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 2r5q_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 0.503 120.318 119.800 0.025 0.000 2.321 2 Q HA 0.703 5.041 4.340 -0.003 0.000 0.270 2 Q C -1.435 174.586 176.000 0.035 0.000 1.032 2 Q CA -0.673 55.148 55.803 0.030 0.000 0.784 2 Q CB 1.516 30.276 28.738 0.036 0.000 1.264 2 Q HN 0.393 nan 8.270 nan 0.000 0.448 3 I N 3.646 124.233 120.570 0.030 0.000 2.389 3 I HA 0.295 4.463 4.170 -0.003 0.000 0.288 3 I C 0.341 176.474 176.117 0.026 0.000 0.999 3 I CA -0.697 60.621 61.300 0.030 0.000 1.129 3 I CB 2.009 40.019 38.000 0.017 0.000 1.288 3 I HN 0.725 nan 8.210 nan 0.000 0.444 4 T N 3.791 118.378 114.554 0.056 0.000 2.874 4 T HA 0.471 4.819 4.350 -0.003 0.000 0.281 4 T C 0.506 175.178 174.700 -0.046 0.000 0.994 4 T CA -0.648 61.476 62.100 0.039 0.000 1.015 4 T CB 1.328 70.336 68.868 0.233 0.000 1.028 4 T HN 0.476 nan 8.240 nan 0.000 0.523 5 L N -0.025 121.049 121.223 -0.249 0.000 2.818 5 L HA 0.311 4.649 4.340 -0.003 0.000 0.243 5 L C 1.108 177.786 176.870 -0.320 0.000 1.185 5 L CA -0.550 54.130 54.840 -0.266 0.000 0.988 5 L CB -0.300 41.579 42.059 -0.300 0.000 1.292 5 L HN 0.767 nan 8.230 nan 0.000 0.519 6 W N 1.911 123.205 121.300 -0.010 0.000 2.421 6 W HA -0.105 4.553 4.660 -0.002 0.000 0.270 6 W C 1.220 177.733 176.519 -0.011 0.000 1.233 6 W CA 0.450 57.789 57.345 -0.010 0.000 1.226 6 W CB 0.045 29.500 29.460 -0.007 0.000 1.121 6 W HN 0.147 nan 8.180 nan 0.000 0.579 7 K N -0.703 119.776 120.400 0.133 0.000 2.480 7 K HA 0.516 4.835 4.320 -0.003 0.000 0.258 7 K C -0.362 176.252 176.600 0.023 0.000 0.990 7 K CA -1.119 55.214 56.287 0.077 0.000 0.857 7 K CB 1.033 33.586 32.500 0.088 0.000 1.384 7 K HN -0.276 nan 8.250 nan 0.000 0.446 8 R N 1.427 121.933 120.500 0.010 0.000 2.537 8 R HA 0.043 4.381 4.340 -0.003 0.000 0.281 8 R C -1.906 174.393 176.300 -0.002 0.000 0.988 8 R CA -0.992 55.105 56.100 -0.006 0.000 1.077 8 R CB -0.209 30.088 30.300 -0.005 0.000 0.932 8 R HN 0.470 nan 8.270 nan 0.000 0.409 9 P HA 0.080 nan 4.420 nan 0.000 0.252 9 P C -0.643 176.655 177.300 -0.003 0.000 1.727 9 P CA 0.183 63.280 63.100 -0.005 0.000 1.134 9 P CB 0.196 31.887 31.700 -0.014 0.000 1.876 10 L N 3.550 124.774 121.223 0.002 0.000 2.312 10 L HA 0.551 4.890 4.340 -0.003 0.000 0.281 10 L C 0.869 177.740 176.870 0.002 0.000 1.070 10 L CA -0.865 53.975 54.840 0.000 0.000 0.805 10 L CB 1.591 43.650 42.059 0.001 0.000 1.174 10 L HN 0.138 nan 8.230 nan 0.000 0.434 11 V N -0.830 119.083 119.914 -0.000 0.000 3.130 11 V HA 0.588 4.706 4.120 -0.003 0.000 0.310 11 V C -0.227 175.865 176.094 -0.002 0.000 1.158 11 V CA -0.700 61.600 62.300 0.001 0.000 1.029 11 V CB 1.917 33.740 31.823 0.001 0.000 1.057 11 V HN 0.653 nan 8.190 nan 0.000 0.436 12 S N 2.463 118.162 115.700 -0.001 0.000 2.562 12 S HA 0.809 5.278 4.470 -0.003 0.000 0.275 12 S C -0.174 174.423 174.600 -0.005 0.000 1.281 12 S CA -0.376 57.822 58.200 -0.004 0.000 1.045 12 S CB 0.597 63.795 63.200 -0.003 0.000 0.962 12 S HN 1.016 nan 8.310 nan 0.000 0.503 13 I N -0.103 120.462 120.570 -0.008 0.000 2.969 13 I HA 0.700 4.868 4.170 -0.003 0.000 0.307 13 I C -1.020 175.090 176.117 -0.012 0.000 1.149 13 I CA -1.116 60.179 61.300 -0.009 0.000 1.008 13 I CB 2.201 40.195 38.000 -0.010 0.000 1.232 13 I HN 0.420 nan 8.210 nan 0.000 0.435 14 K N 3.850 124.243 120.400 -0.012 0.000 2.413 14 K HA 0.731 5.049 4.320 -0.003 0.000 0.257 14 K C -2.052 174.536 176.600 -0.019 0.000 0.946 14 K CA -0.652 55.626 56.287 -0.015 0.000 0.823 14 K CB 2.287 34.779 32.500 -0.012 0.000 1.109 14 K HN 0.660 nan 8.250 nan 0.000 0.427 15 V N 3.138 123.036 119.914 -0.027 0.000 2.888 15 V HA 0.610 4.729 4.120 -0.003 0.000 0.309 15 V C 0.253 176.318 176.094 -0.050 0.000 1.114 15 V CA 0.504 62.782 62.300 -0.037 0.000 0.940 15 V CB 1.589 33.386 31.823 -0.042 0.000 1.021 15 V HN 1.004 nan 8.190 nan 0.000 0.426 16 G N 3.910 112.674 108.800 -0.059 0.000 2.321 16 G HA2 0.023 3.982 3.960 -0.003 0.000 0.287 16 G HA3 0.023 3.982 3.960 -0.003 0.000 0.287 16 G C 1.493 176.364 174.900 -0.049 0.000 1.018 16 G CA 1.203 46.261 45.100 -0.069 0.000 0.855 16 G HN 2.710 nan 8.290 nan 0.000 0.507 17 G N -2.193 106.586 108.800 -0.035 0.000 2.189 17 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.267 17 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.267 17 G C 0.226 175.111 174.900 -0.025 0.000 0.975 17 G CA 1.298 46.382 45.100 -0.026 0.000 0.644 17 G HN 1.163 nan 8.290 nan 0.000 0.537 18 Q N -0.539 119.243 119.800 -0.029 0.000 2.348 18 Q HA 0.678 5.016 4.340 -0.003 0.000 0.271 18 Q C -0.108 175.879 176.000 -0.023 0.000 1.067 18 Q CA -1.148 54.639 55.803 -0.026 0.000 0.839 18 Q CB 1.820 30.539 28.738 -0.031 0.000 1.354 18 Q HN 0.191 nan 8.270 nan 0.000 0.447 19 I N 1.993 122.552 120.570 -0.018 0.000 2.365 19 I HA 0.384 4.553 4.170 -0.003 0.000 0.291 19 I C -0.041 176.066 176.117 -0.016 0.000 1.004 19 I CA -0.023 61.268 61.300 -0.015 0.000 1.311 19 I CB 0.605 38.598 38.000 -0.012 0.000 1.401 19 I HN 0.537 nan 8.210 nan 0.000 0.491 20 K N 3.703 124.093 120.400 -0.016 0.000 2.495 20 K HA 0.445 4.763 4.320 -0.003 0.000 0.268 20 K C -0.894 175.699 176.600 -0.012 0.000 1.008 20 K CA -0.870 55.408 56.287 -0.016 0.000 0.882 20 K CB 2.668 35.155 32.500 -0.020 0.000 1.443 20 K HN 0.479 nan 8.250 nan 0.000 0.447 21 E N 0.750 120.943 120.200 -0.012 0.000 2.175 21 E HA 0.570 4.918 4.350 -0.003 0.000 0.278 21 E C -1.572 175.021 176.600 -0.011 0.000 0.969 21 E CA -0.554 55.840 56.400 -0.009 0.000 0.796 21 E CB 1.490 31.185 29.700 -0.008 0.000 1.104 21 E HN 0.617 nan 8.360 nan 0.000 0.395 22 A N 3.769 126.583 122.820 -0.009 0.000 2.527 22 A HA 0.593 4.912 4.320 -0.003 0.000 0.293 22 A C -1.770 175.808 177.584 -0.009 0.000 1.117 22 A CA -0.770 51.261 52.037 -0.010 0.000 0.723 22 A CB 1.368 20.362 19.000 -0.010 0.000 1.313 22 A HN 0.547 nan 8.150 nan 0.000 0.411 23 L N 1.137 122.354 121.223 -0.011 0.000 2.287 23 L HA 0.544 4.883 4.340 -0.003 0.000 0.287 23 L C -0.845 176.018 176.870 -0.013 0.000 1.022 23 L CA -0.322 54.511 54.840 -0.013 0.000 0.814 23 L CB 0.949 42.999 42.059 -0.016 0.000 1.217 23 L HN 0.599 nan 8.230 nan 0.000 0.420 24 L N 5.004 126.219 121.223 -0.012 0.000 2.456 24 L HA 0.220 4.558 4.340 -0.003 0.000 0.277 24 L C -0.357 176.502 176.870 -0.018 0.000 1.124 24 L CA 0.144 54.977 54.840 -0.012 0.000 0.880 24 L CB 0.100 42.153 42.059 -0.010 0.000 1.192 24 L HN 0.608 nan 8.230 nan 0.000 0.463 25 D N 2.286 122.676 120.400 -0.017 0.000 2.446 25 D HA 0.095 4.733 4.640 -0.003 0.000 0.251 25 D C 1.193 177.482 176.300 -0.019 0.000 1.137 25 D CA -0.368 53.619 54.000 -0.022 0.000 0.890 25 D CB 1.399 42.186 40.800 -0.022 0.000 1.071 25 D HN 0.579 nan 8.370 nan 0.000 0.528 26 T N -0.337 114.204 114.554 -0.022 0.000 3.072 26 T HA 0.027 4.376 4.350 -0.003 0.000 0.266 26 T C 1.596 176.284 174.700 -0.020 0.000 1.127 26 T CA 0.596 62.685 62.100 -0.017 0.000 1.107 26 T CB 0.105 68.962 68.868 -0.018 0.000 0.910 26 T HN 0.287 nan 8.240 nan 0.000 0.513 27 G N 0.402 109.186 108.800 -0.028 0.000 3.141 27 G HA2 0.548 4.506 3.960 -0.003 0.000 0.218 27 G HA3 0.548 4.506 3.960 -0.003 0.000 0.218 27 G C 0.289 175.172 174.900 -0.029 0.000 1.170 27 G CA -0.007 45.075 45.100 -0.031 0.000 0.769 27 G HN 0.811 nan 8.290 nan 0.000 0.546 28 A N 0.154 122.961 122.820 -0.022 0.000 2.343 28 A HA 0.568 4.887 4.320 -0.003 0.000 0.316 28 A C 0.489 178.068 177.584 -0.008 0.000 1.104 28 A CA -0.562 51.464 52.037 -0.018 0.000 0.768 28 A CB 1.186 20.176 19.000 -0.018 0.000 1.213 28 A HN 0.042 nan 8.150 nan 0.000 0.456 29 D N 0.843 121.242 120.400 -0.003 0.000 2.194 29 D HA -0.023 4.615 4.640 -0.003 0.000 0.204 29 D C -0.134 176.173 176.300 0.012 0.000 0.964 29 D CA 1.259 55.263 54.000 0.007 0.000 0.846 29 D CB 0.308 41.116 40.800 0.013 0.000 0.962 29 D HN 0.653 nan 8.370 nan 0.000 0.490 30 D N 0.075 120.481 120.400 0.011 0.000 2.414 30 D HA 0.264 4.902 4.640 -0.003 0.000 0.241 30 D C -0.299 176.010 176.300 0.014 0.000 1.008 30 D CA -0.335 53.676 54.000 0.019 0.000 1.001 30 D CB 1.598 42.414 40.800 0.027 0.000 1.277 30 D HN -0.284 nan 8.370 nan 0.000 0.538 31 T N 0.598 115.164 114.554 0.020 0.000 2.758 31 T HA 0.409 4.758 4.350 -0.003 0.000 0.285 31 T C -0.510 174.201 174.700 0.017 0.000 0.981 31 T CA -0.518 61.590 62.100 0.014 0.000 0.965 31 T CB 1.107 69.985 68.868 0.016 0.000 0.927 31 T HN 0.147 nan 8.240 nan 0.000 0.448 32 V N 5.736 125.654 119.914 0.007 0.000 2.709 32 V HA 0.756 4.875 4.120 -0.003 0.000 0.308 32 V C -1.349 174.741 176.094 -0.006 0.000 1.062 32 V CA -0.812 61.492 62.300 0.007 0.000 0.901 32 V CB 1.462 33.288 31.823 0.005 0.000 1.003 32 V HN 0.850 nan 8.190 nan 0.000 0.425 33 I N 5.220 125.783 120.570 -0.012 0.000 2.730 33 I HA 0.457 4.626 4.170 -0.003 0.000 0.298 33 I C 0.142 176.239 176.117 -0.034 0.000 1.089 33 I CA -0.714 60.571 61.300 -0.026 0.000 1.041 33 I CB 2.219 40.197 38.000 -0.036 0.000 1.235 33 I HN 0.810 nan 8.210 nan 0.000 0.423 34 E N 3.250 123.429 120.200 -0.035 0.000 2.461 34 E HA -0.056 4.293 4.350 -0.003 0.000 0.263 34 E C -0.327 176.242 176.600 -0.051 0.000 1.143 34 E CA -0.532 55.845 56.400 -0.037 0.000 0.994 34 E CB 0.514 30.195 29.700 -0.032 0.000 0.973 34 E HN 0.418 nan 8.360 nan 0.000 0.457 35 E N 1.263 121.432 120.200 -0.052 0.000 2.652 35 E HA 0.086 4.435 4.350 -0.003 0.000 0.255 35 E C -0.827 175.730 176.600 -0.073 0.000 0.952 35 E CA 0.620 56.981 56.400 -0.066 0.000 0.947 35 E CB 0.095 29.761 29.700 -0.056 0.000 0.912 35 E HN 0.524 nan 8.360 nan 0.000 0.489 36 I N 2.179 122.689 120.570 -0.101 0.000 2.984 36 I HA 0.526 4.694 4.170 -0.003 0.000 0.303 36 I C -1.522 174.505 176.117 -0.150 0.000 1.381 36 I CA -0.915 60.320 61.300 -0.109 0.000 0.988 36 I CB 1.737 39.671 38.000 -0.109 0.000 1.307 36 I HN 0.579 nan 8.210 nan 0.000 0.460 37 A N 6.972 129.716 122.820 -0.127 0.000 2.279 37 A HA 0.703 5.021 4.320 -0.003 0.000 0.306 37 A C -1.149 176.324 177.584 -0.185 0.000 1.300 37 A CA -0.244 51.714 52.037 -0.132 0.000 0.925 37 A CB 0.029 18.988 19.000 -0.069 0.000 1.152 37 A HN 0.571 nan 8.150 nan 0.000 0.544 38 L N 4.382 125.419 121.223 -0.311 0.000 2.354 38 L HA 0.554 4.893 4.340 -0.003 0.000 0.269 38 L C -1.872 174.905 176.870 -0.155 0.000 1.005 38 L CA -1.940 52.683 54.840 -0.362 0.000 0.819 38 L CB 2.334 43.909 42.059 -0.806 0.000 1.311 38 L HN 0.588 nan 8.230 nan 0.000 0.423 39 P HA 0.468 nan 4.420 nan 0.000 0.276 39 P C -0.077 177.352 177.300 0.216 0.000 1.252 39 P CA 0.133 63.288 63.100 0.090 0.000 0.802 39 P CB 1.463 33.194 31.700 0.053 0.000 1.035 40 G N 0.690 109.613 108.800 0.204 0.000 2.685 40 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.387 40 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.387 40 G C -0.935 174.113 174.900 0.246 0.000 1.324 40 G CA -0.856 44.369 45.100 0.208 0.000 0.878 40 G HN 0.732 nan 8.290 nan 0.000 0.527 41 R N -0.099 120.478 120.500 0.129 0.000 2.486 41 R HA 0.594 4.933 4.340 -0.003 0.000 0.286 41 R C 0.384 176.658 176.300 -0.043 0.000 0.999 41 R CA -0.299 55.813 56.100 0.020 0.000 0.993 41 R CB 1.118 31.375 30.300 -0.071 0.000 1.084 41 R HN 0.703 nan 8.270 nan 0.000 0.487 42 W N 1.084 122.204 121.300 -0.299 0.000 2.762 42 W HA 0.584 5.243 4.660 -0.002 0.000 0.355 42 W C -1.136 175.225 176.519 -0.264 0.000 1.124 42 W CA -1.128 55.917 57.345 -0.500 0.000 1.141 42 W CB 0.513 29.404 29.460 -0.947 0.000 1.432 42 W HN 0.314 nan 8.180 nan 0.000 0.586 43 K N 1.883 122.297 120.400 0.023 0.000 2.318 43 K HA 0.453 4.771 4.320 -0.003 0.000 0.249 43 K C -2.435 174.282 176.600 0.195 0.000 0.942 43 K CA -1.777 54.492 56.287 -0.030 0.000 0.808 43 K CB 2.378 34.862 32.500 -0.026 0.000 1.189 43 K HN 0.079 nan 8.250 nan 0.000 0.428 44 P HA 0.127 nan 4.420 nan 0.000 0.274 44 P C -1.265 176.115 177.300 0.133 0.000 1.231 44 P CA -0.237 62.995 63.100 0.221 0.000 0.790 44 P CB 0.968 32.744 31.700 0.127 0.000 0.951 45 K N 1.672 122.149 120.400 0.128 0.000 2.562 45 K HA 0.457 4.775 4.320 -0.003 0.000 0.267 45 K C -1.135 175.525 176.600 0.099 0.000 0.938 45 K CA -0.649 55.695 56.287 0.095 0.000 0.840 45 K CB 1.470 34.023 32.500 0.089 0.000 1.390 45 K HN 0.327 nan 8.250 nan 0.000 0.428 46 M N 5.350 125.014 119.600 0.107 0.000 2.294 46 M HA 0.462 4.941 4.480 -0.003 0.000 0.335 46 M C -0.368 176.075 176.300 0.238 0.000 1.079 46 M CA -0.753 54.648 55.300 0.168 0.000 0.982 46 M CB 0.954 33.626 32.600 0.120 0.000 1.651 46 M HN 0.581 nan 8.290 nan 0.000 0.437 47 I N -0.481 120.235 120.570 0.243 0.000 2.499 47 I HA 0.770 4.938 4.170 -0.003 0.000 0.288 47 I C 0.071 176.178 176.117 -0.018 0.000 1.048 47 I CA -0.852 60.533 61.300 0.142 0.000 1.062 47 I CB 2.039 40.069 38.000 0.051 0.000 1.238 47 I HN 0.696 nan 8.210 nan 0.000 0.426 48 G N 4.169 112.750 108.800 -0.365 0.000 2.356 48 G HA2 0.571 4.529 3.960 -0.003 0.000 0.312 48 G HA3 0.571 4.529 3.960 -0.003 0.000 0.312 48 G C 0.154 174.723 174.900 -0.552 0.000 1.096 48 G CA -0.265 44.146 45.100 -1.149 0.000 0.950 48 G HN 0.991 nan 8.290 nan 0.000 0.428 49 G N 1.385 109.954 108.800 -0.385 0.000 2.582 49 G HA2 0.331 4.290 3.960 -0.003 0.000 0.232 49 G HA3 0.331 4.290 3.960 -0.003 0.000 0.232 49 G C 1.032 175.811 174.900 -0.202 0.000 1.458 49 G CA -0.462 44.507 45.100 -0.219 0.000 1.062 49 G HN 0.522 nan 8.290 nan 0.000 0.566 50 I N -0.156 120.338 120.570 -0.125 0.000 2.439 50 I HA 0.138 4.306 4.170 -0.003 0.000 0.251 50 I C 2.281 178.349 176.117 -0.083 0.000 1.139 50 I CA 1.611 62.854 61.300 -0.095 0.000 1.438 50 I CB 0.045 38.006 38.000 -0.065 0.000 1.085 50 I HN 0.388 nan 8.210 nan 0.000 0.427 51 G N -0.237 108.517 108.800 -0.077 0.000 3.371 51 G HA2 0.525 4.483 3.960 -0.003 0.000 0.248 51 G HA3 0.525 4.483 3.960 -0.003 0.000 0.248 51 G C 0.554 175.430 174.900 -0.040 0.000 1.161 51 G CA 0.296 45.368 45.100 -0.047 0.000 0.796 51 G HN 0.772 nan 8.290 nan 0.000 0.539 52 G N -0.738 108.003 108.800 -0.099 0.000 2.373 52 G HA2 0.099 4.057 3.960 -0.003 0.000 0.634 52 G HA3 0.099 4.057 3.960 -0.003 0.000 0.634 52 G C -0.742 174.059 174.900 -0.165 0.000 1.267 52 G CA -1.131 43.935 45.100 -0.057 0.000 1.008 52 G HN 0.173 nan 8.290 nan 0.000 0.497 53 F N 0.430 120.382 119.950 0.003 0.000 2.380 53 F HA 0.849 5.375 4.527 -0.001 0.000 0.321 53 F C 1.246 177.049 175.800 0.006 0.000 1.103 53 F CA 0.009 58.012 58.000 0.005 0.000 1.067 53 F CB 1.472 40.477 39.000 0.008 0.000 1.265 53 F HN 0.692 nan 8.300 nan 0.000 0.517 54 I N -0.955 119.737 120.570 0.203 0.000 3.102 54 I HA 0.535 4.703 4.170 -0.003 0.000 0.310 54 I C -1.550 174.635 176.117 0.113 0.000 1.246 54 I CA -1.319 60.051 61.300 0.116 0.000 0.979 54 I CB 2.468 40.501 38.000 0.056 0.000 1.267 54 I HN 0.387 nan 8.210 nan 0.000 0.451 55 K N 3.203 123.649 120.400 0.076 0.000 2.138 55 K HA 0.752 5.070 4.320 -0.003 0.000 0.263 55 K C -0.665 175.960 176.600 0.041 0.000 0.965 55 K CA -0.532 55.797 56.287 0.070 0.000 0.868 55 K CB 2.321 34.861 32.500 0.067 0.000 1.083 55 K HN 0.796 nan 8.250 nan 0.000 0.443 56 V N -1.210 118.730 119.914 0.044 0.000 3.078 56 V HA 0.597 4.715 4.120 -0.003 0.000 0.311 56 V C -0.637 175.456 176.094 -0.001 0.000 1.138 56 V CA -1.400 60.904 62.300 0.006 0.000 1.007 56 V CB 1.831 33.670 31.823 0.027 0.000 1.045 56 V HN 0.739 nan 8.190 nan 0.000 0.432 57 R N 1.674 122.115 120.500 -0.098 0.000 2.297 57 R HA 0.457 4.795 4.340 -0.003 0.000 0.308 57 R C -0.533 175.773 176.300 0.011 0.000 1.029 57 R CA -0.393 55.602 56.100 -0.175 0.000 0.929 57 R CB 1.497 31.373 30.300 -0.708 0.000 1.046 57 R HN 0.886 nan 8.270 nan 0.000 0.461 58 Q N 3.458 123.287 119.800 0.048 0.000 2.340 58 Q HA 0.210 4.548 4.340 -0.003 0.000 0.259 58 Q C -1.465 174.501 176.000 -0.056 0.000 0.964 58 Q CA -0.484 55.355 55.803 0.060 0.000 0.900 58 Q CB 0.724 29.508 28.738 0.075 0.000 1.228 58 Q HN 0.477 nan 8.270 nan 0.000 0.449 59 Y N 1.941 122.305 120.300 0.106 0.000 2.387 59 Y HA 0.365 4.914 4.550 -0.002 0.000 0.336 59 Y C -0.086 175.855 175.900 0.068 0.000 1.067 59 Y CA -0.776 57.386 58.100 0.103 0.000 1.114 59 Y CB 1.488 39.993 38.460 0.074 0.000 1.208 59 Y HN 0.556 nan 8.280 nan 0.000 0.458 60 D N 1.299 121.811 120.400 0.187 0.000 2.272 60 D HA 0.173 4.811 4.640 -0.003 0.000 0.247 60 D C -0.371 175.994 176.300 0.108 0.000 0.990 60 D CA -0.604 53.467 54.000 0.118 0.000 0.931 60 D CB 1.643 42.488 40.800 0.075 0.000 1.195 60 D HN 0.647 nan 8.370 nan 0.000 0.477 61 Q N 0.232 120.077 119.800 0.076 0.000 2.463 61 Q HA -0.172 4.166 4.340 -0.003 0.000 0.299 61 Q C -1.011 175.024 176.000 0.058 0.000 1.353 61 Q CA 0.286 56.124 55.803 0.058 0.000 0.828 61 Q CB -0.655 28.113 28.738 0.051 0.000 1.157 61 Q HN 0.337 nan 8.270 nan 0.000 0.436 62 I N 1.457 122.063 120.570 0.060 0.000 2.385 62 I HA 0.328 4.497 4.170 -0.003 0.000 0.294 62 I C 0.937 177.066 176.117 0.021 0.000 0.988 62 I CA -0.509 60.815 61.300 0.039 0.000 1.265 62 I CB 1.161 39.181 38.000 0.033 0.000 1.388 62 I HN 0.226 nan 8.210 nan 0.000 0.480 63 I N 6.698 127.273 120.570 0.009 0.000 2.428 63 I HA 0.373 4.542 4.170 -0.003 0.000 0.289 63 I C -0.107 176.008 176.117 -0.003 0.000 1.019 63 I CA -0.219 61.084 61.300 0.005 0.000 1.351 63 I CB 0.925 38.928 38.000 0.004 0.000 1.412 63 I HN 0.323 nan 8.210 nan 0.000 0.513 64 I N 5.309 125.879 120.570 -0.001 0.000 2.644 64 I HA 0.241 4.410 4.170 -0.003 0.000 0.291 64 I C -0.769 175.346 176.117 -0.002 0.000 1.180 64 I CA -0.656 60.641 61.300 -0.005 0.000 1.040 64 I CB 2.203 40.201 38.000 -0.004 0.000 1.255 64 I HN 0.539 nan 8.210 nan 0.000 0.422 65 E N 6.924 127.121 120.200 -0.004 0.000 2.174 65 E HA 0.665 5.014 4.350 -0.003 0.000 0.282 65 E C -1.054 175.545 176.600 -0.002 0.000 0.992 65 E CA -0.471 55.928 56.400 -0.002 0.000 0.803 65 E CB 2.114 31.812 29.700 -0.003 0.000 1.090 65 E HN 0.388 nan 8.360 nan 0.000 0.396 66 I N 1.345 121.915 120.570 -0.000 0.000 2.571 66 I HA 0.146 4.314 4.170 -0.003 0.000 0.289 66 I C -0.471 175.647 176.117 0.002 0.000 1.115 66 I CA -1.062 60.239 61.300 0.000 0.000 1.045 66 I CB 1.834 39.835 38.000 0.001 0.000 1.238 66 I HN 0.681 nan 8.210 nan 0.000 0.424 67 C N 4.816 124.117 119.300 0.002 0.000 3.896 67 C HA -0.119 4.340 4.460 -0.003 0.000 0.300 67 C C 1.634 176.626 174.990 0.004 0.000 1.322 67 C CA 0.498 59.518 59.018 0.004 0.000 2.130 67 C CB -2.633 25.110 27.740 0.005 0.000 1.363 67 C HN 1.423 nan 8.230 nan 0.000 0.642 68 G N 0.360 109.162 108.800 0.003 0.000 2.269 68 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.277 68 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.277 68 G C -0.013 174.889 174.900 0.003 0.000 1.008 68 G CA 1.325 46.426 45.100 0.003 0.000 0.774 68 G HN 0.825 nan 8.290 nan 0.000 0.511 69 K N -1.047 119.354 120.400 0.003 0.000 2.395 69 K HA 0.640 4.958 4.320 -0.003 0.000 0.245 69 K C -0.253 176.348 176.600 0.003 0.000 1.017 69 K CA -0.960 55.330 56.287 0.004 0.000 0.852 69 K CB 1.769 34.272 32.500 0.005 0.000 1.311 69 K HN 0.048 nan 8.250 nan 0.000 0.452 70 K N 0.684 121.086 120.400 0.004 0.000 2.324 70 K HA 0.599 4.917 4.320 -0.003 0.000 0.253 70 K C -1.425 175.179 176.600 0.006 0.000 0.932 70 K CA -0.658 55.631 56.287 0.004 0.000 0.799 70 K CB 2.087 34.590 32.500 0.004 0.000 1.154 70 K HN 0.669 nan 8.250 nan 0.000 0.425 71 A N 3.758 126.582 122.820 0.006 0.000 2.371 71 A HA 0.704 5.022 4.320 -0.003 0.000 0.311 71 A C -0.837 176.754 177.584 0.011 0.000 1.068 71 A CA -0.752 51.290 52.037 0.009 0.000 0.744 71 A CB 0.626 19.631 19.000 0.009 0.000 1.239 71 A HN 0.710 nan 8.150 nan 0.000 0.435 72 I N 2.500 123.079 120.570 0.015 0.000 2.448 72 I HA 0.609 4.778 4.170 -0.003 0.000 0.281 72 I C 0.524 176.655 176.117 0.024 0.000 1.027 72 I CA -0.080 61.231 61.300 0.019 0.000 1.111 72 I CB 1.728 39.739 38.000 0.018 0.000 1.236 72 I HN 0.875 nan 8.210 nan 0.000 0.452 73 G N 3.329 112.148 108.800 0.031 0.000 2.578 73 G HA2 0.332 4.291 3.960 -0.003 0.000 0.302 73 G HA3 0.332 4.291 3.960 -0.003 0.000 0.302 73 G C -1.064 173.868 174.900 0.053 0.000 1.243 73 G CA -0.396 44.726 45.100 0.037 0.000 0.843 73 G HN 0.244 nan 8.290 nan 0.000 0.486 74 T N 0.484 115.071 114.554 0.055 0.000 2.870 74 T HA 0.473 4.821 4.350 -0.003 0.000 0.300 74 T C -0.295 174.450 174.700 0.074 0.000 0.989 74 T CA 0.195 62.339 62.100 0.074 0.000 1.139 74 T CB 1.151 70.058 68.868 0.064 0.000 0.920 74 T HN 0.504 nan 8.240 nan 0.000 0.537 75 V N 5.242 125.221 119.914 0.107 0.000 2.525 75 V HA 0.393 4.511 4.120 -0.003 0.000 0.299 75 V C -0.195 175.984 176.094 0.142 0.000 1.034 75 V CA -0.878 61.476 62.300 0.090 0.000 0.863 75 V CB 1.640 33.496 31.823 0.055 0.000 0.999 75 V HN 0.724 nan 8.190 nan 0.000 0.423 76 L N 5.110 126.392 121.223 0.097 0.000 2.307 76 L HA 0.668 5.006 4.340 -0.003 0.000 0.282 76 L C -0.545 176.369 176.870 0.074 0.000 1.051 76 L CA -0.756 54.146 54.840 0.104 0.000 0.804 76 L CB 1.759 43.858 42.059 0.067 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 1.928 121.894 119.914 0.086 0.000 2.495 77 V HA 0.919 5.037 4.120 -0.003 0.000 0.298 77 V C 0.369 176.451 176.094 -0.019 0.000 1.031 77 V CA -0.273 62.037 62.300 0.016 0.000 0.871 77 V CB 1.419 33.244 31.823 0.003 0.000 0.988 77 V HN 1.001 nan 8.190 nan 0.000 0.432 78 G N 4.590 113.372 108.800 -0.030 0.000 2.495 78 G HA2 0.502 4.460 3.960 -0.003 0.000 0.294 78 G HA3 0.502 4.460 3.960 -0.003 0.000 0.294 78 G C -3.156 171.727 174.900 -0.029 0.000 1.397 78 G CA -0.681 44.399 45.100 -0.034 0.000 0.790 78 G HN 0.420 nan 8.290 nan 0.000 0.486 79 P HA 0.171 nan 4.420 nan 0.000 0.235 79 P C -0.050 177.241 177.300 -0.016 0.000 1.765 79 P CA 0.439 63.527 63.100 -0.019 0.000 1.034 79 P CB -0.017 31.674 31.700 -0.014 0.000 1.984 80 T N 1.961 116.504 114.554 -0.018 0.000 2.795 80 T HA 0.379 4.728 4.350 -0.003 0.000 0.282 80 T C -1.409 173.280 174.700 -0.018 0.000 0.980 80 T CA -2.100 59.990 62.100 -0.017 0.000 1.012 80 T CB 0.916 69.773 68.868 -0.017 0.000 0.936 80 T HN -0.030 nan 8.240 nan 0.000 0.457 81 P HA 0.049 nan 4.420 nan 0.000 0.219 81 P C -0.365 176.925 177.300 -0.016 0.000 1.146 81 P CA 0.577 63.667 63.100 -0.016 0.000 0.808 81 P CB 0.215 31.905 31.700 -0.017 0.000 0.779 82 V N -1.017 118.887 119.914 -0.017 0.000 3.049 82 V HA 0.252 4.371 4.120 -0.003 0.000 0.309 82 V C -0.500 175.584 176.094 -0.017 0.000 1.148 82 V CA -1.105 61.185 62.300 -0.017 0.000 0.990 82 V CB 2.306 34.119 31.823 -0.017 0.000 1.039 82 V HN -0.155 nan 8.190 nan 0.000 0.430 83 N N 2.590 121.280 118.700 -0.017 0.000 2.472 83 N HA 0.564 5.303 4.740 -0.003 0.000 0.277 83 N C -0.954 174.547 175.510 -0.014 0.000 1.081 83 N CA -0.069 52.971 53.050 -0.017 0.000 0.973 83 N CB 1.843 40.319 38.487 -0.018 0.000 1.105 83 N HN 0.524 nan 8.380 nan 0.000 0.470 84 I N 2.573 123.135 120.570 -0.013 0.000 2.465 84 I HA 0.294 4.462 4.170 -0.003 0.000 0.291 84 I C -0.338 175.775 176.117 -0.007 0.000 1.014 84 I CA -0.799 60.494 61.300 -0.011 0.000 1.093 84 I CB 1.870 39.863 38.000 -0.013 0.000 1.267 84 I HN 0.182 nan 8.210 nan 0.000 0.431 85 I N 5.668 126.234 120.570 -0.007 0.000 2.310 85 I HA 0.310 4.478 4.170 -0.003 0.000 0.287 85 I C 0.866 176.981 176.117 -0.003 0.000 1.073 85 I CA -0.058 61.240 61.300 -0.003 0.000 1.216 85 I CB 0.212 38.210 38.000 -0.004 0.000 1.415 85 I HN 0.578 nan 8.210 nan 0.000 0.480 86 G N 5.276 114.076 108.800 0.000 0.000 2.588 86 G HA2 0.307 4.265 3.960 -0.003 0.000 0.281 86 G HA3 0.307 4.265 3.960 -0.003 0.000 0.281 86 G C 0.968 175.870 174.900 0.004 0.000 1.236 86 G CA -0.513 44.588 45.100 0.000 0.000 0.969 86 G HN 0.552 nan 8.290 nan 0.000 0.504 87 R N 0.138 120.640 120.500 0.004 0.000 2.139 87 R HA -0.165 4.173 4.340 -0.003 0.000 0.243 87 R C 2.422 178.728 176.300 0.010 0.000 1.145 87 R CA 1.590 57.694 56.100 0.007 0.000 0.976 87 R CB -0.194 30.110 30.300 0.007 0.000 0.866 87 R HN 0.728 nan 8.270 nan 0.000 0.449 88 N N 0.567 119.275 118.700 0.013 0.000 2.223 88 N HA -0.192 4.547 4.740 -0.003 0.000 0.185 88 N C 1.479 176.998 175.510 0.015 0.000 1.016 88 N CA 1.539 54.599 53.050 0.016 0.000 0.863 88 N CB -0.114 38.386 38.487 0.021 0.000 0.983 88 N HN 0.181 nan 8.380 nan 0.000 0.429 89 M N 0.281 119.889 119.600 0.013 0.000 2.447 89 M HA 0.212 4.691 4.480 -0.003 0.000 0.266 89 M C 2.319 178.624 176.300 0.009 0.000 1.120 89 M CA 0.296 55.603 55.300 0.011 0.000 1.166 89 M CB -0.710 31.895 32.600 0.010 0.000 1.349 89 M HN 0.070 nan 8.290 nan 0.000 0.463 90 L N 0.341 121.568 121.223 0.007 0.000 2.083 90 L HA -0.215 4.123 4.340 -0.003 0.000 0.209 90 L C 2.614 179.489 176.870 0.008 0.000 1.083 90 L CA 1.867 56.711 54.840 0.006 0.000 0.752 90 L CB -1.084 40.978 42.059 0.005 0.000 0.899 90 L HN 0.424 nan 8.230 nan 0.000 0.433 91 T N -3.615 110.945 114.554 0.009 0.000 2.821 91 T HA -0.221 4.127 4.350 -0.003 0.000 0.267 91 T C 1.764 176.470 174.700 0.009 0.000 1.046 91 T CA 0.923 63.029 62.100 0.010 0.000 1.139 91 T CB -0.304 68.570 68.868 0.010 0.000 0.871 91 T HN 0.360 nan 8.240 nan 0.000 0.454 92 Q N 0.603 120.409 119.800 0.010 0.000 2.226 92 Q HA 0.094 4.432 4.340 -0.003 0.000 0.204 92 Q C 2.193 178.198 176.000 0.008 0.000 0.975 92 Q CA 1.027 56.836 55.803 0.010 0.000 0.866 92 Q CB -0.382 28.362 28.738 0.011 0.000 0.915 92 Q HN 0.552 nan 8.270 nan 0.000 0.440 93 L N -0.909 120.319 121.223 0.008 0.000 2.554 93 L HA 0.104 4.442 4.340 -0.003 0.000 0.226 93 L C 1.030 177.904 176.870 0.008 0.000 1.137 93 L CA 0.341 55.186 54.840 0.007 0.000 0.863 93 L CB -0.043 42.020 42.059 0.007 0.000 0.985 93 L HN 0.341 nan 8.230 nan 0.000 0.451 94 G N -0.087 108.718 108.800 0.008 0.000 2.225 94 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.264 94 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.264 94 G C 0.128 175.033 174.900 0.009 0.000 1.060 94 G CA -0.104 45.001 45.100 0.008 0.000 0.833 94 G HN 0.311 nan 8.290 nan 0.000 0.498 95 C N 0.971 120.277 119.300 0.010 0.000 2.601 95 C HA 0.807 5.265 4.460 -0.003 0.000 0.409 95 C C 1.075 176.074 174.990 0.014 0.000 1.293 95 C CA 0.592 59.617 59.018 0.011 0.000 2.101 95 C CB 0.325 28.070 27.740 0.009 0.000 2.639 95 C HN 0.984 nan 8.230 nan 0.000 0.592 96 T N 1.224 115.789 114.554 0.018 0.000 2.896 96 T HA 0.670 5.018 4.350 -0.003 0.000 0.297 96 T C -0.968 173.754 174.700 0.037 0.000 1.108 96 T CA -0.752 61.362 62.100 0.024 0.000 1.004 96 T CB 0.759 69.639 68.868 0.019 0.000 1.159 96 T HN 0.448 nan 8.240 nan 0.000 0.499 97 L N 2.149 123.407 121.223 0.058 0.000 2.325 97 L HA 0.571 4.910 4.340 -0.003 0.000 0.279 97 L C 0.051 177.002 176.870 0.135 0.000 1.054 97 L CA -0.853 54.046 54.840 0.098 0.000 0.804 97 L CB 0.973 43.105 42.059 0.122 0.000 1.200 97 L HN 0.682 nan 8.230 nan 0.000 0.436 98 N N 3.894 122.693 118.700 0.166 0.000 2.310 98 N HA 0.639 5.377 4.740 -0.003 0.000 0.292 98 N C -1.212 174.452 175.510 0.256 0.000 1.049 98 N CA -0.307 52.820 53.050 0.128 0.000 0.849 98 N CB 2.801 41.321 38.487 0.055 0.000 1.532 98 N HN 0.468 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574