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 3p5m_1_F DATA FIRST_RESID -1 DATA SEQUENCE GSMNGISVEH DGAVLRIRLD RPEKLNAVDT PMLEELSVHI RDAEADESVR DATA SEQUENCE AVLLTGAGRA FCSGGDLXXX DTAGAADAAN RVVRAITSLP KPVIAGVHGA DATA SEQUENCE AVGFGCSLAL ACDLVVAAPA SYFQLAFTRV GLMPDGGASA LLPLLIGRAR DATA SEQUENCE TSRMAMTAEK ISAATAFEWG MISHITSADE YESVLTDVLR SVSGGPTLAF DATA SEQUENCE GWTKRALAAA TLAELEPVQA IEAEGQLALV ETADFREGAR AFRERRTPNF DATA SEQUENCE RGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 0 S N -0.143 115.555 115.700 -0.004 0.000 2.681 0 S HA 0.753 5.231 4.470 0.013 0.000 0.299 0 S C -0.297 174.307 174.600 0.008 0.000 1.113 0 S CA -0.578 57.618 58.200 -0.007 0.000 1.013 0 S CB 1.388 64.581 63.200 -0.011 0.000 1.076 0 S HN 0.443 nan 8.310 nan 0.000 0.534 1 M N 3.167 122.778 119.600 0.019 0.000 2.149 1 M HA 0.352 4.840 4.480 0.013 0.000 0.342 1 M C -0.181 176.146 176.300 0.044 0.000 1.068 1 M CA -0.142 55.182 55.300 0.040 0.000 0.991 1 M CB 0.424 33.066 32.600 0.070 0.000 1.596 1 M HN 0.651 nan 8.290 nan 0.000 0.439 2 N N 2.646 121.364 118.700 0.031 0.000 2.727 2 N HA -0.192 4.555 4.740 0.013 0.000 0.249 2 N C 0.823 176.347 175.510 0.022 0.000 1.048 2 N CA 1.276 54.342 53.050 0.026 0.000 0.714 2 N CB -1.272 37.233 38.487 0.031 0.000 0.959 2 N HN 1.181 nan 8.380 nan 0.000 0.544 3 G N -1.579 107.229 108.800 0.014 0.000 2.162 3 G HA2 -0.299 3.669 3.960 0.013 0.000 0.260 3 G HA3 -0.299 3.669 3.960 0.013 0.000 0.260 3 G C -0.041 174.860 174.900 0.001 0.000 0.976 3 G CA 0.531 45.634 45.100 0.005 0.000 0.655 3 G HN 0.448 nan 8.290 nan 0.000 0.533 4 I N 1.301 121.877 120.570 0.009 0.000 2.433 4 I HA 0.607 4.785 4.170 0.013 0.000 0.292 4 I C 0.439 176.527 176.117 -0.049 0.000 1.001 4 I CA -0.831 60.465 61.300 -0.007 0.000 1.119 4 I CB 1.645 39.670 38.000 0.041 0.000 1.289 4 I HN 0.373 nan 8.210 nan 0.000 0.438 5 S N 6.014 121.671 115.700 -0.072 0.000 2.503 5 S HA 0.837 5.315 4.470 0.013 0.000 0.301 5 S C -0.857 173.656 174.600 -0.145 0.000 1.087 5 S CA -0.505 57.637 58.200 -0.097 0.000 1.042 5 S CB 2.117 65.283 63.200 -0.056 0.000 1.043 5 S HN 0.295 nan 8.310 nan 0.000 0.489 6 V N 3.573 123.374 119.914 -0.188 0.000 2.735 6 V HA 0.757 4.885 4.120 0.013 0.000 0.310 6 V C -0.455 175.567 176.094 -0.119 0.000 1.061 6 V CA -0.563 61.607 62.300 -0.217 0.000 0.913 6 V CB 1.546 33.130 31.823 -0.399 0.000 1.005 6 V HN 1.088 nan 8.190 nan 0.000 0.428 7 E N 2.463 122.593 120.200 -0.116 0.000 2.407 7 E HA 0.539 4.897 4.350 0.013 0.000 0.279 7 E C -1.819 174.720 176.600 -0.102 0.000 1.012 7 E CA -0.972 55.407 56.400 -0.035 0.000 0.800 7 E CB 2.086 31.778 29.700 -0.014 0.000 1.276 7 E HN 0.676 nan 8.360 nan 0.000 0.452 8 H N 0.248 119.311 119.070 -0.013 0.000 2.467 8 H HA 0.426 4.990 4.556 0.013 0.000 0.326 8 H C -1.339 173.986 175.328 -0.005 0.000 1.094 8 H CA -0.352 55.694 56.048 -0.004 0.000 1.253 8 H CB 1.621 31.384 29.762 0.002 0.000 1.439 8 H HN 0.523 nan 8.280 nan 0.000 0.479 9 D N 2.673 123.122 120.400 0.081 0.000 2.408 9 D HA 0.371 5.018 4.640 0.013 0.000 0.261 9 D C 0.963 177.294 176.300 0.052 0.000 1.190 9 D CA 0.550 54.580 54.000 0.050 0.000 0.910 9 D CB -0.002 40.805 40.800 0.013 0.000 1.097 9 D HN 0.788 nan 8.370 nan 0.000 0.522 10 G N 2.987 111.824 108.800 0.062 0.000 2.596 10 G HA2 -0.318 3.649 3.960 0.013 0.000 0.304 10 G HA3 -0.318 3.649 3.960 0.013 0.000 0.304 10 G C 1.054 176.001 174.900 0.078 0.000 1.189 10 G CA 0.348 45.480 45.100 0.053 0.000 0.986 10 G HN 1.102 nan 8.290 nan 0.000 0.548 11 A N -0.437 122.421 122.820 0.063 0.000 2.307 11 A HA 0.618 4.945 4.320 0.013 0.000 0.218 11 A C 0.730 178.353 177.584 0.067 0.000 1.228 11 A CA 1.279 53.360 52.037 0.073 0.000 0.857 11 A CB 0.026 19.060 19.000 0.058 0.000 0.897 11 A HN 1.377 nan 8.150 nan 0.000 0.495 12 V N 0.761 120.704 119.914 0.049 0.000 2.394 12 V HA 0.306 4.433 4.120 0.013 0.000 0.282 12 V C -0.302 175.766 176.094 -0.043 0.000 1.031 12 V CA -0.608 61.698 62.300 0.010 0.000 0.881 12 V CB 1.354 33.175 31.823 -0.003 0.000 0.982 12 V HN 0.411 nan 8.190 nan 0.000 0.451 13 L N 6.993 128.159 121.223 -0.094 0.000 2.260 13 L HA 0.446 4.793 4.340 0.013 0.000 0.289 13 L C 0.380 177.168 176.870 -0.137 0.000 1.057 13 L CA 0.278 54.978 54.840 -0.234 0.000 0.811 13 L CB 0.351 42.270 42.059 -0.233 0.000 1.184 13 L HN 0.531 nan 8.230 nan 0.000 0.429 14 R N 6.596 127.010 120.500 -0.144 0.000 2.229 14 R HA 0.476 4.824 4.340 0.013 0.000 0.328 14 R C -0.962 175.284 176.300 -0.090 0.000 1.009 14 R CA -0.449 55.602 56.100 -0.082 0.000 0.864 14 R CB 0.960 31.223 30.300 -0.060 0.000 1.085 14 R HN 0.630 nan 8.270 nan 0.000 0.453 15 I N 3.326 123.866 120.570 -0.050 0.000 2.362 15 I HA 0.342 4.520 4.170 0.013 0.000 0.289 15 I C 0.151 176.256 176.117 -0.021 0.000 0.994 15 I CA -0.556 60.715 61.300 -0.048 0.000 1.158 15 I CB 1.610 39.604 38.000 -0.009 0.000 1.315 15 I HN 0.316 nan 8.210 nan 0.000 0.451 16 R N 6.303 126.779 120.500 -0.040 0.000 2.439 16 R HA 0.455 4.802 4.340 0.013 0.000 0.310 16 R C -1.346 174.927 176.300 -0.045 0.000 0.955 16 R CA -0.969 55.114 56.100 -0.029 0.000 0.853 16 R CB 1.197 31.483 30.300 -0.023 0.000 1.171 16 R HN 0.406 nan 8.270 nan 0.000 0.449 17 L N 3.855 125.033 121.223 -0.075 0.000 2.534 17 L HA 0.070 4.417 4.340 0.013 0.000 0.271 17 L C 0.227 177.061 176.870 -0.059 0.000 1.178 17 L CA 0.990 55.773 54.840 -0.094 0.000 0.907 17 L CB 0.538 42.476 42.059 -0.201 0.000 1.164 17 L HN 0.613 nan 8.230 nan 0.000 0.482 18 D N 3.342 123.719 120.400 -0.039 0.000 2.861 18 D HA 0.233 4.881 4.640 0.013 0.000 0.357 18 D C -0.008 176.283 176.300 -0.015 0.000 1.250 18 D CA -0.250 53.736 54.000 -0.023 0.000 0.802 18 D CB 0.156 40.944 40.800 -0.021 0.000 1.141 18 D HN 0.356 nan 8.370 nan 0.000 0.489 19 R N 1.222 121.711 120.500 -0.018 0.000 2.738 19 R HA 0.222 4.570 4.340 0.013 0.000 0.280 19 R C -1.788 174.507 176.300 -0.007 0.000 1.456 19 R CA -1.223 54.871 56.100 -0.009 0.000 1.612 19 R CB 1.294 31.590 30.300 -0.007 0.000 1.286 19 R HN 0.129 nan 8.270 nan 0.000 0.660 20 P HA -0.248 nan 4.420 nan 0.000 0.219 20 P C 0.892 178.195 177.300 0.005 0.000 1.146 20 P CA 1.334 64.437 63.100 0.005 0.000 0.808 20 P CB 0.372 32.080 31.700 0.014 0.000 0.779 21 E N 1.510 121.713 120.200 0.005 0.000 2.265 21 E HA -0.169 4.188 4.350 0.013 0.000 0.196 21 E C 1.024 177.629 176.600 0.009 0.000 0.996 21 E CA 1.175 57.579 56.400 0.007 0.000 0.832 21 E CB -0.568 29.136 29.700 0.006 0.000 0.756 21 E HN 0.321 nan 8.360 nan 0.000 0.491 22 K N 0.598 121.003 120.400 0.008 0.000 2.537 22 K HA 0.311 4.639 4.320 0.013 0.000 0.206 22 K C 0.096 176.701 176.600 0.009 0.000 1.041 22 K CA -0.165 56.131 56.287 0.015 0.000 1.090 22 K CB 0.460 32.970 32.500 0.017 0.000 0.833 22 K HN -0.022 nan 8.250 nan 0.000 0.493 23 L N 1.221 122.443 121.223 -0.001 0.000 3.839 23 L HA -0.346 4.002 4.340 0.013 0.000 0.416 23 L C -0.731 176.115 176.870 -0.041 0.000 1.195 23 L CA 0.096 54.924 54.840 -0.019 0.000 0.946 23 L CB -1.926 40.125 42.059 -0.013 0.000 1.891 23 L HN 0.515 nan 8.230 nan 0.000 0.963 24 N N -2.874 115.804 118.700 -0.037 0.000 2.747 24 N HA -0.168 4.579 4.740 0.013 0.000 0.249 24 N C 0.590 176.074 175.510 -0.044 0.000 1.107 24 N CA 1.269 54.283 53.050 -0.059 0.000 0.707 24 N CB -0.888 37.527 38.487 -0.120 0.000 1.054 24 N HN 0.733 nan 8.380 nan 0.000 0.555 25 A N -0.018 122.794 122.820 -0.013 0.000 2.531 25 A HA 0.402 4.729 4.320 0.013 0.000 0.236 25 A C 0.964 178.555 177.584 0.011 0.000 1.062 25 A CA 0.273 52.316 52.037 0.009 0.000 0.760 25 A CB 0.514 19.527 19.000 0.023 0.000 0.995 25 A HN 0.621 nan 8.150 nan 0.000 0.501 26 V N 0.578 120.506 119.914 0.023 0.000 2.628 26 V HA 0.794 4.922 4.120 0.013 0.000 0.306 26 V C -0.666 175.420 176.094 -0.014 0.000 1.045 26 V CA -0.724 61.581 62.300 0.009 0.000 0.905 26 V CB 1.720 33.562 31.823 0.031 0.000 0.997 26 V HN 0.989 nan 8.190 nan 0.000 0.436 27 D N 1.599 121.986 120.400 -0.021 0.000 2.553 27 D HA 0.411 5.059 4.640 0.013 0.000 0.249 27 D C 0.878 177.150 176.300 -0.047 0.000 1.062 27 D CA -0.051 53.931 54.000 -0.029 0.000 1.085 27 D CB 1.170 41.964 40.800 -0.010 0.000 1.350 27 D HN 0.382 nan 8.370 nan 0.000 0.575 28 T N -0.069 114.458 114.554 -0.046 0.000 2.684 28 T HA -0.042 4.316 4.350 0.013 0.000 0.267 28 T C -1.120 173.558 174.700 -0.037 0.000 1.036 28 T CA 2.096 64.165 62.100 -0.052 0.000 1.148 28 T CB -1.067 67.775 68.868 -0.043 0.000 0.863 28 T HN 0.419 nan 8.240 nan 0.000 0.436 29 P HA 0.012 nan 4.420 nan 0.000 0.217 29 P C 1.717 179.014 177.300 -0.004 0.000 1.150 29 P CA 0.859 63.952 63.100 -0.012 0.000 0.832 29 P CB -0.130 31.567 31.700 -0.004 0.000 0.787 30 M N -1.197 118.401 119.600 -0.004 0.000 2.159 30 M HA -0.143 4.344 4.480 0.013 0.000 0.263 30 M C 1.678 177.983 176.300 0.009 0.000 1.063 30 M CA 1.814 57.119 55.300 0.008 0.000 1.110 30 M CB -0.534 32.068 32.600 0.004 0.000 1.374 30 M HN -0.128 nan 8.290 nan 0.000 0.411 31 L N -0.316 120.894 121.223 -0.021 0.000 2.109 31 L HA -0.151 4.196 4.340 0.013 0.000 0.207 31 L C 2.488 179.349 176.870 -0.016 0.000 1.086 31 L CA 0.823 55.643 54.840 -0.032 0.000 0.760 31 L CB -0.719 41.268 42.059 -0.119 0.000 0.910 31 L HN 0.272 nan 8.230 nan 0.000 0.437 32 E N 0.045 120.231 120.200 -0.023 0.000 2.072 32 E HA -0.250 4.108 4.350 0.013 0.000 0.191 32 E C 1.997 178.584 176.600 -0.022 0.000 0.985 32 E CA 1.079 57.464 56.400 -0.025 0.000 0.801 32 E CB 0.017 29.700 29.700 -0.029 0.000 0.750 32 E HN 0.404 nan 8.360 nan 0.000 0.452 33 E N 0.987 121.188 120.200 0.001 0.000 2.077 33 E HA -0.168 4.189 4.350 0.013 0.000 0.193 33 E C 2.021 178.668 176.600 0.078 0.000 0.989 33 E CA 0.541 56.956 56.400 0.027 0.000 0.800 33 E CB -0.271 29.485 29.700 0.093 0.000 0.746 33 E HN 0.082 nan 8.360 nan 0.000 0.452 34 L N 0.405 121.682 121.223 0.090 0.000 1.970 34 L HA -0.200 4.147 4.340 0.013 0.000 0.212 34 L C 2.424 179.343 176.870 0.081 0.000 1.071 34 L CA 2.480 57.387 54.840 0.113 0.000 0.751 34 L CB -1.478 40.641 42.059 0.099 0.000 0.889 34 L HN 0.243 nan 8.230 nan 0.000 0.432 35 S N -1.361 114.364 115.700 0.041 0.000 2.372 35 S HA -0.219 4.259 4.470 0.013 0.000 0.227 35 S C 2.038 176.624 174.600 -0.023 0.000 1.044 35 S CA 1.888 60.099 58.200 0.017 0.000 1.050 35 S CB -0.575 62.625 63.200 -0.000 0.000 0.901 35 S HN 0.322 nan 8.310 nan 0.000 0.447 36 V N 2.023 121.879 119.914 -0.095 0.000 2.287 36 V HA -0.154 3.973 4.120 0.013 0.000 0.248 36 V C 2.419 178.382 176.094 -0.218 0.000 1.053 36 V CA 2.156 64.336 62.300 -0.200 0.000 1.027 36 V CB -0.814 30.805 31.823 -0.338 0.000 0.646 36 V HN 0.632 nan 8.190 nan 0.000 0.447 37 H N -0.941 118.138 119.070 0.014 0.000 2.428 37 H HA 0.048 4.612 4.556 0.012 0.000 0.296 37 H C 2.359 177.693 175.328 0.010 0.000 1.062 37 H CA 1.539 57.594 56.048 0.011 0.000 1.350 37 H CB -0.055 29.710 29.762 0.004 0.000 1.403 37 H HN 0.378 nan 8.280 nan 0.000 0.533 38 I N 0.786 121.418 120.570 0.105 0.000 2.179 38 I HA -0.260 3.918 4.170 0.013 0.000 0.242 38 I C 2.654 178.797 176.117 0.044 0.000 1.088 38 I CA 1.237 62.579 61.300 0.069 0.000 1.357 38 I CB -0.143 37.896 38.000 0.064 0.000 1.051 38 I HN 0.092 nan 8.210 nan 0.000 0.409 39 R N 0.225 120.739 120.500 0.023 0.000 2.092 39 R HA -0.161 4.187 4.340 0.013 0.000 0.231 39 R C 1.929 178.239 176.300 0.016 0.000 1.119 39 R CA 1.246 57.352 56.100 0.010 0.000 0.970 39 R CB -0.397 29.899 30.300 -0.007 0.000 0.864 39 R HN 0.296 nan 8.270 nan 0.000 0.440 40 D N 0.783 121.197 120.400 0.023 0.000 2.172 40 D HA -0.178 4.469 4.640 0.013 0.000 0.196 40 D C 1.697 178.035 176.300 0.063 0.000 0.999 40 D CA 1.546 55.575 54.000 0.048 0.000 0.856 40 D CB -0.085 40.771 40.800 0.094 0.000 0.934 40 D HN 0.263 nan 8.370 nan 0.000 0.453 41 A N 0.457 123.313 122.820 0.059 0.000 1.972 41 A HA -0.202 4.125 4.320 0.013 0.000 0.219 41 A C 2.095 179.707 177.584 0.046 0.000 1.169 41 A CA 1.796 53.867 52.037 0.057 0.000 0.635 41 A CB -0.556 18.469 19.000 0.042 0.000 0.810 41 A HN 0.337 nan 8.150 nan 0.000 0.446 42 E N -0.210 120.009 120.200 0.031 0.000 2.118 42 E HA -0.139 4.219 4.350 0.013 0.000 0.195 42 E C 1.653 178.266 176.600 0.020 0.000 0.992 42 E CA 1.263 57.673 56.400 0.018 0.000 0.804 42 E CB -0.194 29.508 29.700 0.003 0.000 0.741 42 E HN 0.551 nan 8.360 nan 0.000 0.458 43 A N 0.142 122.978 122.820 0.027 0.000 2.348 43 A HA 0.053 4.380 4.320 0.013 0.000 0.224 43 A C 0.362 177.967 177.584 0.036 0.000 1.227 43 A CA -0.121 51.931 52.037 0.025 0.000 0.885 43 A CB 0.407 19.419 19.000 0.020 0.000 0.933 43 A HN 0.157 nan 8.150 nan 0.000 0.506 44 D N 0.639 121.071 120.400 0.054 0.000 2.411 44 D HA 0.214 4.861 4.640 0.013 0.000 0.225 44 D C 0.630 176.968 176.300 0.063 0.000 1.156 44 D CA -0.097 53.944 54.000 0.069 0.000 0.874 44 D CB 0.672 41.546 40.800 0.123 0.000 1.034 44 D HN 0.382 nan 8.370 nan 0.000 0.502 45 E N 1.033 121.259 120.200 0.043 0.000 2.265 45 E HA -0.151 4.206 4.350 0.013 0.000 0.196 45 E C 1.697 178.324 176.600 0.044 0.000 0.996 45 E CA 0.756 57.178 56.400 0.038 0.000 0.832 45 E CB 0.229 29.944 29.700 0.025 0.000 0.756 45 E HN 0.487 nan 8.360 nan 0.000 0.491 46 S N -0.061 115.669 115.700 0.050 0.000 2.515 46 S HA -0.011 4.466 4.470 0.013 0.000 0.231 46 S C 0.866 175.525 174.600 0.099 0.000 0.987 46 S CA -0.093 58.142 58.200 0.058 0.000 0.936 46 S CB 0.121 63.339 63.200 0.030 0.000 0.766 46 S HN -0.089 nan 8.310 nan 0.000 0.528 47 V N 2.333 122.312 119.914 0.109 0.000 2.383 47 V HA 0.422 4.550 4.120 0.013 0.000 0.275 47 V C 0.933 177.073 176.094 0.077 0.000 1.036 47 V CA -0.512 61.851 62.300 0.105 0.000 0.889 47 V CB 1.132 33.016 31.823 0.102 0.000 0.985 47 V HN 0.373 nan 8.190 nan 0.000 0.459 48 R N 2.637 123.182 120.500 0.074 0.000 2.373 48 R HA 0.600 4.947 4.340 0.013 0.000 0.221 48 R C 0.294 176.652 176.300 0.095 0.000 0.893 48 R CA 0.458 56.608 56.100 0.084 0.000 1.049 48 R CB 1.125 31.474 30.300 0.082 0.000 1.119 48 R HN 0.738 nan 8.270 nan 0.000 0.535 49 A N 0.342 123.201 122.820 0.065 0.000 2.589 49 A HA 0.555 4.883 4.320 0.013 0.000 0.296 49 A C -1.315 176.281 177.584 0.019 0.000 1.062 49 A CA -0.542 51.523 52.037 0.047 0.000 0.686 49 A CB 1.771 20.794 19.000 0.039 0.000 1.282 49 A HN -0.062 nan 8.150 nan 0.000 0.404 50 V N 1.847 121.768 119.914 0.012 0.000 2.435 50 V HA 0.532 4.660 4.120 0.013 0.000 0.290 50 V C -0.684 175.412 176.094 0.005 0.000 1.030 50 V CA -0.491 61.811 62.300 0.003 0.000 0.881 50 V CB 1.345 33.178 31.823 0.015 0.000 0.983 50 V HN 0.806 nan 8.190 nan 0.000 0.445 51 L N 6.273 127.495 121.223 -0.002 0.000 2.287 51 L HA 0.640 4.988 4.340 0.013 0.000 0.287 51 L C -0.832 176.066 176.870 0.047 0.000 1.022 51 L CA -0.270 54.578 54.840 0.014 0.000 0.814 51 L CB 1.309 43.366 42.059 -0.005 0.000 1.217 51 L HN 0.614 nan 8.230 nan 0.000 0.420 52 L N 5.913 127.197 121.223 0.102 0.000 2.287 52 L HA 0.803 5.151 4.340 0.013 0.000 0.287 52 L C -0.155 176.894 176.870 0.297 0.000 1.022 52 L CA 0.335 55.278 54.840 0.171 0.000 0.814 52 L CB 1.330 43.515 42.059 0.211 0.000 1.217 52 L HN 0.878 nan 8.230 nan 0.000 0.420 53 T N 1.179 115.872 114.554 0.232 0.000 2.838 53 T HA 0.909 5.267 4.350 0.013 0.000 0.292 53 T C -0.218 174.562 174.700 0.132 0.000 1.113 53 T CA -0.469 61.817 62.100 0.309 0.000 1.008 53 T CB 1.480 70.465 68.868 0.194 0.000 1.259 53 T HN 0.782 nan 8.240 nan 0.000 0.520 54 G N -0.413 108.500 108.800 0.189 0.000 2.495 54 G HA2 0.681 4.648 3.960 0.013 0.000 0.318 54 G HA3 0.681 4.648 3.960 0.013 0.000 0.318 54 G C -0.231 174.752 174.900 0.139 0.000 1.257 54 G CA -0.623 44.502 45.100 0.043 0.000 0.962 54 G HN 1.053 nan 8.290 nan 0.000 0.483 55 A N 0.701 123.553 122.820 0.054 0.000 2.386 55 A HA 0.786 5.114 4.320 0.013 0.000 0.248 55 A C 1.377 179.017 177.584 0.093 0.000 1.082 55 A CA 1.171 53.239 52.037 0.053 0.000 0.789 55 A CB -0.119 18.890 19.000 0.015 0.000 1.025 55 A HN 2.693 nan 8.150 nan 0.000 0.490 56 G N -0.352 108.500 108.800 0.087 0.000 2.512 56 G HA2 0.093 4.060 3.960 0.013 0.000 0.254 56 G HA3 0.093 4.060 3.960 0.013 0.000 0.254 56 G C 0.880 175.908 174.900 0.214 0.000 1.199 56 G CA 1.549 46.709 45.100 0.100 0.000 0.941 56 G HN 1.945 nan 8.290 nan 0.000 0.569 57 R N -0.291 120.282 120.500 0.120 0.000 2.280 57 R HA 0.805 5.152 4.340 0.013 0.000 0.195 57 R C 1.234 177.449 176.300 -0.141 0.000 0.935 57 R CA 2.329 58.476 56.100 0.079 0.000 1.033 57 R CB -0.222 30.091 30.300 0.023 0.000 0.964 57 R HN 2.526 nan 8.270 nan 0.000 0.489 58 A N -1.466 121.237 122.820 -0.194 0.000 2.515 58 A HA 0.631 4.958 4.320 0.013 0.000 0.298 58 A C 0.245 177.672 177.584 -0.263 0.000 1.059 58 A CA -0.593 51.225 52.037 -0.366 0.000 0.698 58 A CB 0.644 19.518 19.000 -0.209 0.000 1.289 58 A HN 0.285 nan 8.150 nan 0.000 0.404 59 F N 1.657 121.339 119.950 -0.446 0.000 2.046 59 F HA 0.072 4.607 4.527 0.014 0.000 0.297 59 F C 0.838 176.568 175.800 -0.116 0.000 1.123 59 F CA 1.840 59.729 58.000 -0.185 0.000 1.199 59 F CB 0.059 38.931 39.000 -0.213 0.000 0.972 59 F HN 0.854 nan 8.300 nan 0.000 0.474 60 C N 0.737 119.927 119.300 -0.183 0.000 3.135 60 C HA 0.365 4.832 4.460 0.013 0.000 0.428 60 C C 0.711 175.645 174.990 -0.092 0.000 0.972 60 C CA -0.298 58.586 59.018 -0.222 0.000 1.218 60 C CB 0.063 27.565 27.740 -0.396 0.000 1.595 60 C HN 0.563 nan 8.230 nan 0.000 0.576 61 S N 3.891 119.549 115.700 -0.070 0.000 2.605 61 S HA 0.552 5.029 4.470 0.013 0.000 0.217 61 S C 1.047 175.627 174.600 -0.032 0.000 0.958 61 S CA 1.091 59.262 58.200 -0.048 0.000 0.919 61 S CB -0.134 63.057 63.200 -0.014 0.000 0.780 61 S HN 2.711 nan 8.310 nan 0.000 0.507 62 G N 0.478 109.287 108.800 0.014 0.000 2.545 62 G HA2 0.156 4.124 3.960 0.013 0.000 0.216 62 G HA3 0.156 4.124 3.960 0.013 0.000 0.216 62 G C 0.075 175.023 174.900 0.079 0.000 1.314 62 G CA -0.584 44.564 45.100 0.080 0.000 0.906 62 G HN 1.164 nan 8.290 nan 0.000 0.563 63 G N -0.163 108.683 108.800 0.076 0.000 2.365 63 G HA2 0.430 4.398 3.960 0.013 0.000 0.249 63 G HA3 0.430 4.398 3.960 0.013 0.000 0.249 63 G C 0.076 174.991 174.900 0.025 0.000 1.288 63 G CA 0.781 45.907 45.100 0.043 0.000 0.887 63 G HN 0.722 nan 8.290 nan 0.000 0.524 64 D N 1.496 121.912 120.400 0.027 0.000 2.426 64 D HA 0.060 4.708 4.640 0.013 0.000 0.261 64 D C 0.637 176.972 176.300 0.058 0.000 1.245 64 D CA 0.159 54.182 54.000 0.039 0.000 0.917 64 D CB 0.556 41.374 40.800 0.030 0.000 1.123 64 D HN 0.008 nan 8.370 nan 0.000 0.508 70 T N -0.803 113.720 114.554 -0.052 0.000 2.674 70 T HA -0.081 4.276 4.350 0.013 0.000 0.265 70 T C 2.033 176.692 174.700 -0.069 0.000 1.039 70 T CA 1.682 63.737 62.100 -0.075 0.000 1.150 70 T CB -0.092 68.710 68.868 -0.110 0.000 0.864 70 T HN 0.392 nan 8.240 nan 0.000 0.427 71 A N 1.602 124.386 122.820 -0.060 0.000 1.865 71 A HA 0.070 4.397 4.320 0.013 0.000 0.217 71 A C 2.659 180.211 177.584 -0.053 0.000 1.191 71 A CA 2.048 54.053 52.037 -0.053 0.000 0.623 71 A CB -1.549 17.425 19.000 -0.043 0.000 0.826 71 A HN 0.512 nan 8.150 nan 0.000 0.444 72 G N -0.542 108.229 108.800 -0.048 0.000 2.491 72 G HA2 -0.080 3.888 3.960 0.013 0.000 0.218 72 G HA3 -0.080 3.888 3.960 0.013 0.000 0.218 72 G C 1.801 176.662 174.900 -0.065 0.000 1.180 72 G CA 1.955 47.026 45.100 -0.049 0.000 0.774 72 G HN 0.883 nan 8.290 nan 0.000 0.562 73 A N 1.126 123.901 122.820 -0.074 0.000 1.877 73 A HA 0.270 4.598 4.320 0.013 0.000 0.216 73 A C 2.876 180.378 177.584 -0.137 0.000 1.186 73 A CA 2.477 54.451 52.037 -0.106 0.000 0.620 73 A CB -0.992 17.952 19.000 -0.092 0.000 0.822 73 A HN 0.938 nan 8.150 nan 0.000 0.443 74 A N -0.022 122.735 122.820 -0.105 0.000 1.892 74 A HA -0.271 4.057 4.320 0.013 0.000 0.218 74 A C 1.858 179.387 177.584 -0.091 0.000 1.188 74 A CA 2.429 54.407 52.037 -0.098 0.000 0.631 74 A CB -0.852 18.105 19.000 -0.073 0.000 0.822 74 A HN 0.580 nan 8.150 nan 0.000 0.447 75 D N -0.673 119.683 120.400 -0.074 0.000 2.144 75 D HA 0.016 4.663 4.640 0.013 0.000 0.200 75 D C 1.997 178.258 176.300 -0.065 0.000 0.978 75 D CA 1.529 55.494 54.000 -0.058 0.000 0.833 75 D CB -0.186 40.587 40.800 -0.045 0.000 0.961 75 D HN 0.348 nan 8.370 nan 0.000 0.470 76 A N 0.341 123.107 122.820 -0.089 0.000 1.930 76 A HA 0.117 4.445 4.320 0.013 0.000 0.217 76 A C 2.345 179.850 177.584 -0.133 0.000 1.175 76 A CA 1.839 53.820 52.037 -0.094 0.000 0.627 76 A CB -0.956 17.985 19.000 -0.098 0.000 0.815 76 A HN 0.306 nan 8.150 nan 0.000 0.443 77 A N 0.412 123.083 122.820 -0.248 0.000 1.902 77 A HA -0.197 4.130 4.320 0.013 0.000 0.217 77 A C 1.927 179.476 177.584 -0.057 0.000 1.181 77 A CA 1.804 53.583 52.037 -0.430 0.000 0.623 77 A CB -0.625 17.886 19.000 -0.815 0.000 0.818 77 A HN 0.524 nan 8.150 nan 0.000 0.443 78 N N -0.190 118.495 118.700 -0.026 0.000 2.120 78 N HA -0.124 4.624 4.740 0.013 0.000 0.188 78 N C 1.829 177.367 175.510 0.048 0.000 1.024 78 N CA 1.319 54.393 53.050 0.041 0.000 0.852 78 N CB -0.410 38.082 38.487 0.008 0.000 1.003 78 N HN 0.521 nan 8.380 nan 0.000 0.424 79 R N 0.275 120.785 120.500 0.017 0.000 2.092 79 R HA 0.020 4.368 4.340 0.013 0.000 0.231 79 R C 2.115 178.444 176.300 0.048 0.000 1.119 79 R CA 0.558 56.670 56.100 0.021 0.000 0.970 79 R CB -0.309 29.990 30.300 -0.002 0.000 0.864 79 R HN 0.026 nan 8.270 nan 0.000 0.440 80 V N 0.547 120.504 119.914 0.071 0.000 2.255 80 V HA -0.262 3.866 4.120 0.013 0.000 0.247 80 V C 2.343 178.530 176.094 0.156 0.000 1.051 80 V CA 1.825 64.204 62.300 0.131 0.000 1.018 80 V CB -0.376 31.579 31.823 0.220 0.000 0.641 80 V HN 0.131 nan 8.190 nan 0.000 0.445 81 V N -0.284 119.749 119.914 0.199 0.000 2.295 81 V HA -0.265 3.862 4.120 0.013 0.000 0.246 81 V C 2.603 178.750 176.094 0.088 0.000 1.049 81 V CA 2.100 64.492 62.300 0.152 0.000 1.024 81 V CB -0.795 31.133 31.823 0.174 0.000 0.648 81 V HN 0.471 nan 8.190 nan 0.000 0.447 82 R N -0.036 120.507 120.500 0.071 0.000 2.105 82 R HA -0.151 4.197 4.340 0.013 0.000 0.239 82 R C 2.416 178.736 176.300 0.034 0.000 1.135 82 R CA 1.511 57.636 56.100 0.042 0.000 0.967 82 R CB -0.607 29.710 30.300 0.029 0.000 0.861 82 R HN 0.552 nan 8.270 nan 0.000 0.442 83 A N 1.229 124.073 122.820 0.040 0.000 1.902 83 A HA -0.131 4.196 4.320 0.013 0.000 0.217 83 A C 2.152 179.757 177.584 0.035 0.000 1.181 83 A CA 1.138 53.194 52.037 0.031 0.000 0.623 83 A CB -0.411 18.609 19.000 0.034 0.000 0.818 83 A HN 0.165 nan 8.150 nan 0.000 0.443 84 I N 0.252 120.853 120.570 0.051 0.000 2.142 84 I HA -0.244 3.933 4.170 0.013 0.000 0.240 84 I C 2.883 179.018 176.117 0.030 0.000 1.078 84 I CA 1.913 63.241 61.300 0.047 0.000 1.343 84 I CB -0.627 37.410 38.000 0.061 0.000 1.046 84 I HN 0.537 nan 8.210 nan 0.000 0.405 85 T N -2.036 112.536 114.554 0.029 0.000 2.915 85 T HA -0.114 4.243 4.350 0.013 0.000 0.269 85 T C 1.730 176.433 174.700 0.005 0.000 1.071 85 T CA 1.325 63.436 62.100 0.017 0.000 1.132 85 T CB -0.495 68.385 68.868 0.019 0.000 0.878 85 T HN 0.440 nan 8.240 nan 0.000 0.479 86 S N 0.261 115.962 115.700 0.002 0.000 2.535 86 S HA 0.319 4.797 4.470 0.013 0.000 0.214 86 S C 0.472 175.058 174.600 -0.024 0.000 0.980 86 S CA -0.728 57.463 58.200 -0.015 0.000 0.907 86 S CB -0.582 62.609 63.200 -0.015 0.000 0.790 86 S HN 0.423 nan 8.310 nan 0.000 0.510 87 L N 4.191 125.409 121.223 -0.009 0.000 2.477 87 L HA 0.339 4.686 4.340 0.013 0.000 0.272 87 L C -2.292 174.568 176.870 -0.018 0.000 1.157 87 L CA -1.476 53.359 54.840 -0.009 0.000 0.889 87 L CB 0.368 42.433 42.059 0.010 0.000 1.158 87 L HN -0.041 nan 8.230 nan 0.000 0.473 88 P HA 0.083 nan 4.420 nan 0.000 0.243 88 P C -1.051 176.251 177.300 0.004 0.000 1.668 88 P CA 0.237 63.306 63.100 -0.052 0.000 0.898 88 P CB -0.160 31.468 31.700 -0.120 0.000 1.637 89 K N 1.007 121.424 120.400 0.028 0.000 2.469 89 K HA 0.469 4.797 4.320 0.013 0.000 0.254 89 K C -2.929 173.702 176.600 0.051 0.000 0.939 89 K CA -2.533 53.793 56.287 0.065 0.000 0.812 89 K CB 2.542 35.076 32.500 0.057 0.000 1.301 89 K HN -0.103 nan 8.250 nan 0.000 0.433 90 P HA 0.127 nan 4.420 nan 0.000 0.275 90 P C -0.739 176.556 177.300 -0.008 0.000 1.227 90 P CA -0.386 62.706 63.100 -0.014 0.000 0.781 90 P CB 0.930 32.564 31.700 -0.110 0.000 0.906 91 V N 5.035 124.940 119.914 -0.014 0.000 2.487 91 V HA 0.410 4.537 4.120 0.013 0.000 0.298 91 V C 0.417 176.507 176.094 -0.007 0.000 1.028 91 V CA -0.564 61.739 62.300 0.004 0.000 0.860 91 V CB 1.556 33.393 31.823 0.023 0.000 0.991 91 V HN 0.396 nan 8.190 nan 0.000 0.427 92 I N 3.782 124.349 120.570 -0.004 0.000 2.406 92 I HA 0.692 4.869 4.170 0.013 0.000 0.290 92 I C 0.348 176.480 176.117 0.025 0.000 0.999 92 I CA -0.676 60.616 61.300 -0.013 0.000 1.124 92 I CB 1.950 39.921 38.000 -0.048 0.000 1.289 92 I HN 0.664 nan 8.210 nan 0.000 0.441 93 A N 4.569 127.402 122.820 0.022 0.000 2.276 93 A HA 0.669 4.997 4.320 0.013 0.000 0.300 93 A C 0.363 177.954 177.584 0.011 0.000 1.235 93 A CA -0.428 51.625 52.037 0.027 0.000 0.867 93 A CB 0.534 19.482 19.000 -0.087 0.000 1.137 93 A HN 0.886 nan 8.150 nan 0.000 0.527 94 G N 1.701 110.558 108.800 0.096 0.000 2.475 94 G HA2 0.498 4.465 3.960 0.013 0.000 0.322 94 G HA3 0.498 4.465 3.960 0.013 0.000 0.322 94 G C -0.623 174.416 174.900 0.231 0.000 1.044 94 G CA -0.165 45.054 45.100 0.198 0.000 1.047 94 G HN 0.651 nan 8.290 nan 0.000 0.436 95 V N 5.616 125.576 119.914 0.076 0.000 2.370 95 V HA 0.426 4.554 4.120 0.013 0.000 0.283 95 V C -0.080 175.903 176.094 -0.186 0.000 1.023 95 V CA -0.803 61.370 62.300 -0.212 0.000 0.857 95 V CB 0.836 32.387 31.823 -0.453 0.000 0.985 95 V HN 0.900 nan 8.190 nan 0.000 0.443 96 H N 3.152 122.060 119.070 -0.270 0.000 2.747 96 H HA 0.784 5.347 4.556 0.012 0.000 0.371 96 H C 0.297 175.467 175.328 -0.264 0.000 1.161 96 H CA -0.117 55.687 56.048 -0.408 0.000 1.167 96 H CB 1.751 31.268 29.762 -0.409 0.000 1.732 96 H HN 0.951 nan 8.280 nan 0.000 0.544 97 G N 0.852 109.345 108.800 -0.511 0.000 2.575 97 G HA2 -0.111 3.856 3.960 0.013 0.000 0.267 97 G HA3 -0.111 3.856 3.960 0.013 0.000 0.267 97 G C -0.135 174.344 174.900 -0.702 0.000 1.264 97 G CA 0.582 45.374 45.100 -0.514 0.000 0.935 97 G HN 1.319 nan 8.290 nan 0.000 0.568 98 A N -0.136 122.249 122.820 -0.725 0.000 2.454 98 A HA 0.715 5.043 4.320 0.013 0.000 0.260 98 A C 0.730 177.947 177.584 -0.611 0.000 1.106 98 A CA 1.294 52.711 52.037 -1.035 0.000 0.780 98 A CB 0.158 18.802 19.000 -0.593 0.000 1.044 98 A HN 2.467 nan 8.150 nan 0.000 0.498 99 A N 3.463 125.867 122.820 -0.693 0.000 2.431 99 A HA 0.593 4.920 4.320 0.013 0.000 0.318 99 A C -0.654 176.820 177.584 -0.183 0.000 1.330 99 A CA -0.362 51.511 52.037 -0.274 0.000 0.804 99 A CB 0.482 19.261 19.000 -0.368 0.000 1.135 99 A HN 0.922 nan 8.150 nan 0.000 0.483 100 V N 2.314 122.165 119.914 -0.106 0.000 2.656 100 V HA 0.774 4.902 4.120 0.013 0.000 0.307 100 V C 1.107 177.132 176.094 -0.115 0.000 1.051 100 V CA 0.583 62.830 62.300 -0.087 0.000 0.893 100 V CB 0.960 32.733 31.823 -0.083 0.000 0.999 100 V HN 1.883 nan 8.190 nan 0.000 0.426 101 G N 4.080 112.743 108.800 -0.228 0.000 2.596 101 G HA2 -0.388 3.579 3.960 0.013 0.000 0.304 101 G HA3 -0.388 3.579 3.960 0.013 0.000 0.304 101 G C 0.662 175.637 174.900 0.125 0.000 1.189 101 G CA 1.243 46.032 45.100 -0.518 0.000 0.986 101 G HN 1.009 nan 8.290 nan 0.000 0.548 102 F N 3.249 123.267 119.950 0.114 0.000 2.293 102 F HA 0.185 4.720 4.527 0.014 0.000 0.300 102 F C 2.583 178.476 175.800 0.155 0.000 1.086 102 F CA 2.181 60.298 58.000 0.196 0.000 1.375 102 F CB -0.633 38.453 39.000 0.144 0.000 1.045 102 F HN 0.562 nan 8.300 nan 0.000 0.516 103 G N -0.644 108.153 108.800 -0.005 0.000 2.462 103 G HA2 -0.332 3.635 3.960 0.013 0.000 0.220 103 G HA3 -0.332 3.635 3.960 0.013 0.000 0.220 103 G C 1.909 176.875 174.900 0.110 0.000 1.121 103 G CA 1.031 46.141 45.100 0.016 0.000 0.758 103 G HN 0.548 nan 8.290 nan 0.000 0.559 104 C N 0.461 119.806 119.300 0.074 0.000 2.489 104 C HA 0.057 4.525 4.460 0.013 0.000 0.279 104 C C 3.278 178.310 174.990 0.071 0.000 1.266 104 C CA 1.572 60.688 59.018 0.164 0.000 1.707 104 C CB -0.843 27.027 27.740 0.217 0.000 2.059 104 C HN 0.392 nan 8.230 nan 0.000 0.481 105 S N 1.123 116.817 115.700 -0.010 0.000 2.374 105 S HA -0.231 4.246 4.470 0.013 0.000 0.227 105 S C 1.607 176.083 174.600 -0.206 0.000 1.037 105 S CA 1.838 59.990 58.200 -0.080 0.000 1.024 105 S CB -0.692 62.485 63.200 -0.039 0.000 0.861 105 S HN 0.657 nan 8.310 nan 0.000 0.456 106 L N 1.842 122.782 121.223 -0.471 0.000 2.017 106 L HA -0.031 4.316 4.340 0.013 0.000 0.208 106 L C 2.399 179.279 176.870 0.016 0.000 1.073 106 L CA 1.928 56.567 54.840 -0.334 0.000 0.745 106 L CB -0.995 40.789 42.059 -0.459 0.000 0.894 106 L HN 0.242 nan 8.230 nan 0.000 0.432 107 A N -0.412 122.468 122.820 0.100 0.000 1.877 107 A HA -0.151 4.176 4.320 0.013 0.000 0.216 107 A C 2.218 179.800 177.584 -0.003 0.000 1.186 107 A CA 1.963 54.007 52.037 0.011 0.000 0.620 107 A CB -0.966 17.982 19.000 -0.086 0.000 0.822 107 A HN 0.502 nan 8.150 nan 0.000 0.443 108 L N -0.826 120.394 121.223 -0.006 0.000 2.291 108 L HA -0.121 4.227 4.340 0.013 0.000 0.214 108 L C 2.926 179.788 176.870 -0.013 0.000 1.120 108 L CA 0.756 55.578 54.840 -0.030 0.000 0.799 108 L CB -0.665 41.377 42.059 -0.028 0.000 0.925 108 L HN 0.472 nan 8.230 nan 0.000 0.446 109 A N -0.565 122.254 122.820 -0.001 0.000 2.019 109 A HA -0.124 4.203 4.320 0.013 0.000 0.219 109 A C 1.465 179.059 177.584 0.016 0.000 1.164 109 A CA 0.551 52.597 52.037 0.015 0.000 0.644 109 A CB -0.697 18.323 19.000 0.032 0.000 0.805 109 A HN 0.458 nan 8.150 nan 0.000 0.449 110 C N 0.221 119.530 119.300 0.016 0.000 2.649 110 C HA 0.154 4.622 4.460 0.013 0.000 0.377 110 C C 1.524 176.513 174.990 -0.001 0.000 1.321 110 C CA -0.338 58.690 59.018 0.016 0.000 2.368 110 C CB 0.109 27.863 27.740 0.023 0.000 2.597 110 C HN 0.608 nan 8.230 nan 0.000 0.678 111 D N 0.051 120.445 120.400 -0.010 0.000 2.194 111 D HA 0.068 4.715 4.640 0.013 0.000 0.204 111 D C 0.139 176.427 176.300 -0.019 0.000 0.964 111 D CA 1.317 55.302 54.000 -0.025 0.000 0.846 111 D CB 0.209 40.978 40.800 -0.051 0.000 0.962 111 D HN 0.419 nan 8.370 nan 0.000 0.490 112 L N 0.283 121.498 121.223 -0.013 0.000 2.409 112 L HA 0.467 4.815 4.340 0.013 0.000 0.262 112 L C -0.966 175.917 176.870 0.022 0.000 0.992 112 L CA -0.845 54.011 54.840 0.027 0.000 0.817 112 L CB 3.335 45.389 42.059 -0.007 0.000 1.350 112 L HN -0.362 nan 8.230 nan 0.000 0.411 113 V N 2.433 122.389 119.914 0.069 0.000 2.577 113 V HA 0.405 4.533 4.120 0.013 0.000 0.303 113 V C -0.520 175.646 176.094 0.121 0.000 1.042 113 V CA -0.618 61.712 62.300 0.051 0.000 0.872 113 V CB 2.456 34.289 31.823 0.017 0.000 0.998 113 V HN 0.405 nan 8.190 nan 0.000 0.423 114 V N 4.348 124.321 119.914 0.099 0.000 2.328 114 V HA 0.749 4.877 4.120 0.013 0.000 0.278 114 V C 0.464 176.715 176.094 0.262 0.000 1.021 114 V CA -0.402 61.991 62.300 0.155 0.000 0.838 114 V CB 1.465 33.304 31.823 0.026 0.000 0.999 114 V HN 0.967 nan 8.190 nan 0.000 0.447 115 A N 4.417 127.377 122.820 0.234 0.000 2.292 115 A HA 0.883 5.211 4.320 0.013 0.000 0.319 115 A C 0.409 178.042 177.584 0.081 0.000 1.206 115 A CA -0.247 51.892 52.037 0.170 0.000 0.835 115 A CB 1.045 20.199 19.000 0.257 0.000 1.164 115 A HN 1.186 nan 8.150 nan 0.000 0.505 116 A N 3.698 126.379 122.820 -0.232 0.000 2.386 116 A HA 0.573 4.900 4.320 0.013 0.000 0.248 116 A C -1.425 176.073 177.584 -0.143 0.000 1.082 116 A CA -1.174 50.634 52.037 -0.381 0.000 0.789 116 A CB -0.186 18.284 19.000 -0.883 0.000 1.025 116 A HN 0.574 nan 8.150 nan 0.000 0.490 117 P HA -0.121 nan 4.420 nan 0.000 0.218 117 P C 1.053 178.330 177.300 -0.037 0.000 1.148 117 P CA 2.158 65.235 63.100 -0.037 0.000 0.822 117 P CB 0.128 31.816 31.700 -0.019 0.000 0.784 118 A N -0.676 122.110 122.820 -0.057 0.000 2.307 118 A HA 0.189 4.517 4.320 0.013 0.000 0.218 118 A C 1.126 178.700 177.584 -0.016 0.000 1.228 118 A CA 0.062 52.084 52.037 -0.026 0.000 0.857 118 A CB -0.909 18.080 19.000 -0.019 0.000 0.897 118 A HN 0.305 nan 8.150 nan 0.000 0.495 119 S N -0.347 115.290 115.700 -0.105 0.000 2.624 119 S HA 0.637 5.115 4.470 0.013 0.000 0.263 119 S C -0.306 174.218 174.600 -0.126 0.000 1.287 119 S CA -0.007 58.050 58.200 -0.238 0.000 0.990 119 S CB 0.423 63.393 63.200 -0.384 0.000 0.950 119 S HN 1.068 nan 8.310 nan 0.000 0.561 120 Y N -2.969 117.029 120.300 -0.503 0.000 2.713 120 Y HA 0.753 5.310 4.550 0.012 0.000 0.335 120 Y C -2.052 173.434 175.900 -0.690 0.000 1.222 120 Y CA -2.014 55.844 58.100 -0.403 0.000 1.061 120 Y CB 0.636 38.990 38.460 -0.176 0.000 1.314 120 Y HN 0.541 nan 8.280 nan 0.000 0.453 121 F N 1.602 121.630 119.950 0.130 0.000 2.518 121 F HA 0.620 5.154 4.527 0.012 0.000 0.323 121 F C -0.432 175.456 175.800 0.147 0.000 1.129 121 F CA -0.549 57.482 58.000 0.052 0.000 0.920 121 F CB 2.415 41.425 39.000 0.015 0.000 1.160 121 F HN 0.641 nan 8.300 nan 0.000 0.440 122 Q N 3.813 123.764 119.800 0.251 0.000 2.284 122 Q HA 0.500 4.847 4.340 0.013 0.000 0.269 122 Q C -1.862 174.224 176.000 0.143 0.000 1.026 122 Q CA -0.662 55.269 55.803 0.212 0.000 0.831 122 Q CB 2.141 31.018 28.738 0.232 0.000 1.322 122 Q HN 0.804 nan 8.270 nan 0.000 0.419 123 L N 3.526 124.858 121.223 0.181 0.000 2.397 123 L HA 0.430 4.777 4.340 0.013 0.000 0.263 123 L C 0.708 177.649 176.870 0.119 0.000 1.136 123 L CA -0.192 54.788 54.840 0.233 0.000 1.019 123 L CB 0.579 42.876 42.059 0.397 0.000 1.352 123 L HN 0.793 nan 8.230 nan 0.000 0.420 124 A N 1.335 124.064 122.820 -0.151 0.000 2.278 124 A HA 0.103 4.430 4.320 0.013 0.000 0.212 124 A C 1.547 179.062 177.584 -0.115 0.000 1.213 124 A CA 0.053 52.026 52.037 -0.107 0.000 0.840 124 A CB -0.393 18.527 19.000 -0.133 0.000 0.866 124 A HN 0.590 nan 8.150 nan 0.000 0.489 125 F N 0.980 120.949 119.950 0.032 0.000 2.065 125 F HA -0.235 4.299 4.527 0.012 0.000 0.298 125 F C 2.880 178.690 175.800 0.017 0.000 1.112 125 F CA 2.051 60.064 58.000 0.021 0.000 1.212 125 F CB -1.044 37.972 39.000 0.026 0.000 0.975 125 F HN 0.358 nan 8.300 nan 0.000 0.476 126 T N -1.934 112.749 114.554 0.215 0.000 3.035 126 T HA 0.005 4.362 4.350 0.013 0.000 0.268 126 T C 2.026 176.752 174.700 0.044 0.000 1.109 126 T CA 0.969 63.109 62.100 0.067 0.000 1.119 126 T CB -0.800 68.082 68.868 0.023 0.000 0.900 126 T HN 0.331 nan 8.240 nan 0.000 0.503 127 R N 1.433 122.007 120.500 0.123 0.000 2.189 127 R HA 0.235 4.582 4.340 0.013 0.000 0.223 127 R C 2.376 178.859 176.300 0.304 0.000 1.092 127 R CA 1.460 57.689 56.100 0.216 0.000 0.989 127 R CB -1.381 29.014 30.300 0.159 0.000 0.876 127 R HN 0.878 nan 8.270 nan 0.000 0.457 128 V N -3.757 116.272 119.914 0.191 0.000 3.121 128 V HA 0.592 4.720 4.120 0.013 0.000 0.344 128 V C 1.253 177.529 176.094 0.303 0.000 1.390 128 V CA 0.075 62.516 62.300 0.235 0.000 1.177 128 V CB -0.349 31.518 31.823 0.074 0.000 1.163 128 V HN 0.926 nan 8.190 nan 0.000 0.484 129 G N 0.845 109.723 108.800 0.129 0.000 2.179 129 G HA2 -0.249 3.719 3.960 0.013 0.000 0.257 129 G HA3 -0.249 3.719 3.960 0.013 0.000 0.257 129 G C -0.072 174.892 174.900 0.107 0.000 1.010 129 G CA 1.034 46.125 45.100 -0.016 0.000 0.736 129 G HN 0.611 nan 8.290 nan 0.000 0.513 130 L N -0.825 120.494 121.223 0.159 0.000 2.347 130 L HA 0.880 5.227 4.340 0.013 0.000 0.268 130 L C 0.990 177.919 176.870 0.098 0.000 1.019 130 L CA -1.273 53.649 54.840 0.136 0.000 0.806 130 L CB 1.344 43.529 42.059 0.211 0.000 1.339 130 L HN 0.399 nan 8.230 nan 0.000 0.463 131 M N -0.679 118.909 119.600 -0.019 0.000 2.777 131 M HA 0.660 5.147 4.480 0.013 0.000 0.307 131 M C -2.712 173.162 176.300 -0.709 0.000 1.228 131 M CA -2.025 53.163 55.300 -0.187 0.000 0.871 131 M CB 1.471 33.975 32.600 -0.161 0.000 1.721 131 M HN 0.047 nan 8.290 nan 0.000 0.487 132 P HA 0.187 nan 4.420 nan 0.000 0.270 132 P C -1.660 175.113 177.300 -0.877 0.000 1.223 132 P CA 0.122 62.250 63.100 -1.621 0.000 0.785 132 P CB 0.310 31.652 31.700 -0.598 0.000 0.923 133 D N -1.392 118.655 120.400 -0.588 0.000 2.732 133 D HA 0.466 5.114 4.640 0.013 0.000 0.292 133 D C 0.786 177.173 176.300 0.144 0.000 1.135 133 D CA -0.546 53.394 54.000 -0.101 0.000 1.071 133 D CB -0.048 40.777 40.800 0.042 0.000 1.457 133 D HN 0.558 nan 8.370 nan 0.000 0.547 134 G N -1.799 107.126 108.800 0.208 0.000 2.189 134 G HA2 0.074 4.042 3.960 0.013 0.000 0.267 134 G HA3 0.074 4.042 3.960 0.013 0.000 0.267 134 G C 1.157 176.168 174.900 0.184 0.000 0.975 134 G CA 1.041 46.347 45.100 0.343 0.000 0.644 134 G HN 1.865 nan 8.290 nan 0.000 0.537 135 G N -1.257 107.595 108.800 0.087 0.000 2.163 135 G HA2 0.178 4.146 3.960 0.013 0.000 0.213 135 G HA3 0.178 4.146 3.960 0.013 0.000 0.213 135 G C 1.528 176.448 174.900 0.033 0.000 0.991 135 G CA 1.157 46.285 45.100 0.046 0.000 0.653 135 G HN 1.989 nan 8.290 nan 0.000 0.518 136 A N 0.711 123.555 122.820 0.039 0.000 1.908 136 A HA 0.117 4.445 4.320 0.013 0.000 0.218 136 A C 2.616 180.204 177.584 0.006 0.000 1.181 136 A CA 2.747 54.806 52.037 0.036 0.000 0.627 136 A CB -0.728 18.313 19.000 0.068 0.000 0.818 136 A HN 1.172 nan 8.150 nan 0.000 0.445 137 S N -0.157 115.526 115.700 -0.028 0.000 2.419 137 S HA -0.048 4.430 4.470 0.013 0.000 0.235 137 S C 2.060 176.648 174.600 -0.019 0.000 1.019 137 S CA 1.259 59.440 58.200 -0.033 0.000 0.982 137 S CB -0.323 62.844 63.200 -0.054 0.000 0.789 137 S HN 0.827 nan 8.310 nan 0.000 0.490 138 A N 0.876 123.689 122.820 -0.011 0.000 1.956 138 A HA 0.313 4.641 4.320 0.013 0.000 0.212 138 A C 2.023 179.604 177.584 -0.004 0.000 1.188 138 A CA 0.311 52.343 52.037 -0.008 0.000 0.675 138 A CB -0.384 18.613 19.000 -0.004 0.000 0.845 138 A HN 0.404 nan 8.150 nan 0.000 0.455 139 L N -0.610 120.615 121.223 0.004 0.000 2.027 139 L HA -0.107 4.240 4.340 0.013 0.000 0.206 139 L C 2.512 179.380 176.870 -0.003 0.000 1.074 139 L CA 0.955 55.797 54.840 0.003 0.000 0.745 139 L CB -0.502 41.564 42.059 0.011 0.000 0.898 139 L HN 0.331 nan 8.230 nan 0.000 0.433 140 L N -0.428 120.797 121.223 0.004 0.000 2.056 140 L HA -0.126 4.221 4.340 0.013 0.000 0.207 140 L C -0.269 176.592 176.870 -0.015 0.000 1.078 140 L CA 1.395 56.237 54.840 0.005 0.000 0.749 140 L CB -1.291 40.786 42.059 0.030 0.000 0.901 140 L HN 0.197 nan 8.230 nan 0.000 0.433 141 P HA -0.150 nan 4.420 nan 0.000 0.220 141 P C 1.452 178.727 177.300 -0.041 0.000 1.148 141 P CA 1.260 64.337 63.100 -0.038 0.000 0.803 141 P CB 0.098 31.777 31.700 -0.035 0.000 0.782 142 L N -1.845 119.360 121.223 -0.031 0.000 2.627 142 L HA 0.081 4.429 4.340 0.013 0.000 0.232 142 L C 1.717 178.566 176.870 -0.035 0.000 1.150 142 L CA 0.335 55.156 54.840 -0.031 0.000 0.917 142 L CB -0.346 41.699 42.059 -0.022 0.000 1.104 142 L HN -0.020 nan 8.230 nan 0.000 0.445 143 L N -0.912 120.289 121.223 -0.037 0.000 2.435 143 L HA 0.151 4.498 4.340 0.013 0.000 0.195 143 L C 1.742 178.584 176.870 -0.046 0.000 1.072 143 L CA 0.541 55.357 54.840 -0.039 0.000 0.833 143 L CB 0.175 42.214 42.059 -0.032 0.000 1.081 143 L HN 0.197 nan 8.230 nan 0.000 0.485 144 I N -3.307 117.230 120.570 -0.055 0.000 4.240 144 I HA 0.562 4.739 4.170 0.013 0.000 0.331 144 I C 0.661 176.669 176.117 -0.182 0.000 1.381 144 I CA -0.072 61.163 61.300 -0.108 0.000 1.136 144 I CB 0.633 38.594 38.000 -0.065 0.000 1.137 144 I HN 0.171 nan 8.210 nan 0.000 0.411 145 G N 2.331 111.058 108.800 -0.123 0.000 2.746 145 G HA2 -0.252 3.715 3.960 0.013 0.000 0.685 145 G HA3 -0.252 3.715 3.960 0.013 0.000 0.685 145 G C 0.230 175.059 174.900 -0.118 0.000 1.350 145 G CA 0.108 45.135 45.100 -0.123 0.000 0.837 145 G HN 0.466 nan 8.290 nan 0.000 0.564 146 R N 0.513 120.956 120.500 -0.095 0.000 2.075 146 R HA 0.125 4.473 4.340 0.013 0.000 0.232 146 R C 3.060 179.308 176.300 -0.086 0.000 1.126 146 R CA 2.322 58.376 56.100 -0.076 0.000 0.963 146 R CB -0.504 29.761 30.300 -0.059 0.000 0.858 146 R HN 1.132 nan 8.270 nan 0.000 0.435 147 A N 1.122 123.877 122.820 -0.109 0.000 1.877 147 A HA -0.157 4.170 4.320 0.013 0.000 0.216 147 A C 2.167 179.665 177.584 -0.142 0.000 1.186 147 A CA 1.439 53.409 52.037 -0.110 0.000 0.620 147 A CB -0.408 18.522 19.000 -0.118 0.000 0.822 147 A HN 0.347 nan 8.150 nan 0.000 0.443 148 R N -0.908 119.446 120.500 -0.244 0.000 2.115 148 R HA -0.052 4.295 4.340 0.013 0.000 0.230 148 R C 2.206 178.428 176.300 -0.130 0.000 1.111 148 R CA 1.656 57.556 56.100 -0.334 0.000 0.976 148 R CB -0.576 29.239 30.300 -0.808 0.000 0.870 148 R HN 0.547 nan 8.270 nan 0.000 0.445 149 T N -0.040 114.462 114.554 -0.087 0.000 2.737 149 T HA -0.173 4.184 4.350 0.013 0.000 0.265 149 T C 1.895 176.601 174.700 0.010 0.000 1.038 149 T CA 1.648 63.743 62.100 -0.009 0.000 1.144 149 T CB -0.324 68.534 68.868 -0.017 0.000 0.866 149 T HN 0.213 nan 8.240 nan 0.000 0.434 150 S N 0.873 116.564 115.700 -0.014 0.000 2.365 150 S HA -0.207 4.271 4.470 0.013 0.000 0.225 150 S C 2.201 176.814 174.600 0.022 0.000 1.039 150 S CA 1.729 59.928 58.200 -0.002 0.000 1.033 150 S CB -0.288 62.901 63.200 -0.017 0.000 0.887 150 S HN 0.460 nan 8.310 nan 0.000 0.447 151 R N 0.100 120.611 120.500 0.019 0.000 2.082 151 R HA -0.082 4.266 4.340 0.013 0.000 0.234 151 R C 2.572 178.932 176.300 0.100 0.000 1.136 151 R CA 2.143 58.275 56.100 0.053 0.000 0.935 151 R CB -0.423 29.909 30.300 0.052 0.000 0.842 151 R HN 0.467 nan 8.270 nan 0.000 0.430 152 M N -0.123 119.558 119.600 0.134 0.000 2.108 152 M HA -0.225 4.263 4.480 0.013 0.000 0.257 152 M C 2.408 178.800 176.300 0.154 0.000 1.071 152 M CA 2.113 57.520 55.300 0.178 0.000 1.093 152 M CB -0.287 32.444 32.600 0.218 0.000 1.345 152 M HN 0.423 nan 8.290 nan 0.000 0.403 153 A N -0.373 122.520 122.820 0.121 0.000 1.898 153 A HA -0.059 4.268 4.320 0.013 0.000 0.214 153 A C 2.044 179.685 177.584 0.096 0.000 1.183 153 A CA 1.146 53.254 52.037 0.119 0.000 0.622 153 A CB -0.419 18.621 19.000 0.067 0.000 0.824 153 A HN 0.458 nan 8.150 nan 0.000 0.444 154 M N -0.223 119.417 119.600 0.068 0.000 2.288 154 M HA -0.065 4.422 4.480 0.013 0.000 0.266 154 M C 2.071 178.410 176.300 0.064 0.000 1.072 154 M CA 1.755 57.085 55.300 0.050 0.000 1.132 154 M CB -0.258 32.361 32.600 0.033 0.000 1.386 154 M HN 0.646 nan 8.290 nan 0.000 0.432 155 T N -3.218 111.385 114.554 0.082 0.000 3.014 155 T HA 0.464 4.822 4.350 0.013 0.000 0.250 155 T C 1.099 175.858 174.700 0.098 0.000 1.060 155 T CA 0.413 62.565 62.100 0.085 0.000 1.040 155 T CB 0.207 69.126 68.868 0.085 0.000 0.971 155 T HN 0.388 nan 8.240 nan 0.000 0.497 156 A N 0.922 123.811 122.820 0.115 0.000 2.826 156 A HA -0.200 4.127 4.320 0.013 0.000 0.274 156 A C 0.154 177.801 177.584 0.106 0.000 1.443 156 A CA 1.132 53.241 52.037 0.120 0.000 0.833 156 A CB -2.568 16.498 19.000 0.111 0.000 1.023 156 A HN 0.778 nan 8.150 nan 0.000 0.600 157 E N -0.017 120.247 120.200 0.107 0.000 2.390 157 E HA 0.317 4.674 4.350 0.013 0.000 0.261 157 E C 0.262 176.914 176.600 0.087 0.000 1.076 157 E CA -0.258 56.192 56.400 0.083 0.000 0.905 157 E CB 0.473 30.227 29.700 0.089 0.000 0.984 157 E HN 0.485 nan 8.360 nan 0.000 0.427 158 K N 2.127 122.542 120.400 0.025 0.000 2.276 158 K HA 0.221 4.549 4.320 0.013 0.000 0.283 158 K C -0.453 176.159 176.600 0.019 0.000 1.044 158 K CA -0.382 55.910 56.287 0.008 0.000 0.944 158 K CB 0.644 32.996 32.500 -0.246 0.000 1.012 158 K HN 0.274 nan 8.250 nan 0.000 0.472 159 I N 3.215 123.845 120.570 0.100 0.000 2.307 159 I HA 0.030 4.207 4.170 0.013 0.000 0.289 159 I C 0.899 177.054 176.117 0.064 0.000 1.021 159 I CA -0.355 60.941 61.300 -0.007 0.000 1.224 159 I CB 0.703 38.677 38.000 -0.043 0.000 1.376 159 I HN 0.661 nan 8.210 nan 0.000 0.470 160 S N 4.870 120.547 115.700 -0.038 0.000 2.576 160 S HA 0.234 4.711 4.470 0.013 0.000 0.272 160 S C 1.485 176.140 174.600 0.093 0.000 1.352 160 S CA 0.125 58.340 58.200 0.025 0.000 1.021 160 S CB 1.160 64.335 63.200 -0.042 0.000 0.887 160 S HN 0.717 nan 8.310 nan 0.000 0.542 161 A N 2.869 125.779 122.820 0.150 0.000 1.892 161 A HA 0.017 4.344 4.320 0.013 0.000 0.218 161 A C 2.489 180.139 177.584 0.110 0.000 1.188 161 A CA 2.269 54.434 52.037 0.214 0.000 0.631 161 A CB -1.792 17.295 19.000 0.146 0.000 0.822 161 A HN 1.480 nan 8.150 nan 0.000 0.447 162 A N -1.197 121.648 122.820 0.042 0.000 1.877 162 A HA -0.100 4.228 4.320 0.013 0.000 0.216 162 A C 2.327 179.912 177.584 0.002 0.000 1.186 162 A CA 2.385 54.446 52.037 0.040 0.000 0.620 162 A CB -1.347 17.657 19.000 0.008 0.000 0.822 162 A HN 0.459 nan 8.150 nan 0.000 0.443 163 T N 0.379 114.843 114.554 -0.150 0.000 2.746 163 T HA -0.030 4.328 4.350 0.013 0.000 0.267 163 T C 2.228 176.581 174.700 -0.579 0.000 1.039 163 T CA 1.628 63.463 62.100 -0.441 0.000 1.142 163 T CB -0.508 67.979 68.868 -0.635 0.000 0.866 163 T HN 0.610 nan 8.240 nan 0.000 0.444 164 A N 1.104 123.720 122.820 -0.340 0.000 1.908 164 A HA -0.072 4.256 4.320 0.013 0.000 0.218 164 A C 2.019 179.570 177.584 -0.056 0.000 1.181 164 A CA 1.492 53.397 52.037 -0.221 0.000 0.627 164 A CB -1.015 17.841 19.000 -0.240 0.000 0.818 164 A HN 0.475 nan 8.150 nan 0.000 0.445 165 F N 0.774 120.655 119.950 -0.115 0.000 2.102 165 F HA -0.156 4.374 4.527 0.005 0.000 0.298 165 F C 2.134 177.928 175.800 -0.011 0.000 1.105 165 F CA 2.300 60.266 58.000 -0.056 0.000 1.239 165 F CB -0.366 38.613 39.000 -0.035 0.000 0.991 165 F HN 0.306 nan 8.300 nan 0.000 0.474 166 E N -1.010 119.198 120.200 0.013 0.000 2.153 166 E HA -0.219 4.139 4.350 0.013 0.000 0.194 166 E C 1.744 178.408 176.600 0.106 0.000 0.988 166 E CA 1.472 57.873 56.400 0.003 0.000 0.811 166 E CB -0.393 29.360 29.700 0.088 0.000 0.746 166 E HN 0.484 nan 8.360 nan 0.000 0.466 167 W N -0.131 121.102 121.300 -0.112 0.000 2.937 167 W HA 0.237 4.902 4.660 0.008 0.000 0.245 167 W C 1.393 177.815 176.519 -0.161 0.000 1.306 167 W CA 1.020 58.299 57.345 -0.111 0.000 1.470 167 W CB -0.422 28.994 29.460 -0.073 0.000 1.132 167 W HN 0.197 nan 8.180 nan 0.000 0.675 168 G N 0.280 109.056 108.800 -0.040 0.000 2.148 168 G HA2 -0.392 3.575 3.960 0.013 0.000 0.254 168 G HA3 -0.392 3.575 3.960 0.013 0.000 0.254 168 G C 1.147 176.005 174.900 -0.071 0.000 0.981 168 G CA 0.519 45.544 45.100 -0.125 0.000 0.670 168 G HN 0.315 nan 8.290 nan 0.000 0.528 169 M N -0.105 119.482 119.600 -0.022 0.000 2.175 169 M HA 0.200 4.687 4.480 0.013 0.000 0.264 169 M C 1.342 177.548 176.300 -0.157 0.000 1.063 169 M CA 1.947 57.204 55.300 -0.071 0.000 1.119 169 M CB -0.075 32.466 32.600 -0.098 0.000 1.377 169 M HN 0.623 nan 8.290 nan 0.000 0.415 170 I N -4.246 116.241 120.570 -0.139 0.000 2.865 170 I HA 0.346 4.523 4.170 0.013 0.000 0.302 170 I C 0.861 177.006 176.117 0.047 0.000 1.140 170 I CA -0.683 60.565 61.300 -0.087 0.000 1.021 170 I CB 1.824 39.741 38.000 -0.139 0.000 1.233 170 I HN -0.066 nan 8.210 nan 0.000 0.427 171 S N 1.392 117.156 115.700 0.107 0.000 2.425 171 S HA 0.111 4.588 4.470 0.013 0.000 0.225 171 S C 0.307 175.007 174.600 0.166 0.000 1.024 171 S CA 0.639 58.909 58.200 0.117 0.000 0.951 171 S CB -0.510 62.808 63.200 0.196 0.000 0.796 171 S HN 0.821 nan 8.310 nan 0.000 0.498 172 H N -0.430 118.786 119.070 0.243 0.000 2.759 172 H HA 0.714 5.278 4.556 0.014 0.000 0.354 172 H C -1.400 173.928 175.328 0.000 0.000 1.074 172 H CA -0.705 55.426 56.048 0.138 0.000 1.226 172 H CB 1.628 31.424 29.762 0.057 0.000 1.648 172 H HN 0.224 nan 8.280 nan 0.000 0.529 173 I N 2.187 122.588 120.570 -0.283 0.000 2.603 173 I HA 0.538 4.716 4.170 0.013 0.000 0.300 173 I C -0.275 175.737 176.117 -0.175 0.000 1.017 173 I CA -0.190 60.909 61.300 -0.335 0.000 1.098 173 I CB 1.683 39.192 38.000 -0.817 0.000 1.279 173 I HN 0.787 nan 8.210 nan 0.000 0.437 174 T N 2.514 117.041 114.554 -0.044 0.000 2.930 174 T HA 0.923 5.280 4.350 0.013 0.000 0.290 174 T C -0.444 174.249 174.700 -0.013 0.000 1.052 174 T CA -0.325 61.776 62.100 0.003 0.000 1.017 174 T CB 1.447 70.393 68.868 0.129 0.000 1.137 174 T HN 0.761 nan 8.240 nan 0.000 0.511 175 S N 0.367 116.064 115.700 -0.005 0.000 2.720 175 S HA 0.914 5.391 4.470 0.013 0.000 0.287 175 S C 0.623 175.231 174.600 0.012 0.000 1.168 175 S CA -0.333 57.864 58.200 -0.004 0.000 0.832 175 S CB 0.831 64.016 63.200 -0.025 0.000 1.166 175 S HN 2.417 nan 8.310 nan 0.000 0.493 176 A N 1.570 124.395 122.820 0.008 0.000 5.584 176 A HA -0.213 4.114 4.320 0.013 0.000 0.303 176 A C 0.584 178.183 177.584 0.026 0.000 1.923 176 A CA 1.438 53.483 52.037 0.012 0.000 0.717 176 A CB -2.278 16.727 19.000 0.008 0.000 1.281 176 A HN 1.623 nan 8.150 nan 0.000 0.379 177 D N 0.031 120.448 120.400 0.027 0.000 2.427 177 D HA 0.251 4.898 4.640 0.013 0.000 0.224 177 D C 0.736 177.067 176.300 0.051 0.000 1.157 177 D CA 0.771 54.795 54.000 0.040 0.000 0.828 177 D CB -0.222 40.594 40.800 0.026 0.000 0.974 177 D HN 0.720 nan 8.370 nan 0.000 0.498 178 E N -0.680 119.552 120.200 0.052 0.000 2.489 178 E HA -0.063 4.294 4.350 0.013 0.000 0.193 178 E C 0.875 177.512 176.600 0.062 0.000 1.057 178 E CA -0.257 56.166 56.400 0.039 0.000 0.866 178 E CB -0.065 29.647 29.700 0.020 0.000 0.916 178 E HN 0.263 nan 8.360 nan 0.000 0.500 179 Y N 2.853 123.142 120.300 -0.018 0.000 2.081 179 Y HA -0.310 4.247 4.550 0.011 0.000 0.280 179 Y C 1.986 177.872 175.900 -0.024 0.000 1.163 179 Y CA 1.944 60.033 58.100 -0.018 0.000 1.135 179 Y CB 0.077 38.533 38.460 -0.007 0.000 0.970 179 Y HN -0.052 nan 8.280 nan 0.000 0.498 180 E N -0.049 120.033 120.200 -0.197 0.000 2.072 180 E HA -0.169 4.189 4.350 0.013 0.000 0.191 180 E C 2.473 178.931 176.600 -0.237 0.000 0.985 180 E CA 1.525 57.734 56.400 -0.319 0.000 0.801 180 E CB -0.920 28.709 29.700 -0.118 0.000 0.750 180 E HN 0.629 nan 8.360 nan 0.000 0.452 181 S N 0.666 116.288 115.700 -0.131 0.000 2.406 181 S HA -0.051 4.427 4.470 0.013 0.000 0.228 181 S C 2.278 176.814 174.600 -0.107 0.000 1.020 181 S CA 0.825 58.966 58.200 -0.098 0.000 0.965 181 S CB -0.472 62.696 63.200 -0.052 0.000 0.798 181 S HN 0.050 nan 8.310 nan 0.000 0.488 182 V N 1.858 121.705 119.914 -0.112 0.000 2.307 182 V HA -0.092 4.035 4.120 0.013 0.000 0.245 182 V C 2.514 178.509 176.094 -0.165 0.000 1.045 182 V CA 1.737 63.977 62.300 -0.101 0.000 1.024 182 V CB -0.891 30.900 31.823 -0.054 0.000 0.651 182 V HN 0.489 nan 8.190 nan 0.000 0.449 183 L N 0.121 121.181 121.223 -0.273 0.000 2.013 183 L HA -0.203 4.144 4.340 0.013 0.000 0.212 183 L C 2.471 179.215 176.870 -0.211 0.000 1.073 183 L CA 2.659 57.313 54.840 -0.309 0.000 0.753 183 L CB -1.124 40.609 42.059 -0.544 0.000 0.890 183 L HN 0.365 nan 8.230 nan 0.000 0.432 184 T N -0.441 114.002 114.554 -0.186 0.000 2.684 184 T HA -0.187 4.170 4.350 0.013 0.000 0.267 184 T C 1.499 176.146 174.700 -0.090 0.000 1.036 184 T CA 1.639 63.667 62.100 -0.120 0.000 1.148 184 T CB -0.427 68.381 68.868 -0.101 0.000 0.863 184 T HN 0.409 nan 8.240 nan 0.000 0.436 185 D N 0.635 120.984 120.400 -0.085 0.000 2.123 185 D HA -0.060 4.587 4.640 0.013 0.000 0.196 185 D C 2.244 178.507 176.300 -0.062 0.000 0.992 185 D CA 0.606 54.571 54.000 -0.057 0.000 0.833 185 D CB -0.604 40.169 40.800 -0.044 0.000 0.954 185 D HN 0.204 nan 8.370 nan 0.000 0.455 186 V N 1.065 120.915 119.914 -0.108 0.000 2.295 186 V HA -0.189 3.939 4.120 0.013 0.000 0.246 186 V C 2.517 178.551 176.094 -0.100 0.000 1.049 186 V CA 0.949 63.164 62.300 -0.142 0.000 1.024 186 V CB -0.275 31.373 31.823 -0.293 0.000 0.648 186 V HN 0.237 nan 8.190 nan 0.000 0.447 187 L N 0.372 121.539 121.223 -0.094 0.000 2.046 187 L HA -0.218 4.129 4.340 0.013 0.000 0.208 187 L C 3.074 179.932 176.870 -0.021 0.000 1.077 187 L CA 2.731 57.536 54.840 -0.058 0.000 0.747 187 L CB -1.566 40.456 42.059 -0.062 0.000 0.896 187 L HN 0.467 nan 8.230 nan 0.000 0.432 188 R N -0.413 120.075 120.500 -0.021 0.000 2.073 188 R HA -0.173 4.175 4.340 0.013 0.000 0.234 188 R C 2.446 178.760 176.300 0.024 0.000 1.134 188 R CA 1.834 57.935 56.100 0.001 0.000 0.952 188 R CB -1.616 28.680 30.300 -0.007 0.000 0.850 188 R HN 0.447 nan 8.270 nan 0.000 0.433 189 S N -0.096 115.617 115.700 0.021 0.000 2.348 189 S HA -0.125 4.352 4.470 0.013 0.000 0.221 189 S C 2.144 176.807 174.600 0.105 0.000 1.033 189 S CA 1.704 59.936 58.200 0.053 0.000 1.010 189 S CB -0.372 62.854 63.200 0.043 0.000 0.891 189 S HN 0.387 nan 8.310 nan 0.000 0.442 190 V N 2.264 122.226 119.914 0.081 0.000 2.358 190 V HA -0.101 4.027 4.120 0.013 0.000 0.246 190 V C 2.768 178.992 176.094 0.216 0.000 1.047 190 V CA 1.976 64.363 62.300 0.145 0.000 1.035 190 V CB -1.052 30.755 31.823 -0.027 0.000 0.658 190 V HN 0.779 nan 8.190 nan 0.000 0.452 191 S N 0.756 116.523 115.700 0.112 0.000 2.474 191 S HA -0.021 4.457 4.470 0.013 0.000 0.235 191 S C 1.770 176.425 174.600 0.092 0.000 0.997 191 S CA 1.083 59.342 58.200 0.100 0.000 0.949 191 S CB -0.319 62.914 63.200 0.056 0.000 0.766 191 S HN 0.566 nan 8.310 nan 0.000 0.517 192 G N 0.651 109.503 108.800 0.088 0.000 3.189 192 G HA2 0.519 4.486 3.960 0.013 0.000 0.225 192 G HA3 0.519 4.486 3.960 0.013 0.000 0.225 192 G C 0.510 175.445 174.900 0.059 0.000 1.159 192 G CA 0.006 45.142 45.100 0.061 0.000 0.763 192 G HN 0.668 nan 8.290 nan 0.000 0.549 193 G N 0.374 109.241 108.800 0.111 0.000 2.543 193 G HA2 0.504 4.471 3.960 0.013 0.000 0.290 193 G HA3 0.504 4.471 3.960 0.013 0.000 0.290 193 G C -2.273 172.494 174.900 -0.222 0.000 1.310 193 G CA -1.127 43.985 45.100 0.019 0.000 1.025 193 G HN -0.001 nan 8.290 nan 0.000 0.502 194 P HA 0.154 nan 4.420 nan 0.000 0.244 194 P C 0.931 177.843 177.300 -0.647 0.000 1.769 194 P CA -0.073 62.728 63.100 -0.497 0.000 1.102 194 P CB 0.138 31.574 31.700 -0.440 0.000 1.937 195 T N 1.737 116.118 114.554 -0.287 0.000 2.685 195 T HA -0.193 4.164 4.350 0.013 0.000 0.268 195 T C 1.764 176.472 174.700 0.012 0.000 1.034 195 T CA 1.418 63.495 62.100 -0.039 0.000 1.149 195 T CB -0.497 68.402 68.868 0.053 0.000 0.860 195 T HN 0.247 nan 8.240 nan 0.000 0.449 196 L N 0.541 121.763 121.223 -0.001 0.000 2.093 196 L HA -0.009 4.339 4.340 0.013 0.000 0.208 196 L C 3.107 180.096 176.870 0.199 0.000 1.085 196 L CA 1.053 55.956 54.840 0.105 0.000 0.755 196 L CB -0.734 41.400 42.059 0.126 0.000 0.904 196 L HN 0.257 nan 8.230 nan 0.000 0.435 197 A N 0.162 123.020 122.820 0.064 0.000 1.902 197 A HA -0.204 4.124 4.320 0.013 0.000 0.217 197 A C 2.030 179.741 177.584 0.212 0.000 1.181 197 A CA 1.470 53.562 52.037 0.092 0.000 0.623 197 A CB -0.678 18.269 19.000 -0.087 0.000 0.818 197 A HN 0.270 nan 8.150 nan 0.000 0.443 198 F N 0.451 120.469 119.950 0.113 0.000 2.134 198 F HA -0.040 4.495 4.527 0.013 0.000 0.299 198 F C 2.686 178.531 175.800 0.074 0.000 1.097 198 F CA 0.475 58.525 58.000 0.084 0.000 1.264 198 F CB -1.483 37.550 39.000 0.055 0.000 1.001 198 F HN 0.259 nan 8.300 nan 0.000 0.479 199 G N -1.063 107.882 108.800 0.242 0.000 2.476 199 G HA2 -0.296 3.672 3.960 0.013 0.000 0.218 199 G HA3 -0.296 3.672 3.960 0.013 0.000 0.218 199 G C 1.612 176.520 174.900 0.012 0.000 1.164 199 G CA 0.824 45.961 45.100 0.061 0.000 0.768 199 G HN 0.396 nan 8.290 nan 0.000 0.560 200 W N 0.914 122.261 121.300 0.077 0.000 2.381 200 W HA 0.009 4.676 4.660 0.012 0.000 0.301 200 W C 3.154 179.712 176.519 0.065 0.000 1.205 200 W CA 1.573 58.952 57.345 0.057 0.000 1.285 200 W CB -0.572 28.911 29.460 0.039 0.000 1.133 200 W HN 0.081 nan 8.180 nan 0.000 0.521 201 T N 0.307 115.055 114.554 0.323 0.000 2.635 201 T HA -0.295 4.063 4.350 0.013 0.000 0.267 201 T C 1.684 176.475 174.700 0.151 0.000 1.040 201 T CA 1.856 64.091 62.100 0.224 0.000 1.156 201 T CB -0.391 68.623 68.868 0.243 0.000 0.863 201 T HN 0.092 nan 8.240 nan 0.000 0.430 202 K N 0.361 120.835 120.400 0.123 0.000 2.074 202 K HA -0.143 4.185 4.320 0.013 0.000 0.209 202 K C 2.577 179.203 176.600 0.043 0.000 1.048 202 K CA 1.349 57.672 56.287 0.060 0.000 0.926 202 K CB -0.134 32.386 32.500 0.034 0.000 0.713 202 K HN 0.179 nan 8.250 nan 0.000 0.444 203 R N 0.141 120.664 120.500 0.038 0.000 2.081 203 R HA -0.121 4.227 4.340 0.013 0.000 0.235 203 R C 2.134 178.474 176.300 0.066 0.000 1.131 203 R CA 1.428 57.534 56.100 0.010 0.000 0.960 203 R CB -0.203 30.050 30.300 -0.079 0.000 0.856 203 R HN 0.198 nan 8.270 nan 0.000 0.436 204 A N 0.957 123.850 122.820 0.122 0.000 1.898 204 A HA -0.113 4.214 4.320 0.013 0.000 0.216 204 A C 2.183 179.809 177.584 0.070 0.000 1.181 204 A CA 0.998 53.102 52.037 0.112 0.000 0.620 204 A CB -0.533 18.548 19.000 0.135 0.000 0.819 204 A HN 0.374 nan 8.150 nan 0.000 0.442 205 L N -0.846 120.414 121.223 0.063 0.000 2.046 205 L HA -0.201 4.147 4.340 0.013 0.000 0.208 205 L C 3.106 179.993 176.870 0.028 0.000 1.077 205 L CA 1.167 56.032 54.840 0.041 0.000 0.747 205 L CB -0.482 41.600 42.059 0.038 0.000 0.896 205 L HN 0.469 nan 8.230 nan 0.000 0.432 206 A N -0.230 122.605 122.820 0.026 0.000 1.902 206 A HA -0.217 4.110 4.320 0.013 0.000 0.217 206 A C 2.453 180.048 177.584 0.017 0.000 1.181 206 A CA 1.766 53.812 52.037 0.016 0.000 0.623 206 A CB -0.727 18.279 19.000 0.009 0.000 0.818 206 A HN 0.467 nan 8.150 nan 0.000 0.443 207 A N -0.249 122.586 122.820 0.025 0.000 1.933 207 A HA 0.155 4.483 4.320 0.013 0.000 0.218 207 A C 2.441 180.038 177.584 0.021 0.000 1.175 207 A CA 2.011 54.063 52.037 0.025 0.000 0.628 207 A CB -0.890 18.132 19.000 0.038 0.000 0.814 207 A HN 1.089 nan 8.150 nan 0.000 0.444 208 A N -0.846 121.988 122.820 0.023 0.000 2.015 208 A HA 0.007 4.334 4.320 0.013 0.000 0.219 208 A C 2.166 179.755 177.584 0.008 0.000 1.163 208 A CA 2.338 54.384 52.037 0.016 0.000 0.646 208 A CB -0.610 18.401 19.000 0.018 0.000 0.806 208 A HN 0.843 nan 8.150 nan 0.000 0.448 209 T N -4.834 109.725 114.554 0.007 0.000 2.986 209 T HA 0.385 4.742 4.350 0.013 0.000 0.264 209 T C 0.920 175.620 174.700 0.001 0.000 0.964 209 T CA 0.134 62.235 62.100 0.001 0.000 0.895 209 T CB -0.124 68.744 68.868 -0.001 0.000 1.163 209 T HN 0.169 nan 8.240 nan 0.000 0.517 210 L N 0.948 122.174 121.223 0.004 0.000 2.857 210 L HA 0.588 4.935 4.340 0.013 0.000 0.249 210 L C 2.539 179.411 176.870 0.003 0.000 1.172 210 L CA 0.081 54.924 54.840 0.004 0.000 0.980 210 L CB -0.030 42.033 42.059 0.007 0.000 1.299 210 L HN 0.302 nan 8.230 nan 0.000 0.535 211 A N 0.364 123.185 122.820 0.003 0.000 1.978 211 A HA -0.158 4.169 4.320 0.013 0.000 0.220 211 A C 1.931 179.514 177.584 -0.001 0.000 1.170 211 A CA 1.464 53.502 52.037 0.002 0.000 0.636 211 A CB -0.096 18.905 19.000 0.002 0.000 0.810 211 A HN 0.335 nan 8.150 nan 0.000 0.448 212 E N -0.647 119.551 120.200 -0.003 0.000 2.479 212 E HA 0.046 4.403 4.350 0.013 0.000 0.193 212 E C 1.511 178.108 176.600 -0.004 0.000 1.049 212 E CA -0.040 56.356 56.400 -0.005 0.000 0.870 212 E CB -0.045 29.649 29.700 -0.009 0.000 0.944 212 E HN 0.545 nan 8.360 nan 0.000 0.492 213 L N 1.300 122.523 121.223 0.000 0.000 2.056 213 L HA -0.126 4.222 4.340 0.013 0.000 0.207 213 L C 1.840 178.712 176.870 0.003 0.000 1.078 213 L CA 1.886 56.728 54.840 0.004 0.000 0.749 213 L CB -0.078 41.987 42.059 0.010 0.000 0.901 213 L HN -0.023 nan 8.230 nan 0.000 0.433 214 E N -0.307 119.894 120.200 0.001 0.000 2.076 214 E HA -0.101 4.256 4.350 0.013 0.000 0.190 214 E C -0.535 176.061 176.600 -0.006 0.000 0.979 214 E CA 1.093 57.493 56.400 -0.001 0.000 0.807 214 E CB -0.892 28.808 29.700 -0.001 0.000 0.761 214 E HN 0.492 nan 8.360 nan 0.000 0.454 215 P HA -0.111 nan 4.420 nan 0.000 0.217 215 P C 1.615 178.906 177.300 -0.016 0.000 1.150 215 P CA 0.956 64.049 63.100 -0.012 0.000 0.832 215 P CB 0.040 31.733 31.700 -0.011 0.000 0.787 216 V N 0.256 120.161 119.914 -0.015 0.000 2.358 216 V HA -0.231 3.897 4.120 0.013 0.000 0.246 216 V C 2.730 178.810 176.094 -0.023 0.000 1.047 216 V CA 1.741 64.029 62.300 -0.021 0.000 1.035 216 V CB -1.301 30.511 31.823 -0.019 0.000 0.658 216 V HN 0.125 nan 8.190 nan 0.000 0.452 217 Q N -0.283 119.509 119.800 -0.013 0.000 2.197 217 Q HA -0.225 4.122 4.340 0.013 0.000 0.207 217 Q C 2.316 178.302 176.000 -0.023 0.000 0.984 217 Q CA 1.849 57.645 55.803 -0.012 0.000 0.869 217 Q CB -0.361 28.379 28.738 0.002 0.000 0.906 217 Q HN 0.697 nan 8.270 nan 0.000 0.426 218 A N 0.309 123.116 122.820 -0.022 0.000 1.968 218 A HA -0.090 4.238 4.320 0.013 0.000 0.217 218 A C 1.931 179.496 177.584 -0.032 0.000 1.169 218 A CA 0.704 52.726 52.037 -0.026 0.000 0.638 218 A CB -0.315 18.672 19.000 -0.021 0.000 0.812 218 A HN 0.280 nan 8.150 nan 0.000 0.446 219 I N -0.366 120.184 120.570 -0.034 0.000 2.252 219 I HA -0.228 3.949 4.170 0.013 0.000 0.245 219 I C 2.434 178.519 176.117 -0.053 0.000 1.102 219 I CA 1.372 62.648 61.300 -0.040 0.000 1.385 219 I CB -0.302 37.676 38.000 -0.038 0.000 1.064 219 I HN 0.407 nan 8.210 nan 0.000 0.414 220 E N 0.940 121.105 120.200 -0.059 0.000 2.077 220 E HA -0.209 4.148 4.350 0.013 0.000 0.193 220 E C 2.360 178.914 176.600 -0.075 0.000 0.989 220 E CA 1.263 57.614 56.400 -0.081 0.000 0.800 220 E CB -0.213 29.433 29.700 -0.089 0.000 0.746 220 E HN 0.505 nan 8.360 nan 0.000 0.452 221 A N 1.488 124.273 122.820 -0.059 0.000 1.883 221 A HA -0.281 4.046 4.320 0.013 0.000 0.217 221 A C 2.112 179.660 177.584 -0.060 0.000 1.186 221 A CA 1.906 53.909 52.037 -0.057 0.000 0.624 221 A CB -0.511 18.461 19.000 -0.046 0.000 0.822 221 A HN 0.173 nan 8.150 nan 0.000 0.444 222 E N -0.155 120.014 120.200 -0.052 0.000 2.058 222 E HA -0.074 4.284 4.350 0.013 0.000 0.194 222 E C 2.014 178.580 176.600 -0.057 0.000 0.997 222 E CA 1.708 58.078 56.400 -0.050 0.000 0.801 222 E CB -0.818 28.858 29.700 -0.041 0.000 0.746 222 E HN 0.419 nan 8.360 nan 0.000 0.450 223 G N -0.196 108.567 108.800 -0.063 0.000 2.446 223 G HA2 -0.343 3.625 3.960 0.013 0.000 0.217 223 G HA3 -0.343 3.625 3.960 0.013 0.000 0.217 223 G C 1.657 176.508 174.900 -0.082 0.000 1.168 223 G CA 0.933 45.992 45.100 -0.068 0.000 0.771 223 G HN 0.292 nan 8.290 nan 0.000 0.551 224 Q N -0.549 119.195 119.800 -0.093 0.000 2.124 224 Q HA 0.005 4.353 4.340 0.013 0.000 0.202 224 Q C 2.389 178.310 176.000 -0.131 0.000 0.977 224 Q CA 0.841 56.575 55.803 -0.114 0.000 0.850 224 Q CB -0.395 28.281 28.738 -0.103 0.000 0.901 224 Q HN 0.418 nan 8.270 nan 0.000 0.429 225 L N -0.255 120.909 121.223 -0.100 0.000 2.042 225 L HA -0.125 4.223 4.340 0.013 0.000 0.210 225 L C 1.951 178.769 176.870 -0.087 0.000 1.076 225 L CA 2.222 57.007 54.840 -0.091 0.000 0.749 225 L CB -0.900 41.119 42.059 -0.066 0.000 0.893 225 L HN 0.226 nan 8.230 nan 0.000 0.432 226 A N -0.817 121.960 122.820 -0.073 0.000 1.872 226 A HA -0.106 4.221 4.320 0.013 0.000 0.214 226 A C 2.211 179.757 177.584 -0.064 0.000 1.187 226 A CA 1.671 53.674 52.037 -0.057 0.000 0.614 226 A CB -0.842 18.131 19.000 -0.044 0.000 0.826 226 A HN 0.465 nan 8.150 nan 0.000 0.442 227 L N 0.359 121.531 121.223 -0.085 0.000 2.191 227 L HA -0.139 4.208 4.340 0.013 0.000 0.212 227 L C 2.434 179.222 176.870 -0.136 0.000 1.103 227 L CA 1.273 56.069 54.840 -0.074 0.000 0.769 227 L CB -0.539 41.481 42.059 -0.065 0.000 0.908 227 L HN 0.451 nan 8.230 nan 0.000 0.438 228 V N -4.034 115.699 119.914 -0.302 0.000 3.141 228 V HA -0.041 4.086 4.120 0.013 0.000 0.265 228 V C 1.868 177.896 176.094 -0.110 0.000 1.126 228 V CA 0.991 62.964 62.300 -0.546 0.000 1.141 228 V CB -0.466 30.954 31.823 -0.671 0.000 0.743 228 V HN 0.327 nan 8.190 nan 0.000 0.492 229 E N 1.902 122.084 120.200 -0.030 0.000 2.481 229 E HA 0.081 4.438 4.350 0.013 0.000 0.195 229 E C 1.211 177.872 176.600 0.101 0.000 1.047 229 E CA 0.810 57.236 56.400 0.044 0.000 0.867 229 E CB -0.108 29.599 29.700 0.012 0.000 0.858 229 E HN 0.892 nan 8.360 nan 0.000 0.513 230 T N -2.613 112.023 114.554 0.137 0.000 2.913 230 T HA 0.505 4.862 4.350 0.013 0.000 0.287 230 T C 1.372 176.200 174.700 0.214 0.000 1.008 230 T CA -0.064 62.131 62.100 0.159 0.000 1.067 230 T CB 1.978 70.933 68.868 0.145 0.000 0.996 230 T HN -0.060 nan 8.240 nan 0.000 0.513 231 A N 1.519 124.449 122.820 0.183 0.000 1.940 231 A HA -0.089 4.238 4.320 0.013 0.000 0.219 231 A C 1.971 179.676 177.584 0.202 0.000 1.176 231 A CA 1.682 53.821 52.037 0.170 0.000 0.631 231 A CB -0.919 18.176 19.000 0.159 0.000 0.814 231 A HN 0.886 nan 8.150 nan 0.000 0.446 232 D N -1.365 119.190 120.400 0.258 0.000 2.149 232 D HA -0.082 4.565 4.640 0.013 0.000 0.201 232 D C 1.546 178.084 176.300 0.397 0.000 0.972 232 D CA 1.021 55.247 54.000 0.376 0.000 0.835 232 D CB -0.387 40.593 40.800 0.301 0.000 0.966 232 D HN 0.483 nan 8.370 nan 0.000 0.476 233 F N 1.917 121.970 119.950 0.173 0.000 2.134 233 F HA -0.106 4.428 4.527 0.012 0.000 0.299 233 F C 2.133 178.020 175.800 0.144 0.000 1.097 233 F CA 1.380 59.468 58.000 0.147 0.000 1.264 233 F CB -0.015 39.038 39.000 0.087 0.000 1.001 233 F HN -0.203 nan 8.300 nan 0.000 0.479 234 R N -0.075 120.395 120.500 -0.050 0.000 2.066 234 R HA -0.176 4.171 4.340 0.013 0.000 0.232 234 R C 2.186 178.399 176.300 -0.146 0.000 1.131 234 R CA 1.575 57.562 56.100 -0.188 0.000 0.955 234 R CB -0.591 29.710 30.300 0.002 0.000 0.851 234 R HN 0.299 nan 8.270 nan 0.000 0.432 235 E N 0.376 120.559 120.200 -0.028 0.000 2.051 235 E HA -0.131 4.226 4.350 0.013 0.000 0.192 235 E C 1.951 178.499 176.600 -0.086 0.000 0.991 235 E CA 1.806 58.170 56.400 -0.060 0.000 0.799 235 E CB -0.564 29.103 29.700 -0.055 0.000 0.748 235 E HN 0.319 nan 8.360 nan 0.000 0.449 236 G N 0.333 109.167 108.800 0.056 0.000 2.446 236 G HA2 -0.275 3.693 3.960 0.013 0.000 0.217 236 G HA3 -0.275 3.693 3.960 0.013 0.000 0.217 236 G C 1.729 176.637 174.900 0.014 0.000 1.168 236 G CA 1.470 46.658 45.100 0.147 0.000 0.771 236 G HN 0.480 nan 8.290 nan 0.000 0.551 237 A N 0.876 123.572 122.820 -0.206 0.000 1.858 237 A HA 0.085 4.413 4.320 0.013 0.000 0.216 237 A C 2.747 180.301 177.584 -0.050 0.000 1.190 237 A CA 3.139 55.055 52.037 -0.201 0.000 0.617 237 A CB -1.021 17.653 19.000 -0.544 0.000 0.827 237 A HN 0.586 nan 8.150 nan 0.000 0.443 238 R N -0.668 119.771 120.500 -0.101 0.000 2.083 238 R HA 0.035 4.383 4.340 0.013 0.000 0.237 238 R C 2.555 178.838 176.300 -0.028 0.000 1.137 238 R CA 2.496 58.562 56.100 -0.057 0.000 0.951 238 R CB -1.768 28.490 30.300 -0.070 0.000 0.851 238 R HN 1.029 nan 8.270 nan 0.000 0.434 239 A N -0.579 122.222 122.820 -0.033 0.000 1.969 239 A HA 0.108 4.436 4.320 0.013 0.000 0.218 239 A C 2.203 179.804 177.584 0.029 0.000 1.169 239 A CA 1.339 53.357 52.037 -0.032 0.000 0.635 239 A CB -0.505 18.441 19.000 -0.089 0.000 0.810 239 A HN 0.647 nan 8.150 nan 0.000 0.445 240 F N 1.095 121.014 119.950 -0.052 0.000 2.060 240 F HA -0.111 4.423 4.527 0.012 0.000 0.295 240 F C 2.851 178.634 175.800 -0.028 0.000 1.120 240 F CA 2.414 60.399 58.000 -0.025 0.000 1.205 240 F CB -0.733 38.264 39.000 -0.006 0.000 0.986 240 F HN 0.292 nan 8.300 nan 0.000 0.470 241 R N 0.568 121.067 120.500 -0.002 0.000 2.119 241 R HA -0.236 4.111 4.340 0.013 0.000 0.246 241 R C 2.078 178.298 176.300 -0.134 0.000 1.146 241 R CA 2.282 58.334 56.100 -0.081 0.000 0.962 241 R CB -1.958 28.344 30.300 0.003 0.000 0.863 241 R HN 0.625 nan 8.270 nan 0.000 0.442 242 E N -0.854 119.286 120.200 -0.100 0.000 2.502 242 E HA 0.105 4.462 4.350 0.013 0.000 0.194 242 E C -0.165 176.368 176.600 -0.111 0.000 1.062 242 E CA -0.109 56.236 56.400 -0.092 0.000 0.867 242 E CB 0.198 29.858 29.700 -0.067 0.000 0.888 242 E HN 0.517 nan 8.360 nan 0.000 0.510 243 R N 0.183 120.587 120.500 -0.160 0.000 3.422 243 R HA -0.220 4.128 4.340 0.013 0.000 0.267 243 R C -0.444 175.801 176.300 -0.092 0.000 1.074 243 R CA 0.842 56.850 56.100 -0.153 0.000 0.718 243 R CB -1.868 28.346 30.300 -0.144 0.000 1.157 243 R HN 0.157 nan 8.270 nan 0.000 0.440 244 R N -2.791 117.665 120.500 -0.073 0.000 2.810 244 R HA 0.461 4.809 4.340 0.013 0.000 0.266 244 R C -0.968 175.299 176.300 -0.054 0.000 1.061 244 R CA -0.870 55.195 56.100 -0.057 0.000 0.943 244 R CB 0.284 30.548 30.300 -0.059 0.000 1.237 244 R HN -0.089 nan 8.270 nan 0.000 0.459 245 T N 3.268 117.786 114.554 -0.061 0.000 2.752 245 T HA 0.291 4.649 4.350 0.013 0.000 0.295 245 T C -2.115 172.491 174.700 -0.155 0.000 0.923 245 T CA -0.708 61.344 62.100 -0.079 0.000 1.112 245 T CB 0.510 69.344 68.868 -0.057 0.000 0.884 245 T HN 0.424 nan 8.240 nan 0.000 0.525 246 P HA 0.067 nan 4.420 nan 0.000 0.271 246 P C -0.397 176.587 177.300 -0.527 0.000 1.216 246 P CA -0.396 62.397 63.100 -0.511 0.000 0.776 246 P CB 0.627 31.738 31.700 -0.982 0.000 0.881 247 N N 2.846 121.294 118.700 -0.420 0.000 2.589 247 N HA 0.172 4.920 4.740 0.013 0.000 0.232 247 N C -0.993 174.377 175.510 -0.233 0.000 1.015 247 N CA -0.427 52.467 53.050 -0.262 0.000 0.931 247 N CB 0.016 38.425 38.487 -0.131 0.000 1.150 247 N HN 0.111 nan 8.380 nan 0.000 0.512 248 F N 1.546 121.502 119.950 0.010 0.000 2.375 248 F HA 0.351 4.886 4.527 0.012 0.000 0.333 248 F C 1.734 177.530 175.800 -0.006 0.000 1.104 248 F CA -0.274 57.736 58.000 0.016 0.000 1.149 248 F CB 1.184 40.204 39.000 0.033 0.000 1.190 248 F HN 0.509 nan 8.300 nan 0.000 0.533 249 R N 0.931 121.547 120.500 0.194 0.000 2.373 249 R HA 0.440 4.787 4.340 0.013 0.000 0.221 249 R C 1.348 177.662 176.300 0.024 0.000 0.893 249 R CA 0.488 56.599 56.100 0.019 0.000 1.049 249 R CB -0.874 29.357 30.300 -0.114 0.000 1.119 249 R HN 1.308 nan 8.270 nan 0.000 0.535 250 G N 0.839 109.717 108.800 0.130 0.000 2.176 250 G HA2 -0.215 3.753 3.960 0.013 0.000 0.252 250 G HA3 -0.215 3.753 3.960 0.013 0.000 0.252 250 G C -0.152 174.964 174.900 0.359 0.000 1.024 250 G CA 0.641 45.840 45.100 0.166 0.000 0.755 250 G HN 0.763 nan 8.290 nan 0.000 0.507 251 H N 0.000 119.112 119.070 0.071 0.000 2.539 251 H HA 0.000 4.563 4.556 0.012 0.000 0.296 251 H CA 0.000 56.085 56.048 0.062 0.000 1.023 251 H CB 0.000 29.798 29.762 0.059 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496