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 2fd3_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGHCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 2 D N 2.323 122.711 120.400 -0.021 0.000 2.259 2 D HA 0.019 4.662 4.640 0.004 0.000 0.216 2 D C 1.250 177.544 176.300 -0.009 0.000 0.961 2 D CA 0.603 54.596 54.000 -0.013 0.000 0.878 2 D CB -0.253 40.539 40.800 -0.012 0.000 1.009 2 D HN 0.526 nan 8.370 nan 0.000 0.490 3 K N 0.109 120.503 120.400 -0.010 0.000 2.525 3 K HA 0.177 4.500 4.320 0.004 0.000 0.192 3 K C 0.397 176.992 176.600 -0.008 0.000 1.029 3 K CA 0.197 56.480 56.287 -0.006 0.000 1.029 3 K CB 0.292 32.792 32.500 -0.001 0.000 0.814 3 K HN 0.246 nan 8.250 nan 0.000 0.503 4 I N 2.483 123.046 120.570 -0.013 0.000 2.304 4 I HA 0.137 4.309 4.170 0.004 0.000 0.291 4 I C 0.213 176.332 176.117 0.003 0.000 1.018 4 I CA -0.703 60.587 61.300 -0.018 0.000 1.260 4 I CB 0.824 38.800 38.000 -0.040 0.000 1.390 4 I HN -0.061 nan 8.210 nan 0.000 0.475 5 I N 5.712 126.278 120.570 -0.006 0.000 2.683 5 I HA -0.089 4.083 4.170 0.004 0.000 0.286 5 I C 0.423 176.564 176.117 0.040 0.000 1.175 5 I CA 0.295 61.599 61.300 0.007 0.000 1.429 5 I CB -0.011 37.966 38.000 -0.039 0.000 1.371 5 I HN 0.563 nan 8.210 nan 0.000 0.569 6 H N 6.720 125.786 119.070 -0.006 0.000 2.517 6 H HA 0.583 5.142 4.556 0.005 0.000 0.317 6 H C -0.966 174.378 175.328 0.026 0.000 1.080 6 H CA -0.375 55.687 56.048 0.024 0.000 1.301 6 H CB 0.818 30.600 29.762 0.034 0.000 1.425 6 H HN 0.429 nan 8.280 nan 0.000 0.471 7 L N 4.276 125.268 121.223 -0.384 0.000 2.334 7 L HA 0.530 4.873 4.340 0.004 0.000 0.272 7 L C 0.145 176.912 176.870 -0.171 0.000 1.020 7 L CA -0.738 54.001 54.840 -0.169 0.000 0.812 7 L CB 2.054 44.078 42.059 -0.058 0.000 1.264 7 L HN 0.792 nan 8.230 nan 0.000 0.439 8 T N -4.248 110.309 114.554 0.005 0.000 2.887 8 T HA 0.287 4.639 4.350 0.004 0.000 0.292 8 T C 0.240 174.992 174.700 0.087 0.000 1.087 8 T CA -0.783 61.337 62.100 0.033 0.000 1.009 8 T CB 1.767 70.673 68.868 0.064 0.000 1.203 8 T HN 0.423 nan 8.240 nan 0.000 0.518 9 D N 0.532 120.963 120.400 0.052 0.000 2.149 9 D HA -0.096 4.547 4.640 0.004 0.000 0.198 9 D C 1.357 177.714 176.300 0.096 0.000 0.990 9 D CA 1.356 55.387 54.000 0.051 0.000 0.839 9 D CB -0.117 40.693 40.800 0.016 0.000 0.948 9 D HN 0.566 nan 8.370 nan 0.000 0.460 10 D N -0.308 120.139 120.400 0.079 0.000 2.123 10 D HA -0.087 4.555 4.640 0.004 0.000 0.200 10 D C 2.161 178.513 176.300 0.088 0.000 0.976 10 D CA 1.255 55.300 54.000 0.075 0.000 0.831 10 D CB -0.301 40.531 40.800 0.053 0.000 0.974 10 D HN 0.195 nan 8.370 nan 0.000 0.469 11 S N -0.423 115.330 115.700 0.088 0.000 2.481 11 S HA -0.101 4.371 4.470 0.004 0.000 0.231 11 S C 1.963 176.600 174.600 0.061 0.000 0.996 11 S CA -0.031 58.206 58.200 0.061 0.000 0.942 11 S CB -0.665 62.561 63.200 0.043 0.000 0.768 11 S HN 0.175 nan 8.310 nan 0.000 0.520 12 F N 3.280 123.211 119.950 -0.032 0.000 2.120 12 F HA -0.174 4.353 4.527 0.001 0.000 0.300 12 F C 2.297 178.059 175.800 -0.064 0.000 1.095 12 F CA 2.117 60.083 58.000 -0.056 0.000 1.249 12 F CB -0.397 38.592 39.000 -0.018 0.000 0.995 12 F HN 0.301 nan 8.300 nan 0.000 0.480 13 D N -1.043 119.436 120.400 0.131 0.000 2.144 13 D HA -0.150 4.492 4.640 0.004 0.000 0.200 13 D C 1.911 178.174 176.300 -0.062 0.000 0.978 13 D CA 1.809 55.838 54.000 0.049 0.000 0.833 13 D CB 0.023 40.878 40.800 0.091 0.000 0.961 13 D HN 0.306 nan 8.370 nan 0.000 0.470 14 T N 0.662 115.183 114.554 -0.056 0.000 2.735 14 T HA -0.094 4.258 4.350 0.004 0.000 0.256 14 T C 1.241 175.860 174.700 -0.135 0.000 1.042 14 T CA 1.156 63.213 62.100 -0.071 0.000 1.147 14 T CB -0.237 68.611 68.868 -0.035 0.000 0.865 14 T HN 0.120 nan 8.240 nan 0.000 0.421 15 D N 0.532 120.827 120.400 -0.174 0.000 2.310 15 D HA 0.011 4.654 4.640 0.004 0.000 0.212 15 D C 1.788 177.874 176.300 -0.355 0.000 0.965 15 D CA 0.546 54.417 54.000 -0.216 0.000 0.879 15 D CB 0.105 40.796 40.800 -0.182 0.000 0.921 15 D HN 0.278 nan 8.370 nan 0.000 0.510 16 V N -0.332 119.254 119.914 -0.547 0.000 3.029 16 V HA 0.069 4.191 4.120 0.004 0.000 0.230 16 V C 2.168 177.936 176.094 -0.543 0.000 1.254 16 V CA 0.070 61.908 62.300 -0.769 0.000 1.276 16 V CB 0.231 31.074 31.823 -1.634 0.000 1.080 16 V HN 0.037 nan 8.190 nan 0.000 0.495 17 L N 1.251 122.231 121.223 -0.405 0.000 2.418 17 L HA 0.079 4.421 4.340 0.004 0.000 0.218 17 L C 1.954 178.781 176.870 -0.072 0.000 1.125 17 L CA 1.037 55.776 54.840 -0.167 0.000 0.835 17 L CB -0.240 41.806 42.059 -0.021 0.000 0.953 17 L HN 0.449 nan 8.230 nan 0.000 0.454 18 K N 0.006 120.354 120.400 -0.087 0.000 2.414 18 K HA 0.353 4.676 4.320 0.004 0.000 0.204 18 K C 0.338 176.904 176.600 -0.057 0.000 1.026 18 K CA -0.196 56.062 56.287 -0.047 0.000 1.108 18 K CB 0.643 33.126 32.500 -0.028 0.000 0.855 18 K HN -0.007 nan 8.250 nan 0.000 0.517 19 A N 2.066 124.830 122.820 -0.093 0.000 2.354 19 A HA 0.134 4.456 4.320 0.004 0.000 0.281 19 A C -0.726 176.834 177.584 -0.041 0.000 1.174 19 A CA -0.250 51.739 52.037 -0.080 0.000 0.828 19 A CB 0.244 19.168 19.000 -0.126 0.000 1.099 19 A HN 0.384 nan 8.150 nan 0.000 0.516 20 D N 2.014 122.401 120.400 -0.023 0.000 2.382 20 D HA 0.482 5.125 4.640 0.004 0.000 0.245 20 D C 0.970 177.270 176.300 0.000 0.000 1.120 20 D CA 1.754 55.751 54.000 -0.005 0.000 0.890 20 D CB 0.655 41.452 40.800 -0.004 0.000 1.201 20 D HN 1.275 nan 8.370 nan 0.000 0.433 21 G N 1.593 110.402 108.800 0.014 0.000 2.660 21 G HA2 0.230 4.192 3.960 0.004 0.000 0.215 21 G HA3 0.230 4.192 3.960 0.004 0.000 0.215 21 G C -0.568 174.354 174.900 0.037 0.000 1.345 21 G CA -0.287 44.827 45.100 0.022 0.000 0.877 21 G HN 0.998 nan 8.290 nan 0.000 0.549 22 A N -0.057 122.789 122.820 0.044 0.000 2.260 22 A HA 0.677 4.999 4.320 0.004 0.000 0.308 22 A C 0.201 177.823 177.584 0.064 0.000 1.254 22 A CA -0.412 51.663 52.037 0.063 0.000 0.874 22 A CB 0.197 19.233 19.000 0.060 0.000 1.153 22 A HN 1.056 nan 8.150 nan 0.000 0.527 23 I N 3.474 124.100 120.570 0.094 0.000 2.378 23 I HA 0.252 4.425 4.170 0.004 0.000 0.291 23 I C -0.656 175.555 176.117 0.156 0.000 0.992 23 I CA -0.604 60.742 61.300 0.076 0.000 1.154 23 I CB 1.355 39.346 38.000 -0.015 0.000 1.315 23 I HN 0.534 nan 8.210 nan 0.000 0.448 24 L N 8.339 129.625 121.223 0.104 0.000 2.270 24 L HA 0.393 4.735 4.340 0.004 0.000 0.286 24 L C -0.400 176.530 176.870 0.100 0.000 1.059 24 L CA -0.198 54.718 54.840 0.127 0.000 0.839 24 L CB 1.001 43.108 42.059 0.080 0.000 1.221 24 L HN 0.308 nan 8.230 nan 0.000 0.431 25 V N 4.036 124.060 119.914 0.184 0.000 2.465 25 V HA 0.328 4.450 4.120 0.004 0.000 0.279 25 V C -0.334 175.805 176.094 0.075 0.000 1.045 25 V CA -0.596 61.765 62.300 0.101 0.000 0.938 25 V CB 1.535 33.483 31.823 0.208 0.000 0.986 25 V HN 0.729 nan 8.190 nan 0.000 0.467 26 D N 3.667 124.039 120.400 -0.045 0.000 2.381 26 D HA 0.418 5.060 4.640 0.004 0.000 0.235 26 D C -0.971 175.331 176.300 0.003 0.000 1.068 26 D CA -0.299 53.715 54.000 0.024 0.000 0.832 26 D CB 0.807 41.586 40.800 -0.034 0.000 1.101 26 D HN 0.268 nan 8.370 nan 0.000 0.515 27 F N 5.136 125.182 119.950 0.161 0.000 2.405 27 F HA 0.483 5.013 4.527 0.005 0.000 0.355 27 F C 0.006 175.913 175.800 0.178 0.000 1.121 27 F CA -0.542 57.548 58.000 0.150 0.000 1.112 27 F CB 0.746 39.788 39.000 0.070 0.000 1.126 27 F HN 0.318 nan 8.300 nan 0.000 0.481 28 W N 2.507 123.809 121.300 0.003 0.000 3.025 28 W HA 0.878 5.540 4.660 0.002 0.000 0.343 28 W C -2.013 174.372 176.519 -0.224 0.000 1.246 28 W CA -1.798 55.473 57.345 -0.124 0.000 1.178 28 W CB 1.165 30.554 29.460 -0.119 0.000 1.463 28 W HN 0.697 nan 8.180 nan 0.000 0.578 29 A N 0.525 123.013 122.820 -0.554 0.000 2.594 29 A HA 0.502 4.824 4.320 0.004 0.000 0.291 29 A C -0.036 177.194 177.584 -0.591 0.000 1.105 29 A CA -0.454 51.004 52.037 -0.965 0.000 0.694 29 A CB 1.893 20.188 19.000 -1.176 0.000 1.291 29 A HN 0.716 nan 8.150 nan 0.000 0.410 30 E N 0.400 120.333 120.200 -0.445 0.000 2.427 30 E HA -0.058 4.295 4.350 0.004 0.000 0.196 30 E C 0.960 177.569 176.600 0.015 0.000 1.028 30 E CA 1.399 57.780 56.400 -0.031 0.000 0.864 30 E CB 0.033 29.779 29.700 0.077 0.000 0.813 30 E HN 0.759 nan 8.360 nan 0.000 0.514 31 W N -0.945 120.388 121.300 0.055 0.000 3.256 31 W HA 0.218 4.880 4.660 0.003 0.000 0.269 31 W C 0.143 176.702 176.519 0.066 0.000 1.310 31 W CA -0.546 56.828 57.345 0.048 0.000 1.673 31 W CB -0.813 28.657 29.460 0.017 0.000 1.115 31 W HN 0.018 nan 8.180 nan 0.000 0.686 32 C N 3.553 122.773 119.300 -0.133 0.000 2.203 32 C HA 0.595 5.057 4.460 0.004 0.000 0.325 32 C C 2.095 177.131 174.990 0.076 0.000 1.156 32 C CA 0.367 59.346 59.018 -0.065 0.000 1.597 32 C CB -0.271 27.228 27.740 -0.402 0.000 2.148 32 C HN 0.461 nan 8.230 nan 0.000 0.472 33 G N 2.405 111.300 108.800 0.159 0.000 2.440 33 G HA2 -0.187 3.776 3.960 0.004 0.000 0.218 33 G HA3 -0.187 3.776 3.960 0.004 0.000 0.218 33 G C 1.467 176.481 174.900 0.189 0.000 1.154 33 G CA 0.782 45.985 45.100 0.171 0.000 0.767 33 G HN 0.942 nan 8.290 nan 0.000 0.552 34 H N -0.823 118.264 119.070 0.029 0.000 2.495 34 H HA -0.043 4.515 4.556 0.004 0.000 0.287 34 H C 2.577 177.902 175.328 -0.006 0.000 1.033 34 H CA 0.720 56.773 56.048 0.010 0.000 1.307 34 H CB 0.132 29.903 29.762 0.014 0.000 1.401 34 H HN 0.371 nan 8.280 nan 0.000 0.555 35 C N 0.741 120.111 119.300 0.118 0.000 2.425 35 C HA -0.086 4.376 4.460 0.004 0.000 0.277 35 C C 2.527 177.508 174.990 -0.016 0.000 1.280 35 C CA 0.806 59.863 59.018 0.065 0.000 1.744 35 C CB -0.492 27.328 27.740 0.133 0.000 1.989 35 C HN 0.525 nan 8.230 nan 0.000 0.491 36 K N 0.256 120.659 120.400 0.005 0.000 2.155 36 K HA -0.062 4.260 4.320 0.004 0.000 0.203 36 K C 2.105 178.663 176.600 -0.070 0.000 1.052 36 K CA 0.948 57.208 56.287 -0.046 0.000 0.948 36 K CB -0.260 32.243 32.500 0.006 0.000 0.728 36 K HN 0.514 nan 8.250 nan 0.000 0.448 37 M N 1.366 120.926 119.600 -0.066 0.000 2.159 37 M HA -0.114 4.369 4.480 0.004 0.000 0.263 37 M C 1.957 178.190 176.300 -0.113 0.000 1.063 37 M CA 1.650 56.883 55.300 -0.112 0.000 1.110 37 M CB -0.040 32.433 32.600 -0.212 0.000 1.374 37 M HN 0.191 nan 8.290 nan 0.000 0.411 38 I N -2.570 117.938 120.570 -0.104 0.000 3.578 38 I HA 0.194 4.367 4.170 0.004 0.000 0.295 38 I C 2.062 178.106 176.117 -0.121 0.000 1.280 38 I CA 0.674 61.913 61.300 -0.102 0.000 1.347 38 I CB -0.589 37.362 38.000 -0.082 0.000 1.051 38 I HN 0.119 nan 8.210 nan 0.000 0.460 39 A N 3.127 125.858 122.820 -0.148 0.000 1.858 39 A HA -0.019 4.303 4.320 0.004 0.000 0.216 39 A C 0.437 177.934 177.584 -0.145 0.000 1.190 39 A CA 1.793 53.714 52.037 -0.194 0.000 0.617 39 A CB -2.059 16.790 19.000 -0.251 0.000 0.827 39 A HN 0.445 nan 8.150 nan 0.000 0.443 40 P HA -0.118 nan 4.420 nan 0.000 0.218 40 P C 1.508 178.763 177.300 -0.074 0.000 1.149 40 P CA 0.991 64.040 63.100 -0.085 0.000 0.817 40 P CB -0.188 31.471 31.700 -0.069 0.000 0.785 41 I N -0.474 120.049 120.570 -0.078 0.000 2.179 41 I HA -0.222 3.951 4.170 0.004 0.000 0.242 41 I C 2.667 178.741 176.117 -0.071 0.000 1.088 41 I CA 1.281 62.541 61.300 -0.067 0.000 1.357 41 I CB -0.710 37.248 38.000 -0.071 0.000 1.051 41 I HN -0.156 nan 8.210 nan 0.000 0.409 42 L N 0.213 121.381 121.223 -0.091 0.000 2.131 42 L HA -0.240 4.103 4.340 0.004 0.000 0.210 42 L C 2.176 178.999 176.870 -0.077 0.000 1.092 42 L CA 1.135 55.919 54.840 -0.093 0.000 0.759 42 L CB -0.753 41.233 42.059 -0.121 0.000 0.903 42 L HN 0.301 nan 8.230 nan 0.000 0.435 43 D N 0.252 120.604 120.400 -0.079 0.000 2.106 43 D HA -0.210 4.432 4.640 0.004 0.000 0.191 43 D C 2.078 178.359 176.300 -0.032 0.000 0.997 43 D CA 1.391 55.356 54.000 -0.059 0.000 0.834 43 D CB -0.062 40.701 40.800 -0.061 0.000 0.956 43 D HN 0.403 nan 8.370 nan 0.000 0.448 44 E N 0.187 120.370 120.200 -0.028 0.000 2.051 44 E HA -0.125 4.227 4.350 0.004 0.000 0.192 44 E C 2.352 178.965 176.600 0.021 0.000 0.991 44 E CA 0.369 56.767 56.400 -0.003 0.000 0.799 44 E CB 0.025 29.722 29.700 -0.005 0.000 0.748 44 E HN 0.211 nan 8.360 nan 0.000 0.449 45 I N 1.372 121.942 120.570 -0.000 0.000 2.145 45 I HA -0.331 3.842 4.170 0.004 0.000 0.244 45 I C 2.562 178.711 176.117 0.053 0.000 1.075 45 I CA 1.501 62.800 61.300 -0.002 0.000 1.332 45 I CB -1.335 36.599 38.000 -0.110 0.000 1.033 45 I HN 0.086 nan 8.210 nan 0.000 0.410 46 A N 0.585 123.415 122.820 0.017 0.000 1.908 46 A HA -0.246 4.077 4.320 0.004 0.000 0.218 46 A C 1.968 179.583 177.584 0.051 0.000 1.181 46 A CA 2.233 54.287 52.037 0.029 0.000 0.627 46 A CB -0.656 18.341 19.000 -0.004 0.000 0.818 46 A HN 0.390 nan 8.150 nan 0.000 0.445 47 D N -0.511 119.915 120.400 0.043 0.000 2.144 47 D HA -0.077 4.565 4.640 0.004 0.000 0.200 47 D C 2.029 178.363 176.300 0.056 0.000 0.978 47 D CA 1.484 55.507 54.000 0.037 0.000 0.833 47 D CB -0.246 40.567 40.800 0.022 0.000 0.961 47 D HN 0.693 nan 8.370 nan 0.000 0.470 48 E N -0.710 119.551 120.200 0.101 0.000 2.060 48 E HA -0.077 4.276 4.350 0.004 0.000 0.189 48 E C 0.942 177.594 176.600 0.087 0.000 0.974 48 E CA 0.470 56.933 56.400 0.105 0.000 0.808 48 E CB -0.075 29.738 29.700 0.187 0.000 0.768 48 E HN 0.291 nan 8.360 nan 0.000 0.453 49 Y N 1.992 122.291 120.300 -0.001 0.000 2.496 49 Y HA 0.043 4.595 4.550 0.003 0.000 0.313 49 Y C 0.363 176.262 175.900 -0.002 0.000 1.184 49 Y CA -0.146 57.954 58.100 0.001 0.000 1.275 49 Y CB -0.427 38.038 38.460 0.008 0.000 1.103 49 Y HN 0.054 nan 8.280 nan 0.000 0.513 50 Q N -0.529 119.328 119.800 0.095 0.000 2.297 50 Q HA 0.400 4.742 4.340 0.004 0.000 0.267 50 Q C 1.106 177.120 176.000 0.024 0.000 1.006 50 Q CA 0.645 56.480 55.803 0.053 0.000 0.896 50 Q CB 0.938 29.695 28.738 0.032 0.000 1.186 50 Q HN 0.473 nan 8.270 nan 0.000 0.392 51 G N 3.452 112.267 108.800 0.025 0.000 2.234 51 G HA2 -0.304 3.658 3.960 0.004 0.000 0.235 51 G HA3 -0.304 3.658 3.960 0.004 0.000 0.235 51 G C 0.602 175.511 174.900 0.015 0.000 0.997 51 G CA 0.365 45.471 45.100 0.011 0.000 0.623 51 G HN 0.622 nan 8.290 nan 0.000 0.514 52 K N -1.204 119.216 120.400 0.034 0.000 2.450 52 K HA 0.620 4.943 4.320 0.004 0.000 0.206 52 K C -0.154 176.507 176.600 0.101 0.000 1.148 52 K CA 0.192 56.507 56.287 0.047 0.000 1.014 52 K CB 1.397 33.903 32.500 0.010 0.000 0.966 52 K HN 0.404 nan 8.250 nan 0.000 0.566 53 L N 0.408 121.701 121.223 0.118 0.000 2.588 53 L HA 0.313 4.655 4.340 0.004 0.000 0.263 53 L C -1.751 175.163 176.870 0.073 0.000 0.935 53 L CA -0.106 54.802 54.840 0.114 0.000 0.891 53 L CB 2.439 44.602 42.059 0.172 0.000 1.318 53 L HN -0.180 nan 8.230 nan 0.000 0.409 54 T N 4.060 118.639 114.554 0.041 0.000 2.767 54 T HA 0.646 4.998 4.350 0.004 0.000 0.284 54 T C -0.498 174.206 174.700 0.007 0.000 0.973 54 T CA -0.273 61.837 62.100 0.016 0.000 0.996 54 T CB 1.238 70.102 68.868 -0.006 0.000 0.927 54 T HN 0.370 nan 8.240 nan 0.000 0.456 55 V N 2.773 122.685 119.914 -0.004 0.000 2.539 55 V HA 0.873 4.996 4.120 0.004 0.000 0.292 55 V C 0.204 176.276 176.094 -0.037 0.000 1.045 55 V CA -0.675 61.614 62.300 -0.018 0.000 0.945 55 V CB 1.379 33.185 31.823 -0.029 0.000 0.993 55 V HN 1.069 nan 8.190 nan 0.000 0.464 56 A N 4.298 127.089 122.820 -0.048 0.000 2.572 56 A HA 0.833 5.155 4.320 0.004 0.000 0.295 56 A C -0.936 176.600 177.584 -0.079 0.000 1.072 56 A CA -0.848 51.148 52.037 -0.068 0.000 0.691 56 A CB 1.828 20.768 19.000 -0.100 0.000 1.291 56 A HN 0.710 nan 8.150 nan 0.000 0.404 57 K N 0.808 121.165 120.400 -0.071 0.000 2.426 57 K HA 0.582 4.905 4.320 0.004 0.000 0.254 57 K C -1.848 174.752 176.600 -0.000 0.000 0.936 57 K CA -0.408 55.868 56.287 -0.018 0.000 0.801 57 K CB 2.278 34.768 32.500 -0.016 0.000 1.139 57 K HN 0.577 nan 8.250 nan 0.000 0.424 58 L N 3.452 124.673 121.223 -0.004 0.000 2.343 58 L HA 0.348 4.690 4.340 0.004 0.000 0.278 58 L C -0.706 176.069 176.870 -0.158 0.000 0.996 58 L CA -0.618 54.148 54.840 -0.124 0.000 0.831 58 L CB 1.154 43.031 42.059 -0.304 0.000 1.232 58 L HN 0.538 nan 8.230 nan 0.000 0.413 59 N N 4.910 123.420 118.700 -0.317 0.000 2.420 59 N HA 0.079 4.822 4.740 0.004 0.000 0.262 59 N C 1.077 176.377 175.510 -0.351 0.000 1.144 59 N CA -0.065 52.562 53.050 -0.704 0.000 0.952 59 N CB 1.044 39.113 38.487 -0.697 0.000 1.081 59 N HN 0.802 nan 8.380 nan 0.000 0.480 60 I N 0.626 121.021 120.570 -0.291 0.000 2.546 60 I HA -0.054 4.119 4.170 0.004 0.000 0.255 60 I C 0.920 177.013 176.117 -0.040 0.000 1.163 60 I CA 0.821 62.080 61.300 -0.070 0.000 1.457 60 I CB 0.023 38.044 38.000 0.035 0.000 1.092 60 I HN 0.205 nan 8.210 nan 0.000 0.434 61 D N 1.427 121.782 120.400 -0.076 0.000 2.117 61 D HA -0.165 4.477 4.640 0.004 0.000 0.198 61 D C 2.201 178.488 176.300 -0.021 0.000 0.982 61 D CA 1.478 55.483 54.000 0.008 0.000 0.828 61 D CB -0.204 40.618 40.800 0.037 0.000 0.967 61 D HN 0.597 nan 8.370 nan 0.000 0.464 62 Q N -0.247 119.511 119.800 -0.071 0.000 2.398 62 Q HA 0.092 4.435 4.340 0.004 0.000 0.204 62 Q C -0.023 175.960 176.000 -0.029 0.000 0.932 62 Q CA 0.376 56.155 55.803 -0.041 0.000 0.916 62 Q CB 0.543 29.255 28.738 -0.044 0.000 1.024 62 Q HN 0.169 nan 8.270 nan 0.000 0.504 63 N N 0.999 119.672 118.700 -0.045 0.000 2.790 63 N HA 0.138 4.880 4.740 0.004 0.000 0.256 63 N C -2.349 173.155 175.510 -0.010 0.000 1.409 63 N CA -0.884 52.150 53.050 -0.026 0.000 0.799 63 N CB 1.463 39.925 38.487 -0.042 0.000 1.170 63 N HN 0.071 nan 8.380 nan 0.000 0.507 64 P HA 0.002 nan 4.420 nan 0.000 0.229 64 P C 1.344 178.647 177.300 0.005 0.000 1.160 64 P CA 0.685 63.791 63.100 0.010 0.000 0.777 64 P CB 0.376 32.081 31.700 0.009 0.000 0.814 65 G N -0.525 108.272 108.800 -0.006 0.000 2.511 65 G HA2 -0.109 3.853 3.960 0.004 0.000 0.217 65 G HA3 -0.109 3.853 3.960 0.004 0.000 0.217 65 G C 1.388 176.267 174.900 -0.035 0.000 1.133 65 G CA 0.816 45.905 45.100 -0.018 0.000 0.792 65 G HN 0.191 nan 8.290 nan 0.000 0.539 66 T N 0.984 115.514 114.554 -0.041 0.000 2.939 66 T HA 0.236 4.588 4.350 0.004 0.000 0.254 66 T C 2.855 177.588 174.700 0.055 0.000 1.041 66 T CA 0.951 63.002 62.100 -0.082 0.000 1.142 66 T CB -0.171 68.474 68.868 -0.373 0.000 0.874 66 T HN 0.290 nan 8.240 nan 0.000 0.452 67 A N 2.378 125.244 122.820 0.077 0.000 1.892 67 A HA -0.044 4.278 4.320 0.004 0.000 0.218 67 A C -0.008 177.541 177.584 -0.060 0.000 1.188 67 A CA 1.473 53.460 52.037 -0.082 0.000 0.631 67 A CB -1.683 17.248 19.000 -0.116 0.000 0.822 67 A HN 0.358 nan 8.150 nan 0.000 0.447 68 P HA -0.147 nan 4.420 nan 0.000 0.219 68 P C 0.948 178.189 177.300 -0.098 0.000 1.146 68 P CA 1.352 64.417 63.100 -0.058 0.000 0.808 68 P CB -0.086 31.586 31.700 -0.047 0.000 0.779 69 K N -2.043 118.269 120.400 -0.148 0.000 2.439 69 K HA -0.066 4.257 4.320 0.004 0.000 0.197 69 K C 0.508 176.756 176.600 -0.588 0.000 1.041 69 K CA 0.965 57.044 56.287 -0.348 0.000 0.970 69 K CB -0.170 32.075 32.500 -0.426 0.000 0.773 69 K HN 0.327 nan 8.250 nan 0.000 0.479 70 Y N -0.556 119.708 120.300 -0.059 0.000 2.682 70 Y HA 0.224 4.773 4.550 -0.001 0.000 0.251 70 Y C 0.962 176.806 175.900 -0.092 0.000 1.172 70 Y CA -0.349 57.716 58.100 -0.059 0.000 1.186 70 Y CB 1.092 39.517 38.460 -0.059 0.000 1.216 70 Y HN 0.082 nan 8.280 nan 0.000 0.540 71 G N 1.563 110.354 108.800 -0.014 0.000 2.283 71 G HA2 -0.331 3.631 3.960 0.004 0.000 0.280 71 G HA3 -0.331 3.631 3.960 0.004 0.000 0.280 71 G C 0.017 174.893 174.900 -0.041 0.000 1.029 71 G CA 0.099 45.183 45.100 -0.027 0.000 0.840 71 G HN 0.433 nan 8.290 nan 0.000 0.505 72 I N -0.236 120.288 120.570 -0.077 0.000 2.452 72 I HA 0.186 4.358 4.170 0.004 0.000 0.287 72 I C 1.762 177.834 176.117 -0.075 0.000 1.079 72 I CA -0.276 60.947 61.300 -0.129 0.000 1.387 72 I CB 0.768 38.582 38.000 -0.311 0.000 1.404 72 I HN 0.140 nan 8.210 nan 0.000 0.522 73 R N 4.092 124.563 120.500 -0.048 0.000 2.175 73 R HA 0.262 4.605 4.340 0.004 0.000 0.202 73 R C 0.711 177.016 176.300 0.008 0.000 1.018 73 R CA 0.071 56.160 56.100 -0.018 0.000 1.029 73 R CB 0.616 30.908 30.300 -0.014 0.000 0.959 73 R HN 0.791 nan 8.270 nan 0.000 0.480 74 G N 0.833 109.640 108.800 0.011 0.000 2.708 74 G HA2 0.559 4.521 3.960 0.004 0.000 0.289 74 G HA3 0.559 4.521 3.960 0.004 0.000 0.289 74 G C -1.173 173.759 174.900 0.053 0.000 1.416 74 G CA -0.739 44.394 45.100 0.054 0.000 0.829 74 G HN 0.117 nan 8.290 nan 0.000 0.480 75 I N -1.499 119.123 120.570 0.087 0.000 2.646 75 I HA 0.722 4.895 4.170 0.004 0.000 0.299 75 I C -2.595 173.551 176.117 0.049 0.000 1.036 75 I CA -2.811 58.525 61.300 0.060 0.000 1.074 75 I CB 2.600 40.612 38.000 0.019 0.000 1.258 75 I HN 0.198 nan 8.210 nan 0.000 0.430 76 P HA 0.307 nan 4.420 nan 0.000 0.287 76 P C -0.813 176.523 177.300 0.061 0.000 1.281 76 P CA -0.086 63.062 63.100 0.080 0.000 0.781 76 P CB 1.249 32.994 31.700 0.074 0.000 0.903 77 T N 4.086 118.700 114.554 0.101 0.000 2.779 77 T HA 0.472 4.825 4.350 0.004 0.000 0.280 77 T C 0.119 174.917 174.700 0.163 0.000 0.987 77 T CA -0.415 61.723 62.100 0.063 0.000 0.966 77 T CB 0.459 69.315 68.868 -0.020 0.000 0.933 77 T HN 0.177 nan 8.240 nan 0.000 0.442 78 L N 3.775 125.023 121.223 0.042 0.000 2.295 78 L HA 0.587 4.929 4.340 0.004 0.000 0.285 78 L C -0.721 176.195 176.870 0.076 0.000 1.035 78 L CA -0.892 53.980 54.840 0.052 0.000 0.806 78 L CB 0.958 42.934 42.059 -0.139 0.000 1.214 78 L HN 0.342 nan 8.230 nan 0.000 0.426 79 L N 4.034 125.379 121.223 0.203 0.000 2.333 79 L HA 0.491 4.833 4.340 0.004 0.000 0.280 79 L C -0.742 176.190 176.870 0.104 0.000 1.004 79 L CA -0.261 54.638 54.840 0.098 0.000 0.820 79 L CB 1.831 43.969 42.059 0.132 0.000 1.247 79 L HN 0.375 nan 8.230 nan 0.000 0.416 80 L N 4.304 125.540 121.223 0.021 0.000 2.280 80 L HA 0.575 4.917 4.340 0.004 0.000 0.287 80 L C -1.219 175.577 176.870 -0.123 0.000 1.023 80 L CA 0.195 55.079 54.840 0.072 0.000 0.819 80 L CB 0.436 42.584 42.059 0.148 0.000 1.212 80 L HN 0.273 nan 8.230 nan 0.000 0.420 81 F N 4.115 124.086 119.950 0.036 0.000 2.443 81 F HA 0.539 5.072 4.527 0.011 0.000 0.335 81 F C 0.284 176.087 175.800 0.005 0.000 1.104 81 F CA -0.544 57.465 58.000 0.016 0.000 1.013 81 F CB 1.506 40.499 39.000 -0.012 0.000 1.136 81 F HN 0.276 nan 8.300 nan 0.000 0.470 82 K N 2.550 123.051 120.400 0.168 0.000 2.450 82 K HA 0.289 4.612 4.320 0.004 0.000 0.257 82 K C -0.751 175.913 176.600 0.107 0.000 0.953 82 K CA -0.807 55.542 56.287 0.105 0.000 0.844 82 K CB 1.115 33.645 32.500 0.050 0.000 1.103 82 K HN 0.580 nan 8.250 nan 0.000 0.429 83 N N 2.160 120.909 118.700 0.082 0.000 2.714 83 N HA -0.213 4.529 4.740 0.004 0.000 0.253 83 N C 0.620 176.183 175.510 0.089 0.000 1.024 83 N CA 1.466 54.554 53.050 0.063 0.000 0.726 83 N CB -1.353 37.163 38.487 0.048 0.000 0.908 83 N HN 1.101 nan 8.380 nan 0.000 0.542 84 G N -1.552 107.313 108.800 0.108 0.000 2.234 84 G HA2 -0.362 3.600 3.960 0.004 0.000 0.260 84 G HA3 -0.362 3.600 3.960 0.004 0.000 0.260 84 G C -0.115 174.972 174.900 0.313 0.000 0.987 84 G CA 0.727 45.903 45.100 0.126 0.000 0.625 84 G HN 0.602 nan 8.290 nan 0.000 0.532 85 E N 0.129 120.512 120.200 0.305 0.000 2.207 85 E HA 0.516 4.869 4.350 0.004 0.000 0.270 85 E C 0.415 177.134 176.600 0.198 0.000 0.927 85 E CA -0.738 55.839 56.400 0.295 0.000 0.799 85 E CB 2.011 31.808 29.700 0.162 0.000 1.172 85 E HN 0.102 nan 8.360 nan 0.000 0.404 86 V N 3.074 122.996 119.914 0.014 0.000 2.557 86 V HA -0.038 4.085 4.120 0.004 0.000 0.301 86 V C 0.981 176.995 176.094 -0.133 0.000 1.026 86 V CA 0.999 63.106 62.300 -0.321 0.000 1.137 86 V CB 0.757 32.410 31.823 -0.284 0.000 0.917 86 V HN 0.854 nan 8.190 nan 0.000 0.484 87 A N 3.864 126.595 122.820 -0.149 0.000 1.993 87 A HA 0.782 5.105 4.320 0.004 0.000 0.207 87 A C 0.913 178.445 177.584 -0.086 0.000 1.224 87 A CA 0.832 52.819 52.037 -0.083 0.000 0.749 87 A CB 0.252 19.210 19.000 -0.069 0.000 0.884 87 A HN 1.344 nan 8.150 nan 0.000 0.467 88 A N -1.468 121.306 122.820 -0.077 0.000 2.601 88 A HA 0.640 4.963 4.320 0.004 0.000 0.291 88 A C -0.425 177.248 177.584 0.149 0.000 1.075 88 A CA 0.215 52.265 52.037 0.021 0.000 0.671 88 A CB 0.345 19.294 19.000 -0.085 0.000 1.277 88 A HN 0.972 nan 8.150 nan 0.000 0.417 89 T N -0.793 113.887 114.554 0.210 0.000 2.883 89 T HA 0.828 5.180 4.350 0.004 0.000 0.296 89 T C -1.121 173.620 174.700 0.068 0.000 1.117 89 T CA -0.785 61.390 62.100 0.126 0.000 1.006 89 T CB 2.090 70.963 68.868 0.007 0.000 1.191 89 T HN 0.719 nan 8.240 nan 0.000 0.508 90 K N 2.092 122.395 120.400 -0.162 0.000 2.601 90 K HA 0.469 4.792 4.320 0.004 0.000 0.249 90 K C -1.584 174.928 176.600 -0.146 0.000 0.966 90 K CA -0.576 55.564 56.287 -0.245 0.000 0.827 90 K CB 2.123 34.247 32.500 -0.627 0.000 1.178 90 K HN 0.659 nan 8.250 nan 0.000 0.437 91 V N 2.954 122.820 119.914 -0.079 0.000 2.406 91 V HA 0.679 4.801 4.120 0.004 0.000 0.272 91 V C 0.711 176.784 176.094 -0.034 0.000 1.043 91 V CA 0.366 62.639 62.300 -0.045 0.000 0.915 91 V CB 0.519 32.326 31.823 -0.027 0.000 0.988 91 V HN 1.004 nan 8.190 nan 0.000 0.466 92 G N 3.932 112.723 108.800 -0.016 0.000 2.603 92 G HA2 0.332 4.295 3.960 0.004 0.000 0.686 92 G HA3 0.332 4.295 3.960 0.004 0.000 0.686 92 G C -0.248 174.666 174.900 0.023 0.000 1.286 92 G CA -0.370 44.736 45.100 0.011 0.000 0.871 92 G HN 1.407 nan 8.290 nan 0.000 0.568 93 A N -0.208 122.675 122.820 0.105 0.000 2.366 93 A HA 0.915 5.237 4.320 0.004 0.000 0.249 93 A C 0.625 178.223 177.584 0.022 0.000 1.084 93 A CA 0.752 52.845 52.037 0.093 0.000 0.794 93 A CB 0.387 19.519 19.000 0.220 0.000 1.034 93 A HN 2.350 nan 8.150 nan 0.000 0.491 94 L N -0.759 120.449 121.223 -0.026 0.000 2.671 94 L HA 0.760 5.102 4.340 0.004 0.000 0.259 94 L C -0.185 176.657 176.870 -0.047 0.000 1.021 94 L CA -0.664 54.154 54.840 -0.036 0.000 0.871 94 L CB 1.566 43.591 42.059 -0.057 0.000 1.472 94 L HN 0.796 nan 8.230 nan 0.000 0.410 95 S N 0.137 115.816 115.700 -0.035 0.000 2.661 95 S HA 0.285 4.758 4.470 0.004 0.000 0.265 95 S C 0.762 175.344 174.600 -0.031 0.000 1.225 95 S CA -0.005 58.174 58.200 -0.035 0.000 0.986 95 S CB 1.471 64.657 63.200 -0.024 0.000 1.008 95 S HN 0.916 nan 8.310 nan 0.000 0.565 96 K N 0.271 120.655 120.400 -0.027 0.000 2.057 96 K HA -0.036 4.287 4.320 0.004 0.000 0.207 96 K C 2.112 178.710 176.600 -0.003 0.000 1.049 96 K CA 1.386 57.660 56.287 -0.021 0.000 0.931 96 K CB -1.158 31.334 32.500 -0.014 0.000 0.714 96 K HN 0.796 nan 8.250 nan 0.000 0.440 97 G N 0.425 109.229 108.800 0.006 0.000 2.408 97 G HA2 -0.250 3.712 3.960 0.004 0.000 0.217 97 G HA3 -0.250 3.712 3.960 0.004 0.000 0.217 97 G C 1.262 176.179 174.900 0.028 0.000 1.150 97 G CA 0.467 45.580 45.100 0.021 0.000 0.776 97 G HN 0.374 nan 8.290 nan 0.000 0.542 98 Q N -0.750 119.061 119.800 0.019 0.000 2.084 98 Q HA -0.027 4.315 4.340 0.004 0.000 0.202 98 Q C 2.470 178.502 176.000 0.053 0.000 0.978 98 Q CA 0.881 56.703 55.803 0.031 0.000 0.844 98 Q CB -0.230 28.515 28.738 0.010 0.000 0.898 98 Q HN 0.400 nan 8.270 nan 0.000 0.426 99 L N 1.293 122.528 121.223 0.019 0.000 2.056 99 L HA -0.159 4.184 4.340 0.004 0.000 0.207 99 L C 1.802 178.705 176.870 0.054 0.000 1.078 99 L CA 1.851 56.706 54.840 0.026 0.000 0.749 99 L CB -0.277 41.756 42.059 -0.044 0.000 0.901 99 L HN -0.011 nan 8.230 nan 0.000 0.433 100 K N -0.563 119.844 120.400 0.013 0.000 2.147 100 K HA -0.175 4.148 4.320 0.004 0.000 0.205 100 K C 1.938 178.577 176.600 0.066 0.000 1.049 100 K CA 1.651 57.947 56.287 0.016 0.000 0.936 100 K CB -0.112 32.431 32.500 0.071 0.000 0.722 100 K HN 0.468 nan 8.250 nan 0.000 0.446 101 E N 0.128 120.374 120.200 0.077 0.000 2.047 101 E HA -0.193 4.159 4.350 0.004 0.000 0.191 101 E C 1.821 178.472 176.600 0.086 0.000 0.987 101 E CA 1.057 57.502 56.400 0.075 0.000 0.799 101 E CB -0.179 29.564 29.700 0.072 0.000 0.752 101 E HN 0.246 nan 8.360 nan 0.000 0.449 102 F N 1.563 121.499 119.950 -0.023 0.000 2.126 102 F HA -0.215 4.314 4.527 0.003 0.000 0.299 102 F C 1.865 177.647 175.800 -0.031 0.000 1.096 102 F CA 1.387 59.370 58.000 -0.028 0.000 1.255 102 F CB -0.094 38.883 39.000 -0.038 0.000 0.997 102 F HN -0.087 nan 8.300 nan 0.000 0.479 103 L N -0.188 120.995 121.223 -0.067 0.000 2.109 103 L HA -0.150 4.192 4.340 0.004 0.000 0.207 103 L C 1.956 178.766 176.870 -0.099 0.000 1.086 103 L CA 1.190 55.933 54.840 -0.162 0.000 0.760 103 L CB -0.736 41.237 42.059 -0.143 0.000 0.910 103 L HN 0.025 nan 8.230 nan 0.000 0.437 104 D N 0.299 120.689 120.400 -0.017 0.000 2.224 104 D HA -0.099 4.544 4.640 0.004 0.000 0.205 104 D C 2.213 178.484 176.300 -0.048 0.000 0.965 104 D CA 1.191 55.198 54.000 0.012 0.000 0.852 104 D CB -0.021 40.810 40.800 0.052 0.000 0.947 104 D HN 0.256 nan 8.370 nan 0.000 0.494 105 A N 0.449 123.209 122.820 -0.100 0.000 2.125 105 A HA -0.140 4.182 4.320 0.004 0.000 0.219 105 A C 1.836 179.327 177.584 -0.154 0.000 1.156 105 A CA 1.174 53.141 52.037 -0.116 0.000 0.671 105 A CB -0.110 18.816 19.000 -0.123 0.000 0.794 105 A HN 0.168 nan 8.150 nan 0.000 0.459 106 N N -0.854 117.721 118.700 -0.209 0.000 2.516 106 N HA 0.142 4.885 4.740 0.004 0.000 0.197 106 N C 0.710 176.158 175.510 -0.103 0.000 1.064 106 N CA 0.152 53.088 53.050 -0.189 0.000 0.866 106 N CB 0.058 38.361 38.487 -0.306 0.000 1.255 106 N HN 0.364 nan 8.380 nan 0.000 0.447 107 L N 2.535 123.715 121.223 -0.073 0.000 2.933 107 L HA 0.216 4.558 4.340 0.004 0.000 0.258 107 L C 0.738 177.603 176.870 -0.009 0.000 1.253 107 L CA -0.313 54.518 54.840 -0.015 0.000 1.096 107 L CB -1.196 40.889 42.059 0.044 0.000 1.432 107 L HN 0.071 nan 8.230 nan 0.000 0.418 108 A N 0.000 122.805 122.820 -0.024 0.000 2.254 108 A HA 0.000 4.322 4.320 0.004 0.000 0.244 108 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 108 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486