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 1hda_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N 4.320 125.554 121.223 0.019 0.000 2.361 2 L HA 0.585 4.925 4.340 0.001 0.000 0.278 2 L C 1.094 177.971 176.870 0.013 0.000 1.113 2 L CA 0.953 55.809 54.840 0.027 0.000 0.849 2 L CB 1.519 43.608 42.059 0.051 0.000 1.155 2 L HN 1.003 nan 8.230 nan 0.000 0.452 3 S N 2.696 118.400 115.700 0.007 0.000 2.655 3 S HA 0.501 4.971 4.470 0.001 0.000 0.265 3 S C 1.323 175.921 174.600 -0.003 0.000 1.240 3 S CA -0.160 58.040 58.200 0.000 0.000 0.986 3 S CB 1.095 64.293 63.200 -0.003 0.000 0.985 3 S HN 0.673 nan 8.310 nan 0.000 0.562 4 A N 1.067 123.884 122.820 -0.005 0.000 1.902 4 A HA 0.145 4.466 4.320 0.001 0.000 0.217 4 A C 2.420 179.996 177.584 -0.012 0.000 1.181 4 A CA 1.887 53.919 52.037 -0.008 0.000 0.623 4 A CB -1.774 17.222 19.000 -0.008 0.000 0.818 4 A HN 1.353 nan 8.150 nan 0.000 0.443 5 A N 0.084 122.897 122.820 -0.011 0.000 1.902 5 A HA -0.208 4.112 4.320 0.001 0.000 0.217 5 A C 1.799 179.373 177.584 -0.017 0.000 1.181 5 A CA 1.902 53.931 52.037 -0.014 0.000 0.623 5 A CB -0.610 18.383 19.000 -0.013 0.000 0.818 5 A HN 0.488 nan 8.150 nan 0.000 0.443 6 D N -0.112 120.280 120.400 -0.012 0.000 2.104 6 D HA -0.143 4.497 4.640 0.001 0.000 0.194 6 D C 1.938 178.220 176.300 -0.030 0.000 0.994 6 D CA 1.581 55.574 54.000 -0.011 0.000 0.830 6 D CB -0.319 40.486 40.800 0.009 0.000 0.959 6 D HN 0.507 nan 8.370 nan 0.000 0.452 7 K N 0.338 120.720 120.400 -0.029 0.000 2.063 7 K HA -0.092 4.229 4.320 0.001 0.000 0.208 7 K C 2.221 178.787 176.600 -0.056 0.000 1.048 7 K CA 1.302 57.558 56.287 -0.052 0.000 0.928 7 K CB -0.386 32.094 32.500 -0.035 0.000 0.713 7 K HN 0.115 nan 8.250 nan 0.000 0.442 8 G N 1.558 110.336 108.800 -0.036 0.000 2.418 8 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 8 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 8 G C 1.319 176.202 174.900 -0.028 0.000 1.158 8 G CA 0.809 45.892 45.100 -0.029 0.000 0.771 8 G HN 0.184 nan 8.290 nan 0.000 0.545 9 N N 0.430 119.112 118.700 -0.030 0.000 2.069 9 N HA -0.111 4.630 4.740 0.001 0.000 0.191 9 N C 2.343 177.835 175.510 -0.030 0.000 1.031 9 N CA 1.278 54.313 53.050 -0.026 0.000 0.852 9 N CB -0.602 37.868 38.487 -0.029 0.000 1.018 9 N HN 0.201 nan 8.380 nan 0.000 0.423 10 V N 1.606 121.472 119.914 -0.080 0.000 2.358 10 V HA -0.177 3.943 4.120 0.001 0.000 0.246 10 V C 2.206 178.249 176.094 -0.086 0.000 1.047 10 V CA 1.444 63.648 62.300 -0.160 0.000 1.035 10 V CB -0.349 31.221 31.823 -0.423 0.000 0.658 10 V HN 0.295 nan 8.190 nan 0.000 0.452 11 K N 0.241 120.596 120.400 -0.076 0.000 2.032 11 K HA -0.158 4.163 4.320 0.001 0.000 0.209 11 K C 2.323 178.952 176.600 0.048 0.000 1.048 11 K CA 1.558 57.838 56.287 -0.010 0.000 0.927 11 K CB -0.448 32.036 32.500 -0.027 0.000 0.712 11 K HN 0.473 nan 8.250 nan 0.000 0.441 12 A N 1.555 124.392 122.820 0.028 0.000 1.858 12 A HA -0.144 4.177 4.320 0.001 0.000 0.216 12 A C 2.406 180.028 177.584 0.064 0.000 1.190 12 A CA 1.991 54.050 52.037 0.036 0.000 0.617 12 A CB -0.869 18.142 19.000 0.019 0.000 0.827 12 A HN 0.345 nan 8.150 nan 0.000 0.443 13 A N -1.779 121.093 122.820 0.087 0.000 1.902 13 A HA -0.201 4.120 4.320 0.001 0.000 0.217 13 A C 2.159 179.847 177.584 0.172 0.000 1.181 13 A CA 1.355 53.471 52.037 0.132 0.000 0.623 13 A CB -0.918 18.180 19.000 0.164 0.000 0.818 13 A HN 0.830 nan 8.150 nan 0.000 0.443 14 W N 0.619 121.912 121.300 -0.013 0.000 2.402 14 W HA -0.107 4.554 4.660 0.001 0.000 0.286 14 W C 2.078 178.600 176.519 0.005 0.000 1.221 14 W CA 1.131 58.474 57.345 -0.004 0.000 1.257 14 W CB -0.198 29.225 29.460 -0.061 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 0.631 109.478 108.800 0.079 0.000 2.432 15 G HA2 -0.295 3.665 3.960 0.001 0.000 0.219 15 G HA3 -0.295 3.665 3.960 0.001 0.000 0.219 15 G C 1.446 176.313 174.900 -0.056 0.000 1.135 15 G CA 0.895 45.997 45.100 0.004 0.000 0.767 15 G HN 0.134 nan 8.290 nan 0.000 0.550 16 K N -0.315 120.059 120.400 -0.044 0.000 2.296 16 K HA 0.182 4.503 4.320 0.001 0.000 0.200 16 K C 2.489 179.033 176.600 -0.093 0.000 1.048 16 K CA 0.143 56.406 56.287 -0.040 0.000 0.966 16 K CB -0.018 32.486 32.500 0.008 0.000 0.754 16 K HN 0.181 nan 8.250 nan 0.000 0.466 17 V N 0.026 119.810 119.914 -0.217 0.000 2.307 17 V HA -0.104 4.016 4.120 0.001 0.000 0.245 17 V C 1.720 177.609 176.094 -0.341 0.000 1.045 17 V CA 1.604 63.690 62.300 -0.357 0.000 1.024 17 V CB -1.073 30.273 31.823 -0.795 0.000 0.651 17 V HN 0.631 nan 8.190 nan 0.000 0.449 18 G N 0.504 109.090 108.800 -0.357 0.000 2.698 18 G HA2 -0.397 3.563 3.960 0.001 0.000 0.337 18 G HA3 -0.397 3.563 3.960 0.001 0.000 0.337 18 G C 1.214 175.966 174.900 -0.246 0.000 1.286 18 G CA 0.783 45.746 45.100 -0.228 0.000 1.000 18 G HN 0.936 nan 8.290 nan 0.000 0.547 19 G N -1.371 107.314 108.800 -0.192 0.000 2.498 19 G HA2 -0.029 3.931 3.960 0.001 0.000 0.219 19 G HA3 -0.029 3.931 3.960 0.001 0.000 0.219 19 G C 1.276 175.891 174.900 -0.474 0.000 1.119 19 G CA 1.484 46.414 45.100 -0.284 0.000 0.766 19 G HN 0.812 nan 8.290 nan 0.000 0.552 20 H N 0.038 118.826 119.070 -0.471 0.000 2.539 20 H HA 0.260 4.816 4.556 0.001 0.000 0.267 20 H C 2.668 177.469 175.328 -0.878 0.000 0.982 20 H CA 0.395 55.990 56.048 -0.755 0.000 1.146 20 H CB 0.232 29.232 29.762 -1.270 0.000 1.382 20 H HN 0.392 nan 8.280 nan 0.000 0.577 21 A N 1.740 124.248 122.820 -0.520 0.000 1.869 21 A HA -0.269 4.052 4.320 0.001 0.000 0.218 21 A C 2.712 180.211 177.584 -0.142 0.000 1.203 21 A CA 2.149 53.981 52.037 -0.342 0.000 0.638 21 A CB -0.951 17.936 19.000 -0.189 0.000 0.831 21 A HN 0.440 nan 8.150 nan 0.000 0.450 22 A N -0.746 122.005 122.820 -0.115 0.000 1.908 22 A HA -0.222 4.099 4.320 0.001 0.000 0.218 22 A C 1.953 179.524 177.584 -0.022 0.000 1.181 22 A CA 1.882 53.898 52.037 -0.036 0.000 0.627 22 A CB -0.621 18.355 19.000 -0.040 0.000 0.818 22 A HN 0.685 nan 8.150 nan 0.000 0.445 23 E N -1.293 118.852 120.200 -0.091 0.000 2.077 23 E HA -0.186 4.164 4.350 0.001 0.000 0.193 23 E C 1.865 178.553 176.600 0.147 0.000 0.989 23 E CA 1.371 57.771 56.400 -0.000 0.000 0.800 23 E CB -0.284 29.401 29.700 -0.024 0.000 0.746 23 E HN 0.753 nan 8.360 nan 0.000 0.452 24 Y N 0.189 120.436 120.300 -0.089 0.000 2.293 24 Y HA -0.045 4.506 4.550 0.001 0.000 0.291 24 Y C 2.450 178.343 175.900 -0.012 0.000 1.137 24 Y CA 0.946 58.981 58.100 -0.109 0.000 1.202 24 Y CB -1.221 37.147 38.460 -0.154 0.000 0.990 24 Y HN 0.070 nan 8.280 nan 0.000 0.537 25 G N -0.283 108.625 108.800 0.180 0.000 2.421 25 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 25 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 25 G C 1.969 176.925 174.900 0.092 0.000 1.171 25 G CA 1.196 46.374 45.100 0.130 0.000 0.775 25 G HN 0.440 nan 8.290 nan 0.000 0.543 26 A N 0.444 123.325 122.820 0.102 0.000 1.898 26 A HA 0.025 4.346 4.320 0.001 0.000 0.216 26 A C 2.158 179.805 177.584 0.105 0.000 1.181 26 A CA 1.946 54.050 52.037 0.112 0.000 0.620 26 A CB -0.399 18.670 19.000 0.116 0.000 0.819 26 A HN 0.466 nan 8.150 nan 0.000 0.442 27 E N -0.135 120.130 120.200 0.108 0.000 2.107 27 E HA -0.072 4.278 4.350 0.001 0.000 0.191 27 E C 2.141 178.757 176.600 0.027 0.000 0.982 27 E CA 0.834 57.285 56.400 0.086 0.000 0.809 27 E CB -0.213 29.549 29.700 0.103 0.000 0.756 27 E HN 0.520 nan 8.360 nan 0.000 0.459 28 A N 1.228 124.060 122.820 0.020 0.000 1.902 28 A HA -0.166 4.154 4.320 0.001 0.000 0.217 28 A C 2.193 179.718 177.584 -0.097 0.000 1.181 28 A CA 1.091 53.114 52.037 -0.023 0.000 0.623 28 A CB -0.662 18.346 19.000 0.014 0.000 0.818 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 L N -0.957 120.190 121.223 -0.127 0.000 2.017 29 L HA -0.213 4.128 4.340 0.001 0.000 0.208 29 L C 2.744 179.342 176.870 -0.453 0.000 1.073 29 L CA 1.862 56.483 54.840 -0.364 0.000 0.745 29 L CB -0.530 41.401 42.059 -0.213 0.000 0.894 29 L HN 0.526 nan 8.230 nan 0.000 0.432 30 E N 0.201 120.352 120.200 -0.082 0.000 2.085 30 E HA -0.251 4.100 4.350 0.001 0.000 0.194 30 E C 2.358 178.962 176.600 0.007 0.000 0.994 30 E CA 1.283 57.735 56.400 0.086 0.000 0.801 30 E CB 0.113 29.890 29.700 0.127 0.000 0.743 30 E HN 0.368 nan 8.360 nan 0.000 0.453 31 R N -0.087 120.379 120.500 -0.056 0.000 2.092 31 R HA -0.069 4.271 4.340 0.001 0.000 0.231 31 R C 2.487 178.742 176.300 -0.075 0.000 1.119 31 R CA 1.403 57.462 56.100 -0.068 0.000 0.970 31 R CB -0.224 30.032 30.300 -0.073 0.000 0.864 31 R HN 0.262 nan 8.270 nan 0.000 0.440 32 M N -0.101 119.434 119.600 -0.110 0.000 2.117 32 M HA -0.180 4.300 4.480 0.001 0.000 0.262 32 M C 1.210 177.526 176.300 0.027 0.000 1.065 32 M CA 1.780 57.070 55.300 -0.018 0.000 1.114 32 M CB -0.020 32.467 32.600 -0.188 0.000 1.361 32 M HN 0.047 nan 8.290 nan 0.000 0.408 33 F N 0.574 120.553 119.950 0.050 0.000 2.171 33 F HA -0.149 4.378 4.527 0.001 0.000 0.300 33 F C 2.093 177.893 175.800 0.000 0.000 1.090 33 F CA 1.197 59.213 58.000 0.026 0.000 1.293 33 F CB -1.038 37.951 39.000 -0.019 0.000 1.013 33 F HN 0.146 nan 8.300 nan 0.000 0.486 34 L N -1.163 120.134 121.223 0.124 0.000 2.068 34 L HA -0.143 4.198 4.340 0.001 0.000 0.204 34 L C 2.372 179.185 176.870 -0.095 0.000 1.076 34 L CA 1.240 56.090 54.840 0.016 0.000 0.753 34 L CB -0.686 41.361 42.059 -0.020 0.000 0.910 34 L HN 0.009 nan 8.230 nan 0.000 0.439 35 S N -0.628 114.918 115.700 -0.256 0.000 2.414 35 S HA 0.022 4.492 4.470 0.001 0.000 0.227 35 S C 0.231 174.402 174.600 -0.715 0.000 1.022 35 S CA 0.764 58.600 58.200 -0.606 0.000 0.958 35 S CB -0.012 62.612 63.200 -0.959 0.000 0.797 35 S HN 0.192 nan 8.310 nan 0.000 0.493 36 F N 1.085 121.077 119.950 0.071 0.000 2.660 36 F HA 0.399 4.927 4.527 0.001 0.000 0.352 36 F C -2.268 173.603 175.800 0.119 0.000 1.257 36 F CA -2.688 55.359 58.000 0.079 0.000 1.200 36 F CB 0.946 39.986 39.000 0.067 0.000 1.473 36 F HN -0.090 nan 8.300 nan 0.000 0.561 37 P HA -0.174 nan 4.420 nan 0.000 0.219 37 P C 1.731 179.144 177.300 0.188 0.000 1.146 37 P CA 1.655 64.864 63.100 0.181 0.000 0.808 37 P CB -0.207 31.554 31.700 0.102 0.000 0.779 38 T N -2.993 111.674 114.554 0.189 0.000 2.977 38 T HA -0.143 4.208 4.350 0.001 0.000 0.271 38 T C 1.662 176.490 174.700 0.213 0.000 1.105 38 T CA 1.910 64.102 62.100 0.153 0.000 1.116 38 T CB -1.749 67.196 68.868 0.130 0.000 0.878 38 T HN 0.271 nan 8.240 nan 0.000 0.509 39 T N -0.154 114.591 114.554 0.317 0.000 2.962 39 T HA 0.058 4.408 4.350 0.001 0.000 0.270 39 T C 1.792 176.833 174.700 0.568 0.000 1.088 39 T CA 0.599 62.972 62.100 0.454 0.000 1.127 39 T CB -0.436 68.662 68.868 0.384 0.000 0.883 39 T HN 0.456 nan 8.240 nan 0.000 0.493 40 K N 1.333 121.961 120.400 0.379 0.000 2.362 40 K HA -0.045 4.276 4.320 0.001 0.000 0.200 40 K C 2.558 179.220 176.600 0.104 0.000 1.046 40 K CA 1.479 57.878 56.287 0.186 0.000 0.952 40 K CB -0.407 32.089 32.500 -0.007 0.000 0.753 40 K HN 0.683 nan 8.250 nan 0.000 0.466 41 T N -1.888 112.674 114.554 0.013 0.000 3.007 41 T HA -0.140 4.211 4.350 0.001 0.000 0.270 41 T C 1.414 175.896 174.700 -0.363 0.000 1.107 41 T CA 0.841 62.813 62.100 -0.212 0.000 1.118 41 T CB -0.270 68.407 68.868 -0.319 0.000 0.889 41 T HN 0.181 nan 8.240 nan 0.000 0.506 42 Y N 0.047 120.307 120.300 -0.068 0.000 2.482 42 Y HA 0.427 4.978 4.550 0.001 0.000 0.270 42 Y C 0.290 175.771 175.900 -0.698 0.000 1.152 42 Y CA -0.929 56.956 58.100 -0.359 0.000 1.292 42 Y CB 0.147 38.340 38.460 -0.444 0.000 1.070 42 Y HN 0.246 nan 8.280 nan 0.000 0.528 43 F N 0.518 120.376 119.950 -0.153 0.000 2.597 43 F HA 0.354 4.882 4.527 0.001 0.000 0.336 43 F C -1.819 173.849 175.800 -0.220 0.000 1.432 43 F CA -2.345 55.466 58.000 -0.316 0.000 1.120 43 F CB 0.605 39.221 39.000 -0.640 0.000 1.253 43 F HN -0.124 nan 8.300 nan 0.000 0.546 44 P HA -0.122 nan 4.420 nan 0.000 0.226 44 P C 0.351 177.376 177.300 -0.458 0.000 1.153 44 P CA 1.541 64.423 63.100 -0.363 0.000 0.777 44 P CB 0.031 31.424 31.700 -0.513 0.000 0.794 45 H N -2.398 116.784 119.070 0.188 0.000 2.469 45 H HA 0.298 4.854 4.556 0.001 0.000 0.286 45 H C -0.306 175.174 175.328 0.253 0.000 1.106 45 H CA -0.628 55.527 56.048 0.179 0.000 1.055 45 H CB -0.205 29.638 29.762 0.134 0.000 1.618 45 H HN 0.009 nan 8.280 nan 0.000 0.559 46 F N 1.188 121.184 119.950 0.076 0.000 2.425 46 F HA 0.161 4.689 4.527 0.001 0.000 0.331 46 F C 0.329 176.120 175.800 -0.013 0.000 1.085 46 F CA -1.634 56.392 58.000 0.044 0.000 1.028 46 F CB 1.246 40.257 39.000 0.018 0.000 1.177 46 F HN 0.071 nan 8.300 nan 0.000 0.487 47 D N 3.491 123.939 120.400 0.081 0.000 2.365 47 D HA 0.197 4.837 4.640 0.001 0.000 0.237 47 D C 0.213 176.548 176.300 0.058 0.000 1.190 47 D CA 0.196 54.217 54.000 0.035 0.000 0.867 47 D CB 0.400 41.193 40.800 -0.012 0.000 1.050 47 D HN 0.504 nan 8.370 nan 0.000 0.491 48 L N 2.616 123.846 121.223 0.013 0.000 2.628 48 L HA 0.113 4.454 4.340 0.001 0.000 0.229 48 L C 0.928 177.808 176.870 0.017 0.000 1.137 48 L CA -0.325 54.484 54.840 -0.052 0.000 0.909 48 L CB -0.430 41.480 42.059 -0.248 0.000 1.137 48 L HN 0.337 nan 8.230 nan 0.000 0.470 49 S N -1.463 114.260 115.700 0.038 0.000 2.573 49 S HA -0.028 4.443 4.470 0.001 0.000 0.277 49 S C 0.144 174.813 174.600 0.116 0.000 1.346 49 S CA -0.485 57.753 58.200 0.064 0.000 1.034 49 S CB 0.459 63.683 63.200 0.039 0.000 0.879 49 S HN 0.306 nan 8.310 nan 0.000 0.528 50 H N 1.300 120.393 119.070 0.038 0.000 3.070 50 H HA 0.360 4.917 4.556 0.001 0.000 0.313 50 H C 1.570 176.925 175.328 0.045 0.000 0.997 50 H CA 1.153 57.230 56.048 0.049 0.000 1.438 50 H CB -0.327 29.459 29.762 0.040 0.000 1.455 50 H HN 1.214 nan 8.280 nan 0.000 0.575 51 G N 3.242 111.939 108.800 -0.172 0.000 2.176 51 G HA2 -0.310 3.650 3.960 0.001 0.000 0.253 51 G HA3 -0.310 3.650 3.960 0.001 0.000 0.253 51 G C 0.483 175.346 174.900 -0.061 0.000 0.979 51 G CA 0.587 45.556 45.100 -0.218 0.000 0.641 51 G HN 1.184 nan 8.290 nan 0.000 0.530 52 S N 0.199 115.900 115.700 0.001 0.000 2.558 52 S HA 0.527 4.998 4.470 0.001 0.000 0.291 52 S C 1.825 176.437 174.600 0.019 0.000 1.306 52 S CA 0.666 58.873 58.200 0.011 0.000 1.056 52 S CB 1.494 64.713 63.200 0.032 0.000 0.836 52 S HN 1.815 nan 8.310 nan 0.000 0.504 53 A N 2.989 125.805 122.820 -0.007 0.000 1.972 53 A HA -0.091 4.229 4.320 0.001 0.000 0.219 53 A C 2.331 179.916 177.584 0.002 0.000 1.169 53 A CA 1.580 53.615 52.037 -0.004 0.000 0.635 53 A CB -0.859 18.128 19.000 -0.022 0.000 0.810 53 A HN 0.959 nan 8.150 nan 0.000 0.446 54 Q N -0.572 119.199 119.800 -0.048 0.000 2.050 54 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 54 Q C 2.107 178.195 176.000 0.147 0.000 0.980 54 Q CA 1.831 57.550 55.803 -0.140 0.000 0.840 54 Q CB -0.196 28.245 28.738 -0.496 0.000 0.898 54 Q HN 0.507 nan 8.270 nan 0.000 0.424 55 V N 1.178 121.231 119.914 0.232 0.000 2.427 55 V HA -0.233 3.888 4.120 0.001 0.000 0.248 55 V C 2.036 178.284 176.094 0.258 0.000 1.051 55 V CA 1.587 64.094 62.300 0.344 0.000 1.048 55 V CB -0.429 31.575 31.823 0.301 0.000 0.666 55 V HN 0.286 nan 8.190 nan 0.000 0.456 56 K N 0.556 121.054 120.400 0.164 0.000 2.057 56 K HA -0.085 4.235 4.320 0.001 0.000 0.206 56 K C 2.300 178.975 176.600 0.126 0.000 1.050 56 K CA 1.523 57.881 56.287 0.119 0.000 0.935 56 K CB -0.638 31.903 32.500 0.068 0.000 0.715 56 K HN 0.541 nan 8.250 nan 0.000 0.439 57 G N 0.558 109.441 108.800 0.138 0.000 2.402 57 G HA2 -0.287 3.674 3.960 0.001 0.000 0.216 57 G HA3 -0.287 3.674 3.960 0.001 0.000 0.216 57 G C 1.366 176.394 174.900 0.212 0.000 1.162 57 G CA 1.052 46.236 45.100 0.140 0.000 0.777 57 G HN 0.346 nan 8.290 nan 0.000 0.539 58 H N 0.598 119.797 119.070 0.215 0.000 2.395 58 H HA 0.068 4.624 4.556 0.001 0.000 0.299 58 H C 2.675 178.118 175.328 0.191 0.000 1.070 58 H CA 1.628 57.838 56.048 0.269 0.000 1.356 58 H CB -0.458 29.565 29.762 0.435 0.000 1.401 58 H HN 0.223 nan 8.280 nan 0.000 0.524 59 G N -0.218 108.667 108.800 0.141 0.000 2.432 59 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 59 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 59 G C 1.835 176.758 174.900 0.038 0.000 1.135 59 G CA 0.803 45.942 45.100 0.065 0.000 0.767 59 G HN 0.576 nan 8.290 nan 0.000 0.550 60 A N 0.651 123.502 122.820 0.053 0.000 1.929 60 A HA 0.116 4.436 4.320 0.001 0.000 0.216 60 A C 2.299 179.908 177.584 0.042 0.000 1.176 60 A CA 1.741 53.806 52.037 0.047 0.000 0.628 60 A CB -0.224 18.805 19.000 0.047 0.000 0.816 60 A HN 0.369 nan 8.150 nan 0.000 0.444 61 K N -0.351 120.061 120.400 0.020 0.000 2.057 61 K HA -0.027 4.294 4.320 0.001 0.000 0.206 61 K C 1.835 178.430 176.600 -0.007 0.000 1.050 61 K CA 1.278 57.576 56.287 0.018 0.000 0.935 61 K CB -0.323 32.196 32.500 0.033 0.000 0.715 61 K HN 0.265 nan 8.250 nan 0.000 0.439 62 V N 1.599 121.459 119.914 -0.089 0.000 2.295 62 V HA -0.280 3.840 4.120 0.001 0.000 0.246 62 V C 2.370 178.499 176.094 0.058 0.000 1.049 62 V CA 2.135 64.408 62.300 -0.044 0.000 1.024 62 V CB -0.739 31.026 31.823 -0.097 0.000 0.648 62 V HN 0.375 nan 8.190 nan 0.000 0.447 63 A N -0.132 122.750 122.820 0.102 0.000 1.933 63 A HA -0.120 4.201 4.320 0.001 0.000 0.218 63 A C 2.380 180.103 177.584 0.231 0.000 1.175 63 A CA 2.124 54.294 52.037 0.223 0.000 0.628 63 A CB -0.694 18.425 19.000 0.198 0.000 0.814 63 A HN 0.589 nan 8.150 nan 0.000 0.444 64 A N -0.351 122.555 122.820 0.143 0.000 1.929 64 A HA 0.266 4.587 4.320 0.001 0.000 0.216 64 A C 2.456 180.109 177.584 0.115 0.000 1.176 64 A CA 1.714 53.832 52.037 0.134 0.000 0.628 64 A CB -0.852 18.205 19.000 0.095 0.000 0.816 64 A HN 0.977 nan 8.150 nan 0.000 0.444 65 A N -0.014 122.858 122.820 0.086 0.000 1.902 65 A HA -0.043 4.278 4.320 0.001 0.000 0.217 65 A C 2.143 179.750 177.584 0.039 0.000 1.181 65 A CA 1.460 53.533 52.037 0.060 0.000 0.623 65 A CB -0.591 18.438 19.000 0.048 0.000 0.818 65 A HN 0.464 nan 8.150 nan 0.000 0.443 66 L N -0.767 120.472 121.223 0.026 0.000 2.046 66 L HA -0.156 4.184 4.340 0.001 0.000 0.208 66 L C 2.769 179.531 176.870 -0.179 0.000 1.077 66 L CA 1.733 56.524 54.840 -0.083 0.000 0.747 66 L CB -0.965 40.998 42.059 -0.160 0.000 0.896 66 L HN 0.347 nan 8.230 nan 0.000 0.432 67 T N -0.670 113.895 114.554 0.019 0.000 2.746 67 T HA -0.234 4.116 4.350 0.001 0.000 0.267 67 T C 1.961 176.700 174.700 0.065 0.000 1.039 67 T CA 1.278 63.458 62.100 0.135 0.000 1.142 67 T CB -0.099 69.002 68.868 0.388 0.000 0.866 67 T HN 0.223 nan 8.240 nan 0.000 0.444 68 K N 0.723 121.181 120.400 0.096 0.000 2.148 68 K HA 0.014 4.335 4.320 0.001 0.000 0.204 68 K C 2.517 179.222 176.600 0.176 0.000 1.050 68 K CA 1.011 57.387 56.287 0.148 0.000 0.942 68 K CB -0.236 32.338 32.500 0.122 0.000 0.724 68 K HN 0.297 nan 8.250 nan 0.000 0.446 69 A N 0.701 123.581 122.820 0.100 0.000 1.877 69 A HA -0.119 4.201 4.320 0.001 0.000 0.216 69 A C 2.198 179.857 177.584 0.125 0.000 1.186 69 A CA 1.520 53.647 52.037 0.152 0.000 0.620 69 A CB -0.707 18.403 19.000 0.183 0.000 0.822 69 A HN 0.139 nan 8.150 nan 0.000 0.443 70 V N 0.226 120.100 119.914 -0.067 0.000 2.469 70 V HA -0.277 3.844 4.120 0.001 0.000 0.251 70 V C 2.278 178.295 176.094 -0.127 0.000 1.064 70 V CA 2.330 64.474 62.300 -0.260 0.000 1.066 70 V CB -0.821 30.708 31.823 -0.490 0.000 0.667 70 V HN 0.645 nan 8.190 nan 0.000 0.461 71 E N -1.218 118.936 120.200 -0.077 0.000 2.358 71 E HA -0.072 4.279 4.350 0.001 0.000 0.195 71 E C 0.507 176.839 176.600 -0.447 0.000 1.010 71 E CA 0.532 56.810 56.400 -0.204 0.000 0.856 71 E CB 0.084 29.655 29.700 -0.216 0.000 0.795 71 E HN 0.767 nan 8.360 nan 0.000 0.504 72 H N -0.724 118.348 119.070 0.004 0.000 2.674 72 H HA 0.115 4.671 4.556 0.001 0.000 0.235 72 H C 0.382 175.721 175.328 0.019 0.000 1.330 72 H CA -0.315 55.739 56.048 0.011 0.000 1.052 72 H CB 0.537 30.308 29.762 0.014 0.000 1.954 72 H HN -0.032 nan 8.280 nan 0.000 0.566 73 L N 0.540 121.796 121.223 0.055 0.000 2.261 73 L HA -0.123 4.218 4.340 0.001 0.000 0.216 73 L C 1.247 178.153 176.870 0.061 0.000 1.114 73 L CA 1.643 56.518 54.840 0.059 0.000 0.777 73 L CB -0.056 41.996 42.059 -0.011 0.000 0.910 73 L HN 0.528 nan 8.230 nan 0.000 0.440 74 D N -1.475 118.957 120.400 0.054 0.000 2.339 74 D HA -0.014 4.627 4.640 0.001 0.000 0.217 74 D C 0.113 176.446 176.300 0.054 0.000 1.050 74 D CA 0.358 54.384 54.000 0.044 0.000 0.856 74 D CB 0.597 41.414 40.800 0.029 0.000 0.922 74 D HN 0.248 nan 8.370 nan 0.000 0.518 75 D N 0.470 120.917 120.400 0.079 0.000 3.220 75 D HA 0.029 4.670 4.640 0.001 0.000 0.309 75 D C 1.162 177.489 176.300 0.046 0.000 1.276 75 D CA -0.280 53.755 54.000 0.058 0.000 0.736 75 D CB 0.022 40.861 40.800 0.065 0.000 1.304 75 D HN -0.245 nan 8.370 nan 0.000 0.582 76 L N 1.136 122.382 121.223 0.038 0.000 2.012 76 L HA 0.045 4.386 4.340 0.001 0.000 0.210 76 L C -0.660 176.195 176.870 -0.024 0.000 1.073 76 L CA 1.841 56.690 54.840 0.015 0.000 0.748 76 L CB -1.529 40.533 42.059 0.004 0.000 0.891 76 L HN 0.285 nan 8.230 nan 0.000 0.431 77 P HA -0.092 nan 4.420 nan 0.000 0.216 77 P C 1.579 178.858 177.300 -0.036 0.000 1.150 77 P CA 1.599 64.676 63.100 -0.038 0.000 0.837 77 P CB -0.134 31.547 31.700 -0.032 0.000 0.786 78 G N -0.153 108.625 108.800 -0.037 0.000 2.411 78 G HA2 -0.089 3.871 3.960 0.001 0.000 0.213 78 G HA3 -0.089 3.871 3.960 0.001 0.000 0.213 78 G C 1.642 176.487 174.900 -0.091 0.000 1.166 78 G CA 0.694 45.762 45.100 -0.052 0.000 0.802 78 G HN 0.284 nan 8.290 nan 0.000 0.533 79 A N 0.346 123.094 122.820 -0.118 0.000 1.972 79 A HA 0.188 4.508 4.320 0.001 0.000 0.219 79 A C 1.956 179.489 177.584 -0.086 0.000 1.169 79 A CA 0.907 52.837 52.037 -0.177 0.000 0.635 79 A CB -0.243 18.671 19.000 -0.144 0.000 0.810 79 A HN 0.350 nan 8.150 nan 0.000 0.446 80 L N 0.255 121.446 121.223 -0.054 0.000 2.965 80 L HA 0.089 4.430 4.340 0.001 0.000 0.254 80 L C 1.992 178.849 176.870 -0.022 0.000 1.220 80 L CA 0.450 55.270 54.840 -0.035 0.000 1.023 80 L CB 0.194 42.221 42.059 -0.053 0.000 1.355 80 L HN 0.444 nan 8.230 nan 0.000 0.545 81 S N 0.230 115.917 115.700 -0.021 0.000 2.356 81 S HA -0.214 4.256 4.470 0.001 0.000 0.223 81 S C 1.878 176.490 174.600 0.020 0.000 1.032 81 S CA 1.348 59.545 58.200 -0.005 0.000 1.005 81 S CB -0.261 62.935 63.200 -0.006 0.000 0.867 81 S HN 0.601 nan 8.310 nan 0.000 0.449 82 E N 2.685 122.900 120.200 0.026 0.000 2.085 82 E HA -0.152 4.198 4.350 0.001 0.000 0.194 82 E C 2.152 178.798 176.600 0.077 0.000 0.994 82 E CA 1.229 57.658 56.400 0.048 0.000 0.801 82 E CB -1.018 28.708 29.700 0.043 0.000 0.743 82 E HN 0.606 nan 8.360 nan 0.000 0.453 83 L N 1.181 122.458 121.223 0.089 0.000 2.201 83 L HA -0.080 4.261 4.340 0.001 0.000 0.212 83 L C 2.565 179.558 176.870 0.205 0.000 1.105 83 L CA 1.169 56.114 54.840 0.174 0.000 0.775 83 L CB -0.268 41.874 42.059 0.139 0.000 0.913 83 L HN 0.095 nan 8.230 nan 0.000 0.440 84 S N -0.528 115.219 115.700 0.078 0.000 2.371 84 S HA -0.142 4.328 4.470 0.001 0.000 0.224 84 S C 1.456 176.064 174.600 0.013 0.000 1.029 84 S CA 0.962 59.186 58.200 0.040 0.000 0.978 84 S CB -0.172 63.019 63.200 -0.015 0.000 0.833 84 S HN 0.425 nan 8.310 nan 0.000 0.466 85 D N 1.526 121.930 120.400 0.006 0.000 2.084 85 D HA -0.074 4.566 4.640 0.001 0.000 0.194 85 D C 1.962 178.235 176.300 -0.044 0.000 0.990 85 D CA 0.725 54.709 54.000 -0.028 0.000 0.826 85 D CB -0.520 40.349 40.800 0.114 0.000 0.971 85 D HN 0.202 nan 8.370 nan 0.000 0.453 86 L N 0.588 121.839 121.223 0.047 0.000 1.994 86 L HA -0.192 4.148 4.340 0.001 0.000 0.208 86 L C 2.119 178.945 176.870 -0.073 0.000 1.071 86 L CA 1.971 56.816 54.840 0.007 0.000 0.745 86 L CB -0.702 41.372 42.059 0.024 0.000 0.892 86 L HN 0.043 nan 8.230 nan 0.000 0.431 87 H N -0.651 118.422 119.070 0.005 0.000 2.353 87 H HA 0.016 4.572 4.556 0.001 0.000 0.300 87 H C 2.156 177.374 175.328 -0.183 0.000 1.090 87 H CA 1.508 57.581 56.048 0.042 0.000 1.327 87 H CB -0.463 29.453 29.762 0.257 0.000 1.383 87 H HN 0.514 nan 8.280 nan 0.000 0.508 88 A N 0.422 123.126 122.820 -0.193 0.000 1.873 88 A HA -0.178 4.143 4.320 0.001 0.000 0.215 88 A C 1.550 178.813 177.584 -0.535 0.000 1.186 88 A CA 1.786 53.456 52.037 -0.612 0.000 0.616 88 A CB -0.262 18.381 19.000 -0.597 0.000 0.823 88 A HN 0.464 nan 8.150 nan 0.000 0.442 89 H N -1.775 117.218 119.070 -0.128 0.000 2.582 89 H HA 0.183 4.739 4.556 0.001 0.000 0.269 89 H C 1.789 177.063 175.328 -0.090 0.000 0.962 89 H CA 1.336 57.325 56.048 -0.098 0.000 1.230 89 H CB 0.288 30.021 29.762 -0.049 0.000 1.445 89 H HN 0.613 nan 8.280 nan 0.000 0.528 90 K N 0.544 120.940 120.400 -0.007 0.000 2.313 90 K HA 0.138 4.459 4.320 0.001 0.000 0.215 90 K C 1.927 178.485 176.600 -0.069 0.000 1.109 90 K CA 0.022 56.293 56.287 -0.027 0.000 0.895 90 K CB 0.268 32.755 32.500 -0.021 0.000 1.234 90 K HN -0.042 nan 8.250 nan 0.000 0.463 91 L N 1.214 122.364 121.223 -0.122 0.000 2.017 91 L HA -0.048 4.292 4.340 0.001 0.000 0.208 91 L C 0.511 177.340 176.870 -0.069 0.000 1.073 91 L CA 1.150 55.910 54.840 -0.133 0.000 0.745 91 L CB -0.505 41.389 42.059 -0.276 0.000 0.894 91 L HN 0.324 nan 8.230 nan 0.000 0.432 92 R N -0.344 120.083 120.500 -0.123 0.000 3.188 92 R HA -0.140 4.200 4.340 0.001 0.000 0.247 92 R C -0.803 175.538 176.300 0.069 0.000 0.918 92 R CA -0.215 55.796 56.100 -0.150 0.000 0.629 92 R CB -1.862 28.367 30.300 -0.119 0.000 1.087 92 R HN 0.088 nan 8.270 nan 0.000 0.462 93 V N 1.380 121.356 119.914 0.105 0.000 2.455 93 V HA 0.015 4.136 4.120 0.001 0.000 0.273 93 V C 1.115 177.358 176.094 0.250 0.000 1.045 93 V CA -0.290 61.934 62.300 -0.126 0.000 0.976 93 V CB 1.311 32.907 31.823 -0.378 0.000 0.993 93 V HN 0.265 nan 8.190 nan 0.000 0.475 94 D N 6.976 127.503 120.400 0.212 0.000 2.533 94 D HA 0.008 4.649 4.640 0.001 0.000 0.236 94 D C -1.510 174.927 176.300 0.228 0.000 1.137 94 D CA -1.047 53.116 54.000 0.272 0.000 0.867 94 D CB 1.823 42.771 40.800 0.248 0.000 1.170 94 D HN 0.265 nan 8.370 nan 0.000 0.474 95 P HA -0.198 nan 4.420 nan 0.000 0.218 95 P C 1.519 178.922 177.300 0.172 0.000 1.146 95 P CA 1.122 64.286 63.100 0.107 0.000 0.820 95 P CB 0.043 31.658 31.700 -0.142 0.000 0.778 96 V N -2.652 117.315 119.914 0.089 0.000 2.490 96 V HA -0.224 3.896 4.120 0.001 0.000 0.250 96 V C 1.839 177.931 176.094 -0.003 0.000 1.061 96 V CA 1.911 64.229 62.300 0.031 0.000 1.064 96 V CB -1.533 30.296 31.823 0.010 0.000 0.670 96 V HN 0.104 nan 8.190 nan 0.000 0.461 97 N N 0.432 119.120 118.700 -0.020 0.000 2.364 97 N HA -0.099 4.642 4.740 0.001 0.000 0.183 97 N C 1.622 176.973 175.510 -0.265 0.000 1.022 97 N CA 1.859 54.807 53.050 -0.169 0.000 0.883 97 N CB -0.395 37.945 38.487 -0.245 0.000 0.965 97 N HN 0.601 nan 8.380 nan 0.000 0.438 98 F N 1.731 121.609 119.950 -0.121 0.000 2.171 98 F HA -0.073 4.454 4.527 0.001 0.000 0.300 98 F C 2.340 178.073 175.800 -0.113 0.000 1.090 98 F CA 1.024 58.949 58.000 -0.125 0.000 1.293 98 F CB -0.165 38.738 39.000 -0.162 0.000 1.013 98 F HN -0.086 nan 8.300 nan 0.000 0.486 99 K N 0.324 120.746 120.400 0.036 0.000 2.097 99 K HA -0.099 4.222 4.320 0.001 0.000 0.205 99 K C 1.973 178.518 176.600 -0.090 0.000 1.050 99 K CA 1.063 57.334 56.287 -0.027 0.000 0.938 99 K CB -0.357 32.105 32.500 -0.062 0.000 0.718 99 K HN 0.246 nan 8.250 nan 0.000 0.442 100 L N 0.272 121.366 121.223 -0.215 0.000 2.093 100 L HA -0.155 4.185 4.340 0.001 0.000 0.208 100 L C 2.281 179.106 176.870 -0.074 0.000 1.085 100 L CA 0.585 55.201 54.840 -0.373 0.000 0.755 100 L CB -0.441 41.278 42.059 -0.567 0.000 0.904 100 L HN 0.177 nan 8.230 nan 0.000 0.435 101 L N -0.686 120.493 121.223 -0.073 0.000 2.109 101 L HA -0.083 4.258 4.340 0.001 0.000 0.207 101 L C 2.571 179.455 176.870 0.023 0.000 1.086 101 L CA 1.572 56.389 54.840 -0.038 0.000 0.760 101 L CB -0.452 41.543 42.059 -0.106 0.000 0.910 101 L HN 0.040 nan 8.230 nan 0.000 0.437 102 S N -1.028 114.696 115.700 0.040 0.000 2.353 102 S HA -0.298 4.173 4.470 0.001 0.000 0.222 102 S C 1.956 176.628 174.600 0.120 0.000 1.035 102 S CA 1.619 59.864 58.200 0.075 0.000 1.025 102 S CB -0.648 62.594 63.200 0.070 0.000 0.902 102 S HN 0.767 nan 8.310 nan 0.000 0.440 103 H N 1.560 120.661 119.070 0.050 0.000 2.319 103 H HA -0.025 4.532 4.556 0.001 0.000 0.299 103 H C 2.149 177.534 175.328 0.096 0.000 1.092 103 H CA 2.037 58.140 56.048 0.091 0.000 1.302 103 H CB -0.506 29.319 29.762 0.105 0.000 1.373 103 H HN 0.240 nan 8.280 nan 0.000 0.497 104 S N -0.119 115.604 115.700 0.038 0.000 2.382 104 S HA -0.122 4.349 4.470 0.001 0.000 0.228 104 S C 2.086 176.641 174.600 -0.075 0.000 1.027 104 S CA 1.133 59.313 58.200 -0.033 0.000 0.991 104 S CB -0.379 62.855 63.200 0.055 0.000 0.823 104 S HN 0.333 nan 8.310 nan 0.000 0.469 105 L N 0.993 122.209 121.223 -0.012 0.000 2.109 105 L HA 0.077 4.417 4.340 0.001 0.000 0.207 105 L C 1.927 178.795 176.870 -0.002 0.000 1.086 105 L CA 1.238 56.096 54.840 0.030 0.000 0.760 105 L CB -0.577 41.542 42.059 0.101 0.000 0.910 105 L HN 0.183 nan 8.230 nan 0.000 0.437 106 L N -1.388 119.822 121.223 -0.021 0.000 2.017 106 L HA -0.162 4.178 4.340 0.001 0.000 0.208 106 L C 2.490 179.174 176.870 -0.309 0.000 1.073 106 L CA 1.504 56.315 54.840 -0.049 0.000 0.745 106 L CB -0.841 41.248 42.059 0.050 0.000 0.894 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 V N -1.030 118.686 119.914 -0.330 0.000 2.295 107 V HA -0.322 3.799 4.120 0.001 0.000 0.246 107 V C 2.424 178.325 176.094 -0.321 0.000 1.049 107 V CA 2.185 64.269 62.300 -0.359 0.000 1.024 107 V CB -0.998 30.619 31.823 -0.344 0.000 0.648 107 V HN 0.497 nan 8.190 nan 0.000 0.447 108 T N 0.585 114.999 114.554 -0.232 0.000 2.652 108 T HA -0.164 4.187 4.350 0.001 0.000 0.267 108 T C 1.907 176.443 174.700 -0.274 0.000 1.039 108 T CA 1.733 63.719 62.100 -0.190 0.000 1.153 108 T CB -0.369 68.425 68.868 -0.124 0.000 0.863 108 T HN 0.288 nan 8.240 nan 0.000 0.428 109 L N 0.831 121.884 121.223 -0.283 0.000 2.012 109 L HA -0.156 4.184 4.340 0.001 0.000 0.210 109 L C 3.117 179.689 176.870 -0.496 0.000 1.073 109 L CA 1.416 56.087 54.840 -0.282 0.000 0.748 109 L CB -0.814 41.230 42.059 -0.026 0.000 0.891 109 L HN 0.266 nan 8.230 nan 0.000 0.431 110 A N 0.245 122.506 122.820 -0.931 0.000 1.908 110 A HA -0.252 4.068 4.320 0.001 0.000 0.218 110 A C 2.521 179.811 177.584 -0.489 0.000 1.181 110 A CA 2.263 53.669 52.037 -1.051 0.000 0.627 110 A CB -0.786 17.526 19.000 -1.148 0.000 0.818 110 A HN 0.550 nan 8.150 nan 0.000 0.445 111 S N -1.467 113.981 115.700 -0.420 0.000 2.428 111 S HA -0.153 4.318 4.470 0.001 0.000 0.230 111 S C 1.723 176.053 174.600 -0.450 0.000 1.014 111 S CA 1.212 59.182 58.200 -0.382 0.000 0.957 111 S CB -0.685 62.286 63.200 -0.382 0.000 0.784 111 S HN 0.709 nan 8.310 nan 0.000 0.499 112 H N 0.355 119.206 119.070 -0.365 0.000 2.547 112 H HA 0.385 4.942 4.556 0.001 0.000 0.272 112 H C 0.031 175.243 175.328 -0.194 0.000 0.971 112 H CA 0.589 56.435 56.048 -0.336 0.000 1.245 112 H CB 0.388 29.735 29.762 -0.691 0.000 1.440 112 H HN 0.374 nan 8.280 nan 0.000 0.540 113 L N 1.583 122.764 121.223 -0.069 0.000 2.678 113 L HA 0.220 4.561 4.340 0.001 0.000 0.250 113 L C -1.877 175.005 176.870 0.019 0.000 1.455 113 L CA -1.295 53.547 54.840 0.003 0.000 0.823 113 L CB 1.783 43.883 42.059 0.068 0.000 1.107 113 L HN -0.102 nan 8.230 nan 0.000 0.514 114 P HA -0.137 nan 4.420 nan 0.000 0.216 114 P C 1.402 178.739 177.300 0.061 0.000 1.153 114 P CA 1.292 64.392 63.100 0.000 0.000 0.858 114 P CB 0.328 32.005 31.700 -0.038 0.000 0.789 115 S N -0.443 115.285 115.700 0.046 0.000 2.406 115 S HA -0.101 4.370 4.470 0.001 0.000 0.228 115 S C 1.228 175.870 174.600 0.069 0.000 1.020 115 S CA 1.553 59.782 58.200 0.049 0.000 0.965 115 S CB -0.875 62.342 63.200 0.027 0.000 0.798 115 S HN 0.309 nan 8.310 nan 0.000 0.488 116 D N 0.135 120.590 120.400 0.092 0.000 2.346 116 D HA 0.114 4.754 4.640 0.001 0.000 0.206 116 D C 0.260 176.642 176.300 0.137 0.000 1.001 116 D CA 0.135 54.193 54.000 0.097 0.000 0.871 116 D CB -0.043 40.810 40.800 0.088 0.000 0.943 116 D HN 0.274 nan 8.370 nan 0.000 0.518 117 F N 2.836 122.793 119.950 0.012 0.000 2.659 117 F HA 0.127 4.655 4.527 0.001 0.000 0.360 117 F C 0.787 176.613 175.800 0.042 0.000 1.218 117 F CA -0.509 57.502 58.000 0.018 0.000 1.317 117 F CB -0.700 38.287 39.000 -0.022 0.000 1.697 117 F HN -0.205 nan 8.300 nan 0.000 0.637 118 T N 0.780 115.307 114.554 -0.045 0.000 2.828 118 T HA 0.240 4.590 4.350 0.001 0.000 0.290 118 T C -1.510 173.134 174.700 -0.094 0.000 1.019 118 T CA -1.611 60.472 62.100 -0.028 0.000 1.031 118 T CB 1.325 70.183 68.868 -0.016 0.000 1.001 118 T HN 0.109 nan 8.240 nan 0.000 0.531 119 P HA -0.140 nan 4.420 nan 0.000 0.216 119 P C 1.695 178.945 177.300 -0.083 0.000 1.157 119 P CA 1.900 64.978 63.100 -0.036 0.000 0.880 119 P CB -0.322 31.366 31.700 -0.020 0.000 0.791 120 A N -0.934 121.843 122.820 -0.071 0.000 1.902 120 A HA -0.156 4.164 4.320 0.001 0.000 0.217 120 A C 2.351 179.883 177.584 -0.087 0.000 1.181 120 A CA 1.832 53.828 52.037 -0.068 0.000 0.623 120 A CB -1.652 17.321 19.000 -0.045 0.000 0.818 120 A HN 0.042 nan 8.150 nan 0.000 0.443 121 V N -0.506 119.333 119.914 -0.125 0.000 2.358 121 V HA -0.284 3.837 4.120 0.001 0.000 0.246 121 V C 2.379 178.324 176.094 -0.249 0.000 1.047 121 V CA 2.253 64.457 62.300 -0.160 0.000 1.035 121 V CB -1.052 30.676 31.823 -0.159 0.000 0.658 121 V HN 0.854 nan 8.190 nan 0.000 0.452 122 H N 0.341 119.050 119.070 -0.601 0.000 2.289 122 H HA -0.231 4.326 4.556 0.001 0.000 0.296 122 H C 2.272 177.476 175.328 -0.205 0.000 1.091 122 H CA 1.689 57.341 56.048 -0.660 0.000 1.274 122 H CB 0.025 29.448 29.762 -0.565 0.000 1.364 122 H HN 0.410 nan 8.280 nan 0.000 0.490 123 A N 0.014 122.805 122.820 -0.048 0.000 1.908 123 A HA -0.189 4.131 4.320 0.001 0.000 0.218 123 A C 2.586 180.178 177.584 0.013 0.000 1.181 123 A CA 1.945 53.948 52.037 -0.056 0.000 0.627 123 A CB -0.770 18.178 19.000 -0.087 0.000 0.818 123 A HN 0.517 nan 8.150 nan 0.000 0.445 124 S N -0.298 115.406 115.700 0.006 0.000 2.368 124 S HA -0.025 4.445 4.470 0.001 0.000 0.224 124 S C 1.825 176.486 174.600 0.101 0.000 1.029 124 S CA 1.267 59.487 58.200 0.033 0.000 0.988 124 S CB -0.394 62.806 63.200 -0.000 0.000 0.838 124 S HN 0.499 nan 8.310 nan 0.000 0.462 125 L N 1.169 122.460 121.223 0.114 0.000 2.056 125 L HA -0.140 4.201 4.340 0.001 0.000 0.207 125 L C 2.419 179.439 176.870 0.251 0.000 1.078 125 L CA 1.376 56.351 54.840 0.226 0.000 0.749 125 L CB -0.578 41.625 42.059 0.239 0.000 0.901 125 L HN 0.251 nan 8.230 nan 0.000 0.433 126 D N 0.341 120.869 120.400 0.213 0.000 2.104 126 D HA -0.205 4.435 4.640 0.001 0.000 0.194 126 D C 2.147 178.517 176.300 0.116 0.000 0.994 126 D CA 1.468 55.578 54.000 0.184 0.000 0.830 126 D CB 0.152 41.068 40.800 0.194 0.000 0.959 126 D HN 0.134 nan 8.370 nan 0.000 0.452 127 K N -0.784 119.678 120.400 0.103 0.000 2.057 127 K HA -0.122 4.198 4.320 0.001 0.000 0.206 127 K C 2.172 178.825 176.600 0.089 0.000 1.050 127 K CA 0.875 57.204 56.287 0.071 0.000 0.935 127 K CB -0.401 32.133 32.500 0.058 0.000 0.715 127 K HN 0.224 nan 8.250 nan 0.000 0.439 128 F N 2.289 122.234 119.950 -0.009 0.000 2.095 128 F HA -0.176 4.352 4.527 0.001 0.000 0.298 128 F C 1.801 177.579 175.800 -0.037 0.000 1.104 128 F CA 1.344 59.325 58.000 -0.032 0.000 1.232 128 F CB -0.361 38.615 39.000 -0.040 0.000 0.987 128 F HN -0.128 nan 8.300 nan 0.000 0.475 129 L N 0.106 121.224 121.223 -0.175 0.000 2.046 129 L HA -0.191 4.149 4.340 0.001 0.000 0.208 129 L C 2.850 179.590 176.870 -0.216 0.000 1.077 129 L CA 1.167 55.834 54.840 -0.289 0.000 0.747 129 L CB -1.300 40.731 42.059 -0.046 0.000 0.896 129 L HN 0.310 nan 8.230 nan 0.000 0.432 130 A N 0.158 122.911 122.820 -0.111 0.000 1.908 130 A HA -0.291 4.029 4.320 0.001 0.000 0.218 130 A C 2.077 179.566 177.584 -0.157 0.000 1.181 130 A CA 2.272 54.249 52.037 -0.101 0.000 0.627 130 A CB -0.929 18.039 19.000 -0.053 0.000 0.818 130 A HN 0.578 nan 8.150 nan 0.000 0.445 131 N N -0.531 118.069 118.700 -0.166 0.000 2.244 131 N HA -0.108 4.633 4.740 0.001 0.000 0.183 131 N C 1.529 176.891 175.510 -0.247 0.000 1.016 131 N CA 1.165 54.114 53.050 -0.168 0.000 0.866 131 N CB -0.040 38.391 38.487 -0.094 0.000 0.980 131 N HN 0.231 nan 8.380 nan 0.000 0.430 132 V N 0.121 119.811 119.914 -0.373 0.000 2.379 132 V HA -0.144 3.977 4.120 0.001 0.000 0.245 132 V C 2.264 178.163 176.094 -0.324 0.000 1.044 132 V CA 1.393 63.459 62.300 -0.390 0.000 1.036 132 V CB -0.438 31.046 31.823 -0.565 0.000 0.664 132 V HN 0.299 nan 8.190 nan 0.000 0.453 133 S N -0.204 115.316 115.700 -0.301 0.000 2.359 133 S HA -0.234 4.236 4.470 0.001 0.000 0.224 133 S C 2.112 176.390 174.600 -0.538 0.000 1.035 133 S CA 2.130 60.092 58.200 -0.397 0.000 1.018 133 S CB -0.462 62.609 63.200 -0.215 0.000 0.876 133 S HN 0.667 nan 8.310 nan 0.000 0.448 134 T N 1.897 116.235 114.554 -0.360 0.000 2.720 134 T HA -0.071 4.280 4.350 0.001 0.000 0.268 134 T C 1.904 176.423 174.700 -0.301 0.000 1.037 134 T CA 1.250 63.164 62.100 -0.310 0.000 1.144 134 T CB -0.398 68.348 68.868 -0.203 0.000 0.864 134 T HN 0.168 nan 8.240 nan 0.000 0.444 135 V N 1.162 120.916 119.914 -0.266 0.000 2.343 135 V HA -0.092 4.029 4.120 0.001 0.000 0.247 135 V C 2.422 178.370 176.094 -0.243 0.000 1.051 135 V CA 1.189 63.363 62.300 -0.210 0.000 1.036 135 V CB -0.525 31.198 31.823 -0.166 0.000 0.654 135 V HN 0.316 nan 8.190 nan 0.000 0.451 136 L N 0.841 121.856 121.223 -0.347 0.000 2.131 136 L HA -0.108 4.233 4.340 0.001 0.000 0.210 136 L C 2.350 178.984 176.870 -0.393 0.000 1.092 136 L CA 2.580 57.188 54.840 -0.385 0.000 0.759 136 L CB -1.029 40.706 42.059 -0.540 0.000 0.903 136 L HN 0.650 nan 8.230 nan 0.000 0.435 137 T N -5.347 108.841 114.554 -0.610 0.000 3.134 137 T HA 0.060 4.411 4.350 0.001 0.000 0.260 137 T C 1.621 176.092 174.700 -0.382 0.000 1.027 137 T CA 0.444 62.077 62.100 -0.777 0.000 0.913 137 T CB -0.283 67.846 68.868 -1.232 0.000 1.046 137 T HN 0.300 nan 8.240 nan 0.000 0.553 138 S N 1.719 117.293 115.700 -0.211 0.000 2.481 138 S HA 0.055 4.526 4.470 0.001 0.000 0.231 138 S C 1.526 176.113 174.600 -0.021 0.000 0.996 138 S CA 0.094 58.225 58.200 -0.115 0.000 0.942 138 S CB -0.387 62.750 63.200 -0.105 0.000 0.768 138 S HN 0.576 nan 8.310 nan 0.000 0.520 139 K N -0.549 119.874 120.400 0.038 0.000 2.373 139 K HA 0.241 4.562 4.320 0.001 0.000 0.202 139 K C 0.464 177.132 176.600 0.114 0.000 1.025 139 K CA -0.226 56.094 56.287 0.054 0.000 1.115 139 K CB -0.016 32.472 32.500 -0.020 0.000 0.858 139 K HN 0.229 nan 8.250 nan 0.000 0.525 140 Y N 2.178 122.427 120.300 -0.085 0.000 2.207 140 Y HA -0.189 4.361 4.550 0.001 0.000 0.287 140 Y C 1.212 177.112 175.900 -0.000 0.000 1.156 140 Y CA 0.997 59.066 58.100 -0.051 0.000 1.182 140 Y CB -0.018 38.415 38.460 -0.046 0.000 0.979 140 Y HN 0.147 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.594 120.500 0.156 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535