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 3dno_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 1.768 117.459 115.700 -0.014 0.000 2.481 199 S HA 0.468 4.938 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 -0.729 57.462 58.200 -0.014 0.000 1.078 199 S CB 0.405 63.597 63.200 -0.013 0.000 0.916 199 S HN 0.906 nan 8.310 nan 0.000 0.495 200 V N 1.925 121.829 119.914 -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 0.980 32.791 31.823 -0.019 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.465 124.024 120.570 -0.019 0.000 2.478 201 I HA 0.386 4.556 4.170 0.000 0.000 0.287 201 I C -0.289 175.817 176.117 -0.017 0.000 1.042 201 I CA -0.300 60.990 61.300 -0.016 0.000 1.067 201 I CB 2.526 40.517 38.000 -0.015 0.000 1.233 201 I HN 0.689 nan 8.210 nan 0.000 0.431 202 T N 5.763 120.308 114.554 -0.014 0.000 3.016 202 T HA 0.343 4.693 4.350 0.000 0.000 0.335 202 T C -0.131 174.563 174.700 -0.010 0.000 1.176 202 T CA -0.481 61.611 62.100 -0.013 0.000 0.987 202 T CB 0.242 69.102 68.868 -0.012 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.232 121.026 119.800 -0.010 0.000 2.193 203 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 203 Q C 0.189 176.187 176.000 -0.004 0.000 0.959 203 Q CA -0.993 54.807 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 0.660 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 -0.239 177.348 177.584 0.004 0.000 1.715 204 A CA -0.397 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 4.873 124.174 119.300 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 58.765 59.018 0.006 0.000 1.416 205 C CB -1.175 26.566 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 0.102 176.725 176.600 0.039 0.000 1.157 207 K CA -0.354 55.955 56.287 0.036 0.000 1.048 207 K CB -0.267 32.251 32.500 0.029 0.000 1.498 207 K HN 0.260 nan 8.250 nan 0.000 0.344 208 V N 1.027 120.970 119.914 0.049 0.000 3.211 208 V HA 0.429 4.549 4.120 0.000 0.000 0.319 208 V C -0.423 175.712 176.094 0.069 0.000 1.096 208 V CA -0.657 61.676 62.300 0.055 0.000 1.029 208 V CB 1.984 33.845 31.823 0.063 0.000 1.137 208 V HN 0.706 nan 8.190 nan 0.000 0.453 209 S N 2.823 118.567 115.700 0.074 0.000 2.530 209 S HA 0.517 4.987 4.470 0.000 0.000 0.322 209 S C -0.877 173.798 174.600 0.126 0.000 1.085 209 S CA -0.374 57.873 58.200 0.077 0.000 1.096 209 S CB 1.000 64.221 63.200 0.036 0.000 0.988 209 S HN 0.601 nan 8.310 nan 0.000 0.466 210 F N 3.736 123.667 119.950 -0.032 0.000 2.424 210 F HA 0.425 4.952 4.527 -0.000 0.000 0.356 210 F C 0.288 176.063 175.800 -0.041 0.000 1.110 210 F CA -1.040 56.938 58.000 -0.037 0.000 1.161 210 F CB 0.546 39.514 39.000 -0.054 0.000 1.115 210 F HN 0.796 nan 8.300 nan 0.000 0.507 211 E N 7.551 127.419 120.200 -0.552 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 53.779 56.400 -0.499 0.000 0.759 211 E CB 1.611 31.167 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 62.435 63.100 -0.394 0.000 0.776 212 P CB 0.681 32.213 31.700 -0.280 0.000 0.889 213 I N 6.148 126.589 120.570 -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 -0.391 176.673 177.300 -0.392 0.000 1.185 214 P CA 0.201 63.136 63.100 -0.276 0.000 0.763 214 P CB 0.076 31.606 31.700 -0.284 0.000 0.776 215 I N 0.833 121.204 120.570 -0.331 0.000 2.336 215 I HA 0.422 4.592 4.170 0.000 0.000 0.292 215 I C -0.211 175.684 176.117 -0.370 0.000 0.991 215 I CA -0.705 60.368 61.300 -0.379 0.000 1.227 215 I CB 0.934 38.746 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 0.398 4.954 4.556 0.000 0.000 0.322 216 H C -1.382 173.769 175.328 -0.297 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 1.668 122.058 120.300 0.149 0.000 2.356 217 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 217 Y C 0.320 176.267 175.900 0.078 0.000 0.958 217 Y CA -0.266 57.887 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 1.411 120.136 118.600 0.209 0.000 2.464 218 c HA 0.808 5.378 4.570 0.000 0.000 0.398 218 c C 0.651 174.822 174.090 0.134 0.000 1.451 218 c CA -1.178 55.233 56.329 0.136 0.000 1.986 218 c CB 0.623 43.186 42.510 0.088 0.000 2.004 218 c HN 0.900 nan 8.230 nan 0.000 0.530 219 A N 2.554 125.436 122.820 0.105 0.000 2.524 219 A HA 0.417 4.737 4.320 0.000 0.000 0.250 219 A C -1.970 175.680 177.584 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 18.473 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 0.421 177.829 177.300 0.180 0.000 1.378 220 P CA 0.854 63.992 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 4.268 127.190 122.820 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 0.955 53.114 52.037 0.204 0.000 0.717 221 A CB -2.207 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 -1.544 107.376 108.800 0.201 0.000 3.263 222 G HA2 0.455 4.415 3.960 0.000 0.000 0.246 222 G HA3 0.455 4.415 3.960 0.000 0.000 0.246 222 G C -0.213 174.588 174.900 -0.166 0.000 0.982 222 G CA 0.652 45.760 45.100 0.013 0.000 1.897 222 G HN 0.653 nan 8.290 nan 0.000 0.624 223 F N -0.645 119.315 119.950 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 -1.018 56.992 58.000 0.017 0.000 0.962 223 F CB 2.188 41.199 39.000 0.019 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.269 124.220 122.820 0.219 0.000 2.486 224 A HA 0.779 5.099 4.320 0.000 0.000 0.300 224 A C -1.290 176.366 177.584 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 1.774 122.400 120.570 0.094 0.000 2.395 225 I HA 0.232 4.402 4.170 0.000 0.000 0.289 225 I C -0.913 175.239 176.117 0.058 0.000 1.023 225 I CA -0.408 60.940 61.300 0.080 0.000 1.350 225 I CB 1.202 39.250 38.000 0.080 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.622 128.877 121.223 0.054 0.000 2.324 226 L HA 0.307 4.647 4.340 0.000 0.000 0.274 226 L C 0.092 176.979 176.870 0.028 0.000 1.012 226 L CA -0.158 54.702 54.840 0.033 0.000 0.859 226 L CB 0.982 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 2.780 123.188 120.400 0.013 0.000 2.297 227 K HA 0.221 4.541 4.320 0.000 0.000 0.286 227 K C -0.455 176.131 176.600 -0.023 0.000 1.053 227 K CA -0.405 55.884 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 5.051 123.639 118.600 -0.020 0.000 2.415 228 c HA 0.268 4.838 4.570 0.000 0.000 0.369 228 c C 0.647 174.691 174.090 -0.077 0.000 1.279 228 c CA -0.544 55.713 56.329 -0.119 0.000 1.886 228 c CB -1.153 41.194 42.510 -0.272 0.000 2.468 228 c HN 0.996 nan 8.230 nan 0.000 0.553 229 N N 2.821 121.463 118.700 -0.096 0.000 2.336 229 N HA 0.028 4.768 4.740 0.000 0.000 0.189 229 N C 0.087 175.567 175.510 -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 2.524 121.172 118.700 -0.086 0.000 2.418 230 N HA -0.089 4.651 4.740 0.000 0.000 0.277 230 N C 0.997 176.529 175.510 0.036 0.000 1.317 230 N CA 0.233 53.255 53.050 -0.046 0.000 0.922 230 N CB 0.526 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 1.445 121.861 120.400 0.027 0.000 2.189 231 K HA -0.154 4.166 4.320 0.000 0.000 0.207 231 K C 0.107 176.749 176.600 0.069 0.000 1.046 231 K CA 1.529 57.839 56.287 0.040 0.000 0.928 231 K CB -0.188 32.327 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 -0.945 173.871 174.700 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 0.142 nan 8.240 nan 0.000 0.538 233 F N 3.778 123.738 119.950 0.016 0.000 2.538 233 F HA 0.360 4.887 4.527 0.000 0.000 0.371 233 F C 0.452 176.273 175.800 0.035 0.000 1.087 233 F CA -1.445 56.567 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 4.703 123.382 118.700 -0.035 0.000 2.898 234 N HA 0.437 5.177 4.740 0.000 0.000 0.245 234 N C 0.450 175.753 175.510 -0.344 0.000 1.185 234 N CA 0.549 53.508 53.050 -0.150 0.000 0.879 234 N CB 0.371 38.877 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 -0.338 3.622 3.960 0.000 0.000 0.310 235 G HA3 -0.338 3.622 3.960 0.000 0.000 0.310 235 G C -0.096 174.504 174.900 -0.500 0.000 1.183 235 G CA 0.639 45.468 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 1.306 63.383 62.100 -0.039 0.000 1.094 236 T CB 1.088 69.959 68.868 0.004 0.000 0.968 236 T HN 2.404 nan 8.240 nan 0.000 0.521 237 G N 2.356 111.265 108.800 0.181 0.000 2.339 237 G HA2 0.285 4.245 3.960 0.000 0.000 0.381 237 G HA3 0.285 4.245 3.960 0.000 0.000 0.381 237 G C -3.157 171.896 174.900 0.255 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 0.436 177.712 177.300 -0.039 0.000 1.470 238 P CA -0.167 62.964 63.100 0.053 0.000 1.001 238 P CB 0.521 32.239 31.700 0.032 0.000 1.332 239 c N 4.553 123.044 118.600 -0.182 0.000 2.633 239 c HA 0.088 4.658 4.570 0.000 0.000 0.415 239 c C 2.190 176.131 174.090 -0.248 0.000 1.393 239 c CA 0.655 56.700 56.329 -0.475 0.000 1.700 239 c CB -0.902 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 3.173 117.602 114.554 -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 2.099 120.722 118.700 -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 39.092 38.487 -0.082 0.000 1.115 241 N HN 0.417 nan 8.380 nan 0.000 0.481 242 V N 2.183 122.039 119.914 -0.097 0.000 3.120 242 V HA 0.776 4.896 4.120 0.000 0.000 0.303 242 V C -1.408 174.654 176.094 -0.053 0.000 1.238 242 V CA -0.448 61.798 62.300 -0.090 0.000 1.008 242 V CB 2.119 33.879 31.823 -0.105 0.000 1.064 242 V HN 0.844 nan 8.190 nan 0.000 0.434 243 S N 2.189 117.866 115.700 -0.038 0.000 2.550 243 S HA 0.605 5.075 4.470 0.000 0.000 0.270 243 S C -0.679 173.916 174.600 -0.009 0.000 1.145 243 S CA -0.660 57.527 58.200 -0.022 0.000 0.852 243 S CB 1.645 64.832 63.200 -0.022 0.000 1.119 243 S HN 0.923 nan 8.310 nan 0.000 0.465 244 T N 1.995 116.548 114.554 -0.002 0.000 2.919 244 T HA 0.576 4.926 4.350 0.000 0.000 0.302 244 T C 0.208 174.914 174.700 0.011 0.000 1.031 244 T CA -0.181 61.925 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 1.293 nan 8.240 nan 0.000 0.540 245 V N 1.647 121.573 119.914 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 -1.012 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 0.807 120.620 119.800 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 1.614 57.435 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 -1.511 117.107 118.600 0.030 0.000 3.086 247 c HA 0.423 4.993 4.570 0.000 0.000 0.311 247 c C 1.424 175.554 174.090 0.067 0.000 1.260 247 c CA -0.410 55.949 56.329 0.050 0.000 1.426 247 c CB 1.156 43.663 42.510 -0.005 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.128 114.513 114.554 0.145 0.000 2.472 248 T HA -0.011 4.339 4.350 0.000 0.000 0.249 248 T C 0.454 175.315 174.700 0.268 0.000 1.205 248 T CA 2.208 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 1.096 nan 8.240 nan 0.000 0.393 249 H N -0.880 118.240 119.070 0.084 0.000 2.849 249 H HA 0.423 4.979 4.556 -0.000 0.000 0.271 249 H C -0.193 175.298 175.328 0.271 0.000 1.461 249 H CA -0.850 55.246 56.048 0.079 0.000 1.146 249 H CB 0.789 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 0.454 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 -0.008 174.733 174.900 -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 1.931 122.328 120.570 -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 7.918 128.351 120.500 -0.112 0.000 2.205 252 R HA 0.277 4.617 4.340 0.000 0.000 0.342 252 R C -2.153 174.124 176.300 -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 31.077 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 -0.625 176.710 177.300 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 32.285 31.700 0.067 0.000 1.730 254 V N 4.853 124.798 119.914 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 2.010 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 5.689 125.683 119.914 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 0.119 0.000 0.925 255 V CB 1.257 33.154 31.823 0.123 0.000 0.985 255 V HN 1.161 nan 8.190 nan 0.000 0.466 256 S N 2.615 118.381 115.700 0.111 0.000 2.645 256 S HA 0.580 5.050 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 1.798 65.106 63.200 0.179 0.000 1.091 256 S HN 0.877 nan 8.310 nan 0.000 0.466 257 T N -1.353 113.291 114.554 0.149 0.000 2.950 257 T HA 0.628 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 -0.024 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 1.639 nan 8.240 nan 0.000 0.514 258 Q N -0.448 119.429 119.800 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 1.587 57.438 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 0.866 122.168 121.223 0.132 0.000 2.491 259 L HA 0.541 4.881 4.340 0.000 0.000 0.267 259 L C -0.516 176.390 176.870 0.061 0.000 0.971 259 L CA -0.822 54.033 54.840 0.025 0.000 0.857 259 L CB 1.628 43.494 42.059 -0.322 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.693 125.947 121.223 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 0.047 0.000 0.839 260 L CB 0.777 42.862 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.781 124.012 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 0.000 0.000 0.261 261 L C 0.247 177.106 176.870 -0.019 0.000 1.021 261 L CA -1.120 53.707 54.840 -0.021 0.000 0.823 261 L CB 1.412 43.438 42.059 -0.056 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 -0.161 175.338 175.510 -0.019 0.000 1.059 262 N CA 1.121 54.152 53.050 -0.033 0.000 0.720 262 N CB -0.774 37.684 38.487 -0.049 0.000 0.983 262 N HN 0.970 nan 8.380 nan 0.000 0.544 263 G N -1.930 106.869 108.800 -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 44.989 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.795 114.947 115.700 0.071 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 -0.224 63.082 63.200 0.176 0.000 0.937 264 S HN 0.365 nan 8.310 nan 0.000 0.492 265 L N 3.284 124.537 121.223 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 0.723 nan 8.230 nan 0.000 0.461 266 A N 0.103 122.937 122.820 0.022 0.000 2.331 266 A HA 0.268 4.588 4.320 0.000 0.000 0.283 266 A C 0.730 178.326 177.584 0.021 0.000 1.142 266 A CA -0.440 51.612 52.037 0.024 0.000 0.812 266 A CB 0.275 19.287 19.000 0.020 0.000 1.074 266 A HN 0.888 nan 8.150 nan 0.000 0.497 267 E N 1.152 121.366 120.200 0.024 0.000 2.442 267 E HA -0.019 4.331 4.350 0.000 0.000 0.195 267 E C 0.449 177.060 176.600 0.018 0.000 1.030 267 E CA 0.472 56.884 56.400 0.020 0.000 0.869 267 E CB 0.283 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 0.944 121.158 120.200 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 -0.964 175.644 176.600 0.014 0.000 0.953 269 E CA -0.756 55.659 56.400 0.025 0.000 0.810 269 E CB 2.432 32.167 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.806 121.713 119.914 -0.012 0.000 2.529 270 V HA 0.099 4.219 4.120 0.000 0.000 0.292 270 V C -0.275 175.820 176.094 0.003 0.000 1.028 270 V CA -0.022 62.260 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 6.707 126.633 119.914 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 33.566 31.823 0.052 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.202 122.826 120.570 0.090 0.000 2.750 272 I HA 0.855 5.025 4.170 0.000 0.000 0.308 272 I C -0.435 175.806 176.117 0.206 0.000 1.016 272 I CA -0.949 60.434 61.300 0.137 0.000 1.098 272 I CB 2.139 40.251 38.000 0.186 0.000 1.279 272 I HN 0.524 nan 8.210 nan 0.000 0.454 273 R N 1.943 122.530 120.500 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 55.540 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 0.646 115.995 115.700 -0.584 0.000 2.547 274 S HA 0.240 4.710 4.470 0.000 0.000 0.270 274 S C 0.424 174.708 174.600 -0.528 0.000 1.150 274 S CA -0.710 57.060 58.200 -0.716 0.000 0.850 274 S CB 1.864 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 2.258 121.981 119.914 -0.318 0.000 2.358 275 V HA 0.154 4.274 4.120 0.000 0.000 0.246 275 V C 0.870 176.874 176.094 -0.150 0.000 1.047 275 V CA 1.426 63.620 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 -1.159 117.421 118.700 -0.201 0.000 2.599 276 N HA 0.245 4.985 4.740 0.000 0.000 0.283 276 N C -0.238 175.213 175.510 -0.097 0.000 1.160 276 N CA -0.425 52.578 53.050 -0.078 0.000 0.869 276 N CB 1.213 39.681 38.487 -0.031 0.000 1.448 276 N HN 0.074 nan 8.380 nan 0.000 0.535 277 F N 0.720 120.671 119.950 0.001 0.000 2.546 277 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 277 F C 2.132 177.935 175.800 0.004 0.000 1.120 277 F CA 0.849 58.851 58.000 0.003 0.000 1.456 277 F CB 0.234 39.238 39.000 0.007 0.000 1.088 277 F HN 0.369 nan 8.300 nan 0.000 0.572 278 T N -2.069 112.580 114.554 0.159 0.000 2.894 278 T HA -0.113 4.237 4.350 0.000 0.000 0.258 278 T C 0.604 175.336 174.700 0.054 0.000 1.043 278 T CA 0.562 62.719 62.100 0.096 0.000 1.141 278 T CB -0.254 68.659 68.868 0.075 0.000 0.873 278 T HN -0.025 nan 8.240 nan 0.000 0.449 279 D N 2.685 123.103 120.400 0.031 0.000 2.342 279 D HA 0.044 4.684 4.640 0.000 0.000 0.260 279 D C 1.041 177.344 176.300 0.005 0.000 1.278 279 D CA -0.404 53.603 54.000 0.011 0.000 0.910 279 D CB 0.248 41.046 40.800 -0.003 0.000 1.079 279 D HN 0.174 nan 8.370 nan 0.000 0.496 280 N N 3.637 122.344 118.700 0.013 0.000 2.430 280 N HA -0.214 4.526 4.740 0.000 0.000 0.186 280 N C 1.391 176.901 175.510 -0.001 0.000 1.032 280 N CA 1.276 54.333 53.050 0.012 0.000 0.893 280 N CB -0.422 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 -0.149 122.667 122.820 -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 0.370 52.400 52.037 -0.012 0.000 0.692 281 A CB -0.248 18.746 19.000 -0.010 0.000 0.799 281 A HN 0.295 nan 8.150 nan 0.000 0.458 282 K N 1.291 121.668 120.400 -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 3.116 117.625 114.554 -0.074 0.000 2.946 283 T HA 0.071 4.421 4.350 0.000 0.000 0.311 283 T C 0.477 175.111 174.700 -0.110 0.000 1.063 283 T CA 0.238 62.297 62.100 -0.069 0.000 1.139 283 T CB 0.137 68.973 68.868 -0.053 0.000 0.994 283 T HN 0.341 nan 8.240 nan 0.000 0.547 284 I N 3.604 124.127 120.570 -0.079 0.000 2.410 284 I HA 0.401 4.571 4.170 0.000 0.000 0.286 284 I C -0.011 176.087 176.117 -0.032 0.000 1.009 284 I CA -0.675 60.572 61.300 -0.089 0.000 1.111 284 I CB 1.289 39.282 38.000 -0.011 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.383 126.930 120.570 -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 60.411 61.300 -0.006 0.000 1.297 285 I CB 1.793 39.783 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 4.243 124.051 119.800 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 30.170 28.738 0.021 0.000 1.236 287 Q HN 0.699 nan 8.270 nan 0.000 0.444 288 L N 3.327 124.542 121.223 -0.014 0.000 2.439 288 L HA 0.181 4.521 4.340 0.000 0.000 0.261 288 L C 1.157 178.009 176.870 -0.029 0.000 1.153 288 L CA -0.567 54.249 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 0.099 118.771 118.700 -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 0.901 53.931 53.050 -0.032 0.000 0.848 289 N CB 0.325 38.785 38.487 -0.045 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.183 114.348 114.554 -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 1.317 117.013 115.700 -0.008 0.000 2.585 291 S HA 0.503 4.973 4.470 0.000 0.000 0.273 291 S C 0.045 174.652 174.600 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 1.943 121.876 119.914 0.032 0.000 3.001 292 V HA 0.497 4.617 4.120 0.000 0.000 0.314 292 V C -0.394 175.714 176.094 0.024 0.000 1.099 292 V CA -0.942 61.398 62.300 0.066 0.000 0.989 292 V CB 2.052 33.993 31.823 0.197 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.932 122.137 120.200 0.008 0.000 2.207 293 E HA 0.686 5.036 4.350 0.000 0.000 0.270 293 E C -1.041 175.519 176.600 -0.066 0.000 0.927 293 E CA -0.596 55.785 56.400 -0.032 0.000 0.799 293 E CB 3.010 32.696 29.700 -0.024 0.000 1.172 293 E HN 0.645 nan 8.360 nan 0.000 0.404 294 I N 2.593 123.103 120.570 -0.100 0.000 2.517 294 I HA 0.297 4.467 4.170 0.000 0.000 0.280 294 I C -1.718 174.335 176.117 -0.108 0.000 1.061 294 I CA -0.724 60.497 61.300 -0.131 0.000 1.091 294 I CB 0.692 38.564 38.000 -0.214 0.000 1.205 294 I HN 0.413 nan 8.210 nan 0.000 0.459 295 N N 6.748 125.414 118.700 -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 -0.254 52.781 53.050 -0.025 0.000 0.941 295 N CB 1.501 39.990 38.487 0.003 0.000 1.123 295 N HN 0.438 nan 8.380 nan 0.000 0.486 296 c N 0.333 118.935 118.600 0.005 0.000 2.994 296 c HA 0.855 5.425 4.570 0.000 0.000 0.304 296 c C -0.154 173.970 174.090 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 44.115 42.510 0.019 0.000 2.001 296 c HN 0.850 nan 8.230 nan 0.000 0.471 297 T N -1.643 112.990 114.554 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 0.183 109.142 108.800 0.265 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 -1.901 117.263 119.070 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 -1.420 54.715 56.048 0.145 0.000 1.131 330 H CB 1.396 31.209 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.246 121.036 118.600 0.317 0.000 2.446 331 c HA 0.515 5.085 4.570 0.000 0.000 0.329 331 c C -0.661 173.491 174.090 0.104 0.000 1.166 331 c CA -0.796 55.654 56.329 0.201 0.000 1.341 331 c CB -0.254 42.364 42.510 0.179 0.000 1.970 331 c HN 1.027 nan 8.230 nan 0.000 0.452 332 N N 2.878 121.617 118.700 0.065 0.000 2.321 332 N HA 0.782 5.522 4.740 0.000 0.000 0.299 332 N C -0.989 174.493 175.510 -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 39.894 38.487 -0.015 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.760 121.278 120.570 -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 -0.755 60.484 61.300 -0.101 0.000 1.053 333 I CB 2.116 39.984 38.000 -0.220 0.000 1.241 333 I HN 0.604 nan 8.210 nan 0.000 0.421 334 S N 6.654 122.346 115.700 -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 -0.098 58.113 58.200 0.018 0.000 1.074 334 S CB 0.657 63.876 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.910 123.434 120.500 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 1.562 57.700 56.100 0.063 0.000 0.960 335 R CB -0.512 29.810 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 -0.099 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 1.338 53.418 52.037 0.072 0.000 0.614 336 A CB -0.341 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 -1.904 118.541 120.400 0.075 0.000 2.044 337 K HA -0.242 4.078 4.320 0.000 0.000 0.210 337 K C 1.799 178.449 176.600 0.082 0.000 1.049 337 K CA 1.880 58.207 56.287 0.066 0.000 0.927 337 K CB -0.268 32.275 32.500 0.073 0.000 0.713 337 K HN 0.685 nan 8.250 nan 0.000 0.443 338 W N 1.660 122.928 121.300 -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 0.787 58.082 57.345 -0.083 0.000 1.287 338 W CB -0.130 29.256 29.460 -0.123 0.000 1.108 338 W HN 0.126 nan 8.180 nan 0.000 0.567 339 N N 0.225 119.022 118.700 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 1.000 54.169 53.050 0.198 0.000 0.876 339 N CB -0.524 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 0.604 119.288 118.700 -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 1.906 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 0.314 nan 8.380 nan 0.000 0.423 341 T N -0.482 113.858 114.554 -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 0.656 62.475 62.100 -0.469 0.000 1.131 341 T CB -0.402 68.114 68.868 -0.586 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.195 121.977 121.223 -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 -0.824 0.000 0.745 342 L CB -0.427 41.282 42.059 -0.584 0.000 0.898 342 L HN 0.443 nan 8.230 nan 0.000 0.433 343 K N -0.495 119.227 120.400 -1.130 0.000 2.288 343 K HA -0.160 4.160 4.320 0.000 0.000 0.201 343 K C 1.843 178.137 176.600 -0.509 0.000 1.048 343 K CA 1.020 56.701 56.287 -1.011 0.000 0.956 343 K CB -0.154 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 0.963 120.516 119.800 -0.412 0.000 2.020 344 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 344 Q C 2.214 178.036 176.000 -0.298 0.000 0.974 344 Q CA 1.516 57.143 55.803 -0.294 0.000 0.829 344 Q CB -0.164 28.429 28.738 -0.242 0.000 0.894 344 Q HN 0.357 nan 8.270 nan 0.000 0.433 345 I N 0.874 121.266 120.570 -0.297 0.000 2.361 345 I HA -0.251 3.919 4.170 0.000 0.000 0.251 345 I C 2.329 178.340 176.117 -0.176 0.000 1.133 345 I CA 0.862 62.047 61.300 -0.192 0.000 1.413 345 I CB -0.375 37.546 38.000 -0.132 0.000 1.073 345 I HN 0.151 nan 8.210 nan 0.000 0.424 346 A N -0.124 122.533 122.820 -0.271 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 1.245 53.088 52.037 -0.324 0.000 0.646 346 A CB -0.466 18.197 19.000 -0.561 0.000 0.806 346 A HN 0.352 nan 8.150 nan 0.000 0.448 347 S N -0.031 115.479 115.700 -0.317 0.000 2.906 347 S HA 0.111 4.581 4.470 0.000 0.000 0.234 347 S C 0.776 175.004 174.600 -0.620 0.000 0.973 347 S CA 0.881 58.861 58.200 -0.367 0.000 1.036 347 S CB -0.457 62.539 63.200 -0.341 0.000 0.798 347 S HN 0.824 nan 8.310 nan 0.000 0.498 348 K N -0.886 119.244 120.400 -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 2.308 123.443 121.223 -0.145 0.000 2.492 349 L HA 0.143 4.483 4.340 0.000 0.000 0.280 349 L C 1.943 178.792 176.870 -0.035 0.000 1.240 349 L CA -0.197 54.603 54.840 -0.065 0.000 0.831 349 L CB 0.254 42.260 42.059 -0.088 0.000 1.100 349 L HN 0.280 nan 8.230 nan 0.000 0.505 350 R N 1.468 121.991 120.500 0.038 0.000 2.586 350 R HA -0.387 3.953 4.340 0.000 0.000 0.190 350 R C 1.728 178.025 176.300 -0.007 0.000 0.775 350 R CA 2.774 58.917 56.100 0.071 0.000 0.624 350 R CB -0.921 29.437 30.300 0.097 0.000 0.780 350 R HN 0.844 nan 8.270 nan 0.000 0.363 351 E N 0.061 120.252 120.200 -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 1.448 57.838 56.400 -0.016 0.000 0.823 351 E CB 0.088 29.785 29.700 -0.006 0.000 0.736 351 E HN 0.359 nan 8.360 nan 0.000 0.478 352 Q N -2.134 117.611 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 0.000 0.000 0.282 352 Q C -0.592 175.429 176.000 0.035 0.000 1.163 352 Q CA 0.819 56.528 55.803 -0.156 0.000 0.581 352 Q CB -2.160 26.438 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 1.513 59.458 58.000 -0.091 0.000 1.091 353 F CB -0.881 38.065 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 1.014 175.979 174.900 0.109 0.000 1.225 354 G CA 0.188 45.336 45.100 0.079 0.000 0.878 354 G HN 0.714 nan 8.290 nan 0.000 0.505 355 N N 1.116 119.870 118.700 0.089 0.000 2.137 355 N HA -0.138 4.602 4.740 0.000 0.000 0.190 355 N C 0.592 176.146 175.510 0.074 0.000 1.017 355 N CA 1.177 54.277 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 -0.919 117.818 118.700 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 -0.286 52.805 53.050 0.070 0.000 0.958 356 N CB 1.112 39.644 38.487 0.074 0.000 1.570 356 N HN 0.235 nan 8.380 nan 0.000 0.601 357 K N -1.483 118.979 120.400 0.103 0.000 3.073 357 K HA 0.347 4.667 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 -0.094 32.441 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 61.758 62.100 -0.058 0.000 1.091 358 T CB -0.034 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 4.223 124.662 120.570 -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 -0.385 60.766 61.300 -0.247 0.000 1.191 359 I CB 0.936 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 6.191 126.591 120.570 -0.283 0.000 2.433 360 I HA 0.369 4.539 4.170 0.000 0.000 0.292 360 I C -1.057 174.957 176.117 -0.171 0.000 1.001 360 I CA -0.621 60.571 61.300 -0.181 0.000 1.119 360 I CB 1.394 39.340 38.000 -0.091 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.728 125.797 119.950 0.197 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 57.544 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 0.295 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 0.269 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 0.231 120.147 119.800 0.193 0.000 2.385 363 Q HA 0.226 4.566 4.340 0.000 0.000 0.262 363 Q C -0.633 175.413 176.000 0.076 0.000 1.050 363 Q CA -0.432 55.465 55.803 0.157 0.000 0.903 363 Q CB 2.005 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 -0.209 115.516 115.700 0.041 0.000 2.573 364 S HA -0.044 4.426 4.470 0.000 0.000 0.297 364 S C 0.972 175.594 174.600 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 3.045 118.761 115.700 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 -0.481 174.433 174.900 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 -0.885 107.928 108.800 0.022 0.000 2.384 367 G HA2 0.420 4.380 3.960 0.000 0.000 0.668 367 G HA3 0.420 4.380 3.960 0.000 0.000 0.668 367 G C -0.688 174.230 174.900 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 1.058 121.477 120.400 0.031 0.000 2.515 368 D HA 0.257 4.897 4.640 0.000 0.000 0.230 368 D C -0.969 175.380 176.300 0.082 0.000 1.181 368 D CA 0.177 54.204 54.000 0.044 0.000 0.875 368 D CB 0.637 41.464 40.800 0.045 0.000 1.213 368 D HN 0.141 nan 8.370 nan 0.000 0.478 369 P HA -0.120 nan 4.420 nan 0.000 0.216 369 P C 0.724 178.223 177.300 0.332 0.000 1.153 369 P CA 1.161 64.384 63.100 0.205 0.000 0.848 369 P CB 0.229 31.990 31.700 0.100 0.000 0.787 370 E N -1.069 119.318 120.200 0.312 0.000 2.204 370 E HA -0.132 4.218 4.350 0.000 0.000 0.195 370 E C 1.751 178.385 176.600 0.057 0.000 0.990 370 E CA 0.882 57.350 56.400 0.113 0.000 0.821 370 E CB -0.730 29.020 29.700 0.082 0.000 0.750 370 E HN 0.216 nan 8.360 nan 0.000 0.477 371 I N -0.417 120.198 120.570 0.076 0.000 2.494 371 I HA -0.079 4.091 4.170 0.000 0.000 0.250 371 I C 1.901 178.051 176.117 0.054 0.000 1.112 371 I CA 0.588 61.918 61.300 0.051 0.000 1.438 371 I CB -0.652 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 0.720 120.679 119.914 0.075 0.000 2.970 372 V HA -0.064 4.056 4.120 0.000 0.000 0.260 372 V C 1.045 177.203 176.094 0.108 0.000 1.100 372 V CA 1.326 63.673 62.300 0.078 0.000 1.122 372 V CB -1.103 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 -3.393 111.241 114.554 0.132 0.000 2.906 373 T HA 0.418 4.768 4.350 0.000 0.000 0.295 373 T C -0.472 174.325 174.700 0.162 0.000 1.075 373 T CA -0.608 61.592 62.100 0.166 0.000 1.005 373 T CB 1.637 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 1.630 120.786 119.070 0.143 0.000 3.356 374 H HA 0.448 5.004 4.556 -0.000 0.000 0.260 374 H C -0.260 175.210 175.328 0.236 0.000 1.570 374 H CA -0.164 55.994 56.048 0.182 0.000 1.547 374 H CB -0.929 28.954 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.216 120.809 115.700 -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 -0.330 57.590 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 -0.677 119.058 119.950 -0.358 0.000 2.773 376 F HA 0.502 5.029 4.527 -0.000 0.000 0.314 376 F C -1.098 174.580 175.800 -0.204 0.000 1.160 376 F CA -1.214 56.630 58.000 -0.261 0.000 0.920 376 F CB 1.103 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 1.482 120.137 118.700 -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 -0.097 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 3.065 122.306 119.300 -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 -0.112 0.000 1.704 378 C CB -1.052 26.315 27.740 -0.622 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.338 113.135 108.800 -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 -0.071 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 0.072 120.277 120.200 0.009 0.000 2.349 381 E HA 0.567 4.917 4.350 0.000 0.000 0.262 381 E C -0.618 175.954 176.600 -0.047 0.000 1.088 381 E CA -0.487 55.947 56.400 0.056 0.000 0.899 381 E CB 0.497 30.289 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 -0.031 175.757 175.800 -0.020 0.000 1.120 382 F CA -0.506 57.512 58.000 0.030 0.000 1.102 382 F CB 0.365 39.414 39.000 0.082 0.000 1.183 382 F HN 0.211 nan 8.300 nan 0.000 0.476 383 F N 2.810 122.481 119.950 -0.465 0.000 2.399 383 F HA 0.380 4.907 4.527 0.000 0.000 0.334 383 F C -0.602 174.872 175.800 -0.545 0.000 1.097 383 F CA -1.098 56.567 58.000 -0.558 0.000 1.076 383 F CB 0.830 39.120 39.000 -1.183 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.739 121.978 120.300 -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 57.138 58.100 -0.020 0.000 1.301 384 Y CB 1.173 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 0.221 4.681 4.460 0.000 0.000 0.362 385 C C 0.652 175.786 174.990 0.240 0.000 1.268 385 C CA -0.789 58.402 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 0.757 nan 8.230 nan 0.000 0.549 386 N N 2.241 121.052 118.700 0.185 0.000 2.416 386 N HA 0.011 4.751 4.740 0.000 0.000 0.265 386 N C 0.748 176.339 175.510 0.135 0.000 1.195 386 N CA 0.282 53.422 53.050 0.149 0.000 0.943 386 N CB 0.794 39.349 38.487 0.113 0.000 1.115 386 N HN 0.734 nan 8.380 nan 0.000 0.481 387 S N 1.197 116.993 115.700 0.160 0.000 2.575 387 S HA 0.052 4.522 4.470 0.000 0.000 0.237 387 S C 1.126 175.818 174.600 0.154 0.000 0.975 387 S CA -0.402 57.882 58.200 0.141 0.000 0.960 387 S CB -0.265 63.092 63.200 0.262 0.000 0.822 387 S HN 0.472 nan 8.310 nan 0.000 0.472 388 T N 2.942 117.577 114.554 0.135 0.000 2.760 388 T HA -0.199 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 1.846 64.028 62.100 0.136 0.000 1.139 388 T CB -0.362 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 -0.167 119.638 119.800 0.008 0.000 2.436 389 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 389 Q C 1.983 177.891 176.000 -0.153 0.000 0.965 389 Q CA 0.557 56.331 55.803 -0.048 0.000 0.910 389 Q CB -0.100 28.601 28.738 -0.062 0.000 0.980 389 Q HN 0.503 nan 8.270 nan 0.000 0.491 390 L N -1.327 119.693 121.223 -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 -0.619 0.000 1.075 390 L CA 0.237 54.587 54.840 -0.816 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 0.199 120.217 119.950 0.113 0.000 2.389 391 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 391 F C -0.136 175.787 175.800 0.204 0.000 1.204 391 F CA -0.656 57.459 58.000 0.192 0.000 1.209 391 F CB 0.194 39.290 39.000 0.161 0.000 1.460 391 F HN -0.103 nan 8.300 nan 0.000 0.537 392 N N 1.509 120.393 118.700 0.307 0.000 2.976 392 N HA 0.370 5.110 4.740 0.000 0.000 0.220 392 N C -1.345 174.267 175.510 0.170 0.000 1.428 392 N CA -0.020 53.161 53.050 0.220 0.000 0.748 392 N CB 0.708 39.280 38.487 0.140 0.000 1.484 392 N HN 0.318 nan 8.380 nan 0.000 0.578 393 S N -0.266 115.561 115.700 0.211 0.000 2.636 393 S HA 0.703 5.173 4.470 0.000 0.000 0.268 393 S C -1.243 173.324 174.600 -0.056 0.000 1.159 393 S CA -0.775 57.446 58.200 0.034 0.000 0.815 393 S CB 1.852 65.088 63.200 0.060 0.000 1.130 393 S HN 0.089 nan 8.310 nan 0.000 0.471 394 T N 1.029 115.339 114.554 -0.407 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 61.405 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 0.804 5.464 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 -0.951 56.171 57.345 -0.371 0.000 1.144 395 W CB 0.807 30.174 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