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 3ab4_1_H DATA FIRST_RESID 6 DATA SEQUENCE LTGVATDKSE AKVTVLGISD KPGEAAKVFR ALADAEINID MVLQNVFSVE DATA SEQUENCE DGTTDITFTC PRSDGRRAME ILKKLQVQGN WTNVLYDDQV GKVSLVGAGM DATA SEQUENCE KXXPGVTAEF MEALRDVNVN IELISTSEIR ISVLIREDDL DAAARALHEQ DATA SEQUENCE FQL 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.851 176.870 -0.032 0.000 1.165 6 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 6 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 7 T N -1.265 113.271 114.554 -0.030 0.000 2.969 7 T HA 0.454 4.804 4.350 -0.000 0.000 0.250 7 T C 0.713 175.421 174.700 0.012 0.000 1.021 7 T CA 0.535 62.634 62.100 -0.002 0.000 1.003 7 T CB 1.444 70.310 68.868 -0.003 0.000 1.040 7 T HN 0.615 nan 8.240 nan 0.000 0.492 8 G N 0.959 109.760 108.800 0.001 0.000 2.451 8 G HA2 0.491 4.450 3.960 -0.000 0.000 0.292 8 G HA3 0.491 4.450 3.960 -0.000 0.000 0.292 8 G C -1.986 172.922 174.900 0.014 0.000 1.427 8 G CA -0.298 44.821 45.100 0.031 0.000 0.792 8 G HN 0.505 nan 8.290 nan 0.000 0.498 9 V N -2.098 117.841 119.914 0.042 0.000 2.531 9 V HA 0.943 5.063 4.120 -0.000 0.000 0.301 9 V C 0.126 176.240 176.094 0.032 0.000 1.034 9 V CA -0.175 62.129 62.300 0.007 0.000 0.865 9 V CB 0.985 32.752 31.823 -0.094 0.000 0.995 9 V HN 2.090 nan 8.190 nan 0.000 0.424 10 A N 4.136 126.973 122.820 0.029 0.000 2.320 10 A HA 1.016 5.336 4.320 -0.000 0.000 0.334 10 A C 0.263 177.866 177.584 0.031 0.000 1.147 10 A CA -0.110 51.948 52.037 0.035 0.000 0.820 10 A CB 1.720 20.737 19.000 0.029 0.000 1.218 10 A HN 1.711 nan 8.150 nan 0.000 0.482 11 T N -1.095 113.478 114.554 0.033 0.000 2.900 11 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 11 T C -1.546 173.170 174.700 0.027 0.000 1.044 11 T CA -0.632 61.485 62.100 0.028 0.000 0.995 11 T CB 1.959 70.843 68.868 0.027 0.000 1.072 11 T HN 0.557 nan 8.240 nan 0.000 0.473 12 D N 0.247 120.661 120.400 0.023 0.000 2.936 12 D HA 0.499 5.139 4.640 -0.000 0.000 0.238 12 D C -0.207 176.102 176.300 0.015 0.000 1.248 12 D CA -0.545 53.467 54.000 0.020 0.000 0.903 12 D CB 1.820 42.633 40.800 0.021 0.000 1.544 12 D HN 0.819 nan 8.370 nan 0.000 0.543 13 K N 0.769 121.177 120.400 0.014 0.000 2.537 13 K HA 0.216 4.535 4.320 -0.000 0.000 0.206 13 K C 1.005 177.611 176.600 0.010 0.000 1.041 13 K CA 0.407 56.699 56.287 0.008 0.000 1.090 13 K CB -0.185 32.320 32.500 0.008 0.000 0.833 13 K HN 0.399 nan 8.250 nan 0.000 0.493 14 S N -0.985 114.724 115.700 0.015 0.000 2.540 14 S HA 0.182 4.652 4.470 -0.000 0.000 0.218 14 S C 0.100 174.716 174.600 0.028 0.000 0.977 14 S CA -0.294 57.920 58.200 0.022 0.000 0.918 14 S CB 0.021 63.236 63.200 0.025 0.000 0.806 14 S HN 0.575 nan 8.310 nan 0.000 0.496 15 E N 0.752 120.964 120.200 0.020 0.000 2.221 15 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 15 E C -0.962 175.640 176.600 0.002 0.000 0.933 15 E CA -0.892 55.524 56.400 0.026 0.000 0.809 15 E CB 2.126 31.843 29.700 0.028 0.000 1.190 15 E HN 0.362 nan 8.360 nan 0.000 0.406 16 A N 2.155 124.988 122.820 0.021 0.000 2.325 16 A HA 0.452 4.772 4.320 -0.000 0.000 0.333 16 A C -0.533 177.012 177.584 -0.065 0.000 1.155 16 A CA -0.579 51.436 52.037 -0.036 0.000 0.814 16 A CB 1.004 20.067 19.000 0.105 0.000 1.206 16 A HN 0.505 nan 8.150 nan 0.000 0.482 17 K N 1.014 121.318 120.400 -0.160 0.000 2.164 17 K HA 0.617 4.937 4.320 -0.000 0.000 0.258 17 K C -1.268 175.178 176.600 -0.257 0.000 0.951 17 K CA -0.457 55.712 56.287 -0.197 0.000 0.844 17 K CB 1.630 34.036 32.500 -0.157 0.000 1.099 17 K HN 0.778 nan 8.250 nan 0.000 0.435 18 V N 1.917 121.550 119.914 -0.468 0.000 2.709 18 V HA 0.576 4.695 4.120 -0.000 0.000 0.308 18 V C -1.452 174.368 176.094 -0.457 0.000 1.062 18 V CA -0.171 61.857 62.300 -0.453 0.000 0.901 18 V CB 2.126 33.623 31.823 -0.543 0.000 1.003 18 V HN 0.834 nan 8.190 nan 0.000 0.425 19 T N 5.556 119.964 114.554 -0.242 0.000 2.812 19 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 19 T C -0.702 173.900 174.700 -0.164 0.000 0.990 19 T CA -0.314 61.684 62.100 -0.169 0.000 0.960 19 T CB 1.475 70.281 68.868 -0.104 0.000 0.948 19 T HN 0.709 nan 8.240 nan 0.000 0.438 20 V N 5.491 125.291 119.914 -0.190 0.000 2.370 20 V HA 0.473 4.593 4.120 -0.000 0.000 0.279 20 V C -0.144 175.868 176.094 -0.136 0.000 1.029 20 V CA -0.672 61.456 62.300 -0.286 0.000 0.870 20 V CB 0.976 32.461 31.823 -0.564 0.000 0.984 20 V HN 0.702 nan 8.190 nan 0.000 0.451 21 L N 3.560 124.754 121.223 -0.048 0.000 2.334 21 L HA 0.757 5.097 4.340 -0.000 0.000 0.272 21 L C 1.106 178.032 176.870 0.094 0.000 1.020 21 L CA -0.422 54.430 54.840 0.020 0.000 0.812 21 L CB 1.595 43.667 42.059 0.022 0.000 1.264 21 L HN 0.843 nan 8.230 nan 0.000 0.439 22 G N 2.362 111.203 108.800 0.069 0.000 2.256 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.272 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.272 22 G C -0.548 174.432 174.900 0.132 0.000 1.076 22 G CA -0.423 44.727 45.100 0.083 0.000 0.882 22 G HN 0.276 nan 8.290 nan 0.000 0.497 23 I N 1.097 121.745 120.570 0.130 0.000 2.396 23 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 23 I C 1.016 177.213 176.117 0.132 0.000 0.999 23 I CA -0.433 60.964 61.300 0.163 0.000 1.310 23 I CB 1.714 39.801 38.000 0.144 0.000 1.404 23 I HN 0.119 nan 8.210 nan 0.000 0.496 24 S N 4.019 119.799 115.700 0.133 0.000 2.510 24 S HA 0.018 4.488 4.470 -0.000 0.000 0.279 24 S C 0.253 174.943 174.600 0.149 0.000 1.284 24 S CA -0.334 57.944 58.200 0.130 0.000 1.059 24 S CB 0.018 63.279 63.200 0.101 0.000 0.901 24 S HN 0.497 nan 8.310 nan 0.000 0.491 25 D N 3.503 124.026 120.400 0.205 0.000 2.671 25 D HA 0.112 4.751 4.640 -0.000 0.000 0.228 25 D C 0.122 176.486 176.300 0.107 0.000 1.102 25 D CA -0.060 54.056 54.000 0.195 0.000 1.044 25 D CB -0.473 40.528 40.800 0.335 0.000 1.113 25 D HN 0.590 nan 8.370 nan 0.000 0.480 26 K N -0.139 120.314 120.400 0.089 0.000 2.512 26 K HA 0.675 4.995 4.320 -0.000 0.000 0.263 26 K C -3.035 173.600 176.600 0.058 0.000 0.966 26 K CA -2.027 54.294 56.287 0.057 0.000 0.851 26 K CB 0.945 33.477 32.500 0.053 0.000 1.395 26 K HN -0.256 nan 8.250 nan 0.000 0.440 27 P HA 0.100 nan 4.420 nan 0.000 0.266 27 P C 0.364 177.695 177.300 0.052 0.000 1.215 27 P CA 0.984 64.110 63.100 0.044 0.000 0.763 27 P CB 0.673 32.391 31.700 0.029 0.000 0.806 28 G N 2.814 111.653 108.800 0.064 0.000 2.255 28 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.196 28 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.196 28 G C 1.040 175.993 174.900 0.089 0.000 0.998 28 G CA -0.333 44.808 45.100 0.069 0.000 0.656 28 G HN 0.457 nan 8.290 nan 0.000 0.490 29 E N 0.798 121.058 120.200 0.100 0.000 2.112 29 E HA 0.127 4.477 4.350 -0.000 0.000 0.190 29 E C 2.834 179.512 176.600 0.130 0.000 0.979 29 E CA 1.251 57.725 56.400 0.125 0.000 0.814 29 E CB -0.490 29.288 29.700 0.130 0.000 0.762 29 E HN 0.738 nan 8.360 nan 0.000 0.460 30 A N 2.011 124.915 122.820 0.139 0.000 1.883 30 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 30 A C 2.487 180.197 177.584 0.211 0.000 1.186 30 A CA 2.360 54.514 52.037 0.195 0.000 0.624 30 A CB -0.756 18.418 19.000 0.291 0.000 0.822 30 A HN 0.273 nan 8.150 nan 0.000 0.444 31 A N -0.197 122.738 122.820 0.192 0.000 1.917 31 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 31 A C 2.091 179.746 177.584 0.119 0.000 1.182 31 A CA 2.092 54.233 52.037 0.173 0.000 0.633 31 A CB -0.526 18.542 19.000 0.114 0.000 0.819 31 A HN 0.599 nan 8.150 nan 0.000 0.448 32 K N -0.615 119.849 120.400 0.106 0.000 2.032 32 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 32 K C 1.889 178.546 176.600 0.094 0.000 1.048 32 K CA 1.585 57.950 56.287 0.130 0.000 0.927 32 K CB -0.461 32.159 32.500 0.200 0.000 0.712 32 K HN 0.325 nan 8.250 nan 0.000 0.441 33 V N 0.666 120.529 119.914 -0.085 0.000 2.261 33 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 33 V C 1.908 177.707 176.094 -0.492 0.000 1.047 33 V CA 1.769 63.795 62.300 -0.456 0.000 1.015 33 V CB -0.500 30.751 31.823 -0.953 0.000 0.642 33 V HN 0.174 nan 8.190 nan 0.000 0.446 34 F N -0.718 119.188 119.950 -0.073 0.000 2.710 34 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 34 F C 2.414 178.168 175.800 -0.076 0.000 1.137 34 F CA 0.392 58.317 58.000 -0.125 0.000 1.444 34 F CB -0.489 38.438 39.000 -0.122 0.000 1.111 34 F HN -0.069 nan 8.300 nan 0.000 0.580 35 R N 0.630 121.181 120.500 0.085 0.000 2.075 35 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 35 R C 2.399 178.718 176.300 0.033 0.000 1.126 35 R CA 1.186 57.321 56.100 0.058 0.000 0.963 35 R CB -0.890 29.446 30.300 0.060 0.000 0.858 35 R HN 0.315 nan 8.270 nan 0.000 0.435 36 A N 1.385 124.221 122.820 0.027 0.000 1.851 36 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 36 A C 2.111 179.696 177.584 0.002 0.000 1.195 36 A CA 1.278 53.334 52.037 0.031 0.000 0.622 36 A CB -0.661 18.380 19.000 0.069 0.000 0.831 36 A HN 0.140 nan 8.150 nan 0.000 0.444 37 L N -0.359 120.839 121.223 -0.042 0.000 2.043 37 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 37 L C 3.007 179.857 176.870 -0.033 0.000 1.075 37 L CA 2.015 56.816 54.840 -0.065 0.000 0.752 37 L CB -1.532 40.413 42.059 -0.191 0.000 0.891 37 L HN 0.450 nan 8.230 nan 0.000 0.432 38 A N -0.846 121.966 122.820 -0.014 0.000 1.933 38 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 38 A C 1.986 179.571 177.584 0.002 0.000 1.175 38 A CA 1.704 53.739 52.037 -0.003 0.000 0.628 38 A CB -0.568 18.438 19.000 0.010 0.000 0.814 38 A HN 0.386 nan 8.150 nan 0.000 0.444 39 D N -0.024 120.381 120.400 0.008 0.000 2.264 39 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 39 D C 1.776 178.082 176.300 0.009 0.000 0.966 39 D CA 1.224 55.230 54.000 0.010 0.000 0.864 39 D CB -0.194 40.615 40.800 0.015 0.000 0.933 39 D HN 0.440 nan 8.370 nan 0.000 0.499 40 A N 0.195 123.019 122.820 0.007 0.000 2.251 40 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 40 A C 0.540 178.128 177.584 0.007 0.000 1.187 40 A CA 0.107 52.149 52.037 0.008 0.000 0.823 40 A CB -0.337 18.669 19.000 0.011 0.000 0.846 40 A HN 0.184 nan 8.150 nan 0.000 0.486 41 E N -0.510 119.691 120.200 0.003 0.000 2.586 41 E HA -0.164 4.186 4.350 -0.000 0.000 0.259 41 E C -0.548 176.054 176.600 0.003 0.000 1.107 41 E CA 0.399 56.800 56.400 0.002 0.000 0.754 41 E CB -1.390 28.313 29.700 0.005 0.000 1.335 41 E HN 0.561 nan 8.360 nan 0.000 0.411 42 I N 1.452 122.021 120.570 -0.001 0.000 2.371 42 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 42 I C 0.926 177.037 176.117 -0.010 0.000 1.028 42 I CA 0.105 61.407 61.300 0.004 0.000 1.345 42 I CB 0.758 38.761 38.000 0.005 0.000 1.407 42 I HN 0.128 nan 8.210 nan 0.000 0.501 43 N N 7.142 125.846 118.700 0.007 0.000 2.444 43 N HA 0.385 5.125 4.740 -0.000 0.000 0.271 43 N C -0.826 174.691 175.510 0.010 0.000 1.069 43 N CA -0.453 52.597 53.050 0.001 0.000 0.965 43 N CB 1.157 39.650 38.487 0.009 0.000 1.092 43 N HN 0.441 nan 8.380 nan 0.000 0.476 44 I N 1.991 122.549 120.570 -0.020 0.000 2.498 44 I HA 0.154 4.324 4.170 -0.000 0.000 0.301 44 I C 0.753 176.878 176.117 0.014 0.000 0.984 44 I CA -0.544 60.752 61.300 -0.006 0.000 1.204 44 I CB 1.791 39.728 38.000 -0.104 0.000 1.362 44 I HN 0.621 nan 8.210 nan 0.000 0.471 45 D N 3.818 124.256 120.400 0.063 0.000 2.970 45 D HA 0.272 4.912 4.640 -0.000 0.000 0.236 45 D C 0.231 176.555 176.300 0.040 0.000 1.415 45 D CA 0.234 54.258 54.000 0.040 0.000 1.279 45 D CB 0.315 41.145 40.800 0.050 0.000 0.932 45 D HN 0.280 nan 8.370 nan 0.000 0.216 46 M N 1.050 120.692 119.600 0.069 0.000 2.228 46 M HA 0.327 4.807 4.480 -0.000 0.000 0.351 46 M C -0.703 175.659 176.300 0.104 0.000 1.233 46 M CA -0.232 55.102 55.300 0.056 0.000 1.129 46 M CB 1.630 34.258 32.600 0.047 0.000 1.604 46 M HN -0.051 nan 8.290 nan 0.000 0.457 47 V N 4.643 124.588 119.914 0.052 0.000 2.735 47 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 47 V C -0.676 175.454 176.094 0.060 0.000 1.061 47 V CA -0.796 61.555 62.300 0.086 0.000 0.913 47 V CB 2.347 34.138 31.823 -0.054 0.000 1.005 47 V HN 0.815 nan 8.190 nan 0.000 0.428 48 L N 3.129 124.410 121.223 0.098 0.000 2.482 48 L HA 0.616 4.956 4.340 -0.000 0.000 0.263 48 L C -1.043 175.876 176.870 0.081 0.000 0.957 48 L CA -0.255 54.623 54.840 0.063 0.000 0.836 48 L CB 2.373 44.455 42.059 0.038 0.000 1.324 48 L HN 0.826 nan 8.230 nan 0.000 0.406 49 Q N 3.004 122.843 119.800 0.066 0.000 2.337 49 Q HA 0.344 4.684 4.340 -0.000 0.000 0.266 49 Q C -0.822 175.211 176.000 0.055 0.000 1.023 49 Q CA -0.692 55.155 55.803 0.073 0.000 0.829 49 Q CB 1.861 30.651 28.738 0.087 0.000 1.306 49 Q HN 0.685 nan 8.270 nan 0.000 0.449 50 N N 1.141 119.872 118.700 0.052 0.000 2.288 50 N HA 0.082 4.822 4.740 -0.000 0.000 0.237 50 N C -0.250 175.298 175.510 0.063 0.000 1.311 50 N CA 0.039 53.115 53.050 0.043 0.000 0.909 50 N CB 0.683 39.186 38.487 0.026 0.000 1.167 50 N HN 0.447 nan 8.380 nan 0.000 0.476 51 V N -0.497 119.452 119.914 0.058 0.000 3.503 51 V HA 0.230 4.350 4.120 -0.000 0.000 0.300 51 V C 0.389 176.560 176.094 0.130 0.000 1.099 51 V CA -0.530 61.824 62.300 0.091 0.000 1.117 51 V CB -0.164 31.702 31.823 0.071 0.000 1.122 51 V HN 0.472 nan 8.190 nan 0.000 0.476 52 F N 1.024 120.985 119.950 0.017 0.000 2.410 52 F HA 0.563 5.091 4.527 0.000 0.000 0.348 52 F C 0.666 176.476 175.800 0.017 0.000 1.106 52 F CA -0.048 57.964 58.000 0.019 0.000 1.163 52 F CB 1.016 40.027 39.000 0.019 0.000 1.129 52 F HN 0.603 nan 8.300 nan 0.000 0.516 53 S N 5.263 120.560 115.700 -0.672 0.000 2.430 53 S HA 0.219 4.689 4.470 -0.000 0.000 0.289 53 S C 1.068 175.225 174.600 -0.739 0.000 1.143 53 S CA -0.819 57.080 58.200 -0.501 0.000 1.067 53 S CB 1.364 64.362 63.200 -0.337 0.000 0.964 53 S HN 0.630 nan 8.310 nan 0.000 0.485 54 V N 4.148 123.925 119.914 -0.227 0.000 2.287 54 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 54 V C 2.139 178.185 176.094 -0.080 0.000 1.053 54 V CA 1.831 64.123 62.300 -0.013 0.000 1.027 54 V CB -0.635 31.236 31.823 0.080 0.000 0.646 54 V HN 0.664 nan 8.190 nan 0.000 0.447 55 E N 0.563 120.705 120.200 -0.097 0.000 2.023 55 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 55 E C 1.986 178.533 176.600 -0.087 0.000 1.003 55 E CA 1.751 58.109 56.400 -0.068 0.000 0.809 55 E CB -0.411 29.254 29.700 -0.058 0.000 0.755 55 E HN 0.612 nan 8.360 nan 0.000 0.449 56 D N -1.113 119.202 120.400 -0.142 0.000 2.224 56 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 56 D C 0.907 177.123 176.300 -0.140 0.000 0.965 56 D CA 1.178 55.103 54.000 -0.125 0.000 0.852 56 D CB -0.134 40.587 40.800 -0.132 0.000 0.947 56 D HN 0.324 nan 8.370 nan 0.000 0.494 57 G N 0.630 109.270 108.800 -0.266 0.000 2.256 57 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.272 57 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.272 57 G C 0.271 175.062 174.900 -0.182 0.000 1.076 57 G CA 0.801 45.790 45.100 -0.185 0.000 0.882 57 G HN 0.548 nan 8.290 nan 0.000 0.497 58 T N -1.972 112.294 114.554 -0.480 0.000 2.693 58 T HA 0.752 5.102 4.350 -0.000 0.000 0.304 58 T C -0.499 174.079 174.700 -0.204 0.000 1.471 58 T CA 0.828 62.830 62.100 -0.164 0.000 0.993 58 T CB 2.046 70.880 68.868 -0.056 0.000 1.554 58 T HN 0.989 nan 8.240 nan 0.000 0.496 59 T N 0.308 114.859 114.554 -0.005 0.000 2.812 59 T HA 0.674 5.024 4.350 -0.000 0.000 0.294 59 T C -1.983 172.738 174.700 0.035 0.000 1.159 59 T CA -0.576 61.537 62.100 0.023 0.000 1.008 59 T CB 1.620 70.561 68.868 0.122 0.000 1.289 59 T HN 0.581 nan 8.240 nan 0.000 0.514 60 D N 0.822 121.240 120.400 0.030 0.000 2.419 60 D HA 0.642 5.282 4.640 -0.000 0.000 0.234 60 D C -0.664 175.654 176.300 0.029 0.000 1.014 60 D CA -0.269 53.741 54.000 0.017 0.000 0.919 60 D CB 1.837 42.635 40.800 -0.002 0.000 1.366 60 D HN 0.503 nan 8.370 nan 0.000 0.490 61 I N 0.433 121.008 120.570 0.007 0.000 2.619 61 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 61 I C -0.603 175.536 176.117 0.037 0.000 1.100 61 I CA -0.479 60.852 61.300 0.052 0.000 1.043 61 I CB 2.471 40.519 38.000 0.080 0.000 1.239 61 I HN 0.068 nan 8.210 nan 0.000 0.420 62 T N 5.547 120.150 114.554 0.082 0.000 2.887 62 T HA 0.730 5.080 4.350 -0.000 0.000 0.288 62 T C -0.792 174.013 174.700 0.175 0.000 1.021 62 T CA -0.483 61.635 62.100 0.030 0.000 1.000 62 T CB 1.675 70.530 68.868 -0.022 0.000 1.034 62 T HN 0.430 nan 8.240 nan 0.000 0.467 63 F N -0.604 119.382 119.950 0.059 0.000 2.664 63 F HA 0.873 5.400 4.527 -0.000 0.000 0.317 63 F C -0.252 175.580 175.800 0.054 0.000 1.108 63 F CA -1.136 56.913 58.000 0.083 0.000 0.957 63 F CB 1.092 40.196 39.000 0.172 0.000 1.365 63 F HN 0.620 nan 8.300 nan 0.000 0.475 64 T N -0.675 114.064 114.554 0.309 0.000 2.930 64 T HA 0.841 5.191 4.350 -0.000 0.000 0.290 64 T C -0.572 174.341 174.700 0.356 0.000 1.052 64 T CA -0.301 61.918 62.100 0.197 0.000 1.017 64 T CB 1.263 70.184 68.868 0.087 0.000 1.137 64 T HN 1.824 nan 8.240 nan 0.000 0.511 65 C N -1.224 118.224 119.300 0.245 0.000 3.259 65 C HA 0.797 5.256 4.460 -0.000 0.000 0.344 65 C C -3.160 171.916 174.990 0.144 0.000 1.401 65 C CA -1.867 57.282 59.018 0.219 0.000 1.219 65 C CB 0.354 28.285 27.740 0.318 0.000 1.521 65 C HN 0.736 nan 8.230 nan 0.000 0.455 66 P HA 0.293 nan 4.420 nan 0.000 0.268 66 P C 0.609 177.970 177.300 0.103 0.000 1.205 66 P CA 0.137 63.289 63.100 0.087 0.000 0.771 66 P CB 0.435 32.175 31.700 0.068 0.000 0.858 67 R N 1.431 121.984 120.500 0.087 0.000 2.159 67 R HA -0.137 4.202 4.340 -0.000 0.000 0.237 67 R C 2.047 178.410 176.300 0.105 0.000 1.131 67 R CA 1.978 58.141 56.100 0.106 0.000 0.982 67 R CB -0.687 29.655 30.300 0.071 0.000 0.868 67 R HN 0.616 nan 8.270 nan 0.000 0.453 68 S N 0.506 116.251 115.700 0.075 0.000 2.447 68 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 68 S C 1.023 175.658 174.600 0.058 0.000 1.006 68 S CA 1.193 59.429 58.200 0.060 0.000 0.957 68 S CB 0.124 63.350 63.200 0.044 0.000 0.773 68 S HN 0.215 nan 8.310 nan 0.000 0.507 69 D N 0.844 121.289 120.400 0.075 0.000 2.407 69 D HA 0.247 4.887 4.640 -0.000 0.000 0.208 69 D C 1.892 178.241 176.300 0.081 0.000 1.083 69 D CA 0.635 54.678 54.000 0.070 0.000 0.844 69 D CB -0.353 40.495 40.800 0.080 0.000 0.967 69 D HN 0.478 nan 8.370 nan 0.000 0.506 70 G N 1.696 110.569 108.800 0.120 0.000 2.545 70 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.217 70 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.217 70 G C 1.928 176.696 174.900 -0.219 0.000 1.218 70 G CA 2.058 47.251 45.100 0.154 0.000 0.787 70 G HN 0.436 nan 8.290 nan 0.000 0.571 71 R N 0.335 120.633 120.500 -0.336 0.000 2.083 71 R HA -0.007 4.333 4.340 -0.000 0.000 0.237 71 R C 2.495 178.656 176.300 -0.232 0.000 1.137 71 R CA 2.170 57.994 56.100 -0.460 0.000 0.951 71 R CB -1.193 28.956 30.300 -0.252 0.000 0.851 71 R HN 0.525 nan 8.270 nan 0.000 0.434 72 R N -0.262 120.175 120.500 -0.105 0.000 2.117 72 R HA -0.094 4.246 4.340 -0.000 0.000 0.243 72 R C 2.602 178.894 176.300 -0.014 0.000 1.143 72 R CA 1.745 57.820 56.100 -0.042 0.000 0.968 72 R CB -0.537 29.758 30.300 -0.009 0.000 0.863 72 R HN 0.552 nan 8.270 nan 0.000 0.444 73 A N 0.919 123.748 122.820 0.016 0.000 1.845 73 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 73 A C 2.225 179.849 177.584 0.067 0.000 1.195 73 A CA 1.612 53.713 52.037 0.107 0.000 0.616 73 A CB -0.686 18.487 19.000 0.289 0.000 0.832 73 A HN 0.504 nan 8.150 nan 0.000 0.443 74 M N -0.413 119.160 119.600 -0.045 0.000 2.080 74 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 74 M C 2.274 178.549 176.300 -0.040 0.000 1.068 74 M CA 2.626 57.875 55.300 -0.085 0.000 1.109 74 M CB -0.619 31.819 32.600 -0.270 0.000 1.342 74 M HN 0.593 nan 8.290 nan 0.000 0.405 75 E N 0.712 120.875 120.200 -0.062 0.000 2.038 75 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 75 E C 1.612 178.226 176.600 0.024 0.000 1.000 75 E CA 1.952 58.338 56.400 -0.023 0.000 0.803 75 E CB -1.334 28.344 29.700 -0.037 0.000 0.750 75 E HN 0.618 nan 8.360 nan 0.000 0.448 76 I N -0.004 120.584 120.570 0.031 0.000 2.248 76 I HA -0.213 3.956 4.170 -0.000 0.000 0.248 76 I C 2.312 178.496 176.117 0.111 0.000 1.107 76 I CA 0.972 62.306 61.300 0.057 0.000 1.373 76 I CB -0.122 37.907 38.000 0.048 0.000 1.055 76 I HN 0.257 nan 8.210 nan 0.000 0.418 77 L N 0.159 121.459 121.223 0.127 0.000 2.162 77 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 77 L C 2.675 179.768 176.870 0.371 0.000 1.086 77 L CA 2.038 57.020 54.840 0.237 0.000 0.778 77 L CB -1.567 40.524 42.059 0.053 0.000 0.928 77 L HN 0.238 nan 8.230 nan 0.000 0.446 78 K N 0.229 120.757 120.400 0.213 0.000 2.057 78 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 78 K C 1.655 178.331 176.600 0.127 0.000 1.050 78 K CA 1.328 57.729 56.287 0.190 0.000 0.935 78 K CB -0.670 31.890 32.500 0.099 0.000 0.715 78 K HN 0.279 nan 8.250 nan 0.000 0.439 79 K N 0.498 120.954 120.400 0.093 0.000 2.111 79 K HA 0.341 4.661 4.320 -0.000 0.000 0.249 79 K C -0.094 176.539 176.600 0.056 0.000 1.157 79 K CA 0.243 56.562 56.287 0.052 0.000 1.048 79 K CB -0.173 32.348 32.500 0.035 0.000 1.498 79 K HN 0.273 nan 8.250 nan 0.000 0.344 80 L N 1.466 122.702 121.223 0.023 0.000 1.455 80 L HA -0.178 4.162 4.340 -0.000 0.000 0.477 80 L C 1.231 177.975 176.870 -0.209 0.000 0.852 80 L CA 0.897 55.723 54.840 -0.022 0.000 2.245 80 L CB -0.837 41.292 42.059 0.118 0.000 1.468 80 L HN 0.567 nan 8.230 nan 0.000 0.523 81 Q N 0.852 120.560 119.800 -0.154 0.000 2.096 81 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 81 Q C 0.960 176.809 176.000 -0.253 0.000 0.982 81 Q CA 1.970 57.560 55.803 -0.355 0.000 0.850 81 Q CB -0.110 28.612 28.738 -0.028 0.000 0.901 81 Q HN 0.554 nan 8.270 nan 0.000 0.422 82 V N 1.705 121.544 119.914 -0.125 0.000 2.416 82 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 82 V C 0.256 176.279 176.094 -0.119 0.000 1.007 82 V CA 1.223 63.465 62.300 -0.096 0.000 1.102 82 V CB -1.462 30.331 31.823 -0.051 0.000 1.035 82 V HN 0.549 nan 8.190 nan 0.000 0.473 83 Q N 2.320 122.040 119.800 -0.133 0.000 2.407 83 Q HA 0.402 4.742 4.340 -0.000 0.000 0.323 83 Q C 0.850 176.721 176.000 -0.216 0.000 1.421 83 Q CA 1.313 57.033 55.803 -0.139 0.000 0.799 83 Q CB -1.812 26.868 28.738 -0.097 0.000 1.073 83 Q HN 2.995 nan 8.270 nan 0.000 0.345 84 G N -0.401 108.222 108.800 -0.295 0.000 2.619 84 G HA2 0.665 4.625 3.960 -0.000 0.000 0.305 84 G HA3 0.665 4.625 3.960 -0.000 0.000 0.305 84 G C -0.362 174.237 174.900 -0.501 0.000 1.330 84 G CA 0.132 44.930 45.100 -0.503 0.000 0.789 84 G HN 0.813 nan 8.290 nan 0.000 0.487 85 N N -0.138 118.120 118.700 -0.737 0.000 2.480 85 N HA 0.403 5.143 4.740 -0.000 0.000 0.281 85 N C -1.264 174.220 175.510 -0.043 0.000 1.381 85 N CA -0.369 52.493 53.050 -0.314 0.000 0.903 85 N CB 0.540 38.950 38.487 -0.129 0.000 1.274 85 N HN 0.625 nan 8.380 nan 0.000 0.505 86 W N -3.075 118.219 121.300 -0.011 0.000 3.153 86 W HA 0.453 5.113 4.660 -0.000 0.000 0.316 86 W C 0.425 176.938 176.519 -0.010 0.000 1.255 86 W CA -0.933 56.406 57.345 -0.011 0.000 1.192 86 W CB 0.190 29.641 29.460 -0.015 0.000 1.400 86 W HN -0.357 nan 8.180 nan 0.000 0.568 87 T N 1.470 116.184 114.554 0.267 0.000 2.668 87 T HA -0.060 4.290 4.350 -0.000 0.000 0.262 87 T C 0.099 174.904 174.700 0.175 0.000 1.045 87 T CA 2.255 64.445 62.100 0.149 0.000 1.152 87 T CB -0.360 68.563 68.868 0.092 0.000 0.864 87 T HN 0.603 nan 8.240 nan 0.000 0.419 88 N N -1.387 117.443 118.700 0.216 0.000 3.308 88 N HA 0.415 5.155 4.740 -0.000 0.000 0.276 88 N C -1.947 173.640 175.510 0.127 0.000 1.533 88 N CA -0.935 52.229 53.050 0.190 0.000 0.878 88 N CB 1.727 40.272 38.487 0.098 0.000 1.566 88 N HN -0.010 nan 8.380 nan 0.000 0.546 89 V N 0.803 120.764 119.914 0.079 0.000 2.447 89 V HA 0.543 4.663 4.120 -0.000 0.000 0.292 89 V C -1.140 174.959 176.094 0.009 0.000 1.021 89 V CA -0.672 61.623 62.300 -0.008 0.000 0.850 89 V CB 0.495 32.297 31.823 -0.036 0.000 1.005 89 V HN 0.660 nan 8.190 nan 0.000 0.426 90 L N 6.366 127.584 121.223 -0.009 0.000 2.421 90 L HA 0.584 4.924 4.340 -0.000 0.000 0.263 90 L C -0.723 176.180 176.870 0.055 0.000 1.122 90 L CA -0.594 54.256 54.840 0.016 0.000 0.804 90 L CB 1.047 43.098 42.059 -0.013 0.000 1.150 90 L HN 0.708 nan 8.230 nan 0.000 0.457 91 Y N 0.726 120.978 120.300 -0.081 0.000 2.553 91 Y HA 0.532 5.082 4.550 -0.000 0.000 0.347 91 Y C -1.457 174.399 175.900 -0.073 0.000 1.019 91 Y CA -1.242 56.802 58.100 -0.093 0.000 1.032 91 Y CB 2.031 40.452 38.460 -0.065 0.000 1.284 91 Y HN 0.528 nan 8.280 nan 0.000 0.466 92 D N 3.349 123.281 120.400 -0.780 0.000 2.738 92 D HA 0.170 4.810 4.640 -0.000 0.000 0.218 92 D C -1.420 174.439 176.300 -0.735 0.000 1.345 92 D CA -0.291 53.344 54.000 -0.607 0.000 0.943 92 D CB 1.256 41.880 40.800 -0.292 0.000 1.514 92 D HN 0.747 nan 8.370 nan 0.000 0.585 93 D N 2.168 122.197 120.400 -0.620 0.000 2.593 93 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 93 D C 0.004 176.199 176.300 -0.174 0.000 1.257 93 D CA -0.059 53.722 54.000 -0.366 0.000 0.828 93 D CB 0.275 40.922 40.800 -0.255 0.000 1.049 93 D HN 0.357 nan 8.370 nan 0.000 0.490 94 Q N 0.279 119.982 119.800 -0.162 0.000 2.115 94 Q HA 0.252 4.591 4.340 -0.000 0.000 0.249 94 Q C -0.528 175.425 176.000 -0.078 0.000 0.830 94 Q CA -0.225 55.522 55.803 -0.094 0.000 1.104 94 Q CB 2.155 30.845 28.738 -0.081 0.000 1.207 94 Q HN 0.081 nan 8.270 nan 0.000 0.464 95 V N 0.286 120.149 119.914 -0.085 0.000 2.532 95 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 95 V C 0.482 176.556 176.094 -0.034 0.000 1.041 95 V CA -0.670 61.594 62.300 -0.060 0.000 0.926 95 V CB 1.666 33.446 31.823 -0.071 0.000 0.992 95 V HN 0.291 nan 8.190 nan 0.000 0.457 96 G N 2.597 111.387 108.800 -0.018 0.000 2.513 96 G HA2 0.576 4.536 3.960 -0.000 0.000 0.317 96 G HA3 0.576 4.536 3.960 -0.000 0.000 0.317 96 G C -1.009 173.896 174.900 0.010 0.000 1.277 96 G CA -0.671 44.427 45.100 -0.003 0.000 0.955 96 G HN 0.654 nan 8.290 nan 0.000 0.484 97 K N 1.508 121.917 120.400 0.016 0.000 2.183 97 K HA 0.585 4.905 4.320 -0.000 0.000 0.274 97 K C -0.907 175.719 176.600 0.043 0.000 1.009 97 K CA -0.486 55.818 56.287 0.028 0.000 0.888 97 K CB 1.420 33.933 32.500 0.021 0.000 1.078 97 K HN 0.216 nan 8.250 nan 0.000 0.459 98 V N 2.911 122.871 119.914 0.077 0.000 2.483 98 V HA 0.351 4.470 4.120 -0.000 0.000 0.297 98 V C -0.796 175.400 176.094 0.170 0.000 1.027 98 V CA -0.860 61.505 62.300 0.109 0.000 0.855 98 V CB 1.630 33.521 31.823 0.115 0.000 0.995 98 V HN 0.807 nan 8.190 nan 0.000 0.424 99 S N 4.714 120.487 115.700 0.122 0.000 2.536 99 S HA 0.762 5.232 4.470 -0.000 0.000 0.298 99 S C -0.871 173.802 174.600 0.120 0.000 1.083 99 S CA -0.546 57.711 58.200 0.095 0.000 0.995 99 S CB 2.032 65.247 63.200 0.025 0.000 1.058 99 S HN 0.629 nan 8.310 nan 0.000 0.488 100 L N 3.649 124.933 121.223 0.103 0.000 2.318 100 L HA 0.548 4.888 4.340 -0.000 0.000 0.277 100 L C -0.942 175.893 176.870 -0.059 0.000 1.008 100 L CA -0.501 54.354 54.840 0.024 0.000 0.846 100 L CB 0.753 42.837 42.059 0.041 0.000 1.220 100 L HN 0.466 nan 8.230 nan 0.000 0.423 101 V N 5.347 125.232 119.914 -0.048 0.000 2.614 101 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 101 V C 0.897 176.950 176.094 -0.068 0.000 1.049 101 V CA 0.632 62.903 62.300 -0.050 0.000 1.038 101 V CB 0.459 32.266 31.823 -0.026 0.000 0.980 101 V HN 0.978 nan 8.190 nan 0.000 0.481 102 G N 2.500 111.261 108.800 -0.064 0.000 2.677 102 G HA2 0.813 4.773 3.960 -0.000 0.000 0.283 102 G HA3 0.813 4.773 3.960 -0.000 0.000 0.283 102 G C -1.285 173.588 174.900 -0.045 0.000 1.221 102 G CA -0.052 45.011 45.100 -0.062 0.000 0.851 102 G HN 1.351 nan 8.290 nan 0.000 0.504 103 A N -1.720 121.076 122.820 -0.040 0.000 2.521 103 A HA 0.716 5.035 4.320 -0.000 0.000 0.298 103 A C 0.245 177.815 177.584 -0.024 0.000 1.044 103 A CA 0.792 52.811 52.037 -0.030 0.000 0.911 103 A CB 0.471 19.458 19.000 -0.022 0.000 1.376 103 A HN 2.663 nan 8.150 nan 0.000 0.392 104 G N 1.551 110.336 108.800 -0.024 0.000 2.356 104 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.233 104 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.233 104 G C 0.444 175.333 174.900 -0.017 0.000 1.105 104 G CA 0.348 45.438 45.100 -0.018 0.000 0.861 104 G HN 0.851 nan 8.290 nan 0.000 0.493 105 M N -0.440 119.145 119.600 -0.025 0.000 2.510 105 M HA 0.135 4.615 4.480 -0.000 0.000 0.256 105 M C 1.958 178.248 176.300 -0.017 0.000 1.132 105 M CA 0.817 56.102 55.300 -0.025 0.000 1.105 105 M CB 0.074 32.648 32.600 -0.044 0.000 1.375 105 M HN 0.542 nan 8.290 nan 0.000 0.477 110 G N 0.912 109.749 108.800 0.062 0.000 2.450 110 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 110 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 110 G C 1.417 176.405 174.900 0.146 0.000 1.130 110 G CA 1.552 46.704 45.100 0.087 0.000 0.760 110 G HN 0.242 nan 8.290 nan 0.000 0.557 111 V N 1.677 121.683 119.914 0.153 0.000 2.287 111 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 111 V C 3.346 179.590 176.094 0.250 0.000 1.053 111 V CA 2.606 65.040 62.300 0.223 0.000 1.027 111 V CB -1.119 30.741 31.823 0.062 0.000 0.646 111 V HN 0.676 nan 8.190 nan 0.000 0.447 112 T N -1.196 113.436 114.554 0.129 0.000 2.770 112 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 112 T C 1.973 176.773 174.700 0.167 0.000 1.039 112 T CA 1.319 63.477 62.100 0.097 0.000 1.142 112 T CB -0.486 68.375 68.868 -0.011 0.000 0.868 112 T HN 0.447 nan 8.240 nan 0.000 0.435 113 A N 1.894 124.791 122.820 0.129 0.000 1.940 113 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 113 A C 2.261 179.934 177.584 0.148 0.000 1.176 113 A CA 1.836 53.942 52.037 0.116 0.000 0.631 113 A CB -0.742 18.304 19.000 0.076 0.000 0.814 113 A HN 0.705 nan 8.150 nan 0.000 0.446 114 E N -1.729 118.584 120.200 0.188 0.000 2.158 114 E HA -0.027 4.322 4.350 -0.000 0.000 0.191 114 E C 1.640 178.372 176.600 0.221 0.000 0.982 114 E CA 0.632 57.117 56.400 0.142 0.000 0.823 114 E CB -0.212 29.540 29.700 0.086 0.000 0.766 114 E HN 0.708 nan 8.360 nan 0.000 0.468 115 F N 1.328 121.457 119.950 0.300 0.000 2.065 115 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 115 F C 2.087 177.956 175.800 0.115 0.000 1.112 115 F CA 1.347 59.514 58.000 0.278 0.000 1.212 115 F CB 0.063 39.173 39.000 0.183 0.000 0.975 115 F HN -0.009 nan 8.300 nan 0.000 0.476 116 M N 0.288 120.143 119.600 0.425 0.000 2.117 116 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 116 M C 2.016 178.379 176.300 0.105 0.000 1.065 116 M CA 1.605 57.060 55.300 0.259 0.000 1.114 116 M CB -1.511 31.195 32.600 0.176 0.000 1.361 116 M HN 0.271 nan 8.290 nan 0.000 0.408 117 E N 0.382 120.624 120.200 0.069 0.000 2.077 117 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 117 E C 2.124 178.700 176.600 -0.041 0.000 0.989 117 E CA 1.303 57.707 56.400 0.007 0.000 0.800 117 E CB -0.173 29.523 29.700 -0.008 0.000 0.746 117 E HN 0.526 nan 8.360 nan 0.000 0.452 118 A N 1.036 123.805 122.820 -0.085 0.000 1.933 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 118 A C 2.138 179.648 177.584 -0.122 0.000 1.175 118 A CA 0.962 52.915 52.037 -0.140 0.000 0.628 118 A CB -0.445 18.423 19.000 -0.221 0.000 0.814 118 A HN 0.132 nan 8.150 nan 0.000 0.444 119 L N -1.133 120.023 121.223 -0.112 0.000 2.072 119 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 119 L C 2.797 179.647 176.870 -0.034 0.000 1.079 119 L CA 1.660 56.454 54.840 -0.077 0.000 0.752 119 L CB -0.704 41.333 42.059 -0.037 0.000 0.906 119 L HN 0.537 nan 8.230 nan 0.000 0.436 120 R N 0.756 121.248 120.500 -0.014 0.000 2.080 120 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 120 R C 1.714 178.002 176.300 -0.020 0.000 1.137 120 R CA 2.261 58.356 56.100 -0.008 0.000 0.943 120 R CB -0.230 30.071 30.300 0.002 0.000 0.846 120 R HN 0.309 nan 8.270 nan 0.000 0.431 121 D N -0.020 120.362 120.400 -0.030 0.000 2.263 121 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 121 D C 1.454 177.732 176.300 -0.036 0.000 0.971 121 D CA 0.737 54.716 54.000 -0.034 0.000 0.867 121 D CB 0.066 40.839 40.800 -0.045 0.000 0.929 121 D HN 0.143 nan 8.370 nan 0.000 0.492 122 V N 0.803 120.692 119.914 -0.041 0.000 3.596 122 V HA 0.056 4.176 4.120 -0.000 0.000 0.289 122 V C 0.444 176.522 176.094 -0.027 0.000 1.336 122 V CA 0.139 62.416 62.300 -0.037 0.000 1.137 122 V CB -0.767 31.027 31.823 -0.049 0.000 0.966 122 V HN 0.261 nan 8.190 nan 0.000 0.428 123 N N 0.853 119.540 118.700 -0.022 0.000 2.756 123 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 123 N C -0.435 175.067 175.510 -0.013 0.000 1.062 123 N CA 0.967 54.008 53.050 -0.015 0.000 0.696 123 N CB -0.896 37.583 38.487 -0.013 0.000 0.946 123 N HN 0.652 nan 8.380 nan 0.000 0.548 124 V N -0.859 119.048 119.914 -0.013 0.000 2.715 124 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 124 V C 0.131 176.228 176.094 0.005 0.000 1.054 124 V CA -1.083 61.212 62.300 -0.007 0.000 0.928 124 V CB 2.076 33.891 31.823 -0.014 0.000 1.007 124 V HN 0.307 nan 8.190 nan 0.000 0.437 125 N N 3.324 122.028 118.700 0.008 0.000 2.425 125 N HA 0.496 5.236 4.740 -0.000 0.000 0.268 125 N C -0.639 174.885 175.510 0.024 0.000 0.991 125 N CA -0.616 52.442 53.050 0.014 0.000 0.931 125 N CB 0.993 39.484 38.487 0.005 0.000 1.130 125 N HN 0.825 nan 8.380 nan 0.000 0.493 126 I N 3.174 123.767 120.570 0.039 0.000 2.379 126 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 126 I C 1.053 177.186 176.117 0.027 0.000 1.063 126 I CA -0.056 61.275 61.300 0.051 0.000 1.351 126 I CB 0.948 38.996 38.000 0.080 0.000 1.410 126 I HN 0.657 nan 8.210 nan 0.000 0.505 127 E N 5.289 125.499 120.200 0.018 0.000 2.110 127 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 127 E C 0.178 176.777 176.600 -0.002 0.000 0.950 127 E CA 0.405 56.807 56.400 0.002 0.000 0.840 127 E CB 0.708 30.403 29.700 -0.009 0.000 0.809 127 E HN 0.491 nan 8.360 nan 0.000 0.465 128 L N 1.241 122.464 121.223 -0.001 0.000 2.362 128 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 128 L C -1.431 175.434 176.870 -0.009 0.000 1.002 128 L CA -0.614 54.222 54.840 -0.007 0.000 0.818 128 L CB 1.616 43.668 42.059 -0.012 0.000 1.298 128 L HN -0.053 nan 8.230 nan 0.000 0.420 129 I N 3.198 123.755 120.570 -0.022 0.000 2.582 129 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 129 I C -0.875 175.209 176.117 -0.054 0.000 1.066 129 I CA -0.461 60.809 61.300 -0.049 0.000 1.053 129 I CB 2.166 40.136 38.000 -0.050 0.000 1.241 129 I HN 0.542 nan 8.210 nan 0.000 0.421 130 S N 3.714 119.365 115.700 -0.080 0.000 2.652 130 S HA 0.623 5.093 4.470 -0.000 0.000 0.273 130 S C -0.745 173.795 174.600 -0.100 0.000 1.172 130 S CA -0.404 57.755 58.200 -0.069 0.000 1.009 130 S CB 1.231 64.404 63.200 -0.045 0.000 1.094 130 S HN 0.826 nan 8.310 nan 0.000 0.471 131 T N 0.886 115.381 114.554 -0.098 0.000 2.883 131 T HA 0.916 5.266 4.350 -0.000 0.000 0.296 131 T C -0.203 174.446 174.700 -0.085 0.000 1.117 131 T CA -0.195 61.833 62.100 -0.119 0.000 1.006 131 T CB 1.628 70.407 68.868 -0.149 0.000 1.191 131 T HN 1.168 nan 8.240 nan 0.000 0.508 132 S N -0.204 115.445 115.700 -0.084 0.000 2.819 132 S HA 0.459 4.929 4.470 -0.000 0.000 0.299 132 S C 0.568 175.130 174.600 -0.063 0.000 1.192 132 S CA -0.848 57.314 58.200 -0.063 0.000 0.847 132 S CB 1.006 64.173 63.200 -0.054 0.000 1.224 132 S HN 0.741 nan 8.310 nan 0.000 0.537 133 E N 0.305 120.476 120.200 -0.048 0.000 2.265 133 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 133 E C 1.417 177.987 176.600 -0.049 0.000 0.996 133 E CA 1.378 57.752 56.400 -0.044 0.000 0.832 133 E CB -0.274 29.406 29.700 -0.032 0.000 0.756 133 E HN 0.657 nan 8.360 nan 0.000 0.491 134 I N -2.206 118.333 120.570 -0.051 0.000 4.082 134 I HA 0.315 4.485 4.170 -0.000 0.000 0.337 134 I C 0.191 176.270 176.117 -0.063 0.000 1.352 134 I CA 0.098 61.367 61.300 -0.051 0.000 1.097 134 I CB 0.332 38.308 38.000 -0.039 0.000 1.048 134 I HN -0.165 nan 8.210 nan 0.000 0.393 135 R N 1.155 121.608 120.500 -0.078 0.000 2.594 135 R HA 0.602 4.942 4.340 -0.000 0.000 0.265 135 R C -1.793 174.424 176.300 -0.138 0.000 1.070 135 R CA -0.559 55.486 56.100 -0.092 0.000 0.909 135 R CB 2.343 32.602 30.300 -0.069 0.000 1.243 135 R HN 0.062 nan 8.270 nan 0.000 0.455 136 I N 3.013 123.468 120.570 -0.191 0.000 2.437 136 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 136 I C -0.694 175.223 176.117 -0.333 0.000 1.028 136 I CA -0.344 60.744 61.300 -0.352 0.000 1.142 136 I CB 1.502 39.148 38.000 -0.591 0.000 1.266 136 I HN 0.501 nan 8.210 nan 0.000 0.461 137 S N 5.636 121.194 115.700 -0.237 0.000 2.449 137 S HA 0.712 5.182 4.470 -0.000 0.000 0.310 137 S C -0.104 174.428 174.600 -0.113 0.000 1.096 137 S CA -0.607 57.519 58.200 -0.123 0.000 1.095 137 S CB 2.303 65.463 63.200 -0.066 0.000 1.007 137 S HN 0.439 nan 8.310 nan 0.000 0.474 138 V N 1.984 121.888 119.914 -0.017 0.000 2.864 138 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 138 V C -0.922 175.199 176.094 0.045 0.000 1.073 138 V CA -1.018 61.298 62.300 0.028 0.000 0.956 138 V CB 1.409 33.313 31.823 0.134 0.000 1.023 138 V HN 0.739 nan 8.190 nan 0.000 0.435 139 L N 4.642 125.880 121.223 0.025 0.000 2.295 139 L HA 0.704 5.044 4.340 -0.000 0.000 0.285 139 L C -0.126 176.757 176.870 0.021 0.000 1.035 139 L CA -0.516 54.333 54.840 0.016 0.000 0.806 139 L CB 1.533 43.588 42.059 -0.007 0.000 1.214 139 L HN 0.844 nan 8.230 nan 0.000 0.426 140 I N -0.784 119.797 120.570 0.017 0.000 3.457 140 I HA 0.590 4.760 4.170 -0.000 0.000 0.307 140 I C -0.360 175.753 176.117 -0.006 0.000 1.138 140 I CA -1.381 59.926 61.300 0.012 0.000 0.974 140 I CB 1.437 39.451 38.000 0.023 0.000 1.324 140 I HN 0.366 nan 8.210 nan 0.000 0.485 141 R N 2.106 122.600 120.500 -0.010 0.000 2.570 141 R HA 0.028 4.368 4.340 -0.000 0.000 0.277 141 R C 1.173 177.464 176.300 -0.014 0.000 1.039 141 R CA 0.374 56.463 56.100 -0.018 0.000 1.065 141 R CB 0.307 30.597 30.300 -0.017 0.000 0.964 141 R HN 0.900 nan 8.270 nan 0.000 0.428 142 E N 2.106 122.294 120.200 -0.020 0.000 2.160 142 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 142 E C 0.149 176.743 176.600 -0.010 0.000 0.991 142 E CA 1.295 57.686 56.400 -0.014 0.000 0.810 142 E CB 0.048 29.736 29.700 -0.019 0.000 0.742 142 E HN 0.460 nan 8.360 nan 0.000 0.466 143 D N 1.489 121.882 120.400 -0.012 0.000 2.144 143 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 143 D C 1.292 177.587 176.300 -0.008 0.000 0.984 143 D CA 1.263 55.258 54.000 -0.009 0.000 0.834 143 D CB -0.257 40.536 40.800 -0.011 0.000 0.955 143 D HN 0.240 nan 8.370 nan 0.000 0.465 144 D N 0.222 120.617 120.400 -0.009 0.000 2.371 144 D HA -0.061 4.578 4.640 -0.000 0.000 0.221 144 D C 2.040 178.334 176.300 -0.011 0.000 0.986 144 D CA -0.060 53.934 54.000 -0.010 0.000 0.899 144 D CB -0.073 40.721 40.800 -0.009 0.000 0.902 144 D HN 0.119 nan 8.370 nan 0.000 0.530 145 L N 1.083 122.302 121.223 -0.006 0.000 2.012 145 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 145 L C 1.844 178.711 176.870 -0.005 0.000 1.073 145 L CA 1.796 56.633 54.840 -0.004 0.000 0.748 145 L CB -0.466 41.594 42.059 0.002 0.000 0.891 145 L HN -0.097 nan 8.230 nan 0.000 0.431 146 D N -0.608 119.792 120.400 0.000 0.000 2.092 146 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 146 D C 2.018 178.319 176.300 0.001 0.000 0.994 146 D CA 1.635 55.639 54.000 0.007 0.000 0.828 146 D CB -0.063 40.741 40.800 0.007 0.000 0.963 146 D HN 0.417 nan 8.370 nan 0.000 0.450 147 A N -0.119 122.695 122.820 -0.009 0.000 2.067 147 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 147 A C 2.182 179.745 177.584 -0.036 0.000 1.158 147 A CA 1.864 53.891 52.037 -0.017 0.000 0.661 147 A CB -0.378 18.611 19.000 -0.018 0.000 0.801 147 A HN 0.324 nan 8.150 nan 0.000 0.452 148 A N -0.716 122.074 122.820 -0.050 0.000 1.997 148 A HA 0.486 4.806 4.320 -0.000 0.000 0.212 148 A C 2.348 179.850 177.584 -0.137 0.000 1.178 148 A CA 1.173 53.153 52.037 -0.094 0.000 0.698 148 A CB -0.680 18.269 19.000 -0.086 0.000 0.842 148 A HN 0.818 nan 8.150 nan 0.000 0.458 149 A N 0.196 122.951 122.820 -0.108 0.000 1.902 149 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 149 A C 2.460 179.918 177.584 -0.210 0.000 1.181 149 A CA 2.445 54.371 52.037 -0.184 0.000 0.623 149 A CB -0.914 18.035 19.000 -0.086 0.000 0.818 149 A HN 0.660 nan 8.150 nan 0.000 0.443 150 R N -0.580 119.917 120.500 -0.004 0.000 2.091 150 R HA 0.081 4.421 4.340 -0.000 0.000 0.238 150 R C 2.524 178.834 176.300 0.018 0.000 1.136 150 R CA 2.295 58.456 56.100 0.102 0.000 0.959 150 R CB -1.724 28.616 30.300 0.066 0.000 0.856 150 R HN 0.954 nan 8.270 nan 0.000 0.437 151 A N 0.522 123.306 122.820 -0.060 0.000 1.969 151 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 151 A C 2.895 180.399 177.584 -0.134 0.000 1.169 151 A CA 2.237 54.216 52.037 -0.097 0.000 0.635 151 A CB -0.802 18.127 19.000 -0.119 0.000 0.810 151 A HN 1.132 nan 8.150 nan 0.000 0.445 152 L N -1.388 119.735 121.223 -0.167 0.000 2.027 152 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 152 L C 2.598 179.485 176.870 0.029 0.000 1.074 152 L CA 2.626 57.412 54.840 -0.091 0.000 0.745 152 L CB -2.237 39.702 42.059 -0.200 0.000 0.898 152 L HN 0.651 nan 8.230 nan 0.000 0.433 153 H N 0.249 119.352 119.070 0.055 0.000 2.319 153 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 153 H C 2.340 177.681 175.328 0.023 0.000 1.092 153 H CA 2.141 58.223 56.048 0.057 0.000 1.302 153 H CB -0.489 29.287 29.762 0.024 0.000 1.373 153 H HN 0.763 nan 8.280 nan 0.000 0.497 154 E N 1.487 121.741 120.200 0.089 0.000 2.502 154 E HA -0.036 4.313 4.350 -0.000 0.000 0.194 154 E C 1.939 178.481 176.600 -0.098 0.000 1.062 154 E CA 0.395 56.796 56.400 0.002 0.000 0.867 154 E CB 0.042 29.735 29.700 -0.012 0.000 0.888 154 E HN 0.252 nan 8.360 nan 0.000 0.510 155 Q N -1.798 117.875 119.800 -0.211 0.000 2.390 155 Q HA 0.191 4.531 4.340 -0.000 0.000 0.216 155 Q C 0.917 176.574 176.000 -0.572 0.000 0.916 155 Q CA 0.589 56.097 55.803 -0.492 0.000 0.911 155 Q CB 0.267 28.508 28.738 -0.828 0.000 1.035 155 Q HN 0.631 nan 8.270 nan 0.000 0.541 156 F N -0.521 119.434 119.950 0.008 0.000 2.704 156 F HA 0.231 4.758 4.527 -0.000 0.000 0.304 156 F C 1.852 177.671 175.800 0.033 0.000 1.094 156 F CA 0.940 58.953 58.000 0.022 0.000 1.275 156 F CB 0.350 39.367 39.000 0.027 0.000 1.073 156 F HN 0.082 nan 8.300 nan 0.000 0.586 157 Q N -0.241 119.656 119.800 0.162 0.000 6.021 157 Q HA -0.187 4.153 4.340 -0.000 0.000 0.292 157 Q C 0.915 177.002 176.000 0.145 0.000 1.605 157 Q CA 1.266 57.140 55.803 0.118 0.000 0.637 157 Q CB -2.303 26.489 28.738 0.091 0.000 0.454 157 Q HN 0.770 nan 8.270 nan 0.000 0.899 158 L N 0.000 121.339 121.223 0.193 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.957 54.840 0.195 0.000 0.813 158 L CB 0.000 42.158 42.059 0.165 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502