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 3fih_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.692 174.600 0.153 0.000 1.055 1 S CA 0.000 58.244 58.200 0.074 0.000 1.107 1 S CB 0.000 63.213 63.200 0.021 0.000 0.593 2 L N 4.093 125.388 121.223 0.119 0.000 2.372 2 L HA 0.676 5.017 4.340 0.000 0.000 0.274 2 L C 0.156 177.068 176.870 0.070 0.000 0.988 2 L CA -0.012 54.908 54.840 0.134 0.000 0.833 2 L CB 1.676 43.798 42.059 0.105 0.000 1.236 2 L HN 0.759 nan 8.230 nan 0.000 0.410 3 S N 1.445 117.176 115.700 0.053 0.000 2.585 3 S HA 0.052 4.522 4.470 0.000 0.000 0.273 3 S C 1.237 175.855 174.600 0.031 0.000 1.339 3 S CA 0.326 58.544 58.200 0.031 0.000 1.028 3 S CB 1.081 64.292 63.200 0.018 0.000 0.906 3 S HN 0.744 nan 8.310 nan 0.000 0.528 4 T N 0.035 114.602 114.554 0.022 0.000 2.869 4 T HA -0.160 4.190 4.350 0.000 0.000 0.270 4 T C 1.531 176.243 174.700 0.019 0.000 1.082 4 T CA 1.916 64.028 62.100 0.020 0.000 1.123 4 T CB -0.577 68.299 68.868 0.014 0.000 0.856 4 T HN 0.758 nan 8.240 nan 0.000 0.499 5 E N 0.932 121.142 120.200 0.017 0.000 2.028 5 E HA 0.107 4.457 4.350 0.000 0.000 0.191 5 E C 2.279 178.891 176.600 0.020 0.000 0.988 5 E CA 1.480 57.889 56.400 0.014 0.000 0.799 5 E CB -0.829 28.877 29.700 0.009 0.000 0.755 5 E HN 0.514 nan 8.360 nan 0.000 0.447 6 A N -0.196 122.641 122.820 0.028 0.000 1.902 6 A HA -0.181 4.139 4.320 0.000 0.000 0.217 6 A C 2.396 180.009 177.584 0.047 0.000 1.181 6 A CA 2.171 54.233 52.037 0.042 0.000 0.623 6 A CB -1.192 17.846 19.000 0.064 0.000 0.818 6 A HN 0.383 nan 8.150 nan 0.000 0.443 7 T N 0.660 115.240 114.554 0.044 0.000 2.516 7 T HA -0.193 4.157 4.350 0.000 0.000 0.261 7 T C 2.222 176.946 174.700 0.039 0.000 1.130 7 T CA 2.334 64.459 62.100 0.042 0.000 1.193 7 T CB -0.770 68.118 68.868 0.034 0.000 0.864 7 T HN 0.672 nan 8.240 nan 0.000 0.410 8 A N 1.184 124.021 122.820 0.029 0.000 2.024 8 A HA -0.164 4.156 4.320 0.000 0.000 0.220 8 A C 2.160 179.753 177.584 0.015 0.000 1.164 8 A CA 2.205 54.255 52.037 0.022 0.000 0.643 8 A CB -0.595 18.414 19.000 0.015 0.000 0.806 8 A HN 0.399 nan 8.150 nan 0.000 0.451 9 K N 0.366 120.774 120.400 0.014 0.000 2.063 9 K HA -0.060 4.260 4.320 0.000 0.000 0.208 9 K C 1.582 178.174 176.600 -0.014 0.000 1.048 9 K CA 1.704 57.991 56.287 -0.001 0.000 0.928 9 K CB -0.518 31.985 32.500 0.006 0.000 0.713 9 K HN 0.537 nan 8.250 nan 0.000 0.442 10 I N 0.022 120.605 120.570 0.022 0.000 2.208 10 I HA -0.278 3.892 4.170 0.000 0.000 0.245 10 I C 1.954 178.111 176.117 0.066 0.000 1.097 10 I CA 1.026 62.364 61.300 0.063 0.000 1.363 10 I CB -0.289 37.787 38.000 0.126 0.000 1.051 10 I HN -0.046 nan 8.210 nan 0.000 0.413 11 V N 0.039 119.987 119.914 0.057 0.000 2.332 11 V HA -0.275 3.845 4.120 0.000 0.000 0.248 11 V C 2.463 178.561 176.094 0.006 0.000 1.055 11 V CA 2.163 64.495 62.300 0.054 0.000 1.038 11 V CB -0.685 31.163 31.823 0.042 0.000 0.651 11 V HN 0.366 nan 8.190 nan 0.000 0.450 12 S N -0.715 114.968 115.700 -0.029 0.000 2.428 12 S HA -0.144 4.326 4.470 0.000 0.000 0.230 12 S C 1.886 176.411 174.600 -0.125 0.000 1.014 12 S CA 1.235 59.401 58.200 -0.055 0.000 0.957 12 S CB -0.114 63.058 63.200 -0.047 0.000 0.784 12 S HN 0.720 nan 8.310 nan 0.000 0.499 13 E N 0.161 120.225 120.200 -0.227 0.000 2.016 13 E HA 0.020 4.370 4.350 0.000 0.000 0.190 13 E C 0.855 177.108 176.600 -0.580 0.000 0.985 13 E CA 1.033 57.148 56.400 -0.475 0.000 0.802 13 E CB -0.058 29.184 29.700 -0.762 0.000 0.762 13 E HN 0.433 nan 8.360 nan 0.000 0.448 14 F N -0.190 119.765 119.950 0.009 0.000 2.646 14 F HA 0.420 4.947 4.527 0.000 0.000 0.180 14 F C 1.390 177.196 175.800 0.010 0.000 1.185 14 F CA 0.368 58.374 58.000 0.010 0.000 0.926 14 F CB -0.677 38.330 39.000 0.011 0.000 1.668 14 F HN 0.164 nan 8.300 nan 0.000 0.658 15 G N 0.139 109.076 108.800 0.228 0.000 2.860 15 G HA2 -0.198 3.762 3.960 0.000 0.000 0.553 15 G HA3 -0.198 3.762 3.960 0.000 0.000 0.553 15 G C 0.298 175.267 174.900 0.114 0.000 1.439 15 G CA -0.409 44.767 45.100 0.128 0.000 0.879 15 G HN 0.339 nan 8.290 nan 0.000 0.545 16 R N 0.737 121.282 120.500 0.075 0.000 2.189 16 R HA 0.019 4.359 4.340 0.000 0.000 0.218 16 R C 1.553 177.884 176.300 0.052 0.000 1.074 16 R CA 2.040 58.176 56.100 0.061 0.000 0.991 16 R CB -0.051 30.277 30.300 0.046 0.000 0.883 16 R HN 0.864 nan 8.270 nan 0.000 0.457 17 D N -2.634 117.793 120.400 0.045 0.000 2.475 17 D HA 0.075 4.715 4.640 0.000 0.000 0.306 17 D C -0.516 175.797 176.300 0.022 0.000 1.304 17 D CA 0.271 54.289 54.000 0.031 0.000 0.862 17 D CB 0.069 40.883 40.800 0.024 0.000 1.306 17 D HN 0.027 nan 8.370 nan 0.000 0.494 18 A N 1.297 124.133 122.820 0.026 0.000 2.406 18 A HA 0.014 4.335 4.320 0.000 0.000 0.675 18 A C 0.309 177.902 177.584 0.015 0.000 0.167 18 A CA 0.344 52.390 52.037 0.014 0.000 0.098 18 A CB -1.803 17.192 19.000 -0.008 0.000 3.910 18 A HN 0.542 nan 8.150 nan 0.000 0.539 19 N N -0.686 118.025 118.700 0.019 0.000 2.995 19 N HA -0.135 4.605 4.740 0.000 0.000 0.247 19 N C -0.758 174.766 175.510 0.024 0.000 1.129 19 N CA 1.584 54.645 53.050 0.018 0.000 0.721 19 N CB -1.391 37.102 38.487 0.011 0.000 1.079 19 N HN 1.140 nan 8.380 nan 0.000 0.553 20 D N 0.008 120.428 120.400 0.033 0.000 2.217 20 D HA 0.444 5.084 4.640 0.000 0.000 0.243 20 D C 0.797 177.119 176.300 0.037 0.000 1.054 20 D CA -0.213 53.807 54.000 0.034 0.000 0.838 20 D CB 0.833 41.657 40.800 0.041 0.000 1.162 20 D HN 0.188 nan 8.370 nan 0.000 0.472 21 T N 0.564 115.136 114.554 0.030 0.000 3.258 21 T HA 0.474 4.824 4.350 0.000 0.000 0.263 21 T C 0.909 175.625 174.700 0.026 0.000 0.983 21 T CA -0.088 62.027 62.100 0.026 0.000 0.907 21 T CB 0.144 69.024 68.868 0.020 0.000 1.096 21 T HN 0.414 nan 8.240 nan 0.000 0.556 22 G N 0.761 109.579 108.800 0.030 0.000 4.719 22 G HA2 0.185 4.145 3.960 0.000 0.000 0.220 22 G HA3 0.185 4.145 3.960 0.000 0.000 0.220 22 G C 0.029 174.946 174.900 0.029 0.000 0.663 22 G CA -0.091 45.024 45.100 0.025 0.000 0.969 22 G HN 0.717 nan 8.290 nan 0.000 0.716 23 S N 0.207 115.931 115.700 0.039 0.000 2.560 23 S HA 0.342 4.812 4.470 0.000 0.000 0.284 23 S C 1.644 176.268 174.600 0.040 0.000 1.327 23 S CA 0.909 59.136 58.200 0.045 0.000 1.055 23 S CB 1.454 64.688 63.200 0.056 0.000 0.868 23 S HN 0.163 nan 8.310 nan 0.000 0.506 24 T N 2.932 117.511 114.554 0.043 0.000 2.624 24 T HA -0.240 4.110 4.350 0.000 0.000 0.266 24 T C 1.509 176.214 174.700 0.008 0.000 1.050 24 T CA 2.435 64.561 62.100 0.042 0.000 1.163 24 T CB -0.737 68.181 68.868 0.082 0.000 0.861 24 T HN 0.844 nan 8.240 nan 0.000 0.443 25 E N 0.726 120.918 120.200 -0.014 0.000 2.058 25 E HA -0.078 4.272 4.350 0.000 0.000 0.194 25 E C 2.369 178.910 176.600 -0.099 0.000 0.997 25 E CA 0.862 57.202 56.400 -0.100 0.000 0.801 25 E CB -0.866 28.776 29.700 -0.096 0.000 0.746 25 E HN 0.318 nan 8.360 nan 0.000 0.450 26 V N 1.433 121.363 119.914 0.027 0.000 2.490 26 V HA -0.295 3.825 4.120 0.000 0.000 0.250 26 V C 2.181 178.297 176.094 0.037 0.000 1.061 26 V CA 1.930 64.279 62.300 0.083 0.000 1.064 26 V CB -0.738 31.147 31.823 0.104 0.000 0.670 26 V HN 0.284 nan 8.190 nan 0.000 0.461 27 Q N -0.139 119.669 119.800 0.013 0.000 2.014 27 Q HA -0.208 4.132 4.340 0.000 0.000 0.207 27 Q C 2.368 178.362 176.000 -0.010 0.000 0.993 27 Q CA 2.154 57.959 55.803 0.004 0.000 0.850 27 Q CB -0.618 28.121 28.738 0.002 0.000 0.916 27 Q HN 0.541 nan 8.270 nan 0.000 0.417 28 V N 1.380 121.274 119.914 -0.032 0.000 2.287 28 V HA -0.314 3.806 4.120 0.000 0.000 0.248 28 V C 2.411 178.471 176.094 -0.056 0.000 1.053 28 V CA 1.781 64.051 62.300 -0.050 0.000 1.027 28 V CB -1.279 30.502 31.823 -0.070 0.000 0.646 28 V HN 0.459 nan 8.190 nan 0.000 0.447 29 A N 0.032 122.810 122.820 -0.070 0.000 1.884 29 A HA -0.271 4.049 4.320 0.000 0.000 0.219 29 A C 2.253 179.854 177.584 0.028 0.000 1.197 29 A CA 2.429 54.460 52.037 -0.009 0.000 0.637 29 A CB -0.777 18.273 19.000 0.085 0.000 0.827 29 A HN 0.499 nan 8.150 nan 0.000 0.450 30 L N -0.897 120.343 121.223 0.029 0.000 2.013 30 L HA -0.241 4.100 4.340 0.000 0.000 0.212 30 L C 2.704 179.566 176.870 -0.013 0.000 1.073 30 L CA 1.458 56.308 54.840 0.018 0.000 0.753 30 L CB -0.554 41.518 42.059 0.023 0.000 0.890 30 L HN 0.430 nan 8.230 nan 0.000 0.432 31 L N -1.118 120.093 121.223 -0.020 0.000 1.976 31 L HA -0.205 4.136 4.340 0.000 0.000 0.209 31 L C 2.658 179.496 176.870 -0.053 0.000 1.071 31 L CA 1.792 56.612 54.840 -0.033 0.000 0.746 31 L CB -1.033 41.009 42.059 -0.028 0.000 0.890 31 L HN 0.268 nan 8.230 nan 0.000 0.432 32 T N 0.232 114.756 114.554 -0.048 0.000 2.653 32 T HA -0.295 4.055 4.350 0.000 0.000 0.268 32 T C 1.969 176.616 174.700 -0.089 0.000 1.035 32 T CA 1.602 63.668 62.100 -0.057 0.000 1.154 32 T CB -0.464 68.381 68.868 -0.039 0.000 0.862 32 T HN 0.473 nan 8.240 nan 0.000 0.441 33 A N 1.112 123.888 122.820 -0.073 0.000 1.908 33 A HA -0.210 4.110 4.320 0.000 0.000 0.218 33 A C 2.308 179.677 177.584 -0.359 0.000 1.181 33 A CA 2.149 54.112 52.037 -0.124 0.000 0.627 33 A CB -0.787 18.204 19.000 -0.015 0.000 0.818 33 A HN 0.469 nan 8.150 nan 0.000 0.445 34 Q N -0.100 119.570 119.800 -0.217 0.000 2.016 34 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 34 Q C 1.855 177.711 176.000 -0.240 0.000 0.978 34 Q CA 1.876 57.556 55.803 -0.204 0.000 0.833 34 Q CB -0.474 28.218 28.738 -0.076 0.000 0.895 34 Q HN 0.641 nan 8.270 nan 0.000 0.427 35 I N 0.431 120.901 120.570 -0.167 0.000 2.151 35 I HA -0.365 3.805 4.170 0.000 0.000 0.243 35 I C 1.507 177.570 176.117 -0.091 0.000 1.080 35 I CA 1.414 62.653 61.300 -0.102 0.000 1.339 35 I CB -0.243 37.714 38.000 -0.072 0.000 1.039 35 I HN 0.350 nan 8.210 nan 0.000 0.409 36 N N 0.246 118.855 118.700 -0.151 0.000 2.258 36 N HA -0.226 4.514 4.740 0.000 0.000 0.187 36 N C 0.919 176.484 175.510 0.092 0.000 1.012 36 N CA 1.456 54.472 53.050 -0.057 0.000 0.870 36 N CB -0.529 37.913 38.487 -0.074 0.000 0.977 36 N HN 0.658 nan 8.380 nan 0.000 0.434 37 H N -1.234 117.864 119.070 0.046 0.000 2.487 37 H HA 0.219 4.775 4.556 0.000 0.000 0.290 37 H C 0.736 176.112 175.328 0.079 0.000 1.081 37 H CA -0.287 55.792 56.048 0.052 0.000 1.116 37 H CB 0.709 30.492 29.762 0.035 0.000 1.560 37 H HN -0.016 nan 8.280 nan 0.000 0.548 38 L N -0.214 121.108 121.223 0.164 0.000 3.174 38 L HA 0.145 4.485 4.340 0.000 0.000 0.283 38 L C 1.603 178.581 176.870 0.181 0.000 1.187 38 L CA 0.732 55.691 54.840 0.197 0.000 1.018 38 L CB 0.600 42.728 42.059 0.114 0.000 1.433 38 L HN 0.057 nan 8.230 nan 0.000 0.593 39 Q N -0.735 119.142 119.800 0.128 0.000 2.123 39 Q HA -0.007 4.333 4.340 0.000 0.000 0.199 39 Q C 1.975 178.067 176.000 0.154 0.000 0.966 39 Q CA 1.286 57.173 55.803 0.139 0.000 0.845 39 Q CB -0.195 28.594 28.738 0.086 0.000 0.907 39 Q HN 0.594 nan 8.270 nan 0.000 0.439 40 G N 0.162 109.052 108.800 0.149 0.000 2.469 40 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 40 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 40 G C 1.091 176.062 174.900 0.118 0.000 1.150 40 G CA 1.323 46.497 45.100 0.123 0.000 0.763 40 G HN 0.377 nan 8.290 nan 0.000 0.561 41 H N -1.415 117.690 119.070 0.058 0.000 2.539 41 H HA 0.259 4.815 4.556 0.000 0.000 0.267 41 H C 1.070 176.364 175.328 -0.058 0.000 0.982 41 H CA -0.431 55.627 56.048 0.016 0.000 1.146 41 H CB -0.020 29.807 29.762 0.108 0.000 1.382 41 H HN 0.263 nan 8.280 nan 0.000 0.577 42 F N -0.671 119.130 119.950 -0.249 0.000 2.704 42 F HA 0.402 4.929 4.527 0.000 0.000 0.304 42 F C 2.042 177.684 175.800 -0.263 0.000 1.094 42 F CA 0.514 58.324 58.000 -0.317 0.000 1.275 42 F CB -0.141 38.793 39.000 -0.110 0.000 1.073 42 F HN 0.208 nan 8.300 nan 0.000 0.586 43 A N 0.325 123.064 122.820 -0.136 0.000 1.898 43 A HA -0.132 4.188 4.320 0.000 0.000 0.216 43 A C 1.067 178.489 177.584 -0.270 0.000 1.181 43 A CA 0.997 52.945 52.037 -0.149 0.000 0.620 43 A CB -0.954 18.012 19.000 -0.056 0.000 0.819 43 A HN 0.524 nan 8.150 nan 0.000 0.442 44 E N 0.476 120.481 120.200 -0.326 0.000 2.338 44 E HA 0.372 4.722 4.350 0.000 0.000 0.272 44 E C -0.029 176.119 176.600 -0.753 0.000 1.029 44 E CA -0.166 56.005 56.400 -0.381 0.000 0.872 44 E CB 0.098 29.655 29.700 -0.238 0.000 1.015 44 E HN 0.786 nan 8.360 nan 0.000 0.417 45 H N 1.145 120.059 119.070 -0.259 0.000 4.272 45 H HA -0.183 4.373 4.556 0.000 0.000 0.250 45 H C -1.012 174.002 175.328 -0.523 0.000 0.566 45 H CA 0.813 56.681 56.048 -0.301 0.000 0.711 45 H CB -0.386 29.251 29.762 -0.208 0.000 1.035 45 H HN 0.703 nan 8.280 nan 0.000 0.338 46 K N 0.589 120.882 120.400 -0.178 0.000 2.608 46 K HA 0.203 4.523 4.320 0.000 0.000 0.209 46 K C 0.379 176.964 176.600 -0.025 0.000 1.369 46 K CA 0.366 56.467 56.287 -0.309 0.000 1.029 46 K CB 0.663 33.021 32.500 -0.237 0.000 1.139 46 K HN 0.681 nan 8.250 nan 0.000 0.623 47 K N 0.774 121.178 120.400 0.008 0.000 2.387 47 K HA 0.114 4.434 4.320 0.000 0.000 0.203 47 K C -0.226 176.297 176.600 -0.130 0.000 1.030 47 K CA -0.081 56.153 56.287 -0.089 0.000 1.099 47 K CB 0.973 33.413 32.500 -0.100 0.000 0.863 47 K HN -0.074 nan 8.250 nan 0.000 0.529 48 D N 0.790 121.177 120.400 -0.023 0.000 2.392 48 D HA 0.075 4.716 4.640 0.000 0.000 0.228 48 D C 0.740 177.158 176.300 0.197 0.000 1.074 48 D CA -0.230 53.782 54.000 0.019 0.000 0.838 48 D CB 0.675 41.410 40.800 -0.108 0.000 1.067 48 D HN 0.109 nan 8.370 nan 0.000 0.511 49 H N 2.890 122.062 119.070 0.169 0.000 2.353 49 H HA -0.110 4.446 4.556 0.000 0.000 0.300 49 H C 1.039 176.408 175.328 0.069 0.000 1.090 49 H CA 1.393 57.496 56.048 0.092 0.000 1.327 49 H CB 0.278 30.032 29.762 -0.013 0.000 1.383 49 H HN 0.623 nan 8.280 nan 0.000 0.508 50 H N 0.064 119.267 119.070 0.222 0.000 2.321 50 H HA -0.071 4.485 4.556 0.000 0.000 0.300 50 H C 2.517 177.930 175.328 0.143 0.000 1.087 50 H CA 1.669 57.806 56.048 0.147 0.000 1.319 50 H CB 0.044 29.885 29.762 0.133 0.000 1.379 50 H HN 0.140 nan 8.280 nan 0.000 0.501 51 S N 0.177 116.080 115.700 0.340 0.000 2.383 51 S HA -0.105 4.365 4.470 0.000 0.000 0.227 51 S C 2.022 176.651 174.600 0.049 0.000 1.026 51 S CA 0.989 59.352 58.200 0.270 0.000 0.981 51 S CB -0.030 63.425 63.200 0.426 0.000 0.818 51 S HN 0.374 nan 8.310 nan 0.000 0.472 52 R N 1.078 121.614 120.500 0.060 0.000 2.075 52 R HA 0.047 4.387 4.340 0.000 0.000 0.232 52 R C 2.588 178.839 176.300 -0.082 0.000 1.126 52 R CA 1.069 57.107 56.100 -0.104 0.000 0.963 52 R CB -0.242 30.099 30.300 0.067 0.000 0.858 52 R HN 0.324 nan 8.270 nan 0.000 0.435 53 R N -0.087 120.413 120.500 0.001 0.000 2.112 53 R HA -0.177 4.163 4.340 0.000 0.000 0.242 53 R C 2.446 178.733 176.300 -0.022 0.000 1.137 53 R CA 1.681 57.775 56.100 -0.011 0.000 0.944 53 R CB -0.914 29.377 30.300 -0.014 0.000 0.857 53 R HN 0.374 nan 8.270 nan 0.000 0.435 54 G N 1.295 110.094 108.800 -0.002 0.000 2.491 54 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 54 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 54 G C 1.451 176.325 174.900 -0.044 0.000 1.180 54 G CA 1.043 46.141 45.100 -0.004 0.000 0.774 54 G HN 0.144 nan 8.290 nan 0.000 0.562 55 L N -0.469 120.696 121.223 -0.098 0.000 1.997 55 L HA -0.151 4.189 4.340 0.000 0.000 0.216 55 L C 2.849 179.664 176.870 -0.091 0.000 1.074 55 L CA 0.849 55.611 54.840 -0.130 0.000 0.763 55 L CB -0.636 41.267 42.059 -0.259 0.000 0.890 55 L HN 0.138 nan 8.230 nan 0.000 0.434 56 L N -0.727 120.446 121.223 -0.083 0.000 2.056 56 L HA -0.154 4.186 4.340 0.000 0.000 0.207 56 L C 2.750 179.597 176.870 -0.039 0.000 1.078 56 L CA 1.638 56.444 54.840 -0.057 0.000 0.749 56 L CB -0.578 41.453 42.059 -0.047 0.000 0.901 56 L HN 0.088 nan 8.230 nan 0.000 0.433 57 R N -1.341 119.138 120.500 -0.035 0.000 2.083 57 R HA -0.161 4.179 4.340 0.000 0.000 0.237 57 R C 2.287 178.573 176.300 -0.024 0.000 1.137 57 R CA 1.664 57.749 56.100 -0.025 0.000 0.951 57 R CB -0.381 29.908 30.300 -0.019 0.000 0.851 57 R HN 0.312 nan 8.270 nan 0.000 0.434 58 M N -0.165 119.418 119.600 -0.028 0.000 2.175 58 M HA -0.142 4.338 4.480 0.000 0.000 0.264 58 M C 2.393 178.677 176.300 -0.026 0.000 1.063 58 M CA 1.168 56.452 55.300 -0.027 0.000 1.119 58 M CB -0.208 32.372 32.600 -0.032 0.000 1.377 58 M HN 0.117 nan 8.290 nan 0.000 0.415 59 V N -0.408 119.489 119.914 -0.030 0.000 2.237 59 V HA -0.267 3.853 4.120 0.000 0.000 0.245 59 V C 2.274 178.359 176.094 -0.015 0.000 1.046 59 V CA 2.420 64.707 62.300 -0.023 0.000 1.007 59 V CB -0.299 31.509 31.823 -0.026 0.000 0.638 59 V HN 0.435 nan 8.190 nan 0.000 0.445 60 S N -0.475 115.215 115.700 -0.016 0.000 2.359 60 S HA -0.322 4.148 4.470 0.000 0.000 0.223 60 S C 1.842 176.437 174.600 -0.008 0.000 1.039 60 S CA 2.255 60.448 58.200 -0.011 0.000 1.042 60 S CB -0.424 62.767 63.200 -0.014 0.000 0.915 60 S HN 0.751 nan 8.310 nan 0.000 0.439 61 Q N 0.354 120.147 119.800 -0.011 0.000 2.135 61 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 61 Q C 2.375 178.373 176.000 -0.004 0.000 0.981 61 Q CA 1.124 56.921 55.803 -0.011 0.000 0.856 61 Q CB -0.170 28.560 28.738 -0.014 0.000 0.902 61 Q HN 0.379 nan 8.270 nan 0.000 0.425 62 R N 0.697 121.195 120.500 -0.004 0.000 2.103 62 R HA -0.164 4.176 4.340 0.000 0.000 0.242 62 R C 2.181 178.494 176.300 0.023 0.000 1.142 62 R CA 1.606 57.708 56.100 0.003 0.000 0.960 62 R CB 0.068 30.365 30.300 -0.004 0.000 0.858 62 R HN 0.176 nan 8.270 nan 0.000 0.439 63 R N 0.125 120.638 120.500 0.022 0.000 2.066 63 R HA -0.098 4.242 4.340 0.000 0.000 0.232 63 R C 2.299 178.623 176.300 0.041 0.000 1.131 63 R CA 1.687 57.809 56.100 0.037 0.000 0.955 63 R CB -0.188 30.127 30.300 0.025 0.000 0.851 63 R HN 0.200 nan 8.270 nan 0.000 0.432 64 K N 0.821 121.234 120.400 0.022 0.000 2.044 64 K HA -0.156 4.164 4.320 0.000 0.000 0.210 64 K C 2.187 178.809 176.600 0.037 0.000 1.049 64 K CA 1.398 57.695 56.287 0.016 0.000 0.927 64 K CB -0.313 32.181 32.500 -0.011 0.000 0.713 64 K HN 0.116 nan 8.250 nan 0.000 0.443 65 L N 0.898 122.145 121.223 0.040 0.000 1.989 65 L HA -0.222 4.118 4.340 0.000 0.000 0.211 65 L C 2.467 179.423 176.870 0.142 0.000 1.071 65 L CA 1.267 56.153 54.840 0.077 0.000 0.749 65 L CB -0.527 41.566 42.059 0.056 0.000 0.890 65 L HN 0.180 nan 8.230 nan 0.000 0.431 66 L N -0.472 120.828 121.223 0.128 0.000 2.079 66 L HA -0.258 4.082 4.340 0.000 0.000 0.210 66 L C 2.299 179.241 176.870 0.120 0.000 1.081 66 L CA 1.059 56.016 54.840 0.196 0.000 0.752 66 L CB -0.613 41.597 42.059 0.251 0.000 0.896 66 L HN 0.347 nan 8.230 nan 0.000 0.433 67 D N -0.884 119.555 120.400 0.066 0.000 2.117 67 D HA -0.251 4.389 4.640 0.000 0.000 0.197 67 D C 1.892 178.188 176.300 -0.007 0.000 0.987 67 D CA 1.379 55.373 54.000 -0.010 0.000 0.829 67 D CB -0.171 40.642 40.800 0.021 0.000 0.961 67 D HN 0.366 nan 8.370 nan 0.000 0.460 68 Y N 0.975 121.235 120.300 -0.067 0.000 2.352 68 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 68 Y C 2.057 177.919 175.900 -0.063 0.000 1.136 68 Y CA 0.658 58.723 58.100 -0.058 0.000 1.227 68 Y CB -0.088 38.353 38.460 -0.032 0.000 0.991 68 Y HN -0.111 nan 8.280 nan 0.000 0.545 69 L N 1.427 122.647 121.223 -0.005 0.000 2.109 69 L HA -0.126 4.214 4.340 0.000 0.000 0.207 69 L C 2.362 179.150 176.870 -0.137 0.000 1.086 69 L CA 2.037 56.852 54.840 -0.043 0.000 0.760 69 L CB -0.739 41.400 42.059 0.134 0.000 0.910 69 L HN 0.350 nan 8.230 nan 0.000 0.437 70 K N -1.265 118.927 120.400 -0.346 0.000 2.288 70 K HA -0.098 4.222 4.320 0.000 0.000 0.201 70 K C 1.714 178.148 176.600 -0.277 0.000 1.048 70 K CA 1.046 57.074 56.287 -0.432 0.000 0.956 70 K CB -0.300 31.652 32.500 -0.913 0.000 0.746 70 K HN 0.240 nan 8.250 nan 0.000 0.461 71 R N 1.120 121.456 120.500 -0.273 0.000 2.317 71 R HA 0.079 4.419 4.340 0.000 0.000 0.208 71 R C 1.248 177.397 176.300 -0.250 0.000 0.914 71 R CA 0.458 56.425 56.100 -0.223 0.000 1.060 71 R CB 0.233 30.428 30.300 -0.174 0.000 1.015 71 R HN 0.407 nan 8.270 nan 0.000 0.498 72 K N -1.144 119.078 120.400 -0.296 0.000 2.436 72 K HA 0.161 4.481 4.320 0.000 0.000 0.198 72 K C -0.293 176.218 176.600 -0.148 0.000 1.174 72 K CA -0.060 56.077 56.287 -0.249 0.000 0.951 72 K CB 0.815 33.112 32.500 -0.339 0.000 1.040 72 K HN -0.170 nan 8.250 nan 0.000 0.536 73 D N 0.413 120.740 120.400 -0.121 0.000 2.484 73 D HA 0.105 4.745 4.640 0.000 0.000 0.206 73 D C 0.651 176.945 176.300 -0.011 0.000 1.322 73 D CA -0.405 53.561 54.000 -0.056 0.000 0.913 73 D CB 1.953 42.736 40.800 -0.027 0.000 1.559 73 D HN -0.152 nan 8.370 nan 0.000 0.565 74 V N 3.080 122.989 119.914 -0.007 0.000 2.231 74 V HA -0.240 3.880 4.120 0.000 0.000 0.248 74 V C 2.614 178.800 176.094 0.154 0.000 1.054 74 V CA 2.479 64.818 62.300 0.064 0.000 1.015 74 V CB -1.000 30.845 31.823 0.037 0.000 0.638 74 V HN 0.713 nan 8.190 nan 0.000 0.444 75 A N 0.187 123.052 122.820 0.074 0.000 1.948 75 A HA -0.311 4.009 4.320 0.000 0.000 0.220 75 A C 2.427 180.039 177.584 0.047 0.000 1.177 75 A CA 2.388 54.458 52.037 0.054 0.000 0.636 75 A CB -0.664 18.352 19.000 0.027 0.000 0.815 75 A HN 0.562 nan 8.150 nan 0.000 0.449 76 R N -1.795 118.736 120.500 0.052 0.000 2.096 76 R HA -0.196 4.144 4.340 0.000 0.000 0.235 76 R C 2.091 178.420 176.300 0.048 0.000 1.127 76 R CA 1.964 58.086 56.100 0.036 0.000 0.968 76 R CB -0.545 29.770 30.300 0.025 0.000 0.861 76 R HN 0.668 nan 8.270 nan 0.000 0.440 77 Y N 1.055 121.328 120.300 -0.045 0.000 2.109 77 Y HA -0.135 4.415 4.550 0.000 0.000 0.285 77 Y C 2.094 177.972 175.900 -0.037 0.000 1.131 77 Y CA 2.267 60.341 58.100 -0.043 0.000 1.121 77 Y CB -0.649 37.786 38.460 -0.042 0.000 0.987 77 Y HN 0.006 nan 8.280 nan 0.000 0.495 78 T N 0.952 115.384 114.554 -0.204 0.000 2.737 78 T HA -0.257 4.093 4.350 0.000 0.000 0.269 78 T C 1.778 176.374 174.700 -0.172 0.000 1.040 78 T CA 1.819 63.776 62.100 -0.239 0.000 1.142 78 T CB -0.398 68.441 68.868 -0.049 0.000 0.861 78 T HN 0.239 nan 8.240 nan 0.000 0.456 79 R N 0.998 121.440 120.500 -0.096 0.000 2.070 79 R HA 0.004 4.344 4.340 0.000 0.000 0.233 79 R C 2.120 178.358 176.300 -0.104 0.000 1.137 79 R CA 1.325 57.382 56.100 -0.071 0.000 0.945 79 R CB -1.116 29.166 30.300 -0.030 0.000 0.845 79 R HN 0.257 nan 8.270 nan 0.000 0.430 80 L N 0.512 121.651 121.223 -0.139 0.000 2.013 80 L HA -0.204 4.136 4.340 0.000 0.000 0.212 80 L C 2.260 179.030 176.870 -0.167 0.000 1.073 80 L CA 1.596 56.338 54.840 -0.164 0.000 0.753 80 L CB -0.646 41.310 42.059 -0.170 0.000 0.890 80 L HN 0.250 nan 8.230 nan 0.000 0.432 81 I N -0.054 120.372 120.570 -0.239 0.000 2.076 81 I HA -0.311 3.859 4.170 0.000 0.000 0.237 81 I C 2.584 178.615 176.117 -0.144 0.000 1.059 81 I CA 1.948 63.108 61.300 -0.233 0.000 1.317 81 I CB -1.412 36.374 38.000 -0.357 0.000 1.037 81 I HN 0.536 nan 8.210 nan 0.000 0.398 82 E N 1.487 121.611 120.200 -0.126 0.000 2.147 82 E HA -0.309 4.042 4.350 0.000 0.000 0.199 82 E C 2.268 178.839 176.600 -0.048 0.000 1.005 82 E CA 1.719 58.074 56.400 -0.075 0.000 0.810 82 E CB -0.533 29.132 29.700 -0.059 0.000 0.736 82 E HN 0.445 nan 8.360 nan 0.000 0.460 83 R N -0.000 120.470 120.500 -0.050 0.000 2.275 83 R HA 0.151 4.491 4.340 0.000 0.000 0.199 83 R C 1.234 177.528 176.300 -0.010 0.000 0.989 83 R CA 0.379 56.468 56.100 -0.018 0.000 1.016 83 R CB 0.247 30.544 30.300 -0.004 0.000 0.918 83 R HN 0.277 nan 8.270 nan 0.000 0.473 84 L N -1.843 119.358 121.223 -0.037 0.000 3.520 84 L HA 0.318 4.658 4.340 0.000 0.000 0.323 84 L C 0.623 177.473 176.870 -0.033 0.000 1.246 84 L CA 0.187 55.010 54.840 -0.028 0.000 1.085 84 L CB 1.633 43.663 42.059 -0.048 0.000 1.477 84 L HN 0.282 nan 8.230 nan 0.000 0.624 85 G N 1.116 109.892 108.800 -0.039 0.000 2.148 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 85 G C 0.275 175.153 174.900 -0.036 0.000 0.981 85 G CA 0.009 45.090 45.100 -0.032 0.000 0.670 85 G HN 0.222 nan 8.290 nan 0.000 0.528 86 L N -0.711 120.480 121.223 -0.053 0.000 2.490 86 L HA 0.456 4.796 4.340 0.000 0.000 0.274 86 L C 1.209 178.050 176.870 -0.047 0.000 1.201 86 L CA -0.105 54.703 54.840 -0.053 0.000 0.869 86 L CB 0.493 42.511 42.059 -0.069 0.000 1.123 86 L HN 0.374 nan 8.230 nan 0.000 0.484 87 R N 1.906 122.389 120.500 -0.029 0.000 2.080 87 R HA -0.158 4.182 4.340 0.000 0.000 0.362 87 R C -1.129 175.162 176.300 -0.015 0.000 1.156 87 R CA 0.481 56.571 56.100 -0.016 0.000 0.964 87 R CB -0.474 29.821 30.300 -0.009 0.000 2.865 87 R HN 0.722 nan 8.270 nan 0.000 0.490 88 R N 0.000 120.495 120.500 -0.009 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 88 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535