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 2ide_1_B DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRRE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 10 R N 1.456 121.950 120.500 -0.009 0.000 2.389 10 R HA 0.464 4.804 4.340 0.000 0.000 0.295 10 R C -1.971 174.320 176.300 -0.014 0.000 1.075 10 R CA -0.959 55.134 56.100 -0.011 0.000 1.005 10 R CB 0.500 30.794 30.300 -0.010 0.000 0.987 10 R HN 0.144 nan 8.270 nan 0.000 0.452 11 P HA 0.112 nan 4.420 nan 0.000 0.271 11 P C -1.340 175.945 177.300 -0.026 0.000 1.218 11 P CA -0.061 63.026 63.100 -0.022 0.000 0.780 11 P CB 0.633 32.319 31.700 -0.024 0.000 0.901 12 R N 1.096 121.576 120.500 -0.032 0.000 2.634 12 R HA 0.513 4.853 4.340 0.000 0.000 0.263 12 R C -1.184 175.079 176.300 -0.062 0.000 1.060 12 R CA -0.927 55.150 56.100 -0.038 0.000 0.898 12 R CB 0.943 31.230 30.300 -0.023 0.000 1.253 12 R HN 0.334 nan 8.270 nan 0.000 0.461 13 M N 3.767 123.311 119.600 -0.092 0.000 2.151 13 M HA 0.192 4.672 4.480 0.000 0.000 0.349 13 M C -0.671 175.577 176.300 -0.087 0.000 1.284 13 M CA -0.736 54.450 55.300 -0.190 0.000 1.173 13 M CB 0.972 33.408 32.600 -0.274 0.000 1.469 13 M HN 0.550 nan 8.290 nan 0.000 0.439 14 V N 4.362 124.279 119.914 0.005 0.000 2.742 14 V HA -0.160 3.960 4.120 0.000 0.000 0.302 14 V C 0.512 176.729 176.094 0.205 0.000 1.133 14 V CA 0.624 62.992 62.300 0.113 0.000 1.284 14 V CB -0.346 31.563 31.823 0.144 0.000 0.850 14 V HN 0.738 nan 8.190 nan 0.000 0.494 15 D N 4.805 125.267 120.400 0.103 0.000 2.346 15 D HA 0.195 4.835 4.640 0.000 0.000 0.260 15 D C 0.505 176.841 176.300 0.061 0.000 1.252 15 D CA -0.068 53.984 54.000 0.086 0.000 0.895 15 D CB 1.235 42.060 40.800 0.041 0.000 1.097 15 D HN 0.448 nan 8.370 nan 0.000 0.489 16 V N 1.195 121.139 119.914 0.051 0.000 3.070 16 V HA 0.160 4.280 4.120 0.000 0.000 0.345 16 V C 1.497 177.579 176.094 -0.020 0.000 1.403 16 V CA -0.175 62.112 62.300 -0.021 0.000 1.155 16 V CB -0.121 31.627 31.823 -0.126 0.000 1.140 16 V HN 0.391 nan 8.190 nan 0.000 0.505 17 T N 1.151 115.709 114.554 0.006 0.000 2.665 17 T HA -0.184 4.166 4.350 0.000 0.000 0.268 17 T C 1.496 176.191 174.700 -0.008 0.000 1.035 17 T CA 2.414 64.516 62.100 0.003 0.000 1.151 17 T CB -0.213 68.661 68.868 0.011 0.000 0.862 17 T HN 0.685 nan 8.240 nan 0.000 0.438 18 E N 0.796 120.990 120.200 -0.010 0.000 2.489 18 E HA 0.086 4.436 4.350 0.000 0.000 0.193 18 E C 0.304 176.892 176.600 -0.021 0.000 1.057 18 E CA 0.161 56.553 56.400 -0.013 0.000 0.866 18 E CB 0.166 29.860 29.700 -0.010 0.000 0.916 18 E HN 0.503 nan 8.360 nan 0.000 0.500 19 K N 2.729 123.112 120.400 -0.028 0.000 2.270 19 K HA 0.148 4.468 4.320 0.000 0.000 0.276 19 K C -2.202 174.373 176.600 -0.040 0.000 1.023 19 K CA -1.526 54.739 56.287 -0.037 0.000 0.955 19 K CB 0.485 32.956 32.500 -0.049 0.000 0.975 19 K HN -0.056 nan 8.250 nan 0.000 0.471 20 P HA 0.032 nan 4.420 nan 0.000 0.274 20 P C -0.985 176.280 177.300 -0.059 0.000 1.231 20 P CA -0.127 62.943 63.100 -0.050 0.000 0.790 20 P CB 0.692 32.359 31.700 -0.055 0.000 0.951 21 E N 0.723 120.886 120.200 -0.062 0.000 2.259 21 E HA 0.312 4.662 4.350 0.000 0.000 0.281 21 E C 0.239 176.776 176.600 -0.104 0.000 1.037 21 E CA -0.076 56.288 56.400 -0.061 0.000 0.854 21 E CB 0.648 30.324 29.700 -0.040 0.000 1.051 21 E HN 0.509 nan 8.360 nan 0.000 0.409 22 T N -0.447 114.057 114.554 -0.083 0.000 2.883 22 T HA 0.424 4.774 4.350 0.000 0.000 0.296 22 T C -0.288 174.423 174.700 0.018 0.000 1.117 22 T CA -0.862 61.156 62.100 -0.137 0.000 1.006 22 T CB 0.500 69.311 68.868 -0.095 0.000 1.191 22 T HN 0.268 nan 8.240 nan 0.000 0.508 23 F N 2.083 122.033 119.950 0.001 0.000 2.541 23 F HA 0.383 4.910 4.527 0.000 0.000 0.378 23 F C 1.406 177.212 175.800 0.009 0.000 1.068 23 F CA -0.867 57.136 58.000 0.007 0.000 1.199 23 F CB 0.609 39.617 39.000 0.012 0.000 1.091 23 F HN 0.156 nan 8.300 nan 0.000 0.555 24 R N 1.880 122.500 120.500 0.200 0.000 2.711 24 R HA 0.560 4.900 4.340 0.000 0.000 0.284 24 R C -0.523 175.830 176.300 0.088 0.000 0.968 24 R CA -0.768 55.397 56.100 0.108 0.000 0.924 24 R CB 1.994 32.331 30.300 0.062 0.000 1.162 24 R HN 0.539 nan 8.270 nan 0.000 0.465 25 T N -0.479 114.124 114.554 0.082 0.000 2.923 25 T HA 0.758 5.108 4.350 0.000 0.000 0.311 25 T C -1.785 172.972 174.700 0.094 0.000 1.183 25 T CA -0.455 61.701 62.100 0.093 0.000 1.020 25 T CB 1.521 70.471 68.868 0.136 0.000 1.165 25 T HN 0.677 nan 8.240 nan 0.000 0.482 26 A N 2.508 125.389 122.820 0.102 0.000 2.547 26 A HA 0.764 5.084 4.320 0.000 0.000 0.297 26 A C -0.664 176.994 177.584 0.123 0.000 1.056 26 A CA -0.662 51.437 52.037 0.104 0.000 0.688 26 A CB 1.931 20.959 19.000 0.047 0.000 1.282 26 A HN 0.756 nan 8.150 nan 0.000 0.400 27 T N 1.043 115.696 114.554 0.166 0.000 2.881 27 T HA 0.786 5.136 4.350 0.000 0.000 0.290 27 T C -0.168 174.607 174.700 0.124 0.000 1.000 27 T CA 0.245 62.424 62.100 0.131 0.000 0.978 27 T CB 1.619 70.573 68.868 0.144 0.000 0.997 27 T HN 1.646 nan 8.240 nan 0.000 0.443 28 A N 2.752 125.614 122.820 0.071 0.000 2.530 28 A HA 0.977 5.297 4.320 0.000 0.000 0.288 28 A C -1.001 176.588 177.584 0.008 0.000 1.172 28 A CA -0.941 51.132 52.037 0.060 0.000 0.733 28 A CB 1.652 20.677 19.000 0.042 0.000 1.320 28 A HN 0.894 nan 8.150 nan 0.000 0.419 29 E N -0.835 119.356 120.200 -0.013 0.000 2.449 29 E HA 0.807 5.157 4.350 0.000 0.000 0.278 29 E C -0.827 175.682 176.600 -0.152 0.000 0.992 29 E CA -0.801 55.523 56.400 -0.126 0.000 0.807 29 E CB 2.030 31.625 29.700 -0.174 0.000 1.350 29 E HN 1.624 nan 8.360 nan 0.000 0.462 30 A N 0.702 123.319 122.820 -0.337 0.000 2.612 30 A HA 0.730 5.050 4.320 0.000 0.000 0.293 30 A C -1.936 175.365 177.584 -0.473 0.000 1.075 30 A CA -0.818 51.089 52.037 -0.216 0.000 0.680 30 A CB 1.026 19.982 19.000 -0.072 0.000 1.279 30 A HN 0.451 nan 8.150 nan 0.000 0.411 31 F N -0.371 119.595 119.950 0.026 0.000 2.588 31 F HA 0.672 5.199 4.527 0.000 0.000 0.314 31 F C -0.196 175.623 175.800 0.031 0.000 1.069 31 F CA -0.825 57.191 58.000 0.027 0.000 0.931 31 F CB 2.601 41.616 39.000 0.024 0.000 1.260 31 F HN 0.306 nan 8.300 nan 0.000 0.465 32 V N 1.522 121.572 119.914 0.228 0.000 2.409 32 V HA 0.299 4.419 4.120 0.000 0.000 0.290 32 V C -0.634 175.548 176.094 0.147 0.000 1.017 32 V CA -0.985 61.410 62.300 0.158 0.000 0.841 32 V CB 1.446 33.344 31.823 0.125 0.000 1.003 32 V HN 0.686 nan 8.190 nan 0.000 0.426 33 E N 5.184 125.456 120.200 0.120 0.000 2.229 33 E HA 0.504 4.854 4.350 0.000 0.000 0.283 33 E C -0.921 175.725 176.600 0.075 0.000 1.030 33 E CA -0.363 56.088 56.400 0.084 0.000 0.836 33 E CB 1.578 31.310 29.700 0.055 0.000 1.068 33 E HN 0.503 nan 8.360 nan 0.000 0.401 34 L N 2.159 123.417 121.223 0.060 0.000 2.360 34 L HA 0.373 4.713 4.340 0.000 0.000 0.271 34 L C 0.863 177.753 176.870 0.034 0.000 1.057 34 L CA -0.802 54.066 54.840 0.047 0.000 0.803 34 L CB 1.233 43.315 42.059 0.040 0.000 1.207 34 L HN 0.584 nan 8.230 nan 0.000 0.445 35 T N -3.133 111.437 114.554 0.027 0.000 2.897 35 T HA 0.161 4.511 4.350 0.000 0.000 0.278 35 T C 0.980 175.688 174.700 0.013 0.000 0.981 35 T CA -0.657 61.455 62.100 0.020 0.000 0.973 35 T CB 1.357 70.235 68.868 0.018 0.000 1.092 35 T HN 0.697 nan 8.240 nan 0.000 0.543 36 E N 0.992 121.198 120.200 0.010 0.000 2.110 36 E HA -0.235 4.115 4.350 0.000 0.000 0.193 36 E C 1.496 178.098 176.600 0.004 0.000 0.988 36 E CA 1.578 57.982 56.400 0.007 0.000 0.804 36 E CB -0.654 29.049 29.700 0.005 0.000 0.745 36 E HN 0.892 nan 8.360 nan 0.000 0.458 37 E N 0.877 121.078 120.200 0.002 0.000 2.106 37 E HA -0.028 4.322 4.350 0.000 0.000 0.192 37 E C 2.097 178.693 176.600 -0.007 0.000 0.984 37 E CA 1.084 57.482 56.400 -0.003 0.000 0.806 37 E CB -0.117 29.580 29.700 -0.005 0.000 0.750 37 E HN 0.436 nan 8.360 nan 0.000 0.458 38 A N 1.365 124.181 122.820 -0.005 0.000 1.873 38 A HA -0.124 4.196 4.320 0.000 0.000 0.215 38 A C 2.154 179.737 177.584 -0.003 0.000 1.186 38 A CA 0.731 52.762 52.037 -0.010 0.000 0.616 38 A CB -0.607 18.390 19.000 -0.004 0.000 0.823 38 A HN 0.219 nan 8.150 nan 0.000 0.442 39 L N -0.517 120.709 121.223 0.005 0.000 2.012 39 L HA -0.189 4.151 4.340 0.000 0.000 0.210 39 L C 2.861 179.733 176.870 0.004 0.000 1.073 39 L CA 1.967 56.812 54.840 0.008 0.000 0.748 39 L CB -0.302 41.764 42.059 0.011 0.000 0.891 39 L HN 0.501 nan 8.230 nan 0.000 0.431 40 S N -0.730 114.971 115.700 0.001 0.000 2.356 40 S HA -0.198 4.272 4.470 0.000 0.000 0.223 40 S C 2.060 176.658 174.600 -0.004 0.000 1.032 40 S CA 1.334 59.534 58.200 -0.001 0.000 1.005 40 S CB -0.174 63.025 63.200 -0.002 0.000 0.867 40 S HN 0.575 nan 8.310 nan 0.000 0.449 41 A N 1.471 124.287 122.820 -0.007 0.000 1.902 41 A HA 0.033 4.353 4.320 0.000 0.000 0.217 41 A C 2.275 179.853 177.584 -0.009 0.000 1.181 41 A CA 1.434 53.464 52.037 -0.011 0.000 0.623 41 A CB -0.908 18.081 19.000 -0.018 0.000 0.818 41 A HN 0.588 nan 8.150 nan 0.000 0.443 42 L N -0.428 120.791 121.223 -0.007 0.000 2.042 42 L HA -0.211 4.129 4.340 0.000 0.000 0.210 42 L C 2.401 179.270 176.870 -0.001 0.000 1.076 42 L CA 1.959 56.797 54.840 -0.004 0.000 0.749 42 L CB -0.373 41.687 42.059 0.002 0.000 0.893 42 L HN 0.524 nan 8.230 nan 0.000 0.432 43 E N -0.609 119.592 120.200 0.000 0.000 2.347 43 E HA -0.179 4.171 4.350 0.000 0.000 0.196 43 E C 1.658 178.258 176.600 -0.001 0.000 1.008 43 E CA 0.520 56.920 56.400 0.001 0.000 0.852 43 E CB 0.171 29.873 29.700 0.003 0.000 0.783 43 E HN 0.471 nan 8.360 nan 0.000 0.505 44 K N -0.546 119.852 120.400 -0.003 0.000 2.393 44 K HA 0.071 4.392 4.320 0.000 0.000 0.193 44 K C 0.932 177.529 176.600 -0.004 0.000 1.026 44 K CA 0.553 56.838 56.287 -0.004 0.000 1.064 44 K CB 0.940 33.437 32.500 -0.005 0.000 0.833 44 K HN 0.208 nan 8.250 nan 0.000 0.521 45 G N 0.504 109.301 108.800 -0.005 0.000 2.175 45 G HA2 -0.101 3.859 3.960 0.000 0.000 0.182 45 G HA3 -0.101 3.859 3.960 0.000 0.000 0.182 45 G C 0.355 175.251 174.900 -0.008 0.000 1.003 45 G CA -0.194 44.903 45.100 -0.005 0.000 0.666 45 G HN 0.649 nan 8.290 nan 0.000 0.506 46 G N -2.019 106.775 108.800 -0.010 0.000 2.342 46 G HA2 0.296 4.256 3.960 0.000 0.000 0.220 46 G HA3 0.296 4.256 3.960 0.000 0.000 0.220 46 G C 0.672 175.561 174.900 -0.019 0.000 1.243 46 G CA 1.141 46.231 45.100 -0.016 0.000 1.083 46 G HN 1.759 nan 8.290 nan 0.000 0.500 47 V N -2.650 117.249 119.914 -0.024 0.000 3.319 47 V HA 0.665 4.785 4.120 0.000 0.000 0.317 47 V C 1.553 177.634 176.094 -0.021 0.000 1.411 47 V CA 1.427 63.712 62.300 -0.026 0.000 1.112 47 V CB -0.087 31.713 31.823 -0.038 0.000 1.031 47 V HN 3.008 nan 8.190 nan 0.000 0.448 48 G N 1.051 109.841 108.800 -0.017 0.000 2.192 48 G HA2 -0.212 3.748 3.960 0.000 0.000 0.193 48 G HA3 -0.212 3.748 3.960 0.000 0.000 0.193 48 G C 0.658 175.551 174.900 -0.012 0.000 0.999 48 G CA 0.278 45.370 45.100 -0.013 0.000 0.659 48 G HN 0.493 nan 8.290 nan 0.000 0.503 49 K N 0.297 120.689 120.400 -0.015 0.000 2.352 49 K HA 0.491 4.811 4.320 0.000 0.000 0.194 49 K C 1.222 177.816 176.600 -0.010 0.000 1.038 49 K CA 0.725 57.005 56.287 -0.013 0.000 1.023 49 K CB 0.748 33.238 32.500 -0.016 0.000 0.840 49 K HN 1.287 nan 8.250 nan 0.000 0.519 50 G N 1.330 110.124 108.800 -0.010 0.000 2.354 50 G HA2 -0.165 3.795 3.960 0.000 0.000 0.582 50 G HA3 -0.165 3.795 3.960 0.000 0.000 0.582 50 G C -1.890 173.006 174.900 -0.007 0.000 1.316 50 G CA -0.952 44.144 45.100 -0.007 0.000 0.995 50 G HN 0.075 nan 8.290 nan 0.000 0.573 51 D N 0.859 121.256 120.400 -0.005 0.000 2.363 51 D HA 0.304 4.944 4.640 0.000 0.000 0.263 51 D C -0.761 175.537 176.300 -0.003 0.000 1.258 51 D CA -1.300 52.697 54.000 -0.004 0.000 0.907 51 D CB 1.382 42.180 40.800 -0.003 0.000 1.107 51 D HN -0.010 nan 8.370 nan 0.000 0.495 52 P HA -0.143 nan 4.420 nan 0.000 0.215 52 P C 1.636 178.938 177.300 0.003 0.000 1.157 52 P CA 1.012 64.111 63.100 -0.002 0.000 0.874 52 P CB 0.240 31.938 31.700 -0.004 0.000 0.790 53 L N -1.697 119.527 121.223 0.003 0.000 2.109 53 L HA -0.097 4.243 4.340 0.000 0.000 0.207 53 L C 2.351 179.221 176.870 0.000 0.000 1.086 53 L CA 1.100 55.941 54.840 0.002 0.000 0.760 53 L CB -1.091 40.969 42.059 0.002 0.000 0.910 53 L HN -0.118 nan 8.230 nan 0.000 0.437 54 V N -0.347 119.566 119.914 -0.000 0.000 2.307 54 V HA -0.216 3.904 4.120 0.000 0.000 0.245 54 V C 2.472 178.566 176.094 -0.000 0.000 1.045 54 V CA 1.452 63.751 62.300 -0.001 0.000 1.024 54 V CB -0.161 31.661 31.823 -0.001 0.000 0.651 54 V HN 0.178 nan 8.190 nan 0.000 0.449 55 V N 0.337 120.252 119.914 0.001 0.000 2.407 55 V HA -0.219 3.901 4.120 0.000 0.000 0.248 55 V C 2.664 178.761 176.094 0.005 0.000 1.055 55 V CA 1.889 64.191 62.300 0.003 0.000 1.049 55 V CB -1.105 30.719 31.823 0.003 0.000 0.662 55 V HN 0.550 nan 8.190 nan 0.000 0.455 56 A N -0.785 122.039 122.820 0.006 0.000 1.930 56 A HA -0.242 4.078 4.320 0.000 0.000 0.217 56 A C 2.263 179.848 177.584 0.002 0.000 1.175 56 A CA 1.726 53.768 52.037 0.008 0.000 0.627 56 A CB -0.494 18.513 19.000 0.011 0.000 0.815 56 A HN 0.493 nan 8.150 nan 0.000 0.443 57 Q N -0.461 119.338 119.800 -0.002 0.000 2.084 57 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 57 Q C 1.987 177.984 176.000 -0.004 0.000 0.978 57 Q CA 1.242 57.042 55.803 -0.006 0.000 0.844 57 Q CB -0.285 28.448 28.738 -0.007 0.000 0.898 57 Q HN 0.543 nan 8.270 nan 0.000 0.426 58 L N 0.458 121.680 121.223 -0.002 0.000 2.093 58 L HA -0.072 4.268 4.340 0.000 0.000 0.208 58 L C 2.262 179.132 176.870 0.001 0.000 1.085 58 L CA 1.699 56.538 54.840 -0.001 0.000 0.755 58 L CB -1.248 40.811 42.059 -0.000 0.000 0.904 58 L HN 0.216 nan 8.230 nan 0.000 0.435 59 A N -0.349 122.473 122.820 0.003 0.000 1.972 59 A HA -0.119 4.202 4.320 0.000 0.000 0.219 59 A C 2.323 179.910 177.584 0.004 0.000 1.169 59 A CA 1.518 53.559 52.037 0.006 0.000 0.635 59 A CB -1.039 17.967 19.000 0.010 0.000 0.810 59 A HN 0.484 nan 8.150 nan 0.000 0.446 60 G N 0.030 108.830 108.800 0.001 0.000 2.402 60 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 60 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 60 G C 1.516 176.415 174.900 -0.002 0.000 1.162 60 G CA 1.073 46.172 45.100 -0.002 0.000 0.777 60 G HN 0.482 nan 8.290 nan 0.000 0.539 61 I N 0.373 120.942 120.570 -0.002 0.000 2.179 61 I HA -0.136 4.035 4.170 0.000 0.000 0.242 61 I C 2.701 178.818 176.117 0.001 0.000 1.088 61 I CA 0.721 62.020 61.300 -0.001 0.000 1.357 61 I CB -0.233 37.766 38.000 -0.002 0.000 1.051 61 I HN 0.123 nan 8.210 nan 0.000 0.409 62 L N 0.551 121.774 121.223 0.002 0.000 2.046 62 L HA -0.202 4.138 4.340 0.000 0.000 0.208 62 L C 2.865 179.737 176.870 0.003 0.000 1.077 62 L CA 1.356 56.197 54.840 0.003 0.000 0.747 62 L CB -0.808 41.253 42.059 0.003 0.000 0.896 62 L HN 0.235 nan 8.230 nan 0.000 0.432 63 A N 0.169 122.991 122.820 0.003 0.000 1.908 63 A HA -0.213 4.107 4.320 0.000 0.000 0.218 63 A C 2.571 180.158 177.584 0.004 0.000 1.181 63 A CA 1.837 53.877 52.037 0.004 0.000 0.627 63 A CB -0.777 18.225 19.000 0.003 0.000 0.818 63 A HN 0.408 nan 8.150 nan 0.000 0.445 64 A N -0.153 122.669 122.820 0.004 0.000 1.908 64 A HA -0.211 4.109 4.320 0.000 0.000 0.218 64 A C 2.107 179.695 177.584 0.007 0.000 1.181 64 A CA 1.908 53.948 52.037 0.005 0.000 0.627 64 A CB -0.452 18.551 19.000 0.005 0.000 0.818 64 A HN 0.560 nan 8.150 nan 0.000 0.445 65 K N -0.524 119.880 120.400 0.006 0.000 2.217 65 K HA -0.040 4.280 4.320 0.000 0.000 0.202 65 K C 1.400 178.004 176.600 0.007 0.000 1.051 65 K CA 1.159 57.450 56.287 0.007 0.000 0.952 65 K CB -0.062 32.441 32.500 0.006 0.000 0.736 65 K HN 0.377 nan 8.250 nan 0.000 0.453 66 K N 0.299 120.702 120.400 0.006 0.000 2.404 66 K HA 0.061 4.381 4.320 0.000 0.000 0.194 66 K C 1.372 177.975 176.600 0.004 0.000 1.023 66 K CA 0.233 56.523 56.287 0.005 0.000 1.094 66 K CB 0.419 32.922 32.500 0.004 0.000 0.841 66 K HN 0.044 nan 8.250 nan 0.000 0.523 67 T N 1.418 115.976 114.554 0.006 0.000 2.665 67 T HA -0.233 4.117 4.350 0.000 0.000 0.268 67 T C 1.995 176.698 174.700 0.004 0.000 1.035 67 T CA 1.742 63.845 62.100 0.006 0.000 1.151 67 T CB -0.163 68.710 68.868 0.009 0.000 0.862 67 T HN 0.349 nan 8.240 nan 0.000 0.438 68 A N 1.206 124.031 122.820 0.008 0.000 2.019 68 A HA -0.132 4.188 4.320 0.000 0.000 0.219 68 A C 2.109 179.690 177.584 -0.005 0.000 1.164 68 A CA 1.746 53.786 52.037 0.004 0.000 0.644 68 A CB -0.557 18.449 19.000 0.011 0.000 0.805 68 A HN 0.400 nan 8.150 nan 0.000 0.449 69 D N -0.663 119.736 120.400 -0.003 0.000 2.277 69 D HA 0.027 4.668 4.640 0.000 0.000 0.208 69 D C 1.679 177.975 176.300 -0.007 0.000 0.962 69 D CA 0.700 54.697 54.000 -0.005 0.000 0.865 69 D CB 0.011 40.809 40.800 -0.002 0.000 0.939 69 D HN 0.476 nan 8.370 nan 0.000 0.510 70 L N -0.397 120.822 121.223 -0.006 0.000 2.357 70 L HA 0.166 4.506 4.340 0.000 0.000 0.211 70 L C 0.352 177.215 176.870 -0.010 0.000 1.075 70 L CA 0.123 54.958 54.840 -0.007 0.000 0.830 70 L CB 0.449 42.505 42.059 -0.004 0.000 0.996 70 L HN -0.090 nan 8.230 nan 0.000 0.467 71 I N 0.900 121.463 120.570 -0.011 0.000 2.306 71 I HA 0.218 4.388 4.170 0.000 0.000 0.288 71 I C -1.467 174.635 176.117 -0.025 0.000 1.036 71 I CA -2.313 58.978 61.300 -0.016 0.000 1.221 71 I CB 0.574 38.568 38.000 -0.011 0.000 1.385 71 I HN -0.217 nan 8.210 nan 0.000 0.472 72 P HA -0.181 nan 4.420 nan 0.000 0.218 72 P C 1.376 178.641 177.300 -0.058 0.000 1.165 72 P CA 1.681 64.758 63.100 -0.037 0.000 0.922 72 P CB 0.273 31.953 31.700 -0.032 0.000 0.794 73 L N -2.514 118.670 121.223 -0.064 0.000 2.629 73 L HA 0.117 4.457 4.340 0.000 0.000 0.230 73 L C 0.526 177.307 176.870 -0.149 0.000 1.151 73 L CA -0.468 54.308 54.840 -0.106 0.000 0.924 73 L CB -0.587 41.423 42.059 -0.082 0.000 1.137 73 L HN -0.012 nan 8.230 nan 0.000 0.457 74 C N 0.060 119.307 119.300 -0.089 0.000 2.605 74 C HA 0.197 4.657 4.460 0.000 0.000 0.404 74 C C 0.774 175.714 174.990 -0.084 0.000 1.284 74 C CA -0.455 58.541 59.018 -0.038 0.000 2.199 74 C CB -0.186 27.560 27.740 0.009 0.000 2.647 74 C HN 0.340 nan 8.230 nan 0.000 0.604 75 H N 3.123 122.188 119.070 -0.009 0.000 2.646 75 H HA 0.290 4.846 4.556 0.000 0.000 0.325 75 H C -1.890 173.436 175.328 -0.003 0.000 1.075 75 H CA -0.892 55.153 56.048 -0.006 0.000 1.421 75 H CB 0.107 29.866 29.762 -0.006 0.000 1.461 75 H HN 0.505 nan 8.280 nan 0.000 0.525 76 P HA 0.090 nan 4.420 nan 0.000 0.276 76 P C -1.215 176.127 177.300 0.069 0.000 1.243 76 P CA -0.377 62.759 63.100 0.059 0.000 0.768 76 P CB 0.673 32.393 31.700 0.033 0.000 0.856 77 L N 2.374 123.628 121.223 0.052 0.000 2.415 77 L HA 0.796 5.136 4.340 0.000 0.000 0.256 77 L C -2.805 174.083 176.870 0.031 0.000 1.010 77 L CA -2.417 52.448 54.840 0.042 0.000 0.826 77 L CB 0.568 42.650 42.059 0.039 0.000 1.405 77 L HN 0.131 nan 8.230 nan 0.000 0.410 78 P HA 0.375 nan 4.420 nan 0.000 0.286 78 P C -0.924 176.390 177.300 0.024 0.000 1.321 78 P CA -0.151 62.964 63.100 0.024 0.000 0.790 78 P CB 0.916 32.631 31.700 0.025 0.000 0.897 79 L N 3.288 124.523 121.223 0.018 0.000 2.380 79 L HA 0.192 4.532 4.340 0.000 0.000 0.273 79 L C 1.706 178.581 176.870 0.008 0.000 1.138 79 L CA -0.012 54.837 54.840 0.015 0.000 0.832 79 L CB 0.758 42.823 42.059 0.011 0.000 1.124 79 L HN 0.461 nan 8.230 nan 0.000 0.454 80 T N -2.245 112.310 114.554 0.002 0.000 3.010 80 T HA 0.341 4.691 4.350 0.000 0.000 0.257 80 T C 0.494 175.179 174.700 -0.024 0.000 1.020 80 T CA 0.100 62.193 62.100 -0.012 0.000 0.938 80 T CB 0.586 69.440 68.868 -0.023 0.000 1.049 80 T HN 0.722 nan 8.240 nan 0.000 0.522 81 G N 0.199 108.989 108.800 -0.017 0.000 2.733 81 G HA2 0.533 4.493 3.960 0.000 0.000 0.297 81 G HA3 0.533 4.493 3.960 0.000 0.000 0.297 81 G C -2.042 172.853 174.900 -0.009 0.000 1.452 81 G CA -0.556 44.532 45.100 -0.020 0.000 0.940 81 G HN 0.256 nan 8.290 nan 0.000 0.547 82 V N 1.945 121.854 119.914 -0.009 0.000 2.655 82 V HA 0.541 4.662 4.120 0.000 0.000 0.301 82 V C -1.109 174.981 176.094 -0.007 0.000 1.082 82 V CA -0.888 61.410 62.300 -0.004 0.000 0.899 82 V CB 1.845 33.666 31.823 -0.002 0.000 1.014 82 V HN 0.740 nan 8.190 nan 0.000 0.429 83 E N 3.284 123.480 120.200 -0.007 0.000 2.210 83 E HA 0.729 5.079 4.350 0.000 0.000 0.266 83 E C -1.400 175.194 176.600 -0.010 0.000 0.883 83 E CA -0.491 55.903 56.400 -0.010 0.000 0.761 83 E CB 2.963 32.656 29.700 -0.011 0.000 1.156 83 E HN 0.398 nan 8.360 nan 0.000 0.412 84 V N 3.143 123.050 119.914 -0.013 0.000 2.686 84 V HA 0.460 4.580 4.120 0.000 0.000 0.306 84 V C -0.195 175.887 176.094 -0.020 0.000 1.065 84 V CA -0.837 61.453 62.300 -0.017 0.000 0.894 84 V CB 2.366 34.180 31.823 -0.015 0.000 1.004 84 V HN 0.417 nan 8.190 nan 0.000 0.424 85 R N 2.660 123.144 120.500 -0.028 0.000 2.480 85 R HA 0.731 5.071 4.340 0.000 0.000 0.306 85 R C -1.750 174.527 176.300 -0.038 0.000 0.958 85 R CA -0.438 55.645 56.100 -0.028 0.000 0.861 85 R CB 2.075 32.357 30.300 -0.029 0.000 1.171 85 R HN 0.523 nan 8.270 nan 0.000 0.445 86 V N 4.698 124.595 119.914 -0.028 0.000 2.380 86 V HA 0.317 4.437 4.120 0.000 0.000 0.286 86 V C -0.251 175.834 176.094 -0.015 0.000 1.015 86 V CA -0.727 61.556 62.300 -0.028 0.000 0.834 86 V CB 1.601 33.413 31.823 -0.018 0.000 1.009 86 V HN 0.755 nan 8.190 nan 0.000 0.428 87 E N 4.988 125.180 120.200 -0.014 0.000 2.288 87 E HA 0.645 4.995 4.350 0.000 0.000 0.268 87 E C -1.268 175.344 176.600 0.019 0.000 0.885 87 E CA -0.968 55.433 56.400 0.003 0.000 0.767 87 E CB 3.040 32.742 29.700 0.004 0.000 1.220 87 E HN 0.478 nan 8.360 nan 0.000 0.427 88 L N 3.558 124.795 121.223 0.023 0.000 2.290 88 L HA 0.304 4.644 4.340 0.000 0.000 0.284 88 L C -0.881 176.014 176.870 0.041 0.000 1.078 88 L CA -0.734 54.127 54.840 0.034 0.000 0.815 88 L CB 0.473 42.547 42.059 0.025 0.000 1.162 88 L HN 0.650 nan 8.230 nan 0.000 0.435 89 L N 6.426 127.684 121.223 0.058 0.000 2.417 89 L HA 0.200 4.540 4.340 0.000 0.000 0.258 89 L C 1.297 178.193 176.870 0.044 0.000 1.088 89 L CA -0.257 54.617 54.840 0.058 0.000 0.975 89 L CB 0.835 42.946 42.059 0.088 0.000 1.341 89 L HN 0.733 nan 8.230 nan 0.000 0.431 90 K N 2.155 122.574 120.400 0.032 0.000 2.052 90 K HA -0.294 4.026 4.320 0.000 0.000 0.215 90 K C 1.976 178.589 176.600 0.021 0.000 1.053 90 K CA 2.234 58.535 56.287 0.024 0.000 0.934 90 K CB 0.083 32.593 32.500 0.017 0.000 0.717 90 K HN 0.664 nan 8.250 nan 0.000 0.450 91 A N 1.000 123.831 122.820 0.018 0.000 1.908 91 A HA -0.198 4.122 4.320 0.000 0.000 0.218 91 A C 1.723 179.314 177.584 0.012 0.000 1.181 91 A CA 1.935 53.980 52.037 0.013 0.000 0.627 91 A CB -0.471 18.536 19.000 0.011 0.000 0.818 91 A HN 0.557 nan 8.150 nan 0.000 0.445 92 E N -0.607 119.604 120.200 0.017 0.000 2.482 92 E HA 0.023 4.373 4.350 0.000 0.000 0.196 92 E C -0.366 176.244 176.600 0.016 0.000 1.047 92 E CA 0.120 56.527 56.400 0.011 0.000 0.869 92 E CB -0.087 29.621 29.700 0.013 0.000 0.836 92 E HN 0.529 nan 8.360 nan 0.000 0.520 93 K N 0.584 120.999 120.400 0.025 0.000 3.148 93 K HA -0.241 4.079 4.320 0.000 0.000 0.267 93 K C -0.203 176.423 176.600 0.044 0.000 0.996 93 K CA 0.430 56.734 56.287 0.029 0.000 0.737 93 K CB -1.234 31.278 32.500 0.019 0.000 1.308 93 K HN 0.096 nan 8.250 nan 0.000 0.470 94 R N -0.139 120.400 120.500 0.065 0.000 2.698 94 R HA 0.493 4.833 4.340 0.000 0.000 0.275 94 R C -1.386 174.996 176.300 0.136 0.000 1.001 94 R CA -0.823 55.343 56.100 0.111 0.000 0.896 94 R CB 1.923 32.293 30.300 0.116 0.000 1.218 94 R HN -0.002 nan 8.270 nan 0.000 0.462 95 V N 4.104 124.110 119.914 0.153 0.000 2.398 95 V HA 0.498 4.618 4.120 0.000 0.000 0.286 95 V C -0.173 175.985 176.094 0.108 0.000 1.026 95 V CA -0.632 61.732 62.300 0.107 0.000 0.868 95 V CB 1.444 33.307 31.823 0.068 0.000 0.982 95 V HN 0.685 nan 8.190 nan 0.000 0.443 96 R N 4.673 125.191 120.500 0.029 0.000 2.393 96 R HA 0.747 5.087 4.340 0.000 0.000 0.310 96 R C -1.381 174.797 176.300 -0.203 0.000 0.968 96 R CA -0.537 55.449 56.100 -0.190 0.000 0.867 96 R CB 1.220 31.453 30.300 -0.113 0.000 1.124 96 R HN 0.677 nan 8.270 nan 0.000 0.450 97 I N 2.945 123.328 120.570 -0.312 0.000 2.509 97 I HA 0.346 4.516 4.170 0.000 0.000 0.293 97 I C -0.584 175.412 176.117 -0.202 0.000 1.020 97 I CA -0.494 60.693 61.300 -0.188 0.000 1.088 97 I CB 2.218 40.138 38.000 -0.132 0.000 1.267 97 I HN 0.586 nan 8.210 nan 0.000 0.430 98 E N 4.561 124.690 120.200 -0.119 0.000 2.314 98 E HA 0.829 5.179 4.350 0.000 0.000 0.272 98 E C -1.357 175.215 176.600 -0.046 0.000 0.884 98 E CA -1.071 55.278 56.400 -0.085 0.000 0.753 98 E CB 2.730 32.388 29.700 -0.071 0.000 1.213 98 E HN 0.625 nan 8.360 nan 0.000 0.432 99 A N 1.686 124.491 122.820 -0.025 0.000 2.455 99 A HA 0.665 4.986 4.320 0.000 0.000 0.300 99 A C -0.948 176.642 177.584 0.010 0.000 1.040 99 A CA -0.605 51.426 52.037 -0.009 0.000 0.697 99 A CB 1.943 20.937 19.000 -0.010 0.000 1.265 99 A HN 0.407 nan 8.150 nan 0.000 0.407 100 T N 1.790 116.351 114.554 0.011 0.000 2.809 100 T HA 0.575 4.925 4.350 0.000 0.000 0.284 100 T C -0.651 174.061 174.700 0.020 0.000 0.992 100 T CA -0.283 61.833 62.100 0.027 0.000 0.957 100 T CB 1.191 70.072 68.868 0.022 0.000 0.942 100 T HN 0.563 nan 8.240 nan 0.000 0.439 101 V N 4.047 123.979 119.914 0.029 0.000 2.715 101 V HA 0.641 4.761 4.120 0.000 0.000 0.310 101 V C -0.243 175.866 176.094 0.025 0.000 1.054 101 V CA -0.890 61.422 62.300 0.020 0.000 0.928 101 V CB 2.153 33.988 31.823 0.019 0.000 1.007 101 V HN 0.741 nan 8.190 nan 0.000 0.437 102 K N 1.147 121.556 120.400 0.014 0.000 2.482 102 K HA 0.838 5.158 4.320 0.000 0.000 0.257 102 K C -0.907 175.702 176.600 0.016 0.000 0.969 102 K CA -0.662 55.633 56.287 0.014 0.000 0.842 102 K CB 2.447 34.939 32.500 -0.014 0.000 1.359 102 K HN 0.748 nan 8.250 nan 0.000 0.441 103 T N 0.033 114.608 114.554 0.036 0.000 2.718 103 T HA 0.268 4.618 4.350 0.000 0.000 0.306 103 T C -1.992 172.778 174.700 0.117 0.000 1.485 103 T CA -0.788 61.343 62.100 0.053 0.000 0.997 103 T CB 1.394 70.288 68.868 0.044 0.000 1.504 103 T HN 0.496 nan 8.240 nan 0.000 0.497 104 K N 1.614 122.092 120.400 0.130 0.000 2.521 104 K HA 0.749 5.070 4.320 0.000 0.000 0.248 104 K C -0.944 175.709 176.600 0.088 0.000 0.978 104 K CA -0.441 55.962 56.287 0.194 0.000 0.947 104 K CB 0.554 33.195 32.500 0.236 0.000 1.165 104 K HN 0.783 nan 8.250 nan 0.000 0.445 105 A N 3.145 125.997 122.820 0.053 0.000 2.515 105 A HA 0.351 4.671 4.320 0.000 0.000 0.299 105 A C -0.708 176.858 177.584 -0.029 0.000 1.179 105 A CA -0.641 51.400 52.037 0.005 0.000 0.656 105 A CB 0.875 19.875 19.000 -0.002 0.000 1.306 105 A HN 0.598 nan 8.150 nan 0.000 0.459 106 E N -0.141 120.021 120.200 -0.063 0.000 2.472 106 E HA 0.253 4.604 4.350 0.000 0.000 0.196 106 E C -0.206 176.316 176.600 -0.130 0.000 1.033 106 E CA 0.909 57.255 56.400 -0.089 0.000 0.886 106 E CB 0.637 30.280 29.700 -0.095 0.000 0.944 106 E HN 0.506 nan 8.360 nan 0.000 0.492 107 T N -0.351 114.115 114.554 -0.148 0.000 2.903 107 T HA 0.593 4.943 4.350 0.000 0.000 0.299 107 T C 0.296 174.945 174.700 -0.085 0.000 1.093 107 T CA -0.638 61.361 62.100 -0.169 0.000 1.002 107 T CB 1.835 70.493 68.868 -0.350 0.000 1.127 107 T HN 0.132 nan 8.240 nan 0.000 0.488 108 G N 0.097 108.858 108.800 -0.064 0.000 2.667 108 G HA2 0.426 4.386 3.960 0.000 0.000 0.250 108 G HA3 0.426 4.386 3.960 0.000 0.000 0.250 108 G C 0.604 175.494 174.900 -0.017 0.000 1.212 108 G CA -0.458 44.621 45.100 -0.035 0.000 0.874 108 G HN 0.889 nan 8.290 nan 0.000 0.561 109 V N -1.625 118.287 119.914 -0.004 0.000 2.982 109 V HA 0.312 4.432 4.120 0.000 0.000 0.368 109 V C 1.056 177.152 176.094 0.003 0.000 1.350 109 V CA -0.204 62.100 62.300 0.007 0.000 1.251 109 V CB -0.053 31.781 31.823 0.018 0.000 1.284 109 V HN 0.580 nan 8.190 nan 0.000 0.533 110 E N 0.537 120.727 120.200 -0.015 0.000 2.110 110 E HA -0.099 4.251 4.350 0.000 0.000 0.193 110 E C 1.979 178.570 176.600 -0.014 0.000 0.988 110 E CA 1.551 57.936 56.400 -0.025 0.000 0.804 110 E CB -0.234 29.423 29.700 -0.072 0.000 0.745 110 E HN 0.419 nan 8.360 nan 0.000 0.458 111 M N 0.355 119.949 119.600 -0.010 0.000 2.159 111 M HA -0.115 4.365 4.480 0.000 0.000 0.263 111 M C 1.823 178.125 176.300 0.003 0.000 1.063 111 M CA 1.461 56.758 55.300 -0.004 0.000 1.110 111 M CB -0.745 31.857 32.600 0.003 0.000 1.374 111 M HN 0.006 nan 8.290 nan 0.000 0.411 112 E N 0.477 120.682 120.200 0.008 0.000 2.110 112 E HA -0.062 4.288 4.350 0.000 0.000 0.193 112 E C 2.126 178.731 176.600 0.009 0.000 0.988 112 E CA 1.618 58.024 56.400 0.010 0.000 0.804 112 E CB -0.398 29.310 29.700 0.013 0.000 0.745 112 E HN 0.503 nan 8.360 nan 0.000 0.458 113 A N 0.468 123.295 122.820 0.012 0.000 1.898 113 A HA -0.153 4.168 4.320 0.000 0.000 0.216 113 A C 2.081 179.671 177.584 0.010 0.000 1.181 113 A CA 1.325 53.371 52.037 0.015 0.000 0.620 113 A CB -0.305 18.713 19.000 0.030 0.000 0.819 113 A HN 0.120 nan 8.150 nan 0.000 0.442 114 M N -0.365 119.240 119.600 0.008 0.000 2.132 114 M HA -0.099 4.381 4.480 0.000 0.000 0.263 114 M C 2.190 178.491 176.300 0.001 0.000 1.065 114 M CA 1.975 57.278 55.300 0.005 0.000 1.122 114 M CB -1.819 30.782 32.600 0.000 0.000 1.365 114 M HN 0.432 nan 8.290 nan 0.000 0.411 115 T N 1.157 115.712 114.554 0.001 0.000 2.777 115 T HA -0.037 4.313 4.350 0.000 0.000 0.266 115 T C 1.927 176.627 174.700 -0.000 0.000 1.040 115 T CA 1.507 63.607 62.100 -0.000 0.000 1.141 115 T CB -0.305 68.564 68.868 0.001 0.000 0.868 115 T HN 0.473 nan 8.240 nan 0.000 0.444 116 A N 0.664 123.484 122.820 -0.000 0.000 1.883 116 A HA -0.149 4.171 4.320 0.000 0.000 0.217 116 A C 2.706 180.285 177.584 -0.008 0.000 1.186 116 A CA 1.638 53.673 52.037 -0.003 0.000 0.624 116 A CB -1.335 17.663 19.000 -0.002 0.000 0.822 116 A HN 0.628 nan 8.150 nan 0.000 0.444 117 C N -1.222 118.071 119.300 -0.013 0.000 2.453 117 C HA 0.107 4.567 4.460 0.000 0.000 0.277 117 C C 3.348 178.329 174.990 -0.016 0.000 1.262 117 C CA 0.696 59.698 59.018 -0.025 0.000 1.718 117 C CB -1.336 26.382 27.740 -0.035 0.000 2.031 117 C HN 0.709 nan 8.230 nan 0.000 0.480 118 A N 0.346 123.162 122.820 -0.006 0.000 1.883 118 A HA -0.123 4.197 4.320 0.000 0.000 0.217 118 A C 2.259 179.845 177.584 0.003 0.000 1.186 118 A CA 2.286 54.323 52.037 -0.001 0.000 0.624 118 A CB -0.780 18.220 19.000 -0.001 0.000 0.822 118 A HN 0.374 nan 8.150 nan 0.000 0.444 119 V N -0.258 119.657 119.914 0.003 0.000 2.515 119 V HA -0.178 3.942 4.120 0.000 0.000 0.250 119 V C 2.996 179.098 176.094 0.014 0.000 1.058 119 V CA 1.676 63.981 62.300 0.009 0.000 1.064 119 V CB -1.151 30.677 31.823 0.007 0.000 0.675 119 V HN 0.617 nan 8.190 nan 0.000 0.461 120 A N 0.238 123.062 122.820 0.007 0.000 1.902 120 A HA -0.108 4.212 4.320 0.000 0.000 0.217 120 A C 2.437 180.033 177.584 0.020 0.000 1.181 120 A CA 2.013 54.054 52.037 0.007 0.000 0.623 120 A CB -0.734 18.262 19.000 -0.008 0.000 0.818 120 A HN 0.550 nan 8.150 nan 0.000 0.443 121 A N -0.345 122.486 122.820 0.018 0.000 1.902 121 A HA -0.030 4.290 4.320 0.000 0.000 0.217 121 A C 2.165 179.794 177.584 0.075 0.000 1.181 121 A CA 1.456 53.517 52.037 0.040 0.000 0.623 121 A CB -0.580 18.437 19.000 0.029 0.000 0.818 121 A HN 0.470 nan 8.150 nan 0.000 0.443 122 L N -0.732 120.526 121.223 0.058 0.000 2.083 122 L HA -0.159 4.181 4.340 0.000 0.000 0.209 122 L C 2.739 179.687 176.870 0.130 0.000 1.083 122 L CA 1.752 56.641 54.840 0.082 0.000 0.752 122 L CB -0.700 41.382 42.059 0.039 0.000 0.899 122 L HN 0.353 nan 8.230 nan 0.000 0.433 123 T N -0.927 113.675 114.554 0.081 0.000 2.821 123 T HA -0.126 4.224 4.350 0.000 0.000 0.267 123 T C 1.991 176.731 174.700 0.067 0.000 1.046 123 T CA 1.031 63.171 62.100 0.067 0.000 1.139 123 T CB -0.099 68.791 68.868 0.037 0.000 0.871 123 T HN 0.052 nan 8.240 nan 0.000 0.454 124 V N 0.617 120.575 119.914 0.073 0.000 2.295 124 V HA -0.181 3.939 4.120 0.000 0.000 0.246 124 V C 2.006 178.142 176.094 0.070 0.000 1.049 124 V CA 1.608 63.944 62.300 0.059 0.000 1.024 124 V CB -0.707 31.155 31.823 0.064 0.000 0.648 124 V HN 0.504 nan 8.190 nan 0.000 0.447 125 Y N 1.555 121.863 120.300 0.012 0.000 2.128 125 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 125 Y C 2.363 178.269 175.900 0.010 0.000 1.154 125 Y CA 2.319 60.427 58.100 0.013 0.000 1.149 125 Y CB -0.461 38.007 38.460 0.014 0.000 0.976 125 Y HN 0.444 nan 8.280 nan 0.000 0.505 126 D N -0.694 119.749 120.400 0.071 0.000 2.144 126 D HA -0.190 4.450 4.640 0.000 0.000 0.199 126 D C 1.782 178.035 176.300 -0.077 0.000 0.984 126 D CA 1.587 55.584 54.000 -0.006 0.000 0.834 126 D CB -0.090 40.751 40.800 0.067 0.000 0.955 126 D HN 0.273 nan 8.370 nan 0.000 0.465 127 M N -0.425 119.145 119.600 -0.052 0.000 2.619 127 M HA 0.112 4.592 4.480 0.000 0.000 0.251 127 M C 1.058 177.311 176.300 -0.078 0.000 1.106 127 M CA 0.676 55.946 55.300 -0.049 0.000 1.086 127 M CB 0.032 32.620 32.600 -0.020 0.000 1.465 127 M HN 0.194 nan 8.290 nan 0.000 0.506 128 L N -0.740 120.401 121.223 -0.137 0.000 3.217 128 L HA 0.074 4.414 4.340 0.000 0.000 0.288 128 L C 1.787 178.525 176.870 -0.221 0.000 1.202 128 L CA -0.056 54.700 54.840 -0.140 0.000 1.027 128 L CB 0.132 42.134 42.059 -0.095 0.000 1.427 128 L HN 0.217 nan 8.230 nan 0.000 0.600 129 K N 0.863 121.039 120.400 -0.374 0.000 2.362 129 K HA 0.013 4.333 4.320 0.000 0.000 0.200 129 K C 1.806 178.282 176.600 -0.206 0.000 1.046 129 K CA 1.182 57.203 56.287 -0.443 0.000 0.952 129 K CB -0.165 31.900 32.500 -0.724 0.000 0.753 129 K HN 0.160 nan 8.250 nan 0.000 0.466 130 A N 1.391 124.125 122.820 -0.143 0.000 2.015 130 A HA 0.059 4.379 4.320 0.000 0.000 0.219 130 A C 2.339 179.884 177.584 -0.065 0.000 1.163 130 A CA 1.436 53.424 52.037 -0.081 0.000 0.646 130 A CB -0.478 18.485 19.000 -0.061 0.000 0.806 130 A HN 0.497 nan 8.150 nan 0.000 0.448 131 A N -1.725 121.051 122.820 -0.075 0.000 1.956 131 A HA 0.443 4.763 4.320 0.000 0.000 0.212 131 A C 0.902 178.459 177.584 -0.046 0.000 1.188 131 A CA 1.011 53.018 52.037 -0.051 0.000 0.675 131 A CB 0.168 19.140 19.000 -0.045 0.000 0.845 131 A HN 0.363 nan 8.150 nan 0.000 0.455 132 S N -0.370 115.289 115.700 -0.068 0.000 2.689 132 S HA 0.293 4.763 4.470 0.000 0.000 0.274 132 S C -0.113 174.453 174.600 -0.056 0.000 1.176 132 S CA -0.726 57.450 58.200 -0.040 0.000 1.014 132 S CB 1.599 64.789 63.200 -0.016 0.000 1.071 132 S HN 0.243 nan 8.310 nan 0.000 0.478 133 K N 1.605 122.003 120.400 -0.003 0.000 2.366 133 K HA 0.070 4.390 4.320 0.000 0.000 0.198 133 K C 1.736 178.450 176.600 0.189 0.000 1.044 133 K CA 0.634 56.962 56.287 0.069 0.000 0.973 133 K CB -0.305 32.243 32.500 0.080 0.000 0.767 133 K HN 0.740 nan 8.250 nan 0.000 0.475 134 G N 1.056 109.928 108.800 0.120 0.000 2.920 134 G HA2 0.017 3.977 3.960 0.000 0.000 0.208 134 G HA3 0.017 3.977 3.960 0.000 0.000 0.208 134 G C 0.625 175.617 174.900 0.154 0.000 1.159 134 G CA -0.297 44.877 45.100 0.124 0.000 0.784 134 G HN 0.105 nan 8.290 nan 0.000 0.535 135 L N 1.038 122.387 121.223 0.210 0.000 2.543 135 L HA 0.091 4.431 4.340 0.000 0.000 0.285 135 L C -0.070 176.929 176.870 0.215 0.000 1.236 135 L CA 0.034 55.003 54.840 0.215 0.000 0.871 135 L CB 0.732 42.939 42.059 0.246 0.000 1.121 135 L HN -0.168 nan 8.230 nan 0.000 0.501 136 V N 4.898 124.890 119.914 0.130 0.000 2.495 136 V HA 0.389 4.509 4.120 0.000 0.000 0.298 136 V C 0.213 176.353 176.094 0.078 0.000 1.031 136 V CA -0.481 61.863 62.300 0.073 0.000 0.871 136 V CB 1.987 33.839 31.823 0.048 0.000 0.988 136 V HN 0.469 nan 8.190 nan 0.000 0.432 137 I N 4.776 125.370 120.570 0.040 0.000 2.342 137 I HA 0.461 4.631 4.170 0.000 0.000 0.291 137 I C 0.406 176.564 176.117 0.067 0.000 1.010 137 I CA 0.415 61.750 61.300 0.059 0.000 1.308 137 I CB 1.426 39.434 38.000 0.015 0.000 1.400 137 I HN 0.803 nan 8.210 nan 0.000 0.488 138 S N 5.153 120.927 115.700 0.123 0.000 2.595 138 S HA 0.408 4.878 4.470 0.000 0.000 0.281 138 S C -0.500 174.226 174.600 0.210 0.000 1.117 138 S CA -0.705 57.569 58.200 0.123 0.000 0.873 138 S CB 2.107 65.355 63.200 0.080 0.000 1.108 138 S HN 0.575 nan 8.310 nan 0.000 0.477 139 Q N -0.074 119.822 119.800 0.159 0.000 2.452 139 Q HA -0.110 4.230 4.340 0.000 0.000 0.318 139 Q C -0.608 175.518 176.000 0.210 0.000 1.386 139 Q CA 0.499 56.423 55.803 0.203 0.000 0.872 139 Q CB -2.198 26.699 28.738 0.265 0.000 1.151 139 Q HN 0.745 nan 8.270 nan 0.000 0.417 140 V N 1.935 121.921 119.914 0.121 0.000 2.415 140 V HA 0.259 4.379 4.120 0.000 0.000 0.267 140 V C 1.011 177.153 176.094 0.081 0.000 1.042 140 V CA 0.576 62.922 62.300 0.077 0.000 1.000 140 V CB 0.324 32.173 31.823 0.042 0.000 1.015 140 V HN 0.414 nan 8.190 nan 0.000 0.478 141 R N 3.937 124.492 120.500 0.091 0.000 2.739 141 R HA 0.724 5.064 4.340 0.000 0.000 0.271 141 R C -1.617 174.755 176.300 0.121 0.000 1.010 141 R CA -1.152 55.014 56.100 0.109 0.000 0.897 141 R CB 1.611 32.000 30.300 0.148 0.000 1.236 141 R HN 0.405 nan 8.270 nan 0.000 0.466 142 L N 1.991 123.304 121.223 0.149 0.000 2.349 142 L HA 0.292 4.632 4.340 0.000 0.000 0.275 142 L C 0.092 177.189 176.870 0.378 0.000 1.115 142 L CA -0.109 54.852 54.840 0.203 0.000 0.820 142 L CB 1.067 43.182 42.059 0.093 0.000 1.135 142 L HN 0.820 nan 8.230 nan 0.000 0.445 143 L N 3.696 125.119 121.223 0.333 0.000 2.577 143 L HA 0.297 4.637 4.340 0.000 0.000 0.225 143 L C 0.071 177.148 176.870 0.345 0.000 1.053 143 L CA -0.159 54.846 54.840 0.276 0.000 0.866 143 L CB 0.097 42.251 42.059 0.159 0.000 1.132 143 L HN 0.626 nan 8.230 nan 0.000 0.486 144 H N 0.751 120.002 119.070 0.302 0.000 3.060 144 H HA 0.404 4.960 4.556 0.000 0.000 0.330 144 H C -1.799 173.696 175.328 0.279 0.000 1.305 144 H CA -0.647 55.572 56.048 0.285 0.000 1.209 144 H CB 2.414 32.245 29.762 0.116 0.000 1.913 144 H HN 0.005 nan 8.280 nan 0.000 0.534 145 K N 2.417 122.560 120.400 -0.429 0.000 2.587 145 K HA 0.826 5.146 4.320 0.000 0.000 0.276 145 K C -2.169 174.208 176.600 -0.371 0.000 0.956 145 K CA -0.221 55.914 56.287 -0.253 0.000 0.857 145 K CB 1.764 34.228 32.500 -0.060 0.000 1.431 145 K HN 0.753 nan 8.250 nan 0.000 0.420 146 A N -0.176 122.565 122.820 -0.131 0.000 2.566 146 A HA 0.805 5.125 4.320 0.000 0.000 0.290 146 A C 0.412 178.014 177.584 0.029 0.000 1.071 146 A CA -0.187 51.830 52.037 -0.035 0.000 0.658 146 A CB 0.644 19.665 19.000 0.035 0.000 1.285 146 A HN 1.919 nan 8.150 nan 0.000 0.427 147 G N -1.421 107.406 108.800 0.044 0.000 2.307 147 G HA2 0.265 4.225 3.960 0.000 0.000 0.210 147 G HA3 0.265 4.225 3.960 0.000 0.000 0.210 147 G C 1.110 176.022 174.900 0.019 0.000 1.005 147 G CA 0.735 45.867 45.100 0.054 0.000 0.634 147 G HN 2.165 nan 8.290 nan 0.000 0.496 148 G N 0.196 108.997 108.800 0.002 0.000 2.568 148 G HA2 0.565 4.525 3.960 0.000 0.000 0.293 148 G HA3 0.565 4.525 3.960 0.000 0.000 0.293 148 G C 1.200 176.093 174.900 -0.011 0.000 1.347 148 G CA 0.650 45.742 45.100 -0.014 0.000 1.039 148 G HN 0.499 nan 8.290 nan 0.000 0.523 149 K N -0.205 120.184 120.400 -0.019 0.000 2.020 149 K HA -0.188 4.132 4.320 0.000 0.000 0.212 149 K C 2.339 178.937 176.600 -0.004 0.000 1.050 149 K CA 2.281 58.559 56.287 -0.014 0.000 0.929 149 K CB -1.472 31.017 32.500 -0.018 0.000 0.714 149 K HN 0.461 nan 8.250 nan 0.000 0.443 150 S N 0.630 116.326 115.700 -0.006 0.000 2.440 150 S HA 0.043 4.513 4.470 0.000 0.000 0.238 150 S C 1.380 175.996 174.600 0.027 0.000 1.010 150 S CA 0.722 58.927 58.200 0.007 0.000 0.972 150 S CB -0.936 62.260 63.200 -0.006 0.000 0.774 150 S HN 0.869 nan 8.310 nan 0.000 0.501 151 G N 1.396 110.209 108.800 0.022 0.000 2.542 151 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 151 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 151 G C -0.820 174.108 174.900 0.046 0.000 1.286 151 G CA -0.233 44.888 45.100 0.035 0.000 0.904 151 G HN 0.395 nan 8.290 nan 0.000 0.577 152 E N -0.553 119.682 120.200 0.058 0.000 2.383 152 E HA 0.447 4.797 4.350 0.000 0.000 0.264 152 E C -0.748 175.927 176.600 0.126 0.000 1.050 152 E CA 0.279 56.713 56.400 0.057 0.000 0.896 152 E CB 1.662 31.411 29.700 0.081 0.000 0.982 152 E HN 0.585 nan 8.360 nan 0.000 0.424 153 W N 2.110 123.322 121.300 -0.147 0.000 3.425 153 W HA 0.352 5.012 4.660 0.000 0.000 0.318 153 W C -1.176 175.306 176.519 -0.061 0.000 1.201 153 W CA -0.603 56.689 57.345 -0.089 0.000 1.212 153 W CB 1.277 30.681 29.460 -0.094 0.000 1.355 153 W HN 0.386 nan 8.180 nan 0.000 0.515 154 R N 4.177 124.206 120.500 -0.785 0.000 2.584 154 R HA 0.438 4.778 4.340 0.000 0.000 0.276 154 R C -0.791 174.904 176.300 -1.008 0.000 1.046 154 R CA -0.895 54.848 56.100 -0.595 0.000 0.906 154 R CB 1.643 31.855 30.300 -0.147 0.000 1.215 154 R HN 0.605 nan 8.270 nan 0.000 0.449 155 R N 2.718 122.775 120.500 -0.738 0.000 2.370 155 R HA 0.078 4.418 4.340 0.000 0.000 0.309 155 R C -0.303 175.842 176.300 -0.259 0.000 1.059 155 R CA 0.146 55.964 56.100 -0.471 0.000 0.981 155 R CB 0.746 30.976 30.300 -0.118 0.000 0.972 155 R HN 0.541 nan 8.270 nan 0.000 0.437 156 E N 0.000 120.070 120.200 -0.217 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 156 E CB 0.000 29.624 29.700 -0.127 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440