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 1yce_1_p DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 D N 1.195 121.651 120.400 0.093 0.000 2.312 2 D HA 0.208 4.848 4.640 -0.000 0.000 0.248 2 D C 0.533 176.880 176.300 0.077 0.000 1.086 2 D CA -0.494 53.556 54.000 0.083 0.000 0.948 2 D CB 1.077 41.936 40.800 0.098 0.000 1.162 2 D HN 0.604 nan 8.370 nan 0.000 0.446 3 M N 0.701 120.335 119.600 0.055 0.000 2.132 3 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 3 M C 1.727 178.068 176.300 0.068 0.000 1.065 3 M CA 1.066 56.391 55.300 0.042 0.000 1.122 3 M CB -0.883 31.736 32.600 0.033 0.000 1.365 3 M HN 0.516 nan 8.290 nan 0.000 0.411 4 L N -0.440 120.835 121.223 0.088 0.000 2.083 4 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 4 L C 2.190 179.165 176.870 0.176 0.000 1.083 4 L CA 1.852 56.753 54.840 0.100 0.000 0.752 4 L CB -1.098 41.005 42.059 0.074 0.000 0.899 4 L HN 0.473 nan 8.230 nan 0.000 0.433 5 F N -0.359 119.590 119.950 -0.001 0.000 2.146 5 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 5 F C 2.268 178.064 175.800 -0.006 0.000 1.096 5 F CA 0.866 58.864 58.000 -0.004 0.000 1.275 5 F CB 0.016 39.013 39.000 -0.005 0.000 1.008 5 F HN 0.224 nan 8.300 nan 0.000 0.480 6 A N 0.679 123.521 122.820 0.037 0.000 1.877 6 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 6 A C 2.093 179.671 177.584 -0.009 0.000 1.186 6 A CA 1.938 53.918 52.037 -0.096 0.000 0.620 6 A CB -0.689 18.262 19.000 -0.082 0.000 0.822 6 A HN 0.417 nan 8.150 nan 0.000 0.443 7 K N -1.017 119.409 120.400 0.043 0.000 2.057 7 K HA -0.082 4.237 4.320 -0.000 0.000 0.206 7 K C 2.136 178.774 176.600 0.063 0.000 1.050 7 K CA 1.672 57.990 56.287 0.052 0.000 0.935 7 K CB -0.398 32.135 32.500 0.055 0.000 0.715 7 K HN 0.465 nan 8.250 nan 0.000 0.439 8 T N 0.761 115.374 114.554 0.098 0.000 2.699 8 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 8 T C 1.844 176.601 174.700 0.096 0.000 1.036 8 T CA 1.671 63.834 62.100 0.105 0.000 1.147 8 T CB -0.205 68.753 68.868 0.151 0.000 0.862 8 T HN 0.193 nan 8.240 nan 0.000 0.446 9 V N 0.504 120.481 119.914 0.104 0.000 2.951 9 V HA 0.048 4.168 4.120 -0.000 0.000 0.255 9 V C 2.141 178.225 176.094 -0.017 0.000 1.088 9 V CA 0.931 63.264 62.300 0.056 0.000 1.109 9 V CB -0.359 31.489 31.823 0.041 0.000 0.724 9 V HN 0.330 nan 8.190 nan 0.000 0.471 10 V N 0.200 120.099 119.914 -0.026 0.000 2.407 10 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 10 V C 2.449 178.536 176.094 -0.012 0.000 1.041 10 V CA 2.169 64.429 62.300 -0.067 0.000 1.040 10 V CB -0.242 31.560 31.823 -0.035 0.000 0.671 10 V HN 0.508 nan 8.190 nan 0.000 0.455 11 L N -0.106 121.134 121.223 0.028 0.000 2.156 11 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 11 L C 2.602 179.485 176.870 0.021 0.000 1.095 11 L CA 1.246 56.110 54.840 0.040 0.000 0.770 11 L CB -0.597 41.484 42.059 0.037 0.000 0.914 11 L HN 0.343 nan 8.230 nan 0.000 0.439 12 A N -0.096 122.733 122.820 0.014 0.000 1.968 12 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 12 A C 2.462 180.044 177.584 -0.003 0.000 1.169 12 A CA 1.383 53.425 52.037 0.008 0.000 0.638 12 A CB -0.462 18.548 19.000 0.017 0.000 0.812 12 A HN 0.359 nan 8.150 nan 0.000 0.446 13 A N -0.625 122.182 122.820 -0.022 0.000 2.014 13 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 13 A C 2.254 179.827 177.584 -0.018 0.000 1.163 13 A CA 1.612 53.625 52.037 -0.041 0.000 0.652 13 A CB -0.558 18.384 19.000 -0.097 0.000 0.808 13 A HN 0.404 nan 8.150 nan 0.000 0.449 14 S N -0.232 115.476 115.700 0.012 0.000 2.481 14 S HA 0.117 4.587 4.470 -0.000 0.000 0.231 14 S C 2.002 176.624 174.600 0.038 0.000 0.996 14 S CA 0.869 59.112 58.200 0.071 0.000 0.942 14 S CB -0.115 63.162 63.200 0.129 0.000 0.768 14 S HN 0.751 nan 8.310 nan 0.000 0.520 15 A N 1.004 123.832 122.820 0.014 0.000 1.887 15 A HA 0.156 4.476 4.320 -0.000 0.000 0.212 15 A C 2.218 179.805 177.584 0.004 0.000 1.198 15 A CA 0.627 52.664 52.037 0.001 0.000 0.628 15 A CB -0.803 18.193 19.000 -0.007 0.000 0.847 15 A HN 0.275 nan 8.150 nan 0.000 0.449 16 V N 0.560 120.476 119.914 0.003 0.000 2.231 16 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 16 V C 2.866 178.966 176.094 0.011 0.000 1.058 16 V CA 2.303 64.606 62.300 0.004 0.000 1.022 16 V CB -1.649 30.174 31.823 -0.001 0.000 0.640 16 V HN 0.596 nan 8.190 nan 0.000 0.445 17 G N -0.740 108.071 108.800 0.017 0.000 2.503 17 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 17 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 17 G C 1.687 176.608 174.900 0.036 0.000 1.131 17 G CA 1.344 46.464 45.100 0.033 0.000 0.756 17 G HN 0.690 nan 8.290 nan 0.000 0.572 18 A N 0.486 123.325 122.820 0.031 0.000 1.898 18 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 18 A C 2.674 180.271 177.584 0.022 0.000 1.183 18 A CA 1.845 53.898 52.037 0.027 0.000 0.622 18 A CB -0.765 18.243 19.000 0.013 0.000 0.824 18 A HN 0.505 nan 8.150 nan 0.000 0.444 19 G N -1.292 107.517 108.800 0.015 0.000 2.464 19 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 19 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 19 G C 1.477 176.386 174.900 0.016 0.000 1.138 19 G CA 1.474 46.582 45.100 0.014 0.000 0.793 19 G HN 0.415 nan 8.290 nan 0.000 0.539 20 T N 1.908 116.472 114.554 0.017 0.000 2.737 20 T HA -0.005 4.345 4.350 -0.000 0.000 0.265 20 T C 2.842 177.556 174.700 0.024 0.000 1.038 20 T CA 1.409 63.520 62.100 0.018 0.000 1.144 20 T CB -0.441 68.438 68.868 0.018 0.000 0.866 20 T HN 0.337 nan 8.240 nan 0.000 0.434 21 A N 1.769 124.607 122.820 0.030 0.000 1.997 21 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 21 A C 2.183 179.787 177.584 0.034 0.000 1.172 21 A CA 1.463 53.522 52.037 0.038 0.000 0.645 21 A CB -0.605 18.422 19.000 0.046 0.000 0.813 21 A HN 0.355 nan 8.150 nan 0.000 0.454 22 M N -0.983 118.634 119.600 0.028 0.000 2.595 22 M HA 0.157 4.637 4.480 -0.000 0.000 0.248 22 M C 1.683 177.994 176.300 0.018 0.000 1.119 22 M CA 0.565 55.879 55.300 0.024 0.000 1.079 22 M CB -0.848 31.765 32.600 0.022 0.000 1.472 22 M HN 0.416 nan 8.290 nan 0.000 0.501 23 I N 0.440 121.021 120.570 0.017 0.000 2.567 23 I HA -0.227 3.943 4.170 -0.000 0.000 0.257 23 I C 2.506 178.630 176.117 0.012 0.000 1.184 23 I CA 0.800 62.108 61.300 0.013 0.000 1.451 23 I CB -0.458 37.550 38.000 0.013 0.000 1.089 23 I HN 0.212 nan 8.210 nan 0.000 0.441 24 A N 0.984 123.813 122.820 0.015 0.000 1.978 24 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 24 A C 2.447 180.031 177.584 -0.000 0.000 1.170 24 A CA 1.824 53.867 52.037 0.011 0.000 0.636 24 A CB -1.425 17.586 19.000 0.019 0.000 0.810 24 A HN 0.465 nan 8.150 nan 0.000 0.448 25 G N -0.029 108.771 108.800 0.001 0.000 2.501 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 25 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 25 G C 1.373 176.271 174.900 -0.004 0.000 1.114 25 G CA 0.957 46.054 45.100 -0.005 0.000 0.757 25 G HN 0.544 nan 8.290 nan 0.000 0.559 26 I N 1.182 121.752 120.570 -0.000 0.000 2.185 26 I HA -0.209 3.961 4.170 -0.000 0.000 0.246 26 I C 3.002 179.118 176.117 -0.002 0.000 1.088 26 I CA 1.181 62.481 61.300 0.000 0.000 1.347 26 I CB -0.470 37.531 38.000 0.002 0.000 1.041 26 I HN 0.259 nan 8.210 nan 0.000 0.415 27 G N 1.096 109.892 108.800 -0.007 0.000 2.575 27 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 27 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 27 G C -0.569 174.325 174.900 -0.010 0.000 1.262 27 G CA 0.788 45.881 45.100 -0.010 0.000 0.807 27 G HN 0.246 nan 8.290 nan 0.000 0.567 28 P HA -0.259 nan 4.420 nan 0.000 0.222 28 P C 2.125 179.425 177.300 0.000 0.000 1.147 28 P CA 2.395 65.485 63.100 -0.016 0.000 0.958 28 P CB -0.747 30.936 31.700 -0.028 0.000 0.788 29 G N -0.902 107.899 108.800 0.001 0.000 2.469 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 29 G C 1.657 176.569 174.900 0.020 0.000 1.150 29 G CA 1.305 46.411 45.100 0.010 0.000 0.763 29 G HN 0.229 nan 8.290 nan 0.000 0.561 30 V N 1.190 121.114 119.914 0.018 0.000 2.261 30 V HA -0.051 4.069 4.120 -0.000 0.000 0.246 30 V C 3.038 179.162 176.094 0.050 0.000 1.047 30 V CA 2.179 64.496 62.300 0.027 0.000 1.015 30 V CB -1.019 30.810 31.823 0.010 0.000 0.642 30 V HN 0.455 nan 8.190 nan 0.000 0.446 31 G N -1.671 107.152 108.800 0.039 0.000 2.551 31 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 31 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 31 G C 1.457 176.417 174.900 0.100 0.000 1.137 31 G CA 0.237 45.376 45.100 0.065 0.000 0.798 31 G HN 0.540 nan 8.290 nan 0.000 0.536 32 Q N 0.125 119.961 119.800 0.059 0.000 2.245 32 Q HA 0.087 4.427 4.340 -0.000 0.000 0.201 32 Q C 2.728 178.757 176.000 0.048 0.000 0.955 32 Q CA 0.621 56.451 55.803 0.046 0.000 0.870 32 Q CB -0.070 28.679 28.738 0.020 0.000 0.945 32 Q HN 0.415 nan 8.270 nan 0.000 0.461 33 G N 0.538 109.372 108.800 0.058 0.000 2.446 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 33 G C 1.188 176.126 174.900 0.065 0.000 1.168 33 G CA 0.997 46.130 45.100 0.054 0.000 0.771 33 G HN 0.404 nan 8.290 nan 0.000 0.551 34 Y N 1.834 122.131 120.300 -0.006 0.000 2.184 34 Y HA 0.159 4.709 4.550 -0.000 0.000 0.290 34 Y C 2.928 178.825 175.900 -0.005 0.000 1.129 34 Y CA 1.360 59.457 58.100 -0.005 0.000 1.144 34 Y CB -0.462 37.995 38.460 -0.005 0.000 0.995 34 Y HN 0.243 nan 8.280 nan 0.000 0.513 35 A N 0.912 123.750 122.820 0.029 0.000 1.940 35 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 35 A C 2.412 179.930 177.584 -0.111 0.000 1.176 35 A CA 2.136 54.138 52.037 -0.059 0.000 0.631 35 A CB -1.572 17.452 19.000 0.041 0.000 0.814 35 A HN 0.661 nan 8.150 nan 0.000 0.446 36 A N -0.475 122.305 122.820 -0.068 0.000 1.877 36 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 36 A C 2.491 180.016 177.584 -0.099 0.000 1.186 36 A CA 2.060 54.059 52.037 -0.063 0.000 0.620 36 A CB -1.553 17.427 19.000 -0.033 0.000 0.822 36 A HN 0.807 nan 8.150 nan 0.000 0.443 37 G N -0.290 108.429 108.800 -0.134 0.000 2.491 37 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 37 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 37 G C 1.629 176.406 174.900 -0.204 0.000 1.180 37 G CA 1.205 46.210 45.100 -0.159 0.000 0.774 37 G HN 0.419 nan 8.290 nan 0.000 0.562 38 K N 0.795 120.998 120.400 -0.329 0.000 2.211 38 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 38 K C 2.839 179.348 176.600 -0.152 0.000 1.050 38 K CA 0.971 57.089 56.287 -0.281 0.000 0.945 38 K CB -0.448 31.815 32.500 -0.395 0.000 0.732 38 K HN 0.293 nan 8.250 nan 0.000 0.451 39 A N 0.949 123.693 122.820 -0.126 0.000 1.969 39 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 39 A C 2.455 180.002 177.584 -0.061 0.000 1.169 39 A CA 1.220 53.212 52.037 -0.075 0.000 0.635 39 A CB -0.460 18.506 19.000 -0.057 0.000 0.810 39 A HN 0.039 nan 8.150 nan 0.000 0.445 40 V N -0.192 119.683 119.914 -0.066 0.000 2.244 40 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 40 V C 2.441 178.507 176.094 -0.047 0.000 1.042 40 V CA 2.236 64.506 62.300 -0.050 0.000 1.006 40 V CB -0.736 31.059 31.823 -0.047 0.000 0.641 40 V HN 0.752 nan 8.190 nan 0.000 0.446 41 E N 0.094 120.259 120.200 -0.058 0.000 2.082 41 E HA -0.325 4.025 4.350 -0.000 0.000 0.215 41 E C 2.360 178.936 176.600 -0.039 0.000 1.048 41 E CA 2.303 58.674 56.400 -0.049 0.000 0.869 41 E CB -0.255 29.406 29.700 -0.064 0.000 0.773 41 E HN 0.541 nan 8.360 nan 0.000 0.466 42 S N -0.386 115.287 115.700 -0.044 0.000 2.359 42 S HA -0.172 4.297 4.470 -0.000 0.000 0.224 42 S C 2.072 176.657 174.600 -0.025 0.000 1.035 42 S CA 1.449 59.629 58.200 -0.033 0.000 1.018 42 S CB -0.248 62.931 63.200 -0.035 0.000 0.876 42 S HN 0.421 nan 8.310 nan 0.000 0.448 43 V N 0.056 119.955 119.914 -0.026 0.000 2.970 43 V HA 0.109 4.229 4.120 -0.000 0.000 0.260 43 V C 2.137 178.221 176.094 -0.017 0.000 1.100 43 V CA 1.115 63.403 62.300 -0.020 0.000 1.122 43 V CB -1.394 30.418 31.823 -0.019 0.000 0.721 43 V HN 0.412 nan 8.190 nan 0.000 0.483 44 A N 1.111 123.920 122.820 -0.019 0.000 1.874 44 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 44 A C 2.469 180.045 177.584 -0.014 0.000 1.189 44 A CA 1.517 53.545 52.037 -0.016 0.000 0.615 44 A CB -0.381 18.608 19.000 -0.018 0.000 0.830 44 A HN 0.501 nan 8.150 nan 0.000 0.443 45 R N -0.466 120.025 120.500 -0.015 0.000 2.075 45 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 45 R C 0.035 176.329 176.300 -0.010 0.000 1.114 45 R CA 1.113 57.206 56.100 -0.012 0.000 0.972 45 R CB 0.016 30.309 30.300 -0.012 0.000 0.869 45 R HN 0.498 nan 8.270 nan 0.000 0.437 46 Q N 0.065 119.858 119.800 -0.011 0.000 2.907 46 Q HA 0.226 4.566 4.340 -0.000 0.000 0.262 46 Q C -2.387 173.607 176.000 -0.010 0.000 0.997 46 Q CA -1.758 54.039 55.803 -0.009 0.000 0.797 46 Q CB 1.511 30.244 28.738 -0.009 0.000 1.228 46 Q HN 0.017 nan 8.270 nan 0.000 0.466 47 P HA -0.224 nan 4.420 nan 0.000 0.219 47 P C 0.484 177.780 177.300 -0.008 0.000 1.144 47 P CA 1.532 64.626 63.100 -0.009 0.000 0.806 47 P CB 0.410 32.106 31.700 -0.008 0.000 0.771 48 E N -0.502 119.694 120.200 -0.007 0.000 2.230 48 E HA 0.063 4.412 4.350 -0.000 0.000 0.192 48 E C 1.547 178.143 176.600 -0.006 0.000 0.987 48 E CA 0.796 57.192 56.400 -0.006 0.000 0.841 48 E CB -0.882 28.815 29.700 -0.005 0.000 0.783 48 E HN 0.135 nan 8.360 nan 0.000 0.481 49 A N 1.193 124.009 122.820 -0.007 0.000 2.734 49 A HA 0.132 4.452 4.320 -0.000 0.000 0.279 49 A C 1.482 179.061 177.584 -0.008 0.000 1.386 49 A CA -0.201 51.831 52.037 -0.007 0.000 0.987 49 A CB -0.419 18.576 19.000 -0.007 0.000 1.041 49 A HN 0.057 nan 8.150 nan 0.000 0.569 50 K N 0.104 120.499 120.400 -0.008 0.000 2.026 50 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 50 K C 2.023 178.618 176.600 -0.009 0.000 1.048 50 K CA 1.671 57.952 56.287 -0.009 0.000 0.929 50 K CB -0.318 32.176 32.500 -0.009 0.000 0.713 50 K HN 0.494 nan 8.250 nan 0.000 0.439 51 G N 0.901 109.697 108.800 -0.007 0.000 2.421 51 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 51 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 51 G C 1.131 176.028 174.900 -0.005 0.000 1.171 51 G CA 1.063 46.160 45.100 -0.006 0.000 0.775 51 G HN 0.309 nan 8.290 nan 0.000 0.543 52 D N 0.353 120.750 120.400 -0.005 0.000 2.144 52 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 52 D C 2.581 178.877 176.300 -0.006 0.000 0.978 52 D CA 0.299 54.297 54.000 -0.005 0.000 0.833 52 D CB -0.096 40.701 40.800 -0.004 0.000 0.961 52 D HN 0.356 nan 8.370 nan 0.000 0.470 53 I N 0.406 120.971 120.570 -0.009 0.000 2.113 53 I HA -0.254 3.916 4.170 -0.000 0.000 0.238 53 I C 2.356 178.465 176.117 -0.013 0.000 1.070 53 I CA 0.870 62.162 61.300 -0.013 0.000 1.332 53 I CB -0.138 37.852 38.000 -0.017 0.000 1.044 53 I HN -0.049 nan 8.210 nan 0.000 0.402 54 I N 0.389 120.952 120.570 -0.012 0.000 2.179 54 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 54 I C 2.834 178.947 176.117 -0.008 0.000 1.088 54 I CA 1.733 63.027 61.300 -0.011 0.000 1.357 54 I CB -0.431 37.562 38.000 -0.010 0.000 1.051 54 I HN 0.337 nan 8.210 nan 0.000 0.409 55 S N -0.052 115.644 115.700 -0.006 0.000 2.374 55 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 55 S C 2.028 176.627 174.600 -0.002 0.000 1.037 55 S CA 2.183 60.381 58.200 -0.003 0.000 1.024 55 S CB -1.015 62.184 63.200 -0.002 0.000 0.861 55 S HN 0.409 nan 8.310 nan 0.000 0.456 56 T N 3.313 117.866 114.554 -0.003 0.000 2.777 56 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 56 T C 1.931 176.632 174.700 0.001 0.000 1.040 56 T CA 1.752 63.852 62.100 -0.000 0.000 1.141 56 T CB -0.482 68.386 68.868 -0.000 0.000 0.868 56 T HN 0.785 nan 8.240 nan 0.000 0.444 57 M N 0.303 119.901 119.600 -0.004 0.000 2.175 57 M HA 0.050 4.530 4.480 -0.000 0.000 0.264 57 M C 2.228 178.528 176.300 -0.000 0.000 1.063 57 M CA 1.381 56.679 55.300 -0.003 0.000 1.119 57 M CB -0.910 31.682 32.600 -0.012 0.000 1.377 57 M HN -0.055 nan 8.290 nan 0.000 0.415 58 V N 1.348 121.261 119.914 -0.003 0.000 2.332 58 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 58 V C 2.591 178.685 176.094 -0.000 0.000 1.055 58 V CA 1.914 64.212 62.300 -0.002 0.000 1.038 58 V CB -0.481 31.340 31.823 -0.003 0.000 0.651 58 V HN 0.606 nan 8.190 nan 0.000 0.450 59 L N -0.393 120.831 121.223 0.002 0.000 2.005 59 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 59 L C 2.387 179.259 176.870 0.005 0.000 1.072 59 L CA 2.117 56.959 54.840 0.003 0.000 0.744 59 L CB -0.917 41.145 42.059 0.005 0.000 0.895 59 L HN 0.445 nan 8.230 nan 0.000 0.433 60 G N -1.351 107.454 108.800 0.008 0.000 2.404 60 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 60 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 60 G C 1.358 176.264 174.900 0.010 0.000 1.174 60 G CA 0.313 45.421 45.100 0.013 0.000 0.780 60 G HN 0.441 nan 8.290 nan 0.000 0.537 61 Q N 0.327 120.132 119.800 0.009 0.000 2.152 61 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 61 Q C 2.973 178.968 176.000 -0.008 0.000 0.985 61 Q CA 1.224 57.029 55.803 0.004 0.000 0.863 61 Q CB -0.295 28.445 28.738 0.003 0.000 0.904 61 Q HN 0.491 nan 8.270 nan 0.000 0.422 62 A N 0.558 123.373 122.820 -0.008 0.000 1.858 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 62 A C 2.380 179.949 177.584 -0.024 0.000 1.190 62 A CA 1.553 53.581 52.037 -0.015 0.000 0.617 62 A CB -0.905 18.091 19.000 -0.007 0.000 0.827 62 A HN 0.206 nan 8.150 nan 0.000 0.443 63 V N 0.139 120.044 119.914 -0.015 0.000 2.231 63 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 63 V C 3.072 179.142 176.094 -0.040 0.000 1.058 63 V CA 2.356 64.645 62.300 -0.019 0.000 1.022 63 V CB -1.550 30.271 31.823 -0.003 0.000 0.640 63 V HN 0.668 nan 8.190 nan 0.000 0.445 64 A N -0.385 122.418 122.820 -0.028 0.000 1.940 64 A HA -0.370 3.950 4.320 -0.000 0.000 0.221 64 A C 2.187 179.728 177.584 -0.071 0.000 1.190 64 A CA 2.593 54.608 52.037 -0.036 0.000 0.647 64 A CB -0.634 18.359 19.000 -0.013 0.000 0.821 64 A HN 0.649 nan 8.150 nan 0.000 0.457 65 E N 0.189 120.344 120.200 -0.076 0.000 2.274 65 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 65 E C 2.095 178.580 176.600 -0.192 0.000 0.996 65 E CA 1.137 57.478 56.400 -0.099 0.000 0.840 65 E CB -0.222 29.439 29.700 -0.065 0.000 0.772 65 E HN 0.766 nan 8.360 nan 0.000 0.491 66 S N -0.604 114.944 115.700 -0.253 0.000 2.380 66 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 66 S C 2.175 176.153 174.600 -1.037 0.000 1.043 66 S CA 1.902 59.791 58.200 -0.518 0.000 1.038 66 S CB -1.402 61.547 63.200 -0.419 0.000 0.872 66 S HN 0.454 nan 8.310 nan 0.000 0.456 67 T N -1.698 112.429 114.554 -0.712 0.000 3.055 67 T HA 0.280 4.630 4.350 -0.000 0.000 0.265 67 T C 1.846 176.403 174.700 -0.239 0.000 1.111 67 T CA 0.775 62.555 62.100 -0.533 0.000 1.118 67 T CB -0.687 68.081 68.868 -0.168 0.000 0.909 67 T HN 0.482 nan 8.240 nan 0.000 0.501 68 G N 2.244 110.923 108.800 -0.202 0.000 2.404 68 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.214 68 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.214 68 G C 1.415 176.274 174.900 -0.068 0.000 1.189 68 G CA 0.609 45.653 45.100 -0.094 0.000 0.789 68 G HN 0.400 nan 8.290 nan 0.000 0.533 69 I N 0.890 121.397 120.570 -0.105 0.000 2.087 69 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 69 I C 2.676 178.848 176.117 0.092 0.000 1.054 69 I CA 0.870 62.158 61.300 -0.021 0.000 1.311 69 I CB -1.605 36.379 38.000 -0.026 0.000 1.024 69 I HN 0.173 nan 8.210 nan 0.000 0.402 70 Y N 1.227 121.535 120.300 0.013 0.000 2.102 70 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 70 Y C 3.031 178.941 175.900 0.015 0.000 1.178 70 Y CA 1.185 59.292 58.100 0.012 0.000 1.146 70 Y CB -1.737 36.729 38.460 0.011 0.000 0.968 70 Y HN 0.144 nan 8.280 nan 0.000 0.504 71 S N -0.085 115.715 115.700 0.167 0.000 2.368 71 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 71 S C 2.117 176.765 174.600 0.079 0.000 1.030 71 S CA 1.134 59.394 58.200 0.100 0.000 0.999 71 S CB -0.719 62.519 63.200 0.063 0.000 0.844 71 S HN 0.325 nan 8.310 nan 0.000 0.459 72 L N 1.754 123.020 121.223 0.072 0.000 1.970 72 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 72 L C 2.256 179.172 176.870 0.076 0.000 1.071 72 L CA 1.738 56.617 54.840 0.065 0.000 0.751 72 L CB -0.911 41.180 42.059 0.054 0.000 0.889 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N -0.258 119.709 119.914 0.088 0.000 2.380 73 V HA -0.342 3.777 4.120 -0.000 0.000 0.251 73 V C 2.478 178.611 176.094 0.064 0.000 1.063 73 V CA 2.313 64.660 62.300 0.079 0.000 1.055 73 V CB -0.497 31.380 31.823 0.089 0.000 0.657 73 V HN 0.463 nan 8.190 nan 0.000 0.455 74 I N -0.387 120.222 120.570 0.065 0.000 2.439 74 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 74 I C 2.485 178.631 176.117 0.048 0.000 1.139 74 I CA 1.089 62.419 61.300 0.049 0.000 1.438 74 I CB -0.333 37.699 38.000 0.053 0.000 1.085 74 I HN 0.285 nan 8.210 nan 0.000 0.427 75 A N 0.684 123.536 122.820 0.053 0.000 1.897 75 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 75 A C 2.228 179.840 177.584 0.046 0.000 1.181 75 A CA 1.046 53.109 52.037 0.043 0.000 0.620 75 A CB -0.656 18.369 19.000 0.041 0.000 0.821 75 A HN 0.341 nan 8.150 nan 0.000 0.443 76 L N -0.532 120.738 121.223 0.078 0.000 2.131 76 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 76 L C 2.430 179.374 176.870 0.124 0.000 1.092 76 L CA 1.007 55.930 54.840 0.138 0.000 0.759 76 L CB -0.561 41.592 42.059 0.156 0.000 0.903 76 L HN 0.391 nan 8.230 nan 0.000 0.435 77 I N -0.115 120.496 120.570 0.068 0.000 2.142 77 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 77 I C 2.411 178.537 176.117 0.015 0.000 1.078 77 I CA 1.433 62.755 61.300 0.036 0.000 1.343 77 I CB -0.227 37.772 38.000 -0.002 0.000 1.046 77 I HN 0.192 nan 8.210 nan 0.000 0.405 78 L N 0.110 121.339 121.223 0.011 0.000 2.191 78 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 78 L C 2.286 179.145 176.870 -0.019 0.000 1.103 78 L CA 1.099 55.949 54.840 0.017 0.000 0.769 78 L CB -0.355 41.734 42.059 0.051 0.000 0.908 78 L HN 0.321 nan 8.230 nan 0.000 0.438 79 L N -2.724 118.451 121.223 -0.080 0.000 2.298 79 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 79 L C 1.731 178.399 176.870 -0.335 0.000 1.084 79 L CA 0.928 55.613 54.840 -0.259 0.000 0.816 79 L CB -0.177 41.610 42.059 -0.454 0.000 0.967 79 L HN 0.205 nan 8.230 nan 0.000 0.460 80 Y N -0.718 119.590 120.300 0.012 0.000 2.430 80 Y HA 0.399 4.949 4.550 -0.000 0.000 0.254 80 Y C 1.088 176.987 175.900 -0.001 0.000 1.088 80 Y CA -0.139 57.965 58.100 0.007 0.000 1.267 80 Y CB 0.855 39.319 38.460 0.006 0.000 1.204 80 Y HN -0.006 nan 8.280 nan 0.000 0.515 81 A N 0.901 123.791 122.820 0.116 0.000 3.317 81 A HA 0.184 4.504 4.320 -0.000 0.000 0.307 81 A C -0.863 176.716 177.584 -0.007 0.000 1.003 81 A CA -0.549 51.518 52.037 0.049 0.000 0.882 81 A CB -0.379 18.642 19.000 0.035 0.000 1.136 81 A HN 0.206 nan 8.150 nan 0.000 0.488 82 N N 2.092 120.788 118.700 -0.007 0.000 2.431 82 N HA 0.126 4.866 4.740 -0.000 0.000 0.265 82 N C -1.651 173.790 175.510 -0.114 0.000 1.184 82 N CA -0.937 52.089 53.050 -0.040 0.000 0.943 82 N CB 1.360 39.863 38.487 0.027 0.000 1.080 82 N HN 0.187 nan 8.380 nan 0.000 0.477 83 P HA 0.026 nan 4.420 nan 0.000 0.233 83 P C 0.571 177.670 177.300 -0.334 0.000 1.167 83 P CA 0.873 63.753 63.100 -0.367 0.000 0.770 83 P CB 0.083 31.447 31.700 -0.560 0.000 0.837 84 F N -0.297 119.652 119.950 -0.002 0.000 2.374 84 F HA -0.049 4.478 4.527 -0.000 0.000 0.291 84 F C 2.356 178.153 175.800 -0.006 0.000 1.084 84 F CA 0.367 58.363 58.000 -0.006 0.000 1.413 84 F CB -0.832 38.163 39.000 -0.008 0.000 1.099 84 F HN -0.272 nan 8.300 nan 0.000 0.534 85 V N -1.286 118.721 119.914 0.156 0.000 2.594 85 V HA -0.069 4.051 4.120 -0.000 0.000 0.253 85 V C 2.047 178.177 176.094 0.059 0.000 1.069 85 V CA 2.117 64.473 62.300 0.094 0.000 1.082 85 V CB -1.548 30.317 31.823 0.070 0.000 0.680 85 V HN 0.296 nan 8.190 nan 0.000 0.469 86 G N -0.136 108.688 108.800 0.041 0.000 2.572 86 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 86 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 86 G C 1.425 176.342 174.900 0.028 0.000 1.133 86 G CA 0.764 45.879 45.100 0.024 0.000 0.791 86 G HN 0.553 nan 8.290 nan 0.000 0.538 87 L N -0.061 121.191 121.223 0.049 0.000 2.354 87 L HA 0.317 4.657 4.340 -0.000 0.000 0.212 87 L C 0.824 177.718 176.870 0.040 0.000 1.091 87 L CA -0.129 54.741 54.840 0.049 0.000 0.828 87 L CB -0.084 42.023 42.059 0.081 0.000 0.973 87 L HN 0.040 nan 8.230 nan 0.000 0.461 88 L N 1.048 122.298 121.223 0.045 0.000 2.477 88 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 88 L C 1.191 178.072 176.870 0.018 0.000 1.157 88 L CA 0.037 54.892 54.840 0.024 0.000 0.889 88 L CB -0.529 41.545 42.059 0.024 0.000 1.158 88 L HN 0.258 nan 8.230 nan 0.000 0.473 89 G N 0.000 108.805 108.800 0.009 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925