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 1rd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 I N 2.856 123.498 120.570 0.120 0.000 2.440 2 I HA 0.519 4.689 4.170 -0.000 0.000 0.294 2 I C -0.141 176.074 176.117 0.163 0.000 0.995 2 I CA -0.467 60.915 61.300 0.137 0.000 1.306 2 I CB 1.996 40.121 38.000 0.208 0.000 1.407 2 I HN 0.701 nan 8.210 nan 0.000 0.501 3 S N 5.945 121.720 115.700 0.125 0.000 2.547 3 S HA 0.646 5.115 4.470 -0.000 0.000 0.281 3 S C -0.781 173.895 174.600 0.128 0.000 1.118 3 S CA -0.606 57.700 58.200 0.177 0.000 0.947 3 S CB 1.982 65.308 63.200 0.210 0.000 1.053 3 S HN 0.218 nan 8.310 nan 0.000 0.482 4 L N 2.613 123.962 121.223 0.211 0.000 2.334 4 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 4 L C -0.392 176.633 176.870 0.258 0.000 1.036 4 L CA -0.383 54.607 54.840 0.251 0.000 0.807 4 L CB 1.264 43.518 42.059 0.325 0.000 1.231 4 L HN 0.721 nan 8.230 nan 0.000 0.438 5 I N 1.591 122.334 120.570 0.288 0.000 2.619 5 I HA 0.899 5.069 4.170 -0.000 0.000 0.292 5 I C -1.115 175.211 176.117 0.348 0.000 1.100 5 I CA -0.111 61.341 61.300 0.254 0.000 1.043 5 I CB 1.723 39.758 38.000 0.059 0.000 1.239 5 I HN 0.714 nan 8.210 nan 0.000 0.420 6 A N 4.964 127.929 122.820 0.240 0.000 2.601 6 A HA 0.878 5.198 4.320 -0.000 0.000 0.291 6 A C -1.739 175.885 177.584 0.067 0.000 1.075 6 A CA -0.309 51.834 52.037 0.177 0.000 0.671 6 A CB 1.184 20.173 19.000 -0.019 0.000 1.277 6 A HN 1.175 nan 8.150 nan 0.000 0.417 7 A N 0.523 123.389 122.820 0.077 0.000 2.271 7 A HA 0.726 5.046 4.320 -0.000 0.000 0.317 7 A C -1.127 176.420 177.584 -0.061 0.000 1.245 7 A CA -0.217 51.818 52.037 -0.004 0.000 0.857 7 A CB 0.107 19.140 19.000 0.055 0.000 1.175 7 A HN 0.915 nan 8.150 nan 0.000 0.512 8 L N 1.873 122.984 121.223 -0.187 0.000 2.365 8 L HA 0.741 5.081 4.340 -0.000 0.000 0.273 8 L C 0.624 177.402 176.870 -0.154 0.000 1.000 8 L CA 0.109 54.865 54.840 -0.141 0.000 0.819 8 L CB 1.877 43.824 42.059 -0.188 0.000 1.284 8 L HN 0.835 nan 8.230 nan 0.000 0.418 9 A N 2.267 125.040 122.820 -0.079 0.000 2.247 9 A HA 0.723 5.043 4.320 -0.000 0.000 0.313 9 A C -0.278 177.302 177.584 -0.006 0.000 1.109 9 A CA -0.651 51.333 52.037 -0.089 0.000 0.890 9 A CB 0.569 19.591 19.000 0.037 0.000 1.239 9 A HN 0.386 nan 8.150 nan 0.000 0.506 10 V N 1.768 121.687 119.914 0.009 0.000 2.720 10 V HA 0.039 4.158 4.120 -0.000 0.000 0.307 10 V C 0.258 176.387 176.094 0.059 0.000 1.071 10 V CA 1.737 64.058 62.300 0.035 0.000 1.199 10 V CB -0.082 31.766 31.823 0.042 0.000 0.900 10 V HN 0.981 nan 8.190 nan 0.000 0.494 11 D N 3.082 123.525 120.400 0.072 0.000 3.068 11 D HA -0.186 4.453 4.640 -0.000 0.000 0.218 11 D C 0.915 177.314 176.300 0.166 0.000 1.145 11 D CA 1.012 55.084 54.000 0.120 0.000 0.896 11 D CB -0.797 40.096 40.800 0.156 0.000 1.105 11 D HN 0.893 nan 8.370 nan 0.000 0.423 12 R N -2.306 118.264 120.500 0.116 0.000 3.758 12 R HA -0.216 4.124 4.340 -0.000 0.000 0.299 12 R C -0.047 176.294 176.300 0.068 0.000 1.182 12 R CA 0.828 57.010 56.100 0.136 0.000 0.809 12 R CB -1.999 28.449 30.300 0.248 0.000 1.249 12 R HN 0.183 nan 8.270 nan 0.000 0.497 13 V N 1.785 121.676 119.914 -0.038 0.000 2.614 13 V HA 0.085 4.204 4.120 -0.000 0.000 0.291 13 V C 1.706 177.793 176.094 -0.011 0.000 1.049 13 V CA 0.921 63.108 62.300 -0.189 0.000 1.038 13 V CB 1.106 32.860 31.823 -0.115 0.000 0.980 13 V HN 0.372 nan 8.190 nan 0.000 0.481 14 I N 1.447 122.013 120.570 -0.007 0.000 4.592 14 I HA 0.685 4.855 4.170 -0.000 0.000 0.329 14 I C 0.738 176.916 176.117 0.102 0.000 1.309 14 I CA 0.166 61.538 61.300 0.120 0.000 1.243 14 I CB 0.777 38.896 38.000 0.200 0.000 1.241 14 I HN 0.613 nan 8.210 nan 0.000 0.434 15 G N 1.853 110.671 108.800 0.030 0.000 2.684 15 G HA2 0.795 4.754 3.960 -0.000 0.000 0.290 15 G HA3 0.795 4.754 3.960 -0.000 0.000 0.290 15 G C -1.225 173.661 174.900 -0.023 0.000 1.425 15 G CA -0.787 44.316 45.100 0.006 0.000 0.822 15 G HN 0.199 nan 8.290 nan 0.000 0.482 16 M N -0.898 118.679 119.600 -0.039 0.000 2.790 16 M HA 0.501 4.981 4.480 -0.000 0.000 0.272 16 M C 0.206 176.480 176.300 -0.043 0.000 1.168 16 M CA -0.891 54.387 55.300 -0.036 0.000 0.829 16 M CB 1.476 34.051 32.600 -0.042 0.000 1.675 16 M HN 0.335 nan 8.290 nan 0.000 0.505 17 E N 1.410 121.594 120.200 -0.027 0.000 2.055 17 E HA -0.074 4.276 4.350 -0.000 0.000 0.209 17 E C 0.039 176.614 176.600 -0.041 0.000 1.036 17 E CA 1.921 58.307 56.400 -0.023 0.000 0.849 17 E CB -0.266 29.426 29.700 -0.013 0.000 0.767 17 E HN 0.681 nan 8.360 nan 0.000 0.461 18 N N -0.064 118.603 118.700 -0.055 0.000 2.467 18 N HA 0.282 5.022 4.740 -0.000 0.000 0.262 18 N C -0.524 174.911 175.510 -0.125 0.000 1.234 18 N CA 0.237 53.241 53.050 -0.077 0.000 0.952 18 N CB 0.602 39.050 38.487 -0.065 0.000 1.158 18 N HN 0.123 nan 8.380 nan 0.000 0.463 19 A N 1.768 124.504 122.820 -0.139 0.000 2.540 19 A HA 0.061 4.381 4.320 -0.000 0.000 0.239 19 A C 0.578 177.977 177.584 -0.307 0.000 1.061 19 A CA -0.102 51.813 52.037 -0.203 0.000 0.758 19 A CB -0.201 18.698 19.000 -0.170 0.000 0.991 19 A HN 0.504 nan 8.150 nan 0.000 0.502 20 M N 3.905 123.210 119.600 -0.493 0.000 2.248 20 M HA 0.132 4.612 4.480 -0.000 0.000 0.345 20 M C -1.744 174.104 176.300 -0.753 0.000 1.243 20 M CA -2.046 52.733 55.300 -0.868 0.000 1.090 20 M CB -0.133 31.417 32.600 -1.750 0.000 1.683 20 M HN 0.426 nan 8.290 nan 0.000 0.450 21 P HA 0.212 nan 4.420 nan 0.000 0.220 21 P C -1.520 175.776 177.300 -0.007 0.000 1.806 21 P CA 0.033 63.017 63.100 -0.193 0.000 0.976 21 P CB -0.771 30.917 31.700 -0.019 0.000 1.952 22 W N -0.664 120.596 121.300 -0.067 0.000 3.275 22 W HA 0.448 5.108 4.660 -0.000 0.000 0.306 22 W C -1.641 174.848 176.519 -0.050 0.000 1.259 22 W CA -1.129 56.166 57.345 -0.084 0.000 1.194 22 W CB -0.003 29.224 29.460 -0.388 0.000 1.375 22 W HN -0.251 nan 8.180 nan 0.000 0.564 23 N N 2.517 121.426 118.700 0.348 0.000 2.626 23 N HA 0.386 5.126 4.740 -0.000 0.000 0.242 23 N C -1.115 174.478 175.510 0.139 0.000 1.005 23 N CA -0.347 52.828 53.050 0.207 0.000 0.905 23 N CB 1.019 39.580 38.487 0.124 0.000 1.128 23 N HN 0.625 nan 8.380 nan 0.000 0.512 24 L N 3.701 124.990 121.223 0.110 0.000 2.935 24 L HA 0.353 4.693 4.340 -0.000 0.000 0.243 24 L C -1.341 175.479 176.870 -0.082 0.000 1.313 24 L CA -1.412 53.378 54.840 -0.083 0.000 0.969 24 L CB 0.803 42.683 42.059 -0.299 0.000 1.320 24 L HN 0.148 nan 8.230 nan 0.000 0.511 25 P HA -0.329 nan 4.420 nan 0.000 0.217 25 P C 1.696 178.991 177.300 -0.008 0.000 1.158 25 P CA 2.055 65.151 63.100 -0.007 0.000 0.887 25 P CB 0.318 32.021 31.700 0.006 0.000 0.792 26 A N -0.214 122.571 122.820 -0.057 0.000 1.948 26 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 26 A C 2.218 179.850 177.584 0.080 0.000 1.177 26 A CA 2.502 54.530 52.037 -0.015 0.000 0.636 26 A CB -1.698 17.241 19.000 -0.102 0.000 0.815 26 A HN 0.252 nan 8.150 nan 0.000 0.449 27 D N -0.484 119.891 120.400 -0.041 0.000 2.103 27 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 27 D C 1.840 178.275 176.300 0.225 0.000 0.978 27 D CA 1.093 55.160 54.000 0.112 0.000 0.829 27 D CB -0.224 40.526 40.800 -0.084 0.000 0.981 27 D HN 0.400 nan 8.370 nan 0.000 0.464 28 L N 0.095 121.385 121.223 0.111 0.000 2.079 28 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 28 L C 2.561 179.541 176.870 0.183 0.000 1.081 28 L CA 1.205 56.116 54.840 0.118 0.000 0.752 28 L CB -0.520 41.564 42.059 0.041 0.000 0.896 28 L HN 0.121 nan 8.230 nan 0.000 0.433 29 A N -0.311 122.594 122.820 0.141 0.000 1.898 29 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 29 A C 2.150 179.809 177.584 0.125 0.000 1.181 29 A CA 1.373 53.480 52.037 0.116 0.000 0.620 29 A CB -0.976 18.079 19.000 0.092 0.000 0.819 29 A HN 0.716 nan 8.150 nan 0.000 0.442 30 W N -0.059 121.200 121.300 -0.067 0.000 2.355 30 W HA -0.260 4.400 4.660 -0.000 0.000 0.309 30 W C 1.839 178.289 176.519 -0.115 0.000 1.206 30 W CA 1.876 59.088 57.345 -0.222 0.000 1.284 30 W CB -0.720 28.433 29.460 -0.511 0.000 1.145 30 W HN 0.388 nan 8.180 nan 0.000 0.502 31 F N 2.206 122.099 119.950 -0.095 0.000 2.091 31 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 31 F C 2.695 178.352 175.800 -0.238 0.000 1.103 31 F CA 3.067 60.965 58.000 -0.171 0.000 1.228 31 F CB -0.774 38.241 39.000 0.025 0.000 0.984 31 F HN -0.208 nan 8.300 nan 0.000 0.477 32 K N 0.210 120.613 120.400 0.006 0.000 1.991 32 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 32 K C 2.519 178.960 176.600 -0.266 0.000 1.049 32 K CA 1.735 57.963 56.287 -0.098 0.000 0.932 32 K CB -0.423 32.091 32.500 0.023 0.000 0.717 32 K HN 0.179 nan 8.250 nan 0.000 0.441 33 R N 0.552 120.901 120.500 -0.251 0.000 2.159 33 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 33 R C 0.891 176.937 176.300 -0.424 0.000 1.131 33 R CA 1.330 57.258 56.100 -0.286 0.000 0.982 33 R CB -0.103 30.051 30.300 -0.243 0.000 0.868 33 R HN 0.296 nan 8.270 nan 0.000 0.453 34 N N -0.274 118.056 118.700 -0.616 0.000 2.280 34 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 34 N C 0.741 175.852 175.510 -0.665 0.000 1.109 34 N CA 1.038 53.672 53.050 -0.694 0.000 0.855 34 N CB 0.982 38.890 38.487 -0.965 0.000 0.974 34 N HN 0.397 nan 8.380 nan 0.000 0.482 35 T N -2.791 111.391 114.554 -0.621 0.000 2.955 35 T HA 0.183 4.533 4.350 -0.000 0.000 0.251 35 T C 0.705 175.190 174.700 -0.358 0.000 1.002 35 T CA -0.330 61.432 62.100 -0.562 0.000 0.970 35 T CB 0.144 68.547 68.868 -0.775 0.000 1.091 35 T HN -0.134 nan 8.240 nan 0.000 0.495 36 L N 3.746 124.788 121.223 -0.301 0.000 2.667 36 L HA 0.108 4.448 4.340 -0.000 0.000 0.278 36 L C -0.152 176.618 176.870 -0.165 0.000 1.217 36 L CA 1.345 56.068 54.840 -0.195 0.000 0.935 36 L CB -0.650 41.308 42.059 -0.168 0.000 1.193 36 L HN 0.349 nan 8.230 nan 0.000 0.493 37 D N 2.335 122.658 120.400 -0.129 0.000 2.947 37 D HA -0.184 4.456 4.640 -0.000 0.000 0.224 37 D C -0.243 175.987 176.300 -0.117 0.000 1.132 37 D CA 0.852 54.788 54.000 -0.107 0.000 0.801 37 D CB -0.772 39.972 40.800 -0.093 0.000 1.097 37 D HN 0.612 nan 8.370 nan 0.000 0.431 38 K N -0.569 119.748 120.400 -0.139 0.000 2.512 38 K HA 0.549 4.869 4.320 -0.000 0.000 0.263 38 K C -2.803 173.716 176.600 -0.135 0.000 0.966 38 K CA -1.713 54.490 56.287 -0.140 0.000 0.851 38 K CB 2.744 35.134 32.500 -0.184 0.000 1.395 38 K HN -0.254 nan 8.250 nan 0.000 0.440 39 P HA 0.102 nan 4.420 nan 0.000 0.275 39 P C -1.114 176.101 177.300 -0.141 0.000 1.228 39 P CA -0.587 62.444 63.100 -0.114 0.000 0.786 39 P CB 0.778 32.423 31.700 -0.091 0.000 0.927 40 V N 0.776 120.607 119.914 -0.139 0.000 2.638 40 V HA 0.610 4.729 4.120 -0.000 0.000 0.306 40 V C -0.759 175.239 176.094 -0.161 0.000 1.052 40 V CA -0.784 61.425 62.300 -0.151 0.000 0.885 40 V CB 1.608 33.357 31.823 -0.123 0.000 0.999 40 V HN 0.280 nan 8.190 nan 0.000 0.424 41 I N 6.760 127.205 120.570 -0.208 0.000 2.377 41 I HA 0.733 4.903 4.170 -0.000 0.000 0.293 41 I C 0.046 176.024 176.117 -0.233 0.000 0.987 41 I CA -0.545 60.610 61.300 -0.240 0.000 1.185 41 I CB 1.799 39.587 38.000 -0.353 0.000 1.341 41 I HN 0.938 nan 8.210 nan 0.000 0.455 42 M N 3.901 123.400 119.600 -0.168 0.000 2.578 42 M HA 0.720 5.200 4.480 -0.000 0.000 0.276 42 M C -0.825 175.440 176.300 -0.058 0.000 1.245 42 M CA -0.649 54.580 55.300 -0.119 0.000 0.871 42 M CB 2.020 34.598 32.600 -0.036 0.000 1.722 42 M HN 0.495 nan 8.290 nan 0.000 0.473 43 G N 0.749 109.546 108.800 -0.006 0.000 2.547 43 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 43 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 43 G C 0.175 175.167 174.900 0.153 0.000 1.211 43 G CA -0.606 44.541 45.100 0.080 0.000 0.950 43 G HN 1.027 nan 8.290 nan 0.000 0.504 44 R N -1.137 119.482 120.500 0.198 0.000 2.112 44 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 44 R C 2.221 178.626 176.300 0.175 0.000 1.137 44 R CA 2.183 58.407 56.100 0.207 0.000 0.944 44 R CB -0.428 29.939 30.300 0.112 0.000 0.857 44 R HN 0.782 nan 8.270 nan 0.000 0.435 45 H N -1.184 117.970 119.070 0.140 0.000 2.353 45 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 45 H C 2.065 177.438 175.328 0.074 0.000 1.090 45 H CA 1.781 57.886 56.048 0.095 0.000 1.327 45 H CB -0.236 29.561 29.762 0.059 0.000 1.383 45 H HN 0.319 nan 8.280 nan 0.000 0.508 46 T N 1.560 116.245 114.554 0.218 0.000 2.684 46 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 46 T C 1.730 176.498 174.700 0.113 0.000 1.036 46 T CA 1.291 63.463 62.100 0.120 0.000 1.148 46 T CB -0.552 68.362 68.868 0.076 0.000 0.863 46 T HN 0.593 nan 8.240 nan 0.000 0.436 47 W N 2.282 123.566 121.300 -0.026 0.000 2.342 47 W HA -0.169 4.491 4.660 -0.000 0.000 0.297 47 W C 1.751 178.256 176.519 -0.024 0.000 1.213 47 W CA 1.341 58.652 57.345 -0.055 0.000 1.251 47 W CB -0.137 29.263 29.460 -0.100 0.000 1.136 47 W HN 0.436 nan 8.180 nan 0.000 0.526 48 E N 0.634 120.748 120.200 -0.144 0.000 2.007 48 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 48 E C 2.307 178.738 176.600 -0.282 0.000 0.999 48 E CA 2.071 58.300 56.400 -0.285 0.000 0.811 48 E CB -0.719 28.931 29.700 -0.084 0.000 0.762 48 E HN 0.126 nan 8.360 nan 0.000 0.450 49 S N 1.543 117.159 115.700 -0.140 0.000 2.389 49 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 49 S C 2.127 176.620 174.600 -0.178 0.000 1.052 49 S CA 1.372 59.498 58.200 -0.123 0.000 1.053 49 S CB -0.499 62.660 63.200 -0.068 0.000 0.886 49 S HN 0.213 nan 8.310 nan 0.000 0.456 50 I N 1.245 121.685 120.570 -0.218 0.000 2.252 50 I HA -0.048 4.122 4.170 -0.000 0.000 0.245 50 I C 2.259 178.178 176.117 -0.330 0.000 1.102 50 I CA 0.914 62.074 61.300 -0.233 0.000 1.385 50 I CB -1.076 36.827 38.000 -0.161 0.000 1.064 50 I HN 0.520 nan 8.210 nan 0.000 0.414 51 G N 2.035 110.499 108.800 -0.560 0.000 2.175 51 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.265 51 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.265 51 G C 0.326 174.910 174.900 -0.526 0.000 0.979 51 G CA 0.725 45.479 45.100 -0.577 0.000 0.663 51 G HN 0.653 nan 8.290 nan 0.000 0.533 52 R N -1.672 118.493 120.500 -0.558 0.000 2.664 52 R HA 0.596 4.936 4.340 -0.000 0.000 0.260 52 R C -3.347 172.926 176.300 -0.045 0.000 1.062 52 R CA -1.741 54.223 56.100 -0.227 0.000 0.902 52 R CB 0.685 30.927 30.300 -0.098 0.000 1.258 52 R HN 0.064 nan 8.270 nan 0.000 0.465 53 P HA 0.139 nan 4.420 nan 0.000 0.275 53 P C -0.522 176.862 177.300 0.141 0.000 1.228 53 P CA -0.429 62.873 63.100 0.337 0.000 0.786 53 P CB 0.706 32.544 31.700 0.230 0.000 0.927 54 L N 4.513 125.807 121.223 0.119 0.000 2.369 54 L HA 0.241 4.580 4.340 -0.000 0.000 0.279 54 L C -1.599 175.292 176.870 0.036 0.000 1.108 54 L CA -1.868 53.015 54.840 0.071 0.000 0.852 54 L CB -0.230 41.884 42.059 0.092 0.000 1.169 54 L HN 0.244 nan 8.230 nan 0.000 0.452 55 P HA -0.030 nan 4.420 nan 0.000 0.269 55 P C 0.905 178.198 177.300 -0.011 0.000 1.211 55 P CA 0.578 63.683 63.100 0.007 0.000 0.781 55 P CB 0.772 32.475 31.700 0.005 0.000 0.877 56 G N 1.072 109.858 108.800 -0.022 0.000 2.189 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 56 G C 0.158 175.023 174.900 -0.058 0.000 0.975 56 G CA 0.278 45.353 45.100 -0.041 0.000 0.644 56 G HN 0.683 nan 8.290 nan 0.000 0.537 57 R N -0.715 119.754 120.500 -0.051 0.000 2.725 57 R HA 0.554 4.894 4.340 -0.000 0.000 0.277 57 R C -0.269 175.992 176.300 -0.064 0.000 0.987 57 R CA -0.940 55.118 56.100 -0.070 0.000 0.901 57 R CB 1.451 31.700 30.300 -0.085 0.000 1.207 57 R HN 0.086 nan 8.270 nan 0.000 0.463 58 K N 2.162 122.515 120.400 -0.079 0.000 2.278 58 K HA 0.110 4.430 4.320 -0.000 0.000 0.289 58 K C -0.676 175.861 176.600 -0.105 0.000 1.080 58 K CA -0.042 56.195 56.287 -0.083 0.000 0.934 58 K CB 0.214 32.667 32.500 -0.078 0.000 1.093 58 K HN 0.476 nan 8.250 nan 0.000 0.459 59 N N 5.694 124.325 118.700 -0.116 0.000 2.405 59 N HA 0.097 4.837 4.740 -0.000 0.000 0.260 59 N C -0.549 174.805 175.510 -0.260 0.000 1.152 59 N CA 0.234 53.188 53.050 -0.160 0.000 0.948 59 N CB 0.675 39.076 38.487 -0.145 0.000 1.111 59 N HN 0.430 nan 8.380 nan 0.000 0.485 60 I N 3.618 124.039 120.570 -0.248 0.000 2.406 60 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 60 I C -0.468 175.452 176.117 -0.329 0.000 0.999 60 I CA -0.933 60.199 61.300 -0.279 0.000 1.124 60 I CB 1.470 39.367 38.000 -0.171 0.000 1.289 60 I HN 0.166 nan 8.210 nan 0.000 0.441 61 I N 7.098 127.374 120.570 -0.489 0.000 2.321 61 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 61 I C -0.379 175.630 176.117 -0.180 0.000 0.998 61 I CA -0.505 60.506 61.300 -0.481 0.000 1.227 61 I CB 1.284 38.675 38.000 -1.015 0.000 1.368 61 I HN 0.313 nan 8.210 nan 0.000 0.466 62 L N 6.896 128.079 121.223 -0.066 0.000 2.264 62 L HA 0.680 5.019 4.340 -0.000 0.000 0.287 62 L C -0.141 176.790 176.870 0.101 0.000 1.039 62 L CA 0.476 55.345 54.840 0.048 0.000 0.829 62 L CB 0.231 42.347 42.059 0.096 0.000 1.211 62 L HN 0.664 nan 8.230 nan 0.000 0.427 63 S N 2.093 117.881 115.700 0.146 0.000 2.685 63 S HA 0.663 5.133 4.470 -0.000 0.000 0.282 63 S C 0.494 175.166 174.600 0.120 0.000 1.159 63 S CA -0.038 58.260 58.200 0.162 0.000 0.833 63 S CB 1.804 65.146 63.200 0.238 0.000 1.151 63 S HN 0.579 nan 8.310 nan 0.000 0.485 64 S N 0.510 116.265 115.700 0.091 0.000 2.514 64 S HA 0.218 4.688 4.470 -0.000 0.000 0.223 64 S C 0.109 174.725 174.600 0.027 0.000 1.046 64 S CA -0.016 58.216 58.200 0.054 0.000 0.914 64 S CB -0.017 63.213 63.200 0.050 0.000 0.807 64 S HN 0.620 nan 8.310 nan 0.000 0.497 65 Q N 2.187 122.006 119.800 0.031 0.000 2.417 65 Q HA 0.324 4.664 4.340 -0.000 0.000 0.241 65 Q C -2.473 173.460 176.000 -0.111 0.000 1.008 65 Q CA -1.361 54.424 55.803 -0.029 0.000 0.901 65 Q CB -0.194 28.537 28.738 -0.012 0.000 1.259 65 Q HN 0.173 nan 8.270 nan 0.000 0.489 66 P HA 0.354 nan 4.420 nan 0.000 0.281 66 P C -0.816 176.108 177.300 -0.627 0.000 1.249 66 P CA -0.548 62.364 63.100 -0.312 0.000 0.810 66 P CB 1.154 32.716 31.700 -0.230 0.000 1.008 67 G N -0.437 107.682 108.800 -1.135 0.000 2.513 67 G HA2 0.410 4.369 3.960 -0.000 0.000 0.317 67 G HA3 0.410 4.369 3.960 -0.000 0.000 0.317 67 G C 0.883 175.125 174.900 -1.097 0.000 1.277 67 G CA -0.199 43.810 45.100 -1.818 0.000 0.955 67 G HN 0.524 nan 8.290 nan 0.000 0.484 68 T N 0.108 114.349 114.554 -0.521 0.000 2.614 68 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 68 T C 0.919 175.614 174.700 -0.008 0.000 1.055 68 T CA 1.396 63.381 62.100 -0.192 0.000 1.162 68 T CB -0.534 68.285 68.868 -0.082 0.000 0.863 68 T HN 0.398 nan 8.240 nan 0.000 0.414 69 D N 2.077 122.626 120.400 0.248 0.000 2.581 69 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 69 D C 0.203 176.720 176.300 0.361 0.000 1.145 69 D CA 0.437 54.648 54.000 0.350 0.000 0.866 69 D CB 0.331 41.415 40.800 0.473 0.000 1.151 69 D HN 0.444 nan 8.370 nan 0.000 0.500 70 D N 3.270 123.791 120.400 0.202 0.000 2.339 70 D HA 0.019 4.659 4.640 -0.000 0.000 0.217 70 D C 1.288 177.653 176.300 0.108 0.000 1.050 70 D CA 0.026 54.119 54.000 0.154 0.000 0.856 70 D CB 0.479 41.328 40.800 0.082 0.000 0.922 70 D HN 0.382 nan 8.370 nan 0.000 0.518 71 R N 0.239 120.802 120.500 0.106 0.000 2.299 71 R HA 0.044 4.384 4.340 -0.000 0.000 0.197 71 R C 1.071 177.350 176.300 -0.034 0.000 0.971 71 R CA 0.229 56.360 56.100 0.052 0.000 1.030 71 R CB 0.609 30.965 30.300 0.093 0.000 0.932 71 R HN 0.062 nan 8.270 nan 0.000 0.477 72 V N -3.798 116.049 119.914 -0.110 0.000 3.164 72 V HA 0.543 4.663 4.120 -0.000 0.000 0.313 72 V C -0.333 175.592 176.094 -0.281 0.000 1.188 72 V CA -0.896 61.206 62.300 -0.330 0.000 1.058 72 V CB 2.180 33.528 31.823 -0.793 0.000 1.110 72 V HN -0.234 nan 8.190 nan 0.000 0.453 73 T N 1.690 116.010 114.554 -0.390 0.000 2.771 73 T HA 0.576 4.926 4.350 -0.000 0.000 0.281 73 T C -1.191 173.289 174.700 -0.367 0.000 0.982 73 T CA 0.202 62.175 62.100 -0.212 0.000 0.978 73 T CB 0.626 69.408 68.868 -0.144 0.000 0.930 73 T HN 0.664 nan 8.240 nan 0.000 0.447 74 W N 2.950 124.164 121.300 -0.143 0.000 2.516 74 W HA 0.683 5.343 4.660 -0.000 0.000 0.343 74 W C -0.079 176.390 176.519 -0.083 0.000 1.094 74 W CA -0.708 56.554 57.345 -0.137 0.000 1.250 74 W CB 0.892 30.271 29.460 -0.136 0.000 1.308 74 W HN 0.528 nan 8.180 nan 0.000 0.588 75 V N -0.472 119.539 119.914 0.163 0.000 3.159 75 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 75 V C -0.112 176.046 176.094 0.106 0.000 1.190 75 V CA -1.275 61.085 62.300 0.101 0.000 1.037 75 V CB 2.586 34.442 31.823 0.054 0.000 1.060 75 V HN 0.629 nan 8.190 nan 0.000 0.437 76 K N 0.904 121.348 120.400 0.075 0.000 2.402 76 K HA 0.368 4.688 4.320 -0.000 0.000 0.203 76 K C 0.486 177.114 176.600 0.047 0.000 1.077 76 K CA 0.915 57.239 56.287 0.062 0.000 1.051 76 K CB 1.094 33.620 32.500 0.043 0.000 0.907 76 K HN 1.005 nan 8.250 nan 0.000 0.554 77 S N -1.367 114.359 115.700 0.043 0.000 2.588 77 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 77 S C 1.098 175.711 174.600 0.022 0.000 1.130 77 S CA -0.778 57.435 58.200 0.022 0.000 0.855 77 S CB 1.845 65.050 63.200 0.009 0.000 1.116 77 S HN -0.217 nan 8.310 nan 0.000 0.472 78 V N 1.718 121.610 119.914 -0.035 0.000 2.392 78 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 78 V C 2.095 178.174 176.094 -0.026 0.000 1.059 78 V CA 2.333 64.576 62.300 -0.096 0.000 1.051 78 V CB -0.828 30.783 31.823 -0.354 0.000 0.658 78 V HN 0.900 nan 8.190 nan 0.000 0.455 79 D N -0.194 120.188 120.400 -0.029 0.000 2.117 79 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 79 D C 2.149 178.461 176.300 0.021 0.000 0.987 79 D CA 1.339 55.337 54.000 -0.004 0.000 0.829 79 D CB -0.089 40.704 40.800 -0.010 0.000 0.961 79 D HN 0.595 nan 8.370 nan 0.000 0.460 80 E N 1.210 121.425 120.200 0.025 0.000 2.051 80 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 80 E C 2.260 178.885 176.600 0.043 0.000 0.991 80 E CA 0.849 57.267 56.400 0.030 0.000 0.799 80 E CB -0.109 29.610 29.700 0.032 0.000 0.748 80 E HN 0.152 nan 8.360 nan 0.000 0.449 81 A N 1.879 124.740 122.820 0.069 0.000 1.881 81 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 81 A C 2.266 179.901 177.584 0.085 0.000 1.215 81 A CA 1.792 53.886 52.037 0.094 0.000 0.648 81 A CB -0.968 18.160 19.000 0.213 0.000 0.832 81 A HN 0.179 nan 8.150 nan 0.000 0.455 82 I N -0.412 120.228 120.570 0.116 0.000 2.163 82 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 82 I C 3.011 179.156 176.117 0.046 0.000 1.085 82 I CA 1.096 62.453 61.300 0.095 0.000 1.347 82 I CB -0.562 37.502 38.000 0.107 0.000 1.044 82 I HN 0.398 nan 8.210 nan 0.000 0.408 83 A N 1.086 123.927 122.820 0.035 0.000 1.873 83 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 83 A C 2.505 180.096 177.584 0.011 0.000 1.193 83 A CA 2.285 54.334 52.037 0.020 0.000 0.629 83 A CB -1.055 17.956 19.000 0.017 0.000 0.826 83 A HN 0.464 nan 8.150 nan 0.000 0.447 84 A N -1.406 121.419 122.820 0.009 0.000 2.178 84 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 84 A C 1.972 179.546 177.584 -0.016 0.000 1.157 84 A CA 1.507 53.540 52.037 -0.007 0.000 0.689 84 A CB -1.145 17.845 19.000 -0.015 0.000 0.787 84 A HN 0.680 nan 8.150 nan 0.000 0.465 85 C N -1.438 117.857 119.300 -0.008 0.000 2.562 85 C HA 0.448 4.908 4.460 -0.000 0.000 0.266 85 C C 1.878 176.857 174.990 -0.018 0.000 1.382 85 C CA -0.217 58.789 59.018 -0.020 0.000 1.742 85 C CB -1.770 25.959 27.740 -0.020 0.000 1.812 85 C HN 1.047 nan 8.230 nan 0.000 0.559 86 G N 0.918 109.713 108.800 -0.009 0.000 2.601 86 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 86 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 86 G C -0.640 174.256 174.900 -0.006 0.000 1.294 86 G CA -0.021 45.074 45.100 -0.008 0.000 0.912 86 G HN 0.409 nan 8.290 nan 0.000 0.574 87 D N 1.518 121.913 120.400 -0.008 0.000 2.517 87 D HA 0.409 5.049 4.640 -0.000 0.000 0.220 87 D C 0.705 176.998 176.300 -0.012 0.000 1.158 87 D CA 0.736 54.731 54.000 -0.007 0.000 0.992 87 D CB 0.367 41.163 40.800 -0.007 0.000 1.058 87 D HN 0.783 nan 8.370 nan 0.000 0.516 88 V N 0.756 120.663 119.914 -0.011 0.000 2.960 88 V HA 0.527 4.647 4.120 -0.000 0.000 0.315 88 V C -1.844 174.243 176.094 -0.011 0.000 1.087 88 V CA -1.425 60.865 62.300 -0.018 0.000 0.982 88 V CB 1.446 33.252 31.823 -0.028 0.000 1.039 88 V HN 0.023 nan 8.190 nan 0.000 0.437 89 P HA 0.196 nan 4.420 nan 0.000 0.217 89 P C 0.045 177.342 177.300 -0.004 0.000 1.154 89 P CA 0.773 63.868 63.100 -0.009 0.000 0.841 89 P CB 0.457 32.148 31.700 -0.015 0.000 0.790 90 E N -0.307 119.881 120.200 -0.020 0.000 2.290 90 E HA 0.424 4.774 4.350 -0.000 0.000 0.274 90 E C -1.204 175.367 176.600 -0.047 0.000 0.889 90 E CA -0.592 55.797 56.400 -0.018 0.000 0.760 90 E CB 1.581 31.271 29.700 -0.017 0.000 1.206 90 E HN -0.105 nan 8.360 nan 0.000 0.419 91 I N 4.366 124.917 120.570 -0.032 0.000 2.377 91 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 91 I C -0.192 175.869 176.117 -0.092 0.000 0.987 91 I CA -0.815 60.449 61.300 -0.060 0.000 1.185 91 I CB 1.318 39.307 38.000 -0.018 0.000 1.341 91 I HN 0.422 nan 8.210 nan 0.000 0.455 92 M N 6.718 126.224 119.600 -0.156 0.000 2.101 92 M HA 0.348 4.828 4.480 -0.000 0.000 0.340 92 M C -0.667 175.510 176.300 -0.206 0.000 1.057 92 M CA -0.698 54.484 55.300 -0.197 0.000 0.984 92 M CB 1.465 33.892 32.600 -0.289 0.000 1.560 92 M HN 0.167 nan 8.290 nan 0.000 0.435 93 V N 5.853 125.655 119.914 -0.186 0.000 2.406 93 V HA 0.273 4.393 4.120 -0.000 0.000 0.272 93 V C 1.181 177.237 176.094 -0.062 0.000 1.043 93 V CA -0.257 61.880 62.300 -0.271 0.000 0.915 93 V CB 0.952 32.504 31.823 -0.452 0.000 0.988 93 V HN 0.863 nan 8.190 nan 0.000 0.466 94 I N 2.360 122.862 120.570 -0.113 0.000 3.914 94 I HA 0.675 4.845 4.170 -0.000 0.000 0.333 94 I C 0.791 176.799 176.117 -0.180 0.000 1.449 94 I CA 0.183 61.520 61.300 0.062 0.000 1.135 94 I CB -0.229 37.902 38.000 0.218 0.000 1.073 94 I HN 0.758 nan 8.210 nan 0.000 0.401 95 G N 1.053 109.345 108.800 -0.847 0.000 2.681 95 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 95 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 95 G C 0.162 174.835 174.900 -0.377 0.000 1.353 95 G CA -0.471 43.949 45.100 -1.133 0.000 0.872 95 G HN 0.705 nan 8.290 nan 0.000 0.557 96 G N -0.948 107.731 108.800 -0.203 0.000 2.679 96 G HA2 0.560 4.520 3.960 -0.000 0.000 0.202 96 G HA3 0.560 4.520 3.960 -0.000 0.000 0.202 96 G C 1.785 176.620 174.900 -0.109 0.000 1.566 96 G CA 1.340 46.355 45.100 -0.142 0.000 1.074 96 G HN 2.027 nan 8.290 nan 0.000 0.564 97 G N 0.346 109.231 108.800 0.143 0.000 2.812 97 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 97 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 97 G C 1.795 176.770 174.900 0.126 0.000 1.287 97 G CA 1.379 46.597 45.100 0.197 0.000 0.796 97 G HN 0.498 nan 8.290 nan 0.000 0.649 98 R N 0.121 120.662 120.500 0.069 0.000 2.170 98 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 98 R C 2.594 178.945 176.300 0.085 0.000 1.145 98 R CA 1.244 57.384 56.100 0.067 0.000 0.984 98 R CB -1.095 29.235 30.300 0.051 0.000 0.869 98 R HN 0.397 nan 8.270 nan 0.000 0.455 99 V N 0.277 120.214 119.914 0.038 0.000 2.358 99 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 99 V C 1.975 178.185 176.094 0.193 0.000 1.047 99 V CA 1.470 63.819 62.300 0.082 0.000 1.035 99 V CB -0.666 31.090 31.823 -0.111 0.000 0.658 99 V HN 0.114 nan 8.190 nan 0.000 0.452 100 Y N 1.060 121.408 120.300 0.080 0.000 2.181 100 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 100 Y C 2.555 178.443 175.900 -0.020 0.000 1.146 100 Y CA 1.264 59.341 58.100 -0.039 0.000 1.164 100 Y CB -0.678 37.625 38.460 -0.262 0.000 0.982 100 Y HN 0.366 nan 8.280 nan 0.000 0.515 101 E N -0.173 120.118 120.200 0.153 0.000 2.049 101 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 101 E C 2.134 178.790 176.600 0.093 0.000 1.007 101 E CA 1.742 58.194 56.400 0.087 0.000 0.809 101 E CB -0.298 29.442 29.700 0.068 0.000 0.749 101 E HN 0.594 nan 8.360 nan 0.000 0.450 102 Q N -0.490 119.365 119.800 0.091 0.000 2.124 102 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 102 Q C 1.865 177.770 176.000 -0.159 0.000 0.977 102 Q CA 1.287 57.057 55.803 -0.054 0.000 0.850 102 Q CB -0.089 28.568 28.738 -0.135 0.000 0.901 102 Q HN 0.284 nan 8.270 nan 0.000 0.429 103 F N -0.338 119.643 119.950 0.053 0.000 2.698 103 F HA 0.005 4.532 4.527 -0.000 0.000 0.295 103 F C 1.846 177.711 175.800 0.108 0.000 1.124 103 F CA -0.097 57.947 58.000 0.074 0.000 1.426 103 F CB -0.066 38.981 39.000 0.077 0.000 1.120 103 F HN 0.023 nan 8.300 nan 0.000 0.583 104 L N 2.127 123.516 121.223 0.276 0.000 2.021 104 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 104 L C -0.733 176.294 176.870 0.261 0.000 1.074 104 L CA 2.253 57.237 54.840 0.241 0.000 0.760 104 L CB -1.656 40.496 42.059 0.156 0.000 0.889 104 L HN -0.084 nan 8.230 nan 0.000 0.433 105 P HA -0.116 nan 4.420 nan 0.000 0.234 105 P C 0.754 178.132 177.300 0.130 0.000 1.167 105 P CA 1.405 64.594 63.100 0.148 0.000 0.763 105 P CB -0.056 31.695 31.700 0.086 0.000 0.835 106 K N -1.160 119.333 120.400 0.154 0.000 2.360 106 K HA 0.296 4.616 4.320 -0.000 0.000 0.196 106 K C 0.879 177.594 176.600 0.192 0.000 1.049 106 K CA -0.175 56.195 56.287 0.138 0.000 1.049 106 K CB 0.377 32.945 32.500 0.113 0.000 0.881 106 K HN -0.023 nan 8.250 nan 0.000 0.542 107 A N 1.593 124.577 122.820 0.272 0.000 2.488 107 A HA 0.020 4.340 4.320 -0.000 0.000 0.249 107 A C 0.636 178.464 177.584 0.405 0.000 1.083 107 A CA 0.118 52.360 52.037 0.342 0.000 0.768 107 A CB 0.369 19.599 19.000 0.384 0.000 1.017 107 A HN 0.102 nan 8.150 nan 0.000 0.496 108 Q N 0.353 120.366 119.800 0.355 0.000 2.280 108 Q HA 0.190 4.530 4.340 -0.000 0.000 0.228 108 Q C 0.139 176.415 176.000 0.461 0.000 0.857 108 Q CA 0.673 56.659 55.803 0.304 0.000 0.939 108 Q CB 0.655 29.497 28.738 0.174 0.000 1.114 108 Q HN 0.822 nan 8.270 nan 0.000 0.514 109 K N 0.149 120.809 120.400 0.433 0.000 2.527 109 K HA 0.578 4.898 4.320 -0.000 0.000 0.260 109 K C -1.725 174.997 176.600 0.203 0.000 0.937 109 K CA -0.421 56.062 56.287 0.327 0.000 0.826 109 K CB 1.509 34.137 32.500 0.214 0.000 1.359 109 K HN -0.080 nan 8.250 nan 0.000 0.434 110 L N 3.521 124.747 121.223 0.004 0.000 2.410 110 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 110 L C -1.457 175.423 176.870 0.016 0.000 0.983 110 L CA -1.051 53.770 54.840 -0.032 0.000 0.822 110 L CB 1.661 43.463 42.059 -0.428 0.000 1.285 110 L HN 0.611 nan 8.230 nan 0.000 0.409 111 Y N 3.788 124.096 120.300 0.014 0.000 2.402 111 Y HA 0.584 5.134 4.550 -0.000 0.000 0.332 111 Y C -0.219 175.749 175.900 0.114 0.000 0.960 111 Y CA -0.662 57.536 58.100 0.163 0.000 1.228 111 Y CB 1.108 39.682 38.460 0.189 0.000 1.120 111 Y HN 0.303 nan 8.280 nan 0.000 0.491 112 L N 3.119 124.420 121.223 0.129 0.000 2.346 112 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 112 L C -0.211 176.519 176.870 -0.234 0.000 1.006 112 L CA -0.761 53.969 54.840 -0.183 0.000 0.817 112 L CB 2.175 43.922 42.059 -0.519 0.000 1.272 112 L HN 0.435 nan 8.230 nan 0.000 0.421 113 T N 1.140 115.538 114.554 -0.260 0.000 2.756 113 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 113 T C -0.434 174.026 174.700 -0.401 0.000 0.985 113 T CA -0.500 61.454 62.100 -0.243 0.000 0.955 113 T CB 0.150 68.972 68.868 -0.076 0.000 0.930 113 T HN 0.322 nan 8.240 nan 0.000 0.451 114 H N 3.877 122.846 119.070 -0.169 0.000 2.597 114 H HA 0.386 4.941 4.556 -0.000 0.000 0.303 114 H C -0.051 175.158 175.328 -0.199 0.000 1.057 114 H CA -0.383 55.566 56.048 -0.166 0.000 1.261 114 H CB 0.819 30.513 29.762 -0.114 0.000 1.397 114 H HN 0.487 nan 8.280 nan 0.000 0.461 115 I N 2.557 123.026 120.570 -0.169 0.000 2.359 115 I HA 0.030 4.200 4.170 -0.000 0.000 0.294 115 I C 0.639 176.658 176.117 -0.163 0.000 0.987 115 I CA -0.549 60.585 61.300 -0.277 0.000 1.225 115 I CB 1.439 39.014 38.000 -0.709 0.000 1.366 115 I HN 0.402 nan 8.210 nan 0.000 0.466 116 D N 6.642 126.998 120.400 -0.074 0.000 2.885 116 D HA 0.296 4.936 4.640 -0.000 0.000 0.234 116 D C -0.080 176.283 176.300 0.106 0.000 1.129 116 D CA 0.271 54.290 54.000 0.031 0.000 0.991 116 D CB 0.362 41.208 40.800 0.077 0.000 1.137 116 D HN 0.573 nan 8.370 nan 0.000 0.459 117 A N 0.898 123.723 122.820 0.008 0.000 2.414 117 A HA 0.512 4.832 4.320 -0.000 0.000 0.306 117 A C -0.324 177.319 177.584 0.099 0.000 1.054 117 A CA -0.696 51.398 52.037 0.094 0.000 0.724 117 A CB 2.046 20.980 19.000 -0.110 0.000 1.267 117 A HN 0.113 nan 8.150 nan 0.000 0.418 118 E N 0.650 120.935 120.200 0.142 0.000 2.129 118 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 118 E C -0.754 175.921 176.600 0.125 0.000 0.900 118 E CA -0.437 56.031 56.400 0.112 0.000 0.755 118 E CB 1.628 31.384 29.700 0.093 0.000 1.117 118 E HN 0.755 nan 8.360 nan 0.000 0.410 119 V N 0.360 120.344 119.914 0.117 0.000 3.130 119 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 119 V C -0.484 175.651 176.094 0.069 0.000 1.158 119 V CA -1.067 61.291 62.300 0.097 0.000 1.029 119 V CB 1.957 33.845 31.823 0.108 0.000 1.057 119 V HN 0.665 nan 8.190 nan 0.000 0.436 120 E N 1.206 121.436 120.200 0.050 0.000 1.998 120 E HA 0.538 4.888 4.350 -0.000 0.000 0.257 120 E C 0.262 176.883 176.600 0.035 0.000 1.038 120 E CA -0.061 56.369 56.400 0.050 0.000 0.869 120 E CB 0.250 29.977 29.700 0.045 0.000 1.135 120 E HN 1.127 nan 8.360 nan 0.000 0.430 121 G N 2.325 111.140 108.800 0.024 0.000 2.502 121 G HA2 0.074 4.034 3.960 -0.000 0.000 0.305 121 G HA3 0.074 4.034 3.960 -0.000 0.000 0.305 121 G C 0.244 175.170 174.900 0.043 0.000 1.190 121 G CA -0.393 44.701 45.100 -0.010 0.000 0.933 121 G HN 0.549 nan 8.290 nan 0.000 0.503 122 D N -1.089 119.333 120.400 0.036 0.000 2.380 122 D HA 0.035 4.675 4.640 -0.000 0.000 0.212 122 D C 1.301 177.683 176.300 0.137 0.000 1.021 122 D CA 0.812 54.864 54.000 0.086 0.000 0.884 122 D CB 0.501 41.330 40.800 0.047 0.000 1.001 122 D HN 0.483 nan 8.370 nan 0.000 0.506 123 T N -1.076 113.519 114.554 0.068 0.000 2.823 123 T HA 0.417 4.767 4.350 -0.000 0.000 0.279 123 T C -0.571 174.122 174.700 -0.011 0.000 0.998 123 T CA -0.640 61.527 62.100 0.111 0.000 0.994 123 T CB 2.295 71.225 68.868 0.102 0.000 0.960 123 T HN -0.030 nan 8.240 nan 0.000 0.448 124 H N 1.843 120.993 119.070 0.132 0.000 2.679 124 H HA 0.321 4.876 4.556 -0.000 0.000 0.360 124 H C -1.154 174.298 175.328 0.207 0.000 1.105 124 H CA -0.680 55.468 56.048 0.167 0.000 1.196 124 H CB 1.807 31.648 29.762 0.130 0.000 1.636 124 H HN 0.685 nan 8.280 nan 0.000 0.531 125 F N 5.612 125.655 119.950 0.155 0.000 2.495 125 F HA 0.132 4.659 4.527 -0.000 0.000 0.365 125 F C -1.776 174.118 175.800 0.157 0.000 1.090 125 F CA -1.600 56.452 58.000 0.087 0.000 1.235 125 F CB 0.668 39.658 39.000 -0.017 0.000 1.119 125 F HN 0.325 nan 8.300 nan 0.000 0.562 126 P HA -0.113 nan 4.420 nan 0.000 0.264 126 P C -0.637 176.842 177.300 0.299 0.000 1.179 126 P CA 0.115 63.252 63.100 0.063 0.000 0.763 126 P CB 0.515 32.166 31.700 -0.081 0.000 0.806 127 D N 1.579 122.109 120.400 0.216 0.000 2.399 127 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 127 D C -0.417 176.029 176.300 0.244 0.000 1.133 127 D CA 0.433 54.528 54.000 0.159 0.000 0.890 127 D CB 0.156 40.991 40.800 0.059 0.000 1.201 127 D HN 0.345 nan 8.370 nan 0.000 0.432 128 Y N -1.141 119.276 120.300 0.196 0.000 2.581 128 Y HA 0.464 5.014 4.550 -0.000 0.000 0.345 128 Y C -0.432 175.616 175.900 0.246 0.000 1.036 128 Y CA -1.282 56.965 58.100 0.245 0.000 1.042 128 Y CB 0.923 39.510 38.460 0.213 0.000 1.289 128 Y HN 0.173 nan 8.280 nan 0.000 0.471 129 E N 4.585 125.036 120.200 0.419 0.000 2.014 129 E HA 0.255 4.605 4.350 -0.000 0.000 0.275 129 E C -1.891 174.963 176.600 0.424 0.000 0.997 129 E CA -2.584 53.982 56.400 0.277 0.000 0.804 129 E CB 0.953 30.762 29.700 0.182 0.000 1.090 129 E HN 0.503 nan 8.360 nan 0.000 0.401 130 P HA -0.273 nan 4.420 nan 0.000 0.222 130 P C 0.499 177.979 177.300 0.300 0.000 1.159 130 P CA 1.423 64.720 63.100 0.329 0.000 0.920 130 P CB 0.220 32.004 31.700 0.139 0.000 0.793 131 D N -0.851 119.659 120.400 0.184 0.000 2.271 131 D HA -0.146 4.494 4.640 -0.000 0.000 0.207 131 D C 1.284 177.646 176.300 0.103 0.000 0.983 131 D CA 1.128 55.201 54.000 0.122 0.000 0.878 131 D CB -0.746 40.098 40.800 0.074 0.000 0.920 131 D HN 0.267 nan 8.370 nan 0.000 0.479 132 D N -1.313 119.169 120.400 0.136 0.000 2.333 132 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 132 D C 0.086 176.222 176.300 -0.273 0.000 0.984 132 D CA 0.283 54.233 54.000 -0.083 0.000 0.873 132 D CB 0.165 40.873 40.800 -0.153 0.000 0.935 132 D HN 0.260 nan 8.370 nan 0.000 0.521 133 W N 0.764 122.140 121.300 0.127 0.000 2.781 133 W HA 0.387 5.047 4.660 -0.000 0.000 0.345 133 W C -0.006 176.566 176.519 0.088 0.000 1.085 133 W CA -1.014 56.396 57.345 0.107 0.000 1.198 133 W CB 1.276 30.817 29.460 0.135 0.000 1.423 133 W HN -0.366 nan 8.180 nan 0.000 0.532 134 E N 1.302 121.697 120.200 0.325 0.000 2.165 134 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 134 E C -0.754 175.964 176.600 0.196 0.000 0.889 134 E CA -0.569 55.956 56.400 0.209 0.000 0.756 134 E CB 1.591 31.368 29.700 0.128 0.000 1.131 134 E HN 0.245 nan 8.360 nan 0.000 0.411 135 S N 3.535 119.333 115.700 0.164 0.000 2.481 135 S HA 0.074 4.544 4.470 -0.000 0.000 0.282 135 S C 0.692 175.372 174.600 0.133 0.000 1.243 135 S CA -0.246 58.039 58.200 0.142 0.000 1.078 135 S CB 0.289 63.557 63.200 0.114 0.000 0.916 135 S HN 0.524 nan 8.310 nan 0.000 0.495 136 V N 3.396 123.403 119.914 0.156 0.000 3.528 136 V HA 0.588 4.708 4.120 -0.000 0.000 0.294 136 V C -0.227 176.028 176.094 0.269 0.000 1.404 136 V CA -0.407 61.990 62.300 0.160 0.000 1.065 136 V CB -0.945 30.953 31.823 0.124 0.000 0.904 136 V HN 0.715 nan 8.190 nan 0.000 0.435 137 F N 1.109 121.097 119.950 0.063 0.000 2.654 137 F HA 0.725 5.252 4.527 -0.000 0.000 0.314 137 F C -0.991 174.871 175.800 0.103 0.000 1.116 137 F CA -0.079 57.973 58.000 0.088 0.000 1.017 137 F CB 1.625 40.688 39.000 0.106 0.000 1.285 137 F HN 0.120 nan 8.300 nan 0.000 0.448 138 S N 4.495 119.880 115.700 -0.525 0.000 2.548 138 S HA 0.626 5.096 4.470 -0.000 0.000 0.278 138 S C -1.840 172.411 174.600 -0.581 0.000 1.150 138 S CA -0.470 57.523 58.200 -0.344 0.000 0.907 138 S CB 1.786 64.905 63.200 -0.134 0.000 1.108 138 S HN 1.009 nan 8.310 nan 0.000 0.459 139 E N 3.368 123.364 120.200 -0.340 0.000 2.404 139 E HA 0.351 4.701 4.350 -0.000 0.000 0.298 139 E C -1.694 174.733 176.600 -0.289 0.000 0.908 139 E CA -0.633 55.584 56.400 -0.307 0.000 0.808 139 E CB 0.803 30.361 29.700 -0.238 0.000 1.380 139 E HN 0.598 nan 8.360 nan 0.000 0.392 140 F N 4.477 124.153 119.950 -0.456 0.000 2.418 140 F HA 0.380 4.907 4.527 -0.000 0.000 0.341 140 F C -0.428 174.914 175.800 -0.763 0.000 1.120 140 F CA 0.391 58.088 58.000 -0.505 0.000 1.232 140 F CB 0.610 39.394 39.000 -0.359 0.000 1.175 140 F HN 0.476 nan 8.300 nan 0.000 0.569 141 H N 4.087 122.239 119.070 -1.531 0.000 2.947 141 H HA 0.202 4.758 4.556 -0.000 0.000 0.354 141 H C -1.023 173.438 175.328 -1.446 0.000 1.085 141 H CA -0.924 54.382 56.048 -1.237 0.000 1.253 141 H CB 1.665 30.668 29.762 -1.266 0.000 1.757 141 H HN 0.571 nan 8.280 nan 0.000 0.523 142 D N 0.892 120.978 120.400 -0.524 0.000 2.383 142 D HA 0.337 4.977 4.640 -0.000 0.000 0.248 142 D C 0.490 176.686 176.300 -0.173 0.000 1.170 142 D CA -0.398 53.433 54.000 -0.282 0.000 0.977 142 D CB 1.568 42.353 40.800 -0.024 0.000 1.120 142 D HN 0.572 nan 8.370 nan 0.000 0.481 143 A N 0.833 123.611 122.820 -0.069 0.000 2.366 143 A HA 0.369 4.689 4.320 -0.000 0.000 0.249 143 A C 0.008 177.606 177.584 0.024 0.000 1.084 143 A CA -0.060 51.988 52.037 0.018 0.000 0.794 143 A CB 0.345 19.347 19.000 0.005 0.000 1.034 143 A HN 0.663 nan 8.150 nan 0.000 0.491 144 D N -1.263 119.167 120.400 0.050 0.000 3.009 144 D HA 0.488 5.128 4.640 -0.000 0.000 0.318 144 D C 0.596 176.921 176.300 0.042 0.000 1.273 144 D CA 0.115 54.140 54.000 0.043 0.000 1.001 144 D CB 0.404 41.236 40.800 0.054 0.000 1.411 144 D HN 0.498 nan 8.370 nan 0.000 0.577 145 A N -1.130 121.713 122.820 0.038 0.000 2.178 145 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 145 A C 1.538 179.145 177.584 0.038 0.000 1.157 145 A CA 1.454 53.511 52.037 0.033 0.000 0.689 145 A CB -0.583 18.434 19.000 0.030 0.000 0.787 145 A HN 0.459 nan 8.150 nan 0.000 0.465 146 Q N -1.208 118.620 119.800 0.047 0.000 2.245 146 Q HA 0.131 4.471 4.340 -0.000 0.000 0.250 146 Q C -0.651 175.381 176.000 0.053 0.000 0.830 146 Q CA -0.138 55.692 55.803 0.046 0.000 0.950 146 Q CB 0.532 29.294 28.738 0.040 0.000 1.124 146 Q HN 0.542 nan 8.270 nan 0.000 0.502 147 N N 1.191 119.934 118.700 0.071 0.000 2.511 147 N HA 0.054 4.794 4.740 -0.000 0.000 0.249 147 N C 0.513 176.097 175.510 0.124 0.000 0.971 147 N CA 0.097 53.199 53.050 0.087 0.000 0.938 147 N CB 1.837 40.398 38.487 0.123 0.000 1.131 147 N HN 0.072 nan 8.380 nan 0.000 0.505 148 S N 1.430 117.232 115.700 0.170 0.000 2.440 148 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 148 S C 0.347 175.021 174.600 0.125 0.000 1.010 148 S CA 1.094 59.411 58.200 0.194 0.000 0.972 148 S CB -0.138 63.243 63.200 0.301 0.000 0.774 148 S HN 0.597 nan 8.310 nan 0.000 0.501 149 H N 0.406 119.501 119.070 0.042 0.000 2.949 149 H HA 0.668 5.224 4.556 -0.000 0.000 0.356 149 H C -0.315 175.035 175.328 0.035 0.000 1.212 149 H CA -0.544 55.513 56.048 0.016 0.000 1.136 149 H CB 1.377 31.116 29.762 -0.038 0.000 1.869 149 H HN 0.269 nan 8.280 nan 0.000 0.556 150 S N 0.505 116.252 115.700 0.079 0.000 2.610 150 S HA 0.628 5.098 4.470 -0.000 0.000 0.273 150 S C -0.922 173.559 174.600 -0.197 0.000 1.274 150 S CA -0.547 57.531 58.200 -0.204 0.000 1.023 150 S CB 0.424 63.498 63.200 -0.210 0.000 0.962 150 S HN 0.676 nan 8.310 nan 0.000 0.523 151 Y N -2.117 117.848 120.300 -0.558 0.000 2.656 151 Y HA 0.757 5.307 4.550 -0.000 0.000 0.334 151 Y C -1.041 174.451 175.900 -0.680 0.000 1.179 151 Y CA -1.560 56.225 58.100 -0.524 0.000 1.050 151 Y CB 0.643 38.788 38.460 -0.525 0.000 1.308 151 Y HN 0.895 nan 8.280 nan 0.000 0.456 152 C N 2.591 121.640 119.300 -0.417 0.000 2.535 152 C HA 0.729 5.189 4.460 -0.000 0.000 0.319 152 C C -1.365 173.407 174.990 -0.364 0.000 1.171 152 C CA -0.851 57.910 59.018 -0.428 0.000 1.394 152 C CB -0.075 27.626 27.740 -0.065 0.000 1.990 152 C HN 0.651 nan 8.230 nan 0.000 0.466 153 F N 3.980 123.841 119.950 -0.148 0.000 2.444 153 F HA 0.492 5.018 4.527 -0.000 0.000 0.360 153 F C 0.583 176.343 175.800 -0.066 0.000 1.106 153 F CA 0.195 57.980 58.000 -0.358 0.000 1.170 153 F CB 0.375 39.018 39.000 -0.595 0.000 1.113 153 F HN 0.577 nan 8.300 nan 0.000 0.521 154 E N 3.915 124.254 120.200 0.232 0.000 2.272 154 E HA 0.628 4.978 4.350 -0.000 0.000 0.269 154 E C -1.430 175.332 176.600 0.269 0.000 0.877 154 E CA -0.596 55.973 56.400 0.281 0.000 0.755 154 E CB 1.784 31.655 29.700 0.284 0.000 1.192 154 E HN 0.515 nan 8.360 nan 0.000 0.422 155 I N 5.498 126.218 120.570 0.249 0.000 2.447 155 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 155 I C -0.850 175.292 176.117 0.042 0.000 1.023 155 I CA -0.710 60.603 61.300 0.022 0.000 1.083 155 I CB 1.236 39.192 38.000 -0.073 0.000 1.245 155 I HN 0.355 nan 8.210 nan 0.000 0.434 156 L N 5.887 127.102 121.223 -0.014 0.000 2.346 156 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 156 L C -0.311 176.718 176.870 0.265 0.000 1.007 156 L CA -0.688 54.227 54.840 0.124 0.000 0.818 156 L CB 1.904 43.996 42.059 0.056 0.000 1.284 156 L HN 0.515 nan 8.230 nan 0.000 0.424 157 E N 1.655 122.073 120.200 0.364 0.000 2.212 157 E HA 0.381 4.731 4.350 -0.000 0.000 0.268 157 E C -0.953 175.843 176.600 0.327 0.000 0.902 157 E CA -1.000 55.600 56.400 0.334 0.000 0.779 157 E CB 2.779 32.571 29.700 0.154 0.000 1.172 157 E HN 0.380 nan 8.360 nan 0.000 0.409 158 R N 2.658 123.187 120.500 0.047 0.000 2.442 158 R HA 0.118 4.457 4.340 -0.000 0.000 0.291 158 R C 0.131 176.253 176.300 -0.297 0.000 1.069 158 R CA 0.144 55.885 56.100 -0.598 0.000 1.022 158 R CB 0.530 30.375 30.300 -0.759 0.000 0.976 158 R HN 0.446 nan 8.270 nan 0.000 0.443 159 R N 0.000 120.299 120.500 -0.336 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.002 56.100 -0.164 0.000 0.921 159 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535