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 3eh3_1_B DATA FIRST_RESID 3 DATA SEQUENCE DQHKAHKAIL AYEKGWLAFS LAMLFVFIAL IAYTLATHTA GVIPAGKLER DATA SEQUENCE VDPTTVRQEG PWADPAQAVV QTGPNQYTVY VLAFAFGYQP NPIEVPQGAE DATA SEQUENCE IVFKITSPDV IHGFHVEGTN INVEVLPGEV STVRYTFKRP GEYRIICNQY DATA SEQUENCE CGLGHQNMFG TIVVKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.334 176.300 0.057 0.000 2.045 3 D CA 0.000 54.028 54.000 0.047 0.000 0.868 3 D CB 0.000 40.818 40.800 0.030 0.000 0.688 4 Q N 0.643 120.476 119.800 0.054 0.000 6.508 4 Q HA -0.300 4.197 4.340 0.260 0.000 0.313 4 Q C 0.164 176.193 176.000 0.048 0.000 1.832 4 Q CA 1.791 57.619 55.803 0.041 0.000 0.475 4 Q CB -1.229 27.525 28.738 0.026 0.000 0.228 4 Q HN 0.710 nan 8.270 nan 0.000 0.785 5 H N -0.312 118.778 119.070 0.033 0.000 2.654 5 H HA 0.280 4.992 4.556 0.260 0.000 0.264 5 H C 1.465 176.831 175.328 0.063 0.000 0.954 5 H CA 0.269 56.344 56.048 0.045 0.000 1.199 5 H CB 0.489 30.261 29.762 0.016 0.000 1.446 5 H HN 0.077 nan 8.280 nan 0.000 0.516 6 K N 0.271 120.777 120.400 0.178 0.000 2.057 6 K HA 0.015 4.491 4.320 0.260 0.000 0.207 6 K C 0.963 177.632 176.600 0.114 0.000 1.049 6 K CA 1.095 57.456 56.287 0.123 0.000 0.931 6 K CB 0.169 32.718 32.500 0.081 0.000 0.714 6 K HN 0.139 nan 8.250 nan 0.000 0.440 7 A N 0.501 123.382 122.820 0.102 0.000 3.181 7 A HA 0.092 4.568 4.320 0.260 0.000 0.293 7 A C 0.305 177.958 177.584 0.114 0.000 1.346 7 A CA -0.039 52.050 52.037 0.086 0.000 1.018 7 A CB -0.428 18.605 19.000 0.056 0.000 1.093 7 A HN 0.455 nan 8.150 nan 0.000 0.629 8 H N -1.481 117.587 119.070 -0.003 0.000 3.935 8 H HA 0.212 4.924 4.556 0.261 0.000 0.264 8 H C 1.159 176.490 175.328 0.005 0.000 1.148 8 H CA 0.190 56.219 56.048 -0.032 0.000 1.177 8 H CB 0.363 30.043 29.762 -0.137 0.000 1.511 8 H HN 0.253 nan 8.280 nan 0.000 0.745 9 K N 0.170 120.636 120.400 0.111 0.000 2.487 9 K HA 0.255 4.731 4.320 0.260 0.000 0.192 9 K C 1.064 177.686 176.600 0.038 0.000 1.027 9 K CA 0.796 57.127 56.287 0.072 0.000 1.054 9 K CB 0.844 33.417 32.500 0.123 0.000 0.824 9 K HN 0.338 nan 8.250 nan 0.000 0.510 10 A N 0.387 123.239 122.820 0.053 0.000 2.074 10 A HA 0.204 4.680 4.320 0.260 0.000 0.200 10 A C 1.854 179.528 177.584 0.150 0.000 1.335 10 A CA -0.134 51.969 52.037 0.110 0.000 0.922 10 A CB 0.091 19.175 19.000 0.141 0.000 0.972 10 A HN 0.060 nan 8.150 nan 0.000 0.475 11 I N -0.008 120.588 120.570 0.045 0.000 2.500 11 I HA -0.119 4.207 4.170 0.260 0.000 0.252 11 I C 2.300 178.404 176.117 -0.021 0.000 1.142 11 I CA 0.926 62.237 61.300 0.018 0.000 1.451 11 I CB 0.137 38.136 38.000 -0.003 0.000 1.093 11 I HN 0.471 nan 8.210 nan 0.000 0.430 12 L N 0.245 121.384 121.223 -0.140 0.000 2.131 12 L HA -0.028 4.468 4.340 0.260 0.000 0.206 12 L C 2.581 179.444 176.870 -0.011 0.000 1.087 12 L CA 1.435 56.214 54.840 -0.101 0.000 0.767 12 L CB -0.310 41.630 42.059 -0.197 0.000 0.917 12 L HN 0.147 nan 8.230 nan 0.000 0.441 13 A N -0.191 122.623 122.820 -0.009 0.000 1.851 13 A HA -0.289 4.188 4.320 0.260 0.000 0.216 13 A C 2.073 179.637 177.584 -0.034 0.000 1.195 13 A CA 2.090 54.100 52.037 -0.045 0.000 0.622 13 A CB -1.455 17.483 19.000 -0.105 0.000 0.831 13 A HN 0.563 nan 8.150 nan 0.000 0.444 14 Y N -0.291 120.018 120.300 0.015 0.000 2.139 14 Y HA -0.314 4.392 4.550 0.260 0.000 0.282 14 Y C 2.558 178.518 175.900 0.099 0.000 1.179 14 Y CA 1.978 60.103 58.100 0.040 0.000 1.161 14 Y CB -0.282 38.181 38.460 0.005 0.000 0.970 14 Y HN 0.494 nan 8.280 nan 0.000 0.511 15 E N 0.970 121.319 120.200 0.249 0.000 2.086 15 E HA -0.291 4.215 4.350 0.260 0.000 0.205 15 E C 1.913 178.651 176.600 0.230 0.000 1.027 15 E CA 2.529 59.073 56.400 0.241 0.000 0.830 15 E CB -0.208 29.573 29.700 0.137 0.000 0.751 15 E HN 0.604 nan 8.360 nan 0.000 0.456 16 K N -1.252 119.222 120.400 0.124 0.000 2.365 16 K HA 0.120 4.597 4.320 0.260 0.000 0.197 16 K C 2.146 178.805 176.600 0.100 0.000 1.042 16 K CA 0.837 57.172 56.287 0.080 0.000 0.987 16 K CB -0.174 32.341 32.500 0.026 0.000 0.779 16 K HN 0.161 nan 8.250 nan 0.000 0.484 17 G N 2.058 110.925 108.800 0.111 0.000 2.586 17 G HA2 -0.310 3.807 3.960 0.260 0.000 0.218 17 G HA3 -0.310 3.807 3.960 0.260 0.000 0.218 17 G C 1.142 176.207 174.900 0.275 0.000 1.216 17 G CA 0.924 46.098 45.100 0.124 0.000 0.786 17 G HN 0.596 nan 8.290 nan 0.000 0.583 18 W N 0.781 122.141 121.300 0.099 0.000 2.329 18 W HA -0.113 4.704 4.660 0.260 0.000 0.324 18 W C 2.347 178.952 176.519 0.144 0.000 1.222 18 W CA 1.283 58.690 57.345 0.102 0.000 1.270 18 W CB -0.454 29.051 29.460 0.075 0.000 1.167 18 W HN 0.204 nan 8.180 nan 0.000 0.467 19 L N 1.231 122.391 121.223 -0.104 0.000 2.127 19 L HA -0.195 4.301 4.340 0.260 0.000 0.211 19 L C 2.562 179.336 176.870 -0.160 0.000 1.089 19 L CA 1.865 56.552 54.840 -0.254 0.000 0.757 19 L CB -0.823 41.180 42.059 -0.093 0.000 0.899 19 L HN 0.083 nan 8.230 nan 0.000 0.434 20 A N 0.068 122.860 122.820 -0.047 0.000 1.835 20 A HA -0.317 4.160 4.320 0.260 0.000 0.215 20 A C 2.143 179.708 177.584 -0.032 0.000 1.199 20 A CA 1.883 53.903 52.037 -0.029 0.000 0.615 20 A CB -1.286 17.722 19.000 0.013 0.000 0.838 20 A HN 0.543 nan 8.150 nan 0.000 0.444 21 F N 1.255 121.142 119.950 -0.105 0.000 2.087 21 F HA -0.250 4.434 4.527 0.261 0.000 0.299 21 F C 2.606 178.283 175.800 -0.204 0.000 1.100 21 F CA 2.184 60.130 58.000 -0.089 0.000 1.226 21 F CB -0.272 38.757 39.000 0.050 0.000 0.983 21 F HN 0.204 nan 8.300 nan 0.000 0.479 22 S N 0.443 116.024 115.700 -0.199 0.000 2.382 22 S HA -0.161 4.466 4.470 0.260 0.000 0.228 22 S C 1.898 176.348 174.600 -0.250 0.000 1.027 22 S CA 1.403 59.388 58.200 -0.358 0.000 0.991 22 S CB -0.438 62.343 63.200 -0.700 0.000 0.823 22 S HN 0.344 nan 8.310 nan 0.000 0.469 23 L N 0.842 121.966 121.223 -0.164 0.000 2.217 23 L HA 0.004 4.501 4.340 0.260 0.000 0.211 23 L C 2.471 179.361 176.870 0.033 0.000 1.107 23 L CA 0.942 55.785 54.840 0.006 0.000 0.783 23 L CB -0.486 41.603 42.059 0.050 0.000 0.919 23 L HN 0.280 nan 8.230 nan 0.000 0.442 24 A N -0.511 122.205 122.820 -0.174 0.000 1.858 24 A HA -0.268 4.208 4.320 0.260 0.000 0.216 24 A C 2.334 179.739 177.584 -0.297 0.000 1.190 24 A CA 2.028 53.923 52.037 -0.237 0.000 0.617 24 A CB -0.507 18.280 19.000 -0.356 0.000 0.827 24 A HN 0.393 nan 8.150 nan 0.000 0.443 25 M N -1.105 118.187 119.600 -0.514 0.000 2.077 25 M HA -0.102 4.534 4.480 0.260 0.000 0.261 25 M C 1.893 177.764 176.300 -0.716 0.000 1.070 25 M CA 1.603 56.517 55.300 -0.644 0.000 1.125 25 M CB -0.274 31.923 32.600 -0.672 0.000 1.339 25 M HN 0.309 nan 8.290 nan 0.000 0.409 26 L N 0.545 121.469 121.223 -0.497 0.000 2.211 26 L HA -0.233 4.263 4.340 0.260 0.000 0.216 26 L C 1.880 178.578 176.870 -0.286 0.000 1.092 26 L CA 1.959 56.592 54.840 -0.345 0.000 0.767 26 L CB -1.247 40.692 42.059 -0.200 0.000 0.894 26 L HN 0.307 nan 8.230 nan 0.000 0.437 27 F N -1.868 117.951 119.950 -0.217 0.000 2.118 27 F HA -0.126 4.557 4.527 0.260 0.000 0.293 27 F C 2.326 178.076 175.800 -0.085 0.000 1.102 27 F CA 1.104 59.033 58.000 -0.119 0.000 1.247 27 F CB -0.787 38.148 39.000 -0.108 0.000 1.017 27 F HN -0.215 nan 8.300 nan 0.000 0.475 28 V N 0.689 120.607 119.914 0.006 0.000 2.311 28 V HA -0.421 3.856 4.120 0.260 0.000 0.259 28 V C 2.130 178.304 176.094 0.132 0.000 1.086 28 V CA 2.056 64.353 62.300 -0.005 0.000 1.078 28 V CB -1.264 30.488 31.823 -0.118 0.000 0.668 28 V HN 0.317 nan 8.190 nan 0.000 0.452 29 F N -0.041 119.895 119.950 -0.024 0.000 2.026 29 F HA -0.188 4.496 4.527 0.261 0.000 0.296 29 F C 2.351 178.123 175.800 -0.048 0.000 1.133 29 F CA 1.670 59.646 58.000 -0.040 0.000 1.188 29 F CB -0.537 38.426 39.000 -0.061 0.000 0.968 29 F HN 0.124 nan 8.300 nan 0.000 0.476 30 I N 0.584 121.198 120.570 0.074 0.000 2.423 30 I HA -0.270 4.056 4.170 0.260 0.000 0.254 30 I C 2.481 178.634 176.117 0.059 0.000 1.151 30 I CA 1.038 62.340 61.300 0.005 0.000 1.421 30 I CB -1.011 36.913 38.000 -0.127 0.000 1.079 30 I HN 0.118 nan 8.210 nan 0.000 0.431 31 A N 1.351 124.227 122.820 0.093 0.000 1.829 31 A HA -0.182 4.295 4.320 0.260 0.000 0.216 31 A C 2.284 179.944 177.584 0.127 0.000 1.207 31 A CA 1.762 53.861 52.037 0.103 0.000 0.622 31 A CB -1.193 17.861 19.000 0.091 0.000 0.846 31 A HN 0.367 nan 8.150 nan 0.000 0.447 32 L N -0.520 120.789 121.223 0.144 0.000 2.089 32 L HA -0.260 4.236 4.340 0.260 0.000 0.213 32 L C 2.485 179.443 176.870 0.146 0.000 1.079 32 L CA 1.478 56.423 54.840 0.175 0.000 0.758 32 L CB -0.563 41.600 42.059 0.172 0.000 0.891 32 L HN 0.438 nan 8.230 nan 0.000 0.433 33 I N -0.721 119.904 120.570 0.091 0.000 2.226 33 I HA -0.287 4.040 4.170 0.260 0.000 0.245 33 I C 2.699 178.834 176.117 0.030 0.000 1.100 33 I CA 1.226 62.546 61.300 0.033 0.000 1.374 33 I CB -0.381 37.624 38.000 0.008 0.000 1.057 33 I HN 0.223 nan 8.210 nan 0.000 0.413 34 A N -0.079 122.777 122.820 0.060 0.000 1.897 34 A HA -0.259 4.217 4.320 0.260 0.000 0.215 34 A C 2.276 179.916 177.584 0.092 0.000 1.181 34 A CA 1.176 53.248 52.037 0.059 0.000 0.620 34 A CB -0.995 18.045 19.000 0.067 0.000 0.821 34 A HN 0.496 nan 8.150 nan 0.000 0.443 35 Y N 2.114 122.418 120.300 0.008 0.000 2.102 35 Y HA -0.308 4.399 4.550 0.262 0.000 0.280 35 Y C 2.841 178.735 175.900 -0.011 0.000 1.178 35 Y CA 2.454 60.557 58.100 0.005 0.000 1.146 35 Y CB -1.078 37.389 38.460 0.012 0.000 0.968 35 Y HN 0.459 nan 8.280 nan 0.000 0.504 36 T N -1.437 113.015 114.554 -0.169 0.000 2.708 36 T HA -0.183 4.323 4.350 0.260 0.000 0.266 36 T C 1.872 176.439 174.700 -0.221 0.000 1.037 36 T CA 1.527 63.449 62.100 -0.296 0.000 1.146 36 T CB -0.850 67.917 68.868 -0.169 0.000 0.865 36 T HN 0.207 nan 8.240 nan 0.000 0.435 37 L N 1.417 122.576 121.223 -0.107 0.000 2.447 37 L HA 0.194 4.690 4.340 0.260 0.000 0.225 37 L C 2.738 179.570 176.870 -0.063 0.000 1.148 37 L CA 0.990 55.789 54.840 -0.069 0.000 0.808 37 L CB -1.748 40.295 42.059 -0.028 0.000 0.928 37 L HN 0.572 nan 8.230 nan 0.000 0.448 38 A N -1.062 121.709 122.820 -0.082 0.000 1.843 38 A HA 0.008 4.485 4.320 0.260 0.000 0.213 38 A C 1.428 178.960 177.584 -0.085 0.000 1.239 38 A CA 0.986 52.996 52.037 -0.046 0.000 0.606 38 A CB -0.894 18.128 19.000 0.037 0.000 0.903 38 A HN 0.432 nan 8.150 nan 0.000 0.455 39 T N -1.494 112.937 114.554 -0.205 0.000 2.663 39 T HA 0.042 4.549 4.350 0.260 0.000 0.325 39 T C 1.259 175.890 174.700 -0.114 0.000 1.059 39 T CA 0.592 62.617 62.100 -0.125 0.000 1.039 39 T CB -0.175 68.555 68.868 -0.231 0.000 0.996 39 T HN 0.629 nan 8.240 nan 0.000 0.539 40 H N 0.115 119.122 119.070 -0.105 0.000 2.437 40 H HA -0.165 4.548 4.556 0.262 0.000 0.296 40 H C 1.885 177.158 175.328 -0.093 0.000 1.121 40 H CA 2.081 58.072 56.048 -0.095 0.000 1.255 40 H CB -2.101 27.596 29.762 -0.107 0.000 1.366 40 H HN 0.835 nan 8.280 nan 0.000 0.512 41 T N -0.794 113.445 114.554 -0.526 0.000 2.833 41 T HA 0.082 4.589 4.350 0.260 0.000 0.269 41 T C 2.064 176.655 174.700 -0.182 0.000 1.054 41 T CA 1.214 63.065 62.100 -0.416 0.000 1.135 41 T CB -0.551 68.058 68.868 -0.432 0.000 0.869 41 T HN 0.561 nan 8.240 nan 0.000 0.466 42 A N 1.131 123.855 122.820 -0.159 0.000 2.302 42 A HA 0.606 5.082 4.320 0.260 0.000 0.219 42 A C 2.322 179.882 177.584 -0.041 0.000 1.243 42 A CA 0.450 52.435 52.037 -0.087 0.000 0.856 42 A CB -1.190 17.756 19.000 -0.089 0.000 0.893 42 A HN 0.529 nan 8.150 nan 0.000 0.491 43 G N 0.518 109.301 108.800 -0.028 0.000 2.545 43 G HA2 -0.320 3.796 3.960 0.260 0.000 0.222 43 G HA3 -0.320 3.796 3.960 0.260 0.000 0.222 43 G C 1.472 176.394 174.900 0.038 0.000 1.126 43 G CA 1.866 46.975 45.100 0.014 0.000 0.754 43 G HN 0.956 nan 8.290 nan 0.000 0.583 44 V N 0.046 119.985 119.914 0.042 0.000 2.913 44 V HA 0.112 4.388 4.120 0.260 0.000 0.260 44 V C 1.485 177.577 176.094 -0.004 0.000 1.098 44 V CA 0.023 62.341 62.300 0.031 0.000 1.121 44 V CB -0.876 30.956 31.823 0.016 0.000 0.714 44 V HN 0.308 nan 8.190 nan 0.000 0.487 45 I N 2.253 122.816 120.570 -0.012 0.000 2.742 45 I HA 0.152 4.478 4.170 0.260 0.000 0.287 45 I C -1.937 174.169 176.117 -0.017 0.000 1.186 45 I CA -1.309 59.979 61.300 -0.021 0.000 1.417 45 I CB -0.673 37.314 38.000 -0.022 0.000 1.377 45 I HN 0.171 nan 8.210 nan 0.000 0.556 46 P HA -0.074 nan 4.420 nan 0.000 0.263 46 P C -0.111 177.180 177.300 -0.015 0.000 1.168 46 P CA 0.211 63.297 63.100 -0.024 0.000 0.759 46 P CB 0.502 32.185 31.700 -0.028 0.000 0.782 47 A N 3.344 126.158 122.820 -0.010 0.000 2.498 47 A HA 0.398 4.874 4.320 0.260 0.000 0.239 47 A C 1.626 179.208 177.584 -0.005 0.000 1.068 47 A CA 0.622 52.657 52.037 -0.004 0.000 0.766 47 A CB -0.208 18.793 19.000 0.001 0.000 1.003 47 A HN 0.680 nan 8.150 nan 0.000 0.497 48 G N 1.089 109.888 108.800 -0.003 0.000 2.641 48 G HA2 0.043 4.159 3.960 0.260 0.000 0.207 48 G HA3 0.043 4.159 3.960 0.260 0.000 0.207 48 G C 0.823 175.723 174.900 0.000 0.000 1.137 48 G CA -0.048 45.050 45.100 -0.004 0.000 0.824 48 G HN 0.638 nan 8.290 nan 0.000 0.547 49 K N 1.914 122.317 120.400 0.004 0.000 2.436 49 K HA 0.130 4.606 4.320 0.260 0.000 0.282 49 K C 0.504 177.111 176.600 0.012 0.000 1.044 49 K CA -0.219 56.072 56.287 0.007 0.000 1.028 49 K CB -0.064 32.441 32.500 0.009 0.000 0.919 49 K HN 0.114 nan 8.250 nan 0.000 0.474 50 L N 2.841 124.070 121.223 0.011 0.000 2.473 50 L HA -0.071 4.425 4.340 0.260 0.000 0.280 50 L C 0.748 177.633 176.870 0.026 0.000 1.266 50 L CA 0.857 55.706 54.840 0.014 0.000 0.824 50 L CB 0.129 42.195 42.059 0.012 0.000 1.091 50 L HN 0.779 nan 8.230 nan 0.000 0.534 51 E N 0.839 121.058 120.200 0.032 0.000 2.705 51 E HA 0.140 4.646 4.350 0.260 0.000 0.373 51 E C -1.167 175.468 176.600 0.058 0.000 1.071 51 E CA -0.689 55.744 56.400 0.055 0.000 0.790 51 E CB 0.351 30.095 29.700 0.073 0.000 1.478 51 E HN 0.365 nan 8.360 nan 0.000 0.391 52 R N 0.377 120.903 120.500 0.045 0.000 2.570 52 R HA 0.356 4.852 4.340 0.260 0.000 0.277 52 R C 0.085 176.422 176.300 0.061 0.000 1.039 52 R CA 0.036 56.158 56.100 0.037 0.000 1.065 52 R CB 0.965 31.281 30.300 0.027 0.000 0.964 52 R HN 0.296 nan 8.270 nan 0.000 0.428 53 V N -0.371 119.570 119.914 0.045 0.000 3.181 53 V HA 0.522 4.798 4.120 0.260 0.000 0.308 53 V C -1.119 174.992 176.094 0.027 0.000 1.214 53 V CA -0.990 61.352 62.300 0.070 0.000 1.053 53 V CB 2.694 34.612 31.823 0.157 0.000 1.069 53 V HN 0.743 nan 8.190 nan 0.000 0.441 54 D N 2.483 122.910 120.400 0.046 0.000 2.198 54 D HA 0.494 5.290 4.640 0.260 0.000 0.245 54 D C -1.923 174.383 176.300 0.010 0.000 1.079 54 D CA -1.753 52.261 54.000 0.024 0.000 0.854 54 D CB 2.586 43.409 40.800 0.038 0.000 1.148 54 D HN 0.513 nan 8.370 nan 0.000 0.456 55 P HA -0.063 nan 4.420 nan 0.000 0.217 55 P C 1.239 178.537 177.300 -0.003 0.000 1.154 55 P CA 1.084 64.169 63.100 -0.025 0.000 0.841 55 P CB -0.046 31.630 31.700 -0.039 0.000 0.790 56 T N -2.213 112.341 114.554 0.000 0.000 2.881 56 T HA -0.104 4.402 4.350 0.260 0.000 0.270 56 T C 1.657 176.366 174.700 0.015 0.000 1.068 56 T CA 1.956 64.057 62.100 0.003 0.000 1.131 56 T CB -1.455 67.413 68.868 -0.000 0.000 0.871 56 T HN 0.288 nan 8.240 nan 0.000 0.479 57 T N -1.417 113.154 114.554 0.029 0.000 3.085 57 T HA 0.347 4.853 4.350 0.260 0.000 0.264 57 T C 1.496 176.244 174.700 0.079 0.000 1.019 57 T CA -0.126 62.001 62.100 0.044 0.000 0.910 57 T CB 0.197 69.091 68.868 0.042 0.000 1.059 57 T HN 0.135 nan 8.240 nan 0.000 0.542 58 V N 2.546 122.516 119.914 0.094 0.000 2.788 58 V HA 0.140 4.416 4.120 0.260 0.000 0.251 58 V C 2.339 178.558 176.094 0.208 0.000 1.068 58 V CA 1.288 63.699 62.300 0.185 0.000 1.090 58 V CB -0.353 31.564 31.823 0.156 0.000 0.710 58 V HN 0.690 nan 8.190 nan 0.000 0.467 59 R N -0.660 119.913 120.500 0.122 0.000 2.325 59 R HA 0.114 4.610 4.340 0.260 0.000 0.214 59 R C 1.444 177.781 176.300 0.061 0.000 0.961 59 R CA 0.444 56.600 56.100 0.093 0.000 1.086 59 R CB -0.107 30.212 30.300 0.032 0.000 1.037 59 R HN 0.488 nan 8.270 nan 0.000 0.493 60 Q N 0.594 120.436 119.800 0.070 0.000 2.558 60 Q HA 0.143 4.639 4.340 0.260 0.000 0.186 60 Q C -0.150 175.878 176.000 0.047 0.000 0.894 60 Q CA 0.294 56.124 55.803 0.046 0.000 0.830 60 Q CB 0.481 29.239 28.738 0.033 0.000 1.107 60 Q HN 0.230 nan 8.270 nan 0.000 0.620 61 E N -0.566 119.667 120.200 0.056 0.000 2.504 61 E HA 0.576 5.082 4.350 0.260 0.000 0.253 61 E C -0.052 176.583 176.600 0.057 0.000 1.151 61 E CA -0.125 56.298 56.400 0.038 0.000 0.972 61 E CB 0.603 30.318 29.700 0.026 0.000 1.247 61 E HN 0.452 nan 8.360 nan 0.000 0.519 62 G N 0.254 109.055 108.800 0.001 0.000 2.741 62 G HA2 -0.184 3.932 3.960 0.260 0.000 0.222 62 G HA3 -0.184 3.932 3.960 0.260 0.000 0.222 62 G C -1.790 172.992 174.900 -0.197 0.000 1.364 62 G CA -0.381 44.691 45.100 -0.046 0.000 0.866 62 G HN 0.505 nan 8.290 nan 0.000 0.555 63 P HA -0.026 nan 4.420 nan 0.000 0.226 63 P C 0.906 177.800 177.300 -0.677 0.000 1.146 63 P CA 1.635 64.206 63.100 -0.882 0.000 0.773 63 P CB 0.032 30.783 31.700 -1.582 0.000 0.772 64 W N -1.015 120.294 121.300 0.015 0.000 3.239 64 W HA 0.455 5.273 4.660 0.263 0.000 0.348 64 W C 1.508 178.053 176.519 0.043 0.000 1.183 64 W CA 0.128 57.515 57.345 0.071 0.000 1.819 64 W CB -0.264 29.270 29.460 0.122 0.000 1.091 64 W HN 0.002 nan 8.180 nan 0.000 0.629 65 A N -0.033 122.868 122.820 0.135 0.000 2.169 65 A HA 0.004 4.481 4.320 0.260 0.000 0.210 65 A C 0.214 177.824 177.584 0.043 0.000 1.168 65 A CA 0.705 52.794 52.037 0.087 0.000 0.813 65 A CB -0.196 18.839 19.000 0.059 0.000 0.861 65 A HN 0.073 nan 8.150 nan 0.000 0.481 66 D N -0.505 119.906 120.400 0.018 0.000 2.464 66 D HA 0.377 5.174 4.640 0.260 0.000 0.243 66 D C -2.121 174.195 176.300 0.026 0.000 1.104 66 D CA -1.906 52.099 54.000 0.009 0.000 0.883 66 D CB 1.306 42.096 40.800 -0.017 0.000 1.050 66 D HN -0.042 nan 8.370 nan 0.000 0.524 67 P HA 0.000 nan 4.420 nan 0.000 0.231 67 P C 0.663 178.012 177.300 0.083 0.000 1.158 67 P CA 0.522 63.681 63.100 0.099 0.000 0.763 67 P CB 0.302 32.069 31.700 0.112 0.000 0.805 68 A N -1.038 121.810 122.820 0.046 0.000 2.303 68 A HA 0.070 4.546 4.320 0.260 0.000 0.217 68 A C 1.888 179.481 177.584 0.015 0.000 1.205 68 A CA 0.176 52.234 52.037 0.035 0.000 0.875 68 A CB -0.340 18.675 19.000 0.025 0.000 0.910 68 A HN -0.030 nan 8.150 nan 0.000 0.501 69 Q N -0.221 119.575 119.800 -0.008 0.000 2.415 69 Q HA 0.162 4.658 4.340 0.260 0.000 0.206 69 Q C 1.877 177.850 176.000 -0.046 0.000 0.946 69 Q CA 0.613 56.388 55.803 -0.046 0.000 0.951 69 Q CB -0.001 28.679 28.738 -0.096 0.000 1.026 69 Q HN 0.683 nan 8.270 nan 0.000 0.510 70 A N 0.287 123.126 122.820 0.031 0.000 1.858 70 A HA -0.084 4.392 4.320 0.260 0.000 0.216 70 A C 1.216 178.891 177.584 0.152 0.000 1.190 70 A CA 0.876 52.982 52.037 0.114 0.000 0.617 70 A CB -0.333 18.769 19.000 0.171 0.000 0.827 70 A HN 0.168 nan 8.150 nan 0.000 0.443 71 V N 0.064 120.038 119.914 0.100 0.000 2.555 71 V HA 0.410 4.686 4.120 0.260 0.000 0.286 71 V C 0.091 176.258 176.094 0.121 0.000 1.044 71 V CA 0.169 62.534 62.300 0.108 0.000 1.026 71 V CB 0.830 32.680 31.823 0.045 0.000 0.981 71 V HN 0.711 nan 8.190 nan 0.000 0.480 72 V N 4.094 124.112 119.914 0.173 0.000 2.595 72 V HA 0.389 4.665 4.120 0.260 0.000 0.269 72 V C -0.230 175.931 176.094 0.112 0.000 0.982 72 V CA -0.633 61.741 62.300 0.123 0.000 0.873 72 V CB 1.130 32.978 31.823 0.041 0.000 1.051 72 V HN 0.991 nan 8.190 nan 0.000 0.466 73 Q N 3.029 122.890 119.800 0.100 0.000 3.113 73 Q HA -0.042 4.454 4.340 0.260 0.000 0.355 73 Q C 0.599 176.529 176.000 -0.117 0.000 1.078 73 Q CA 1.588 57.293 55.803 -0.164 0.000 1.197 73 Q CB 0.370 28.974 28.738 -0.222 0.000 0.954 73 Q HN 0.930 nan 8.270 nan 0.000 0.415 74 T N 2.472 116.951 114.554 -0.125 0.000 3.174 74 T HA 0.429 4.936 4.350 0.260 0.000 0.269 74 T C -0.181 174.460 174.700 -0.098 0.000 1.017 74 T CA 0.289 62.348 62.100 -0.069 0.000 0.899 74 T CB 0.623 69.488 68.868 -0.006 0.000 1.077 74 T HN 0.704 nan 8.240 nan 0.000 0.552 75 G N 1.108 109.810 108.800 -0.163 0.000 2.523 75 G HA2 0.438 4.554 3.960 0.260 0.000 0.291 75 G HA3 0.438 4.554 3.960 0.260 0.000 0.291 75 G C -2.339 172.456 174.900 -0.175 0.000 1.450 75 G CA -0.923 44.091 45.100 -0.142 0.000 0.790 75 G HN -0.267 nan 8.290 nan 0.000 0.496 76 P HA -0.186 nan 4.420 nan 0.000 0.219 76 P C 1.049 178.281 177.300 -0.114 0.000 1.161 76 P CA 1.658 64.700 63.100 -0.097 0.000 0.909 76 P CB 0.281 31.943 31.700 -0.062 0.000 0.793 77 N N -2.418 116.217 118.700 -0.109 0.000 2.332 77 N HA 0.041 4.937 4.740 0.260 0.000 0.190 77 N C 0.599 176.042 175.510 -0.112 0.000 1.117 77 N CA -0.117 52.883 53.050 -0.084 0.000 0.883 77 N CB 0.576 39.042 38.487 -0.034 0.000 1.089 77 N HN 0.230 nan 8.380 nan 0.000 0.480 78 Q N 0.069 119.772 119.800 -0.161 0.000 2.368 78 Q HA 0.188 4.685 4.340 0.260 0.000 0.237 78 Q C -1.361 174.433 176.000 -0.343 0.000 0.987 78 Q CA 0.421 56.140 55.803 -0.140 0.000 0.896 78 Q CB 0.875 29.552 28.738 -0.103 0.000 1.241 78 Q HN 0.171 nan 8.270 nan 0.000 0.485 79 Y N -0.626 119.651 120.300 -0.039 0.000 2.492 79 Y HA 0.286 4.835 4.550 -0.001 0.000 0.346 79 Y C -0.319 175.532 175.900 -0.082 0.000 0.997 79 Y CA -0.796 57.277 58.100 -0.045 0.000 1.025 79 Y CB 2.315 40.745 38.460 -0.049 0.000 1.263 79 Y HN 0.442 nan 8.280 nan 0.000 0.454 80 T N 3.008 117.618 114.554 0.093 0.000 2.867 80 T HA 0.570 5.076 4.350 0.260 0.000 0.282 80 T C -0.746 173.967 174.700 0.021 0.000 1.000 80 T CA -0.664 61.432 62.100 -0.007 0.000 1.042 80 T CB 1.018 69.897 68.868 0.018 0.000 0.973 80 T HN 0.301 nan 8.240 nan 0.000 0.465 81 V N 3.802 123.641 119.914 -0.126 0.000 2.378 81 V HA 0.330 4.607 4.120 0.260 0.000 0.288 81 V C -1.040 175.131 176.094 0.130 0.000 1.016 81 V CA -1.079 61.244 62.300 0.039 0.000 0.840 81 V CB 0.415 32.217 31.823 -0.036 0.000 0.994 81 V HN 0.744 nan 8.190 nan 0.000 0.431 82 Y N 3.745 124.101 120.300 0.092 0.000 2.359 82 Y HA 0.552 5.253 4.550 0.253 0.000 0.334 82 Y C 0.315 176.461 175.900 0.410 0.000 1.058 82 Y CA -0.712 57.528 58.100 0.234 0.000 1.244 82 Y CB 1.060 39.401 38.460 -0.199 0.000 1.187 82 Y HN 0.387 nan 8.280 nan 0.000 0.510 83 V N 4.923 125.237 119.914 0.666 0.000 2.715 83 V HA 0.459 4.735 4.120 0.260 0.000 0.310 83 V C -0.837 175.554 176.094 0.494 0.000 1.054 83 V CA -1.003 61.622 62.300 0.541 0.000 0.928 83 V CB 2.260 34.381 31.823 0.497 0.000 1.007 83 V HN 0.460 nan 8.190 nan 0.000 0.437 84 L N 3.319 124.827 121.223 0.476 0.000 2.342 84 L HA 0.788 5.284 4.340 0.260 0.000 0.276 84 L C 0.192 177.325 176.870 0.438 0.000 0.997 84 L CA -0.185 54.886 54.840 0.385 0.000 0.838 84 L CB 1.311 43.600 42.059 0.383 0.000 1.224 84 L HN 0.822 nan 8.230 nan 0.000 0.416 85 A N 5.229 128.250 122.820 0.336 0.000 2.269 85 A HA 0.673 5.149 4.320 0.260 0.000 0.302 85 A C -0.716 176.922 177.584 0.090 0.000 1.266 85 A CA -0.328 51.796 52.037 0.145 0.000 0.894 85 A CB -0.284 18.892 19.000 0.293 0.000 1.147 85 A HN 0.584 nan 8.150 nan 0.000 0.537 86 F N 0.750 120.624 119.950 -0.126 0.000 2.618 86 F HA 0.773 5.455 4.527 0.259 0.000 0.332 86 F C 0.470 176.150 175.800 -0.200 0.000 1.061 86 F CA -1.292 56.663 58.000 -0.074 0.000 0.974 86 F CB 1.366 40.326 39.000 -0.067 0.000 1.310 86 F HN 0.562 nan 8.300 nan 0.000 0.491 87 A N 2.146 124.977 122.820 0.018 0.000 2.729 87 A HA 0.339 4.816 4.320 0.260 0.000 0.291 87 A C -0.577 176.678 177.584 -0.549 0.000 1.574 87 A CA 0.336 52.108 52.037 -0.442 0.000 1.194 87 A CB -2.143 16.434 19.000 -0.705 0.000 1.047 87 A HN 1.011 nan 8.150 nan 0.000 0.578 88 F N -0.967 118.655 119.950 -0.545 0.000 1.366 88 F HA -0.045 4.638 4.527 0.260 0.000 0.229 88 F C 0.709 176.115 175.800 -0.656 0.000 0.644 88 F CA -0.192 57.549 58.000 -0.433 0.000 2.499 88 F CB -1.221 37.710 39.000 -0.116 0.000 3.217 88 F HN 1.005 nan 8.300 nan 0.000 0.239 89 G N -0.462 107.525 108.800 -1.354 0.000 2.441 89 G HA2 0.588 4.704 3.960 0.260 0.000 0.294 89 G HA3 0.588 4.704 3.960 0.260 0.000 0.294 89 G C -2.119 171.928 174.900 -1.423 0.000 1.393 89 G CA -0.794 43.626 45.100 -1.134 0.000 0.796 89 G HN 0.019 nan 8.290 nan 0.000 0.494 90 Y N -0.516 119.663 120.300 -0.203 0.000 2.570 90 Y HA 0.731 5.438 4.550 0.263 0.000 0.345 90 Y C 0.158 176.254 175.900 0.327 0.000 1.014 90 Y CA -0.777 57.360 58.100 0.062 0.000 1.063 90 Y CB 2.747 41.221 38.460 0.025 0.000 1.272 90 Y HN 0.621 nan 8.280 nan 0.000 0.477 91 Q N 4.319 124.438 119.800 0.532 0.000 2.274 91 Q HA 0.481 4.977 4.340 0.260 0.000 0.268 91 Q C -3.088 173.132 176.000 0.366 0.000 1.015 91 Q CA -2.278 53.768 55.803 0.405 0.000 0.775 91 Q CB 2.875 31.827 28.738 0.358 0.000 1.256 91 Q HN 0.248 nan 8.270 nan 0.000 0.442 92 P HA 0.081 nan 4.420 nan 0.000 0.278 92 P C -0.872 176.559 177.300 0.218 0.000 1.270 92 P CA -0.186 63.044 63.100 0.217 0.000 0.800 92 P CB 0.445 32.242 31.700 0.162 0.000 1.142 93 N N -0.475 118.322 118.700 0.163 0.000 2.812 93 N HA 0.238 5.135 4.740 0.260 0.000 0.262 93 N C -2.794 172.773 175.510 0.094 0.000 1.241 93 N CA -1.078 52.055 53.050 0.139 0.000 0.854 93 N CB 0.284 38.872 38.487 0.169 0.000 1.506 93 N HN 0.218 nan 8.380 nan 0.000 0.576 94 P HA 0.374 nan 4.420 nan 0.000 0.274 94 P C -0.153 177.189 177.300 0.070 0.000 1.231 94 P CA -0.384 62.752 63.100 0.060 0.000 0.790 94 P CB 1.177 32.896 31.700 0.032 0.000 0.951 95 I N 1.579 122.197 120.570 0.080 0.000 2.496 95 I HA 0.034 4.360 4.170 0.260 0.000 0.285 95 I C 1.107 177.229 176.117 0.009 0.000 1.080 95 I CA 0.359 61.707 61.300 0.080 0.000 1.404 95 I CB 0.128 38.218 38.000 0.151 0.000 1.403 95 I HN 0.251 nan 8.210 nan 0.000 0.539 96 E N 6.598 126.785 120.200 -0.022 0.000 2.175 96 E HA 0.663 5.170 4.350 0.260 0.000 0.278 96 E C -0.973 175.540 176.600 -0.145 0.000 0.969 96 E CA -0.779 55.576 56.400 -0.075 0.000 0.796 96 E CB 2.189 31.853 29.700 -0.060 0.000 1.104 96 E HN 0.399 nan 8.360 nan 0.000 0.395 97 V N -0.842 118.958 119.914 -0.191 0.000 3.120 97 V HA 0.530 4.806 4.120 0.260 0.000 0.303 97 V C -3.012 172.951 176.094 -0.218 0.000 1.238 97 V CA -2.825 59.315 62.300 -0.267 0.000 1.008 97 V CB 1.784 33.464 31.823 -0.239 0.000 1.064 97 V HN 0.412 nan 8.190 nan 0.000 0.434 98 P HA 0.280 nan 4.420 nan 0.000 0.274 98 P C -0.627 176.690 177.300 0.028 0.000 1.237 98 P CA -0.111 62.932 63.100 -0.096 0.000 0.793 98 P CB 0.491 32.142 31.700 -0.081 0.000 0.977 99 Q N 0.776 120.613 119.800 0.062 0.000 2.526 99 Q HA 0.241 4.738 4.340 0.260 0.000 0.207 99 Q C 1.373 177.434 176.000 0.100 0.000 1.078 99 Q CA 0.399 56.267 55.803 0.109 0.000 1.041 99 Q CB -0.501 28.290 28.738 0.088 0.000 1.228 99 Q HN 0.716 nan 8.270 nan 0.000 0.603 100 G N -0.289 108.562 108.800 0.085 0.000 2.271 100 G HA2 -0.352 3.764 3.960 0.260 0.000 0.277 100 G HA3 -0.352 3.764 3.960 0.260 0.000 0.277 100 G C 0.055 174.986 174.900 0.052 0.000 1.004 100 G CA 0.856 45.986 45.100 0.051 0.000 0.679 100 G HN 0.882 nan 8.290 nan 0.000 0.540 101 A N -0.364 122.515 122.820 0.099 0.000 2.317 101 A HA 0.693 5.169 4.320 0.260 0.000 0.327 101 A C 0.163 177.822 177.584 0.125 0.000 1.178 101 A CA -0.344 51.773 52.037 0.134 0.000 0.817 101 A CB 0.903 20.044 19.000 0.236 0.000 1.189 101 A HN 0.310 nan 8.150 nan 0.000 0.489 102 E N 1.832 122.081 120.200 0.082 0.000 2.257 102 E HA 0.317 4.824 4.350 0.260 0.000 0.278 102 E C -1.187 175.465 176.600 0.086 0.000 1.049 102 E CA -0.063 56.368 56.400 0.051 0.000 0.876 102 E CB 0.333 30.038 29.700 0.008 0.000 1.035 102 E HN 0.483 nan 8.360 nan 0.000 0.419 103 I N 4.539 125.174 120.570 0.108 0.000 2.339 103 I HA 0.109 4.435 4.170 0.260 0.000 0.290 103 I C -0.359 175.739 176.117 -0.031 0.000 0.994 103 I CA -0.577 60.728 61.300 0.009 0.000 1.191 103 I CB 1.744 39.717 38.000 -0.046 0.000 1.343 103 I HN 0.193 nan 8.210 nan 0.000 0.458 104 V N 7.390 127.240 119.914 -0.106 0.000 2.348 104 V HA 0.311 4.587 4.120 0.260 0.000 0.270 104 V C -0.119 175.879 176.094 -0.159 0.000 1.037 104 V CA -0.394 61.870 62.300 -0.061 0.000 0.872 104 V CB 0.014 31.802 31.823 -0.059 0.000 1.002 104 V HN 0.359 nan 8.190 nan 0.000 0.464 105 F N 3.888 123.810 119.950 -0.046 0.000 2.379 105 F HA 0.538 5.230 4.527 0.276 0.000 0.332 105 F C 0.776 176.470 175.800 -0.176 0.000 1.096 105 F CA -0.408 57.519 58.000 -0.121 0.000 1.105 105 F CB 1.228 40.092 39.000 -0.227 0.000 1.189 105 F HN 0.266 nan 8.300 nan 0.000 0.515 106 K N 5.030 125.433 120.400 0.005 0.000 2.723 106 K HA 0.424 4.900 4.320 0.260 0.000 0.229 106 K C -1.160 175.537 176.600 0.162 0.000 1.022 106 K CA -0.225 56.065 56.287 0.004 0.000 1.045 106 K CB 1.340 33.743 32.500 -0.160 0.000 1.227 106 K HN 0.445 nan 8.250 nan 0.000 0.516 107 I N 0.070 120.649 120.570 0.015 0.000 2.924 107 I HA 0.564 4.890 4.170 0.260 0.000 0.316 107 I C 0.407 176.451 176.117 -0.123 0.000 1.014 107 I CA -0.828 60.465 61.300 -0.012 0.000 1.106 107 I CB 1.912 39.805 38.000 -0.178 0.000 1.311 107 I HN 0.441 nan 8.210 nan 0.000 0.502 108 T N 0.960 115.419 114.554 -0.159 0.000 2.717 108 T HA 0.208 4.714 4.350 0.260 0.000 0.315 108 T C -1.756 172.847 174.700 -0.163 0.000 1.746 108 T CA -0.441 61.484 62.100 -0.292 0.000 1.001 108 T CB 1.602 70.055 68.868 -0.691 0.000 1.673 108 T HN 0.743 nan 8.240 nan 0.000 0.498 109 S N 1.710 117.328 115.700 -0.136 0.000 2.502 109 S HA 0.648 5.274 4.470 0.260 0.000 0.304 109 S C -2.096 172.477 174.600 -0.044 0.000 1.097 109 S CA -1.672 56.512 58.200 -0.026 0.000 1.045 109 S CB 1.775 64.978 63.200 0.005 0.000 1.019 109 S HN 0.563 nan 8.310 nan 0.000 0.481 110 P HA 0.071 nan 4.420 nan 0.000 0.251 110 P C -0.386 176.916 177.300 0.002 0.000 1.251 110 P CA 0.877 63.987 63.100 0.015 0.000 0.763 110 P CB -0.252 31.480 31.700 0.054 0.000 1.067 111 D N -2.312 118.077 120.400 -0.018 0.000 2.168 111 D HA 0.003 4.799 4.640 0.260 0.000 0.062 111 D C 0.100 176.328 176.300 -0.120 0.000 1.427 111 D CA -0.218 53.751 54.000 -0.052 0.000 1.116 111 D CB -0.238 40.542 40.800 -0.034 0.000 2.819 111 D HN -0.095 nan 8.370 nan 0.000 0.199 112 V N -0.544 119.238 119.914 -0.221 0.000 3.267 112 V HA 0.619 4.895 4.120 0.260 0.000 0.317 112 V C 0.473 176.279 176.094 -0.479 0.000 1.131 112 V CA -1.260 60.849 62.300 -0.318 0.000 1.031 112 V CB 1.077 32.715 31.823 -0.308 0.000 1.159 112 V HN 0.415 nan 8.190 nan 0.000 0.454 113 I N 2.297 122.641 120.570 -0.375 0.000 2.754 113 I HA 0.297 4.623 4.170 0.260 0.000 0.285 113 I C 0.315 176.121 176.117 -0.520 0.000 1.166 113 I CA 0.493 61.614 61.300 -0.299 0.000 1.417 113 I CB -0.400 37.499 38.000 -0.168 0.000 1.382 113 I HN 0.772 nan 8.210 nan 0.000 0.588 114 H N 2.598 121.655 119.070 -0.021 0.000 2.931 114 H HA 0.576 5.288 4.556 0.260 0.000 0.331 114 H C -0.130 175.228 175.328 0.051 0.000 1.273 114 H CA -0.702 55.347 56.048 0.002 0.000 1.171 114 H CB 1.835 31.608 29.762 0.018 0.000 1.898 114 H HN 0.675 nan 8.280 nan 0.000 0.562 115 G N 0.113 109.082 108.800 0.282 0.000 2.416 115 G HA2 0.464 4.580 3.960 0.260 0.000 0.329 115 G HA3 0.464 4.580 3.960 0.260 0.000 0.329 115 G C -1.640 173.456 174.900 0.327 0.000 1.173 115 G CA -0.510 44.718 45.100 0.214 0.000 0.929 115 G HN 0.398 nan 8.290 nan 0.000 0.475 116 F N 2.790 122.777 119.950 0.061 0.000 2.434 116 F HA 0.423 5.104 4.527 0.257 0.000 0.367 116 F C -0.201 175.570 175.800 -0.048 0.000 1.093 116 F CA -0.922 57.065 58.000 -0.023 0.000 1.085 116 F CB 0.867 39.825 39.000 -0.069 0.000 1.322 116 F HN 0.544 nan 8.300 nan 0.000 0.452 117 H N 5.946 124.956 119.070 -0.100 0.000 2.661 117 H HA 0.403 5.114 4.556 0.260 0.000 0.290 117 H C -1.051 174.157 175.328 -0.201 0.000 1.082 117 H CA -0.736 55.248 56.048 -0.108 0.000 1.234 117 H CB 1.211 30.929 29.762 -0.073 0.000 1.387 117 H HN 0.387 nan 8.280 nan 0.000 0.476 118 V N 6.302 126.163 119.914 -0.088 0.000 2.338 118 V HA -0.054 4.222 4.120 0.260 0.000 0.255 118 V C 0.467 176.449 176.094 -0.187 0.000 1.082 118 V CA -0.379 61.799 62.300 -0.204 0.000 0.951 118 V CB 0.213 31.930 31.823 -0.176 0.000 1.102 118 V HN 0.790 nan 8.190 nan 0.000 0.489 119 E N 4.592 124.646 120.200 -0.243 0.000 2.757 119 E HA 0.216 4.722 4.350 0.260 0.000 0.238 119 E C 1.156 177.761 176.600 0.008 0.000 1.057 119 E CA 0.994 57.264 56.400 -0.217 0.000 0.952 119 E CB -0.369 29.223 29.700 -0.181 0.000 0.934 119 E HN 0.929 nan 8.360 nan 0.000 0.518 120 G N 2.983 111.783 108.800 -0.000 0.000 2.192 120 G HA2 -0.225 3.892 3.960 0.260 0.000 0.193 120 G HA3 -0.225 3.892 3.960 0.260 0.000 0.193 120 G C 0.271 175.249 174.900 0.130 0.000 0.999 120 G CA 0.116 45.277 45.100 0.102 0.000 0.659 120 G HN 0.979 nan 8.290 nan 0.000 0.503 121 T N -2.951 111.605 114.554 0.003 0.000 2.724 121 T HA 0.548 5.054 4.350 0.260 0.000 0.274 121 T C 0.650 175.283 174.700 -0.113 0.000 0.984 121 T CA 0.036 62.045 62.100 -0.151 0.000 1.024 121 T CB 1.163 69.637 68.868 -0.657 0.000 1.320 121 T HN -0.003 nan 8.240 nan 0.000 0.555 122 N N -0.463 118.141 118.700 -0.161 0.000 2.268 122 N HA 0.252 5.148 4.740 0.260 0.000 0.204 122 N C -0.368 175.077 175.510 -0.109 0.000 1.124 122 N CA -0.097 52.917 53.050 -0.060 0.000 0.838 122 N CB -0.048 38.446 38.487 0.012 0.000 0.994 122 N HN 0.480 nan 8.380 nan 0.000 0.489 123 I N 1.553 121.979 120.570 -0.239 0.000 2.363 123 I HA 0.092 4.418 4.170 0.260 0.000 0.292 123 I C -0.107 176.018 176.117 0.014 0.000 1.075 123 I CA -0.050 61.138 61.300 -0.186 0.000 1.333 123 I CB 0.152 37.943 38.000 -0.349 0.000 1.415 123 I HN 0.020 nan 8.210 nan 0.000 0.502 124 N N 6.171 124.867 118.700 -0.008 0.000 2.616 124 N HA 0.496 5.392 4.740 0.260 0.000 0.281 124 N C -1.960 173.518 175.510 -0.052 0.000 1.145 124 N CA -0.339 52.689 53.050 -0.036 0.000 0.919 124 N CB 1.969 40.358 38.487 -0.164 0.000 1.509 124 N HN 0.338 nan 8.380 nan 0.000 0.537 125 V N 2.781 122.688 119.914 -0.011 0.000 2.851 125 V HA 0.340 4.616 4.120 0.260 0.000 0.290 125 V C -1.055 175.046 176.094 0.012 0.000 1.330 125 V CA -0.658 61.629 62.300 -0.022 0.000 0.944 125 V CB 1.676 33.463 31.823 -0.061 0.000 1.090 125 V HN 0.563 nan 8.190 nan 0.000 0.436 126 E N 3.688 123.883 120.200 -0.008 0.000 2.415 126 E HA 0.328 4.834 4.350 0.260 0.000 0.262 126 E C -0.685 175.919 176.600 0.007 0.000 1.038 126 E CA 0.073 56.475 56.400 0.004 0.000 0.921 126 E CB 1.772 31.461 29.700 -0.018 0.000 0.950 126 E HN 0.539 nan 8.360 nan 0.000 0.438 127 V N 4.426 124.356 119.914 0.027 0.000 2.380 127 V HA 0.159 4.436 4.120 0.260 0.000 0.286 127 V C -0.574 175.506 176.094 -0.024 0.000 1.015 127 V CA -0.845 61.465 62.300 0.016 0.000 0.834 127 V CB 1.131 33.013 31.823 0.100 0.000 1.009 127 V HN 0.358 nan 8.190 nan 0.000 0.428 128 L N 6.884 128.077 121.223 -0.050 0.000 2.295 128 L HA 0.530 5.027 4.340 0.260 0.000 0.285 128 L C -2.220 174.600 176.870 -0.082 0.000 1.035 128 L CA -2.626 52.173 54.840 -0.069 0.000 0.806 128 L CB 1.131 43.155 42.059 -0.057 0.000 1.214 128 L HN 0.355 nan 8.230 nan 0.000 0.426 129 P HA 0.167 nan 4.420 nan 0.000 0.260 129 P C 0.840 178.096 177.300 -0.073 0.000 1.207 129 P CA 0.715 63.763 63.100 -0.088 0.000 0.780 129 P CB 0.821 32.469 31.700 -0.086 0.000 0.789 130 G N 2.385 111.137 108.800 -0.078 0.000 2.545 130 G HA2 -0.131 3.985 3.960 0.260 0.000 0.195 130 G HA3 -0.131 3.985 3.960 0.260 0.000 0.195 130 G C 0.020 174.887 174.900 -0.056 0.000 1.009 130 G CA -0.315 44.751 45.100 -0.056 0.000 0.703 130 G HN 0.506 nan 8.290 nan 0.000 0.479 131 E N -0.590 119.564 120.200 -0.077 0.000 2.393 131 E HA 0.703 5.209 4.350 0.260 0.000 0.265 131 E C -0.785 175.760 176.600 -0.091 0.000 0.941 131 E CA -0.610 55.754 56.400 -0.060 0.000 0.801 131 E CB 2.251 31.926 29.700 -0.042 0.000 1.313 131 E HN 0.275 nan 8.360 nan 0.000 0.435 132 V N 1.788 121.680 119.914 -0.037 0.000 2.284 132 V HA 0.192 4.468 4.120 0.260 0.000 0.274 132 V C -0.319 175.768 176.094 -0.012 0.000 1.023 132 V CA -0.647 61.639 62.300 -0.023 0.000 0.808 132 V CB 1.098 32.993 31.823 0.120 0.000 1.035 132 V HN 0.465 nan 8.190 nan 0.000 0.445 133 S N 3.545 119.217 115.700 -0.046 0.000 2.466 133 S HA 0.249 4.876 4.470 0.260 0.000 0.286 133 S C 0.495 175.066 174.600 -0.048 0.000 1.221 133 S CA -0.008 58.161 58.200 -0.051 0.000 1.091 133 S CB 0.183 63.340 63.200 -0.071 0.000 0.956 133 S HN 0.758 nan 8.310 nan 0.000 0.501 134 T N 3.898 118.435 114.554 -0.028 0.000 2.791 134 T HA 0.550 5.056 4.350 0.260 0.000 0.288 134 T C -0.139 174.556 174.700 -0.008 0.000 0.999 134 T CA -0.643 61.448 62.100 -0.015 0.000 0.952 134 T CB 0.754 69.621 68.868 -0.003 0.000 0.938 134 T HN 0.463 nan 8.240 nan 0.000 0.444 135 V N 1.925 121.849 119.914 0.016 0.000 2.876 135 V HA 0.767 5.043 4.120 0.260 0.000 0.312 135 V C -0.602 175.578 176.094 0.143 0.000 1.085 135 V CA -1.567 60.764 62.300 0.050 0.000 0.945 135 V CB 2.054 33.879 31.823 0.004 0.000 1.017 135 V HN 0.883 nan 8.190 nan 0.000 0.428 136 R N 2.461 123.037 120.500 0.125 0.000 2.494 136 R HA 0.776 5.272 4.340 0.260 0.000 0.305 136 R C -1.785 174.643 176.300 0.213 0.000 0.959 136 R CA -0.631 55.565 56.100 0.161 0.000 0.864 136 R CB 1.971 32.314 30.300 0.073 0.000 1.159 136 R HN 0.879 nan 8.270 nan 0.000 0.446 137 Y N 0.518 120.868 120.300 0.083 0.000 2.562 137 Y HA 0.333 5.039 4.550 0.260 0.000 0.345 137 Y C -1.151 174.697 175.900 -0.088 0.000 1.045 137 Y CA -0.636 57.425 58.100 -0.064 0.000 1.028 137 Y CB 3.031 41.362 38.460 -0.214 0.000 1.297 137 Y HN 0.653 nan 8.280 nan 0.000 0.463 138 T N 6.301 120.326 114.554 -0.882 0.000 3.155 138 T HA 0.300 4.806 4.350 0.260 0.000 0.384 138 T C -1.091 173.323 174.700 -0.477 0.000 1.351 138 T CA -0.380 61.463 62.100 -0.427 0.000 1.198 138 T CB -0.869 67.843 68.868 -0.261 0.000 1.106 138 T HN 0.363 nan 8.240 nan 0.000 0.564 139 F N 3.534 123.466 119.950 -0.030 0.000 2.531 139 F HA 0.107 4.786 4.527 0.252 0.000 0.340 139 F C 1.258 177.091 175.800 0.056 0.000 1.247 139 F CA -0.768 57.295 58.000 0.106 0.000 1.027 139 F CB -0.248 38.814 39.000 0.103 0.000 1.241 139 F HN 0.329 nan 8.300 nan 0.000 0.622 140 K N 3.374 123.857 120.400 0.138 0.000 2.333 140 K HA 0.475 4.951 4.320 0.260 0.000 0.241 140 K C -0.141 176.571 176.600 0.187 0.000 1.193 140 K CA -0.530 55.830 56.287 0.122 0.000 1.142 140 K CB 0.608 33.131 32.500 0.038 0.000 1.731 140 K HN 0.565 nan 8.250 nan 0.000 0.344 141 R N 1.722 122.371 120.500 0.248 0.000 6.649 141 R HA 0.028 4.524 4.340 0.260 0.000 0.266 141 R C -3.085 173.391 176.300 0.293 0.000 0.851 141 R CA -0.725 55.516 56.100 0.234 0.000 1.706 141 R CB 0.713 31.150 30.300 0.229 0.000 1.206 141 R HN 0.375 nan 8.270 nan 0.000 0.797 142 P HA 0.388 nan 4.420 nan 0.000 0.270 142 P C -0.107 177.274 177.300 0.136 0.000 1.223 142 P CA 0.324 63.523 63.100 0.165 0.000 0.785 142 P CB 1.085 32.836 31.700 0.086 0.000 0.923 143 G N 0.040 108.910 108.800 0.116 0.000 2.336 143 G HA2 0.277 4.393 3.960 0.260 0.000 0.300 143 G HA3 0.277 4.393 3.960 0.260 0.000 0.300 143 G C -1.556 173.367 174.900 0.039 0.000 1.375 143 G CA -0.668 44.416 45.100 -0.026 0.000 0.885 143 G HN 0.702 nan 8.290 nan 0.000 0.599 144 E N 0.274 120.455 120.200 -0.032 0.000 2.174 144 E HA 0.540 5.047 4.350 0.260 0.000 0.282 144 E C -1.296 175.290 176.600 -0.023 0.000 0.992 144 E CA -0.496 55.925 56.400 0.035 0.000 0.803 144 E CB 1.394 31.101 29.700 0.011 0.000 1.090 144 E HN 0.391 nan 8.360 nan 0.000 0.396 145 Y N 1.792 122.065 120.300 -0.044 0.000 2.432 145 Y HA 0.393 5.100 4.550 0.262 0.000 0.322 145 Y C 0.705 176.563 175.900 -0.070 0.000 1.246 145 Y CA -0.956 57.121 58.100 -0.037 0.000 1.268 145 Y CB 1.225 39.683 38.460 -0.003 0.000 1.276 145 Y HN 0.471 nan 8.280 nan 0.000 0.499 146 R N 2.387 122.928 120.500 0.069 0.000 2.288 146 R HA 0.433 4.929 4.340 0.260 0.000 0.326 146 R C -1.155 175.076 176.300 -0.115 0.000 0.959 146 R CA -0.484 55.619 56.100 0.005 0.000 0.834 146 R CB 0.241 30.569 30.300 0.047 0.000 1.157 146 R HN 0.603 nan 8.270 nan 0.000 0.470 147 I N 6.397 126.816 120.570 -0.250 0.000 2.668 147 I HA 0.027 4.353 4.170 0.260 0.000 0.285 147 I C 0.327 176.280 176.117 -0.273 0.000 1.168 147 I CA 0.458 61.422 61.300 -0.561 0.000 1.424 147 I CB 0.242 37.525 38.000 -1.195 0.000 1.377 147 I HN 0.578 nan 8.210 nan 0.000 0.560 148 I N 6.214 126.618 120.570 -0.276 0.000 2.389 148 I HA 0.192 4.519 4.170 0.260 0.000 0.288 148 I C 0.105 176.174 176.117 -0.081 0.000 0.999 148 I CA -0.441 60.705 61.300 -0.256 0.000 1.129 148 I CB 2.008 39.868 38.000 -0.232 0.000 1.288 148 I HN 0.607 nan 8.210 nan 0.000 0.444 149 C N 6.786 126.037 119.300 -0.082 0.000 2.576 149 C HA 0.284 4.900 4.460 0.260 0.000 0.401 149 C C 0.769 175.872 174.990 0.189 0.000 1.314 149 C CA -0.141 58.929 59.018 0.087 0.000 1.855 149 C CB -0.845 26.912 27.740 0.028 0.000 2.537 149 C HN 0.932 nan 8.230 nan 0.000 0.578 150 N N 2.763 121.599 118.700 0.227 0.000 2.536 150 N HA 0.245 5.141 4.740 0.260 0.000 0.286 150 N C -0.955 174.612 175.510 0.095 0.000 1.577 150 N CA -0.144 53.028 53.050 0.203 0.000 0.883 150 N CB 0.167 38.727 38.487 0.121 0.000 1.390 150 N HN 0.697 nan 8.380 nan 0.000 0.491 151 Q N 0.489 120.284 119.800 -0.009 0.000 2.605 151 Q HA 0.183 4.679 4.340 0.260 0.000 0.228 151 Q C -1.962 173.857 176.000 -0.302 0.000 0.805 151 Q CA -0.542 55.204 55.803 -0.095 0.000 0.894 151 Q CB 0.020 28.755 28.738 -0.005 0.000 1.469 151 Q HN 0.253 nan 8.270 nan 0.000 0.445 152 Y N 3.641 123.630 120.300 -0.519 0.000 2.954 152 Y HA -0.036 4.670 4.550 0.261 0.000 0.351 152 Y C 0.423 176.205 175.900 -0.197 0.000 1.282 152 Y CA 1.349 59.161 58.100 -0.481 0.000 1.614 152 Y CB 0.264 38.585 38.460 -0.232 0.000 1.183 152 Y HN 0.756 nan 8.280 nan 0.000 0.566 153 C N 4.921 123.756 119.300 -0.774 0.000 2.887 153 C HA 0.774 5.391 4.460 0.260 0.000 0.240 153 C C 0.812 175.553 174.990 -0.414 0.000 1.872 153 C CA -0.506 58.233 59.018 -0.465 0.000 1.626 153 C CB -1.133 26.695 27.740 0.147 0.000 3.115 153 C HN 1.488 nan 8.230 nan 0.000 0.488 154 G N 1.530 109.571 108.800 -1.264 0.000 2.782 154 G HA2 -0.182 3.934 3.960 0.260 0.000 0.228 154 G HA3 -0.182 3.934 3.960 0.260 0.000 0.228 154 G C 0.271 175.100 174.900 -0.119 0.000 1.372 154 G CA -0.209 44.649 45.100 -0.403 0.000 0.862 154 G HN 0.672 nan 8.290 nan 0.000 0.547 155 L N 0.814 122.036 121.223 -0.002 0.000 2.263 155 L HA -0.045 4.451 4.340 0.260 0.000 0.216 155 L C 3.046 179.618 176.870 -0.497 0.000 1.111 155 L CA 1.918 56.688 54.840 -0.116 0.000 0.773 155 L CB -1.175 40.866 42.059 -0.031 0.000 0.906 155 L HN 0.863 nan 8.230 nan 0.000 0.439 156 G N -0.535 107.403 108.800 -1.437 0.000 2.470 156 G HA2 -0.318 3.799 3.960 0.260 0.000 0.220 156 G HA3 -0.318 3.799 3.960 0.260 0.000 0.220 156 G C 1.290 175.638 174.900 -0.921 0.000 1.121 156 G CA 0.927 44.697 45.100 -2.217 0.000 0.766 156 G HN 0.478 nan 8.290 nan 0.000 0.553 157 H N 1.535 120.248 119.070 -0.594 0.000 2.289 157 H HA -0.204 4.508 4.556 0.260 0.000 0.296 157 H C 2.625 177.859 175.328 -0.156 0.000 1.091 157 H CA 2.305 58.205 56.048 -0.245 0.000 1.274 157 H CB -0.132 29.567 29.762 -0.104 0.000 1.364 157 H HN 0.422 nan 8.280 nan 0.000 0.490 158 Q N 0.314 119.883 119.800 -0.385 0.000 2.443 158 Q HA -0.168 4.329 4.340 0.260 0.000 0.213 158 Q C 0.818 176.789 176.000 -0.049 0.000 0.982 158 Q CA 1.888 57.501 55.803 -0.317 0.000 0.894 158 Q CB -0.649 28.020 28.738 -0.115 0.000 0.947 158 Q HN 0.641 nan 8.270 nan 0.000 0.480 159 N N -0.492 118.178 118.700 -0.051 0.000 2.236 159 N HA 0.205 5.101 4.740 0.260 0.000 0.196 159 N C -0.131 175.537 175.510 0.263 0.000 1.114 159 N CA -0.167 52.984 53.050 0.168 0.000 0.859 159 N CB 0.378 38.858 38.487 -0.011 0.000 0.982 159 N HN 0.160 nan 8.380 nan 0.000 0.493 160 M N 1.844 121.418 119.600 -0.044 0.000 2.557 160 M HA 0.221 4.857 4.480 0.260 0.000 0.328 160 M C -1.500 174.716 176.300 -0.139 0.000 1.423 160 M CA 0.130 55.355 55.300 -0.125 0.000 1.418 160 M CB -0.249 32.189 32.600 -0.270 0.000 1.381 160 M HN -0.135 nan 8.290 nan 0.000 0.467 161 F N 1.898 121.810 119.950 -0.063 0.000 2.563 161 F HA 0.838 5.521 4.527 0.259 0.000 0.316 161 F C 0.594 176.509 175.800 0.192 0.000 1.076 161 F CA -0.970 57.073 58.000 0.072 0.000 0.921 161 F CB 1.617 40.614 39.000 -0.004 0.000 1.209 161 F HN 0.465 nan 8.300 nan 0.000 0.462 162 G N -0.286 108.767 108.800 0.420 0.000 3.108 162 G HA2 0.685 4.802 3.960 0.260 0.000 0.268 162 G HA3 0.685 4.802 3.960 0.260 0.000 0.268 162 G C -1.567 173.354 174.900 0.035 0.000 1.361 162 G CA -0.821 44.427 45.100 0.247 0.000 1.047 162 G HN 0.515 nan 8.290 nan 0.000 0.540 163 T N 0.342 114.903 114.554 0.011 0.000 2.928 163 T HA 0.486 4.993 4.350 0.260 0.000 0.296 163 T C -0.546 174.148 174.700 -0.010 0.000 1.000 163 T CA -0.082 62.019 62.100 0.000 0.000 0.989 163 T CB 1.350 70.238 68.868 0.033 0.000 1.005 163 T HN 0.358 nan 8.240 nan 0.000 0.442 164 I N 2.630 123.193 120.570 -0.012 0.000 2.498 164 I HA 0.577 4.904 4.170 0.260 0.000 0.301 164 I C -0.530 175.602 176.117 0.024 0.000 0.984 164 I CA -0.943 60.342 61.300 -0.025 0.000 1.204 164 I CB 1.694 39.612 38.000 -0.137 0.000 1.362 164 I HN 0.303 nan 8.210 nan 0.000 0.471 165 V N 6.351 126.249 119.914 -0.027 0.000 2.419 165 V HA 0.306 4.582 4.120 0.260 0.000 0.287 165 V C -0.298 175.757 176.094 -0.066 0.000 1.017 165 V CA -0.809 61.490 62.300 -0.002 0.000 0.844 165 V CB 1.402 33.221 31.823 -0.006 0.000 1.011 165 V HN 0.487 nan 8.190 nan 0.000 0.429 166 V N 4.948 124.842 119.914 -0.033 0.000 2.394 166 V HA 0.708 4.984 4.120 0.260 0.000 0.282 166 V C -0.064 176.041 176.094 0.019 0.000 1.031 166 V CA -0.357 61.903 62.300 -0.066 0.000 0.881 166 V CB 1.405 33.170 31.823 -0.097 0.000 0.982 166 V HN 0.969 nan 8.190 nan 0.000 0.451 167 K N 3.971 124.365 120.400 -0.011 0.000 2.166 167 K HA 0.683 5.160 4.320 0.260 0.000 0.245 167 K C -0.302 176.307 176.600 0.015 0.000 0.967 167 K CA -0.770 55.517 56.287 -0.001 0.000 0.863 167 K CB 1.988 34.472 32.500 -0.026 0.000 1.107 167 K HN 0.717 nan 8.250 nan 0.000 0.436 168 E N 0.000 120.211 120.200 0.019 0.000 2.725 168 E HA 0.000 4.506 4.350 0.260 0.000 0.291 168 E CA 0.000 56.417 56.400 0.029 0.000 0.976 168 E CB 0.000 29.715 29.700 0.025 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440