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_B DATA FIRST_RESID 198 DATA SEQUENCE TSVITQACPK VSFEPIPIHY cAPAGFAILK cNNKTFNGTG PcTNVSTVQc DATA SEQUENCE THGIRPVVST QLLLNGSLAE EEVVIRSVNF TDNAKTIIVQ LNTSVEINcT DATA SEQUENCE GAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGHcNISRAK WNNTLKQIAS DATA SEQUENCE KLREQFGNNK TIIFKQSSGG DPEIVTHSFN CGGEFFYCNS TQLFNSTWF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.691 174.700 -0.014 0.000 1.109 198 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 198 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 199 S N 1.770 117.461 115.700 -0.014 0.000 2.481 199 S HA 0.469 4.939 4.470 -0.000 0.000 0.282 199 S C 0.712 175.302 174.600 -0.017 0.000 1.243 199 S CA -0.729 57.462 58.200 -0.014 0.000 1.078 199 S CB 0.408 63.600 63.200 -0.013 0.000 0.916 199 S HN 0.907 nan 8.310 nan 0.000 0.495 200 V N 1.923 121.826 119.914 -0.017 0.000 2.547 200 V HA 0.756 4.876 4.120 -0.000 0.000 0.299 200 V C -0.492 175.592 176.094 -0.017 0.000 1.040 200 V CA -1.052 61.236 62.300 -0.019 0.000 0.913 200 V CB 0.979 32.791 31.823 -0.019 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.473 124.032 120.570 -0.019 0.000 2.478 201 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 201 I C -0.288 175.819 176.117 -0.017 0.000 1.042 201 I CA -0.298 60.992 61.300 -0.016 0.000 1.067 201 I CB 2.520 40.511 38.000 -0.015 0.000 1.233 201 I HN 0.689 nan 8.210 nan 0.000 0.431 202 T N 5.769 120.315 114.554 -0.014 0.000 3.016 202 T HA 0.342 4.692 4.350 -0.000 0.000 0.335 202 T C -0.130 174.564 174.700 -0.010 0.000 1.176 202 T CA -0.481 61.611 62.100 -0.013 0.000 0.987 202 T CB 0.244 69.105 68.868 -0.012 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.233 121.027 119.800 -0.010 0.000 2.193 203 Q HA 0.672 5.012 4.340 -0.000 0.000 0.246 203 Q C 0.189 176.186 176.000 -0.004 0.000 0.959 203 Q CA -0.991 54.809 55.803 -0.006 0.000 0.904 203 Q CB 1.082 29.817 28.738 -0.005 0.000 1.238 203 Q HN 0.660 nan 8.270 nan 0.000 0.469 204 A N 1.021 123.840 122.820 -0.001 0.000 2.899 204 A HA 0.098 4.418 4.320 -0.000 0.000 0.287 204 A C -0.239 177.347 177.584 0.004 0.000 1.715 204 A CA -0.399 51.639 52.037 0.001 0.000 1.393 204 A CB -0.915 18.087 19.000 0.003 0.000 1.070 204 A HN 0.761 nan 8.150 nan 0.000 0.587 205 C N 4.882 124.184 119.300 0.002 0.000 2.421 205 C HA 0.234 4.694 4.460 -0.000 0.000 0.401 205 C C -1.054 173.944 174.990 0.013 0.000 1.493 205 C CA -0.256 58.766 59.018 0.006 0.000 1.416 205 C CB -1.179 26.562 27.740 0.002 0.000 2.451 205 C HN 0.743 nan 8.230 nan 0.000 0.624 206 P HA 0.353 nan 4.420 nan 0.000 0.298 206 P C -1.162 176.157 177.300 0.032 0.000 1.334 206 P CA -0.648 62.465 63.100 0.022 0.000 0.942 206 P CB 1.100 32.812 31.700 0.021 0.000 1.162 207 K N 1.571 121.988 120.400 0.030 0.000 2.111 207 K HA 0.298 4.618 4.320 -0.000 0.000 0.249 207 K C 0.103 176.726 176.600 0.039 0.000 1.157 207 K CA -0.352 55.956 56.287 0.036 0.000 1.048 207 K CB -0.267 32.250 32.500 0.029 0.000 1.498 207 K HN 0.260 nan 8.250 nan 0.000 0.344 208 V N 1.029 120.972 119.914 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 1.985 33.846 31.823 0.063 0.000 1.137 208 V HN 0.707 nan 8.190 nan 0.000 0.453 209 S N 2.825 118.569 115.700 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 3.734 123.665 119.950 -0.032 0.000 2.424 210 F HA 0.426 4.953 4.527 -0.000 0.000 0.356 210 F C 0.287 176.062 175.800 -0.041 0.000 1.110 210 F CA -1.039 56.939 58.000 -0.036 0.000 1.161 210 F CB 0.547 39.515 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 -0.553 0.000 2.248 211 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 211 E C -3.012 173.183 176.600 -0.675 0.000 0.877 211 E CA -2.321 53.779 56.400 -0.500 0.000 0.759 211 E CB 1.612 31.169 29.700 -0.239 0.000 1.182 211 E HN 0.364 nan 8.360 nan 0.000 0.418 212 P HA 0.267 nan 4.420 nan 0.000 0.287 212 P C -0.741 176.409 177.300 -0.250 0.000 1.294 212 P CA -0.430 62.434 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 6.151 126.591 120.570 -0.216 0.000 2.321 213 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 213 I C -2.161 173.838 176.117 -0.196 0.000 0.998 213 I CA -2.940 58.251 61.300 -0.181 0.000 1.227 213 I CB 1.375 39.283 38.000 -0.154 0.000 1.368 213 I HN 0.122 nan 8.210 nan 0.000 0.466 214 P HA 0.097 nan 4.420 nan 0.000 0.260 214 P C -0.391 176.674 177.300 -0.392 0.000 1.185 214 P CA 0.203 63.137 63.100 -0.276 0.000 0.763 214 P CB 0.078 31.608 31.700 -0.284 0.000 0.776 215 I N 0.832 121.203 120.570 -0.331 0.000 2.336 215 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 215 I C -0.211 175.684 176.117 -0.370 0.000 0.991 215 I CA -0.703 60.370 61.300 -0.378 0.000 1.227 215 I CB 0.935 38.748 38.000 -0.313 0.000 1.366 215 I HN 0.241 nan 8.210 nan 0.000 0.466 216 H N 5.522 124.427 119.070 -0.275 0.000 2.489 216 H HA 0.398 4.954 4.556 -0.000 0.000 0.322 216 H C -1.383 173.768 175.328 -0.296 0.000 1.091 216 H CA -0.427 55.510 56.048 -0.185 0.000 1.291 216 H CB 1.230 30.933 29.762 -0.098 0.000 1.436 216 H HN 0.560 nan 8.280 nan 0.000 0.480 217 Y N 1.670 122.060 120.300 0.149 0.000 2.356 217 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 217 Y C 0.321 176.268 175.900 0.078 0.000 0.958 217 Y CA -0.265 57.888 58.100 0.089 0.000 1.196 217 Y CB 0.849 39.349 38.460 0.067 0.000 1.137 217 Y HN 0.573 nan 8.280 nan 0.000 0.485 218 c N 1.412 120.137 118.600 0.209 0.000 2.464 218 c HA 0.808 5.378 4.570 -0.000 0.000 0.398 218 c C 0.651 174.821 174.090 0.134 0.000 1.451 218 c CA -1.177 55.234 56.329 0.136 0.000 1.986 218 c CB 0.625 43.187 42.510 0.088 0.000 2.004 218 c HN 0.899 nan 8.230 nan 0.000 0.530 219 A N 2.549 125.431 122.820 0.105 0.000 2.524 219 A HA 0.419 4.739 4.320 -0.000 0.000 0.250 219 A C -1.971 175.679 177.584 0.110 0.000 1.078 219 A CA -0.225 51.878 52.037 0.110 0.000 0.761 219 A CB -0.589 18.476 19.000 0.108 0.000 1.012 219 A HN 0.750 nan 8.150 nan 0.000 0.500 220 P HA 0.488 nan 4.420 nan 0.000 0.291 220 P C 0.422 177.831 177.300 0.181 0.000 1.378 220 P CA 0.855 63.993 63.100 0.064 0.000 0.853 220 P CB 0.817 32.463 31.700 -0.090 0.000 1.002 221 A N 4.269 127.191 122.820 0.169 0.000 5.695 221 A HA -0.180 4.140 4.320 -0.000 0.000 0.297 221 A C 1.166 178.890 177.584 0.234 0.000 1.947 221 A CA 0.956 53.115 52.037 0.203 0.000 0.717 221 A CB -2.206 16.936 19.000 0.237 0.000 1.252 221 A HN 0.659 nan 8.150 nan 0.000 0.378 222 G N -1.545 107.376 108.800 0.201 0.000 3.263 222 G HA2 0.455 4.415 3.960 -0.000 0.000 0.246 222 G HA3 0.455 4.415 3.960 -0.000 0.000 0.246 222 G C -0.215 174.585 174.900 -0.166 0.000 0.982 222 G CA 0.651 45.759 45.100 0.013 0.000 1.897 222 G HN 0.654 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 0.768 5.295 4.527 -0.000 0.000 0.320 223 F C 0.150 175.961 175.800 0.020 0.000 1.091 223 F CA -1.023 56.988 58.000 0.017 0.000 0.962 223 F CB 2.189 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 1.282 124.234 122.820 0.219 0.000 2.449 224 A HA 0.780 5.100 4.320 -0.000 0.000 0.302 224 A C -1.285 176.371 177.584 0.121 0.000 1.048 224 A CA -0.581 51.533 52.037 0.128 0.000 0.708 224 A CB 0.999 20.041 19.000 0.070 0.000 1.274 224 A HN 0.639 nan 8.150 nan 0.000 0.410 225 I N 1.777 122.403 120.570 0.094 0.000 2.395 225 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 225 I C -0.912 175.240 176.117 0.058 0.000 1.023 225 I CA -0.408 60.940 61.300 0.080 0.000 1.350 225 I CB 1.201 39.248 38.000 0.079 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.616 128.871 121.223 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 -0.160 54.700 54.840 0.033 0.000 0.859 226 L CB 0.985 43.063 42.059 0.031 0.000 1.224 226 L HN 0.439 nan 8.230 nan 0.000 0.429 227 K N 2.777 123.185 120.400 0.013 0.000 2.297 227 K HA 0.221 4.541 4.320 -0.000 0.000 0.286 227 K C -0.456 176.130 176.600 -0.023 0.000 1.053 227 K CA -0.404 55.886 56.287 0.004 0.000 0.940 227 K CB 0.803 33.296 32.500 -0.012 0.000 1.019 227 K HN 0.625 nan 8.250 nan 0.000 0.475 228 c N 5.049 123.637 118.600 -0.020 0.000 2.415 228 c HA 0.269 4.839 4.570 -0.000 0.000 0.369 228 c C 0.645 174.689 174.090 -0.077 0.000 1.279 228 c CA -0.546 55.711 56.329 -0.119 0.000 1.886 228 c CB -1.149 41.198 42.510 -0.272 0.000 2.468 228 c HN 0.996 nan 8.230 nan 0.000 0.553 229 N N 2.820 121.463 118.700 -0.096 0.000 2.336 229 N HA 0.028 4.768 4.740 -0.000 0.000 0.189 229 N C 0.085 175.566 175.510 -0.049 0.000 1.113 229 N CA -0.035 52.980 53.050 -0.057 0.000 0.858 229 N CB -0.141 38.315 38.487 -0.050 0.000 0.970 229 N HN 0.692 nan 8.380 nan 0.000 0.471 230 N N 2.521 121.170 118.700 -0.086 0.000 2.418 230 N HA -0.089 4.651 4.740 -0.000 0.000 0.277 230 N C 0.996 176.528 175.510 0.036 0.000 1.317 230 N CA 0.232 53.255 53.050 -0.046 0.000 0.922 230 N CB 0.527 38.949 38.487 -0.108 0.000 1.194 230 N HN 0.344 nan 8.380 nan 0.000 0.485 231 K N 1.444 121.860 120.400 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 1.526 57.837 56.287 0.040 0.000 0.928 231 K CB -0.187 32.328 32.500 0.025 0.000 0.720 231 K HN 0.353 nan 8.250 nan 0.000 0.458 232 T N 1.115 115.724 114.554 0.092 0.000 3.483 232 T HA 0.179 4.529 4.350 -0.000 0.000 0.258 232 T C -0.947 173.869 174.700 0.194 0.000 1.013 232 T CA -0.743 61.425 62.100 0.113 0.000 1.078 232 T CB -0.239 68.680 68.868 0.084 0.000 1.111 232 T HN 0.143 nan 8.240 nan 0.000 0.538 233 F N 3.777 123.736 119.950 0.016 0.000 2.538 233 F HA 0.361 4.888 4.527 -0.000 0.000 0.371 233 F C 0.452 176.273 175.800 0.035 0.000 1.087 233 F CA -1.450 56.562 58.000 0.020 0.000 1.250 233 F CB 0.229 39.236 39.000 0.012 0.000 1.110 233 F HN 0.195 nan 8.300 nan 0.000 0.570 234 N N 4.707 123.387 118.700 -0.033 0.000 2.898 234 N HA 0.437 5.177 4.740 -0.000 0.000 0.245 234 N C 0.450 175.754 175.510 -0.344 0.000 1.185 234 N CA 0.550 53.510 53.050 -0.150 0.000 0.879 234 N CB 0.364 38.870 38.487 0.032 0.000 1.157 234 N HN 0.956 nan 8.380 nan 0.000 0.503 235 G N 1.616 110.082 108.800 -0.556 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 -0.096 174.502 174.900 -0.502 0.000 1.183 235 G CA 0.633 45.464 45.100 -0.450 0.000 0.979 235 G HN 0.579 nan 8.290 nan 0.000 0.545 236 T N 1.688 116.129 114.554 -0.188 0.000 2.910 236 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 236 T C 0.619 175.361 174.700 0.070 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 2.352 111.261 108.800 0.181 0.000 2.339 237 G HA2 0.285 4.245 3.960 -0.000 0.000 0.381 237 G HA3 0.285 4.245 3.960 -0.000 0.000 0.381 237 G C -3.157 171.896 174.900 0.256 0.000 1.400 237 G CA -1.208 44.028 45.100 0.227 0.000 1.002 237 G HN 0.633 nan 8.290 nan 0.000 0.633 238 P HA 0.387 nan 4.420 nan 0.000 0.274 238 P C 0.435 177.712 177.300 -0.039 0.000 1.470 238 P CA -0.168 62.964 63.100 0.053 0.000 1.001 238 P CB 0.522 32.241 31.700 0.032 0.000 1.332 239 c N 4.550 123.041 118.600 -0.181 0.000 2.633 239 c HA 0.089 4.659 4.570 -0.000 0.000 0.415 239 c C 2.188 176.130 174.090 -0.248 0.000 1.393 239 c CA 0.656 56.700 56.329 -0.475 0.000 1.700 239 c CB -0.896 41.153 42.510 -0.768 0.000 2.541 239 c HN 0.781 nan 8.230 nan 0.000 0.603 240 T N 3.164 117.593 114.554 -0.208 0.000 2.671 240 T HA -0.056 4.294 4.350 -0.000 0.000 0.250 240 T C 0.871 175.497 174.700 -0.123 0.000 1.068 240 T CA 0.595 62.621 62.100 -0.123 0.000 1.177 240 T CB -0.567 68.250 68.868 -0.086 0.000 0.876 240 T HN 0.738 nan 8.240 nan 0.000 0.405 241 N N 2.098 120.722 118.700 -0.128 0.000 2.416 241 N HA 0.314 5.054 4.740 -0.000 0.000 0.265 241 N C -1.112 174.321 175.510 -0.128 0.000 1.195 241 N CA -0.050 52.938 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 2.184 122.039 119.914 -0.097 0.000 3.120 242 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 242 V C -1.409 174.653 176.094 -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 33.879 31.823 -0.105 0.000 1.064 242 V HN 0.844 nan 8.190 nan 0.000 0.434 243 S N 2.184 117.861 115.700 -0.038 0.000 2.547 243 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 243 S C -0.679 173.916 174.600 -0.009 0.000 1.150 243 S CA -0.659 57.528 58.200 -0.022 0.000 0.850 243 S CB 1.642 64.829 63.200 -0.022 0.000 1.118 243 S HN 0.924 nan 8.310 nan 0.000 0.461 244 T N 1.996 116.549 114.554 -0.002 0.000 2.919 244 T HA 0.575 4.925 4.350 -0.000 0.000 0.302 244 T C 0.209 174.915 174.700 0.011 0.000 1.031 244 T CA -0.178 61.928 62.100 0.010 0.000 1.127 244 T CB 0.506 69.381 68.868 0.012 0.000 0.952 244 T HN 1.295 nan 8.240 nan 0.000 0.540 245 V N 1.642 121.569 119.914 0.021 0.000 3.078 245 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 245 V C 0.624 176.736 176.094 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 0.805 120.618 119.800 0.022 0.000 2.137 246 Q HA 0.261 4.601 4.340 -0.000 0.000 0.198 246 Q C 0.302 176.326 176.000 0.040 0.000 0.960 246 Q CA 1.609 57.429 55.803 0.029 0.000 0.847 246 Q CB 0.069 28.815 28.738 0.014 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.510 117.108 118.600 0.029 0.000 3.086 247 c HA 0.423 4.993 4.570 -0.000 0.000 0.311 247 c C 1.425 175.555 174.090 0.067 0.000 1.260 247 c CA -0.410 55.949 56.329 0.050 0.000 1.426 247 c CB 1.156 43.663 42.510 -0.006 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.129 114.512 114.554 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 64.436 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 -0.883 118.238 119.070 0.084 0.000 2.849 249 H HA 0.423 4.979 4.556 -0.000 0.000 0.271 249 H C -0.191 175.301 175.328 0.272 0.000 1.461 249 H CA -0.850 55.246 56.048 0.079 0.000 1.146 249 H CB 0.788 30.590 29.762 0.068 0.000 1.834 249 H HN 0.621 nan 8.280 nan 0.000 0.555 250 G N 1.437 110.325 108.800 0.146 0.000 2.605 250 G HA2 0.454 4.414 3.960 -0.000 0.000 0.301 250 G HA3 0.454 4.414 3.960 -0.000 0.000 0.301 250 G C -0.010 174.732 174.900 -0.264 0.000 0.881 250 G CA -0.468 44.681 45.100 0.083 0.000 1.553 250 G HN 0.452 nan 8.290 nan 0.000 0.483 251 I N 1.942 122.340 120.570 -0.287 0.000 2.312 251 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 251 I C 0.751 176.779 176.117 -0.148 0.000 1.031 251 I CA -0.483 60.664 61.300 -0.255 0.000 1.293 251 I CB 1.168 39.096 38.000 -0.120 0.000 1.403 251 I HN 0.183 nan 8.210 nan 0.000 0.484 252 R N 7.919 128.352 120.500 -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 -1.556 54.492 56.100 -0.087 0.000 0.904 252 R CB 0.826 31.077 30.300 -0.081 0.000 1.089 252 R HN 0.391 nan 8.270 nan 0.000 0.471 253 P HA 0.046 nan 4.420 nan 0.000 0.263 253 P C -0.624 176.710 177.300 0.057 0.000 1.601 253 P CA -0.039 63.084 63.100 0.038 0.000 1.161 253 P CB 0.546 32.287 31.700 0.067 0.000 1.730 254 V N 4.844 124.788 119.914 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 -0.743 61.598 62.300 0.068 0.000 0.870 254 V CB 2.010 33.852 31.823 0.032 0.000 0.984 254 V HN 0.198 nan 8.190 nan 0.000 0.451 255 V N 5.692 125.686 119.914 0.135 0.000 2.432 255 V HA 0.756 4.876 4.120 -0.000 0.000 0.275 255 V C 0.202 176.367 176.094 0.119 0.000 1.043 255 V CA 0.241 62.612 62.300 0.120 0.000 0.925 255 V CB 1.250 33.147 31.823 0.123 0.000 0.985 255 V HN 1.160 nan 8.190 nan 0.000 0.466 256 S N 2.616 118.382 115.700 0.111 0.000 2.645 256 S HA 0.581 5.051 4.470 -0.000 0.000 0.268 256 S C -0.648 174.029 174.600 0.127 0.000 1.110 256 S CA -0.554 57.722 58.200 0.127 0.000 0.823 256 S CB 1.801 65.108 63.200 0.179 0.000 1.091 256 S HN 0.875 nan 8.310 nan 0.000 0.466 257 T N -1.352 113.292 114.554 0.150 0.000 2.950 257 T HA 0.627 4.977 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 -0.025 62.166 62.100 0.151 0.000 1.028 257 T CB 1.283 70.202 68.868 0.086 0.000 1.109 257 T HN 1.638 nan 8.240 nan 0.000 0.514 258 Q N -0.451 119.426 119.800 0.130 0.000 2.069 258 Q HA -0.264 4.076 4.340 -0.000 0.000 0.180 258 Q C -0.520 175.547 176.000 0.112 0.000 0.651 258 Q CA 1.586 57.437 55.803 0.080 0.000 1.519 258 Q CB -1.971 26.773 28.738 0.010 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.861 122.162 121.223 0.131 0.000 2.491 259 L HA 0.541 4.881 4.340 -0.000 0.000 0.267 259 L C -0.517 176.389 176.870 0.061 0.000 0.971 259 L CA -0.821 54.033 54.840 0.025 0.000 0.857 259 L CB 1.625 43.491 42.059 -0.322 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.690 125.944 121.223 0.052 0.000 2.367 260 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 260 L C -0.330 176.552 176.870 0.019 0.000 1.129 260 L CA -0.010 54.858 54.840 0.048 0.000 0.839 260 L CB 0.781 42.866 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.780 124.011 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 -0.000 0.000 0.261 261 L C 0.245 177.104 176.870 -0.019 0.000 1.021 261 L CA -1.120 53.707 54.840 -0.021 0.000 0.823 261 L CB 1.412 43.438 42.059 -0.055 0.000 1.366 261 L HN 0.478 nan 8.230 nan 0.000 0.423 262 N N 0.291 118.971 118.700 -0.033 0.000 2.710 262 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 262 N C -0.162 175.337 175.510 -0.019 0.000 1.059 262 N CA 1.121 54.152 53.050 -0.033 0.000 0.720 262 N CB -0.773 37.684 38.487 -0.049 0.000 0.983 262 N HN 0.970 nan 8.380 nan 0.000 0.544 263 G N -1.931 106.868 108.800 -0.001 0.000 3.209 263 G HA2 0.582 4.542 3.960 -0.000 0.000 0.236 263 G HA3 0.582 4.542 3.960 -0.000 0.000 0.236 263 G C -0.801 174.121 174.900 0.037 0.000 1.329 263 G CA -0.123 44.987 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.790 114.952 115.700 0.070 0.000 2.523 264 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 264 S C 0.194 174.832 174.600 0.063 0.000 1.281 264 S CA -0.596 57.660 58.200 0.094 0.000 1.050 264 S CB -0.229 63.077 63.200 0.176 0.000 0.937 264 S HN 0.365 nan 8.310 nan 0.000 0.492 265 L N 3.287 124.540 121.223 0.049 0.000 2.400 265 L HA 0.684 5.024 4.340 -0.000 0.000 0.264 265 L C 0.614 177.503 176.870 0.032 0.000 1.061 265 L CA -1.057 53.801 54.840 0.031 0.000 0.799 265 L CB 0.889 42.959 42.059 0.020 0.000 1.240 265 L HN 0.722 nan 8.230 nan 0.000 0.461 266 A N 0.100 122.933 122.820 0.022 0.000 2.331 266 A HA 0.268 4.588 4.320 -0.000 0.000 0.283 266 A C 0.729 178.326 177.584 0.021 0.000 1.142 266 A CA -0.440 51.612 52.037 0.024 0.000 0.812 266 A CB 0.276 19.289 19.000 0.021 0.000 1.074 266 A HN 0.888 nan 8.150 nan 0.000 0.497 267 E N 1.148 121.363 120.200 0.024 0.000 2.442 267 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 267 E C 0.450 177.061 176.600 0.018 0.000 1.030 267 E CA 0.472 56.884 56.400 0.020 0.000 0.869 267 E CB 0.282 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 0.945 121.158 120.200 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 0.515 56.929 56.400 0.024 0.000 0.998 268 E CB 0.528 30.247 29.700 0.032 0.000 1.240 268 E HN 0.154 nan 8.360 nan 0.000 0.492 269 E N -0.248 119.970 120.200 0.030 0.000 2.431 269 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 269 E C -0.963 175.646 176.600 0.014 0.000 0.953 269 E CA -0.757 55.658 56.400 0.025 0.000 0.810 269 E CB 2.429 32.164 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.806 121.712 119.914 -0.012 0.000 2.529 270 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 270 V C -0.275 175.821 176.094 0.003 0.000 1.028 270 V CA -0.023 62.260 62.300 -0.029 0.000 1.074 270 V CB 0.374 32.147 31.823 -0.085 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.704 126.630 119.914 0.019 0.000 2.495 271 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 271 V C -0.032 176.093 176.094 0.052 0.000 1.031 271 V CA -0.534 61.794 62.300 0.047 0.000 0.871 271 V CB 1.712 33.566 31.823 0.052 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.198 122.822 120.570 0.090 0.000 2.750 272 I HA 0.855 5.025 4.170 -0.000 0.000 0.308 272 I C -0.437 175.804 176.117 0.206 0.000 1.016 272 I CA -0.953 60.429 61.300 0.137 0.000 1.098 272 I CB 2.145 40.257 38.000 0.186 0.000 1.279 272 I HN 0.523 nan 8.210 nan 0.000 0.454 273 R N 1.928 122.515 120.500 0.146 0.000 2.604 273 R HA 0.647 4.987 4.340 -0.000 0.000 0.270 273 R C -1.428 174.724 176.300 -0.246 0.000 1.052 273 R CA -0.590 55.540 56.100 0.050 0.000 0.902 273 R CB 2.276 32.563 30.300 -0.020 0.000 1.233 273 R HN 0.870 nan 8.270 nan 0.000 0.455 274 S N 0.647 115.997 115.700 -0.584 0.000 2.547 274 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 274 S C 0.422 174.706 174.600 -0.528 0.000 1.150 274 S CA -0.710 57.060 58.200 -0.717 0.000 0.850 274 S CB 1.864 64.320 63.200 -1.240 0.000 1.118 274 S HN 0.239 nan 8.310 nan 0.000 0.461 275 V N 2.260 121.983 119.914 -0.318 0.000 2.358 275 V HA 0.155 4.275 4.120 -0.000 0.000 0.246 275 V C 0.868 176.872 176.094 -0.150 0.000 1.047 275 V CA 1.423 63.617 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 0.244 4.984 4.740 -0.000 0.000 0.283 276 N C -0.240 175.211 175.510 -0.098 0.000 1.160 276 N CA -0.425 52.578 53.050 -0.078 0.000 0.869 276 N CB 1.210 39.678 38.487 -0.031 0.000 1.448 276 N HN 0.073 nan 8.380 nan 0.000 0.535 277 F N 0.720 120.671 119.950 0.001 0.000 2.546 277 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 277 F C 2.132 177.934 175.800 0.004 0.000 1.120 277 F CA 0.846 58.848 58.000 0.003 0.000 1.456 277 F CB 0.234 39.239 39.000 0.007 0.000 1.088 277 F HN 0.369 nan 8.300 nan 0.000 0.572 278 T N -2.070 112.579 114.554 0.159 0.000 2.894 278 T HA -0.113 4.237 4.350 -0.000 0.000 0.258 278 T C 0.604 175.337 174.700 0.054 0.000 1.043 278 T CA 0.562 62.719 62.100 0.096 0.000 1.141 278 T CB -0.253 68.660 68.868 0.075 0.000 0.873 278 T HN -0.025 nan 8.240 nan 0.000 0.449 279 D N 2.682 123.100 120.400 0.031 0.000 2.342 279 D HA 0.044 4.684 4.640 -0.000 0.000 0.260 279 D C 1.041 177.344 176.300 0.005 0.000 1.278 279 D CA -0.405 53.602 54.000 0.011 0.000 0.910 279 D CB 0.249 41.047 40.800 -0.004 0.000 1.079 279 D HN 0.173 nan 8.370 nan 0.000 0.496 280 N N 3.638 122.346 118.700 0.013 0.000 2.430 280 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 280 N C 1.393 176.902 175.510 -0.001 0.000 1.032 280 N CA 1.279 54.336 53.050 0.011 0.000 0.893 280 N CB -0.423 38.073 38.487 0.016 0.000 0.957 280 N HN 0.313 nan 8.380 nan 0.000 0.442 281 A N -0.150 122.666 122.820 -0.007 0.000 2.119 281 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 281 A C 0.761 178.330 177.584 -0.025 0.000 1.153 281 A CA 0.372 52.402 52.037 -0.012 0.000 0.692 281 A CB -0.249 18.745 19.000 -0.010 0.000 0.799 281 A HN 0.295 nan 8.150 nan 0.000 0.458 282 K N 1.284 121.661 120.400 -0.039 0.000 2.234 282 K HA 0.335 4.655 4.320 -0.000 0.000 0.282 282 K C -0.479 176.074 176.600 -0.079 0.000 1.039 282 K CA -0.284 55.964 56.287 -0.065 0.000 0.928 282 K CB 0.885 33.331 32.500 -0.091 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.105 117.614 114.554 -0.074 0.000 2.946 283 T HA 0.074 4.424 4.350 -0.000 0.000 0.311 283 T C 0.477 175.111 174.700 -0.110 0.000 1.063 283 T CA 0.234 62.292 62.100 -0.069 0.000 1.139 283 T CB 0.141 68.977 68.868 -0.053 0.000 0.994 283 T HN 0.340 nan 8.240 nan 0.000 0.547 284 I N 3.589 124.112 120.570 -0.079 0.000 2.410 284 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 284 I C -0.013 176.085 176.117 -0.032 0.000 1.009 284 I CA -0.675 60.572 61.300 -0.089 0.000 1.111 284 I CB 1.289 39.282 38.000 -0.012 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.383 126.930 120.570 -0.038 0.000 2.499 285 I HA 0.425 4.595 4.170 -0.000 0.000 0.296 285 I C -0.396 175.734 176.117 0.022 0.000 0.992 285 I CA -0.884 60.413 61.300 -0.006 0.000 1.297 285 I CB 1.784 39.774 38.000 -0.017 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.188 125.119 119.914 0.028 0.000 2.531 286 V HA 0.285 4.405 4.120 -0.000 0.000 0.301 286 V C -0.331 175.773 176.094 0.017 0.000 1.034 286 V CA -0.633 61.683 62.300 0.027 0.000 0.865 286 V CB 1.600 33.437 31.823 0.023 0.000 0.995 286 V HN 0.736 nan 8.190 nan 0.000 0.424 287 Q N 4.243 124.051 119.800 0.014 0.000 2.314 287 Q HA 0.604 4.944 4.340 -0.000 0.000 0.259 287 Q C -1.152 174.844 176.000 -0.006 0.000 0.951 287 Q CA -0.503 55.307 55.803 0.012 0.000 0.909 287 Q CB 1.420 30.171 28.738 0.021 0.000 1.236 287 Q HN 0.699 nan 8.270 nan 0.000 0.444 288 L N 3.328 124.543 121.223 -0.014 0.000 2.439 288 L HA 0.182 4.522 4.340 -0.000 0.000 0.261 288 L C 1.155 178.007 176.870 -0.029 0.000 1.153 288 L CA -0.568 54.248 54.840 -0.039 0.000 0.808 288 L CB 0.640 42.670 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 0.063 175.558 175.510 -0.025 0.000 1.031 289 N CA 0.901 53.932 53.050 -0.032 0.000 0.848 289 N CB 0.325 38.785 38.487 -0.045 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.188 114.344 114.554 -0.037 0.000 2.887 290 T HA 0.407 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 -0.661 61.424 62.100 -0.026 0.000 1.000 290 T CB 2.217 71.068 68.868 -0.028 0.000 1.034 290 T HN -0.128 nan 8.240 nan 0.000 0.467 291 S N 1.314 117.009 115.700 -0.008 0.000 2.585 291 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 291 S C 0.042 174.648 174.600 0.011 0.000 1.339 291 S CA -0.681 57.519 58.200 0.000 0.000 1.028 291 S CB 0.448 63.647 63.200 -0.001 0.000 0.906 291 S HN 0.496 nan 8.310 nan 0.000 0.528 292 V N 1.948 121.881 119.914 0.031 0.000 3.001 292 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 292 V C -0.396 175.712 176.094 0.024 0.000 1.099 292 V CA -0.943 61.397 62.300 0.065 0.000 0.989 292 V CB 2.054 33.995 31.823 0.196 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.939 122.144 120.200 0.008 0.000 2.207 293 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 293 E C -1.038 175.522 176.600 -0.066 0.000 0.927 293 E CA -0.596 55.785 56.400 -0.032 0.000 0.799 293 E CB 3.009 32.695 29.700 -0.024 0.000 1.172 293 E HN 0.646 nan 8.360 nan 0.000 0.404 294 I N 2.589 123.099 120.570 -0.100 0.000 2.517 294 I HA 0.297 4.467 4.170 -0.000 0.000 0.280 294 I C -1.717 174.335 176.117 -0.108 0.000 1.061 294 I CA -0.724 60.497 61.300 -0.131 0.000 1.091 294 I CB 0.691 38.563 38.000 -0.214 0.000 1.205 294 I HN 0.414 nan 8.210 nan 0.000 0.459 295 N N 6.744 125.410 118.700 -0.056 0.000 2.426 295 N HA 0.556 5.296 4.740 -0.000 0.000 0.275 295 N C -1.264 174.257 175.510 0.018 0.000 1.019 295 N CA -0.253 52.782 53.050 -0.025 0.000 0.941 295 N CB 1.502 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 0.328 118.931 118.600 0.005 0.000 2.994 296 c HA 0.855 5.425 4.570 -0.000 0.000 0.304 296 c C -0.154 173.970 174.090 0.057 0.000 1.273 296 c CA -0.734 55.632 56.329 0.062 0.000 1.537 296 c CB 1.595 44.116 42.510 0.018 0.000 2.001 296 c HN 0.850 nan 8.230 nan 0.000 0.471 297 T N -1.641 112.993 114.554 0.133 0.000 2.883 297 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 297 T C 0.902 175.785 174.700 0.304 0.000 1.158 297 T CA 0.134 62.316 62.100 0.137 0.000 1.007 297 T CB 1.444 70.313 68.868 0.002 0.000 1.186 297 T HN 0.925 nan 8.240 nan 0.000 0.499 298 G N 0.172 109.131 108.800 0.264 0.000 2.470 298 G HA2 0.262 4.222 3.960 -0.000 0.000 0.220 298 G HA3 0.262 4.222 3.960 -0.000 0.000 0.220 298 G C 0.802 175.646 174.900 -0.093 0.000 1.121 298 G CA 0.442 45.596 45.100 0.089 0.000 0.766 298 G HN 1.194 nan 8.290 nan 0.000 0.553 330 H N -1.896 117.268 119.070 0.156 0.000 2.946 330 H HA 0.822 5.378 4.556 -0.000 0.000 0.365 330 H C -1.227 174.206 175.328 0.175 0.000 1.197 330 H CA -1.418 54.717 56.048 0.145 0.000 1.131 330 H CB 1.396 31.208 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.254 121.044 118.600 0.316 0.000 2.446 331 c HA 0.515 5.085 4.570 -0.000 0.000 0.329 331 c C -0.658 173.495 174.090 0.104 0.000 1.166 331 c CA -0.796 55.653 56.329 0.201 0.000 1.341 331 c CB -0.255 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 2.881 121.620 118.700 0.065 0.000 2.321 332 N HA 0.781 5.521 4.740 -0.000 0.000 0.299 332 N C -0.988 174.494 175.510 -0.046 0.000 1.048 332 N CA -0.634 52.412 53.050 -0.007 0.000 0.836 332 N CB 1.412 39.890 38.487 -0.015 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.770 121.288 120.570 -0.087 0.000 2.582 333 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 333 I C -0.915 175.168 176.117 -0.057 0.000 1.066 333 I CA -0.755 60.484 61.300 -0.101 0.000 1.053 333 I CB 2.113 39.981 38.000 -0.220 0.000 1.241 333 I HN 0.604 nan 8.210 nan 0.000 0.421 334 S N 6.661 122.353 115.700 -0.012 0.000 2.575 334 S HA 0.009 4.479 4.470 -0.000 0.000 0.295 334 S C 1.151 175.781 174.600 0.050 0.000 1.267 334 S CA -0.095 58.116 58.200 0.018 0.000 1.074 334 S CB 0.652 63.871 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.911 123.435 120.500 0.039 0.000 2.081 335 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 335 R C 2.146 178.506 176.300 0.100 0.000 1.131 335 R CA 1.557 57.695 56.100 0.063 0.000 0.960 335 R CB -0.509 29.812 30.300 0.036 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.175 124.040 122.820 0.075 0.000 1.872 336 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 336 A C 2.012 179.643 177.584 0.077 0.000 1.187 336 A CA 1.337 53.417 52.037 0.072 0.000 0.614 336 A CB -0.342 18.687 19.000 0.048 0.000 0.826 336 A HN 0.318 nan 8.150 nan 0.000 0.442 337 K N -1.901 118.544 120.400 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 1.884 58.211 56.287 0.066 0.000 0.927 337 K CB -0.270 32.274 32.500 0.073 0.000 0.713 337 K HN 0.684 nan 8.250 nan 0.000 0.443 338 W N 1.663 122.931 121.300 -0.053 0.000 2.476 338 W HA -0.002 4.658 4.660 -0.000 0.000 0.281 338 W C 1.834 178.321 176.519 -0.053 0.000 1.230 338 W CA 0.790 58.085 57.345 -0.083 0.000 1.287 338 W CB -0.132 29.254 29.460 -0.123 0.000 1.108 338 W HN 0.126 nan 8.180 nan 0.000 0.567 339 N N 0.222 119.019 118.700 0.161 0.000 2.309 339 N HA -0.209 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 1.001 54.169 53.050 0.198 0.000 0.876 339 N CB -0.525 38.115 38.487 0.256 0.000 0.972 339 N HN 0.287 nan 8.380 nan 0.000 0.434 340 N N 0.605 119.288 118.700 -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 -0.483 113.858 114.554 -0.356 0.000 2.881 341 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 341 T C 2.261 176.595 174.700 -0.610 0.000 1.068 341 T CA 0.655 62.474 62.100 -0.469 0.000 1.131 341 T CB -0.403 68.114 68.868 -0.585 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.200 121.983 121.223 -0.735 0.000 2.027 342 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 342 L C 2.916 179.214 176.870 -0.955 0.000 1.074 342 L CA 1.941 56.286 54.840 -0.824 0.000 0.745 342 L CB -0.429 41.280 42.059 -0.582 0.000 0.898 342 L HN 0.442 nan 8.230 nan 0.000 0.433 343 K N -0.488 119.234 120.400 -1.131 0.000 2.283 343 K HA -0.161 4.159 4.320 -0.000 0.000 0.202 343 K C 1.843 178.138 176.600 -0.510 0.000 1.048 343 K CA 1.030 56.711 56.287 -1.011 0.000 0.948 343 K CB -0.156 32.009 32.500 -0.559 0.000 0.742 343 K HN 0.365 nan 8.250 nan 0.000 0.458 344 Q N 0.959 120.512 119.800 -0.412 0.000 2.020 344 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 344 Q C 2.215 178.036 176.000 -0.298 0.000 0.974 344 Q CA 1.516 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 0.871 121.263 120.570 -0.296 0.000 2.361 345 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 345 I C 2.328 178.339 176.117 -0.176 0.000 1.133 345 I CA 0.858 62.043 61.300 -0.192 0.000 1.413 345 I CB -0.373 37.548 38.000 -0.132 0.000 1.073 345 I HN 0.150 nan 8.210 nan 0.000 0.424 346 A N -0.127 122.530 122.820 -0.272 0.000 2.015 346 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 346 A C 2.118 179.533 177.584 -0.282 0.000 1.163 346 A CA 1.241 53.084 52.037 -0.325 0.000 0.646 346 A CB -0.464 18.199 19.000 -0.562 0.000 0.806 346 A HN 0.351 nan 8.150 nan 0.000 0.448 347 S N -0.030 115.480 115.700 -0.317 0.000 2.942 347 S HA 0.112 4.582 4.470 -0.000 0.000 0.244 347 S C 0.774 175.002 174.600 -0.620 0.000 1.011 347 S CA 0.875 58.855 58.200 -0.367 0.000 1.102 347 S CB -0.457 62.538 63.200 -0.341 0.000 0.812 347 S HN 0.823 nan 8.310 nan 0.000 0.486 348 K N -0.889 119.241 120.400 -0.451 0.000 2.430 348 K HA 0.132 4.452 4.320 -0.000 0.000 0.158 348 K C -0.318 176.166 176.600 -0.194 0.000 1.655 348 K CA -0.287 55.727 56.287 -0.455 0.000 1.051 348 K CB -0.701 31.422 32.500 -0.629 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.317 123.452 121.223 -0.145 0.000 2.499 349 L HA 0.141 4.481 4.340 -0.000 0.000 0.281 349 L C 1.942 178.791 176.870 -0.035 0.000 1.234 349 L CA -0.191 54.610 54.840 -0.065 0.000 0.839 349 L CB 0.250 42.256 42.059 -0.088 0.000 1.104 349 L HN 0.281 nan 8.230 nan 0.000 0.500 350 R N 1.470 121.993 120.500 0.038 0.000 2.586 350 R HA -0.387 3.953 4.340 -0.000 0.000 0.190 350 R C 1.730 178.026 176.300 -0.007 0.000 0.775 350 R CA 2.775 58.918 56.100 0.072 0.000 0.624 350 R CB -0.923 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 0.064 120.255 120.200 -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 1.450 57.840 56.400 -0.016 0.000 0.823 351 E CB 0.088 29.785 29.700 -0.005 0.000 0.736 351 E HN 0.359 nan 8.360 nan 0.000 0.478 352 Q N -2.132 117.612 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 -0.000 0.000 0.282 352 Q C -0.592 175.428 176.000 0.035 0.000 1.163 352 Q CA 0.818 56.527 55.803 -0.156 0.000 0.581 352 Q CB -2.159 26.439 28.738 -0.233 0.000 0.911 352 Q HN 0.513 nan 8.270 nan 0.000 0.335 353 F N -1.410 118.458 119.950 -0.137 0.000 3.084 353 F HA -0.246 4.281 4.527 -0.000 0.000 0.286 353 F C 0.979 176.739 175.800 -0.068 0.000 0.855 353 F CA 1.513 59.458 58.000 -0.091 0.000 1.091 353 F CB -0.879 38.067 39.000 -0.090 0.000 1.177 353 F HN 0.558 nan 8.300 nan 0.000 0.542 354 G N 1.692 110.560 108.800 0.113 0.000 2.257 354 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.235 354 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.235 354 G C 1.014 175.979 174.900 0.109 0.000 1.225 354 G CA 0.186 45.334 45.100 0.079 0.000 0.878 354 G HN 0.714 nan 8.290 nan 0.000 0.505 355 N N 1.110 119.864 118.700 0.089 0.000 2.137 355 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 355 N C 0.593 176.147 175.510 0.074 0.000 1.017 355 N CA 1.185 54.285 53.050 0.084 0.000 0.859 355 N CB 0.013 38.529 38.487 0.049 0.000 1.002 355 N HN 0.481 nan 8.380 nan 0.000 0.428 356 N N -0.924 117.813 118.700 0.062 0.000 4.851 356 N HA 0.067 4.807 4.740 -0.000 0.000 0.190 356 N C -2.025 173.529 175.510 0.073 0.000 1.101 356 N CA -0.287 52.805 53.050 0.070 0.000 0.958 356 N CB 1.111 39.642 38.487 0.074 0.000 1.570 356 N HN 0.236 nan 8.380 nan 0.000 0.601 357 K N -1.485 118.977 120.400 0.103 0.000 3.073 357 K HA 0.346 4.666 4.320 -0.000 0.000 0.300 357 K C -1.539 175.153 176.600 0.153 0.000 1.082 357 K CA -0.755 55.602 56.287 0.117 0.000 0.803 357 K CB -0.097 32.437 32.500 0.058 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.459 116.086 114.554 0.122 0.000 2.761 358 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 358 T C -0.288 174.323 174.700 -0.148 0.000 0.934 358 T CA -0.305 61.761 62.100 -0.057 0.000 1.091 358 T CB -0.039 68.788 68.868 -0.068 0.000 0.896 358 T HN 0.306 nan 8.240 nan 0.000 0.515 359 I N 4.224 124.664 120.570 -0.217 0.000 2.339 359 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 359 I C -0.164 175.787 176.117 -0.277 0.000 0.994 359 I CA -0.384 60.768 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 6.190 126.591 120.570 -0.282 0.000 2.433 360 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 360 I C -1.059 174.957 176.117 -0.169 0.000 1.001 360 I CA -0.620 60.571 61.300 -0.181 0.000 1.119 360 I CB 1.398 39.344 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 0.197 0.000 2.361 361 F HA 0.510 5.037 4.527 -0.000 0.000 0.364 361 F C 0.372 176.300 175.800 0.213 0.000 1.117 361 F CA -0.607 57.544 58.000 0.251 0.000 1.071 361 F CB 0.994 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 1.271 121.887 120.400 0.361 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 55.371 56.287 0.249 0.000 0.900 362 K CB 1.896 34.483 32.500 0.146 0.000 1.297 362 K HN 0.444 nan 8.250 nan 0.000 0.498 363 Q N 0.234 120.150 119.800 0.193 0.000 2.385 363 Q HA 0.225 4.565 4.340 -0.000 0.000 0.262 363 Q C -0.634 175.412 176.000 0.076 0.000 1.050 363 Q CA -0.432 55.465 55.803 0.157 0.000 0.903 363 Q CB 2.007 30.859 28.738 0.191 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.204 115.521 115.700 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 0.322 63.535 63.200 0.022 0.000 0.812 364 S HN 0.590 nan 8.310 nan 0.000 0.500 365 S N 3.052 118.768 115.700 0.027 0.000 2.387 365 S HA 0.322 4.792 4.470 -0.000 0.000 0.226 365 S C 0.958 175.574 174.600 0.026 0.000 1.026 365 S CA 0.562 58.779 58.200 0.028 0.000 0.972 365 S CB -0.305 62.907 63.200 0.021 0.000 0.814 365 S HN 1.157 nan 8.310 nan 0.000 0.477 366 G N -1.402 107.413 108.800 0.025 0.000 2.341 366 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 366 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 366 G C -0.481 174.433 174.900 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 -0.883 107.930 108.800 0.022 0.000 2.384 367 G HA2 0.420 4.380 3.960 -0.000 0.000 0.668 367 G HA3 0.420 4.380 3.960 -0.000 0.000 0.668 367 G C -0.686 174.231 174.900 0.030 0.000 1.280 367 G CA 0.260 45.373 45.100 0.021 0.000 0.992 367 G HN 1.249 nan 8.290 nan 0.000 0.512 368 D N 1.056 121.475 120.400 0.031 0.000 2.515 368 D HA 0.257 4.897 4.640 -0.000 0.000 0.230 368 D C -0.970 175.379 176.300 0.082 0.000 1.181 368 D CA 0.179 54.206 54.000 0.044 0.000 0.875 368 D CB 0.636 41.463 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 0.724 178.224 177.300 0.332 0.000 1.153 369 P CA 1.159 64.382 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 -1.066 119.321 120.200 0.312 0.000 2.204 370 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 370 E C 1.751 178.386 176.600 0.057 0.000 0.990 370 E CA 0.883 57.350 56.400 0.113 0.000 0.821 370 E CB -0.730 29.019 29.700 0.082 0.000 0.750 370 E HN 0.216 nan 8.360 nan 0.000 0.477 371 I N -0.415 120.201 120.570 0.076 0.000 2.494 371 I HA -0.080 4.090 4.170 -0.000 0.000 0.250 371 I C 1.902 178.052 176.117 0.054 0.000 1.112 371 I CA 0.589 61.920 61.300 0.051 0.000 1.438 371 I CB -0.654 37.368 38.000 0.038 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.719 120.678 119.914 0.075 0.000 2.970 372 V HA -0.064 4.056 4.120 -0.000 0.000 0.260 372 V C 1.045 177.204 176.094 0.108 0.000 1.100 372 V CA 1.327 63.674 62.300 0.078 0.000 1.122 372 V CB -1.104 30.766 31.823 0.079 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.390 111.244 114.554 0.132 0.000 2.906 373 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 373 T C -0.474 174.323 174.700 0.162 0.000 1.075 373 T CA -0.608 61.592 62.100 0.166 0.000 1.005 373 T CB 1.639 70.631 68.868 0.206 0.000 1.136 373 T HN 0.206 nan 8.240 nan 0.000 0.498 374 H N 1.633 120.789 119.070 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 0.237 0.000 1.570 374 H CA -0.166 55.991 56.048 0.182 0.000 1.547 374 H CB -0.927 28.956 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.222 120.815 115.700 -0.179 0.000 2.562 375 S HA 0.517 4.987 4.470 -0.000 0.000 0.275 375 S C -0.759 173.690 174.600 -0.251 0.000 1.281 375 S CA -0.330 57.590 58.200 -0.467 0.000 1.045 375 S CB 0.328 63.100 63.200 -0.713 0.000 0.962 375 S HN 0.609 nan 8.310 nan 0.000 0.503 376 F N -0.677 119.058 119.950 -0.358 0.000 2.773 376 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 376 F C -1.101 174.577 175.800 -0.204 0.000 1.160 376 F CA -1.213 56.631 58.000 -0.261 0.000 0.920 376 F CB 1.104 39.888 39.000 -0.361 0.000 1.323 376 F HN 0.412 nan 8.300 nan 0.000 0.457 377 N N 1.490 120.145 118.700 -0.075 0.000 2.527 377 N HA 0.286 5.026 4.740 -0.000 0.000 0.236 377 N C -1.619 173.860 175.510 -0.050 0.000 0.999 377 N CA -0.096 52.772 53.050 -0.303 0.000 0.935 377 N CB 1.310 39.542 38.487 -0.425 0.000 1.132 377 N HN 0.883 nan 8.380 nan 0.000 0.511 378 C N 3.054 122.295 119.300 -0.098 0.000 2.273 378 C HA 0.579 5.039 4.460 -0.000 0.000 0.328 378 C C 1.541 176.528 174.990 -0.006 0.000 1.275 378 C CA 0.446 59.397 59.018 -0.111 0.000 1.704 378 C CB -1.041 26.326 27.740 -0.620 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.333 113.131 108.800 -0.004 0.000 2.321 379 G HA2 0.133 4.093 3.960 -0.000 0.000 0.287 379 G HA3 0.133 4.093 3.960 -0.000 0.000 0.287 379 G C 1.272 176.201 174.900 0.048 0.000 1.018 379 G CA 1.279 46.397 45.100 0.028 0.000 0.855 379 G HN 2.706 nan 8.290 nan 0.000 0.507 380 G N -1.712 107.105 108.800 0.029 0.000 2.336 380 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.233 380 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.233 380 G C 0.343 175.201 174.900 -0.071 0.000 1.053 380 G CA 0.787 45.895 45.100 0.014 0.000 0.625 380 G HN 0.941 nan 8.290 nan 0.000 0.511 381 E N 0.073 120.278 120.200 0.009 0.000 2.349 381 E HA 0.567 4.917 4.350 -0.000 0.000 0.262 381 E C -0.620 175.951 176.600 -0.048 0.000 1.088 381 E CA -0.485 55.949 56.400 0.056 0.000 0.899 381 E CB 0.495 30.287 29.700 0.153 0.000 1.044 381 E HN 0.210 nan 8.360 nan 0.000 0.420 382 F N 1.476 121.468 119.950 0.069 0.000 2.361 382 F HA 0.256 4.783 4.527 -0.000 0.000 0.364 382 F C -0.034 175.755 175.800 -0.020 0.000 1.120 382 F CA -0.507 57.511 58.000 0.030 0.000 1.102 382 F CB 0.364 39.414 39.000 0.082 0.000 1.183 382 F HN 0.210 nan 8.300 nan 0.000 0.476 383 F N 2.807 122.478 119.950 -0.465 0.000 2.399 383 F HA 0.380 4.907 4.527 -0.000 0.000 0.334 383 F C -0.600 174.874 175.800 -0.544 0.000 1.097 383 F CA -1.099 56.565 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 1.731 121.970 120.300 -0.103 0.000 2.646 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.334 384 Y C -0.401 175.538 175.900 0.065 0.000 1.004 384 Y CA -0.950 57.137 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 3.589 123.025 119.300 0.225 0.000 2.394 385 C HA 0.223 4.683 4.460 -0.000 0.000 0.362 385 C C 0.650 175.784 174.990 0.240 0.000 1.268 385 C CA -0.788 58.403 59.018 0.288 0.000 1.828 385 C CB -0.929 27.078 27.740 0.445 0.000 2.442 385 C HN 0.757 nan 8.230 nan 0.000 0.549 386 N N 2.239 121.050 118.700 0.185 0.000 2.431 386 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 386 N C 0.743 176.333 175.510 0.134 0.000 1.184 386 N CA 0.280 53.420 53.050 0.149 0.000 0.943 386 N CB 0.796 39.351 38.487 0.113 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.193 116.990 115.700 0.160 0.000 2.575 387 S HA 0.053 4.523 4.470 -0.000 0.000 0.237 387 S C 1.122 175.814 174.600 0.154 0.000 0.975 387 S CA -0.406 57.879 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 2.942 117.577 114.554 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 1.845 64.026 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 0.611 nan 8.240 nan 0.000 0.471 389 Q N -0.165 119.640 119.800 0.008 0.000 2.436 389 Q HA 0.170 4.510 4.340 -0.000 0.000 0.209 389 Q C 1.983 177.891 176.000 -0.154 0.000 0.965 389 Q CA 0.559 56.333 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 -1.326 119.694 121.223 -0.339 0.000 2.357 390 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 390 L C 0.090 176.588 176.870 -0.620 0.000 1.075 390 L CA 0.235 54.585 54.840 -0.817 0.000 0.830 390 L CB 0.427 41.502 42.059 -1.639 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.199 120.216 119.950 0.112 0.000 2.389 391 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 391 F C -0.134 175.788 175.800 0.204 0.000 1.204 391 F CA -0.656 57.459 58.000 0.191 0.000 1.209 391 F CB 0.184 39.281 39.000 0.160 0.000 1.460 391 F HN -0.102 nan 8.300 nan 0.000 0.537 392 N N 1.507 120.391 118.700 0.307 0.000 2.976 392 N HA 0.371 5.111 4.740 -0.000 0.000 0.220 392 N C -1.343 174.269 175.510 0.170 0.000 1.428 392 N CA -0.020 53.161 53.050 0.219 0.000 0.748 392 N CB 0.710 39.281 38.487 0.140 0.000 1.484 392 N HN 0.317 nan 8.380 nan 0.000 0.578 393 S N -0.263 115.564 115.700 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 0.034 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 1.027 115.335 114.554 -0.409 0.000 2.912 394 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 394 T C -1.623 172.629 174.700 -0.747 0.000 1.052 394 T CA -0.440 61.404 62.100 -0.426 0.000 0.996 394 T CB 0.806 69.476 68.868 -0.329 0.000 1.070 394 T HN 0.710 nan 8.240 nan 0.000 0.465 395 W N 0.701 121.747 121.300 -0.423 0.000 3.018 395 W HA 0.804 5.464 4.660 -0.000 0.000 0.382 395 W C -1.378 174.709 176.519 -0.721 0.000 1.161 395 W CA -0.950 56.172 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 0.000 120.087 119.950 0.228 0.000 2.286 396 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 396 F CA 0.000 58.058 58.000 0.097 0.000 1.383 396 F CB 0.000 39.040 39.000 0.067 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574