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 2yrs_1_I 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.946 125.185 121.223 0.027 0.000 2.477 2 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 2 L C 1.220 178.105 176.870 0.024 0.000 1.157 2 L CA 0.576 55.441 54.840 0.041 0.000 0.889 2 L CB 1.044 43.144 42.059 0.068 0.000 1.158 2 L HN 0.996 nan 8.230 nan 0.000 0.473 3 S N 3.786 119.497 115.700 0.019 0.000 2.600 3 S HA 0.284 4.754 4.470 -0.000 0.000 0.265 3 S C -1.708 172.897 174.600 0.009 0.000 1.325 3 S CA -1.189 57.017 58.200 0.010 0.000 1.002 3 S CB 1.016 64.219 63.200 0.006 0.000 0.921 3 S HN 0.395 nan 8.310 nan 0.000 0.554 4 P HA -0.097 nan 4.420 nan 0.000 0.216 4 P C 1.613 178.912 177.300 -0.003 0.000 1.150 4 P CA 2.038 65.138 63.100 -0.000 0.000 0.843 4 P CB -0.362 31.338 31.700 -0.001 0.000 0.787 5 A N 0.178 122.997 122.820 -0.002 0.000 1.883 5 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 5 A C 2.067 179.649 177.584 -0.003 0.000 1.186 5 A CA 2.274 54.309 52.037 -0.004 0.000 0.624 5 A CB -1.511 17.487 19.000 -0.004 0.000 0.822 5 A HN 0.110 nan 8.150 nan 0.000 0.444 6 D N -0.270 120.132 120.400 0.004 0.000 2.116 6 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 6 D C 1.937 178.233 176.300 -0.007 0.000 0.998 6 D CA 1.652 55.659 54.000 0.011 0.000 0.836 6 D CB -0.314 40.506 40.800 0.033 0.000 0.951 6 D HN 0.523 nan 8.370 nan 0.000 0.449 7 K N -0.097 120.297 120.400 -0.010 0.000 2.057 7 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 7 K C 2.218 178.791 176.600 -0.046 0.000 1.049 7 K CA 1.196 57.462 56.287 -0.034 0.000 0.931 7 K CB -0.105 32.385 32.500 -0.017 0.000 0.714 7 K HN 0.039 nan 8.250 nan 0.000 0.440 8 T N 1.234 115.773 114.554 -0.025 0.000 2.777 8 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 8 T C 1.527 176.217 174.700 -0.017 0.000 1.040 8 T CA 1.117 63.205 62.100 -0.019 0.000 1.141 8 T CB -0.207 68.654 68.868 -0.011 0.000 0.868 8 T HN 0.183 nan 8.240 nan 0.000 0.444 9 N N 0.950 119.641 118.700 -0.016 0.000 2.104 9 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 9 N C 1.905 177.411 175.510 -0.006 0.000 1.024 9 N CA 0.756 53.801 53.050 -0.007 0.000 0.853 9 N CB -0.638 37.846 38.487 -0.005 0.000 1.008 9 N HN 0.203 nan 8.380 nan 0.000 0.424 10 V N 1.728 121.609 119.914 -0.054 0.000 2.323 10 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 10 V C 2.121 178.183 176.094 -0.053 0.000 1.041 10 V CA 1.358 63.585 62.300 -0.122 0.000 1.025 10 V CB -0.282 31.296 31.823 -0.408 0.000 0.656 10 V HN 0.306 nan 8.190 nan 0.000 0.451 11 K N 0.683 121.046 120.400 -0.061 0.000 2.032 11 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 11 K C 2.343 178.973 176.600 0.050 0.000 1.048 11 K CA 1.609 57.900 56.287 0.006 0.000 0.927 11 K CB -0.574 31.913 32.500 -0.021 0.000 0.712 11 K HN 0.441 nan 8.250 nan 0.000 0.441 12 A N 1.939 124.775 122.820 0.028 0.000 1.859 12 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 12 A C 2.488 180.104 177.584 0.053 0.000 1.198 12 A CA 2.385 54.442 52.037 0.033 0.000 0.629 12 A CB -1.003 18.010 19.000 0.023 0.000 0.830 12 A HN 0.388 nan 8.150 nan 0.000 0.446 13 A N -2.116 120.751 122.820 0.079 0.000 1.933 13 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 13 A C 2.148 179.792 177.584 0.100 0.000 1.175 13 A CA 1.337 53.439 52.037 0.109 0.000 0.628 13 A CB -0.798 18.298 19.000 0.160 0.000 0.814 13 A HN 0.832 nan 8.150 nan 0.000 0.444 14 W N 0.576 121.863 121.300 -0.022 0.000 2.409 14 W HA -0.102 4.558 4.660 -0.000 0.000 0.299 14 W C 2.211 178.725 176.519 -0.008 0.000 1.203 14 W CA 1.420 58.753 57.345 -0.020 0.000 1.298 14 W CB -0.488 28.923 29.460 -0.081 0.000 1.127 14 W HN 0.411 nan 8.180 nan 0.000 0.528 15 G N 0.882 109.716 108.800 0.057 0.000 2.476 15 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 15 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 15 G C 1.650 176.511 174.900 -0.066 0.000 1.164 15 G CA 1.133 46.231 45.100 -0.003 0.000 0.768 15 G HN 0.049 nan 8.290 nan 0.000 0.560 16 K N 0.363 120.734 120.400 -0.049 0.000 2.103 16 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 16 K C 2.663 179.200 176.600 -0.106 0.000 1.048 16 K CA 1.114 57.373 56.287 -0.046 0.000 0.930 16 K CB -0.580 31.920 32.500 -0.001 0.000 0.716 16 K HN 0.262 nan 8.250 nan 0.000 0.444 17 V N 0.414 120.172 119.914 -0.259 0.000 2.392 17 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 17 V C 1.959 177.813 176.094 -0.400 0.000 1.059 17 V CA 1.489 63.526 62.300 -0.437 0.000 1.051 17 V CB -1.256 30.014 31.823 -0.922 0.000 0.658 17 V HN 0.638 nan 8.190 nan 0.000 0.455 18 G N 0.559 109.166 108.800 -0.322 0.000 2.672 18 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.356 18 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.356 18 G C 1.161 175.911 174.900 -0.249 0.000 1.312 18 G CA 1.230 46.210 45.100 -0.199 0.000 0.980 18 G HN 1.096 nan 8.290 nan 0.000 0.540 19 A N -1.432 121.239 122.820 -0.248 0.000 2.206 19 A HA 0.206 4.526 4.320 -0.000 0.000 0.211 19 A C 1.758 179.055 177.584 -0.478 0.000 1.158 19 A CA 1.582 53.431 52.037 -0.313 0.000 0.761 19 A CB -0.364 18.464 19.000 -0.286 0.000 0.801 19 A HN 0.690 nan 8.150 nan 0.000 0.473 20 H N -0.676 118.109 119.070 -0.474 0.000 2.547 20 H HA 0.186 4.742 4.556 -0.000 0.000 0.266 20 H C 2.292 177.054 175.328 -0.943 0.000 0.988 20 H CA 0.648 56.231 56.048 -0.774 0.000 1.147 20 H CB -0.051 28.998 29.762 -1.187 0.000 1.365 20 H HN 0.566 nan 8.280 nan 0.000 0.589 21 A N 1.020 123.509 122.820 -0.552 0.000 1.903 21 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 21 A C 2.789 180.289 177.584 -0.141 0.000 1.191 21 A CA 1.851 53.675 52.037 -0.356 0.000 0.638 21 A CB -1.148 17.780 19.000 -0.120 0.000 0.823 21 A HN 0.467 nan 8.150 nan 0.000 0.451 22 G N -1.121 107.611 108.800 -0.113 0.000 2.418 22 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 22 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 22 G C 1.471 176.362 174.900 -0.014 0.000 1.158 22 G CA 1.023 46.103 45.100 -0.034 0.000 0.771 22 G HN 0.648 nan 8.290 nan 0.000 0.545 23 E N -0.667 119.500 120.200 -0.055 0.000 2.058 23 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 23 E C 2.245 178.944 176.600 0.164 0.000 0.997 23 E CA 1.025 57.453 56.400 0.045 0.000 0.801 23 E CB -0.138 29.595 29.700 0.054 0.000 0.746 23 E HN 0.506 nan 8.360 nan 0.000 0.450 24 Y N -0.499 119.730 120.300 -0.119 0.000 2.293 24 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 24 Y C 2.376 178.248 175.900 -0.047 0.000 1.137 24 Y CA 0.997 59.000 58.100 -0.161 0.000 1.202 24 Y CB -1.135 37.181 38.460 -0.240 0.000 0.990 24 Y HN 0.100 nan 8.280 nan 0.000 0.537 25 G N -0.583 108.308 108.800 0.151 0.000 2.421 25 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 25 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 25 G C 1.888 176.828 174.900 0.067 0.000 1.143 25 G CA 0.892 46.058 45.100 0.111 0.000 0.784 25 G HN 0.431 nan 8.290 nan 0.000 0.541 26 A N 0.491 123.355 122.820 0.073 0.000 1.970 26 A HA 0.140 4.459 4.320 -0.000 0.000 0.216 26 A C 2.075 179.701 177.584 0.070 0.000 1.170 26 A CA 1.696 53.777 52.037 0.073 0.000 0.645 26 A CB -0.296 18.746 19.000 0.070 0.000 0.816 26 A HN 0.438 nan 8.150 nan 0.000 0.447 27 E N 0.251 120.498 120.200 0.079 0.000 2.077 27 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 27 E C 2.099 178.713 176.600 0.022 0.000 0.989 27 E CA 1.040 57.483 56.400 0.072 0.000 0.800 27 E CB -0.250 29.496 29.700 0.078 0.000 0.746 27 E HN 0.507 nan 8.360 nan 0.000 0.452 28 A N 1.010 123.834 122.820 0.008 0.000 1.940 28 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 28 A C 2.187 179.707 177.584 -0.105 0.000 1.176 28 A CA 1.292 53.310 52.037 -0.031 0.000 0.631 28 A CB -0.635 18.365 19.000 0.000 0.000 0.814 28 A HN 0.316 nan 8.150 nan 0.000 0.446 29 L N -0.874 120.262 121.223 -0.147 0.000 2.093 29 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 29 L C 2.625 179.187 176.870 -0.513 0.000 1.085 29 L CA 1.734 56.317 54.840 -0.428 0.000 0.755 29 L CB -0.466 41.413 42.059 -0.301 0.000 0.904 29 L HN 0.662 nan 8.230 nan 0.000 0.435 30 E N 0.607 120.750 120.200 -0.096 0.000 2.106 30 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 30 E C 2.311 178.931 176.600 0.034 0.000 0.984 30 E CA 0.901 57.355 56.400 0.090 0.000 0.806 30 E CB 0.089 29.889 29.700 0.167 0.000 0.750 30 E HN 0.373 nan 8.360 nan 0.000 0.458 31 R N 0.102 120.591 120.500 -0.019 0.000 2.075 31 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 31 R C 2.589 178.885 176.300 -0.006 0.000 1.126 31 R CA 1.671 57.760 56.100 -0.019 0.000 0.963 31 R CB -0.417 29.864 30.300 -0.032 0.000 0.858 31 R HN 0.338 nan 8.270 nan 0.000 0.435 32 M N 0.330 119.901 119.600 -0.049 0.000 2.065 32 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 32 M C 1.489 177.823 176.300 0.056 0.000 1.069 32 M CA 1.884 57.208 55.300 0.040 0.000 1.110 32 M CB -0.090 32.400 32.600 -0.183 0.000 1.328 32 M HN 0.017 nan 8.290 nan 0.000 0.405 33 F N 0.715 120.716 119.950 0.084 0.000 2.161 33 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 33 F C 2.103 177.925 175.800 0.038 0.000 1.089 33 F CA 1.239 59.273 58.000 0.057 0.000 1.282 33 F CB -1.129 37.874 39.000 0.004 0.000 1.010 33 F HN 0.183 nan 8.300 nan 0.000 0.485 34 L N -1.222 120.104 121.223 0.171 0.000 2.095 34 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 34 L C 2.251 179.081 176.870 -0.068 0.000 1.080 34 L CA 1.256 56.129 54.840 0.055 0.000 0.759 34 L CB -0.777 41.297 42.059 0.025 0.000 0.914 34 L HN -0.001 nan 8.230 nan 0.000 0.439 35 S N -0.729 114.849 115.700 -0.204 0.000 2.470 35 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 35 S C 0.292 174.423 174.600 -0.782 0.000 1.006 35 S CA 0.532 58.389 58.200 -0.571 0.000 0.934 35 S CB 0.042 62.676 63.200 -0.942 0.000 0.778 35 S HN 0.198 nan 8.310 nan 0.000 0.517 36 F N 1.312 121.314 119.950 0.087 0.000 2.622 36 F HA 0.377 4.904 4.527 -0.000 0.000 0.338 36 F C -2.174 173.706 175.800 0.134 0.000 1.334 36 F CA -2.480 55.577 58.000 0.096 0.000 1.179 36 F CB 1.044 40.096 39.000 0.088 0.000 1.471 36 F HN -0.083 nan 8.300 nan 0.000 0.576 37 P HA -0.156 nan 4.420 nan 0.000 0.219 37 P C 1.792 179.213 177.300 0.201 0.000 1.146 37 P CA 1.347 64.561 63.100 0.191 0.000 0.808 37 P CB 0.251 32.015 31.700 0.106 0.000 0.779 38 T N 0.142 114.819 114.554 0.206 0.000 2.737 38 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 38 T C 1.734 176.566 174.700 0.221 0.000 1.040 38 T CA 2.337 64.540 62.100 0.172 0.000 1.142 38 T CB -0.976 67.998 68.868 0.176 0.000 0.861 38 T HN 0.362 nan 8.240 nan 0.000 0.456 39 T N -0.324 114.429 114.554 0.332 0.000 3.025 39 T HA 0.015 4.365 4.350 -0.000 0.000 0.270 39 T C 1.638 176.672 174.700 0.555 0.000 1.126 39 T CA 0.806 63.187 62.100 0.469 0.000 1.105 39 T CB -0.277 68.843 68.868 0.420 0.000 0.884 39 T HN 0.409 nan 8.240 nan 0.000 0.522 40 K N 1.169 121.786 120.400 0.363 0.000 2.366 40 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 40 K C 2.572 179.241 176.600 0.116 0.000 1.044 40 K CA 1.285 57.693 56.287 0.203 0.000 0.973 40 K CB -0.304 32.214 32.500 0.029 0.000 0.767 40 K HN 0.669 nan 8.250 nan 0.000 0.475 41 T N -1.363 113.200 114.554 0.016 0.000 2.897 41 T HA -0.184 4.165 4.350 -0.000 0.000 0.271 41 T C 1.519 176.026 174.700 -0.322 0.000 1.084 41 T CA 1.048 63.032 62.100 -0.193 0.000 1.123 41 T CB -0.362 68.305 68.868 -0.335 0.000 0.865 41 T HN 0.181 nan 8.240 nan 0.000 0.496 42 Y N 0.078 120.395 120.300 0.030 0.000 2.523 42 Y HA 0.399 4.949 4.550 -0.000 0.000 0.279 42 Y C 0.547 176.147 175.900 -0.501 0.000 1.139 42 Y CA -0.769 57.192 58.100 -0.231 0.000 1.296 42 Y CB -0.001 38.254 38.460 -0.343 0.000 1.045 42 Y HN 0.245 nan 8.280 nan 0.000 0.538 43 F N 0.463 120.364 119.950 -0.083 0.000 2.679 43 F HA 0.349 4.876 4.527 -0.000 0.000 0.354 43 F C -1.786 173.888 175.800 -0.209 0.000 1.423 43 F CA -2.356 55.420 58.000 -0.374 0.000 1.141 43 F CB 0.547 39.051 39.000 -0.826 0.000 1.168 43 F HN -0.116 nan 8.300 nan 0.000 0.530 44 P HA -0.174 nan 4.420 nan 0.000 0.226 44 P C 1.032 178.438 177.300 0.177 0.000 1.153 44 P CA 1.494 64.662 63.100 0.113 0.000 0.777 44 P CB -0.143 31.606 31.700 0.082 0.000 0.794 45 H N -2.980 116.169 119.070 0.130 0.000 2.526 45 H HA 0.248 4.804 4.556 -0.000 0.000 0.274 45 H C -0.158 175.390 175.328 0.366 0.000 0.999 45 H CA -0.624 55.541 56.048 0.195 0.000 1.157 45 H CB -0.717 29.156 29.762 0.185 0.000 1.407 45 H HN -0.005 nan 8.280 nan 0.000 0.568 46 F N 1.888 121.654 119.950 -0.307 0.000 2.483 46 F HA 0.267 4.794 4.527 -0.000 0.000 0.329 46 F C 0.197 175.904 175.800 -0.155 0.000 1.064 46 F CA -1.734 56.110 58.000 -0.260 0.000 0.986 46 F CB 1.619 40.442 39.000 -0.295 0.000 1.218 46 F HN 0.030 nan 8.300 nan 0.000 0.484 47 D N 1.895 122.298 120.400 0.005 0.000 2.274 47 D HA 0.275 4.915 4.640 -0.000 0.000 0.239 47 D C 0.085 176.370 176.300 -0.026 0.000 1.104 47 D CA 0.014 54.001 54.000 -0.021 0.000 0.840 47 D CB 0.732 41.506 40.800 -0.043 0.000 1.100 47 D HN 0.488 nan 8.370 nan 0.000 0.477 48 L N 2.529 123.719 121.223 -0.056 0.000 2.607 48 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 48 L C 1.089 177.952 176.870 -0.012 0.000 1.123 48 L CA -0.255 54.519 54.840 -0.109 0.000 0.890 48 L CB -0.218 41.661 42.059 -0.300 0.000 1.103 48 L HN 0.435 nan 8.230 nan 0.000 0.468 49 S N -0.397 115.304 115.700 0.003 0.000 2.558 49 S HA -0.127 4.343 4.470 -0.000 0.000 0.287 49 S C 0.382 175.025 174.600 0.071 0.000 1.321 49 S CA -0.315 57.909 58.200 0.040 0.000 1.048 49 S CB 0.122 63.334 63.200 0.021 0.000 0.844 49 S HN 0.349 nan 8.310 nan 0.000 0.512 50 H N 2.435 121.522 119.070 0.029 0.000 3.157 50 H HA 0.196 4.752 4.556 -0.000 0.000 0.299 50 H C 1.565 176.911 175.328 0.031 0.000 0.961 50 H CA 1.586 57.657 56.048 0.039 0.000 1.428 50 H CB -0.281 29.500 29.762 0.031 0.000 1.459 50 H HN 1.186 nan 8.280 nan 0.000 0.566 51 G N 3.385 111.893 108.800 -0.488 0.000 2.232 51 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.226 51 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.226 51 G C 0.406 175.208 174.900 -0.163 0.000 0.996 51 G CA 0.338 45.199 45.100 -0.399 0.000 0.626 51 G HN 1.000 nan 8.290 nan 0.000 0.509 52 S N 0.892 116.533 115.700 -0.098 0.000 2.561 52 S HA 0.482 4.952 4.470 -0.000 0.000 0.294 52 S C 1.845 176.399 174.600 -0.075 0.000 1.294 52 S CA 0.767 58.923 58.200 -0.073 0.000 1.055 52 S CB 1.445 64.608 63.200 -0.061 0.000 0.819 52 S HN 1.895 nan 8.310 nan 0.000 0.503 53 A N 2.909 125.680 122.820 -0.082 0.000 1.940 53 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 53 A C 2.330 179.853 177.584 -0.102 0.000 1.176 53 A CA 1.896 53.887 52.037 -0.076 0.000 0.631 53 A CB -1.060 17.897 19.000 -0.070 0.000 0.814 53 A HN 0.970 nan 8.150 nan 0.000 0.446 54 Q N -0.714 118.969 119.800 -0.195 0.000 2.124 54 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 54 Q C 2.028 177.911 176.000 -0.194 0.000 0.977 54 Q CA 1.729 57.298 55.803 -0.389 0.000 0.850 54 Q CB -0.175 28.105 28.738 -0.763 0.000 0.901 54 Q HN 0.480 nan 8.270 nan 0.000 0.429 55 V N 0.541 120.447 119.914 -0.013 0.000 2.379 55 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 55 V C 1.937 178.124 176.094 0.154 0.000 1.044 55 V CA 1.804 64.221 62.300 0.195 0.000 1.036 55 V CB -0.315 31.632 31.823 0.207 0.000 0.664 55 V HN 0.281 nan 8.190 nan 0.000 0.453 56 K N 0.377 120.812 120.400 0.058 0.000 2.057 56 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 56 K C 2.214 178.849 176.600 0.058 0.000 1.049 56 K CA 1.499 57.812 56.287 0.042 0.000 0.931 56 K CB -0.703 31.797 32.500 -0.000 0.000 0.714 56 K HN 0.541 nan 8.250 nan 0.000 0.440 57 G N 0.177 109.010 108.800 0.055 0.000 2.433 57 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 57 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 57 G C 1.325 176.316 174.900 0.152 0.000 1.186 57 G CA 1.195 46.339 45.100 0.073 0.000 0.779 57 G HN 0.323 nan 8.290 nan 0.000 0.543 58 H N 0.886 120.045 119.070 0.149 0.000 2.387 58 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 58 H C 2.686 178.129 175.328 0.192 0.000 1.099 58 H CA 1.817 58.021 56.048 0.261 0.000 1.315 58 H CB -0.570 29.494 29.762 0.505 0.000 1.380 58 H HN 0.258 nan 8.280 nan 0.000 0.513 59 G N 0.130 108.966 108.800 0.061 0.000 2.418 59 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 59 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 59 G C 1.729 176.632 174.900 0.004 0.000 1.158 59 G CA 0.802 45.912 45.100 0.016 0.000 0.771 59 G HN 0.446 nan 8.290 nan 0.000 0.545 60 K N 0.509 120.922 120.400 0.022 0.000 2.025 60 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 60 K C 2.483 179.098 176.600 0.025 0.000 1.049 60 K CA 1.286 57.588 56.287 0.026 0.000 0.933 60 K CB -0.163 32.353 32.500 0.027 0.000 0.714 60 K HN 0.210 nan 8.250 nan 0.000 0.438 61 K N 0.268 120.672 120.400 0.008 0.000 2.002 61 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 61 K C 2.062 178.652 176.600 -0.017 0.000 1.048 61 K CA 1.552 57.848 56.287 0.014 0.000 0.930 61 K CB -0.222 32.307 32.500 0.049 0.000 0.714 61 K HN -0.033 nan 8.250 nan 0.000 0.438 62 V N 1.656 121.493 119.914 -0.129 0.000 2.250 62 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 62 V C 2.404 178.525 176.094 0.045 0.000 1.060 62 V CA 2.274 64.537 62.300 -0.060 0.000 1.030 62 V CB -0.823 30.933 31.823 -0.112 0.000 0.643 62 V HN 0.433 nan 8.190 nan 0.000 0.445 63 A N -0.430 122.442 122.820 0.087 0.000 1.898 63 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 63 A C 1.974 179.685 177.584 0.212 0.000 1.181 63 A CA 1.876 54.041 52.037 0.213 0.000 0.620 63 A CB -0.647 18.475 19.000 0.204 0.000 0.819 63 A HN 0.549 nan 8.150 nan 0.000 0.442 64 D N 0.334 120.813 120.400 0.132 0.000 2.104 64 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 64 D C 2.218 178.574 176.300 0.092 0.000 0.994 64 D CA 1.683 55.753 54.000 0.117 0.000 0.830 64 D CB -0.488 40.361 40.800 0.083 0.000 0.959 64 D HN 0.421 nan 8.370 nan 0.000 0.452 65 A N 0.435 123.296 122.820 0.068 0.000 1.908 65 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 65 A C 2.074 179.661 177.584 0.004 0.000 1.181 65 A CA 0.966 53.029 52.037 0.043 0.000 0.627 65 A CB -0.559 18.468 19.000 0.045 0.000 0.818 65 A HN 0.151 nan 8.150 nan 0.000 0.445 66 L N -0.187 121.020 121.223 -0.027 0.000 2.056 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 66 L C 2.678 179.346 176.870 -0.338 0.000 1.078 66 L CA 2.360 57.094 54.840 -0.175 0.000 0.749 66 L CB -1.579 40.323 42.059 -0.261 0.000 0.901 66 L HN 0.399 nan 8.230 nan 0.000 0.433 67 T N -0.617 113.830 114.554 -0.179 0.000 2.684 67 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 67 T C 1.747 176.435 174.700 -0.020 0.000 1.036 67 T CA 1.649 63.708 62.100 -0.068 0.000 1.148 67 T CB -0.317 68.731 68.868 0.299 0.000 0.863 67 T HN 0.268 nan 8.240 nan 0.000 0.436 68 N N 1.434 120.169 118.700 0.057 0.000 2.094 68 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 68 N C 1.917 177.528 175.510 0.168 0.000 1.023 68 N CA 1.671 54.809 53.050 0.146 0.000 0.857 68 N CB -0.550 38.007 38.487 0.117 0.000 1.013 68 N HN 0.386 nan 8.380 nan 0.000 0.426 69 A N -0.165 122.697 122.820 0.070 0.000 1.908 69 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 69 A C 2.454 180.118 177.584 0.133 0.000 1.181 69 A CA 1.831 53.938 52.037 0.118 0.000 0.627 69 A CB -0.928 18.134 19.000 0.103 0.000 0.818 69 A HN 0.193 nan 8.150 nan 0.000 0.445 70 V N -0.373 119.511 119.914 -0.050 0.000 2.358 70 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 70 V C 3.009 179.029 176.094 -0.124 0.000 1.047 70 V CA 1.845 64.015 62.300 -0.216 0.000 1.035 70 V CB -1.139 30.421 31.823 -0.440 0.000 0.658 70 V HN 0.612 nan 8.190 nan 0.000 0.452 71 A N -1.392 121.358 122.820 -0.117 0.000 2.015 71 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 71 A C 1.594 178.901 177.584 -0.462 0.000 1.163 71 A CA 1.228 53.114 52.037 -0.251 0.000 0.646 71 A CB -0.453 18.395 19.000 -0.253 0.000 0.806 71 A HN 0.705 nan 8.150 nan 0.000 0.448 72 H N -1.098 117.974 119.070 0.004 0.000 2.502 72 H HA 0.212 4.768 4.556 -0.000 0.000 0.268 72 H C 1.292 176.634 175.328 0.024 0.000 1.177 72 H CA 0.238 56.293 56.048 0.012 0.000 0.961 72 H CB 0.296 30.064 29.762 0.010 0.000 1.737 72 H HN 0.237 nan 8.280 nan 0.000 0.569 73 V N 0.379 120.329 119.914 0.059 0.000 2.594 73 V HA -0.167 3.953 4.120 -0.000 0.000 0.253 73 V C 1.309 177.449 176.094 0.077 0.000 1.069 73 V CA 1.906 64.260 62.300 0.090 0.000 1.082 73 V CB 0.144 31.992 31.823 0.042 0.000 0.680 73 V HN 0.362 nan 8.190 nan 0.000 0.469 74 D N -0.631 119.802 120.400 0.055 0.000 2.339 74 D HA 0.053 4.692 4.640 -0.000 0.000 0.217 74 D C 0.493 176.824 176.300 0.052 0.000 1.050 74 D CA 0.627 54.654 54.000 0.044 0.000 0.856 74 D CB 0.436 41.253 40.800 0.027 0.000 0.922 74 D HN 0.565 nan 8.370 nan 0.000 0.518 75 D N -0.223 120.226 120.400 0.081 0.000 2.819 75 D HA 0.148 4.788 4.640 -0.000 0.000 0.326 75 D C 1.437 177.772 176.300 0.059 0.000 1.408 75 D CA -0.127 53.917 54.000 0.073 0.000 0.811 75 D CB 0.134 41.002 40.800 0.114 0.000 1.148 75 D HN -0.154 nan 8.370 nan 0.000 0.457 76 M N 0.201 119.830 119.600 0.048 0.000 2.108 76 M HA -0.011 4.469 4.480 -0.000 0.000 0.261 76 M C -0.983 175.305 176.300 -0.020 0.000 1.066 76 M CA 1.859 57.172 55.300 0.022 0.000 1.107 76 M CB -0.466 32.133 32.600 -0.001 0.000 1.356 76 M HN 0.049 nan 8.290 nan 0.000 0.406 77 P HA -0.105 nan 4.420 nan 0.000 0.218 77 P C 0.147 177.427 177.300 -0.032 0.000 1.148 77 P CA 1.424 64.503 63.100 -0.036 0.000 0.822 77 P CB -0.248 31.434 31.700 -0.030 0.000 0.784 78 N N -0.534 118.147 118.700 -0.030 0.000 2.251 78 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 78 N C 1.811 177.274 175.510 -0.078 0.000 1.019 78 N CA 0.980 54.004 53.050 -0.042 0.000 0.862 78 N CB -0.967 37.499 38.487 -0.034 0.000 0.992 78 N HN -0.018 nan 8.380 nan 0.000 0.429 79 A N 0.989 123.743 122.820 -0.110 0.000 1.883 79 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 79 A C 1.703 179.225 177.584 -0.105 0.000 1.186 79 A CA 1.205 53.124 52.037 -0.196 0.000 0.624 79 A CB -0.716 18.164 19.000 -0.201 0.000 0.822 79 A HN 0.255 nan 8.150 nan 0.000 0.444 80 L N -0.251 120.936 121.223 -0.060 0.000 2.685 80 L HA 0.092 4.432 4.340 -0.000 0.000 0.233 80 L C 2.188 179.044 176.870 -0.023 0.000 1.173 80 L CA 0.320 55.136 54.840 -0.039 0.000 0.961 80 L CB -0.005 42.022 42.059 -0.053 0.000 1.217 80 L HN 0.457 nan 8.230 nan 0.000 0.478 81 S N 0.968 116.653 115.700 -0.026 0.000 2.365 81 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 81 S C 2.159 176.768 174.600 0.015 0.000 1.039 81 S CA 1.803 59.998 58.200 -0.009 0.000 1.033 81 S CB 0.129 63.322 63.200 -0.011 0.000 0.887 81 S HN 0.551 nan 8.310 nan 0.000 0.447 82 A N 0.302 123.136 122.820 0.022 0.000 2.014 82 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 82 A C 2.016 179.642 177.584 0.070 0.000 1.163 82 A CA 1.034 53.096 52.037 0.041 0.000 0.652 82 A CB -0.470 18.552 19.000 0.036 0.000 0.808 82 A HN 0.515 nan 8.150 nan 0.000 0.449 83 L N 0.221 121.495 121.223 0.084 0.000 2.209 83 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 83 L C 2.768 179.769 176.870 0.218 0.000 1.094 83 L CA 2.141 57.085 54.840 0.174 0.000 0.790 83 L CB -0.419 41.721 42.059 0.135 0.000 0.932 83 L HN 0.512 nan 8.230 nan 0.000 0.447 84 S N -2.144 113.602 115.700 0.077 0.000 2.436 84 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 84 S C 1.716 176.320 174.600 0.006 0.000 1.014 84 S CA 0.943 59.167 58.200 0.041 0.000 0.950 84 S CB -0.467 62.713 63.200 -0.034 0.000 0.784 84 S HN 0.446 nan 8.310 nan 0.000 0.504 85 D N 1.489 121.885 120.400 -0.007 0.000 2.078 85 D HA -0.096 4.544 4.640 -0.000 0.000 0.193 85 D C 1.922 178.177 176.300 -0.075 0.000 0.990 85 D CA 1.195 55.161 54.000 -0.057 0.000 0.827 85 D CB -0.346 40.489 40.800 0.058 0.000 0.975 85 D HN 0.258 nan 8.370 nan 0.000 0.451 86 L N 0.040 121.276 121.223 0.021 0.000 2.021 86 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 86 L C 1.930 178.740 176.870 -0.099 0.000 1.074 86 L CA 2.046 56.875 54.840 -0.019 0.000 0.760 86 L CB -0.702 41.357 42.059 -0.000 0.000 0.889 86 L HN 0.230 nan 8.230 nan 0.000 0.433 87 H N -1.124 117.948 119.070 0.003 0.000 2.333 87 H HA 0.088 4.644 4.556 -0.000 0.000 0.302 87 H C 2.161 177.414 175.328 -0.124 0.000 1.075 87 H CA 1.406 57.494 56.048 0.067 0.000 1.348 87 H CB -0.351 29.558 29.762 0.245 0.000 1.393 87 H HN 0.487 nan 8.280 nan 0.000 0.509 88 A N 0.350 123.082 122.820 -0.148 0.000 1.933 88 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 88 A C 1.324 178.577 177.584 -0.552 0.000 1.175 88 A CA 1.814 53.475 52.037 -0.628 0.000 0.628 88 A CB -0.209 18.439 19.000 -0.587 0.000 0.814 88 A HN 0.488 nan 8.150 nan 0.000 0.444 89 H N -2.498 116.491 119.070 -0.135 0.000 2.750 89 H HA 0.248 4.804 4.556 -0.000 0.000 0.263 89 H C 1.646 176.911 175.328 -0.105 0.000 0.964 89 H CA 0.816 56.796 56.048 -0.113 0.000 1.205 89 H CB 0.428 30.152 29.762 -0.064 0.000 1.454 89 H HN 0.372 nan 8.280 nan 0.000 0.503 90 K N 0.749 121.126 120.400 -0.039 0.000 2.363 90 K HA 0.189 4.509 4.320 -0.000 0.000 0.215 90 K C 1.977 178.519 176.600 -0.097 0.000 1.179 90 K CA 0.037 56.291 56.287 -0.056 0.000 0.856 90 K CB 0.254 32.723 32.500 -0.052 0.000 1.371 90 K HN 0.073 nan 8.250 nan 0.000 0.455 91 L N 1.007 122.144 121.223 -0.145 0.000 2.056 91 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 91 L C 0.387 177.211 176.870 -0.076 0.000 1.078 91 L CA 0.703 55.454 54.840 -0.148 0.000 0.749 91 L CB -0.418 41.479 42.059 -0.271 0.000 0.901 91 L HN 0.220 nan 8.230 nan 0.000 0.433 92 R N -0.343 120.086 120.500 -0.118 0.000 3.225 92 R HA -0.142 4.198 4.340 -0.000 0.000 0.245 92 R C -0.629 175.714 176.300 0.072 0.000 0.928 92 R CA -0.007 56.001 56.100 -0.154 0.000 0.632 92 R CB -2.320 27.884 30.300 -0.159 0.000 1.038 92 R HN 0.050 nan 8.270 nan 0.000 0.461 93 V N 1.302 121.274 119.914 0.096 0.000 2.485 93 V HA -0.041 4.079 4.120 -0.000 0.000 0.287 93 V C 1.277 177.545 176.094 0.289 0.000 1.022 93 V CA -0.054 62.147 62.300 -0.165 0.000 1.067 93 V CB 0.855 32.491 31.823 -0.312 0.000 0.967 93 V HN 0.341 nan 8.190 nan 0.000 0.479 94 D N 6.737 127.276 120.400 0.232 0.000 2.525 94 D HA -0.007 4.633 4.640 -0.000 0.000 0.235 94 D C -1.514 174.937 176.300 0.252 0.000 1.137 94 D CA -1.010 53.162 54.000 0.286 0.000 0.868 94 D CB 1.701 42.654 40.800 0.254 0.000 1.180 94 D HN 0.276 nan 8.370 nan 0.000 0.465 95 P HA -0.169 nan 4.420 nan 0.000 0.217 95 P C 1.462 178.844 177.300 0.137 0.000 1.148 95 P CA 0.587 63.719 63.100 0.053 0.000 0.834 95 P CB 0.287 31.914 31.700 -0.121 0.000 0.783 96 V N -0.666 119.305 119.914 0.096 0.000 2.568 96 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 96 V C 1.637 177.744 176.094 0.022 0.000 1.072 96 V CA 2.047 64.379 62.300 0.052 0.000 1.084 96 V CB -1.412 30.437 31.823 0.043 0.000 0.676 96 V HN 0.224 nan 8.190 nan 0.000 0.469 97 N N -0.490 118.223 118.700 0.022 0.000 2.409 97 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 97 N C 1.521 176.881 175.510 -0.250 0.000 1.032 97 N CA 0.724 53.700 53.050 -0.123 0.000 0.898 97 N CB -0.232 38.155 38.487 -0.167 0.000 0.971 97 N HN 0.409 nan 8.380 nan 0.000 0.441 98 F N 1.837 121.718 119.950 -0.115 0.000 2.161 98 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 98 F C 2.309 178.042 175.800 -0.113 0.000 1.089 98 F CA 1.029 58.954 58.000 -0.125 0.000 1.282 98 F CB -0.204 38.693 39.000 -0.172 0.000 1.010 98 F HN 0.106 nan 8.300 nan 0.000 0.485 99 K N 0.656 121.071 120.400 0.025 0.000 2.296 99 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 99 K C 1.652 178.196 176.600 -0.093 0.000 1.048 99 K CA 1.084 57.359 56.287 -0.019 0.000 0.966 99 K CB -0.362 32.122 32.500 -0.027 0.000 0.754 99 K HN 0.336 nan 8.250 nan 0.000 0.466 100 L N 0.946 122.043 121.223 -0.209 0.000 2.095 100 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 100 L C 2.566 179.339 176.870 -0.161 0.000 1.080 100 L CA 0.425 55.022 54.840 -0.405 0.000 0.759 100 L CB -0.464 41.169 42.059 -0.711 0.000 0.914 100 L HN 0.182 nan 8.230 nan 0.000 0.439 101 L N -0.366 120.777 121.223 -0.134 0.000 2.017 101 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 101 L C 2.690 179.550 176.870 -0.017 0.000 1.073 101 L CA 1.471 56.261 54.840 -0.084 0.000 0.745 101 L CB -0.141 41.830 42.059 -0.146 0.000 0.894 101 L HN 0.269 nan 8.230 nan 0.000 0.432 102 S N -0.983 114.720 115.700 0.005 0.000 2.372 102 S HA -0.315 4.155 4.470 -0.000 0.000 0.227 102 S C 1.847 176.505 174.600 0.096 0.000 1.044 102 S CA 1.643 59.876 58.200 0.054 0.000 1.050 102 S CB -0.725 62.509 63.200 0.056 0.000 0.901 102 S HN 0.615 nan 8.310 nan 0.000 0.447 103 H N 0.029 119.114 119.070 0.024 0.000 2.353 103 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 103 H C 2.100 177.475 175.328 0.078 0.000 1.103 103 H CA 1.875 57.962 56.048 0.065 0.000 1.293 103 H CB -0.339 29.460 29.762 0.061 0.000 1.372 103 H HN 0.427 nan 8.280 nan 0.000 0.501 104 C N 0.616 119.862 119.300 -0.090 0.000 2.457 104 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 104 C C 2.901 177.831 174.990 -0.100 0.000 1.309 104 C CA -0.023 58.923 59.018 -0.120 0.000 1.735 104 C CB -0.957 26.787 27.740 0.006 0.000 1.992 104 C HN 0.475 nan 8.230 nan 0.000 0.493 105 L N 0.181 121.388 121.223 -0.028 0.000 1.989 105 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 105 L C 2.402 179.284 176.870 0.019 0.000 1.071 105 L CA 1.654 56.516 54.840 0.037 0.000 0.749 105 L CB -1.587 40.538 42.059 0.110 0.000 0.890 105 L HN 0.190 nan 8.230 nan 0.000 0.431 106 L N -1.047 120.183 121.223 0.011 0.000 2.013 106 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 106 L C 2.579 179.297 176.870 -0.253 0.000 1.073 106 L CA 1.450 56.284 54.840 -0.010 0.000 0.753 106 L CB -0.848 41.251 42.059 0.067 0.000 0.890 106 L HN 0.031 nan 8.230 nan 0.000 0.432 107 V N -1.130 118.602 119.914 -0.304 0.000 2.295 107 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 107 V C 2.436 178.340 176.094 -0.317 0.000 1.049 107 V CA 2.189 64.276 62.300 -0.355 0.000 1.024 107 V CB -0.947 30.663 31.823 -0.355 0.000 0.648 107 V HN 0.506 nan 8.190 nan 0.000 0.447 108 T N 0.423 114.847 114.554 -0.217 0.000 2.684 108 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 108 T C 1.872 176.441 174.700 -0.218 0.000 1.036 108 T CA 1.538 63.541 62.100 -0.162 0.000 1.148 108 T CB -0.352 68.451 68.868 -0.108 0.000 0.863 108 T HN 0.139 nan 8.240 nan 0.000 0.436 109 L N 1.166 122.252 121.223 -0.229 0.000 2.046 109 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 109 L C 2.835 179.446 176.870 -0.432 0.000 1.077 109 L CA 1.571 56.281 54.840 -0.218 0.000 0.747 109 L CB -1.558 40.501 42.059 0.000 0.000 0.896 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N -0.535 121.740 122.820 -0.908 0.000 1.892 110 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 110 A C 2.430 179.675 177.584 -0.565 0.000 1.188 110 A CA 2.022 53.308 52.037 -1.253 0.000 0.631 110 A CB -0.964 17.175 19.000 -1.436 0.000 0.822 110 A HN 0.404 nan 8.150 nan 0.000 0.447 111 A N -2.272 120.277 122.820 -0.452 0.000 2.125 111 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 111 A C 1.840 179.119 177.584 -0.507 0.000 1.156 111 A CA 1.545 53.330 52.037 -0.421 0.000 0.671 111 A CB -0.604 18.144 19.000 -0.419 0.000 0.794 111 A HN 0.723 nan 8.150 nan 0.000 0.459 112 H N -2.014 116.832 119.070 -0.374 0.000 3.241 112 H HA 0.316 4.872 4.556 -0.000 0.000 0.260 112 H C -0.249 174.953 175.328 -0.210 0.000 1.084 112 H CA 0.021 55.852 56.048 -0.360 0.000 1.203 112 H CB 0.559 29.896 29.762 -0.710 0.000 1.524 112 H HN 0.274 nan 8.280 nan 0.000 0.521 113 L N 3.349 124.528 121.223 -0.074 0.000 2.679 113 L HA 0.211 4.551 4.340 -0.000 0.000 0.238 113 L C -1.695 175.193 176.870 0.031 0.000 1.330 113 L CA -1.240 53.607 54.840 0.012 0.000 0.935 113 L CB 1.084 43.197 42.059 0.089 0.000 1.243 113 L HN -0.084 nan 8.230 nan 0.000 0.484 114 P HA -0.240 nan 4.420 nan 0.000 0.216 114 P C 1.429 178.763 177.300 0.057 0.000 1.154 114 P CA 1.682 64.791 63.100 0.014 0.000 0.865 114 P CB 0.513 32.202 31.700 -0.019 0.000 0.789 115 A N -0.307 122.541 122.820 0.047 0.000 1.970 115 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 115 A C 1.957 179.580 177.584 0.065 0.000 1.170 115 A CA 1.408 53.474 52.037 0.047 0.000 0.645 115 A CB -0.765 18.253 19.000 0.030 0.000 0.816 115 A HN 0.150 nan 8.150 nan 0.000 0.447 116 E N -1.567 118.687 120.200 0.090 0.000 2.364 116 E HA 0.158 4.508 4.350 -0.000 0.000 0.196 116 E C 0.232 176.909 176.600 0.128 0.000 0.990 116 E CA -0.123 56.333 56.400 0.092 0.000 0.886 116 E CB -0.080 29.675 29.700 0.092 0.000 0.866 116 E HN 0.503 nan 8.360 nan 0.000 0.493 117 F N 2.313 122.272 119.950 0.014 0.000 2.666 117 F HA 0.139 4.665 4.527 -0.000 0.000 0.362 117 F C 0.117 175.946 175.800 0.049 0.000 1.190 117 F CA 0.133 58.145 58.000 0.020 0.000 1.328 117 F CB -0.322 38.668 39.000 -0.017 0.000 1.682 117 F HN -0.259 nan 8.300 nan 0.000 0.623 118 T N 3.625 118.109 114.554 -0.118 0.000 2.868 118 T HA 0.102 4.452 4.350 -0.000 0.000 0.292 118 T C -1.217 173.367 174.700 -0.195 0.000 1.028 118 T CA -1.102 60.943 62.100 -0.093 0.000 1.059 118 T CB 1.385 70.225 68.868 -0.046 0.000 0.991 118 T HN 0.160 nan 8.240 nan 0.000 0.531 119 P HA -0.102 nan 4.420 nan 0.000 0.216 119 P C 1.147 178.370 177.300 -0.128 0.000 1.153 119 P CA 1.058 64.090 63.100 -0.114 0.000 0.858 119 P CB 0.020 31.677 31.700 -0.071 0.000 0.789 120 A N -0.796 121.968 122.820 -0.093 0.000 1.930 120 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 120 A C 2.348 179.887 177.584 -0.075 0.000 1.175 120 A CA 1.539 53.533 52.037 -0.072 0.000 0.627 120 A CB -1.586 17.387 19.000 -0.045 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.403 119.447 119.914 -0.108 0.000 2.343 121 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 121 V C 2.401 178.416 176.094 -0.131 0.000 1.051 121 V CA 2.325 64.564 62.300 -0.101 0.000 1.036 121 V CB -1.066 30.703 31.823 -0.090 0.000 0.654 121 V HN 0.862 nan 8.190 nan 0.000 0.451 122 H N 0.268 119.042 119.070 -0.493 0.000 2.290 122 H HA -0.207 4.349 4.556 -0.000 0.000 0.298 122 H C 2.259 177.496 175.328 -0.152 0.000 1.087 122 H CA 1.640 57.360 56.048 -0.547 0.000 1.291 122 H CB 0.016 29.341 29.762 -0.729 0.000 1.369 122 H HN 0.407 nan 8.280 nan 0.000 0.492 123 A N 0.003 122.818 122.820 -0.009 0.000 1.902 123 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 123 A C 2.589 180.203 177.584 0.050 0.000 1.181 123 A CA 1.827 53.850 52.037 -0.022 0.000 0.623 123 A CB -0.803 18.155 19.000 -0.070 0.000 0.818 123 A HN 0.505 nan 8.150 nan 0.000 0.443 124 S N -0.265 115.461 115.700 0.044 0.000 2.356 124 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 124 S C 1.843 176.530 174.600 0.146 0.000 1.032 124 S CA 1.465 59.706 58.200 0.069 0.000 1.005 124 S CB -0.450 62.770 63.200 0.033 0.000 0.867 124 S HN 0.503 nan 8.310 nan 0.000 0.449 125 L N 1.082 122.407 121.223 0.170 0.000 2.083 125 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 125 L C 2.335 179.379 176.870 0.291 0.000 1.083 125 L CA 1.377 56.380 54.840 0.273 0.000 0.752 125 L CB -0.514 41.721 42.059 0.293 0.000 0.899 125 L HN 0.271 nan 8.230 nan 0.000 0.433 126 D N 0.135 120.684 120.400 0.248 0.000 2.097 126 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 126 D C 2.169 178.552 176.300 0.139 0.000 0.989 126 D CA 1.326 55.455 54.000 0.214 0.000 0.827 126 D CB 0.160 41.102 40.800 0.236 0.000 0.966 126 D HN 0.090 nan 8.370 nan 0.000 0.456 127 K N -0.868 119.607 120.400 0.125 0.000 2.097 127 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 127 K C 2.028 178.685 176.600 0.096 0.000 1.049 127 K CA 0.996 57.335 56.287 0.087 0.000 0.933 127 K CB -0.318 32.227 32.500 0.076 0.000 0.717 127 K HN 0.205 nan 8.250 nan 0.000 0.442 128 F N 1.828 121.786 119.950 0.013 0.000 2.084 128 F HA -0.138 4.389 4.527 -0.000 0.000 0.296 128 F C 1.703 177.492 175.800 -0.019 0.000 1.111 128 F CA 1.291 59.285 58.000 -0.010 0.000 1.224 128 F CB -0.359 38.637 39.000 -0.007 0.000 0.991 128 F HN -0.130 nan 8.300 nan 0.000 0.471 129 L N 0.234 121.341 121.223 -0.193 0.000 2.079 129 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 129 L C 2.775 179.535 176.870 -0.184 0.000 1.081 129 L CA 1.217 55.917 54.840 -0.234 0.000 0.752 129 L CB -1.350 40.712 42.059 0.004 0.000 0.896 129 L HN 0.320 nan 8.230 nan 0.000 0.433 130 A N -0.680 122.079 122.820 -0.101 0.000 1.930 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 130 A C 2.495 179.984 177.584 -0.157 0.000 1.175 130 A CA 1.918 53.897 52.037 -0.097 0.000 0.627 130 A CB -0.430 18.542 19.000 -0.046 0.000 0.815 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 S N -0.495 115.094 115.700 -0.184 0.000 2.406 131 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 131 S C 1.841 176.277 174.600 -0.273 0.000 1.020 131 S CA 1.154 59.239 58.200 -0.192 0.000 0.965 131 S CB -0.308 62.807 63.200 -0.141 0.000 0.798 131 S HN 0.324 nan 8.310 nan 0.000 0.488 132 V N 1.927 121.594 119.914 -0.411 0.000 2.295 132 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 132 V C 2.412 178.321 176.094 -0.308 0.000 1.049 132 V CA 1.904 63.958 62.300 -0.411 0.000 1.024 132 V CB -0.885 30.600 31.823 -0.564 0.000 0.648 132 V HN 0.439 nan 8.190 nan 0.000 0.447 133 S N -0.480 115.058 115.700 -0.271 0.000 2.383 133 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 133 S C 2.042 176.358 174.600 -0.473 0.000 1.030 133 S CA 1.976 59.979 58.200 -0.328 0.000 1.002 133 S CB -0.408 62.697 63.200 -0.159 0.000 0.829 133 S HN 0.682 nan 8.310 nan 0.000 0.467 134 T N 1.894 116.252 114.554 -0.326 0.000 2.812 134 T HA -0.007 4.342 4.350 -0.000 0.000 0.264 134 T C 1.953 176.481 174.700 -0.287 0.000 1.042 134 T CA 0.987 62.913 62.100 -0.289 0.000 1.140 134 T CB -0.299 68.454 68.868 -0.192 0.000 0.870 134 T HN 0.190 nan 8.240 nan 0.000 0.445 135 V N 1.795 121.556 119.914 -0.256 0.000 2.295 135 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 135 V C 2.408 178.352 176.094 -0.250 0.000 1.049 135 V CA 1.378 63.553 62.300 -0.209 0.000 1.024 135 V CB -0.651 31.073 31.823 -0.166 0.000 0.648 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N -0.531 120.478 121.223 -0.357 0.000 2.456 136 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 136 L C 2.006 178.607 176.870 -0.448 0.000 1.148 136 L CA 1.417 56.017 54.840 -0.401 0.000 0.825 136 L CB -0.488 41.255 42.059 -0.527 0.000 0.937 136 L HN 0.342 nan 8.230 nan 0.000 0.450 137 T N -2.600 111.592 114.554 -0.604 0.000 3.043 137 T HA 0.060 4.410 4.350 -0.000 0.000 0.272 137 T C 1.733 176.170 174.700 -0.439 0.000 0.990 137 T CA 0.098 61.637 62.100 -0.935 0.000 0.897 137 T CB 0.465 68.679 68.868 -1.090 0.000 1.111 137 T HN 0.049 nan 8.240 nan 0.000 0.529 138 S N 1.232 116.791 115.700 -0.234 0.000 2.383 138 S HA 0.055 4.525 4.470 -0.000 0.000 0.227 138 S C 1.552 176.140 174.600 -0.019 0.000 1.026 138 S CA 1.124 59.251 58.200 -0.122 0.000 0.981 138 S CB 0.030 63.170 63.200 -0.101 0.000 0.818 138 S HN 0.390 nan 8.310 nan 0.000 0.472 139 K N -0.415 120.012 120.400 0.045 0.000 2.493 139 K HA 0.194 4.514 4.320 -0.000 0.000 0.207 139 K C 0.418 177.099 176.600 0.135 0.000 1.033 139 K CA -0.194 56.135 56.287 0.070 0.000 1.161 139 K CB 0.210 32.717 32.500 0.011 0.000 0.873 139 K HN 0.274 nan 8.250 nan 0.000 0.491 140 Y N 1.623 121.882 120.300 -0.069 0.000 2.242 140 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 140 Y C 1.006 176.914 175.900 0.013 0.000 1.137 140 Y CA 0.865 58.940 58.100 -0.043 0.000 1.181 140 Y CB 0.198 38.624 38.460 -0.055 0.000 0.989 140 Y HN 0.112 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.592 120.500 0.153 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.157 56.100 0.096 0.000 0.921 141 R CB 0.000 30.351 30.300 0.085 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535