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 1ye0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 3.035 124.273 121.223 0.025 0.000 2.700 2 L HA 0.210 4.549 4.340 -0.002 0.000 0.272 2 L C 0.961 177.841 176.870 0.017 0.000 1.176 2 L CA 0.629 55.489 54.840 0.032 0.000 0.961 2 L CB 0.356 42.448 42.059 0.054 0.000 1.249 2 L HN 0.904 nan 8.230 nan 0.000 0.487 3 S N 3.486 119.193 115.700 0.010 0.000 2.652 3 S HA 0.376 4.845 4.470 -0.002 0.000 0.270 3 S C -1.726 172.875 174.600 0.001 0.000 1.243 3 S CA -1.339 56.863 58.200 0.004 0.000 0.999 3 S CB 1.475 64.675 63.200 -0.000 0.000 0.973 3 S HN 0.331 nan 8.310 nan 0.000 0.544 4 P HA -0.153 nan 4.420 nan 0.000 0.216 4 P C 1.607 178.902 177.300 -0.008 0.000 1.157 4 P CA 2.326 65.423 63.100 -0.004 0.000 0.880 4 P CB -0.275 31.422 31.700 -0.004 0.000 0.791 5 A N -0.559 122.257 122.820 -0.008 0.000 1.933 5 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 5 A C 2.020 179.596 177.584 -0.013 0.000 1.175 5 A CA 2.050 54.081 52.037 -0.010 0.000 0.628 5 A CB -1.365 17.629 19.000 -0.010 0.000 0.814 5 A HN 0.110 nan 8.150 nan 0.000 0.444 6 D N -0.046 120.348 120.400 -0.009 0.000 2.097 6 D HA -0.128 4.510 4.640 -0.002 0.000 0.195 6 D C 1.892 178.176 176.300 -0.027 0.000 0.989 6 D CA 1.555 55.551 54.000 -0.007 0.000 0.827 6 D CB -0.261 40.545 40.800 0.011 0.000 0.966 6 D HN 0.458 nan 8.370 nan 0.000 0.456 7 K N -0.140 120.244 120.400 -0.027 0.000 2.211 7 K HA -0.024 4.295 4.320 -0.002 0.000 0.203 7 K C 2.123 178.689 176.600 -0.057 0.000 1.050 7 K CA 0.880 57.136 56.287 -0.053 0.000 0.945 7 K CB -0.115 32.365 32.500 -0.033 0.000 0.732 7 K HN -0.012 nan 8.250 nan 0.000 0.451 8 T N 0.742 115.276 114.554 -0.034 0.000 2.812 8 T HA -0.060 4.289 4.350 -0.002 0.000 0.264 8 T C 1.410 176.096 174.700 -0.024 0.000 1.042 8 T CA 1.336 63.421 62.100 -0.025 0.000 1.140 8 T CB -0.242 68.617 68.868 -0.015 0.000 0.870 8 T HN 0.321 nan 8.240 nan 0.000 0.445 9 N N 0.211 118.896 118.700 -0.025 0.000 2.216 9 N HA -0.036 4.703 4.740 -0.002 0.000 0.183 9 N C 1.819 177.318 175.510 -0.018 0.000 1.017 9 N CA 0.537 53.578 53.050 -0.016 0.000 0.861 9 N CB -0.037 38.440 38.487 -0.016 0.000 0.986 9 N HN 0.091 nan 8.380 nan 0.000 0.428 10 V N 1.993 121.866 119.914 -0.068 0.000 2.261 10 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 10 V C 2.150 178.197 176.094 -0.079 0.000 1.047 10 V CA 1.568 63.781 62.300 -0.144 0.000 1.015 10 V CB -0.352 31.240 31.823 -0.384 0.000 0.642 10 V HN 0.274 nan 8.190 nan 0.000 0.446 11 K N 0.223 120.578 120.400 -0.075 0.000 2.063 11 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 11 K C 2.287 178.916 176.600 0.048 0.000 1.048 11 K CA 1.651 57.933 56.287 -0.009 0.000 0.928 11 K CB -0.583 31.902 32.500 -0.024 0.000 0.713 11 K HN 0.483 nan 8.250 nan 0.000 0.442 12 A N 1.748 124.586 122.820 0.031 0.000 1.865 12 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 12 A C 2.470 180.095 177.584 0.067 0.000 1.191 12 A CA 2.159 54.220 52.037 0.039 0.000 0.623 12 A CB -0.724 18.291 19.000 0.026 0.000 0.826 12 A HN 0.353 nan 8.150 nan 0.000 0.444 13 A N -1.852 121.024 122.820 0.093 0.000 1.898 13 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 13 A C 2.161 179.845 177.584 0.168 0.000 1.181 13 A CA 1.244 53.362 52.037 0.135 0.000 0.620 13 A CB -0.892 18.213 19.000 0.175 0.000 0.819 13 A HN 0.814 nan 8.150 nan 0.000 0.442 14 W N 0.646 121.943 121.300 -0.005 0.000 2.358 14 W HA -0.152 4.508 4.660 -0.001 0.000 0.303 14 W C 2.182 178.706 176.519 0.009 0.000 1.208 14 W CA 1.400 58.746 57.345 0.002 0.000 1.274 14 W CB -0.342 29.086 29.460 -0.052 0.000 1.138 14 W HN 0.423 nan 8.180 nan 0.000 0.515 15 G N 0.718 109.573 108.800 0.092 0.000 2.442 15 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.219 15 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.219 15 G C 1.565 176.437 174.900 -0.046 0.000 1.141 15 G CA 0.769 45.875 45.100 0.009 0.000 0.763 15 G HN 0.069 nan 8.290 nan 0.000 0.554 16 K N 0.302 120.688 120.400 -0.023 0.000 2.148 16 K HA 0.029 4.348 4.320 -0.002 0.000 0.204 16 K C 2.586 179.155 176.600 -0.052 0.000 1.050 16 K CA 0.513 56.792 56.287 -0.014 0.000 0.942 16 K CB -0.592 31.926 32.500 0.030 0.000 0.724 16 K HN 0.303 nan 8.250 nan 0.000 0.446 17 V N 0.626 120.437 119.914 -0.171 0.000 2.343 17 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 17 V C 1.977 177.865 176.094 -0.343 0.000 1.051 17 V CA 1.746 63.874 62.300 -0.286 0.000 1.036 17 V CB -1.185 30.208 31.823 -0.717 0.000 0.654 17 V HN 0.567 nan 8.190 nan 0.000 0.451 18 G N 0.419 109.020 108.800 -0.331 0.000 2.704 18 G HA2 -0.444 3.515 3.960 -0.002 0.000 0.344 18 G HA3 -0.444 3.515 3.960 -0.002 0.000 0.344 18 G C 1.318 176.041 174.900 -0.294 0.000 1.200 18 G CA 1.413 46.364 45.100 -0.247 0.000 0.962 18 G HN 1.003 nan 8.290 nan 0.000 0.552 19 A N -1.618 121.011 122.820 -0.319 0.000 1.930 19 A HA 0.122 4.441 4.320 -0.002 0.000 0.215 19 A C 1.919 179.217 177.584 -0.477 0.000 1.176 19 A CA 1.888 53.699 52.037 -0.377 0.000 0.632 19 A CB -0.511 18.230 19.000 -0.432 0.000 0.819 19 A HN 0.745 nan 8.150 nan 0.000 0.445 20 H N 0.036 118.848 119.070 -0.430 0.000 2.567 20 H HA 0.127 4.681 4.556 -0.002 0.000 0.276 20 H C 2.210 176.893 175.328 -1.076 0.000 1.016 20 H CA 0.688 56.322 56.048 -0.690 0.000 1.186 20 H CB -0.342 28.969 29.762 -0.752 0.000 1.351 20 H HN 0.554 nan 8.280 nan 0.000 0.605 21 A N 0.722 123.129 122.820 -0.688 0.000 1.902 21 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 21 A C 2.837 180.276 177.584 -0.241 0.000 1.181 21 A CA 1.491 53.203 52.037 -0.541 0.000 0.623 21 A CB -1.008 17.776 19.000 -0.361 0.000 0.818 21 A HN 0.458 nan 8.150 nan 0.000 0.443 22 G N 0.197 108.891 108.800 -0.178 0.000 2.446 22 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 22 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 22 G C 1.441 176.309 174.900 -0.053 0.000 1.168 22 G CA 1.245 46.301 45.100 -0.073 0.000 0.771 22 G HN 0.800 nan 8.290 nan 0.000 0.551 23 E N -0.683 119.461 120.200 -0.093 0.000 2.268 23 E HA -0.086 4.263 4.350 -0.002 0.000 0.195 23 E C 1.884 178.553 176.600 0.115 0.000 0.995 23 E CA 0.553 56.954 56.400 0.002 0.000 0.836 23 E CB -0.447 29.274 29.700 0.035 0.000 0.763 23 E HN 0.737 nan 8.360 nan 0.000 0.491 24 Y N 0.216 120.444 120.300 -0.120 0.000 2.337 24 Y HA 0.070 4.618 4.550 -0.002 0.000 0.293 24 Y C 2.659 178.529 175.900 -0.050 0.000 1.123 24 Y CA -0.019 57.991 58.100 -0.150 0.000 1.201 24 Y CB -0.041 38.300 38.460 -0.199 0.000 1.011 24 Y HN 0.246 nan 8.280 nan 0.000 0.545 25 G N 0.444 109.331 108.800 0.146 0.000 2.440 25 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 25 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 25 G C 1.786 176.727 174.900 0.068 0.000 1.154 25 G CA 1.098 46.262 45.100 0.107 0.000 0.767 25 G HN 0.437 nan 8.290 nan 0.000 0.552 26 A N 0.534 123.394 122.820 0.066 0.000 1.874 26 A HA 0.115 4.434 4.320 -0.002 0.000 0.214 26 A C 2.124 179.736 177.584 0.046 0.000 1.189 26 A CA 1.768 53.842 52.037 0.061 0.000 0.615 26 A CB -0.485 18.547 19.000 0.054 0.000 0.830 26 A HN 0.440 nan 8.150 nan 0.000 0.443 27 E N 0.222 120.451 120.200 0.049 0.000 2.097 27 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 27 E C 2.051 178.648 176.600 -0.006 0.000 1.000 27 E CA 1.352 57.770 56.400 0.031 0.000 0.804 27 E CB -0.288 29.423 29.700 0.019 0.000 0.740 27 E HN 0.523 nan 8.360 nan 0.000 0.454 28 A N 1.027 123.842 122.820 -0.007 0.000 1.865 28 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 28 A C 2.245 179.761 177.584 -0.113 0.000 1.191 28 A CA 1.635 53.649 52.037 -0.038 0.000 0.623 28 A CB -0.850 18.153 19.000 0.005 0.000 0.826 28 A HN 0.346 nan 8.150 nan 0.000 0.444 29 L N -1.026 120.110 121.223 -0.145 0.000 2.046 29 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 29 L C 2.690 179.233 176.870 -0.544 0.000 1.077 29 L CA 1.774 56.368 54.840 -0.409 0.000 0.747 29 L CB -0.523 41.388 42.059 -0.246 0.000 0.896 29 L HN 0.576 nan 8.230 nan 0.000 0.432 30 E N 0.381 120.494 120.200 -0.145 0.000 2.058 30 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 30 E C 2.360 178.948 176.600 -0.020 0.000 0.997 30 E CA 1.203 57.621 56.400 0.029 0.000 0.801 30 E CB 0.102 29.872 29.700 0.117 0.000 0.746 30 E HN 0.374 nan 8.360 nan 0.000 0.450 31 R N -0.093 120.374 120.500 -0.054 0.000 2.096 31 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 31 R C 2.496 178.773 176.300 -0.039 0.000 1.127 31 R CA 1.508 57.585 56.100 -0.039 0.000 0.968 31 R CB -0.272 30.004 30.300 -0.041 0.000 0.861 31 R HN 0.317 nan 8.270 nan 0.000 0.440 32 M N -0.145 119.389 119.600 -0.109 0.000 2.086 32 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 32 M C 1.298 177.609 176.300 0.018 0.000 1.067 32 M CA 1.802 57.077 55.300 -0.042 0.000 1.116 32 M CB 0.015 32.435 32.600 -0.301 0.000 1.348 32 M HN 0.056 nan 8.290 nan 0.000 0.407 33 F N -0.037 119.951 119.950 0.062 0.000 2.259 33 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 33 F C 2.073 177.889 175.800 0.027 0.000 1.088 33 F CA 0.876 58.901 58.000 0.041 0.000 1.358 33 F CB -0.897 38.101 39.000 -0.002 0.000 1.040 33 F HN 0.110 nan 8.300 nan 0.000 0.505 34 L N -1.222 120.098 121.223 0.162 0.000 2.095 34 L HA -0.129 4.210 4.340 -0.002 0.000 0.204 34 L C 2.197 179.038 176.870 -0.050 0.000 1.080 34 L CA 1.088 55.962 54.840 0.056 0.000 0.759 34 L CB -0.372 41.701 42.059 0.024 0.000 0.914 34 L HN -0.005 nan 8.230 nan 0.000 0.439 35 S N -1.282 114.321 115.700 -0.161 0.000 2.501 35 S HA 0.147 4.616 4.470 -0.002 0.000 0.220 35 S C 0.122 174.280 174.600 -0.738 0.000 0.997 35 S CA 0.243 58.147 58.200 -0.493 0.000 0.919 35 S CB 0.175 62.926 63.200 -0.748 0.000 0.778 35 S HN 0.199 nan 8.310 nan 0.000 0.523 36 F N 0.662 120.658 119.950 0.077 0.000 2.872 36 F HA 0.349 4.875 4.527 -0.001 0.000 0.365 36 F C -2.427 173.445 175.800 0.119 0.000 1.296 36 F CA -1.853 56.197 58.000 0.084 0.000 1.199 36 F CB 1.424 40.469 39.000 0.076 0.000 1.687 36 F HN -0.080 nan 8.300 nan 0.000 0.604 37 P HA -0.162 nan 4.420 nan 0.000 0.219 37 P C 1.724 179.142 177.300 0.196 0.000 1.146 37 P CA 1.595 64.807 63.100 0.188 0.000 0.808 37 P CB -0.134 31.631 31.700 0.108 0.000 0.779 38 T N -3.078 111.594 114.554 0.198 0.000 2.849 38 T HA -0.199 4.150 4.350 -0.002 0.000 0.270 38 T C 1.751 176.587 174.700 0.226 0.000 1.066 38 T CA 2.022 64.221 62.100 0.166 0.000 1.130 38 T CB -1.937 67.021 68.868 0.151 0.000 0.864 38 T HN 0.264 nan 8.240 nan 0.000 0.481 39 T N 0.848 115.595 114.554 0.321 0.000 2.849 39 T HA -0.113 4.236 4.350 -0.002 0.000 0.270 39 T C 1.819 176.848 174.700 0.548 0.000 1.066 39 T CA 1.105 63.474 62.100 0.448 0.000 1.130 39 T CB -0.553 68.545 68.868 0.383 0.000 0.864 39 T HN 0.470 nan 8.240 nan 0.000 0.481 40 K N 1.248 121.878 120.400 0.384 0.000 2.152 40 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 40 K C 2.694 179.402 176.600 0.181 0.000 1.048 40 K CA 1.743 58.157 56.287 0.212 0.000 0.933 40 K CB -0.772 31.743 32.500 0.025 0.000 0.721 40 K HN 0.728 nan 8.250 nan 0.000 0.447 41 T N -1.231 113.363 114.554 0.067 0.000 2.848 41 T HA -0.214 4.134 4.350 -0.002 0.000 0.269 41 T C 1.471 176.028 174.700 -0.238 0.000 1.081 41 T CA 1.235 63.252 62.100 -0.138 0.000 1.125 41 T CB -0.394 68.299 68.868 -0.291 0.000 0.848 41 T HN 0.218 nan 8.240 nan 0.000 0.503 42 Y N -0.223 120.138 120.300 0.102 0.000 2.482 42 Y HA 0.429 4.978 4.550 -0.002 0.000 0.270 42 Y C 0.538 176.218 175.900 -0.367 0.000 1.152 42 Y CA -0.934 57.108 58.100 -0.095 0.000 1.292 42 Y CB 0.243 38.651 38.460 -0.086 0.000 1.070 42 Y HN 0.239 nan 8.280 nan 0.000 0.528 43 F N 0.610 120.539 119.950 -0.035 0.000 2.679 43 F HA 0.355 4.880 4.527 -0.002 0.000 0.354 43 F C -1.853 173.839 175.800 -0.179 0.000 1.423 43 F CA -2.230 55.612 58.000 -0.264 0.000 1.141 43 F CB 0.646 39.397 39.000 -0.416 0.000 1.168 43 F HN -0.110 nan 8.300 nan 0.000 0.530 44 P HA -0.112 nan 4.420 nan 0.000 0.240 44 P C 1.062 178.434 177.300 0.120 0.000 1.190 44 P CA 1.275 64.417 63.100 0.070 0.000 0.781 44 P CB -0.029 31.695 31.700 0.040 0.000 0.931 45 H N -2.882 116.186 119.070 -0.003 0.000 2.592 45 H HA 0.192 4.747 4.556 -0.002 0.000 0.265 45 H C 0.313 175.787 175.328 0.245 0.000 0.955 45 H CA -0.493 55.598 56.048 0.072 0.000 1.175 45 H CB -0.678 29.104 29.762 0.033 0.000 1.433 45 H HN -0.050 nan 8.280 nan 0.000 0.537 46 F N 2.326 122.050 119.950 -0.377 0.000 2.370 46 F HA 0.229 4.755 4.527 -0.002 0.000 0.319 46 F C 0.635 176.356 175.800 -0.131 0.000 1.129 46 F CA -1.456 56.390 58.000 -0.257 0.000 1.109 46 F CB 0.849 39.730 39.000 -0.198 0.000 1.262 46 F HN 0.043 nan 8.300 nan 0.000 0.534 47 D N 1.571 122.002 120.400 0.051 0.000 2.280 47 D HA 0.244 4.883 4.640 -0.002 0.000 0.243 47 D C -0.188 176.106 176.300 -0.011 0.000 1.129 47 D CA -0.003 53.998 54.000 0.003 0.000 0.848 47 D CB 0.498 41.284 40.800 -0.024 0.000 1.107 47 D HN 0.424 nan 8.370 nan 0.000 0.471 48 L N 2.975 124.174 121.223 -0.040 0.000 2.984 48 L HA 0.194 4.533 4.340 -0.002 0.000 0.246 48 L C 0.439 177.305 176.870 -0.006 0.000 1.268 48 L CA -0.449 54.339 54.840 -0.086 0.000 1.054 48 L CB -0.191 41.713 42.059 -0.259 0.000 1.393 48 L HN 0.290 nan 8.230 nan 0.000 0.532 49 S N -2.560 113.151 115.700 0.019 0.000 2.586 49 S HA 0.232 4.701 4.470 -0.002 0.000 0.274 49 S C -0.024 174.636 174.600 0.101 0.000 1.281 49 S CA -0.675 57.560 58.200 0.059 0.000 1.035 49 S CB 0.992 64.218 63.200 0.042 0.000 0.962 49 S HN 0.299 nan 8.310 nan 0.000 0.512 50 H N 1.408 120.493 119.070 0.025 0.000 3.223 50 H HA 0.253 4.808 4.556 -0.002 0.000 0.287 50 H C 1.683 177.025 175.328 0.023 0.000 0.910 50 H CA 1.831 57.898 56.048 0.031 0.000 1.406 50 H CB -0.548 29.228 29.762 0.023 0.000 1.377 50 H HN 1.208 nan 8.280 nan 0.000 0.556 51 G N 2.870 111.492 108.800 -0.298 0.000 2.225 51 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.254 51 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.254 51 G C 0.632 175.477 174.900 -0.091 0.000 0.988 51 G CA 0.590 45.559 45.100 -0.219 0.000 0.625 51 G HN 1.016 nan 8.290 nan 0.000 0.527 52 S N 0.422 116.094 115.700 -0.047 0.000 2.571 52 S HA 0.364 4.833 4.470 -0.002 0.000 0.298 52 S C 1.770 176.333 174.600 -0.063 0.000 1.280 52 S CA 0.891 59.064 58.200 -0.046 0.000 1.052 52 S CB 0.878 64.055 63.200 -0.038 0.000 0.799 52 S HN 1.792 nan 8.310 nan 0.000 0.501 53 A N 3.524 126.298 122.820 -0.078 0.000 2.132 53 A HA 0.107 4.426 4.320 -0.002 0.000 0.213 53 A C 2.073 179.578 177.584 -0.132 0.000 1.154 53 A CA 0.846 52.834 52.037 -0.081 0.000 0.753 53 A CB -0.422 18.538 19.000 -0.067 0.000 0.826 53 A HN 0.934 nan 8.150 nan 0.000 0.469 54 Q N -0.477 119.190 119.800 -0.221 0.000 2.187 54 Q HA -0.045 4.293 4.340 -0.002 0.000 0.199 54 Q C 1.714 177.455 176.000 -0.431 0.000 0.957 54 Q CA 1.287 56.814 55.803 -0.460 0.000 0.857 54 Q CB 0.012 28.323 28.738 -0.710 0.000 0.929 54 Q HN 0.440 nan 8.270 nan 0.000 0.453 55 V N 1.082 120.887 119.914 -0.181 0.000 2.453 55 V HA -0.200 3.918 4.120 -0.002 0.000 0.247 55 V C 2.027 178.173 176.094 0.086 0.000 1.048 55 V CA 1.406 63.739 62.300 0.055 0.000 1.049 55 V CB -0.304 31.591 31.823 0.120 0.000 0.672 55 V HN 0.251 nan 8.190 nan 0.000 0.457 56 K N 0.745 121.154 120.400 0.017 0.000 2.103 56 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 56 K C 2.273 178.895 176.600 0.036 0.000 1.052 56 K CA 1.428 57.729 56.287 0.023 0.000 0.945 56 K CB -0.845 31.651 32.500 -0.007 0.000 0.722 56 K HN 0.504 nan 8.250 nan 0.000 0.443 57 G N 0.903 109.713 108.800 0.017 0.000 2.421 57 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.216 57 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.216 57 G C 1.520 176.490 174.900 0.116 0.000 1.171 57 G CA 1.178 46.299 45.100 0.035 0.000 0.775 57 G HN 0.382 nan 8.290 nan 0.000 0.543 58 H N 0.740 119.849 119.070 0.066 0.000 2.389 58 H HA 0.047 4.602 4.556 -0.002 0.000 0.299 58 H C 2.684 178.117 175.328 0.175 0.000 1.081 58 H CA 1.662 57.831 56.048 0.202 0.000 1.345 58 H CB -0.559 29.454 29.762 0.418 0.000 1.393 58 H HN 0.227 nan 8.280 nan 0.000 0.520 59 G N 0.608 109.472 108.800 0.107 0.000 2.469 59 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.219 59 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.219 59 G C 1.744 176.656 174.900 0.020 0.000 1.150 59 G CA 0.850 45.977 45.100 0.045 0.000 0.763 59 G HN 0.385 nan 8.290 nan 0.000 0.561 60 K N 0.493 120.910 120.400 0.027 0.000 2.103 60 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 60 K C 2.469 179.088 176.600 0.030 0.000 1.052 60 K CA 0.847 57.150 56.287 0.027 0.000 0.945 60 K CB -0.155 32.358 32.500 0.022 0.000 0.722 60 K HN 0.192 nan 8.250 nan 0.000 0.443 61 K N 0.410 120.821 120.400 0.018 0.000 2.147 61 K HA -0.089 4.229 4.320 -0.002 0.000 0.205 61 K C 2.015 178.614 176.600 -0.001 0.000 1.049 61 K CA 0.994 57.296 56.287 0.025 0.000 0.936 61 K CB 0.035 32.572 32.500 0.063 0.000 0.722 61 K HN 0.014 nan 8.250 nan 0.000 0.446 62 V N 1.218 121.094 119.914 -0.063 0.000 2.346 62 V HA -0.167 3.952 4.120 -0.002 0.000 0.244 62 V C 2.391 178.531 176.094 0.075 0.000 1.037 62 V CA 1.823 64.109 62.300 -0.023 0.000 1.029 62 V CB -0.515 31.271 31.823 -0.062 0.000 0.663 62 V HN 0.291 nan 8.190 nan 0.000 0.454 63 A N -0.087 122.810 122.820 0.128 0.000 1.902 63 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 63 A C 1.946 179.678 177.584 0.247 0.000 1.181 63 A CA 2.092 54.291 52.037 0.270 0.000 0.623 63 A CB -0.668 18.473 19.000 0.236 0.000 0.818 63 A HN 0.518 nan 8.150 nan 0.000 0.443 64 D N -0.133 120.355 120.400 0.148 0.000 2.178 64 D HA -0.031 4.608 4.640 -0.002 0.000 0.201 64 D C 2.047 178.415 176.300 0.114 0.000 0.980 64 D CA 1.391 55.468 54.000 0.129 0.000 0.842 64 D CB -0.221 40.631 40.800 0.087 0.000 0.948 64 D HN 0.449 nan 8.370 nan 0.000 0.472 65 A N -0.238 122.635 122.820 0.089 0.000 2.072 65 A HA 0.043 4.361 4.320 -0.002 0.000 0.216 65 A C 2.220 179.814 177.584 0.018 0.000 1.156 65 A CA 0.335 52.407 52.037 0.058 0.000 0.701 65 A CB -0.316 18.715 19.000 0.051 0.000 0.816 65 A HN 0.188 nan 8.150 nan 0.000 0.458 66 L N -0.855 120.366 121.223 -0.003 0.000 2.131 66 L HA -0.097 4.242 4.340 -0.002 0.000 0.206 66 L C 2.703 179.416 176.870 -0.262 0.000 1.087 66 L CA 1.509 56.249 54.840 -0.167 0.000 0.767 66 L CB -0.781 41.084 42.059 -0.324 0.000 0.917 66 L HN 0.308 nan 8.230 nan 0.000 0.441 67 T N -0.507 114.013 114.554 -0.057 0.000 2.652 67 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 67 T C 1.657 176.366 174.700 0.015 0.000 1.039 67 T CA 2.017 64.160 62.100 0.071 0.000 1.153 67 T CB -0.404 68.666 68.868 0.337 0.000 0.863 67 T HN 0.267 nan 8.240 nan 0.000 0.428 68 N N 1.009 119.744 118.700 0.057 0.000 2.364 68 N HA -0.019 4.720 4.740 -0.002 0.000 0.183 68 N C 1.737 177.306 175.510 0.098 0.000 1.022 68 N CA 1.031 54.132 53.050 0.085 0.000 0.883 68 N CB -0.265 38.295 38.487 0.123 0.000 0.965 68 N HN 0.399 nan 8.380 nan 0.000 0.438 69 A N -0.501 122.355 122.820 0.060 0.000 1.929 69 A HA 0.003 4.321 4.320 -0.002 0.000 0.216 69 A C 2.276 179.924 177.584 0.106 0.000 1.176 69 A CA 1.049 53.152 52.037 0.110 0.000 0.628 69 A CB -0.588 18.471 19.000 0.099 0.000 0.816 69 A HN 0.162 nan 8.150 nan 0.000 0.444 70 V N 0.039 119.937 119.914 -0.026 0.000 2.343 70 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 70 V C 3.055 179.082 176.094 -0.112 0.000 1.051 70 V CA 1.850 64.052 62.300 -0.163 0.000 1.036 70 V CB -1.216 30.441 31.823 -0.277 0.000 0.654 70 V HN 0.592 nan 8.190 nan 0.000 0.451 71 A N -0.992 121.752 122.820 -0.125 0.000 1.940 71 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 71 A C 1.597 178.937 177.584 -0.407 0.000 1.176 71 A CA 1.543 53.425 52.037 -0.257 0.000 0.631 71 A CB -0.506 18.319 19.000 -0.291 0.000 0.814 71 A HN 0.706 nan 8.150 nan 0.000 0.446 72 H N -1.054 118.026 119.070 0.015 0.000 2.474 72 H HA 0.267 4.822 4.556 -0.002 0.000 0.250 72 H C 1.175 176.518 175.328 0.025 0.000 1.307 72 H CA -0.129 55.929 56.048 0.017 0.000 1.058 72 H CB 0.232 30.004 29.762 0.017 0.000 1.693 72 H HN 0.189 nan 8.280 nan 0.000 0.552 73 V N 0.738 120.692 119.914 0.066 0.000 2.546 73 V HA -0.234 3.885 4.120 -0.002 0.000 0.254 73 V C 1.293 177.433 176.094 0.076 0.000 1.076 73 V CA 2.112 64.455 62.300 0.072 0.000 1.087 73 V CB 0.063 31.890 31.823 0.007 0.000 0.674 73 V HN 0.561 nan 8.190 nan 0.000 0.470 74 D N -1.159 119.283 120.400 0.071 0.000 2.339 74 D HA 0.032 4.671 4.640 -0.002 0.000 0.217 74 D C 0.396 176.730 176.300 0.056 0.000 1.050 74 D CA 0.488 54.522 54.000 0.056 0.000 0.856 74 D CB 0.462 41.289 40.800 0.045 0.000 0.922 74 D HN 0.489 nan 8.370 nan 0.000 0.518 75 D N -0.019 120.426 120.400 0.075 0.000 2.914 75 D HA 0.131 4.770 4.640 -0.002 0.000 0.349 75 D C 1.503 177.822 176.300 0.033 0.000 1.540 75 D CA -0.109 53.916 54.000 0.041 0.000 0.778 75 D CB 0.160 40.977 40.800 0.028 0.000 1.213 75 D HN -0.177 nan 8.370 nan 0.000 0.451 76 M N 0.123 119.749 119.600 0.043 0.000 2.082 76 M HA -0.072 4.407 4.480 -0.002 0.000 0.258 76 M C -0.801 175.493 176.300 -0.011 0.000 1.069 76 M CA 1.898 57.214 55.300 0.026 0.000 1.102 76 M CB -1.127 31.483 32.600 0.017 0.000 1.336 76 M HN 0.099 nan 8.290 nan 0.000 0.404 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 0.658 177.943 177.300 -0.025 0.000 1.150 77 P CA 1.258 64.341 63.100 -0.028 0.000 0.843 77 P CB -0.220 31.465 31.700 -0.024 0.000 0.787 78 N N -1.063 117.622 118.700 -0.026 0.000 2.395 78 N HA 0.039 4.778 4.740 -0.002 0.000 0.175 78 N C 1.603 177.083 175.510 -0.050 0.000 1.029 78 N CA 0.925 53.953 53.050 -0.035 0.000 0.897 78 N CB -0.509 37.953 38.487 -0.041 0.000 0.991 78 N HN 0.068 nan 8.380 nan 0.000 0.441 79 A N 0.816 123.603 122.820 -0.055 0.000 2.014 79 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 79 A C 1.849 179.423 177.584 -0.016 0.000 1.163 79 A CA 0.649 52.647 52.037 -0.065 0.000 0.652 79 A CB -0.194 18.785 19.000 -0.035 0.000 0.808 79 A HN 0.159 nan 8.150 nan 0.000 0.449 80 L N -0.907 120.309 121.223 -0.012 0.000 2.769 80 L HA 0.120 4.459 4.340 -0.002 0.000 0.240 80 L C 2.087 178.957 176.870 -0.000 0.000 1.163 80 L CA 0.211 55.047 54.840 -0.005 0.000 0.962 80 L CB 0.006 42.047 42.059 -0.029 0.000 1.258 80 L HN 0.367 nan 8.230 nan 0.000 0.513 81 S N 0.959 116.657 115.700 -0.003 0.000 2.365 81 S HA -0.256 4.213 4.470 -0.002 0.000 0.225 81 S C 2.185 176.799 174.600 0.024 0.000 1.039 81 S CA 1.878 60.081 58.200 0.005 0.000 1.033 81 S CB 0.147 63.348 63.200 0.002 0.000 0.887 81 S HN 0.569 nan 8.310 nan 0.000 0.447 82 A N 0.888 123.728 122.820 0.033 0.000 1.877 82 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 82 A C 2.053 179.681 177.584 0.074 0.000 1.186 82 A CA 1.420 53.487 52.037 0.050 0.000 0.620 82 A CB -0.789 18.240 19.000 0.049 0.000 0.822 82 A HN 0.480 nan 8.150 nan 0.000 0.443 83 L N -0.254 121.024 121.223 0.092 0.000 2.083 83 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 83 L C 2.733 179.725 176.870 0.203 0.000 1.083 83 L CA 2.138 57.082 54.840 0.173 0.000 0.752 83 L CB -0.942 41.193 42.059 0.126 0.000 0.899 83 L HN 0.405 nan 8.230 nan 0.000 0.433 84 S N -1.179 114.567 115.700 0.077 0.000 2.399 84 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 84 S C 1.635 176.219 174.600 -0.027 0.000 1.022 84 S CA 1.262 59.479 58.200 0.029 0.000 0.983 84 S CB -0.125 63.067 63.200 -0.014 0.000 0.803 84 S HN 0.472 nan 8.310 nan 0.000 0.480 85 D N 0.971 121.356 120.400 -0.025 0.000 2.085 85 D HA -0.031 4.608 4.640 -0.002 0.000 0.199 85 D C 1.993 178.234 176.300 -0.099 0.000 0.981 85 D CA 0.832 54.766 54.000 -0.110 0.000 0.834 85 D CB -0.697 40.152 40.800 0.082 0.000 0.992 85 D HN 0.323 nan 8.370 nan 0.000 0.457 86 L N 0.816 122.050 121.223 0.018 0.000 2.010 86 L HA -0.284 4.055 4.340 -0.002 0.000 0.219 86 L C 2.215 179.032 176.870 -0.088 0.000 1.077 86 L CA 2.001 56.830 54.840 -0.018 0.000 0.773 86 L CB -0.495 41.562 42.059 -0.004 0.000 0.892 86 L HN 0.110 nan 8.230 nan 0.000 0.436 87 H N -0.979 118.086 119.070 -0.010 0.000 2.423 87 H HA 0.004 4.559 4.556 -0.002 0.000 0.297 87 H C 2.034 177.307 175.328 -0.090 0.000 1.075 87 H CA 1.376 57.449 56.048 0.041 0.000 1.342 87 H CB -0.288 29.613 29.762 0.232 0.000 1.395 87 H HN 0.550 nan 8.280 nan 0.000 0.530 88 A N -0.229 122.459 122.820 -0.221 0.000 1.887 88 A HA -0.055 4.264 4.320 -0.002 0.000 0.212 88 A C 1.649 178.927 177.584 -0.511 0.000 1.198 88 A CA 1.104 52.704 52.037 -0.728 0.000 0.628 88 A CB -0.346 18.130 19.000 -0.874 0.000 0.847 88 A HN 0.514 nan 8.150 nan 0.000 0.449 89 H N -1.250 117.715 119.070 -0.175 0.000 2.399 89 H HA 0.132 4.687 4.556 -0.002 0.000 0.300 89 H C 2.097 177.365 175.328 -0.101 0.000 1.048 89 H CA 1.230 57.200 56.048 -0.130 0.000 1.370 89 H CB 0.262 29.972 29.762 -0.086 0.000 1.428 89 H HN 0.352 nan 8.280 nan 0.000 0.534 90 K N 0.902 121.308 120.400 0.010 0.000 2.121 90 K HA 0.027 4.345 4.320 -0.002 0.000 0.203 90 K C 1.880 178.442 176.600 -0.063 0.000 1.041 90 K CA 0.475 56.745 56.287 -0.027 0.000 0.969 90 K CB 0.225 32.702 32.500 -0.039 0.000 0.799 90 K HN 0.165 nan 8.250 nan 0.000 0.456 91 L N 0.117 121.278 121.223 -0.103 0.000 2.095 91 L HA 0.068 4.407 4.340 -0.002 0.000 0.204 91 L C 0.709 177.568 176.870 -0.018 0.000 1.080 91 L CA 0.399 55.174 54.840 -0.109 0.000 0.759 91 L CB -0.100 41.821 42.059 -0.230 0.000 0.914 91 L HN 0.235 nan 8.230 nan 0.000 0.439 92 R N -0.155 120.334 120.500 -0.018 0.000 3.184 92 R HA -0.116 4.223 4.340 -0.002 0.000 0.257 92 R C -1.203 175.217 176.300 0.200 0.000 0.999 92 R CA -0.114 56.011 56.100 0.043 0.000 0.670 92 R CB -1.447 28.880 30.300 0.045 0.000 1.197 92 R HN 0.036 nan 8.270 nan 0.000 0.419 93 V N 1.477 121.527 119.914 0.227 0.000 2.383 93 V HA 0.112 4.231 4.120 -0.002 0.000 0.275 93 V C 0.743 176.979 176.094 0.237 0.000 1.036 93 V CA -0.462 61.851 62.300 0.023 0.000 0.889 93 V CB 1.531 33.178 31.823 -0.294 0.000 0.985 93 V HN 0.277 nan 8.190 nan 0.000 0.459 94 D N 7.477 127.990 120.400 0.189 0.000 2.434 94 D HA 0.050 4.688 4.640 -0.002 0.000 0.252 94 D C -1.562 174.821 176.300 0.140 0.000 1.185 94 D CA -1.184 52.925 54.000 0.181 0.000 0.886 94 D CB 1.930 42.847 40.800 0.195 0.000 1.148 94 D HN 0.262 nan 8.370 nan 0.000 0.483 95 P HA -0.169 nan 4.420 nan 0.000 0.222 95 P C 1.459 178.852 177.300 0.155 0.000 1.142 95 P CA 0.712 63.873 63.100 0.103 0.000 0.788 95 P CB 0.036 31.618 31.700 -0.196 0.000 0.767 96 V N -3.404 116.556 119.914 0.076 0.000 2.719 96 V HA -0.142 3.977 4.120 -0.002 0.000 0.252 96 V C 1.671 177.775 176.094 0.017 0.000 1.065 96 V CA 1.690 64.008 62.300 0.030 0.000 1.086 96 V CB -1.777 30.050 31.823 0.006 0.000 0.700 96 V HN 0.009 nan 8.190 nan 0.000 0.467 97 N N 0.541 119.251 118.700 0.018 0.000 2.289 97 N HA -0.014 4.725 4.740 -0.002 0.000 0.184 97 N C 1.480 176.911 175.510 -0.131 0.000 1.016 97 N CA 1.709 54.708 53.050 -0.086 0.000 0.872 97 N CB -0.432 37.966 38.487 -0.149 0.000 0.973 97 N HN 0.556 nan 8.380 nan 0.000 0.433 98 F N 1.450 121.342 119.950 -0.097 0.000 2.234 98 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 98 F C 2.226 177.970 175.800 -0.095 0.000 1.087 98 F CA 0.910 58.850 58.000 -0.100 0.000 1.340 98 F CB -0.172 38.751 39.000 -0.127 0.000 1.031 98 F HN 0.095 nan 8.300 nan 0.000 0.500 99 K N 0.600 121.051 120.400 0.085 0.000 2.288 99 K HA -0.075 4.244 4.320 -0.002 0.000 0.201 99 K C 1.595 178.174 176.600 -0.035 0.000 1.048 99 K CA 1.373 57.668 56.287 0.014 0.000 0.956 99 K CB -0.485 32.006 32.500 -0.015 0.000 0.746 99 K HN 0.306 nan 8.250 nan 0.000 0.461 100 L N 0.398 121.539 121.223 -0.137 0.000 2.068 100 L HA -0.049 4.290 4.340 -0.002 0.000 0.204 100 L C 2.409 179.242 176.870 -0.061 0.000 1.076 100 L CA 0.211 54.891 54.840 -0.267 0.000 0.753 100 L CB -0.564 41.148 42.059 -0.577 0.000 0.910 100 L HN 0.122 nan 8.230 nan 0.000 0.439 101 L N 0.023 121.212 121.223 -0.056 0.000 1.990 101 L HA -0.247 4.092 4.340 -0.002 0.000 0.213 101 L C 2.650 179.537 176.870 0.027 0.000 1.072 101 L CA 1.992 56.818 54.840 -0.023 0.000 0.755 101 L CB -0.689 41.339 42.059 -0.052 0.000 0.889 101 L HN 0.144 nan 8.230 nan 0.000 0.432 102 S N -1.558 114.172 115.700 0.050 0.000 2.370 102 S HA -0.300 4.169 4.470 -0.002 0.000 0.226 102 S C 1.941 176.604 174.600 0.104 0.000 1.033 102 S CA 1.499 59.743 58.200 0.074 0.000 1.011 102 S CB -0.767 62.476 63.200 0.072 0.000 0.852 102 S HN 0.794 nan 8.310 nan 0.000 0.457 103 H N 0.436 119.533 119.070 0.045 0.000 2.387 103 H HA -0.030 4.524 4.556 -0.002 0.000 0.299 103 H C 1.940 177.321 175.328 0.089 0.000 1.090 103 H CA 1.659 57.755 56.048 0.080 0.000 1.332 103 H CB -0.617 29.194 29.762 0.081 0.000 1.386 103 H HN 0.375 nan 8.280 nan 0.000 0.516 104 C N -0.106 119.165 119.300 -0.049 0.000 2.446 104 C HA 0.010 4.469 4.460 -0.002 0.000 0.279 104 C C 2.655 177.582 174.990 -0.105 0.000 1.366 104 C CA 0.215 59.170 59.018 -0.105 0.000 1.763 104 C CB -1.015 26.742 27.740 0.027 0.000 1.929 104 C HN 0.537 nan 8.230 nan 0.000 0.509 105 L N 0.509 121.712 121.223 -0.034 0.000 2.056 105 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 105 L C 2.339 179.201 176.870 -0.014 0.000 1.078 105 L CA 1.660 56.512 54.840 0.019 0.000 0.749 105 L CB -1.050 41.067 42.059 0.097 0.000 0.901 105 L HN 0.298 nan 8.230 nan 0.000 0.433 106 L N -1.940 119.270 121.223 -0.022 0.000 2.046 106 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 106 L C 2.438 179.137 176.870 -0.286 0.000 1.077 106 L CA 0.774 55.579 54.840 -0.058 0.000 0.747 106 L CB -0.453 41.645 42.059 0.064 0.000 0.896 106 L HN 0.078 nan 8.230 nan 0.000 0.432 107 V N -0.567 119.159 119.914 -0.314 0.000 2.295 107 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 107 V C 2.547 178.467 176.094 -0.290 0.000 1.049 107 V CA 2.391 64.493 62.300 -0.330 0.000 1.024 107 V CB -0.615 31.025 31.823 -0.304 0.000 0.648 107 V HN 0.482 nan 8.190 nan 0.000 0.447 108 T N 0.492 114.912 114.554 -0.222 0.000 2.607 108 T HA -0.205 4.143 4.350 -0.002 0.000 0.267 108 T C 1.873 176.381 174.700 -0.320 0.000 1.049 108 T CA 1.885 63.849 62.100 -0.227 0.000 1.162 108 T CB -0.401 68.362 68.868 -0.175 0.000 0.863 108 T HN 0.296 nan 8.240 nan 0.000 0.424 109 L N 0.627 121.694 121.223 -0.261 0.000 2.129 109 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 109 L C 2.953 179.588 176.870 -0.392 0.000 1.087 109 L CA 1.306 56.005 54.840 -0.235 0.000 0.757 109 L CB -0.662 41.409 42.059 0.019 0.000 0.896 109 L HN 0.274 nan 8.230 nan 0.000 0.434 110 A N -0.242 122.173 122.820 -0.675 0.000 1.968 110 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 110 A C 2.437 179.769 177.584 -0.421 0.000 1.169 110 A CA 1.301 52.807 52.037 -0.884 0.000 0.638 110 A CB -0.450 17.799 19.000 -1.252 0.000 0.812 110 A HN 0.376 nan 8.150 nan 0.000 0.446 111 A N -1.879 120.757 122.820 -0.307 0.000 2.167 111 A HA -0.037 4.282 4.320 -0.002 0.000 0.214 111 A C 1.764 179.186 177.584 -0.270 0.000 1.151 111 A CA 1.060 52.957 52.037 -0.234 0.000 0.735 111 A CB -0.612 18.277 19.000 -0.185 0.000 0.802 111 A HN 0.691 nan 8.150 nan 0.000 0.467 112 H N -1.541 117.333 119.070 -0.325 0.000 2.740 112 H HA 0.312 4.867 4.556 -0.002 0.000 0.265 112 H C -0.223 175.006 175.328 -0.165 0.000 0.978 112 H CA 0.215 56.093 56.048 -0.282 0.000 1.198 112 H CB 0.521 29.989 29.762 -0.490 0.000 1.467 112 H HN 0.313 nan 8.280 nan 0.000 0.511 113 L N 2.040 123.233 121.223 -0.049 0.000 2.839 113 L HA 0.228 4.567 4.340 -0.002 0.000 0.259 113 L C -1.923 174.970 176.870 0.039 0.000 1.369 113 L CA -1.362 53.489 54.840 0.018 0.000 0.845 113 L CB 1.086 43.187 42.059 0.071 0.000 1.181 113 L HN -0.084 nan 8.230 nan 0.000 0.529 114 P HA -0.213 nan 4.420 nan 0.000 0.216 114 P C 1.631 178.965 177.300 0.057 0.000 1.153 114 P CA 1.560 64.673 63.100 0.022 0.000 0.858 114 P CB 0.415 32.107 31.700 -0.013 0.000 0.789 115 A N 0.576 123.422 122.820 0.043 0.000 1.969 115 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 115 A C 1.942 179.564 177.584 0.063 0.000 1.169 115 A CA 1.463 53.527 52.037 0.044 0.000 0.635 115 A CB -0.760 18.259 19.000 0.031 0.000 0.810 115 A HN 0.249 nan 8.150 nan 0.000 0.445 116 E N -1.684 118.570 120.200 0.089 0.000 2.452 116 E HA 0.068 4.417 4.350 -0.002 0.000 0.197 116 E C -0.135 176.548 176.600 0.138 0.000 1.022 116 E CA -0.208 56.251 56.400 0.098 0.000 0.890 116 E CB -0.184 29.575 29.700 0.099 0.000 0.918 116 E HN 0.536 nan 8.360 nan 0.000 0.496 117 F N 4.269 124.225 119.950 0.011 0.000 2.660 117 F HA 0.102 4.628 4.527 -0.001 0.000 0.342 117 F C 0.549 176.369 175.800 0.034 0.000 1.195 117 F CA -0.512 57.494 58.000 0.011 0.000 1.300 117 F CB -0.185 38.793 39.000 -0.037 0.000 1.616 117 F HN -0.215 nan 8.300 nan 0.000 0.592 118 T N 0.571 115.061 114.554 -0.107 0.000 2.788 118 T HA 0.244 4.593 4.350 -0.002 0.000 0.287 118 T C -1.498 173.099 174.700 -0.171 0.000 1.007 118 T CA -1.535 60.512 62.100 -0.088 0.000 1.005 118 T CB 1.194 70.034 68.868 -0.046 0.000 1.012 118 T HN 0.100 nan 8.240 nan 0.000 0.530 119 P HA -0.178 nan 4.420 nan 0.000 0.217 119 P C 1.723 178.959 177.300 -0.108 0.000 1.162 119 P CA 2.079 65.140 63.100 -0.065 0.000 0.901 119 P CB -0.400 31.280 31.700 -0.033 0.000 0.793 120 A N -0.965 121.804 122.820 -0.084 0.000 1.877 120 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 120 A C 2.386 179.920 177.584 -0.083 0.000 1.186 120 A CA 2.006 54.000 52.037 -0.072 0.000 0.620 120 A CB -1.669 17.303 19.000 -0.047 0.000 0.822 120 A HN 0.053 nan 8.150 nan 0.000 0.443 121 V N -0.328 119.522 119.914 -0.108 0.000 2.427 121 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 121 V C 2.427 178.426 176.094 -0.159 0.000 1.051 121 V CA 2.209 64.444 62.300 -0.109 0.000 1.048 121 V CB -1.034 30.730 31.823 -0.098 0.000 0.666 121 V HN 0.857 nan 8.190 nan 0.000 0.456 122 H N 0.192 118.951 119.070 -0.518 0.000 2.387 122 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 122 H C 2.185 177.412 175.328 -0.168 0.000 1.090 122 H CA 1.272 56.959 56.048 -0.602 0.000 1.332 122 H CB 0.177 29.436 29.762 -0.840 0.000 1.386 122 H HN 0.435 nan 8.280 nan 0.000 0.516 123 A N -0.196 122.558 122.820 -0.110 0.000 2.014 123 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 123 A C 2.485 180.064 177.584 -0.008 0.000 1.163 123 A CA 1.271 53.255 52.037 -0.090 0.000 0.652 123 A CB -0.303 18.636 19.000 -0.102 0.000 0.808 123 A HN 0.429 nan 8.150 nan 0.000 0.449 124 S N -0.248 115.455 115.700 0.005 0.000 2.395 124 S HA 0.053 4.522 4.470 -0.002 0.000 0.225 124 S C 1.800 176.462 174.600 0.105 0.000 1.027 124 S CA 0.836 59.057 58.200 0.035 0.000 0.965 124 S CB -0.297 62.906 63.200 0.006 0.000 0.812 124 S HN 0.524 nan 8.310 nan 0.000 0.482 125 L N 1.278 122.585 121.223 0.141 0.000 2.005 125 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 125 L C 2.415 179.437 176.870 0.253 0.000 1.072 125 L CA 1.520 56.508 54.840 0.248 0.000 0.744 125 L CB -0.806 41.433 42.059 0.300 0.000 0.895 125 L HN 0.249 nan 8.230 nan 0.000 0.433 126 D N 0.423 120.951 120.400 0.214 0.000 2.133 126 D HA -0.220 4.419 4.640 -0.002 0.000 0.195 126 D C 2.179 178.545 176.300 0.109 0.000 0.997 126 D CA 1.518 55.618 54.000 0.167 0.000 0.840 126 D CB 0.121 41.002 40.800 0.134 0.000 0.947 126 D HN 0.110 nan 8.370 nan 0.000 0.452 127 K N -1.285 119.177 120.400 0.103 0.000 2.103 127 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 127 K C 1.993 178.654 176.600 0.102 0.000 1.052 127 K CA 0.545 56.878 56.287 0.075 0.000 0.945 127 K CB -0.228 32.308 32.500 0.061 0.000 0.722 127 K HN 0.151 nan 8.250 nan 0.000 0.443 128 F N 1.944 121.891 119.950 -0.005 0.000 2.031 128 F HA -0.184 4.342 4.527 -0.003 0.000 0.295 128 F C 1.703 177.482 175.800 -0.036 0.000 1.133 128 F CA 1.443 59.427 58.000 -0.028 0.000 1.188 128 F CB -0.574 38.407 39.000 -0.031 0.000 0.974 128 F HN -0.133 nan 8.300 nan 0.000 0.473 129 L N 0.222 121.341 121.223 -0.172 0.000 2.129 129 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 129 L C 2.701 179.454 176.870 -0.195 0.000 1.087 129 L CA 1.254 55.935 54.840 -0.265 0.000 0.757 129 L CB -1.222 40.813 42.059 -0.041 0.000 0.896 129 L HN 0.332 nan 8.230 nan 0.000 0.434 130 A N -1.453 121.304 122.820 -0.104 0.000 2.014 130 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 130 A C 2.527 180.022 177.584 -0.149 0.000 1.163 130 A CA 1.791 53.768 52.037 -0.100 0.000 0.652 130 A CB -0.413 18.556 19.000 -0.052 0.000 0.808 130 A HN 0.334 nan 8.150 nan 0.000 0.449 131 S N -0.867 114.734 115.700 -0.164 0.000 2.414 131 S HA -0.059 4.410 4.470 -0.002 0.000 0.227 131 S C 1.858 176.309 174.600 -0.248 0.000 1.022 131 S CA 1.200 59.301 58.200 -0.165 0.000 0.958 131 S CB -0.316 62.826 63.200 -0.096 0.000 0.797 131 S HN 0.266 nan 8.310 nan 0.000 0.493 132 V N 1.433 121.113 119.914 -0.389 0.000 2.343 132 V HA -0.105 4.014 4.120 -0.002 0.000 0.247 132 V C 2.517 178.432 176.094 -0.298 0.000 1.051 132 V CA 2.154 64.217 62.300 -0.396 0.000 1.036 132 V CB -0.769 30.728 31.823 -0.543 0.000 0.654 132 V HN 0.467 nan 8.190 nan 0.000 0.451 133 S N -0.839 114.692 115.700 -0.282 0.000 2.406 133 S HA -0.164 4.305 4.470 -0.002 0.000 0.228 133 S C 2.048 176.371 174.600 -0.461 0.000 1.020 133 S CA 1.622 59.604 58.200 -0.363 0.000 0.965 133 S CB -0.284 62.774 63.200 -0.237 0.000 0.798 133 S HN 0.650 nan 8.310 nan 0.000 0.488 134 T N 2.060 116.429 114.554 -0.309 0.000 2.746 134 T HA -0.044 4.304 4.350 -0.002 0.000 0.267 134 T C 1.922 176.476 174.700 -0.243 0.000 1.039 134 T CA 1.068 63.009 62.100 -0.265 0.000 1.142 134 T CB -0.329 68.433 68.868 -0.177 0.000 0.866 134 T HN 0.165 nan 8.240 nan 0.000 0.444 135 V N 1.448 121.236 119.914 -0.211 0.000 2.343 135 V HA -0.054 4.065 4.120 -0.002 0.000 0.247 135 V C 2.305 178.296 176.094 -0.171 0.000 1.051 135 V CA 1.342 63.548 62.300 -0.156 0.000 1.036 135 V CB -0.485 31.259 31.823 -0.132 0.000 0.654 135 V HN 0.467 nan 8.190 nan 0.000 0.451 136 L N -0.645 120.423 121.223 -0.258 0.000 2.622 136 L HA -0.048 4.291 4.340 -0.002 0.000 0.233 136 L C 1.897 178.618 176.870 -0.248 0.000 1.156 136 L CA 1.119 55.809 54.840 -0.251 0.000 0.866 136 L CB -0.274 41.587 42.059 -0.330 0.000 0.980 136 L HN 0.336 nan 8.230 nan 0.000 0.448 137 T N -2.302 112.063 114.554 -0.316 0.000 3.058 137 T HA 0.009 4.358 4.350 -0.002 0.000 0.278 137 T C 1.738 176.385 174.700 -0.088 0.000 0.974 137 T CA 0.652 62.553 62.100 -0.332 0.000 0.893 137 T CB 0.331 68.766 68.868 -0.721 0.000 1.138 137 T HN 0.399 nan 8.240 nan 0.000 0.529 138 S N 1.356 117.019 115.700 -0.062 0.000 2.447 138 S HA 0.031 4.500 4.470 -0.002 0.000 0.233 138 S C 1.271 175.897 174.600 0.045 0.000 1.006 138 S CA 0.695 58.878 58.200 -0.028 0.000 0.957 138 S CB -0.273 62.897 63.200 -0.050 0.000 0.773 138 S HN 0.382 nan 8.310 nan 0.000 0.507 139 K N -0.054 120.400 120.400 0.091 0.000 2.832 139 K HA 0.275 4.594 4.320 -0.002 0.000 0.211 139 K C -0.127 176.511 176.600 0.063 0.000 1.112 139 K CA -0.262 56.057 56.287 0.054 0.000 1.108 139 K CB 0.031 32.512 32.500 -0.030 0.000 0.899 139 K HN 0.393 nan 8.250 nan 0.000 0.464 140 Y N 1.823 122.096 120.300 -0.044 0.000 2.293 140 Y HA -0.178 4.371 4.550 -0.002 0.000 0.291 140 Y C 1.045 176.960 175.900 0.025 0.000 1.137 140 Y CA 0.785 58.876 58.100 -0.015 0.000 1.202 140 Y CB 0.398 38.850 38.460 -0.014 0.000 0.990 140 Y HN 0.188 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.586 120.500 0.144 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.155 56.100 0.092 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535