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_H 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 1.770 117.461 115.700 -0.014 0.000 2.481 199 S HA 0.469 4.939 4.470 0.000 0.000 0.282 199 S C 0.713 175.302 174.600 -0.017 0.000 1.243 199 S CA -0.729 57.462 58.200 -0.014 0.000 1.078 199 S CB 0.406 63.598 63.200 -0.013 0.000 0.916 199 S HN 0.907 nan 8.310 nan 0.000 0.495 200 V N 1.924 121.828 119.914 -0.017 0.000 2.547 200 V HA 0.756 4.876 4.120 0.000 0.000 0.299 200 V C -0.490 175.594 176.094 -0.017 0.000 1.040 200 V CA -1.052 61.236 62.300 -0.019 0.000 0.913 200 V CB 0.981 32.792 31.823 -0.019 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.462 124.021 120.570 -0.019 0.000 2.478 201 I HA 0.386 4.556 4.170 0.000 0.000 0.287 201 I C -0.292 175.815 176.117 -0.017 0.000 1.042 201 I CA -0.300 60.990 61.300 -0.016 0.000 1.067 201 I CB 2.528 40.519 38.000 -0.015 0.000 1.233 201 I HN 0.690 nan 8.210 nan 0.000 0.431 202 T N 5.761 120.307 114.554 -0.014 0.000 3.016 202 T HA 0.343 4.693 4.350 0.000 0.000 0.335 202 T C -0.133 174.562 174.700 -0.010 0.000 1.176 202 T CA -0.482 61.610 62.100 -0.013 0.000 0.987 202 T CB 0.246 69.106 68.868 -0.012 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.233 121.027 119.800 -0.010 0.000 2.193 203 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 203 Q C 0.190 176.187 176.000 -0.004 0.000 0.959 203 Q CA -0.992 54.808 55.803 -0.006 0.000 0.904 203 Q CB 1.084 29.819 28.738 -0.005 0.000 1.238 203 Q HN 0.661 nan 8.270 nan 0.000 0.469 204 A N 1.022 123.842 122.820 -0.001 0.000 2.899 204 A HA 0.098 4.418 4.320 0.000 0.000 0.287 204 A C -0.238 177.348 177.584 0.004 0.000 1.715 204 A CA -0.398 51.640 52.037 0.001 0.000 1.393 204 A CB -0.919 18.083 19.000 0.003 0.000 1.070 204 A HN 0.760 nan 8.150 nan 0.000 0.587 205 C N 4.871 124.172 119.300 0.002 0.000 2.421 205 C HA 0.234 4.694 4.460 0.000 0.000 0.401 205 C C -1.053 173.944 174.990 0.013 0.000 1.493 205 C CA -0.256 58.766 59.018 0.006 0.000 1.416 205 C CB -1.174 26.567 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 -1.161 176.158 177.300 0.032 0.000 1.334 206 P CA -0.647 62.466 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 1.574 121.992 120.400 0.030 0.000 2.111 207 K HA 0.298 4.618 4.320 0.000 0.000 0.249 207 K C 0.102 176.726 176.600 0.039 0.000 1.157 207 K CA -0.353 55.955 56.287 0.036 0.000 1.048 207 K CB -0.269 32.249 32.500 0.029 0.000 1.498 207 K HN 0.260 nan 8.250 nan 0.000 0.344 208 V N 1.026 120.969 119.914 0.049 0.000 3.211 208 V HA 0.429 4.549 4.120 0.000 0.000 0.319 208 V C -0.424 175.711 176.094 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 0.706 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 -0.878 173.798 174.600 0.126 0.000 1.085 209 S CA -0.374 57.873 58.200 0.077 0.000 1.096 209 S CB 1.001 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 3.735 123.666 119.950 -0.032 0.000 2.424 210 F HA 0.426 4.953 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 -1.041 56.937 58.000 -0.037 0.000 1.161 210 F CB 0.548 39.516 39.000 -0.054 0.000 1.115 210 F HN 0.796 nan 8.300 nan 0.000 0.507 211 E N 7.549 127.417 120.200 -0.553 0.000 2.248 211 E HA 0.555 4.905 4.350 0.000 0.000 0.267 211 E C -3.011 173.184 176.600 -0.674 0.000 0.877 211 E CA -2.322 53.778 56.400 -0.500 0.000 0.759 211 E CB 1.609 31.166 29.700 -0.239 0.000 1.182 211 E HN 0.364 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 -0.427 62.436 63.100 -0.394 0.000 0.776 212 P CB 0.680 32.212 31.700 -0.280 0.000 0.889 213 I N 6.151 126.592 120.570 -0.216 0.000 2.321 213 I HA 0.252 4.422 4.170 0.000 0.000 0.291 213 I C -2.163 173.837 176.117 -0.196 0.000 0.998 213 I CA -2.944 58.248 61.300 -0.181 0.000 1.227 213 I CB 1.381 39.289 38.000 -0.154 0.000 1.368 213 I HN 0.123 nan 8.210 nan 0.000 0.466 214 P HA 0.098 nan 4.420 nan 0.000 0.260 214 P C -0.392 176.672 177.300 -0.392 0.000 1.185 214 P CA 0.201 63.136 63.100 -0.276 0.000 0.763 214 P CB 0.077 31.607 31.700 -0.284 0.000 0.776 215 I N 0.830 121.202 120.570 -0.331 0.000 2.336 215 I HA 0.422 4.592 4.170 0.000 0.000 0.292 215 I C -0.213 175.682 176.117 -0.370 0.000 0.991 215 I CA -0.705 60.367 61.300 -0.379 0.000 1.227 215 I CB 0.937 38.749 38.000 -0.313 0.000 1.366 215 I HN 0.240 nan 8.210 nan 0.000 0.466 216 H N 5.519 124.424 119.070 -0.275 0.000 2.489 216 H HA 0.399 4.955 4.556 0.000 0.000 0.322 216 H C -1.382 173.769 175.328 -0.296 0.000 1.091 216 H CA -0.427 55.510 56.048 -0.185 0.000 1.291 216 H CB 1.227 30.930 29.762 -0.098 0.000 1.436 216 H HN 0.560 nan 8.280 nan 0.000 0.480 217 Y N 1.667 122.056 120.300 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 0.079 0.000 0.958 217 Y CA -0.265 57.888 58.100 0.090 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 1.410 120.135 118.600 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 -1.178 55.233 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 0.900 nan 8.230 nan 0.000 0.530 219 A N 2.551 125.434 122.820 0.105 0.000 2.524 219 A HA 0.418 4.738 4.320 0.000 0.000 0.250 219 A C -1.972 175.678 177.584 0.110 0.000 1.078 219 A CA -0.218 51.885 52.037 0.110 0.000 0.761 219 A CB -0.591 18.474 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 0.180 0.000 1.378 220 P CA 0.852 63.991 63.100 0.064 0.000 0.853 220 P CB 0.823 32.468 31.700 -0.091 0.000 1.002 221 A N 4.268 127.190 122.820 0.169 0.000 5.695 221 A HA -0.180 4.140 4.320 0.000 0.000 0.297 221 A C 1.166 178.891 177.584 0.235 0.000 1.947 221 A CA 0.957 53.116 52.037 0.204 0.000 0.717 221 A CB -2.206 16.936 19.000 0.238 0.000 1.252 221 A HN 0.659 nan 8.150 nan 0.000 0.378 222 G N -1.545 107.375 108.800 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 -0.213 174.587 174.900 -0.166 0.000 0.982 222 G CA 0.650 45.758 45.100 0.013 0.000 1.897 222 G HN 0.652 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 0.769 5.296 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 -1.019 56.991 58.000 0.017 0.000 0.962 223 F CB 2.188 41.200 39.000 0.019 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.270 124.222 122.820 0.219 0.000 2.486 224 A HA 0.780 5.100 4.320 0.000 0.000 0.300 224 A C -1.290 176.367 177.584 0.121 0.000 1.048 224 A CA -0.580 51.534 52.037 0.129 0.000 0.696 224 A CB 1.003 20.045 19.000 0.070 0.000 1.278 224 A HN 0.638 nan 8.150 nan 0.000 0.405 225 I N 1.772 122.398 120.570 0.094 0.000 2.395 225 I HA 0.233 4.403 4.170 0.000 0.000 0.289 225 I C -0.914 175.238 176.117 0.058 0.000 1.023 225 I CA -0.409 60.939 61.300 0.080 0.000 1.350 225 I CB 1.203 39.251 38.000 0.080 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.620 128.875 121.223 0.054 0.000 2.324 226 L HA 0.307 4.647 4.340 0.000 0.000 0.274 226 L C 0.091 176.978 176.870 0.028 0.000 1.012 226 L CA -0.159 54.701 54.840 0.033 0.000 0.859 226 L CB 0.984 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 2.778 123.186 120.400 0.013 0.000 2.297 227 K HA 0.222 4.542 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 -0.406 55.884 56.287 0.004 0.000 0.940 227 K CB 0.807 33.299 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 0.268 4.838 4.570 0.000 0.000 0.369 228 c C 0.646 174.690 174.090 -0.077 0.000 1.279 228 c CA -0.544 55.713 56.329 -0.119 0.000 1.886 228 c CB -1.154 41.193 42.510 -0.271 0.000 2.468 228 c HN 0.996 nan 8.230 nan 0.000 0.553 229 N N 2.821 121.464 118.700 -0.096 0.000 2.336 229 N HA 0.028 4.768 4.740 0.000 0.000 0.189 229 N C 0.086 175.567 175.510 -0.049 0.000 1.113 229 N CA -0.035 52.981 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 0.693 nan 8.380 nan 0.000 0.471 230 N N 2.523 121.172 118.700 -0.086 0.000 2.418 230 N HA -0.089 4.651 4.740 0.000 0.000 0.277 230 N C 0.998 176.529 175.510 0.036 0.000 1.317 230 N CA 0.233 53.255 53.050 -0.046 0.000 0.922 230 N CB 0.527 38.949 38.487 -0.107 0.000 1.194 230 N HN 0.345 nan 8.380 nan 0.000 0.485 231 K N 1.446 121.863 120.400 0.027 0.000 2.189 231 K HA -0.155 4.165 4.320 0.000 0.000 0.207 231 K C 0.107 176.748 176.600 0.069 0.000 1.046 231 K CA 1.531 57.841 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 61.424 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 0.143 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 -1.446 56.566 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 -0.034 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 0.549 53.509 53.050 -0.150 0.000 0.879 234 N CB 0.370 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 1.628 110.095 108.800 -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 -0.095 174.504 174.900 -0.501 0.000 1.183 235 G CA 0.639 45.469 45.100 -0.450 0.000 0.979 235 G HN 0.580 nan 8.290 nan 0.000 0.545 236 T N 1.689 116.131 114.554 -0.187 0.000 2.910 236 T HA 0.653 5.003 4.350 0.000 0.000 0.293 236 T C 0.618 175.361 174.700 0.071 0.000 1.015 236 T CA 1.307 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 2.356 111.264 108.800 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 -3.157 171.897 174.900 0.255 0.000 1.400 237 G CA -1.208 44.028 45.100 0.226 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 0.436 177.713 177.300 -0.039 0.000 1.470 238 P CA -0.168 62.964 63.100 0.053 0.000 1.001 238 P CB 0.520 32.239 31.700 0.032 0.000 1.332 239 c N 4.552 123.043 118.600 -0.182 0.000 2.633 239 c HA 0.088 4.658 4.570 0.000 0.000 0.415 239 c C 2.189 176.130 174.090 -0.248 0.000 1.393 239 c CA 0.656 56.700 56.329 -0.475 0.000 1.700 239 c CB -0.903 41.147 42.510 -0.768 0.000 2.541 239 c HN 0.781 nan 8.230 nan 0.000 0.603 240 T N 3.174 117.603 114.554 -0.208 0.000 2.673 240 T HA -0.058 4.292 4.350 0.000 0.000 0.248 240 T C 0.872 175.498 174.700 -0.123 0.000 1.080 240 T CA 0.598 62.624 62.100 -0.123 0.000 1.203 240 T CB -0.567 68.249 68.868 -0.086 0.000 0.893 240 T HN 0.738 nan 8.240 nan 0.000 0.404 241 N N 2.098 120.721 118.700 -0.128 0.000 2.416 241 N HA 0.313 5.053 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 -0.048 52.940 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 2.182 122.038 119.914 -0.097 0.000 3.120 242 V HA 0.775 4.895 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 -0.448 61.798 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 2.190 117.867 115.700 -0.038 0.000 2.550 243 S HA 0.605 5.075 4.470 0.000 0.000 0.270 243 S C -0.679 173.915 174.600 -0.009 0.000 1.145 243 S CA -0.660 57.527 58.200 -0.022 0.000 0.852 243 S CB 1.647 64.834 63.200 -0.022 0.000 1.119 243 S HN 0.923 nan 8.310 nan 0.000 0.465 244 T N 1.997 116.550 114.554 -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 -0.182 61.924 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 1.292 nan 8.240 nan 0.000 0.540 245 V N 1.651 121.578 119.914 0.021 0.000 3.078 245 V HA 0.554 4.674 4.120 0.000 0.000 0.311 245 V C 0.628 176.740 176.094 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 0.806 120.619 119.800 0.022 0.000 2.137 246 Q HA 0.260 4.600 4.340 0.000 0.000 0.198 246 Q C 0.304 176.328 176.000 0.041 0.000 0.960 246 Q CA 1.613 57.434 55.803 0.029 0.000 0.847 246 Q CB 0.067 28.813 28.738 0.014 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.513 117.105 118.600 0.030 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 1.156 43.663 42.510 -0.005 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 2.208 64.436 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 -0.881 118.240 119.070 0.084 0.000 2.849 249 H HA 0.423 4.979 4.556 0.000 0.000 0.271 249 H C -0.194 175.297 175.328 0.271 0.000 1.461 249 H CA -0.850 55.245 56.048 0.079 0.000 1.146 249 H CB 0.788 30.591 29.762 0.067 0.000 1.834 249 H HN 0.621 nan 8.280 nan 0.000 0.555 250 G N 1.439 110.326 108.800 0.145 0.000 2.605 250 G HA2 0.455 4.415 3.960 0.000 0.000 0.301 250 G HA3 0.455 4.415 3.960 0.000 0.000 0.301 250 G C -0.008 174.733 174.900 -0.264 0.000 0.881 250 G CA -0.470 44.680 45.100 0.083 0.000 1.553 250 G HN 0.452 nan 8.290 nan 0.000 0.483 251 I N 1.934 122.332 120.570 -0.288 0.000 2.312 251 I HA 0.250 4.420 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 -0.481 60.666 61.300 -0.255 0.000 1.293 251 I CB 1.166 39.094 38.000 -0.120 0.000 1.403 251 I HN 0.183 nan 8.210 nan 0.000 0.484 252 R N 7.919 128.351 120.500 -0.112 0.000 2.205 252 R HA 0.277 4.617 4.340 0.000 0.000 0.342 252 R C -2.153 174.124 176.300 -0.038 0.000 1.058 252 R CA -1.557 54.491 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 0.045 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 -0.036 63.087 63.100 0.038 0.000 1.161 253 P CB 0.544 32.284 31.700 0.067 0.000 1.730 254 V N 4.852 124.796 119.914 0.051 0.000 2.370 254 V HA 0.165 4.285 4.120 0.000 0.000 0.279 254 V C 0.627 176.780 176.094 0.097 0.000 1.029 254 V CA -0.745 61.596 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 5.689 125.684 119.914 0.135 0.000 2.432 255 V HA 0.757 4.877 4.120 0.000 0.000 0.275 255 V C 0.203 176.368 176.094 0.119 0.000 1.043 255 V CA 0.243 62.615 62.300 0.120 0.000 0.925 255 V CB 1.258 33.155 31.823 0.123 0.000 0.985 255 V HN 1.161 nan 8.190 nan 0.000 0.466 256 S N 2.614 118.380 115.700 0.111 0.000 2.645 256 S HA 0.579 5.049 4.470 0.000 0.000 0.268 256 S C -0.649 174.027 174.600 0.127 0.000 1.110 256 S CA -0.552 57.724 58.200 0.127 0.000 0.823 256 S CB 1.797 65.104 63.200 0.179 0.000 1.091 256 S HN 0.878 nan 8.310 nan 0.000 0.466 257 T N -1.353 113.290 114.554 0.149 0.000 2.950 257 T HA 0.628 4.978 4.350 0.000 0.000 0.288 257 T C 0.829 175.677 174.700 0.247 0.000 1.035 257 T CA -0.023 62.167 62.100 0.151 0.000 1.028 257 T CB 1.286 70.205 68.868 0.086 0.000 1.109 257 T HN 1.640 nan 8.240 nan 0.000 0.514 258 Q N -0.448 119.430 119.800 0.130 0.000 2.069 258 Q HA -0.264 4.076 4.340 0.000 0.000 0.180 258 Q C -0.519 175.548 176.000 0.112 0.000 0.651 258 Q CA 1.586 57.437 55.803 0.080 0.000 1.519 258 Q CB -1.970 26.774 28.738 0.010 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.864 122.166 121.223 0.132 0.000 2.491 259 L HA 0.541 4.881 4.340 0.000 0.000 0.267 259 L C -0.517 176.390 176.870 0.061 0.000 0.971 259 L CA -0.822 54.033 54.840 0.025 0.000 0.857 259 L CB 1.629 43.495 42.059 -0.322 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.694 125.948 121.223 0.052 0.000 2.367 260 L HA 0.479 4.819 4.340 0.000 0.000 0.275 260 L C -0.330 176.552 176.870 0.019 0.000 1.129 260 L CA -0.008 54.861 54.840 0.048 0.000 0.839 260 L CB 0.776 42.861 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.785 124.016 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 0.000 0.000 0.261 261 L C 0.248 177.107 176.870 -0.019 0.000 1.021 261 L CA -1.120 53.708 54.840 -0.021 0.000 0.823 261 L CB 1.412 43.437 42.059 -0.056 0.000 1.366 261 L HN 0.478 nan 8.230 nan 0.000 0.423 262 N N 0.288 118.968 118.700 -0.033 0.000 2.710 262 N HA -0.166 4.574 4.740 0.000 0.000 0.249 262 N C -0.161 175.337 175.510 -0.019 0.000 1.059 262 N CA 1.121 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 -0.799 174.123 174.900 0.037 0.000 1.329 263 G CA -0.121 44.988 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.795 114.947 115.700 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 -0.225 63.081 63.200 0.176 0.000 0.937 264 S HN 0.366 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 -1.057 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 0.723 nan 8.230 nan 0.000 0.461 266 A N 0.105 122.939 122.820 0.022 0.000 2.331 266 A HA 0.268 4.588 4.320 0.000 0.000 0.283 266 A C 0.731 178.327 177.584 0.021 0.000 1.142 266 A CA -0.439 51.612 52.037 0.024 0.000 0.812 266 A CB 0.274 19.286 19.000 0.020 0.000 1.074 266 A HN 0.888 nan 8.150 nan 0.000 0.497 267 E N 1.153 121.367 120.200 0.024 0.000 2.442 267 E HA -0.019 4.331 4.350 0.000 0.000 0.195 267 E C 0.449 177.059 176.600 0.018 0.000 1.030 267 E CA 0.473 56.885 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 0.517 56.931 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 -0.965 175.644 176.600 0.014 0.000 0.953 269 E CA -0.756 55.659 56.400 0.025 0.000 0.810 269 E CB 2.434 32.168 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.807 121.714 119.914 -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 0.002 0.000 1.028 270 V CA -0.022 62.261 62.300 -0.030 0.000 1.074 270 V CB 0.373 32.145 31.823 -0.085 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.709 126.634 119.914 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 2.203 122.827 120.570 0.090 0.000 2.750 272 I HA 0.855 5.025 4.170 0.000 0.000 0.308 272 I C -0.435 175.806 176.117 0.206 0.000 1.016 272 I CA -0.948 60.434 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 1.941 122.528 120.500 0.146 0.000 2.604 273 R HA 0.647 4.987 4.340 0.000 0.000 0.270 273 R C -1.429 174.724 176.300 -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 0.643 115.992 115.700 -0.584 0.000 2.547 274 S HA 0.240 4.710 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 57.061 58.200 -0.716 0.000 0.850 274 S CB 1.865 64.320 63.200 -1.241 0.000 1.118 274 S HN 0.239 nan 8.310 nan 0.000 0.461 275 V N 2.257 121.980 119.914 -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 1.425 63.619 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 -1.157 117.422 118.700 -0.201 0.000 2.599 276 N HA 0.245 4.985 4.740 0.000 0.000 0.283 276 N C -0.238 175.214 175.510 -0.097 0.000 1.160 276 N CA -0.425 52.579 53.050 -0.078 0.000 0.869 276 N CB 1.212 39.681 38.487 -0.031 0.000 1.448 276 N HN 0.073 nan 8.380 nan 0.000 0.535 277 F N 0.720 120.670 119.950 0.001 0.000 2.546 277 F HA -0.021 4.506 4.527 0.000 0.000 0.298 277 F C 2.133 177.936 175.800 0.004 0.000 1.120 277 F CA 0.850 58.852 58.000 0.003 0.000 1.456 277 F CB 0.232 39.236 39.000 0.007 0.000 1.088 277 F HN 0.369 nan 8.300 nan 0.000 0.572 278 T N -2.067 112.583 114.554 0.159 0.000 2.894 278 T HA -0.113 4.237 4.350 0.000 0.000 0.258 278 T C 0.605 175.337 174.700 0.054 0.000 1.043 278 T CA 0.565 62.723 62.100 0.096 0.000 1.141 278 T CB -0.255 68.658 68.868 0.075 0.000 0.873 278 T HN -0.024 nan 8.240 nan 0.000 0.449 279 D N 2.684 123.102 120.400 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 0.247 41.045 40.800 -0.004 0.000 1.079 279 D HN 0.174 nan 8.370 nan 0.000 0.496 280 N N 3.635 122.343 118.700 0.013 0.000 2.430 280 N HA -0.214 4.526 4.740 0.000 0.000 0.186 280 N C 1.390 176.900 175.510 -0.001 0.000 1.032 280 N CA 1.274 54.331 53.050 0.011 0.000 0.893 280 N CB -0.421 38.075 38.487 0.016 0.000 0.957 280 N HN 0.313 nan 8.380 nan 0.000 0.442 281 A N -0.151 122.665 122.820 -0.007 0.000 2.119 281 A HA -0.011 4.309 4.320 0.000 0.000 0.217 281 A C 0.758 178.327 177.584 -0.025 0.000 1.153 281 A CA 0.367 52.397 52.037 -0.012 0.000 0.692 281 A CB -0.247 18.747 19.000 -0.010 0.000 0.799 281 A HN 0.294 nan 8.150 nan 0.000 0.458 282 K N 1.293 121.669 120.400 -0.039 0.000 2.234 282 K HA 0.335 4.655 4.320 0.000 0.000 0.282 282 K C -0.481 176.072 176.600 -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 33.330 32.500 -0.090 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.116 117.626 114.554 -0.074 0.000 2.946 283 T HA 0.071 4.421 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 0.239 62.297 62.100 -0.069 0.000 1.139 283 T CB 0.136 68.972 68.868 -0.053 0.000 0.994 283 T HN 0.341 nan 8.240 nan 0.000 0.547 284 I N 3.603 124.125 120.570 -0.079 0.000 2.410 284 I HA 0.401 4.571 4.170 0.000 0.000 0.286 284 I C -0.010 176.088 176.117 -0.032 0.000 1.009 284 I CA -0.676 60.571 61.300 -0.089 0.000 1.111 284 I CB 1.290 39.283 38.000 -0.011 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.382 126.929 120.570 -0.038 0.000 2.499 285 I HA 0.427 4.597 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 60.412 61.300 -0.006 0.000 1.297 285 I CB 1.793 39.782 38.000 -0.017 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.184 125.115 119.914 0.028 0.000 2.531 286 V HA 0.285 4.405 4.120 0.000 0.000 0.301 286 V C -0.334 175.770 176.094 0.017 0.000 1.034 286 V CA -0.633 61.683 62.300 0.027 0.000 0.865 286 V CB 1.606 33.443 31.823 0.023 0.000 0.995 286 V HN 0.735 nan 8.190 nan 0.000 0.424 287 Q N 4.242 124.050 119.800 0.014 0.000 2.314 287 Q HA 0.603 4.943 4.340 0.000 0.000 0.259 287 Q C -1.153 174.843 176.000 -0.006 0.000 0.951 287 Q CA -0.503 55.307 55.803 0.012 0.000 0.909 287 Q CB 1.419 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 3.328 124.542 121.223 -0.014 0.000 2.439 288 L HA 0.181 4.521 4.340 0.000 0.000 0.261 288 L C 1.156 178.009 176.870 -0.029 0.000 1.153 288 L CA -0.567 54.250 54.840 -0.039 0.000 0.808 288 L CB 0.638 42.667 42.059 -0.049 0.000 1.126 288 L HN 0.780 nan 8.230 nan 0.000 0.460 289 N N 0.098 118.771 118.700 -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 53.930 53.050 -0.032 0.000 0.848 289 N CB 0.326 38.786 38.487 -0.045 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.184 114.348 114.554 -0.037 0.000 2.887 290 T HA 0.407 4.757 4.350 0.000 0.000 0.288 290 T C -0.210 174.477 174.700 -0.022 0.000 1.021 290 T CA -0.660 61.425 62.100 -0.026 0.000 1.000 290 T CB 2.220 71.071 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 0.503 4.973 4.470 0.000 0.000 0.273 291 S C 0.044 174.650 174.600 0.011 0.000 1.339 291 S CA -0.681 57.519 58.200 0.000 0.000 1.028 291 S CB 0.450 63.649 63.200 -0.001 0.000 0.906 291 S HN 0.496 nan 8.310 nan 0.000 0.528 292 V N 1.941 121.874 119.914 0.032 0.000 3.001 292 V HA 0.497 4.617 4.120 0.000 0.000 0.314 292 V C -0.396 175.713 176.094 0.024 0.000 1.099 292 V CA -0.942 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 1.938 122.143 120.200 0.008 0.000 2.207 293 E HA 0.686 5.036 4.350 0.000 0.000 0.270 293 E C -1.040 175.521 176.600 -0.066 0.000 0.927 293 E CA -0.596 55.785 56.400 -0.032 0.000 0.799 293 E CB 3.009 32.694 29.700 -0.024 0.000 1.172 293 E HN 0.645 nan 8.360 nan 0.000 0.404 294 I N 2.591 123.101 120.570 -0.100 0.000 2.517 294 I HA 0.297 4.467 4.170 0.000 0.000 0.280 294 I C -1.718 174.334 176.117 -0.108 0.000 1.061 294 I CA -0.724 60.497 61.300 -0.131 0.000 1.091 294 I CB 0.693 38.565 38.000 -0.214 0.000 1.205 294 I HN 0.413 nan 8.210 nan 0.000 0.459 295 N N 6.749 125.415 118.700 -0.056 0.000 2.426 295 N HA 0.556 5.296 4.740 0.000 0.000 0.275 295 N C -1.266 174.255 175.510 0.018 0.000 1.019 295 N CA -0.254 52.781 53.050 -0.025 0.000 0.941 295 N CB 1.503 39.991 38.487 0.003 0.000 1.123 295 N HN 0.438 nan 8.380 nan 0.000 0.486 296 c N 0.334 118.936 118.600 0.005 0.000 2.994 296 c HA 0.856 5.426 4.570 0.000 0.000 0.304 296 c C -0.155 173.970 174.090 0.057 0.000 1.273 296 c CA -0.734 55.632 56.329 0.062 0.000 1.537 296 c CB 1.593 44.114 42.510 0.019 0.000 2.001 296 c HN 0.849 nan 8.230 nan 0.000 0.471 297 T N -1.644 112.990 114.554 0.133 0.000 2.883 297 T HA 0.540 4.890 4.350 0.000 0.000 0.301 297 T C 0.902 175.784 174.700 0.303 0.000 1.158 297 T CA 0.133 62.315 62.100 0.136 0.000 1.007 297 T CB 1.443 70.312 68.868 0.002 0.000 1.186 297 T HN 0.925 nan 8.240 nan 0.000 0.499 298 G N 0.185 109.144 108.800 0.264 0.000 2.470 298 G HA2 0.260 4.220 3.960 0.000 0.000 0.220 298 G HA3 0.260 4.220 3.960 0.000 0.000 0.220 298 G C 0.804 175.648 174.900 -0.093 0.000 1.121 298 G CA 0.445 45.599 45.100 0.090 0.000 0.766 298 G HN 1.195 nan 8.290 nan 0.000 0.553 330 H N -1.902 117.261 119.070 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 -1.421 54.714 56.048 0.145 0.000 1.131 330 H CB 1.398 31.210 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.245 121.035 118.600 0.317 0.000 2.446 331 c HA 0.515 5.085 4.570 0.000 0.000 0.329 331 c C -0.662 173.491 174.090 0.104 0.000 1.166 331 c CA -0.797 55.653 56.329 0.201 0.000 1.341 331 c CB -0.255 42.362 42.510 0.179 0.000 1.970 331 c HN 1.027 nan 8.230 nan 0.000 0.452 332 N N 2.880 121.619 118.700 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 1.415 39.893 38.487 -0.015 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.763 121.280 120.570 -0.087 0.000 2.582 333 I HA 0.464 4.634 4.170 0.000 0.000 0.292 333 I C -0.916 175.167 176.117 -0.057 0.000 1.066 333 I CA -0.754 60.485 61.300 -0.101 0.000 1.053 333 I CB 2.116 39.983 38.000 -0.221 0.000 1.241 333 I HN 0.604 nan 8.210 nan 0.000 0.421 334 S N 6.653 122.346 115.700 -0.012 0.000 2.575 334 S HA 0.011 4.481 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 -0.099 58.112 58.200 0.018 0.000 1.074 334 S CB 0.660 63.878 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.905 123.429 120.500 0.039 0.000 2.081 335 R HA -0.148 4.192 4.340 0.000 0.000 0.235 335 R C 2.147 178.507 176.300 0.100 0.000 1.131 335 R CA 1.561 57.699 56.100 0.064 0.000 0.960 335 R CB -0.512 29.809 30.300 0.036 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.168 124.033 122.820 0.075 0.000 1.872 336 A HA -0.099 4.221 4.320 0.000 0.000 0.214 336 A C 2.013 179.644 177.584 0.077 0.000 1.187 336 A CA 1.336 53.417 52.037 0.072 0.000 0.614 336 A CB -0.340 18.688 19.000 0.048 0.000 0.826 336 A HN 0.318 nan 8.150 nan 0.000 0.442 337 K N -1.903 118.542 120.400 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 1.879 58.206 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 1.664 122.932 121.300 -0.053 0.000 2.476 338 W HA -0.002 4.658 4.660 0.000 0.000 0.281 338 W C 1.832 178.319 176.519 -0.053 0.000 1.230 338 W CA 0.788 58.083 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 0.226 119.023 118.700 0.162 0.000 2.309 339 N HA -0.210 4.530 4.740 0.000 0.000 0.182 339 N C 1.630 177.181 175.510 0.068 0.000 1.018 339 N CA 1.002 54.171 53.050 0.198 0.000 0.876 339 N CB -0.525 38.116 38.487 0.256 0.000 0.972 339 N HN 0.288 nan 8.380 nan 0.000 0.434 340 N N 0.602 119.286 118.700 -0.027 0.000 2.106 340 N HA -0.135 4.605 4.740 0.000 0.000 0.188 340 N C 1.657 177.014 175.510 -0.254 0.000 1.029 340 N CA 1.904 54.898 53.050 -0.092 0.000 0.848 340 N CB -0.174 38.281 38.487 -0.054 0.000 1.007 340 N HN 0.314 nan 8.380 nan 0.000 0.423 341 T N -0.485 113.856 114.554 -0.356 0.000 2.881 341 T HA -0.055 4.295 4.350 0.000 0.000 0.270 341 T C 2.260 176.594 174.700 -0.610 0.000 1.068 341 T CA 0.654 62.473 62.100 -0.469 0.000 1.131 341 T CB -0.402 68.115 68.868 -0.586 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.196 121.977 121.223 -0.735 0.000 2.027 342 L HA -0.024 4.316 4.340 0.000 0.000 0.206 342 L C 2.915 179.212 176.870 -0.955 0.000 1.074 342 L CA 1.936 56.281 54.840 -0.825 0.000 0.745 342 L CB -0.427 41.281 42.059 -0.584 0.000 0.898 342 L HN 0.443 nan 8.230 nan 0.000 0.433 343 K N -0.495 119.226 120.400 -1.131 0.000 2.288 343 K HA -0.160 4.160 4.320 0.000 0.000 0.201 343 K C 1.842 178.137 176.600 -0.509 0.000 1.048 343 K CA 1.021 56.702 56.287 -1.010 0.000 0.956 343 K CB -0.153 32.011 32.500 -0.558 0.000 0.746 343 K HN 0.364 nan 8.250 nan 0.000 0.461 344 Q N 0.962 120.515 119.800 -0.412 0.000 2.020 344 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 344 Q C 2.214 178.035 176.000 -0.298 0.000 0.974 344 Q CA 1.515 57.142 55.803 -0.294 0.000 0.829 344 Q CB -0.163 28.430 28.738 -0.242 0.000 0.894 344 Q HN 0.357 nan 8.270 nan 0.000 0.433 345 I N 0.873 121.265 120.570 -0.297 0.000 2.361 345 I HA -0.250 3.920 4.170 0.000 0.000 0.251 345 I C 2.328 178.340 176.117 -0.176 0.000 1.133 345 I CA 0.862 62.046 61.300 -0.192 0.000 1.413 345 I CB -0.374 37.547 38.000 -0.132 0.000 1.073 345 I HN 0.151 nan 8.210 nan 0.000 0.424 346 A N -0.125 122.532 122.820 -0.272 0.000 2.015 346 A HA -0.105 4.215 4.320 0.000 0.000 0.219 346 A C 2.120 179.535 177.584 -0.282 0.000 1.163 346 A CA 1.242 53.085 52.037 -0.324 0.000 0.646 346 A CB -0.465 18.198 19.000 -0.561 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 2.906 347 S HA 0.110 4.580 4.470 0.000 0.000 0.234 347 S C 0.777 175.005 174.600 -0.620 0.000 0.973 347 S CA 0.882 58.862 58.200 -0.367 0.000 1.036 347 S CB -0.457 62.538 63.200 -0.341 0.000 0.798 347 S HN 0.824 nan 8.310 nan 0.000 0.498 348 K N -0.887 119.243 120.400 -0.450 0.000 2.430 348 K HA 0.133 4.453 4.320 0.000 0.000 0.158 348 K C -0.319 176.164 176.600 -0.195 0.000 1.655 348 K CA -0.287 55.727 56.287 -0.455 0.000 1.051 348 K CB -0.701 31.421 32.500 -0.630 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.311 123.447 121.223 -0.145 0.000 2.492 349 L HA 0.142 4.482 4.340 0.000 0.000 0.280 349 L C 1.942 178.791 176.870 -0.035 0.000 1.240 349 L CA -0.195 54.605 54.840 -0.065 0.000 0.831 349 L CB 0.253 42.259 42.059 -0.088 0.000 1.100 349 L HN 0.281 nan 8.230 nan 0.000 0.505 350 R N 1.470 121.992 120.500 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 -0.007 0.000 0.775 350 R CA 2.774 58.917 56.100 0.072 0.000 0.624 350 R CB -0.922 29.436 30.300 0.097 0.000 0.780 350 R HN 0.845 nan 8.270 nan 0.000 0.363 351 E N 0.062 120.253 120.200 -0.015 0.000 2.253 351 E HA -0.218 4.132 4.350 0.000 0.000 0.202 351 E C -0.277 176.294 176.600 -0.048 0.000 1.014 351 E CA 1.451 57.842 56.400 -0.016 0.000 0.823 351 E CB 0.088 29.784 29.700 -0.006 0.000 0.736 351 E HN 0.359 nan 8.360 nan 0.000 0.478 352 Q N -2.136 117.608 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 0.000 0.000 0.282 352 Q C -0.591 175.430 176.000 0.035 0.000 1.163 352 Q CA 0.819 56.528 55.803 -0.156 0.000 0.581 352 Q CB -2.160 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 -1.414 118.454 119.950 -0.137 0.000 3.084 353 F HA -0.246 4.281 4.527 0.000 0.000 0.286 353 F C 0.980 176.740 175.800 -0.068 0.000 0.855 353 F CA 1.514 59.459 58.000 -0.091 0.000 1.091 353 F CB -0.882 38.064 39.000 -0.090 0.000 1.177 353 F HN 0.558 nan 8.300 nan 0.000 0.542 354 G N 1.694 110.562 108.800 0.113 0.000 2.257 354 G HA2 -0.127 3.833 3.960 0.000 0.000 0.235 354 G HA3 -0.127 3.833 3.960 0.000 0.000 0.235 354 G C 1.014 175.980 174.900 0.109 0.000 1.225 354 G CA 0.189 45.336 45.100 0.079 0.000 0.878 354 G HN 0.715 nan 8.290 nan 0.000 0.505 355 N N 1.117 119.871 118.700 0.089 0.000 2.137 355 N HA -0.138 4.602 4.740 0.000 0.000 0.190 355 N C 0.592 176.147 175.510 0.074 0.000 1.017 355 N CA 1.179 54.279 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 -0.920 117.817 118.700 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 0.070 0.000 0.958 356 N CB 1.113 39.644 38.487 0.074 0.000 1.570 356 N HN 0.236 nan 8.380 nan 0.000 0.601 357 K N -1.484 118.979 120.400 0.103 0.000 3.073 357 K HA 0.346 4.666 4.320 0.000 0.000 0.300 357 K C -1.539 175.152 176.600 0.153 0.000 1.082 357 K CA -0.755 55.602 56.287 0.117 0.000 0.803 357 K CB -0.096 32.439 32.500 0.058 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.456 116.083 114.554 0.121 0.000 2.761 358 T HA 0.410 4.760 4.350 0.000 0.000 0.296 358 T C -0.292 174.319 174.700 -0.148 0.000 0.934 358 T CA -0.307 61.759 62.100 -0.058 0.000 1.091 358 T CB -0.035 68.792 68.868 -0.069 0.000 0.896 358 T HN 0.306 nan 8.240 nan 0.000 0.515 359 I N 4.222 124.661 120.570 -0.218 0.000 2.339 359 I HA 0.411 4.581 4.170 0.000 0.000 0.290 359 I C -0.167 175.783 176.117 -0.278 0.000 0.994 359 I CA -0.386 60.766 61.300 -0.247 0.000 1.191 359 I CB 0.937 38.764 38.000 -0.288 0.000 1.343 359 I HN 0.569 nan 8.210 nan 0.000 0.458 360 I N 6.193 126.594 120.570 -0.283 0.000 2.433 360 I HA 0.369 4.539 4.170 0.000 0.000 0.292 360 I C -1.056 174.958 176.117 -0.171 0.000 1.001 360 I CA -0.620 60.571 61.300 -0.181 0.000 1.119 360 I CB 1.390 39.335 38.000 -0.091 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.731 125.799 119.950 0.198 0.000 2.361 361 F HA 0.511 5.038 4.527 0.000 0.000 0.364 361 F C 0.372 176.300 175.800 0.213 0.000 1.117 361 F CA -0.606 57.545 58.000 0.251 0.000 1.071 361 F CB 0.993 40.221 39.000 0.379 0.000 1.188 361 F HN 0.296 nan 8.300 nan 0.000 0.464 362 K N 1.270 121.887 120.400 0.362 0.000 2.312 362 K HA 0.495 4.815 4.320 0.000 0.000 0.236 362 K C -0.403 176.358 176.600 0.268 0.000 1.079 362 K CA -1.065 55.372 56.287 0.249 0.000 0.900 362 K CB 1.902 34.490 32.500 0.146 0.000 1.297 362 K HN 0.445 nan 8.250 nan 0.000 0.498 363 Q N 0.233 120.148 119.800 0.193 0.000 2.385 363 Q HA 0.225 4.565 4.340 0.000 0.000 0.262 363 Q C -0.631 175.414 176.000 0.076 0.000 1.050 363 Q CA -0.431 55.466 55.803 0.157 0.000 0.903 363 Q CB 2.004 30.856 28.738 0.191 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.209 115.516 115.700 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 0.186 58.400 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 3.044 118.760 115.700 0.027 0.000 2.387 365 S HA 0.323 4.793 4.470 0.000 0.000 0.226 365 S C 0.957 175.573 174.600 0.026 0.000 1.026 365 S CA 0.560 58.777 58.200 0.028 0.000 0.972 365 S CB -0.304 62.909 63.200 0.021 0.000 0.814 365 S HN 1.157 nan 8.310 nan 0.000 0.477 366 G N -1.400 107.415 108.800 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 1.002 nan 8.290 nan 0.000 0.540 367 G N -0.885 107.929 108.800 0.022 0.000 2.373 367 G HA2 0.419 4.379 3.960 0.000 0.000 0.634 367 G HA3 0.419 4.379 3.960 0.000 0.000 0.634 367 G C -0.688 174.230 174.900 0.030 0.000 1.267 367 G CA 0.260 45.373 45.100 0.021 0.000 1.008 367 G HN 1.247 nan 8.290 nan 0.000 0.497 368 D N 1.059 121.477 120.400 0.031 0.000 2.515 368 D HA 0.258 4.898 4.640 0.000 0.000 0.230 368 D C -0.969 175.380 176.300 0.082 0.000 1.181 368 D CA 0.175 54.202 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 0.722 178.221 177.300 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 -1.072 119.315 120.200 0.312 0.000 2.204 370 E HA -0.131 4.219 4.350 0.000 0.000 0.195 370 E C 1.750 178.384 176.600 0.057 0.000 0.990 370 E CA 0.879 57.346 56.400 0.113 0.000 0.821 370 E CB -0.728 29.022 29.700 0.083 0.000 0.750 370 E HN 0.216 nan 8.360 nan 0.000 0.477 371 I N -0.417 120.199 120.570 0.076 0.000 2.494 371 I HA -0.079 4.091 4.170 0.000 0.000 0.250 371 I C 1.900 178.049 176.117 0.054 0.000 1.112 371 I CA 0.588 61.918 61.300 0.051 0.000 1.438 371 I CB -0.651 37.372 38.000 0.038 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.721 120.680 119.914 0.075 0.000 2.970 372 V HA -0.063 4.057 4.120 0.000 0.000 0.260 372 V C 1.044 177.203 176.094 0.108 0.000 1.100 372 V CA 1.325 63.672 62.300 0.078 0.000 1.122 372 V CB -1.102 30.768 31.823 0.079 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.394 111.239 114.554 0.132 0.000 2.906 373 T HA 0.418 4.768 4.350 0.000 0.000 0.295 373 T C -0.471 174.326 174.700 0.162 0.000 1.075 373 T CA -0.608 61.592 62.100 0.166 0.000 1.005 373 T CB 1.638 70.629 68.868 0.206 0.000 1.136 373 T HN 0.206 nan 8.240 nan 0.000 0.498 374 H N 1.627 120.783 119.070 0.143 0.000 3.356 374 H HA 0.449 5.005 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 55.993 56.048 0.183 0.000 1.547 374 H CB -0.929 28.953 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.216 120.808 115.700 -0.179 0.000 2.562 375 S HA 0.517 4.987 4.470 0.000 0.000 0.275 375 S C -0.758 173.691 174.600 -0.251 0.000 1.281 375 S CA -0.331 57.589 58.200 -0.467 0.000 1.045 375 S CB 0.329 63.102 63.200 -0.712 0.000 0.962 375 S HN 0.609 nan 8.310 nan 0.000 0.503 376 F N -0.677 119.059 119.950 -0.358 0.000 2.773 376 F HA 0.502 5.029 4.527 0.000 0.000 0.314 376 F C -1.097 174.580 175.800 -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 39.887 39.000 -0.360 0.000 1.323 376 F HN 0.411 nan 8.300 nan 0.000 0.457 377 N N 1.484 120.139 118.700 -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 52.772 53.050 -0.302 0.000 0.935 377 N CB 1.312 39.544 38.487 -0.425 0.000 1.132 377 N HN 0.883 nan 8.380 nan 0.000 0.511 378 C N 3.064 122.305 119.300 -0.098 0.000 2.273 378 C HA 0.579 5.039 4.460 0.000 0.000 0.328 378 C C 1.539 176.525 174.990 -0.006 0.000 1.275 378 C CA 0.446 59.397 59.018 -0.111 0.000 1.704 378 C CB -1.050 26.317 27.740 -0.621 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.338 113.135 108.800 -0.005 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 1.271 176.200 174.900 0.048 0.000 1.018 379 G CA 1.275 46.392 45.100 0.028 0.000 0.855 379 G HN 2.705 nan 8.290 nan 0.000 0.507 380 G N -1.712 107.105 108.800 0.028 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 -0.072 0.000 1.053 380 G CA 0.789 45.897 45.100 0.013 0.000 0.625 380 G HN 0.943 nan 8.290 nan 0.000 0.511 381 E N 0.071 120.276 120.200 0.009 0.000 2.349 381 E HA 0.567 4.917 4.350 0.000 0.000 0.262 381 E C -0.619 175.952 176.600 -0.047 0.000 1.088 381 E CA -0.487 55.947 56.400 0.056 0.000 0.899 381 E CB 0.498 30.291 29.700 0.154 0.000 1.044 381 E HN 0.210 nan 8.360 nan 0.000 0.420 382 F N 1.481 121.472 119.950 0.069 0.000 2.361 382 F HA 0.256 4.783 4.527 0.000 0.000 0.364 382 F C -0.033 175.755 175.800 -0.020 0.000 1.120 382 F CA -0.507 57.511 58.000 0.030 0.000 1.102 382 F CB 0.366 39.415 39.000 0.082 0.000 1.183 382 F HN 0.211 nan 8.300 nan 0.000 0.476 383 F N 2.811 122.482 119.950 -0.465 0.000 2.399 383 F HA 0.380 4.907 4.527 0.000 0.000 0.334 383 F C -0.601 174.872 175.800 -0.545 0.000 1.097 383 F CA -1.098 56.567 58.000 -0.559 0.000 1.076 383 F CB 0.828 39.118 39.000 -1.183 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.738 121.977 120.300 -0.102 0.000 2.646 384 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 384 Y C -0.400 175.539 175.900 0.065 0.000 1.004 384 Y CA -0.949 57.139 58.100 -0.020 0.000 1.301 384 Y CB 1.174 39.618 38.460 -0.026 0.000 1.093 384 Y HN 0.450 nan 8.280 nan 0.000 0.530 385 C N 3.590 123.025 119.300 0.225 0.000 2.394 385 C HA 0.222 4.682 4.460 0.000 0.000 0.362 385 C C 0.652 175.785 174.990 0.240 0.000 1.268 385 C CA -0.788 58.403 59.018 0.288 0.000 1.828 385 C CB -0.932 27.075 27.740 0.445 0.000 2.442 385 C HN 0.758 nan 8.230 nan 0.000 0.549 386 N N 2.240 121.051 118.700 0.185 0.000 2.431 386 N HA 0.011 4.751 4.740 0.000 0.000 0.265 386 N C 0.747 176.337 175.510 0.135 0.000 1.184 386 N CA 0.281 53.421 53.050 0.149 0.000 0.943 386 N CB 0.795 39.350 38.487 0.113 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.195 116.992 115.700 0.160 0.000 2.575 387 S HA 0.052 4.522 4.470 0.000 0.000 0.237 387 S C 1.124 175.817 174.600 0.154 0.000 0.975 387 S CA -0.403 57.882 58.200 0.141 0.000 0.960 387 S CB -0.266 63.091 63.200 0.262 0.000 0.822 387 S HN 0.472 nan 8.310 nan 0.000 0.472 388 T N 2.941 117.576 114.554 0.135 0.000 2.760 388 T HA -0.199 4.151 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 1.845 64.027 62.100 0.136 0.000 1.139 388 T CB -0.361 68.565 68.868 0.097 0.000 0.855 388 T HN 0.610 nan 8.240 nan 0.000 0.471 389 Q N -0.168 119.637 119.800 0.008 0.000 2.436 389 Q HA 0.171 4.511 4.340 0.000 0.000 0.209 389 Q C 1.982 177.890 176.000 -0.153 0.000 0.965 389 Q CA 0.556 56.331 55.803 -0.047 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 -1.325 119.695 121.223 -0.338 0.000 2.357 390 L HA 0.109 4.449 4.340 0.000 0.000 0.211 390 L C 0.088 176.587 176.870 -0.618 0.000 1.075 390 L CA 0.236 54.587 54.840 -0.815 0.000 0.830 390 L CB 0.428 41.505 42.059 -1.636 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.197 120.215 119.950 0.113 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 57.459 58.000 0.192 0.000 1.209 391 F CB 0.192 39.288 39.000 0.161 0.000 1.460 391 F HN -0.103 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 0.370 5.110 4.740 0.000 0.000 0.220 392 N C -1.344 174.268 175.510 0.171 0.000 1.428 392 N CA -0.020 53.162 53.050 0.220 0.000 0.748 392 N CB 0.709 39.280 38.487 0.141 0.000 1.484 392 N HN 0.318 nan 8.380 nan 0.000 0.578 393 S N -0.266 115.561 115.700 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 -0.056 0.000 1.159 393 S CA -0.775 57.446 58.200 0.035 0.000 0.815 393 S CB 1.851 65.088 63.200 0.061 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 -0.408 0.000 2.912 394 T HA 0.746 5.096 4.350 0.000 0.000 0.299 394 T C -1.622 172.630 174.700 -0.747 0.000 1.052 394 T CA -0.440 61.404 62.100 -0.426 0.000 0.996 394 T CB 0.803 69.474 68.868 -0.329 0.000 1.070 394 T HN 0.710 nan 8.240 nan 0.000 0.465 395 W N 0.710 121.756 121.300 -0.423 0.000 3.018 395 W HA 0.805 5.465 4.660 0.000 0.000 0.382 395 W C -1.373 174.713 176.519 -0.721 0.000 1.161 395 W CA -0.952 56.170 57.345 -0.371 0.000 1.144 395 W CB 0.806 30.173 29.460 -0.155 0.000 1.499 395 W HN 0.558 nan 8.180 nan 0.000 0.596 396 F N 0.000 120.086 119.950 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