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 3mqi_1_B DATA FIRST_RESID 259 DATA SEQUENCE HATPCIKAIS PSEGWTTGGA TVIIIGDNFF DGLQVIFGTM LVWSELITPH DATA SEQUENCE AIRVQTPPRH IPGVVEVTLS YKSKQFCKGT PGRFIYTALN 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 259 H HA 0.000 nan 4.556 nan 0.000 0.296 259 H C 0.000 175.321 175.328 -0.012 0.000 0.993 259 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 259 H CB 0.000 29.764 29.762 0.003 0.000 1.292 260 A N 1.623 124.425 122.820 -0.030 0.000 2.945 260 A HA -0.142 4.177 4.320 -0.002 0.000 0.263 260 A C 1.023 178.571 177.584 -0.059 0.000 1.293 260 A CA 1.682 53.693 52.037 -0.044 0.000 0.944 260 A CB -2.210 16.769 19.000 -0.035 0.000 1.093 260 A HN 1.761 nan 8.150 nan 0.000 0.786 261 T N 2.033 116.544 114.554 -0.071 0.000 2.806 261 T HA 0.507 4.856 4.350 -0.002 0.000 0.290 261 T C -2.474 172.100 174.700 -0.210 0.000 0.966 261 T CA -0.815 61.198 62.100 -0.145 0.000 1.060 261 T CB 1.141 69.974 68.868 -0.059 0.000 0.927 261 T HN 0.229 nan 8.240 nan 0.000 0.485 262 P HA 0.186 nan 4.420 nan 0.000 0.264 262 P C -0.657 176.587 177.300 -0.094 0.000 1.193 262 P CA -0.315 62.663 63.100 -0.204 0.000 0.763 262 P CB 0.009 31.503 31.700 -0.344 0.000 0.810 263 C N 2.526 121.832 119.300 0.009 0.000 2.985 263 C HA 0.616 5.074 4.460 -0.002 0.000 0.314 263 C C -0.407 174.659 174.990 0.128 0.000 1.215 263 C CA -1.173 57.878 59.018 0.055 0.000 1.414 263 C CB 0.288 28.022 27.740 -0.010 0.000 1.842 263 C HN 0.408 nan 8.230 nan 0.000 0.477 264 I N 2.364 123.021 120.570 0.145 0.000 2.342 264 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 264 I C 1.205 177.369 176.117 0.078 0.000 1.010 264 I CA 0.066 61.465 61.300 0.166 0.000 1.308 264 I CB 1.338 39.395 38.000 0.095 0.000 1.400 264 I HN 0.956 nan 8.210 nan 0.000 0.488 265 K N 5.626 126.070 120.400 0.072 0.000 2.141 265 K HA 0.368 4.687 4.320 -0.002 0.000 0.202 265 K C 0.418 177.041 176.600 0.039 0.000 1.045 265 K CA 0.594 56.901 56.287 0.033 0.000 0.971 265 K CB 0.460 32.966 32.500 0.010 0.000 0.795 265 K HN 0.750 nan 8.250 nan 0.000 0.459 266 A N 0.251 123.106 122.820 0.059 0.000 2.581 266 A HA 0.625 4.944 4.320 -0.002 0.000 0.290 266 A C -1.644 175.977 177.584 0.062 0.000 1.119 266 A CA -0.861 51.205 52.037 0.049 0.000 0.670 266 A CB 1.071 20.092 19.000 0.035 0.000 1.280 266 A HN 0.157 nan 8.150 nan 0.000 0.425 267 I N 0.414 121.019 120.570 0.058 0.000 2.569 267 I HA 0.586 4.755 4.170 -0.002 0.000 0.290 267 I C -0.424 175.744 176.117 0.086 0.000 1.088 267 I CA -0.438 60.908 61.300 0.077 0.000 1.047 267 I CB 2.333 40.392 38.000 0.098 0.000 1.237 267 I HN 0.484 nan 8.210 nan 0.000 0.421 268 S N 7.040 122.793 115.700 0.088 0.000 2.736 268 S HA 0.557 5.026 4.470 -0.002 0.000 0.285 268 S C -2.725 171.924 174.600 0.081 0.000 1.163 268 S CA -1.114 57.129 58.200 0.071 0.000 1.025 268 S CB 1.581 64.808 63.200 0.046 0.000 1.030 268 S HN 0.336 nan 8.310 nan 0.000 0.486 269 P HA 0.273 nan 4.420 nan 0.000 0.276 269 P C 0.172 177.557 177.300 0.141 0.000 1.244 269 P CA -0.495 62.643 63.100 0.063 0.000 0.801 269 P CB 0.958 32.664 31.700 0.010 0.000 1.006 270 S N -1.215 114.489 115.700 0.007 0.000 2.597 270 S HA 0.192 4.661 4.470 -0.002 0.000 0.224 270 S C 0.205 174.472 174.600 -0.554 0.000 0.955 270 S CA -0.199 57.976 58.200 -0.042 0.000 0.933 270 S CB -0.376 62.797 63.200 -0.045 0.000 0.788 270 S HN 0.495 nan 8.310 nan 0.000 0.488 271 E N -0.369 119.434 120.200 -0.661 0.000 2.331 271 E HA 0.690 5.039 4.350 -0.002 0.000 0.275 271 E C -0.573 175.555 176.600 -0.788 0.000 0.895 271 E CA -0.966 54.866 56.400 -0.946 0.000 0.753 271 E CB 2.186 31.559 29.700 -0.545 0.000 1.216 271 E HN 0.328 nan 8.360 nan 0.000 0.434 272 G N 1.031 109.340 108.800 -0.818 0.000 2.677 272 G HA2 0.423 4.382 3.960 -0.002 0.000 0.291 272 G HA3 0.423 4.382 3.960 -0.002 0.000 0.291 272 G C -1.748 172.983 174.900 -0.281 0.000 1.435 272 G CA -0.937 43.941 45.100 -0.370 0.000 0.826 272 G HN 0.374 nan 8.290 nan 0.000 0.491 273 W N 0.705 122.054 121.300 0.082 0.000 2.190 273 W HA 0.316 4.976 4.660 0.000 0.000 0.330 273 W C 2.058 178.743 176.519 0.277 0.000 1.299 273 W CA 0.214 57.635 57.345 0.126 0.000 1.215 273 W CB 0.903 30.405 29.460 0.070 0.000 1.147 273 W HN 0.731 nan 8.180 nan 0.000 0.563 274 T N -2.810 112.062 114.554 0.530 0.000 2.869 274 T HA -0.280 4.069 4.350 -0.002 0.000 0.270 274 T C 1.418 176.235 174.700 0.194 0.000 1.082 274 T CA 1.852 64.156 62.100 0.340 0.000 1.123 274 T CB -0.813 68.144 68.868 0.148 0.000 0.856 274 T HN 0.591 nan 8.240 nan 0.000 0.499 275 T N -1.249 113.433 114.554 0.213 0.000 3.085 275 T HA 0.424 4.773 4.350 -0.002 0.000 0.263 275 T C 1.517 176.287 174.700 0.116 0.000 1.127 275 T CA 0.157 62.320 62.100 0.105 0.000 1.103 275 T CB -0.973 67.930 68.868 0.059 0.000 0.921 275 T HN 1.105 nan 8.240 nan 0.000 0.510 276 G N 0.666 109.592 108.800 0.209 0.000 2.697 276 G HA2 0.237 4.196 3.960 -0.002 0.000 0.240 276 G HA3 0.237 4.196 3.960 -0.002 0.000 0.240 276 G C 0.759 175.701 174.900 0.070 0.000 1.346 276 G CA 0.059 45.241 45.100 0.137 0.000 0.887 276 G HN 1.601 nan 8.290 nan 0.000 0.569 277 G N -2.073 106.721 108.800 -0.009 0.000 2.199 277 G HA2 0.237 4.196 3.960 -0.002 0.000 0.254 277 G HA3 0.237 4.196 3.960 -0.002 0.000 0.254 277 G C 1.047 175.946 174.900 -0.002 0.000 0.982 277 G CA 1.280 46.373 45.100 -0.012 0.000 0.632 277 G HN 2.612 nan 8.290 nan 0.000 0.529 278 A N 0.599 123.422 122.820 0.006 0.000 2.440 278 A HA 0.624 4.943 4.320 -0.002 0.000 0.251 278 A C 0.802 178.372 177.584 -0.023 0.000 1.089 278 A CA 1.099 53.148 52.037 0.020 0.000 0.779 278 A CB 0.273 19.307 19.000 0.056 0.000 1.022 278 A HN 0.789 nan 8.150 nan 0.000 0.492 279 T N 2.142 116.698 114.554 0.004 0.000 2.834 279 T HA 0.427 4.776 4.350 -0.002 0.000 0.298 279 T C -0.093 174.615 174.700 0.013 0.000 0.966 279 T CA 0.083 62.184 62.100 0.001 0.000 1.141 279 T CB 0.361 69.239 68.868 0.016 0.000 0.905 279 T HN 0.435 nan 8.240 nan 0.000 0.535 280 V N 4.965 124.884 119.914 0.008 0.000 2.656 280 V HA 0.444 4.563 4.120 -0.002 0.000 0.307 280 V C -0.487 175.632 176.094 0.042 0.000 1.051 280 V CA -1.012 61.313 62.300 0.041 0.000 0.893 280 V CB 2.028 33.879 31.823 0.048 0.000 0.999 280 V HN 0.703 nan 8.190 nan 0.000 0.426 281 I N 5.348 125.949 120.570 0.051 0.000 2.336 281 I HA 0.499 4.668 4.170 -0.002 0.000 0.292 281 I C -0.192 175.959 176.117 0.056 0.000 0.991 281 I CA -0.389 60.940 61.300 0.048 0.000 1.227 281 I CB 1.438 39.469 38.000 0.052 0.000 1.366 281 I HN 0.431 nan 8.210 nan 0.000 0.466 282 I N 7.076 127.672 120.570 0.044 0.000 2.406 282 I HA 0.439 4.608 4.170 -0.002 0.000 0.290 282 I C 0.120 176.359 176.117 0.203 0.000 0.999 282 I CA -0.621 60.717 61.300 0.063 0.000 1.124 282 I CB 1.745 39.712 38.000 -0.055 0.000 1.289 282 I HN 0.472 nan 8.210 nan 0.000 0.441 283 I N 2.571 123.279 120.570 0.229 0.000 2.750 283 I HA 1.055 5.223 4.170 -0.002 0.000 0.308 283 I C 0.247 176.517 176.117 0.255 0.000 1.016 283 I CA -0.239 61.224 61.300 0.273 0.000 1.098 283 I CB 2.016 40.093 38.000 0.128 0.000 1.279 283 I HN 0.678 nan 8.210 nan 0.000 0.454 284 G N 2.920 111.725 108.800 0.007 0.000 2.498 284 G HA2 0.245 4.204 3.960 -0.002 0.000 0.181 284 G HA3 0.245 4.204 3.960 -0.002 0.000 0.181 284 G C -2.105 172.477 174.900 -0.531 0.000 1.169 284 G CA -0.461 44.475 45.100 -0.273 0.000 0.992 284 G HN 0.652 nan 8.290 nan 0.000 0.490 285 D N 0.761 120.685 120.400 -0.793 0.000 2.732 285 D HA 0.449 5.088 4.640 -0.002 0.000 0.229 285 D C -0.394 175.472 176.300 -0.722 0.000 1.152 285 D CA -0.419 53.234 54.000 -0.578 0.000 0.854 285 D CB 1.808 42.483 40.800 -0.209 0.000 1.590 285 D HN 0.454 nan 8.370 nan 0.000 0.468 286 N N 0.422 118.794 118.700 -0.547 0.000 2.818 286 N HA -0.170 4.569 4.740 -0.002 0.000 0.250 286 N C -0.424 175.066 175.510 -0.033 0.000 1.108 286 N CA 0.526 53.429 53.050 -0.245 0.000 0.745 286 N CB -1.368 37.025 38.487 -0.156 0.000 1.104 286 N HN 0.266 nan 8.380 nan 0.000 0.557 287 F N 1.236 121.088 119.950 -0.164 0.000 2.406 287 F HA 0.585 5.111 4.527 -0.002 0.000 0.327 287 F C 1.156 176.894 175.800 -0.103 0.000 1.153 287 F CA -0.612 57.246 58.000 -0.237 0.000 1.218 287 F CB 0.150 39.020 39.000 -0.215 0.000 1.215 287 F HN 0.071 nan 8.300 nan 0.000 0.570 288 F N -2.148 117.824 119.950 0.036 0.000 2.741 288 F HA 0.476 5.002 4.527 -0.001 0.000 0.313 288 F C -1.097 174.651 175.800 -0.087 0.000 1.153 288 F CA -1.783 56.181 58.000 -0.060 0.000 0.931 288 F CB 0.256 39.179 39.000 -0.128 0.000 1.335 288 F HN 0.137 nan 8.300 nan 0.000 0.460 289 D N 0.781 121.290 120.400 0.182 0.000 2.472 289 D HA 0.388 5.027 4.640 -0.002 0.000 0.237 289 D C 1.236 177.605 176.300 0.115 0.000 1.141 289 D CA 2.098 56.154 54.000 0.093 0.000 0.875 289 D CB 0.815 41.670 40.800 0.091 0.000 1.192 289 D HN 1.196 nan 8.370 nan 0.000 0.450 290 G N 0.883 109.706 108.800 0.039 0.000 2.179 290 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 290 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 290 G C 0.269 175.244 174.900 0.124 0.000 0.977 290 G CA 0.247 45.417 45.100 0.117 0.000 0.641 290 G HN 0.505 nan 8.290 nan 0.000 0.533 291 L N 1.040 122.154 121.223 -0.181 0.000 2.416 291 L HA 0.642 4.981 4.340 -0.002 0.000 0.272 291 L C 0.419 177.277 176.870 -0.020 0.000 1.161 291 L CA 0.205 54.886 54.840 -0.264 0.000 0.845 291 L CB 0.727 42.325 42.059 -0.769 0.000 1.119 291 L HN 0.409 nan 8.230 nan 0.000 0.464 292 Q N 2.759 122.630 119.800 0.118 0.000 2.297 292 Q HA 0.757 5.096 4.340 -0.002 0.000 0.269 292 Q C -1.418 174.626 176.000 0.074 0.000 1.051 292 Q CA -0.942 54.968 55.803 0.177 0.000 0.869 292 Q CB 2.493 31.419 28.738 0.313 0.000 1.346 292 Q HN 0.503 nan 8.270 nan 0.000 0.457 293 V N 1.580 121.534 119.914 0.065 0.000 2.656 293 V HA 0.492 4.611 4.120 -0.002 0.000 0.307 293 V C -0.882 175.236 176.094 0.041 0.000 1.051 293 V CA -0.652 61.647 62.300 -0.002 0.000 0.893 293 V CB 1.832 33.637 31.823 -0.030 0.000 0.999 293 V HN 0.597 nan 8.190 nan 0.000 0.426 294 I N 4.185 124.738 120.570 -0.028 0.000 2.355 294 I HA 0.412 4.581 4.170 -0.002 0.000 0.288 294 I C -0.956 175.127 176.117 -0.056 0.000 0.999 294 I CA -0.154 61.158 61.300 0.019 0.000 1.163 294 I CB 1.244 39.254 38.000 0.015 0.000 1.316 294 I HN 0.447 nan 8.210 nan 0.000 0.454 295 F N 5.522 125.463 119.950 -0.015 0.000 2.377 295 F HA 0.400 4.927 4.527 -0.001 0.000 0.360 295 F C 1.399 177.248 175.800 0.082 0.000 1.147 295 F CA 0.351 58.371 58.000 0.034 0.000 1.170 295 F CB 0.787 39.809 39.000 0.037 0.000 1.339 295 F HN 0.805 nan 8.300 nan 0.000 0.552 296 G N 2.456 111.356 108.800 0.167 0.000 5.059 296 G HA2 -0.461 3.498 3.960 -0.002 0.000 0.336 296 G HA3 -0.461 3.498 3.960 -0.002 0.000 0.336 296 G C 1.179 176.128 174.900 0.082 0.000 1.364 296 G CA 1.097 46.274 45.100 0.129 0.000 1.020 296 G HN 0.754 nan 8.290 nan 0.000 0.807 297 T N -2.536 112.066 114.554 0.080 0.000 3.016 297 T HA 0.646 4.995 4.350 -0.002 0.000 0.271 297 T C 0.644 175.365 174.700 0.034 0.000 0.968 297 T CA 0.815 62.940 62.100 0.042 0.000 0.891 297 T CB 0.364 69.245 68.868 0.022 0.000 1.149 297 T HN 0.384 nan 8.240 nan 0.000 0.524 298 M N 2.363 122.000 119.600 0.062 0.000 2.113 298 M HA 0.518 4.997 4.480 -0.002 0.000 0.352 298 M C -0.712 175.615 176.300 0.046 0.000 1.170 298 M CA -0.575 54.742 55.300 0.029 0.000 1.053 298 M CB 1.808 34.416 32.600 0.015 0.000 1.601 298 M HN 0.224 nan 8.290 nan 0.000 0.459 299 L N 5.621 126.825 121.223 -0.032 0.000 2.289 299 L HA 0.809 5.148 4.340 -0.002 0.000 0.285 299 L C -0.723 176.029 176.870 -0.198 0.000 1.049 299 L CA -0.745 54.061 54.840 -0.057 0.000 0.804 299 L CB 0.641 42.664 42.059 -0.061 0.000 1.195 299 L HN 0.668 nan 8.230 nan 0.000 0.428 300 V N 0.608 120.440 119.914 -0.138 0.000 3.074 300 V HA 0.576 4.695 4.120 -0.002 0.000 0.314 300 V C -0.578 175.456 176.094 -0.100 0.000 1.117 300 V CA -1.065 61.066 62.300 -0.283 0.000 1.014 300 V CB 1.273 33.005 31.823 -0.151 0.000 1.057 300 V HN 0.870 nan 8.190 nan 0.000 0.438 301 W N 1.119 122.428 121.300 0.016 0.000 2.093 301 W HA 0.619 5.278 4.660 -0.002 0.000 0.352 301 W C 0.740 177.251 176.519 -0.014 0.000 1.294 301 W CA 0.048 57.397 57.345 0.006 0.000 1.290 301 W CB 0.898 30.362 29.460 0.007 0.000 1.149 301 W HN 0.923 nan 8.180 nan 0.000 0.606 302 S N -0.143 115.698 115.700 0.235 0.000 2.634 302 S HA 0.496 4.965 4.470 -0.002 0.000 0.296 302 S C -1.132 173.495 174.600 0.045 0.000 1.104 302 S CA -1.103 57.141 58.200 0.073 0.000 0.920 302 S CB 2.180 65.348 63.200 -0.053 0.000 1.111 302 S HN 0.562 nan 8.310 nan 0.000 0.493 303 E N 1.032 121.240 120.200 0.012 0.000 2.191 303 E HA 0.430 4.779 4.350 -0.002 0.000 0.263 303 E C -1.443 175.150 176.600 -0.011 0.000 0.881 303 E CA -0.855 55.550 56.400 0.009 0.000 0.757 303 E CB 1.248 30.962 29.700 0.025 0.000 1.147 303 E HN 0.638 nan 8.360 nan 0.000 0.414 304 L N 5.471 126.687 121.223 -0.011 0.000 2.416 304 L HA 0.217 4.556 4.340 -0.002 0.000 0.272 304 L C 0.202 177.089 176.870 0.028 0.000 1.161 304 L CA 0.696 55.536 54.840 0.001 0.000 0.845 304 L CB 0.656 42.721 42.059 0.010 0.000 1.119 304 L HN 0.774 nan 8.230 nan 0.000 0.464 305 I N 1.562 122.162 120.570 0.050 0.000 3.194 305 I HA 0.161 4.330 4.170 -0.002 0.000 0.271 305 I C 0.487 176.642 176.117 0.064 0.000 1.150 305 I CA 0.745 62.078 61.300 0.055 0.000 1.440 305 I CB 0.182 38.219 38.000 0.063 0.000 1.276 305 I HN 0.771 nan 8.210 nan 0.000 0.457 306 T N -3.415 111.192 114.554 0.087 0.000 2.762 306 T HA 0.348 4.697 4.350 -0.002 0.000 0.301 306 T C -2.554 172.180 174.700 0.057 0.000 1.299 306 T CA -1.459 60.688 62.100 0.077 0.000 1.005 306 T CB 1.413 70.348 68.868 0.111 0.000 1.377 306 T HN -0.319 nan 8.240 nan 0.000 0.504 307 P HA 0.053 nan 4.420 nan 0.000 0.236 307 P C 0.650 177.649 177.300 -0.501 0.000 1.172 307 P CA 0.838 63.800 63.100 -0.230 0.000 0.759 307 P CB -0.134 31.348 31.700 -0.363 0.000 0.843 308 H N -2.524 116.513 119.070 -0.055 0.000 2.986 308 H HA 0.545 5.100 4.556 -0.002 0.000 0.267 308 H C 0.438 175.801 175.328 0.058 0.000 1.072 308 H CA 0.021 55.967 56.048 -0.170 0.000 1.202 308 H CB 1.029 30.720 29.762 -0.118 0.000 1.535 308 H HN 0.002 nan 8.280 nan 0.000 0.522 309 A N 1.693 124.714 122.820 0.335 0.000 2.455 309 A HA 0.618 4.937 4.320 -0.002 0.000 0.300 309 A C -0.322 177.408 177.584 0.243 0.000 1.040 309 A CA -0.703 51.539 52.037 0.341 0.000 0.697 309 A CB 1.585 20.694 19.000 0.183 0.000 1.265 309 A HN 0.261 nan 8.150 nan 0.000 0.407 310 I N -1.069 119.549 120.570 0.080 0.000 3.067 310 I HA 0.832 5.001 4.170 -0.002 0.000 0.312 310 I C -0.347 175.746 176.117 -0.039 0.000 1.073 310 I CA -1.122 60.133 61.300 -0.075 0.000 1.016 310 I CB 2.126 39.932 38.000 -0.323 0.000 1.227 310 I HN 0.683 nan 8.210 nan 0.000 0.456 311 R N 2.988 123.470 120.500 -0.029 0.000 2.513 311 R HA 0.760 5.099 4.340 -0.002 0.000 0.301 311 R C -1.547 174.755 176.300 0.003 0.000 0.968 311 R CA -0.509 55.590 56.100 -0.001 0.000 0.872 311 R CB 2.142 32.450 30.300 0.014 0.000 1.177 311 R HN 0.783 nan 8.270 nan 0.000 0.444 312 V N 0.421 120.342 119.914 0.012 0.000 3.102 312 V HA 0.556 4.675 4.120 -0.002 0.000 0.312 312 V C -1.098 174.976 176.094 -0.034 0.000 1.135 312 V CA -1.107 61.203 62.300 0.016 0.000 1.022 312 V CB 2.308 34.178 31.823 0.078 0.000 1.056 312 V HN 0.635 nan 8.190 nan 0.000 0.436 313 Q N 1.995 121.751 119.800 -0.074 0.000 2.290 313 Q HA 0.397 4.736 4.340 -0.002 0.000 0.259 313 Q C 0.101 175.926 176.000 -0.292 0.000 0.941 313 Q CA -0.189 55.536 55.803 -0.129 0.000 0.912 313 Q CB 1.691 30.380 28.738 -0.081 0.000 1.244 313 Q HN 1.099 nan 8.270 nan 0.000 0.441 314 T N 0.718 115.029 114.554 -0.405 0.000 2.928 314 T HA 0.252 4.601 4.350 -0.002 0.000 0.305 314 T C -2.114 172.336 174.700 -0.417 0.000 1.035 314 T CA -1.082 60.579 62.100 -0.731 0.000 1.145 314 T CB 0.313 68.797 68.868 -0.640 0.000 0.963 314 T HN 0.294 nan 8.240 nan 0.000 0.545 315 P HA 0.393 nan 4.420 nan 0.000 0.276 315 P C -2.803 174.454 177.300 -0.071 0.000 1.244 315 P CA -2.110 60.867 63.100 -0.206 0.000 0.801 315 P CB -0.196 31.390 31.700 -0.190 0.000 1.006 316 P HA 0.329 nan 4.420 nan 0.000 0.274 316 P C -0.359 176.825 177.300 -0.194 0.000 1.231 316 P CA -0.054 63.011 63.100 -0.058 0.000 0.790 316 P CB 0.627 32.299 31.700 -0.047 0.000 0.951 317 R N 0.892 121.190 120.500 -0.336 0.000 2.575 317 R HA 0.234 4.573 4.340 -0.002 0.000 0.293 317 R C 1.163 177.355 176.300 -0.180 0.000 0.983 317 R CA -0.534 55.330 56.100 -0.393 0.000 0.887 317 R CB 0.691 30.439 30.300 -0.920 0.000 1.184 317 R HN 0.604 nan 8.270 nan 0.000 0.445 318 H N 2.355 121.336 119.070 -0.148 0.000 2.387 318 H HA -0.004 4.551 4.556 -0.001 0.000 0.299 318 H C 0.089 175.382 175.328 -0.058 0.000 1.090 318 H CA 1.505 57.505 56.048 -0.080 0.000 1.332 318 H CB 0.482 30.209 29.762 -0.059 0.000 1.386 318 H HN 0.295 nan 8.280 nan 0.000 0.516 319 I N 1.413 122.004 120.570 0.035 0.000 2.509 319 I HA 0.209 4.378 4.170 -0.002 0.000 0.293 319 I C -1.941 174.188 176.117 0.021 0.000 1.020 319 I CA -2.209 59.111 61.300 0.032 0.000 1.088 319 I CB 2.182 40.211 38.000 0.048 0.000 1.267 319 I HN -0.046 nan 8.210 nan 0.000 0.430 320 P HA 0.452 nan 4.420 nan 0.000 0.271 320 P C -0.131 177.236 177.300 0.113 0.000 1.244 320 P CA 0.021 63.192 63.100 0.117 0.000 0.793 320 P CB 0.714 32.480 31.700 0.110 0.000 0.984 321 G N -1.557 107.331 108.800 0.147 0.000 2.347 321 G HA2 0.100 4.059 3.960 -0.002 0.000 0.477 321 G HA3 0.100 4.059 3.960 -0.002 0.000 0.477 321 G C -1.392 173.602 174.900 0.157 0.000 1.349 321 G CA -0.774 44.396 45.100 0.116 0.000 1.000 321 G HN 0.397 nan 8.290 nan 0.000 0.605 322 V N 0.287 120.265 119.914 0.107 0.000 2.614 322 V HA 0.542 4.661 4.120 -0.002 0.000 0.291 322 V C 1.097 177.287 176.094 0.159 0.000 1.049 322 V CA 0.249 62.613 62.300 0.107 0.000 1.038 322 V CB 0.845 32.701 31.823 0.055 0.000 0.980 322 V HN 1.641 nan 8.190 nan 0.000 0.481 323 V N 1.622 121.665 119.914 0.216 0.000 2.769 323 V HA 0.656 4.775 4.120 -0.002 0.000 0.312 323 V C -0.372 175.804 176.094 0.137 0.000 1.061 323 V CA -0.970 61.456 62.300 0.209 0.000 0.931 323 V CB 1.854 33.877 31.823 0.333 0.000 1.010 323 V HN 0.829 nan 8.190 nan 0.000 0.433 324 E N 1.700 121.951 120.200 0.085 0.000 2.313 324 E HA 0.536 4.885 4.350 -0.002 0.000 0.276 324 E C -1.050 175.540 176.600 -0.016 0.000 1.031 324 E CA -0.435 55.985 56.400 0.035 0.000 0.857 324 E CB 1.897 31.614 29.700 0.029 0.000 1.040 324 E HN 0.657 nan 8.360 nan 0.000 0.408 325 V N 3.533 123.396 119.914 -0.083 0.000 2.384 325 V HA 0.362 4.481 4.120 -0.002 0.000 0.287 325 V C 0.172 176.181 176.094 -0.143 0.000 1.020 325 V CA -0.520 61.641 62.300 -0.232 0.000 0.850 325 V CB 1.333 32.906 31.823 -0.417 0.000 0.987 325 V HN 0.855 nan 8.190 nan 0.000 0.436 326 T N 2.908 117.389 114.554 -0.121 0.000 2.887 326 T HA 0.827 5.176 4.350 -0.002 0.000 0.292 326 T C -0.719 173.973 174.700 -0.012 0.000 1.087 326 T CA -0.836 61.246 62.100 -0.029 0.000 1.009 326 T CB 1.699 70.579 68.868 0.020 0.000 1.203 326 T HN 0.280 nan 8.240 nan 0.000 0.518 327 L N 0.967 122.244 121.223 0.090 0.000 2.332 327 L HA 0.855 5.194 4.340 -0.002 0.000 0.269 327 L C 0.246 177.271 176.870 0.258 0.000 1.016 327 L CA -0.930 54.005 54.840 0.158 0.000 0.809 327 L CB 1.851 44.028 42.059 0.197 0.000 1.280 327 L HN 0.867 nan 8.230 nan 0.000 0.447 328 S N 0.096 115.949 115.700 0.255 0.000 2.537 328 S HA 0.648 5.117 4.470 -0.002 0.000 0.271 328 S C -2.090 172.678 174.600 0.280 0.000 1.148 328 S CA -0.430 57.853 58.200 0.137 0.000 0.868 328 S CB 1.457 64.704 63.200 0.077 0.000 1.115 328 S HN 0.455 nan 8.310 nan 0.000 0.461 329 Y N 3.139 123.429 120.300 -0.016 0.000 2.482 329 Y HA 0.446 4.995 4.550 -0.002 0.000 0.334 329 Y C -0.379 175.537 175.900 0.027 0.000 1.091 329 Y CA -1.004 57.169 58.100 0.123 0.000 1.027 329 Y CB 1.068 39.775 38.460 0.411 0.000 1.306 329 Y HN 0.800 nan 8.280 nan 0.000 0.446 330 K N 4.029 124.195 120.400 -0.390 0.000 3.071 330 K HA -0.218 4.101 4.320 -0.002 0.000 0.262 330 K C 0.268 176.767 176.600 -0.169 0.000 0.977 330 K CA 1.358 57.422 56.287 -0.371 0.000 0.721 330 K CB -1.883 30.289 32.500 -0.546 0.000 1.293 330 K HN 0.977 nan 8.250 nan 0.000 0.475 331 S N -2.213 113.443 115.700 -0.074 0.000 3.490 331 S HA -0.214 4.255 4.470 -0.002 0.000 0.301 331 S C -0.086 174.469 174.600 -0.075 0.000 1.233 331 S CA 1.654 59.828 58.200 -0.042 0.000 0.914 331 S CB -0.757 62.423 63.200 -0.035 0.000 1.047 331 S HN 0.526 nan 8.310 nan 0.000 0.602 332 K N 1.135 121.460 120.400 -0.126 0.000 2.559 332 K HA 0.328 4.647 4.320 -0.002 0.000 0.249 332 K C -0.190 176.225 176.600 -0.308 0.000 0.958 332 K CA -0.369 55.807 56.287 -0.185 0.000 0.901 332 K CB 1.546 33.929 32.500 -0.196 0.000 1.124 332 K HN 0.342 nan 8.250 nan 0.000 0.437 333 Q N 3.109 122.792 119.800 -0.195 0.000 2.337 333 Q HA 0.110 4.449 4.340 -0.002 0.000 0.270 333 Q C -1.007 174.872 176.000 -0.203 0.000 1.002 333 Q CA 0.125 55.836 55.803 -0.153 0.000 0.888 333 Q CB 0.429 29.144 28.738 -0.039 0.000 1.222 333 Q HN 0.314 nan 8.270 nan 0.000 0.400 334 F N 1.812 121.810 119.950 0.079 0.000 2.377 334 F HA 0.422 4.947 4.527 -0.002 0.000 0.328 334 F C 0.152 175.985 175.800 0.055 0.000 1.094 334 F CA -0.730 57.318 58.000 0.079 0.000 1.093 334 F CB 1.415 40.474 39.000 0.099 0.000 1.214 334 F HN 0.438 nan 8.300 nan 0.000 0.518 335 C N 3.051 122.509 119.300 0.263 0.000 3.027 335 C HA 0.336 4.795 4.460 -0.002 0.000 0.350 335 C C -0.866 174.199 174.990 0.124 0.000 1.042 335 C CA -1.118 57.994 59.018 0.156 0.000 1.350 335 C CB 0.011 27.812 27.740 0.100 0.000 1.809 335 C HN 0.820 nan 8.230 nan 0.000 0.513 336 K N 3.783 124.246 120.400 0.104 0.000 2.535 336 K HA 0.604 4.923 4.320 -0.002 0.000 0.253 336 K C 0.573 177.200 176.600 0.046 0.000 0.953 336 K CA 0.739 57.066 56.287 0.067 0.000 0.863 336 K CB 1.065 33.597 32.500 0.053 0.000 1.111 336 K HN 1.207 nan 8.250 nan 0.000 0.431 337 G N 1.769 110.592 108.800 0.037 0.000 2.498 337 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.245 337 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.245 337 G C -0.524 174.392 174.900 0.028 0.000 1.204 337 G CA -0.095 45.022 45.100 0.027 0.000 0.933 337 G HN 0.652 nan 8.290 nan 0.000 0.574 338 T N 3.636 118.204 114.554 0.023 0.000 2.728 338 T HA 0.611 4.960 4.350 -0.002 0.000 0.296 338 T C -1.155 173.558 174.700 0.022 0.000 0.940 338 T CA -0.258 61.854 62.100 0.021 0.000 1.013 338 T CB 0.808 69.685 68.868 0.015 0.000 0.912 338 T HN 0.672 nan 8.240 nan 0.000 0.484 339 P HA 0.296 nan 4.420 nan 0.000 0.271 339 P C 0.481 177.784 177.300 0.006 0.000 1.233 339 P CA -0.311 62.798 63.100 0.015 0.000 0.789 339 P CB 0.212 31.921 31.700 0.014 0.000 0.951 340 G N 0.853 109.644 108.800 -0.015 0.000 2.539 340 G HA2 0.403 4.362 3.960 -0.002 0.000 0.258 340 G HA3 0.403 4.362 3.960 -0.002 0.000 0.258 340 G C -0.502 174.397 174.900 -0.003 0.000 1.202 340 G CA -0.678 44.411 45.100 -0.018 0.000 0.851 340 G HN 0.420 nan 8.290 nan 0.000 0.556 341 R N -0.156 120.359 120.500 0.025 0.000 2.480 341 R HA 0.428 4.767 4.340 -0.002 0.000 0.306 341 R C -1.727 174.641 176.300 0.113 0.000 0.958 341 R CA -0.545 55.586 56.100 0.052 0.000 0.861 341 R CB 2.010 32.325 30.300 0.024 0.000 1.171 341 R HN 0.442 nan 8.270 nan 0.000 0.445 342 F N 3.721 123.650 119.950 -0.035 0.000 2.556 342 F HA 0.548 5.073 4.527 -0.003 0.000 0.314 342 F C -1.031 174.748 175.800 -0.035 0.000 1.106 342 F CA -0.859 57.115 58.000 -0.043 0.000 0.911 342 F CB 1.289 40.294 39.000 0.007 0.000 1.190 342 F HN 0.336 nan 8.300 nan 0.000 0.448 343 I N 6.507 126.692 120.570 -0.642 0.000 2.355 343 I HA 0.249 4.418 4.170 -0.002 0.000 0.288 343 I C -1.127 174.680 176.117 -0.517 0.000 0.999 343 I CA -0.709 60.368 61.300 -0.370 0.000 1.163 343 I CB 1.085 38.914 38.000 -0.285 0.000 1.316 343 I HN 0.499 nan 8.210 nan 0.000 0.454 344 Y N 4.236 124.481 120.300 -0.091 0.000 2.299 344 Y HA 0.372 4.921 4.550 -0.002 0.000 0.326 344 Y C 0.698 176.574 175.900 -0.041 0.000 1.164 344 Y CA 0.067 58.158 58.100 -0.014 0.000 1.234 344 Y CB 1.399 39.936 38.460 0.128 0.000 1.219 344 Y HN 0.416 nan 8.280 nan 0.000 0.497 345 T N 2.205 116.831 114.554 0.120 0.000 2.893 345 T HA 0.722 5.071 4.350 -0.002 0.000 0.291 345 T C -0.761 174.142 174.700 0.339 0.000 1.028 345 T CA -0.852 61.319 62.100 0.117 0.000 0.995 345 T CB 1.426 70.238 68.868 -0.094 0.000 1.051 345 T HN 0.704 nan 8.240 nan 0.000 0.470 346 A N 1.845 124.842 122.820 0.296 0.000 2.301 346 A HA 0.627 4.946 4.320 -0.002 0.000 0.312 346 A C 1.146 178.916 177.584 0.311 0.000 1.182 346 A CA -0.560 51.645 52.037 0.279 0.000 0.826 346 A CB 0.421 19.502 19.000 0.135 0.000 1.134 346 A HN 0.829 nan 8.150 nan 0.000 0.501 347 L N 2.032 123.319 121.223 0.107 0.000 2.083 347 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 347 L C 1.205 178.042 176.870 -0.056 0.000 1.083 347 L CA 2.097 56.827 54.840 -0.184 0.000 0.752 347 L CB -0.862 40.914 42.059 -0.470 0.000 0.899 347 L HN 0.960 nan 8.230 nan 0.000 0.433 348 N N 0.000 118.688 118.700 -0.020 0.000 1.763 348 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 348 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 348 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667