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 1i1j_1_B DATA FIRST_RESID 3 DATA SEQUENCE MPKLADRKLc ADQEcSHPIS MAVALQDYMA PDcRFLTIHR GQVVYVFSKL DATA SEQUENCE KGRGRLFWGG SVQGDYYGDL AARLGYFPSS IVREDQTLKP GKVDVKTDKW DATA SEQUENCE DFYc 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.253 176.300 -0.079 0.000 1.140 3 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 3 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 4 P HA 0.260 nan 4.420 nan 0.000 0.265 4 P C -1.130 176.031 177.300 -0.231 0.000 1.187 4 P CA -0.090 62.937 63.100 -0.122 0.000 0.766 4 P CB 0.267 31.902 31.700 -0.108 0.000 0.820 5 K N 1.153 121.407 120.400 -0.244 0.000 2.440 5 K HA 0.038 4.358 4.320 0.000 0.000 0.270 5 K C 1.589 177.743 176.600 -0.743 0.000 0.980 5 K CA -0.230 55.742 56.287 -0.526 0.000 0.953 5 K CB 0.342 32.722 32.500 -0.199 0.000 0.925 5 K HN 0.393 nan 8.250 nan 0.000 0.497 6 L N 0.557 120.926 121.223 -1.423 0.000 2.217 6 L HA 0.002 4.342 4.340 0.000 0.000 0.211 6 L C 0.937 177.531 176.870 -0.460 0.000 1.107 6 L CA 0.561 54.879 54.840 -0.869 0.000 0.783 6 L CB -0.524 41.006 42.059 -0.881 0.000 0.919 6 L HN 0.599 nan 8.230 nan 0.000 0.442 7 A N -0.879 121.721 122.820 -0.367 0.000 2.610 7 A HA 0.442 4.763 4.320 0.000 0.000 0.291 7 A C -0.636 176.980 177.584 0.053 0.000 1.086 7 A CA -0.552 51.450 52.037 -0.059 0.000 0.677 7 A CB 1.210 20.239 19.000 0.047 0.000 1.278 7 A HN -0.057 nan 8.150 nan 0.000 0.414 8 D N 0.007 120.439 120.400 0.054 0.000 2.366 8 D HA 0.165 4.805 4.640 0.000 0.000 0.205 8 D C 0.298 176.652 176.300 0.089 0.000 1.022 8 D CA 0.934 54.979 54.000 0.075 0.000 0.868 8 D CB 0.385 41.209 40.800 0.040 0.000 0.953 8 D HN 0.467 nan 8.370 nan 0.000 0.514 9 R N 0.087 120.640 120.500 0.089 0.000 2.774 9 R HA 0.513 4.853 4.340 0.000 0.000 0.272 9 R C -0.440 175.918 176.300 0.097 0.000 1.000 9 R CA -0.767 55.381 56.100 0.080 0.000 0.906 9 R CB 2.752 33.086 30.300 0.057 0.000 1.227 9 R HN -0.109 nan 8.270 nan 0.000 0.468 10 K N 1.003 121.454 120.400 0.084 0.000 2.533 10 K HA 0.512 4.832 4.320 0.000 0.000 0.272 10 K C -1.266 175.368 176.600 0.057 0.000 0.985 10 K CA -0.908 55.434 56.287 0.092 0.000 0.876 10 K CB 1.660 34.227 32.500 0.112 0.000 1.452 10 K HN 0.311 nan 8.250 nan 0.000 0.439 11 L N 1.487 122.734 121.223 0.040 0.000 2.307 11 L HA 0.566 4.906 4.340 0.000 0.000 0.284 11 L C -0.702 176.165 176.870 -0.006 0.000 1.023 11 L CA -0.813 54.031 54.840 0.006 0.000 0.810 11 L CB 1.615 43.662 42.059 -0.021 0.000 1.231 11 L HN 0.729 nan 8.230 nan 0.000 0.423 12 c N 0.607 119.208 118.600 0.001 0.000 3.108 12 c HA 0.611 5.182 4.570 0.000 0.000 0.321 12 c C 1.360 175.454 174.090 0.007 0.000 1.357 12 c CA -0.436 55.900 56.329 0.012 0.000 1.562 12 c CB 1.824 44.358 42.510 0.040 0.000 2.003 12 c HN 0.927 nan 8.230 nan 0.000 0.460 13 A N 0.097 122.935 122.820 0.029 0.000 2.072 13 A HA 0.192 4.512 4.320 0.000 0.000 0.216 13 A C 0.434 178.072 177.584 0.089 0.000 1.156 13 A CA 1.329 53.393 52.037 0.045 0.000 0.701 13 A CB -0.245 18.796 19.000 0.068 0.000 0.816 13 A HN 0.959 nan 8.150 nan 0.000 0.458 14 D N -3.371 117.081 120.400 0.088 0.000 2.615 14 D HA 0.115 4.755 4.640 0.000 0.000 0.267 14 D C -0.304 176.013 176.300 0.028 0.000 1.236 14 D CA -0.561 53.486 54.000 0.078 0.000 0.839 14 D CB 0.283 41.160 40.800 0.128 0.000 1.380 14 D HN -0.114 nan 8.370 nan 0.000 0.433 15 Q N -0.580 119.227 119.800 0.012 0.000 2.181 15 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 15 Q C 1.764 177.750 176.000 -0.022 0.000 0.980 15 Q CA 2.446 58.247 55.803 -0.004 0.000 0.862 15 Q CB -0.466 28.267 28.738 -0.008 0.000 0.905 15 Q HN 0.840 nan 8.270 nan 0.000 0.429 16 E N -0.405 119.769 120.200 -0.045 0.000 2.479 16 E HA 0.110 4.460 4.350 0.000 0.000 0.193 16 E C 1.000 177.567 176.600 -0.054 0.000 1.049 16 E CA 0.552 56.910 56.400 -0.070 0.000 0.870 16 E CB -0.878 28.758 29.700 -0.107 0.000 0.944 16 E HN 0.452 nan 8.360 nan 0.000 0.492 17 c N 0.661 119.254 118.600 -0.012 0.000 4.350 17 c HA -0.185 4.385 4.570 0.000 0.000 0.302 17 c C 2.290 176.433 174.090 0.089 0.000 1.390 17 c CA 0.876 57.238 56.329 0.055 0.000 2.016 17 c CB -3.145 39.402 42.510 0.061 0.000 1.271 17 c HN 0.846 nan 8.230 nan 0.000 0.760 18 S N -1.773 113.916 115.700 -0.018 0.000 2.486 18 S HA 0.057 4.527 4.470 0.000 0.000 0.220 18 S C 0.422 175.090 174.600 0.112 0.000 1.011 18 S CA 0.399 58.574 58.200 -0.042 0.000 0.921 18 S CB 0.139 63.203 63.200 -0.228 0.000 0.785 18 S HN 0.800 nan 8.310 nan 0.000 0.517 19 H N 3.146 122.331 119.070 0.191 0.000 2.467 19 H HA 0.480 5.035 4.556 -0.000 0.000 0.331 19 H C -2.751 172.523 175.328 -0.090 0.000 1.120 19 H CA -2.199 53.903 56.048 0.089 0.000 1.270 19 H CB 0.776 30.547 29.762 0.014 0.000 1.466 19 H HN 0.249 nan 8.280 nan 0.000 0.504 20 P HA 0.089 nan 4.420 nan 0.000 0.271 20 P C 0.846 177.964 177.300 -0.303 0.000 1.216 20 P CA -0.071 62.560 63.100 -0.781 0.000 0.776 20 P CB 1.320 32.608 31.700 -0.686 0.000 0.881 21 I N 0.653 121.054 120.570 -0.281 0.000 2.277 21 I HA -0.091 4.079 4.170 0.000 0.000 0.243 21 I C 1.293 177.305 176.117 -0.175 0.000 1.094 21 I CA 1.409 62.596 61.300 -0.188 0.000 1.393 21 I CB -0.134 37.735 38.000 -0.218 0.000 1.078 21 I HN 0.494 nan 8.210 nan 0.000 0.417 22 S N -0.404 115.178 115.700 -0.197 0.000 2.588 22 S HA 0.479 4.950 4.470 0.000 0.000 0.269 22 S C -0.821 173.634 174.600 -0.242 0.000 1.157 22 S CA -0.939 57.157 58.200 -0.172 0.000 0.824 22 S CB 2.338 65.447 63.200 -0.153 0.000 1.126 22 S HN 0.028 nan 8.310 nan 0.000 0.464 23 M N 2.165 121.581 119.600 -0.307 0.000 2.268 23 M HA 0.771 5.251 4.480 0.000 0.000 0.344 23 M C -0.893 175.248 176.300 -0.264 0.000 1.106 23 M CA -0.342 54.626 55.300 -0.553 0.000 1.010 23 M CB 1.004 33.214 32.600 -0.649 0.000 1.649 23 M HN 1.188 nan 8.290 nan 0.000 0.443 24 A N 4.513 127.204 122.820 -0.215 0.000 2.515 24 A HA 0.819 5.139 4.320 0.000 0.000 0.296 24 A C -1.602 175.941 177.584 -0.069 0.000 1.094 24 A CA -0.640 51.363 52.037 -0.057 0.000 0.718 24 A CB 1.804 20.860 19.000 0.093 0.000 1.307 24 A HN 0.592 nan 8.150 nan 0.000 0.408 25 V N 1.054 120.949 119.914 -0.032 0.000 2.459 25 V HA 0.632 4.752 4.120 0.000 0.000 0.295 25 V C 0.722 176.801 176.094 -0.026 0.000 1.029 25 V CA -0.334 61.948 62.300 -0.030 0.000 0.874 25 V CB 1.407 33.220 31.823 -0.017 0.000 0.985 25 V HN 1.314 nan 8.190 nan 0.000 0.438 26 A N 4.810 127.609 122.820 -0.035 0.000 2.450 26 A HA 0.568 4.888 4.320 0.000 0.000 0.255 26 A C 0.577 178.154 177.584 -0.012 0.000 1.096 26 A CA -0.017 51.997 52.037 -0.037 0.000 0.778 26 A CB 0.121 19.092 19.000 -0.048 0.000 1.031 26 A HN 0.914 nan 8.150 nan 0.000 0.494 27 L N 0.706 121.921 121.223 -0.013 0.000 2.701 27 L HA 0.200 4.540 4.340 0.000 0.000 0.238 27 L C 0.423 177.294 176.870 0.002 0.000 1.106 27 L CA 0.188 55.025 54.840 -0.005 0.000 0.898 27 L CB -0.051 42.000 42.059 -0.013 0.000 1.188 27 L HN 0.612 nan 8.230 nan 0.000 0.508 28 Q N -0.124 119.678 119.800 0.004 0.000 2.456 28 Q HA 0.333 4.673 4.340 0.000 0.000 0.283 28 Q C -1.346 174.676 176.000 0.037 0.000 1.084 28 Q CA -0.621 55.194 55.803 0.019 0.000 0.801 28 Q CB 2.788 31.533 28.738 0.011 0.000 1.434 28 Q HN -0.031 nan 8.270 nan 0.000 0.419 29 D N 0.792 121.223 120.400 0.051 0.000 2.344 29 D HA 0.336 4.976 4.640 0.000 0.000 0.244 29 D C -0.711 175.644 176.300 0.091 0.000 1.134 29 D CA 0.348 54.371 54.000 0.038 0.000 0.930 29 D CB 0.870 41.702 40.800 0.054 0.000 1.175 29 D HN 0.349 nan 8.370 nan 0.000 0.437 30 Y N 0.268 120.498 120.300 -0.117 0.000 2.390 30 Y HA 0.307 4.857 4.550 0.000 0.000 0.324 30 Y C -1.594 174.256 175.900 -0.083 0.000 1.151 30 Y CA -0.712 57.348 58.100 -0.067 0.000 1.053 30 Y CB 1.005 39.460 38.460 -0.009 0.000 1.277 30 Y HN 0.215 nan 8.280 nan 0.000 0.432 31 M N 5.929 125.154 119.600 -0.626 0.000 2.129 31 M HA 0.632 5.112 4.480 0.000 0.000 0.348 31 M C 0.097 176.037 176.300 -0.600 0.000 1.116 31 M CA -0.710 54.313 55.300 -0.462 0.000 1.022 31 M CB 1.603 34.047 32.600 -0.259 0.000 1.599 31 M HN 0.825 nan 8.290 nan 0.000 0.449 32 A N 5.257 127.925 122.820 -0.253 0.000 2.566 32 A HA 0.220 4.540 4.320 0.000 0.000 0.245 32 A C -1.797 175.737 177.584 -0.083 0.000 1.056 32 A CA -0.859 51.150 52.037 -0.046 0.000 0.757 32 A CB -0.529 18.585 19.000 0.191 0.000 0.979 32 A HN 0.642 nan 8.150 nan 0.000 0.508 33 P HA 0.049 nan 4.420 nan 0.000 0.227 33 P C -0.225 177.125 177.300 0.083 0.000 1.161 33 P CA 1.472 64.528 63.100 -0.072 0.000 0.788 33 P CB 0.083 31.679 31.700 -0.174 0.000 0.822 34 D N -3.184 117.383 120.400 0.278 0.000 2.692 34 D HA 0.015 4.656 4.640 0.000 0.000 0.303 34 D C 0.770 177.222 176.300 0.253 0.000 1.278 34 D CA -0.699 53.444 54.000 0.239 0.000 0.852 34 D CB -0.207 40.717 40.800 0.207 0.000 1.375 34 D HN -0.065 nan 8.370 nan 0.000 0.453 35 c N -0.809 117.868 118.600 0.128 0.000 2.422 35 c HA 0.087 4.657 4.570 0.000 0.000 0.286 35 c C 2.058 176.175 174.090 0.045 0.000 1.412 35 c CA 0.251 56.626 56.329 0.076 0.000 1.786 35 c CB -1.307 41.217 42.510 0.023 0.000 1.835 35 c HN 0.524 nan 8.230 nan 0.000 0.533 36 R N -0.494 119.989 120.500 -0.027 0.000 2.148 36 R HA 0.151 4.491 4.340 0.000 0.000 0.223 36 R C 0.063 176.228 176.300 -0.225 0.000 1.088 36 R CA 0.749 56.722 56.100 -0.211 0.000 0.985 36 R CB -0.185 29.782 30.300 -0.554 0.000 0.880 36 R HN 0.534 nan 8.270 nan 0.000 0.451 37 F N 0.306 120.403 119.950 0.245 0.000 2.403 37 F HA 0.345 4.872 4.527 0.000 0.000 0.326 37 F C 0.534 176.506 175.800 0.287 0.000 1.081 37 F CA -0.923 57.282 58.000 0.341 0.000 1.041 37 F CB 0.679 39.923 39.000 0.406 0.000 1.234 37 F HN -0.230 nan 8.300 nan 0.000 0.503 38 L N 1.213 122.779 121.223 0.572 0.000 2.309 38 L HA 0.395 4.735 4.340 0.000 0.000 0.282 38 L C -0.157 176.929 176.870 0.360 0.000 1.036 38 L CA -0.503 54.559 54.840 0.371 0.000 0.806 38 L CB 1.647 43.899 42.059 0.322 0.000 1.220 38 L HN 0.593 nan 8.230 nan 0.000 0.429 39 T N 4.639 119.303 114.554 0.183 0.000 2.771 39 T HA 0.584 4.935 4.350 0.000 0.000 0.291 39 T C -0.162 174.528 174.700 -0.017 0.000 0.954 39 T CA 0.010 62.147 62.100 0.063 0.000 1.045 39 T CB 0.461 69.338 68.868 0.016 0.000 0.917 39 T HN 0.262 nan 8.240 nan 0.000 0.484 40 I N 2.950 123.453 120.570 -0.112 0.000 2.769 40 I HA 0.411 4.581 4.170 0.000 0.000 0.298 40 I C -0.418 175.478 176.117 -0.369 0.000 1.128 40 I CA -1.010 60.198 61.300 -0.154 0.000 1.031 40 I CB 2.255 40.209 38.000 -0.075 0.000 1.235 40 I HN 0.545 nan 8.210 nan 0.000 0.423 41 H N 4.001 123.089 119.070 0.030 0.000 2.679 41 H HA 0.479 5.035 4.556 0.000 0.000 0.367 41 H C -0.556 174.779 175.328 0.011 0.000 1.162 41 H CA -0.937 55.125 56.048 0.024 0.000 1.181 41 H CB 1.794 31.567 29.762 0.018 0.000 1.693 41 H HN 0.376 nan 8.280 nan 0.000 0.538 42 R N 0.061 120.642 120.500 0.137 0.000 2.566 42 R HA 0.045 4.385 4.340 0.000 0.000 0.273 42 R C 0.994 177.331 176.300 0.062 0.000 0.981 42 R CA 1.411 57.554 56.100 0.072 0.000 1.091 42 R CB 0.017 30.352 30.300 0.058 0.000 0.924 42 R HN 1.064 nan 8.270 nan 0.000 0.411 43 G N 1.546 110.368 108.800 0.035 0.000 2.225 43 G HA2 -0.318 3.643 3.960 0.000 0.000 0.254 43 G HA3 -0.318 3.643 3.960 0.000 0.000 0.254 43 G C 0.153 175.070 174.900 0.028 0.000 0.988 43 G CA -0.059 45.058 45.100 0.028 0.000 0.625 43 G HN 0.599 nan 8.290 nan 0.000 0.527 44 Q N -0.013 119.808 119.800 0.035 0.000 2.421 44 Q HA 0.486 4.826 4.340 0.000 0.000 0.255 44 Q C 0.123 176.125 176.000 0.003 0.000 1.013 44 Q CA -0.051 55.770 55.803 0.031 0.000 0.895 44 Q CB 1.738 30.502 28.738 0.045 0.000 1.271 44 Q HN 0.199 nan 8.270 nan 0.000 0.460 45 V N 2.572 122.495 119.914 0.016 0.000 2.427 45 V HA 0.298 4.418 4.120 0.000 0.000 0.286 45 V C -0.231 175.874 176.094 0.018 0.000 1.034 45 V CA -0.471 61.828 62.300 -0.001 0.000 0.893 45 V CB 1.625 33.470 31.823 0.036 0.000 0.982 45 V HN 0.463 nan 8.190 nan 0.000 0.452 46 V N 5.170 125.053 119.914 -0.051 0.000 2.555 46 V HA 0.454 4.574 4.120 0.000 0.000 0.302 46 V C -1.100 174.981 176.094 -0.020 0.000 1.038 46 V CA -0.869 61.426 62.300 -0.009 0.000 0.887 46 V CB 1.860 33.568 31.823 -0.192 0.000 0.991 46 V HN 0.711 nan 8.190 nan 0.000 0.434 47 Y N 2.702 123.059 120.300 0.095 0.000 2.335 47 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 47 Y C 0.228 176.221 175.900 0.155 0.000 0.987 47 Y CA -0.486 57.651 58.100 0.062 0.000 1.140 47 Y CB 1.802 40.299 38.460 0.061 0.000 1.173 47 Y HN 0.380 nan 8.280 nan 0.000 0.486 48 V N 5.692 125.674 119.914 0.112 0.000 2.406 48 V HA 0.083 4.203 4.120 0.000 0.000 0.272 48 V C -0.042 176.028 176.094 -0.040 0.000 1.043 48 V CA 0.052 62.458 62.300 0.176 0.000 0.915 48 V CB 0.481 32.354 31.823 0.084 0.000 0.988 48 V HN 0.756 nan 8.190 nan 0.000 0.466 49 F N 1.737 121.738 119.950 0.085 0.000 2.694 49 F HA 0.218 4.745 4.527 -0.000 0.000 0.292 49 F C 1.211 177.008 175.800 -0.006 0.000 1.121 49 F CA 0.217 58.239 58.000 0.037 0.000 1.352 49 F CB 0.605 39.628 39.000 0.038 0.000 1.107 49 F HN 0.592 nan 8.300 nan 0.000 0.597 50 S N -0.557 115.227 115.700 0.140 0.000 2.556 50 S HA 0.627 5.098 4.470 0.000 0.000 0.271 50 S C -1.130 173.461 174.600 -0.016 0.000 1.135 50 S CA -1.036 57.205 58.200 0.069 0.000 0.858 50 S CB 2.418 65.710 63.200 0.152 0.000 1.114 50 S HN 0.042 nan 8.310 nan 0.000 0.468 51 K N 1.890 122.250 120.400 -0.067 0.000 2.535 51 K HA 0.440 4.760 4.320 0.000 0.000 0.253 51 K C -0.822 175.864 176.600 0.143 0.000 0.953 51 K CA -0.497 55.734 56.287 -0.094 0.000 0.863 51 K CB 1.496 33.737 32.500 -0.432 0.000 1.111 51 K HN 0.554 nan 8.250 nan 0.000 0.431 52 L N 2.903 124.296 121.223 0.284 0.000 2.461 52 L HA 0.160 4.500 4.340 0.000 0.000 0.272 52 L C 0.526 177.505 176.870 0.180 0.000 1.197 52 L CA 0.242 55.219 54.840 0.227 0.000 0.836 52 L CB 0.154 42.354 42.059 0.235 0.000 1.105 52 L HN 0.442 nan 8.230 nan 0.000 0.477 53 K N 0.715 121.193 120.400 0.130 0.000 2.245 53 K HA 0.592 4.913 4.320 0.000 0.000 0.234 53 K C 0.648 177.298 176.600 0.083 0.000 1.021 53 K CA -0.097 56.249 56.287 0.099 0.000 0.898 53 K CB 1.333 33.878 32.500 0.074 0.000 1.163 53 K HN 0.747 nan 8.250 nan 0.000 0.459 54 G N 1.104 109.943 108.800 0.065 0.000 2.660 54 G HA2 -0.400 3.560 3.960 0.000 0.000 0.321 54 G HA3 -0.400 3.560 3.960 0.000 0.000 0.321 54 G C 0.714 175.642 174.900 0.047 0.000 1.246 54 G CA 0.739 45.867 45.100 0.048 0.000 1.000 54 G HN 0.691 nan 8.290 nan 0.000 0.550 55 R N 1.324 121.841 120.500 0.029 0.000 2.285 55 R HA 0.156 4.497 4.340 0.000 0.000 0.213 55 R C 2.461 178.785 176.300 0.040 0.000 1.068 55 R CA 1.036 57.149 56.100 0.022 0.000 1.004 55 R CB -0.246 30.050 30.300 -0.007 0.000 0.873 55 R HN 0.580 nan 8.270 nan 0.000 0.467 56 G N 0.792 109.623 108.800 0.053 0.000 3.393 56 G HA2 -0.067 3.893 3.960 0.000 0.000 0.255 56 G HA3 -0.067 3.893 3.960 0.000 0.000 0.255 56 G C 1.062 176.090 174.900 0.214 0.000 1.097 56 G CA -0.512 44.649 45.100 0.101 0.000 0.780 56 G HN 0.265 nan 8.290 nan 0.000 0.540 57 R N -0.001 120.593 120.500 0.158 0.000 2.285 57 R HA 0.137 4.477 4.340 0.000 0.000 0.213 57 R C 1.458 177.825 176.300 0.111 0.000 1.068 57 R CA 0.426 56.621 56.100 0.159 0.000 1.004 57 R CB -0.466 29.903 30.300 0.114 0.000 0.873 57 R HN 0.346 nan 8.270 nan 0.000 0.467 58 L N 0.176 121.438 121.223 0.066 0.000 2.362 58 L HA 0.065 4.405 4.340 0.000 0.000 0.219 58 L C 0.194 176.791 176.870 -0.454 0.000 1.134 58 L CA 0.642 55.353 54.840 -0.215 0.000 0.807 58 L CB -0.131 41.752 42.059 -0.294 0.000 0.927 58 L HN 0.054 nan 8.230 nan 0.000 0.447 59 F N -1.621 118.289 119.950 -0.067 0.000 2.480 59 F HA 0.382 4.909 4.527 -0.000 0.000 0.329 59 F C -0.093 175.791 175.800 0.139 0.000 1.091 59 F CA -0.834 57.126 58.000 -0.067 0.000 0.972 59 F CB 1.171 40.214 39.000 0.071 0.000 1.150 59 F HN -0.195 nan 8.300 nan 0.000 0.467 60 W N 0.863 122.034 121.300 -0.214 0.000 2.719 60 W HA 0.709 5.369 4.660 0.001 0.000 0.352 60 W C 0.006 176.352 176.519 -0.289 0.000 1.085 60 W CA -1.994 55.193 57.345 -0.263 0.000 1.187 60 W CB 1.571 30.776 29.460 -0.426 0.000 1.417 60 W HN 0.596 nan 8.180 nan 0.000 0.557 61 G N -0.003 108.920 108.800 0.206 0.000 2.452 61 G HA2 0.710 4.670 3.960 0.000 0.000 0.324 61 G HA3 0.710 4.670 3.960 0.000 0.000 0.324 61 G C -0.645 174.431 174.900 0.293 0.000 1.214 61 G CA -0.169 44.943 45.100 0.020 0.000 0.947 61 G HN 0.741 nan 8.290 nan 0.000 0.478 62 G N -0.536 108.483 108.800 0.365 0.000 2.428 62 G HA2 0.607 4.567 3.960 0.000 0.000 0.305 62 G HA3 0.607 4.567 3.960 0.000 0.000 0.305 62 G C -1.197 173.884 174.900 0.301 0.000 1.260 62 G CA -0.225 45.169 45.100 0.489 0.000 0.853 62 G HN 1.040 nan 8.290 nan 0.000 0.480 63 S N -1.550 114.344 115.700 0.324 0.000 2.569 63 S HA 0.688 5.158 4.470 0.000 0.000 0.280 63 S C -0.680 174.031 174.600 0.185 0.000 1.111 63 S CA -0.505 57.808 58.200 0.187 0.000 0.887 63 S CB 1.972 65.246 63.200 0.122 0.000 1.095 63 S HN 0.794 nan 8.310 nan 0.000 0.476 64 V N 2.455 122.434 119.914 0.109 0.000 2.465 64 V HA 0.376 4.496 4.120 0.000 0.000 0.279 64 V C 0.448 176.606 176.094 0.106 0.000 1.045 64 V CA -0.607 61.746 62.300 0.089 0.000 0.938 64 V CB 1.335 33.190 31.823 0.053 0.000 0.986 64 V HN 0.893 nan 8.190 nan 0.000 0.467 65 Q N 2.603 122.485 119.800 0.135 0.000 2.364 65 Q HA 0.372 4.712 4.340 0.000 0.000 0.267 65 Q C 0.650 176.688 176.000 0.064 0.000 0.999 65 Q CA 0.337 56.206 55.803 0.110 0.000 0.886 65 Q CB 1.026 29.862 28.738 0.164 0.000 1.243 65 Q HN 0.941 nan 8.270 nan 0.000 0.415 66 G N 2.158 110.979 108.800 0.035 0.000 2.494 66 G HA2 -0.004 3.956 3.960 0.000 0.000 0.270 66 G HA3 -0.004 3.956 3.960 0.000 0.000 0.270 66 G C -0.206 174.715 174.900 0.034 0.000 1.423 66 G CA -0.122 44.996 45.100 0.029 0.000 1.055 66 G HN 0.833 nan 8.290 nan 0.000 0.536 67 D N -1.258 119.161 120.400 0.032 0.000 2.301 67 D HA 0.131 4.772 4.640 0.000 0.000 0.206 67 D C 0.993 177.322 176.300 0.048 0.000 0.979 67 D CA 0.936 54.959 54.000 0.038 0.000 0.874 67 D CB -0.199 40.620 40.800 0.033 0.000 0.968 67 D HN 0.372 nan 8.370 nan 0.000 0.510 68 Y N 0.133 120.459 120.300 0.044 0.000 2.352 68 Y HA 0.425 4.975 4.550 0.000 0.000 0.326 68 Y C -0.186 175.761 175.900 0.078 0.000 1.166 68 Y CA -1.618 56.523 58.100 0.069 0.000 1.182 68 Y CB -0.243 38.252 38.460 0.059 0.000 1.216 68 Y HN -0.069 nan 8.280 nan 0.000 0.474 69 Y N 2.715 123.027 120.300 0.020 0.000 2.805 69 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 69 Y C 1.422 177.329 175.900 0.012 0.000 1.241 69 Y CA 1.663 59.775 58.100 0.021 0.000 1.546 69 Y CB 0.380 38.851 38.460 0.019 0.000 1.248 69 Y HN 1.535 nan 8.280 nan 0.000 0.559 70 G N 3.749 112.155 108.800 -0.657 0.000 2.195 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 70 G C -0.231 174.539 174.900 -0.217 0.000 0.984 70 G CA 0.098 44.937 45.100 -0.436 0.000 0.633 70 G HN 0.787 nan 8.290 nan 0.000 0.525 71 D N 0.303 120.618 120.400 -0.141 0.000 2.264 71 D HA 0.576 5.216 4.640 0.000 0.000 0.250 71 D C -0.181 176.069 176.300 -0.083 0.000 1.113 71 D CA -0.313 53.639 54.000 -0.081 0.000 0.871 71 D CB 1.055 41.837 40.800 -0.031 0.000 1.167 71 D HN 0.326 nan 8.370 nan 0.000 0.447 72 L N 3.557 124.734 121.223 -0.076 0.000 2.409 72 L HA 0.691 5.031 4.340 0.000 0.000 0.272 72 L C -0.587 176.271 176.870 -0.020 0.000 0.980 72 L CA -0.726 54.083 54.840 -0.052 0.000 0.826 72 L CB 1.469 43.467 42.059 -0.102 0.000 1.268 72 L HN 0.515 nan 8.230 nan 0.000 0.407 73 A N 3.620 126.444 122.820 0.008 0.000 2.520 73 A HA 0.455 4.776 4.320 0.000 0.000 0.235 73 A C 1.287 178.860 177.584 -0.018 0.000 1.065 73 A CA 0.600 52.639 52.037 0.003 0.000 0.764 73 A CB 0.177 19.190 19.000 0.021 0.000 1.002 73 A HN 1.262 nan 8.150 nan 0.000 0.502 74 A N 2.061 124.866 122.820 -0.025 0.000 1.968 74 A HA 0.023 4.343 4.320 0.000 0.000 0.217 74 A C 1.546 179.097 177.584 -0.055 0.000 1.169 74 A CA 1.089 53.098 52.037 -0.046 0.000 0.638 74 A CB -0.254 18.728 19.000 -0.030 0.000 0.812 74 A HN 0.847 nan 8.150 nan 0.000 0.446 75 R N 0.039 120.523 120.500 -0.027 0.000 2.537 75 R HA 0.371 4.711 4.340 0.000 0.000 0.280 75 R C -1.066 175.207 176.300 -0.044 0.000 1.058 75 R CA 0.014 56.098 56.100 -0.027 0.000 1.057 75 R CB 0.089 30.387 30.300 -0.003 0.000 0.973 75 R HN 0.373 nan 8.270 nan 0.000 0.438 76 L N 3.417 124.596 121.223 -0.073 0.000 2.309 76 L HA 0.648 4.988 4.340 0.000 0.000 0.282 76 L C 0.520 177.315 176.870 -0.125 0.000 1.036 76 L CA -0.371 54.402 54.840 -0.111 0.000 0.806 76 L CB 2.099 44.053 42.059 -0.175 0.000 1.220 76 L HN 0.874 nan 8.230 nan 0.000 0.429 77 G N 0.914 109.643 108.800 -0.117 0.000 2.660 77 G HA2 0.524 4.485 3.960 0.000 0.000 0.290 77 G HA3 0.524 4.485 3.960 0.000 0.000 0.290 77 G C -2.059 172.770 174.900 -0.117 0.000 1.432 77 G CA -0.434 44.586 45.100 -0.133 0.000 0.807 77 G HN 0.216 nan 8.290 nan 0.000 0.485 78 Y N -0.514 119.943 120.300 0.262 0.000 2.403 78 Y HA 0.740 5.290 4.550 -0.000 0.000 0.323 78 Y C 0.321 176.620 175.900 0.665 0.000 1.226 78 Y CA -0.310 58.002 58.100 0.354 0.000 1.235 78 Y CB 1.753 40.319 38.460 0.176 0.000 1.248 78 Y HN 0.636 nan 8.280 nan 0.000 0.489 79 F N -0.966 119.354 119.950 0.617 0.000 2.713 79 F HA 0.716 5.243 4.527 0.000 0.000 0.311 79 F C -3.441 172.275 175.800 -0.140 0.000 1.141 79 F CA -3.425 54.672 58.000 0.163 0.000 0.939 79 F CB 0.936 39.946 39.000 0.017 0.000 1.325 79 F HN 0.080 nan 8.300 nan 0.000 0.453 80 P HA 0.150 nan 4.420 nan 0.000 0.271 80 P C 0.616 177.555 177.300 -0.601 0.000 1.226 80 P CA 0.053 62.635 63.100 -0.863 0.000 0.765 80 P CB 1.419 32.645 31.700 -0.790 0.000 0.835 81 S N 1.353 116.511 115.700 -0.904 0.000 2.419 81 S HA -0.167 4.303 4.470 0.000 0.000 0.235 81 S C 1.714 175.900 174.600 -0.691 0.000 1.019 81 S CA 1.460 58.928 58.200 -1.221 0.000 0.982 81 S CB -1.218 60.649 63.200 -2.221 0.000 0.789 81 S HN 0.357 nan 8.310 nan 0.000 0.490 82 S N 2.279 117.683 115.700 -0.493 0.000 2.442 82 S HA 0.073 4.543 4.470 0.000 0.000 0.236 82 S C 1.712 176.194 174.600 -0.196 0.000 1.007 82 S CA 1.169 59.188 58.200 -0.301 0.000 0.965 82 S CB -0.712 62.338 63.200 -0.251 0.000 0.773 82 S HN 0.843 nan 8.310 nan 0.000 0.504 83 I N 0.027 120.494 120.570 -0.170 0.000 3.291 83 I HA 0.132 4.302 4.170 0.000 0.000 0.279 83 I C 0.497 176.580 176.117 -0.056 0.000 1.294 83 I CA -0.084 61.165 61.300 -0.085 0.000 1.428 83 I CB -0.297 37.668 38.000 -0.058 0.000 1.070 83 I HN 0.090 nan 8.210 nan 0.000 0.478 84 V N -0.508 119.375 119.914 -0.053 0.000 2.960 84 V HA 0.557 4.677 4.120 0.000 0.000 0.315 84 V C -0.261 175.836 176.094 0.004 0.000 1.087 84 V CA -0.944 61.351 62.300 -0.007 0.000 0.982 84 V CB 1.881 33.749 31.823 0.074 0.000 1.039 84 V HN 0.339 nan 8.190 nan 0.000 0.437 85 R N 1.614 122.130 120.500 0.026 0.000 2.310 85 R HA 0.414 4.754 4.340 0.000 0.000 0.324 85 R C -0.317 176.024 176.300 0.069 0.000 0.955 85 R CA -0.367 55.757 56.100 0.039 0.000 0.830 85 R CB 1.129 31.439 30.300 0.016 0.000 1.154 85 R HN 0.945 nan 8.270 nan 0.000 0.458 86 E N 2.898 123.167 120.200 0.114 0.000 2.324 86 E HA -0.034 4.316 4.350 0.000 0.000 0.271 86 E C -0.439 176.180 176.600 0.031 0.000 1.028 86 E CA 0.094 56.553 56.400 0.097 0.000 0.890 86 E CB 1.035 30.819 29.700 0.139 0.000 1.004 86 E HN 0.553 nan 8.360 nan 0.000 0.431 87 D N 1.682 122.076 120.400 -0.011 0.000 2.454 87 D HA 0.006 4.646 4.640 0.000 0.000 0.219 87 D C -0.196 176.085 176.300 -0.031 0.000 1.081 87 D CA 0.453 54.441 54.000 -0.021 0.000 0.867 87 D CB 0.640 41.421 40.800 -0.031 0.000 1.054 87 D HN 0.225 nan 8.370 nan 0.000 0.500 88 Q N 0.001 119.769 119.800 -0.053 0.000 2.268 88 Q HA 0.335 4.675 4.340 0.000 0.000 0.266 88 Q C -1.517 174.446 176.000 -0.061 0.000 1.006 88 Q CA -0.322 55.451 55.803 -0.049 0.000 0.824 88 Q CB 1.743 30.449 28.738 -0.054 0.000 1.306 88 Q HN -0.260 nan 8.270 nan 0.000 0.424 89 T N 5.567 120.093 114.554 -0.048 0.000 2.729 89 T HA 0.310 4.660 4.350 0.000 0.000 0.296 89 T C 0.828 175.494 174.700 -0.056 0.000 0.928 89 T CA -0.110 61.955 62.100 -0.060 0.000 1.045 89 T CB 0.324 69.163 68.868 -0.049 0.000 0.902 89 T HN 0.637 nan 8.240 nan 0.000 0.500 90 L N 2.425 123.607 121.223 -0.069 0.000 2.221 90 L HA 0.351 4.691 4.340 0.000 0.000 0.202 90 L C 1.048 177.877 176.870 -0.069 0.000 1.074 90 L CA 0.761 55.565 54.840 -0.059 0.000 0.795 90 L CB 0.045 42.072 42.059 -0.054 0.000 0.960 90 L HN 0.382 nan 8.230 nan 0.000 0.458 91 K N -0.255 120.099 120.400 -0.077 0.000 2.523 91 K HA 0.341 4.661 4.320 0.000 0.000 0.257 91 K C -2.628 173.931 176.600 -0.069 0.000 0.932 91 K CA -1.849 54.395 56.287 -0.071 0.000 0.812 91 K CB 2.514 34.972 32.500 -0.070 0.000 1.326 91 K HN -0.290 nan 8.250 nan 0.000 0.433 92 P HA -0.023 nan 4.420 nan 0.000 0.265 92 P C -0.129 177.135 177.300 -0.058 0.000 1.193 92 P CA -0.056 63.012 63.100 -0.054 0.000 0.765 92 P CB 0.466 32.144 31.700 -0.037 0.000 0.823 93 G N 2.766 111.518 108.800 -0.080 0.000 3.343 93 G HA2 0.126 4.086 3.960 0.000 0.000 0.279 93 G HA3 0.126 4.086 3.960 0.000 0.000 0.279 93 G C 0.652 175.520 174.900 -0.053 0.000 0.919 93 G CA -0.443 44.608 45.100 -0.083 0.000 1.812 93 G HN 0.421 nan 8.290 nan 0.000 0.584 94 K N 0.406 120.789 120.400 -0.029 0.000 2.373 94 K HA 0.126 4.446 4.320 0.000 0.000 0.200 94 K C 0.436 177.034 176.600 -0.004 0.000 1.054 94 K CA -0.150 56.127 56.287 -0.016 0.000 1.065 94 K CB 1.375 33.868 32.500 -0.013 0.000 0.886 94 K HN 0.268 nan 8.250 nan 0.000 0.546 95 V N 3.170 123.085 119.914 0.000 0.000 2.415 95 V HA -0.016 4.104 4.120 0.000 0.000 0.267 95 V C -0.027 176.074 176.094 0.011 0.000 1.042 95 V CA -0.109 62.196 62.300 0.009 0.000 1.000 95 V CB 0.454 32.287 31.823 0.016 0.000 1.015 95 V HN 0.143 nan 8.190 nan 0.000 0.478 96 D N 5.245 125.653 120.400 0.013 0.000 2.411 96 D HA 0.291 4.931 4.640 0.000 0.000 0.225 96 D C -0.534 175.778 176.300 0.021 0.000 1.156 96 D CA 0.048 54.059 54.000 0.019 0.000 0.874 96 D CB 1.356 42.167 40.800 0.018 0.000 1.034 96 D HN 0.287 nan 8.370 nan 0.000 0.502 97 V N 4.051 123.980 119.914 0.026 0.000 2.513 97 V HA 0.287 4.407 4.120 0.000 0.000 0.299 97 V C 0.647 176.762 176.094 0.035 0.000 1.035 97 V CA -1.029 61.286 62.300 0.026 0.000 0.889 97 V CB 2.002 33.839 31.823 0.023 0.000 0.988 97 V HN 0.331 nan 8.190 nan 0.000 0.440 98 K N 2.180 122.599 120.400 0.032 0.000 2.326 98 K HA 0.275 4.595 4.320 0.000 0.000 0.275 98 K C 0.397 177.026 176.600 0.048 0.000 1.018 98 K CA -0.223 56.090 56.287 0.042 0.000 0.962 98 K CB 0.740 33.261 32.500 0.035 0.000 0.953 98 K HN 0.950 nan 8.250 nan 0.000 0.475 99 T N 0.637 115.235 114.554 0.075 0.000 2.919 99 T HA 0.102 4.452 4.350 0.000 0.000 0.302 99 T C 0.010 174.750 174.700 0.065 0.000 1.031 99 T CA -0.858 61.285 62.100 0.073 0.000 1.127 99 T CB 0.837 69.811 68.868 0.176 0.000 0.952 99 T HN 0.582 nan 8.240 nan 0.000 0.540 100 D N 1.402 121.820 120.400 0.030 0.000 2.567 100 D HA 0.526 5.166 4.640 0.000 0.000 0.275 100 D C 1.533 177.881 176.300 0.080 0.000 1.195 100 D CA -0.500 53.533 54.000 0.054 0.000 1.087 100 D CB 0.040 40.866 40.800 0.044 0.000 1.165 100 D HN 0.530 nan 8.370 nan 0.000 0.609 101 K N -0.473 119.990 120.400 0.106 0.000 2.103 101 K HA -0.074 4.246 4.320 0.000 0.000 0.204 101 K C 1.821 178.499 176.600 0.129 0.000 1.052 101 K CA 1.084 57.443 56.287 0.119 0.000 0.945 101 K CB -1.545 nan 32.500 nan 0.000 0.722 101 K HN 0.648 nan 8.250 nan 0.000 0.443 102 W N 1.968 123.236 121.300 -0.053 0.000 2.402 102 W HA -0.158 4.502 4.660 0.001 0.000 0.286 102 W C 0.707 177.142 176.519 -0.139 0.000 1.221 102 W CA 1.684 58.985 57.345 -0.073 0.000 1.257 102 W CB -0.070 29.347 29.460 -0.072 0.000 1.120 102 W HN 0.453 nan 8.180 nan 0.000 0.551 103 D N 0.400 120.792 120.400 -0.013 0.000 2.170 103 D HA -0.226 4.414 4.640 0.000 0.000 0.193 103 D C 1.229 177.175 176.300 -0.589 0.000 1.004 103 D CA 1.813 55.592 54.000 -0.368 0.000 0.860 103 D CB -0.776 39.602 40.800 -0.703 0.000 0.931 103 D HN 0.178 nan 8.370 nan 0.000 0.448 104 F N -1.711 118.244 119.950 0.009 0.000 2.668 104 F HA 0.195 4.722 4.527 -0.000 0.000 0.301 104 F C 0.623 176.345 175.800 -0.130 0.000 1.106 104 F CA -0.787 57.172 58.000 -0.069 0.000 1.289 104 F CB -0.659 38.258 39.000 -0.138 0.000 1.006 104 F HN -0.096 nan 8.300 nan 0.000 0.535 105 Y N 0.076 120.303 120.300 -0.121 0.000 2.594 105 Y HA 0.522 5.072 4.550 0.000 0.000 0.342 105 Y C 1.032 176.719 175.900 -0.355 0.000 1.010 105 Y CA -2.274 55.688 58.100 -0.230 0.000 1.270 105 Y CB -1.130 nan 38.460 nan 0.000 1.125 105 Y HN 0.183 nan 8.280 nan 0.000 0.513 106 c N 0.000 118.474 118.600 -0.209 0.000 2.653 106 c HA 0.000 4.570 4.570 0.000 0.000 0.325 106 c CA 0.000 56.218 56.329 -0.185 0.000 1.963 106 c CB 0.000 42.449 42.510 -0.102 0.000 2.134 106 c HN 0.000 nan 8.230 nan 0.000 0.568