HA 0.427 4.954 4.527 -0.000 0.000 0.356 210 F C 0.286 176.062 175.800 -0.041 0.000 1.110 210 F CA -1.042 56.936 58.000 -0.036 0.000 1.161 210 F CB 0.548 39.516 39.000 -0.054 0.000 1.115 210 F HN 0.797 nan 8.300 nan 0.000 0.507 211 E N 7.550 127.418 120.200 -0.554 0.000 2.248 211 E HA 0.555 4.905 4.350 0.000 0.000 0.267 211 E C -3.012 173.184 176.600 -0.675 0.000 0.877 211 E CA -2.321 53.779 56.400 -0.501 0.000 0.759 211 E CB 1.612 31.168 29.700 -0.239 0.000 1.182 211 E HN 0.363 nan 8.360 nan 0.000 0.418 212 P HA 0.266 nan 4.420 nan 0.000 0.287 212 P C -0.741 176.409 177.300 -0.250 0.000 1.294 212 P CA -0.429 62.434 63.100 -0.394 0.000 0.776 212 P CB 0.681 32.212 31.700 -0.280 0.000 0.889 213 I N 6.151 126.591 120.570 -0.216 0.000 2.321 213 I HA 0.251 4.421 4.170 0.000 0.000 0.291 213 I C -2.161 173.839 176.117 -0.196 0.000 0.998 213 I CA -2.941 58.250 61.300 -0.181 0.000 1.227 213 I CB 1.373 39.281 38.000 -0.154 0.000 1.368 213 I HN 0.123 nan 8.210 nan 0.000 0.466 214 P HA 0.097 nan 4.420 nan 0.000 0.260 214 P C -0.393 176.671 177.300 -0.392 0.000 1.185 214 P CA 0.205 63.140 63.100 -0.276 0.000 0.763 214 P CB 0.080 31.610 31.700 -0.284 0.000 0.776 215 I N 0.826 121.197 120.570 -0.331 0.000 2.336 215 I HA 0.423 4.593 4.170 0.000 0.000 0.292 215 I C -0.213 175.683 176.117 -0.370 0.000 0.991 215 I CA -0.707 60.366 61.300 -0.379 0.000 1.227 215 I CB 0.945 38.757 38.000 -0.313 0.000 1.366 215 I HN 0.240 nan 8.210 nan 0.000 0.466 216 H N 5.512 124.417 119.070 -0.274 0.000 2.489 216 H HA 0.399 4.955 4.556 0.000 0.000 0.322 216 H C -1.383 173.768 175.328 -0.295 0.000 1.091 216 H CA -0.431 55.507 56.048 -0.184 0.000 1.291 216 H CB 1.233 30.937 29.762 -0.098 0.000 1.436 216 H HN 0.559 nan 8.280 nan 0.000 0.480 217 Y N 1.668 122.058 120.300 0.149 0.000 2.356 217 Y HA 0.210 4.760 4.550 0.000 0.000 0.334 217 Y C 0.322 176.269 175.900 0.078 0.000 0.958 217 Y CA -0.265 57.889 58.100 0.089 0.000 1.196 217 Y CB 0.847 39.347 38.460 0.067 0.000 1.137 217 Y HN 0.573 nan 8.280 nan 0.000 0.485 218 c N 1.409 120.134 118.600 0.209 0.000 2.464 218 c HA 0.809 5.379 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 -1.176 55.234 56.329 0.136 0.000 1.986 218 c CB 0.625 43.188 42.510 0.088 0.000 2.004 218 c HN 0.899 nan 8.230 nan 0.000 0.530 219 A N 2.544 125.427 122.820 0.105 0.000 2.524 219 A HA 0.420 4.740 4.320 0.000 0.000 0.250 219 A C -1.977 175.673 177.584 0.110 0.000 1.078 219 A CA -0.223 51.880 52.037 0.110 0.000 0.761 219 A CB -0.590 18.475 19.000 0.108 0.000 1.012 219 A HN 0.750 nan 8.150 nan 0.000 0.500 220 P HA 0.489 nan 4.420 nan 0.000 0.291 220 P C 0.420 177.828 177.300 0.181 0.000 1.378 220 P CA 0.855 63.993 63.100 0.064 0.000 0.853 220 P CB 0.820 32.466 31.700 -0.091 0.000 1.002 221 A N 4.265 127.186 122.820 0.169 0.000 5.695 221 A HA -0.179 4.141 4.320 0.000 0.000 0.297 221 A C 1.165 178.890 177.584 0.234 0.000 1.947 221 A CA 0.954 53.113 52.037 0.204 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 -1.543 107.378 108.800 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 -0.214 174.586 174.900 -0.166 0.000 0.982 222 G CA 0.650 45.758 45.100 0.013 0.000 1.897 222 G HN 0.653 nan 8.290 nan 0.000 0.624 223 F N -0.642 119.318 119.950 0.017 0.000 2.650 223 F HA 0.768 5.295 4.527 0.000 0.000 0.320 223 F C 0.152 175.964 175.800 0.020 0.000 1.091 223 F CA -1.020 56.990 58.000 0.017 0.000 0.962 223 F CB 2.191 41.203 39.000 0.019 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.281 124.233 122.820 0.219 0.000 2.449 224 A HA 0.780 5.100 4.320 0.000 0.000 0.302 224 A C -1.289 176.368 177.584 0.121 0.000 1.048 224 A CA -0.580 51.534 52.037 0.129 0.000 0.708 224 A CB 1.002 20.044 19.000 0.070 0.000 1.274 224 A HN 0.639 nan 8.150 nan 0.000 0.410 225 I N 1.779 122.405 120.570 0.094 0.000 2.395 225 I HA 0.233 4.403 4.170 0.000 0.000 0.289 225 I C -0.916 175.236 176.117 0.058 0.000 1.023 225 I CA -0.413 60.935 61.300 0.080 0.000 1.350 225 I CB 1.209 39.257 38.000 0.079 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.618 128.873 121.223 0.054 0.000 2.324 226 L HA 0.307 4.647 4.340 0.000 0.000 0.274 226 L C 0.093 176.979 176.870 0.028 0.000 1.012 226 L CA -0.159 54.701 54.840 0.033 0.000 0.859 226 L CB 0.983 43.060 42.059 0.031 0.000 1.224 226 L HN 0.439 nan 8.230 nan 0.000 0.429 227 K N 2.776 123.184 120.400 0.013 0.000 2.297 227 K HA 0.221 4.541 4.320 0.000 0.000 0.286 227 K C -0.456 176.131 176.600 -0.023 0.000 1.053 227 K CA -0.405 55.885 56.287 0.004 0.000 0.940 227 K CB 0.804 33.297 32.500 -0.012 0.000 1.019 227 K HN 0.624 nan 8.250 nan 0.000 0.475 228 c N 5.050 123.638 118.600 -0.020 0.000 2.415 228 c HA 0.269 4.839 4.570 0.000 0.000 0.369 228 c C 0.643 174.686 174.090 -0.077 0.000 1.279 228 c CA -0.546 55.712 56.329 -0.119 0.000 1.886 228 c CB -1.151 41.196 42.510 -0.271 0.000 2.468 228 c HN 0.995 nan 8.230 nan 0.000 0.553 229 N N 2.820 121.463 118.700 -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 -0.142 38.315 38.487 -0.050 0.000 0.970 229 N HN 0.692 nan 8.380 nan 0.000 0.471 230 N N 2.521 121.169 118.700 -0.086 0.000 2.418 230 N HA -0.089 4.651 4.740 0.000 0.000 0.277 230 N C 0.998 176.530 175.510 0.036 0.000 1.317 230 N CA 0.232 53.254 53.050 -0.046 0.000 0.922 230 N CB 0.527 38.950 38.487 -0.107 0.000 1.194 230 N HN 0.345 nan 8.380 nan 0.000 0.485 231 K N 1.446 121.862 120.400 0.027 0.000 2.189 231 K HA -0.154 4.166 4.320 0.000 0.000 0.207 231 K C 0.109 176.750 176.600 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 1.118 115.727 114.554 0.092 0.000 3.483 232 T HA 0.179 4.529 4.350 0.000 0.000 0.258 232 T C -0.945 173.871 174.700 0.194 0.000 1.013 232 T CA -0.743 61.425 62.100 0.113 0.000 1.078 232 T CB -0.239 68.679 68.868 0.084 0.000 1.111 232 T HN 0.143 nan 8.240 nan 0.000 0.538 233 F N 3.776 123.735 119.950 0.016 0.000 2.538 233 F HA 0.361 4.888 4.527 -0.000 0.000 0.371 233 F C 0.451 176.272 175.800 0.035 0.000 1.087 233 F CA -1.452 56.560 58.000 0.020 0.000 1.250 233 F CB 0.230 39.237 39.000 0.012 0.000 1.110 233 F HN 0.195 nan 8.300 nan 0.000 0.570 234 N N 4.705 123.385 118.700 -0.034 0.000 2.898 234 N HA 0.437 5.177 4.740 0.000 0.000 0.245 234 N C 0.451 175.755 175.510 -0.344 0.000 1.185 234 N CA 0.548 53.508 53.050 -0.150 0.000 0.879 234 N CB 0.369 38.876 38.487 0.032 0.000 1.157 234 N HN 0.955 nan 8.380 nan 0.000 0.503 235 G N 1.626 110.093 108.800 -0.555 0.000 2.602 235 G HA2 -0.339 3.621 3.960 0.000 0.000 0.310 235 G HA3 -0.339 3.621 3.960 0.000 0.000 0.310 235 G C -0.094 174.505 174.900 -0.500 0.000 1.183 235 G CA 0.640 45.470 45.100 -0.449 0.000 0.979 235 G HN 0.579 nan 8.290 nan 0.000 0.545 236 T N 1.688 116.130 114.554 -0.187 0.000 2.910 236 T HA 0.653 5.003 4.350 0.000 0.000 0.293 236 T C 0.617 175.360 174.700 0.071 0.000 1.015 236 T CA 1.305 63.382 62.100 -0.039 0.000 1.094 236 T CB 1.089 69.960 68.868 0.004 0.000 0.968 236 T HN 2.403 nan 8.240 nan 0.000 0.521 237 G N 2.354 111.262 108.800 0.181 0.000 2.339 237 G HA2 0.286 4.246 3.960 0.000 0.000 0.381 237 G HA3 0.286 4.246 3.960 0.000 0.000 0.381 237 G C -3.157 171.896 174.900 0.255 0.000 1.400 237 G CA -1.207 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 0.386 nan 4.420 nan 0.000 0.274 238 P C 0.434 177.711 177.300 -0.039 0.000 1.470 238 P CA -0.167 62.965 63.100 0.053 0.000 1.001 238 P CB 0.521 32.240 31.700 0.032 0.000 1.332 239 c N 4.553 123.044 118.600 -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 0.654 56.698 56.329 -0.474 0.000 1.700 239 c CB -0.900 41.150 42.510 -0.767 0.000 2.541 239 c HN 0.781 nan 8.230 nan 0.000 0.603 240 T N 3.167 117.596 114.554 -0.207 0.000 2.671 240 T HA -0.057 4.293 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 0.598 62.624 62.100 -0.123 0.000 1.177 240 T CB -0.566 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 2.098 120.721 118.700 -0.128 0.000 2.416 241 N HA 0.314 5.054 4.740 0.000 0.000 0.265 241 N C -1.112 174.321 175.510 -0.128 0.000 1.195 241 N CA -0.052 52.936 53.050 -0.103 0.000 0.943 241 N CB 0.653 39.091 38.487 -0.082 0.000 1.115 241 N HN 0.417 nan 8.380 nan 0.000 0.481 242 V N 2.184 122.040 119.914 -0.097 0.000 3.120 242 V HA 0.777 4.897 4.120 0.000 0.000 0.303 242 V C -1.409 174.653 176.094 -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 33.878 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 2.550 243 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 1.145 243 S CA -0.659 57.528 58.200 -0.022 0.000 0.852 243 S CB 1.643 64.830 63.200 -0.021 0.000 1.119 243 S HN 0.923 nan 8.310 nan 0.000 0.465 244 T N 1.994 116.547 114.554 -0.002 0.000 2.919 244 T HA 0.575 4.925 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 61.928 62.100 0.010 0.000 1.127 244 T CB 0.506 69.382 68.868 0.012 0.000 0.952 244 T HN 1.295 nan 8.240 nan 0.000 0.540 245 V N 1.646 121.572 119.914 0.021 0.000 3.078 245 V HA 0.554 4.674 4.120 0.000 0.000 0.311 245 V C 0.625 176.738 176.094 0.030 0.000 1.138 245 V CA -1.012 61.300 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 0.611 nan 8.190 nan 0.000 0.432 246 Q N 0.811 120.624 119.800 0.022 0.000 2.137 246 Q HA 0.260 4.600 4.340 0.000 0.000 0.198 246 Q C 0.304 176.329 176.000 0.041 0.000 0.960 246 Q CA 1.615 57.435 55.803 0.029 0.000 0.847 246 Q CB 0.068 28.814 28.738 0.014 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.515 117.103 118.600 0.029 0.000 3.086 247 c HA 0.423 4.993 4.570 0.000 0.000 0.311 247 c C 1.425 175.555 174.090 0.067 0.000 1.260 247 c CA -0.409 55.950 56.329 0.050 0.000 1.426 247 c CB 1.155 43.661 42.510 -0.006 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.130 114.511 114.554 0.145 0.000 2.472 248 T HA -0.011 4.339 4.350 0.000 0.000 0.249 248 T C 0.453 175.313 174.700 0.268 0.000 1.205 248 T CA 2.209 64.437 62.100 0.214 0.000 1.268 248 T CB -0.395 68.677 68.868 0.340 0.000 0.872 248 T HN 1.097 nan 8.240 nan 0.000 0.393 249 H N -0.888 118.233 119.070 0.084 0.000 2.849 249 H HA 0.422 4.978 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 -0.852 55.244 56.048 0.079 0.000 1.146 249 H CB 0.787 30.590 29.762 0.068 0.000 1.834 249 H HN 0.622 nan 8.280 nan 0.000 0.555 250 G N 1.438 110.325 108.800 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 -0.008 174.734 174.900 -0.265 0.000 0.881 250 G CA -0.468 44.681 45.100 0.082 0.000 1.553 250 G HN 0.452 nan 8.290 nan 0.000 0.483 251 I N 1.941 122.339 120.570 -0.287 0.000 2.312 251 I HA 0.251 4.421 4.170 0.000 0.000 0.291 251 I C 0.752 176.780 176.117 -0.148 0.000 1.031 251 I CA -0.483 60.664 61.300 -0.255 0.000 1.293 251 I CB 1.169 39.097 38.000 -0.120 0.000 1.403 251 I HN 0.183 nan 8.210 nan 0.000 0.484 252 R N 7.916 128.349 120.500 -0.112 0.000 2.205 252 R HA 0.277 4.617 4.340 0.000 0.000 0.342 252 R C -2.155 174.122 176.300 -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 31.078 30.300 -0.081 0.000 1.089 252 R HN 0.392 nan 8.270 nan 0.000 0.471 253 P HA 0.047 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 -0.041 63.082 63.100 0.038 0.000 1.161 253 P CB 0.551 32.292 31.700 0.067 0.000 1.730 254 V N 4.852 124.797 119.914 0.051 0.000 2.370 254 V HA 0.165 4.285 4.120 0.000 0.000 0.279 254 V C 0.626 176.779 176.094 0.097 0.000 1.029 254 V CA -0.743 61.598 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 0.199 nan 8.190 nan 0.000 0.451 255 V N 5.691 125.686 119.914 0.135 0.000 2.432 255 V HA 0.756 4.876 4.120 0.000 0.000 0.275 255 V C 0.202 176.367 176.094 0.119 0.000 1.043 255 V CA 0.241 62.613 62.300 0.119 0.000 0.925 255 V CB 1.252 33.149 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 0.110 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 57.721 58.200 0.126 0.000 0.823 256 S CB 1.802 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 -1.354 113.289 114.554 0.149 0.000 2.950 257 T HA 0.628 4.978 4.350 0.000 0.000 0.288 257 T C 0.826 175.674 174.700 0.247 0.000 1.035 257 T CA -0.024 62.166 62.100 0.151 0.000 1.028 257 T CB 1.286 70.205 68.868 0.085 0.000 1.109 257 T HN 1.640 nan 8.240 nan 0.000 0.514 258 Q N -0.446 119.431 119.800 0.129 0.000 2.069 258 Q HA -0.264 4.076 4.340 0.000 0.000 0.180 258 Q C -0.522 175.545 176.000 0.112 0.000 0.651 258 Q CA 1.587 57.438 55.803 0.080 0.000 1.519 258 Q CB -1.971 26.773 28.738 0.009 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.863 122.165 121.223 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 -0.823 54.032 54.840 0.025 0.000 0.857 259 L CB 1.629 43.495 42.059 -0.321 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.691 125.945 121.223 0.052 0.000 2.367 260 L HA 0.479 4.819 4.340 0.000 0.000 0.275 260 L C -0.329 176.553 176.870 0.019 0.000 1.129 260 L CA -0.008 54.861 54.840 0.048 0.000 0.839 260 L CB 0.775 42.860 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.782 124.013 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 0.000 0.000 0.261 261 L C 0.249 177.107 176.870 -0.019 0.000 1.021 261 L CA -1.119 53.708 54.840 -0.021 0.000 0.823 261 L CB 1.411 43.436 42.059 -0.055 0.000 1.366 261 L HN 0.478 nan 8.230 nan 0.000 0.423 262 N N 0.284 118.964 118.700 -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 -0.775 37.683 38.487 -0.049 0.000 0.983 262 N HN 0.970 nan 8.380 nan 0.000 0.544 263 G N -1.930 106.869 108.800 -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 0.036 0.000 1.329 263 G CA -0.121 44.989 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.790 114.952 115.700 0.070 0.000 2.523 264 S HA 0.504 4.974 4.470 0.000 0.000 0.275 264 S C 0.191 174.829 174.600 0.063 0.000 1.281 264 S CA -0.596 57.660 58.200 0.094 0.000 1.050 264 S CB -0.227 63.079 63.200 0.176 0.000 0.937 264 S HN 0.365 nan 8.310 nan 0.000 0.492 265 L N 3.286 124.538 121.223 0.049 0.000 2.400 265 L HA 0.684 5.024 4.340 0.000 0.000 0.264 265 L C 0.612 177.501 176.870 0.032 0.000 1.061 265 L CA -1.058 53.801 54.840 0.031 0.000 0.799 265 L CB 0.894 42.964 42.059 0.020 0.000 1.240 265 L HN 0.722 nan 8.230 nan 0.000 0.461 266 A N 0.100 122.933 122.820 0.022 0.000 2.331 266 A HA 0.268 4.588 4.320 0.000 0.000 0.283 266 A C 0.729 178.325 177.584 0.021 0.000 1.142 266 A CA -0.440 51.612 52.037 0.024 0.000 0.812 266 A CB 0.277 19.289 19.000 0.020 0.000 1.074 266 A HN 0.887 nan 8.150 nan 0.000 0.497 267 E N 1.149 121.364 120.200 0.024 0.000 2.442 267 E HA -0.019 4.331 4.350 0.000 0.000 0.195 267 E C 0.448 177.059 176.600 0.018 0.000 1.030 267 E CA 0.473 56.884 56.400 0.020 0.000 0.869 267 E CB 0.283 29.995 29.700 0.020 0.000 0.857 267 E HN 0.683 nan 8.360 nan 0.000 0.505 268 E N 0.944 121.157 120.200 0.023 0.000 2.184 268 E HA 0.217 4.567 4.350 0.000 0.000 0.194 268 E C 0.220 176.833 176.600 0.022 0.000 0.978 268 E CA 0.514 56.928 56.400 0.024 0.000 0.998 268 E CB 0.528 30.247 29.700 0.032 0.000 1.240 268 E HN 0.154 nan 8.360 nan 0.000 0.492 269 E N -0.247 119.971 120.200 0.030 0.000 2.431 269 E HA 0.379 4.729 4.350 0.000 0.000 0.268 269 E C -0.963 175.645 176.600 0.014 0.000 0.953 269 E CA -0.756 55.659 56.400 0.025 0.000 0.810 269 E CB 2.430 32.165 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.805 121.712 119.914 -0.012 0.000 2.529 270 V HA 0.099 4.219 4.120 0.000 0.000 0.292 270 V C -0.276 175.819 176.094 0.003 0.000 1.028 270 V CA -0.022 62.260 62.300 -0.029 0.000 1.074 270 V CB 0.374 32.146 31.823 -0.085 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.705 126.631 119.914 0.019 0.000 2.495 271 V HA 0.561 4.681 4.120 0.000 0.000 0.298 271 V C -0.032 176.093 176.094 0.052 0.000 1.031 271 V CA -0.534 61.794 62.300 0.047 0.000 0.871 271 V CB 1.711 33.565 31.823 0.052 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.202 122.826 120.570 0.090 0.000 2.750 272 I HA 0.855 5.025 4.170 0.000 0.000 0.308 272 I C -0.434 175.806 176.117 0.206 0.000 1.016 272 I CA -0.950 60.432 61.300 0.137 0.000 1.098 272 I CB 2.138 40.250 38.000 0.186 0.000 1.279 272 I HN 0.524 nan 8.210 nan 0.000 0.454 273 R N 1.936 122.524 120.500 0.147 0.000 2.604 273 R HA 0.646 4.986 4.340 0.000 0.000 0.270 273 R C -1.429 174.725 176.300 -0.245 0.000 1.052 273 R CA -0.589 55.541 56.100 0.051 0.000 0.902 273 R CB 2.274 32.562 30.300 -0.020 0.000 1.233 273 R HN 0.870 nan 8.270 nan 0.000 0.455 274 S N 0.647 115.997 115.700 -0.583 0.000 2.547 274 S HA 0.240 4.710 4.470 0.000 0.000 0.270 274 S C 0.422 174.706 174.600 -0.528 0.000 1.150 274 S CA -0.710 57.061 58.200 -0.715 0.000 0.850 274 S CB 1.864 64.320 63.200 -1.239 0.000 1.118 274 S HN 0.239 nan 8.310 nan 0.000 0.461 275 V N 2.256 121.979 119.914 -0.318 0.000 2.358 275 V HA 0.155 4.275 4.120 0.000 0.000 0.246 275 V C 0.868 176.872 176.094 -0.150 0.000 1.047 275 V CA 1.425 63.619 62.300 -0.177 0.000 1.035 275 V CB -0.630 31.124 31.823 -0.115 0.000 0.658 275 V HN 0.782 nan 8.190 nan 0.000 0.452 276 N N -1.158 117.421 118.700 -0.201 0.000 2.599 276 N HA 0.245 4.985 4.740 0.000 0.000 0.283 276 N C -0.241 175.211 175.510 -0.098 0.000 1.160 276 N CA -0.425 52.578 53.050 -0.078 0.000 0.869 276 N CB 1.211 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 0.846 58.848 58.000 0.003 0.000 1.456 277 F CB 0.235 39.240 39.000 0.007 0.000 1.088 277 F HN 0.369 nan 8.300 nan 0.000 0.572 278 T N -2.069 112.580 114.554 0.159 0.000 2.894 278 T HA -0.112 4.238 4.350 0.000 0.000 0.258 278 T C 0.604 175.336 174.700 0.054 0.000 1.043 278 T CA 0.561 62.719 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 -0.024 nan 8.240 nan 0.000 0.449 279 D N 2.683 123.101 120.400 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 -0.405 53.602 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 1.392 176.902 175.510 -0.001 0.000 1.032 280 N CA 1.275 54.332 53.050 0.011 0.000 0.893 280 N CB -0.423 38.073 38.487 0.016 0.000 0.957 280 N HN 0.313 nan 8.380 nan 0.000 0.442 281 A N -0.147 122.669 122.820 -0.007 0.000 2.119 281 A HA -0.011 4.309 4.320 0.000 0.000 0.217 281 A C 0.759 178.328 177.584 -0.025 0.000 1.153 281 A CA 0.371 52.400 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 1.297 121.674 120.400 -0.039 0.000 2.234 282 K HA 0.334 4.654 4.320 0.000 0.000 0.282 282 K C -0.481 176.071 176.600 -0.079 0.000 1.039 282 K CA -0.284 55.964 56.287 -0.065 0.000 0.928 282 K CB 0.884 33.329 32.500 -0.091 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.123 117.632 114.554 -0.074 0.000 2.946 283 T HA 0.070 4.420 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 0.241 62.299 62.100 -0.069 0.000 1.139 283 T CB 0.135 68.971 68.868 -0.053 0.000 0.994 283 T HN 0.341 nan 8.240 nan 0.000 0.547 284 I N 3.608 124.130 120.570 -0.079 0.000 2.410 284 I HA 0.400 4.570 4.170 0.000 0.000 0.286 284 I C -0.008 176.090 176.117 -0.032 0.000 1.009 284 I CA -0.676 60.570 61.300 -0.089 0.000 1.111 284 I CB 1.289 39.282 38.000 -0.012 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.381 126.929 120.570 -0.038 0.000 2.499 285 I HA 0.426 4.596 4.170 0.000 0.000 0.296 285 I C -0.398 175.732 176.117 0.022 0.000 0.992 285 I CA -0.885 60.411 61.300 -0.006 0.000 1.297 285 I CB 1.790 39.780 38.000 -0.017 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.182 125.112 119.914 0.028 0.000 2.531 286 V HA 0.285 4.405 4.120 0.000 0.000 0.301 286 V C -0.333 175.772 176.094 0.017 0.000 1.034 286 V CA -0.633 61.684 62.300 0.027 0.000 0.865 286 V CB 1.601 33.438 31.823 0.023 0.000 0.995 286 V HN 0.736 nan 8.190 nan 0.000 0.424 287 Q N 4.248 124.056 119.800 0.014 0.000 2.314 287 Q HA 0.604 4.944 4.340 0.000 0.000 0.259 287 Q C -1.152 174.845 176.000 -0.006 0.000 0.951 287 Q CA -0.502 55.308 55.803 0.012 0.000 0.909 287 Q CB 1.418 30.169 28.738 0.021 0.000 1.236 287 Q HN 0.699 nan 8.270 nan 0.000 0.444 288 L N 3.327 124.541 121.223 -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 42.671 42.059 -0.049 0.000 1.126 288 L HN 0.780 nan 8.230 nan 0.000 0.460 289 N N 0.093 118.765 118.700 -0.046 0.000 2.148 289 N HA -0.023 4.717 4.740 0.000 0.000 0.186 289 N C 0.061 175.556 175.510 -0.025 0.000 1.031 289 N CA 0.899 53.930 53.050 -0.032 0.000 0.848 289 N CB 0.327 38.787 38.487 -0.045 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.186 114.346 114.554 -0.037 0.000 2.887 290 T HA 0.407 4.757 4.350 0.000 0.000 0.288 290 T C -0.211 174.476 174.700 -0.022 0.000 1.021 290 T CA -0.660 61.425 62.100 -0.026 0.000 1.000 290 T CB 2.219 71.070 68.868 -0.028 0.000 1.034 290 T HN -0.128 nan 8.240 nan 0.000 0.467 291 S N 1.317 117.012 115.700 -0.008 0.000 2.585 291 S HA 0.502 4.972 4.470 0.000 0.000 0.273 291 S C 0.043 174.649 174.600 0.011 0.000 1.339 291 S CA -0.681 57.519 58.200 0.000 0.000 1.028 291 S CB 0.449 63.648 63.200 -0.001 0.000 0.906 291 S HN 0.496 nan 8.310 nan 0.000 0.528 292 V N 1.949 121.882 119.914 0.031 0.000 3.001 292 V HA 0.496 4.616 4.120 0.000 0.000 0.314 292 V C -0.394 175.714 176.094 0.024 0.000 1.099 292 V CA -0.941 61.398 62.300 0.066 0.000 0.989 292 V CB 2.053 33.994 31.823 0.197 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.947 122.152 120.200 0.008 0.000 2.207 293 E HA 0.686 5.036 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 -0.596 55.785 56.400 -0.032 0.000 0.799 293 E CB 3.008 32.694 29.700 -0.024 0.000 1.172 293 E HN 0.646 nan 8.360 nan 0.000 0.404 294 I N 2.589 123.099 120.570 -0.100 0.000 2.517 294 I HA 0.297 4.467 4.170 0.000 0.000 0.280 294 I C -1.717 174.335 176.117 -0.108 0.000 1.061 294 I CA -0.726 60.495 61.300 -0.131 0.000 1.091 294 I CB 0.696 38.567 38.000 -0.214 0.000 1.205 294 I HN 0.413 nan 8.210 nan 0.000 0.459 295 N N 6.752 125.419 118.700 -0.056 0.000 2.426 295 N HA 0.555 5.295 4.740 0.000 0.000 0.275 295 N C -1.265 174.256 175.510 0.018 0.000 1.019 295 N CA -0.255 52.780 53.050 -0.025 0.000 0.941 295 N CB 1.503 39.992 38.487 0.003 0.000 1.123 295 N HN 0.438 nan 8.380 nan 0.000 0.486 296 c N 0.329 118.932 118.600 0.005 0.000 2.994 296 c HA 0.855 5.425 4.570 0.000 0.000 0.304 296 c C -0.152 173.972 174.090 0.058 0.000 1.273 296 c CA -0.732 55.635 56.329 0.062 0.000 1.537 296 c CB 1.597 44.118 42.510 0.019 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 0.134 0.000 2.883 297 T HA 0.541 4.891 4.350 0.000 0.000 0.301 297 T C 0.901 175.783 174.700 0.304 0.000 1.158 297 T CA 0.134 62.316 62.100 0.137 0.000 1.007 297 T CB 1.442 70.311 68.868 0.003 0.000 1.186 297 T HN 0.924 nan 8.240 nan 0.000 0.499 298 G N 0.171 109.129 108.800 0.264 0.000 2.470 298 G HA2 0.263 4.223 3.960 0.000 0.000 0.220 298 G HA3 0.263 4.223 3.960 0.000 0.000 0.220 298 G C 0.803 175.647 174.900 -0.093 0.000 1.121 298 G CA 0.442 45.595 45.100 0.089 0.000 0.766 298 G HN 1.194 nan 8.290 nan 0.000 0.553 330 H N -1.895 117.268 119.070 0.156 0.000 2.946 330 H HA 0.822 5.378 4.556 -0.000 0.000 0.365 330 H C -1.226 174.207 175.328 0.175 0.000 1.197 330 H CA -1.424 54.711 56.048 0.145 0.000 1.131 330 H CB 1.394 31.207 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.251 121.041 118.600 0.317 0.000 2.446 331 c HA 0.516 5.086 4.570 0.000 0.000 0.329 331 c C -0.661 173.491 174.090 0.104 0.000 1.166 331 c CA -0.796 55.654 56.329 0.201 0.000 1.341 331 c CB -0.250 42.367 42.510 0.179 0.000 1.970 331 c HN 1.028 nan 8.230 nan 0.000 0.452 332 N N 2.876 121.615 118.700 0.064 0.000 2.321 332 N HA 0.782 5.522 4.740 0.000 0.000 0.299 332 N C -0.991 174.491 175.510 -0.046 0.000 1.048 332 N CA -0.635 52.411 53.050 -0.007 0.000 0.836 332 N CB 1.416 39.893 38.487 -0.016 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.769 121.287 120.570 -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 -0.754 60.485 61.300 -0.101 0.000 1.053 333 I CB 2.114 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 6.659 122.352 115.700 -0.012 0.000 2.575 334 S HA 0.010 4.480 4.470 0.000 0.000 0.295 334 S C 1.151 175.781 174.600 0.050 0.000 1.267 334 S CA -0.096 58.115 58.200 0.018 0.000 1.074 334 S CB 0.654 63.872 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.906 123.430 120.500 0.039 0.000 2.081 335 R HA -0.147 4.193 4.340 0.000 0.000 0.235 335 R C 2.145 178.505 176.300 0.100 0.000 1.131 335 R CA 1.557 57.695 56.100 0.063 0.000 0.960 335 R CB -0.509 29.813 30.300 0.036 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.169 124.034 122.820 0.075 0.000 1.872 336 A HA -0.097 4.223 4.320 0.000 0.000 0.214 336 A C 2.011 179.642 177.584 0.077 0.000 1.187 336 A CA 1.329 53.410 52.037 0.072 0.000 0.614 336 A CB -0.339 18.690 19.000 0.048 0.000 0.826 336 A HN 0.317 nan 8.150 nan 0.000 0.442 337 K N -1.898 118.547 120.400 0.075 0.000 2.044 337 K HA -0.242 4.078 4.320 0.000 0.000 0.210 337 K C 1.799 178.448 176.600 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 32.275 32.500 0.073 0.000 0.713 337 K HN 0.684 nan 8.250 nan 0.000 0.443 338 W N 1.663 122.932 121.300 -0.053 0.000 2.476 338 W HA -0.001 4.659 4.660 0.000 0.000 0.281 338 W C 1.832 178.319 176.519 -0.053 0.000 1.230 338 W CA 0.786 58.081 57.345 -0.083 0.000 1.287 338 W CB -0.132 29.254 29.460 -0.124 0.000 1.108 338 W HN 0.126 nan 8.180 nan 0.000 0.567 339 N N 0.225 119.022 118.700 0.162 0.000 2.309 339 N HA -0.209 4.531 4.740 0.000 0.000 0.182 339 N C 1.630 177.180 175.510 0.068 0.000 1.018 339 N CA 0.999 54.167 53.050 0.198 0.000 0.876 339 N CB -0.524 38.117 38.487 0.257 0.000 0.972 339 N HN 0.288 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 1.655 177.013 175.510 -0.254 0.000 1.029 340 N CA 1.906 54.901 53.050 -0.092 0.000 0.848 340 N CB -0.175 38.280 38.487 -0.054 0.000 1.007 340 N HN 0.313 nan 8.380 nan 0.000 0.423 341 T N -0.492 113.849 114.554 -0.356 0.000 2.881 341 T HA -0.054 4.296 4.350 0.000 0.000 0.270 341 T C 2.259 176.593 174.700 -0.610 0.000 1.068 341 T CA 0.651 62.470 62.100 -0.469 0.000 1.131 341 T CB -0.397 68.119 68.868 -0.585 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.189 121.971 121.223 -0.735 0.000 2.027 342 L HA -0.022 4.318 4.340 0.000 0.000 0.206 342 L C 2.914 179.211 176.870 -0.956 0.000 1.074 342 L CA 1.927 56.272 54.840 -0.824 0.000 0.745 342 L CB -0.425 41.284 42.059 -0.584 0.000 0.898 342 L HN 0.441 nan 8.230 nan 0.000 0.433 343 K N -0.494 119.228 120.400 -1.131 0.000 2.288 343 K HA -0.160 4.160 4.320 0.000 0.000 0.201 343 K C 1.842 178.136 176.600 -0.510 0.000 1.048 343 K CA 1.023 56.703 56.287 -1.011 0.000 0.956 343 K CB -0.153 32.011 32.500 -0.560 0.000 0.746 343 K HN 0.364 nan 8.250 nan 0.000 0.461 344 Q N 0.957 120.510 119.800 -0.412 0.000 2.020 344 Q HA -0.001 4.339 4.340 0.000 0.000 0.198 344 Q C 2.213 178.035 176.000 -0.298 0.000 0.974 344 Q CA 1.507 57.133 55.803 -0.294 0.000 0.829 344 Q CB -0.160 28.433 28.738 -0.242 0.000 0.894 344 Q HN 0.356 nan 8.270 nan 0.000 0.433 345 I N 0.871 121.264 120.570 -0.296 0.000 2.361 345 I HA -0.249 3.921 4.170 0.000 0.000 0.251 345 I C 2.327 178.338 176.117 -0.176 0.000 1.133 345 I CA 0.859 62.044 61.300 -0.192 0.000 1.413 345 I CB -0.371 37.549 38.000 -0.132 0.000 1.073 345 I HN 0.150 nan 8.210 nan 0.000 0.424 346 A N -0.127 122.530 122.820 -0.272 0.000 2.015 346 A HA -0.104 4.216 4.320 0.000 0.000 0.219 346 A C 2.117 179.532 177.584 -0.282 0.000 1.163 346 A CA 1.238 53.080 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 -0.028 115.482 115.700 -0.317 0.000 2.942 347 S HA 0.113 4.583 4.470 0.000 0.000 0.244 347 S C 0.773 175.000 174.600 -0.620 0.000 1.011 347 S CA 0.874 58.854 58.200 -0.367 0.000 1.102 347 S CB -0.459 62.536 63.200 -0.341 0.000 0.812 347 S HN 0.823 nan 8.310 nan 0.000 0.486 348 K N -0.887 119.242 120.400 -0.451 0.000 2.430 348 K HA 0.132 4.452 4.320 0.000 0.000 0.158 348 K C -0.322 176.162 176.600 -0.195 0.000 1.655 348 K CA -0.287 55.727 56.287 -0.454 0.000 1.051 348 K CB -0.705 31.418 32.500 -0.629 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.312 123.448 121.223 -0.145 0.000 2.499 349 L HA 0.143 4.483 4.340 0.000 0.000 0.281 349 L C 1.940 178.789 176.870 -0.035 0.000 1.234 349 L CA -0.195 54.606 54.840 -0.065 0.000 0.839 349 L CB 0.255 42.261 42.059 -0.088 0.000 1.104 349 L HN 0.281 nan 8.230 nan 0.000 0.500 350 R N 1.470 121.993 120.500 0.038 0.000 2.586 350 R HA -0.387 3.953 4.340 0.000 0.000 0.190 350 R C 1.729 178.025 176.300 -0.006 0.000 0.775 350 R CA 2.775 58.918 56.100 0.072 0.000 0.624 350 R CB -0.926 29.432 30.300 0.097 0.000 0.780 350 R HN 0.845 nan 8.270 nan 0.000 0.363 351 E N 0.064 120.255 120.200 -0.015 0.000 2.253 351 E HA -0.219 4.131 4.350 0.000 0.000 0.202 351 E C -0.276 176.295 176.600 -0.048 0.000 1.014 351 E CA 1.459 57.850 56.400 -0.016 0.000 0.823 351 E CB 0.087 29.784 29.700 -0.005 0.000 0.736 351 E HN 0.360 nan 8.360 nan 0.000 0.478 352 Q N -2.144 117.601 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 0.000 0.000 0.282 352 Q C -0.590 175.431 176.000 0.035 0.000 1.163 352 Q CA 0.819 56.528 55.803 -0.156 0.000 0.581 352 Q CB -2.158 26.441 28.738 -0.232 0.000 0.911 352 Q HN 0.513 nan 8.270 nan 0.000 0.335 353 F N -1.419 118.449 119.950 -0.136 0.000 3.084 353 F HA -0.246 4.281 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 59.460 58.000 -0.091 0.000 1.091 353 F CB -0.883 38.063 39.000 -0.090 0.000 1.177 353 F HN 0.559 nan 8.300 nan 0.000 0.542 354 G N 1.692 110.560 108.800 0.113 0.000 2.257 354 G HA2 -0.128 3.832 3.960 0.000 0.000 0.235 354 G HA3 -0.128 3.832 3.960 0.000 0.000 0.235 354 G C 1.013 175.978 174.900 0.108 0.000 1.225 354 G CA 0.189 45.337 45.100 0.079 0.000 0.878 354 G HN 0.714 nan 8.290 nan 0.000 0.505 355 N N 1.109 119.863 118.700 0.089 0.000 2.137 355 N HA -0.138 4.602 4.740 0.000 0.000 0.190 355 N C 0.590 176.145 175.510 0.074 0.000 1.017 355 N CA 1.178 54.278 53.050 0.084 0.000 0.859 355 N CB 0.013 38.530 38.487 0.049 0.000 1.002 355 N HN 0.481 nan 8.380 nan 0.000 0.428 356 N N -0.922 117.815 118.700 0.062 0.000 4.851 356 N HA 0.067 4.807 4.740 0.000 0.000 0.190 356 N C -2.024 173.530 175.510 0.073 0.000 1.101 356 N CA -0.287 52.805 53.050 0.069 0.000 0.958 356 N CB 1.111 39.642 38.487 0.074 0.000 1.570 356 N HN 0.235 nan 8.380 nan 0.000 0.601 357 K N -1.484 118.978 120.400 0.103 0.000 3.073 357 K HA 0.346 4.666 4.320 0.000 0.000 0.300 357 K C -1.539 175.153 176.600 0.153 0.000 1.082 357 K CA -0.755 55.602 56.287 0.117 0.000 0.803 357 K CB -0.097 32.438 32.500 0.058 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.458 116.085 114.554 0.121 0.000 2.761 358 T HA 0.409 4.759 4.350 0.000 0.000 0.296 358 T C -0.290 174.321 174.700 -0.147 0.000 0.934 358 T CA -0.305 61.761 62.100 -0.057 0.000 1.091 358 T CB -0.039 68.788 68.868 -0.068 0.000 0.896 358 T HN 0.306 nan 8.240 nan 0.000 0.515 359 I N 4.228 124.668 120.570 -0.217 0.000 2.339 359 I HA 0.411 4.581 4.170 0.000 0.000 0.290 359 I C -0.165 175.785 176.117 -0.277 0.000 0.994 359 I CA -0.383 60.769 61.300 -0.246 0.000 1.191 359 I CB 0.934 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 -1.057 174.958 176.117 -0.169 0.000 1.001 360 I CA -0.621 60.570 61.300 -0.181 0.000 1.119 360 I CB 1.397 39.342 38.000 -0.091 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.725 125.794 119.950 0.198 0.000 2.361 361 F HA 0.511 5.038 4.527 0.000 0.000 0.364 361 F C 0.371 176.299 175.800 0.213 0.000 1.117 361 F CA -0.607 57.544 58.000 0.251 0.000 1.071 361 F CB 0.996 40.224 39.000 0.379 0.000 1.188 361 F HN 0.295 nan 8.300 nan 0.000 0.464 362 K N 1.273 121.890 120.400 0.362 0.000 2.312 362 K HA 0.495 4.815 4.320 0.000 0.000 0.236 362 K C -0.406 176.355 176.600 0.269 0.000 1.079 362 K CA -1.066 55.371 56.287 0.249 0.000 0.900 362 K CB 1.906 34.493 32.500 0.146 0.000 1.297 362 K HN 0.445 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 -0.632 175.414 176.000 0.076 0.000 1.050 363 Q CA -0.431 55.467 55.803 0.157 0.000 0.903 363 Q CB 2.005 30.857 28.738 0.191 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.204 115.520 115.700 0.041 0.000 2.573 364 S HA -0.044 4.426 4.470 0.000 0.000 0.297 364 S C 0.974 175.596 174.600 0.037 0.000 1.280 364 S CA 0.185 58.399 58.200 0.023 0.000 1.061 364 S CB 0.322 63.535 63.200 0.022 0.000 0.812 364 S HN 0.590 nan 8.310 nan 0.000 0.500 365 S N 3.052 118.768 115.700 0.027 0.000 2.387 365 S HA 0.322 4.792 4.470 0.000 0.000 0.226 365 S C 0.959 175.575 174.600 0.026 0.000 1.026 365 S CA 0.563 58.780 58.200 0.028 0.000 0.972 365 S CB -0.306 62.907 63.200 0.021 0.000 0.814 365 S HN 1.156 nan 8.310 nan 0.000 0.477 366 G N -1.402 107.413 108.800 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 -0.480 174.434 174.900 0.023 0.000 1.298 366 G CA -0.052 45.063 45.100 0.025 0.000 0.868 366 G HN 1.003 nan 8.290 nan 0.000 0.540 367 G N -0.887 107.926 108.800 0.022 0.000 2.384 367 G HA2 0.419 4.379 3.960 0.000 0.000 0.668 367 G HA3 0.419 4.379 3.960 0.000 0.000 0.668 367 G C -0.688 174.230 174.900 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 1.061 121.479 120.400 0.031 0.000 2.515 368 D HA 0.257 4.897 4.640 0.000 0.000 0.230 368 D C -0.968 175.382 176.300 0.082 0.000 1.181 368 D CA 0.177 54.204 54.000 0.045 0.000 0.875 368 D CB 0.635 41.462 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 1.163 64.386 63.100 0.206 0.000 0.848 369 P CB 0.230 31.990 31.700 0.101 0.000 0.787 370 E N -1.070 119.317 120.200 0.312 0.000 2.204 370 E HA -0.131 4.219 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 0.878 57.346 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 0.215 nan 8.360 nan 0.000 0.477 371 I N -0.410 120.205 120.570 0.076 0.000 2.494 371 I HA -0.080 4.090 4.170 0.000 0.000 0.250 371 I C 1.901 178.051 176.117 0.054 0.000 1.112 371 I CA 0.589 61.920 61.300 0.051 0.000 1.438 371 I CB -0.653 37.370 38.000 0.038 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.716 120.675 119.914 0.075 0.000 2.970 372 V HA -0.065 4.055 4.120 0.000 0.000 0.260 372 V C 1.047 177.206 176.094 0.108 0.000 1.100 372 V CA 1.331 63.678 62.300 0.078 0.000 1.122 372 V CB -1.105 30.765 31.823 0.079 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.384 111.250 114.554 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 1.633 120.788 119.070 0.143 0.000 3.356 374 H HA 0.450 5.006 4.556 -0.000 0.000 0.260 374 H C -0.261 175.209 175.328 0.236 0.000 1.570 374 H CA -0.165 55.992 56.048 0.182 0.000 1.547 374 H CB -0.924 28.959 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.228 120.820 115.700 -0.179 0.000 2.562 375 S HA 0.517 4.987 4.470 0.000 0.000 0.275 375 S C -0.759 173.691 174.600 -0.251 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 -0.675 119.061 119.950 -0.358 0.000 2.773 376 F HA 0.502 5.029 4.527 -0.000 0.000 0.314 376 F C -1.099 174.579 175.800 -0.204 0.000 1.160 376 F CA -1.214 56.630 58.000 -0.261 0.000 0.920 376 F CB 1.104 39.888 39.000 -0.361 0.000 1.323 376 F HN 0.411 nan 8.300 nan 0.000 0.457 377 N N 1.487 120.141 118.700 -0.075 0.000 2.527 377 N HA 0.286 5.026 4.740 0.000 0.000 0.236 377 N C -1.621 173.859 175.510 -0.050 0.000 0.999 377 N CA -0.096 52.773 53.050 -0.303 0.000 0.935 377 N CB 1.311 39.543 38.487 -0.425 0.000 1.132 377 N HN 0.883 nan 8.380 nan 0.000 0.511 378 C N 3.050 122.292 119.300 -0.098 0.000 2.273 378 C HA 0.579 5.039 4.460 0.000 0.000 0.328 378 C C 1.542 176.528 174.990 -0.006 0.000 1.275 378 C CA 0.448 59.399 59.018 -0.111 0.000 1.704 378 C CB -1.042 26.325 27.740 -0.622 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.331 113.129 108.800 -0.004 0.000 2.321 379 G HA2 0.133 4.093 3.960 0.000 0.000 0.287 379 G HA3 0.133 4.093 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 1.280 46.397 45.100 0.028 0.000 0.855 379 G HN 2.705 nan 8.290 nan 0.000 0.507 380 G N -1.710 107.107 108.800 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 0.342 175.199 174.900 -0.071 0.000 1.053 380 G CA 0.784 45.892 45.100 0.014 0.000 0.625 380 G HN 0.942 nan 8.290 nan 0.000 0.511 381 E N 0.081 120.287 120.200 0.009 0.000 2.349 381 E HA 0.566 4.916 4.350 0.000 0.000 0.262 381 E C -0.618 175.954 176.600 -0.047 0.000 1.088 381 E CA -0.483 55.950 56.400 0.057 0.000 0.899 381 E CB 0.494 30.287 29.700 0.154 0.000 1.044 381 E HN 0.211 nan 8.360 nan 0.000 0.420 382 F N 1.487 121.479 119.950 0.069 0.000 2.361 382 F HA 0.256 4.783 4.527 -0.000 0.000 0.364 382 F C -0.030 175.759 175.800 -0.019 0.000 1.120 382 F CA -0.506 57.512 58.000 0.031 0.000 1.102 382 F CB 0.363 39.412 39.000 0.082 0.000 1.183 382 F HN 0.210 nan 8.300 nan 0.000 0.476 383 F N 2.811 122.482 119.950 -0.464 0.000 2.399 383 F HA 0.380 4.907 4.527 -0.000 0.000 0.334 383 F C -0.601 174.874 175.800 -0.543 0.000 1.097 383 F CA -1.099 56.567 58.000 -0.558 0.000 1.076 383 F CB 0.827 39.117 39.000 -1.182 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.737 121.976 120.300 -0.102 0.000 2.646 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.334 384 Y C -0.402 175.537 175.900 0.065 0.000 1.004 384 Y CA -0.949 57.139 58.100 -0.020 0.000 1.301 384 Y CB 1.178 39.622 38.460 -0.026 0.000 1.093 384 Y HN 0.451 nan 8.280 nan 0.000 0.530 385 C N 3.597 123.032 119.300 0.225 0.000 2.394 385 C HA 0.223 4.683 4.460 0.000 0.000 0.362 385 C C 0.648 175.782 174.990 0.240 0.000 1.268 385 C CA -0.792 58.398 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 0.758 nan 8.230 nan 0.000 0.549 386 N N 2.242 121.052 118.700 0.185 0.000 2.431 386 N HA 0.011 4.751 4.740 0.000 0.000 0.265 386 N C 0.745 176.335 175.510 0.134 0.000 1.184 386 N CA 0.283 53.422 53.050 0.149 0.000 0.943 386 N CB 0.793 39.348 38.487 0.113 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.194 116.990 115.700 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 -0.406 57.878 58.200 0.141 0.000 0.960 387 S CB -0.264 63.093 63.200 0.262 0.000 0.822 387 S HN 0.471 nan 8.310 nan 0.000 0.472 388 T N 2.939 117.573 114.554 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 1.840 64.021 62.100 0.136 0.000 1.139 388 T CB -0.359 68.567 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 1.982 177.890 176.000 -0.154 0.000 0.965 389 Q CA 0.558 56.332 55.803 -0.048 0.000 0.910 389 Q CB -0.099 28.602 28.738 -0.062 0.000 0.980 389 Q HN 0.503 nan 8.270 nan 0.000 0.491 390 L N -1.324 119.696 121.223 -0.339 0.000 2.357 390 L HA 0.109 4.449 4.340 0.000 0.000 0.211 390 L C 0.089 176.587 176.870 -0.620 0.000 1.075 390 L CA 0.236 54.587 54.840 -0.816 0.000 0.830 390 L CB 0.427 41.503 42.059 -1.639 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.201 120.218 119.950 0.112 0.000 2.389 391 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 391 F C -0.136 175.787 175.800 0.204 0.000 1.204 391 F CA -0.657 57.457 58.000 0.191 0.000 1.209 391 F CB 0.191 39.287 39.000 0.160 0.000 1.460 391 F HN -0.103 nan 8.300 nan 0.000 0.537 392 N N 1.507 120.392 118.700 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 53.162 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 0.318 nan 8.380 nan 0.000 0.578 393 S N -0.256 115.571 115.700 0.210 0.000 2.636 393 S HA 0.703 5.173 4.470 0.000 0.000 0.268 393 S C -1.244 173.322 174.600 -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 0.090 nan 8.310 nan 0.000 0.471 394 T N 1.027 115.335 114.554 -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 -0.748 0.000 1.052 394 T CA -0.441 61.403 62.100 -0.427 0.000 0.996 394 T CB 0.805 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 0.705 121.752 121.300 -0.423 0.000 3.018 395 W HA 0.805 5.465 4.660 -0.000 0.000 0.382 395 W C -1.376 174.710 176.519 -0.720 0.000 1.161 395 W CA -0.951 56.171 57.345 -0.372 0.000 1.144 395 W CB 0.804 30.171 29.460 -0.156 0.000 1.499 395 W HN 0.558 nan 8.180 nan 0.000 0.596 396 F N 0.000 120.086 119.950 0.227 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