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 1qxd_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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 L N 4.024 125.260 121.223 0.021 0.000 2.305 2 L HA 0.679 5.019 4.340 0.001 0.000 0.281 2 L C 1.006 177.889 176.870 0.022 0.000 1.085 2 L CA 0.689 55.550 54.840 0.035 0.000 0.813 2 L CB 1.780 43.879 42.059 0.066 0.000 1.157 2 L HN 0.971 nan 8.230 nan 0.000 0.436 3 S N 3.617 119.328 115.700 0.017 0.000 2.624 3 S HA 0.376 4.846 4.470 0.001 0.000 0.263 3 S C -1.904 172.703 174.600 0.011 0.000 1.287 3 S CA -0.882 57.324 58.200 0.009 0.000 0.990 3 S CB 0.609 63.812 63.200 0.005 0.000 0.950 3 S HN 0.507 nan 8.310 nan 0.000 0.561 4 P HA 0.114 nan 4.420 nan 0.000 0.221 4 P C 1.441 178.742 177.300 0.003 0.000 1.150 4 P CA 1.411 64.514 63.100 0.005 0.000 0.800 4 P CB -0.211 31.491 31.700 0.003 0.000 0.787 5 A N 0.066 122.887 122.820 0.002 0.000 1.902 5 A HA -0.210 4.111 4.320 0.001 0.000 0.217 5 A C 1.967 179.553 177.584 0.002 0.000 1.181 5 A CA 1.865 53.903 52.037 0.001 0.000 0.623 5 A CB -1.297 17.702 19.000 -0.001 0.000 0.818 5 A HN 0.090 nan 8.150 nan 0.000 0.443 6 D N 0.094 120.499 120.400 0.008 0.000 2.092 6 D HA -0.152 4.488 4.640 0.001 0.000 0.193 6 D C 1.895 178.194 176.300 -0.002 0.000 0.994 6 D CA 1.608 55.618 54.000 0.016 0.000 0.828 6 D CB -0.361 40.461 40.800 0.036 0.000 0.963 6 D HN 0.497 nan 8.370 nan 0.000 0.450 7 K N 0.252 120.650 120.400 -0.004 0.000 2.074 7 K HA -0.110 4.211 4.320 0.001 0.000 0.209 7 K C 2.234 178.813 176.600 -0.036 0.000 1.048 7 K CA 1.333 57.602 56.287 -0.029 0.000 0.926 7 K CB -0.257 32.237 32.500 -0.010 0.000 0.713 7 K HN 0.071 nan 8.250 nan 0.000 0.444 8 T N 1.140 115.684 114.554 -0.016 0.000 2.614 8 T HA -0.156 4.195 4.350 0.001 0.000 0.263 8 T C 1.557 176.253 174.700 -0.007 0.000 1.055 8 T CA 1.794 63.888 62.100 -0.010 0.000 1.162 8 T CB -0.548 68.319 68.868 -0.003 0.000 0.863 8 T HN 0.341 nan 8.240 nan 0.000 0.414 9 N N 0.387 119.086 118.700 -0.002 0.000 2.037 9 N HA -0.136 4.605 4.740 0.001 0.000 0.196 9 N C 1.894 177.412 175.510 0.014 0.000 1.034 9 N CA 1.233 54.289 53.050 0.011 0.000 0.861 9 N CB -0.373 38.122 38.487 0.014 0.000 1.039 9 N HN 0.073 nan 8.380 nan 0.000 0.427 10 V N 1.403 121.298 119.914 -0.032 0.000 2.332 10 V HA -0.247 3.873 4.120 0.001 0.000 0.248 10 V C 2.034 178.094 176.094 -0.057 0.000 1.055 10 V CA 1.686 63.925 62.300 -0.103 0.000 1.038 10 V CB -0.365 31.251 31.823 -0.344 0.000 0.651 10 V HN 0.307 nan 8.190 nan 0.000 0.450 11 K N -0.053 120.313 120.400 -0.055 0.000 2.057 11 K HA -0.065 4.256 4.320 0.001 0.000 0.206 11 K C 2.325 178.952 176.600 0.046 0.000 1.050 11 K CA 1.288 57.575 56.287 0.000 0.000 0.935 11 K CB -0.423 32.065 32.500 -0.020 0.000 0.715 11 K HN 0.463 nan 8.250 nan 0.000 0.439 12 A N 1.921 124.761 122.820 0.033 0.000 1.859 12 A HA -0.223 4.098 4.320 0.001 0.000 0.217 12 A C 2.425 180.049 177.584 0.068 0.000 1.198 12 A CA 2.237 54.299 52.037 0.041 0.000 0.629 12 A CB -1.023 17.999 19.000 0.035 0.000 0.830 12 A HN 0.344 nan 8.150 nan 0.000 0.446 13 A N -1.651 121.230 122.820 0.101 0.000 1.841 13 A HA -0.226 4.095 4.320 0.001 0.000 0.216 13 A C 2.211 179.906 177.584 0.185 0.000 1.199 13 A CA 1.512 53.641 52.037 0.154 0.000 0.621 13 A CB -1.229 17.894 19.000 0.206 0.000 0.835 13 A HN 0.836 nan 8.150 nan 0.000 0.445 14 W N 0.644 121.942 121.300 -0.003 0.000 2.350 14 W HA -0.170 4.490 4.660 0.001 0.000 0.289 14 W C 2.104 178.629 176.519 0.010 0.000 1.215 14 W CA 1.366 58.712 57.345 0.002 0.000 1.236 14 W CB -0.276 29.143 29.460 -0.069 0.000 1.130 14 W HN 0.422 nan 8.180 nan 0.000 0.541 15 G N 0.449 109.272 108.800 0.037 0.000 2.448 15 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 15 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 15 G C 1.479 176.315 174.900 -0.106 0.000 1.127 15 G CA 0.681 45.750 45.100 -0.051 0.000 0.766 15 G HN 0.214 nan 8.290 nan 0.000 0.552 16 K N -0.188 120.173 120.400 -0.066 0.000 2.432 16 K HA 0.137 4.457 4.320 0.001 0.000 0.196 16 K C 2.294 178.843 176.600 -0.086 0.000 1.038 16 K CA 0.049 56.309 56.287 -0.046 0.000 0.986 16 K CB 0.211 32.723 32.500 0.020 0.000 0.782 16 K HN 0.231 nan 8.250 nan 0.000 0.485 17 V N 0.358 120.128 119.914 -0.240 0.000 2.488 17 V HA -0.072 4.048 4.120 0.001 0.000 0.246 17 V C 1.687 177.563 176.094 -0.363 0.000 1.046 17 V CA 1.282 63.384 62.300 -0.329 0.000 1.053 17 V CB -0.966 30.343 31.823 -0.857 0.000 0.679 17 V HN 0.600 nan 8.190 nan 0.000 0.458 18 G N 0.902 109.477 108.800 -0.376 0.000 2.660 18 G HA2 -0.394 3.567 3.960 0.001 0.000 0.338 18 G HA3 -0.394 3.567 3.960 0.001 0.000 0.338 18 G C 1.297 176.009 174.900 -0.314 0.000 1.336 18 G CA 1.261 46.184 45.100 -0.295 0.000 0.990 18 G HN 1.039 nan 8.290 nan 0.000 0.537 19 A N -1.474 121.159 122.820 -0.312 0.000 2.139 19 A HA -0.071 4.249 4.320 0.001 0.000 0.221 19 A C 1.963 179.332 177.584 -0.358 0.000 1.159 19 A CA 2.405 54.259 52.037 -0.305 0.000 0.662 19 A CB -0.661 18.154 19.000 -0.309 0.000 0.796 19 A HN 0.815 nan 8.150 nan 0.000 0.463 20 H N -1.223 117.572 119.070 -0.460 0.000 2.529 20 H HA 0.170 4.727 4.556 0.001 0.000 0.277 20 H C 2.424 177.266 175.328 -0.809 0.000 0.999 20 H CA 0.283 55.856 56.048 -0.792 0.000 1.256 20 H CB 0.085 29.095 29.762 -1.254 0.000 1.402 20 H HN 0.581 nan 8.280 nan 0.000 0.566 21 A N 0.827 123.397 122.820 -0.418 0.000 1.894 21 A HA -0.290 4.031 4.320 0.001 0.000 0.220 21 A C 2.671 180.209 177.584 -0.077 0.000 1.237 21 A CA 2.047 53.938 52.037 -0.244 0.000 0.660 21 A CB -1.495 17.421 19.000 -0.140 0.000 0.835 21 A HN 0.546 nan 8.150 nan 0.000 0.461 22 G N -1.151 107.603 108.800 -0.076 0.000 2.442 22 G HA2 -0.278 3.682 3.960 0.001 0.000 0.219 22 G HA3 -0.278 3.682 3.960 0.001 0.000 0.219 22 G C 1.503 176.389 174.900 -0.024 0.000 1.141 22 G CA 1.248 46.336 45.100 -0.021 0.000 0.763 22 G HN 0.729 nan 8.290 nan 0.000 0.554 23 E N -0.784 119.353 120.200 -0.106 0.000 2.046 23 E HA -0.124 4.227 4.350 0.001 0.000 0.190 23 E C 2.151 178.791 176.600 0.066 0.000 0.982 23 E CA 0.619 56.977 56.400 -0.071 0.000 0.800 23 E CB -0.130 29.459 29.700 -0.185 0.000 0.756 23 E HN 0.476 nan 8.360 nan 0.000 0.449 24 Y N 0.048 120.292 120.300 -0.092 0.000 2.242 24 Y HA 0.013 4.563 4.550 0.001 0.000 0.291 24 Y C 2.445 178.357 175.900 0.020 0.000 1.137 24 Y CA 1.035 59.087 58.100 -0.079 0.000 1.181 24 Y CB -1.170 37.218 38.460 -0.120 0.000 0.989 24 Y HN 0.155 nan 8.280 nan 0.000 0.527 25 G N -0.485 108.443 108.800 0.213 0.000 2.408 25 G HA2 -0.154 3.806 3.960 0.001 0.000 0.217 25 G HA3 -0.154 3.806 3.960 0.001 0.000 0.217 25 G C 1.944 176.895 174.900 0.084 0.000 1.150 25 G CA 1.013 46.203 45.100 0.151 0.000 0.776 25 G HN 0.449 nan 8.290 nan 0.000 0.542 26 A N 0.753 123.623 122.820 0.085 0.000 1.873 26 A HA -0.001 4.319 4.320 0.001 0.000 0.215 26 A C 2.138 179.767 177.584 0.076 0.000 1.186 26 A CA 1.956 54.038 52.037 0.075 0.000 0.616 26 A CB -0.469 18.568 19.000 0.063 0.000 0.823 26 A HN 0.456 nan 8.150 nan 0.000 0.442 27 E N -0.108 120.149 120.200 0.095 0.000 2.077 27 E HA -0.120 4.230 4.350 0.001 0.000 0.193 27 E C 2.114 178.739 176.600 0.042 0.000 0.989 27 E CA 1.024 57.478 56.400 0.090 0.000 0.800 27 E CB -0.260 29.519 29.700 0.131 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 1.154 123.994 122.820 0.033 0.000 1.883 28 A HA -0.178 4.142 4.320 0.001 0.000 0.217 28 A C 2.206 179.741 177.584 -0.082 0.000 1.186 28 A CA 1.255 53.282 52.037 -0.017 0.000 0.624 28 A CB -0.736 18.267 19.000 0.005 0.000 0.822 28 A HN 0.318 nan 8.150 nan 0.000 0.444 29 L N -0.923 120.235 121.223 -0.108 0.000 1.970 29 L HA -0.253 4.087 4.340 0.001 0.000 0.212 29 L C 2.761 179.459 176.870 -0.286 0.000 1.071 29 L CA 2.128 56.784 54.840 -0.306 0.000 0.751 29 L CB -0.596 41.385 42.059 -0.130 0.000 0.889 29 L HN 0.650 nan 8.230 nan 0.000 0.432 30 E N 0.293 120.512 120.200 0.031 0.000 2.058 30 E HA -0.272 4.078 4.350 0.001 0.000 0.194 30 E C 2.334 178.978 176.600 0.072 0.000 0.997 30 E CA 1.377 57.879 56.400 0.169 0.000 0.801 30 E CB 0.011 29.811 29.700 0.165 0.000 0.746 30 E HN 0.303 nan 8.360 nan 0.000 0.450 31 R N -0.081 120.422 120.500 0.006 0.000 2.103 31 R HA -0.190 4.150 4.340 0.001 0.000 0.242 31 R C 2.567 178.837 176.300 -0.050 0.000 1.142 31 R CA 1.945 58.029 56.100 -0.026 0.000 0.960 31 R CB -0.382 29.893 30.300 -0.041 0.000 0.858 31 R HN 0.392 nan 8.270 nan 0.000 0.439 32 M N -0.112 119.441 119.600 -0.078 0.000 2.067 32 M HA -0.171 4.309 4.480 0.001 0.000 0.260 32 M C 1.577 177.883 176.300 0.010 0.000 1.069 32 M CA 1.821 57.112 55.300 -0.014 0.000 1.117 32 M CB -0.088 32.389 32.600 -0.206 0.000 1.334 32 M HN 0.013 nan 8.290 nan 0.000 0.407 33 F N 0.659 120.653 119.950 0.073 0.000 2.161 33 F HA -0.205 4.322 4.527 0.001 0.000 0.300 33 F C 2.142 177.954 175.800 0.019 0.000 1.089 33 F CA 1.264 59.298 58.000 0.056 0.000 1.282 33 F CB -1.027 37.978 39.000 0.007 0.000 1.010 33 F HN 0.168 nan 8.300 nan 0.000 0.485 34 L N -1.419 119.891 121.223 0.145 0.000 2.095 34 L HA -0.147 4.193 4.340 0.001 0.000 0.204 34 L C 2.394 179.213 176.870 -0.085 0.000 1.080 34 L CA 1.116 55.979 54.840 0.038 0.000 0.759 34 L CB -0.603 41.465 42.059 0.016 0.000 0.914 34 L HN 0.029 nan 8.230 nan 0.000 0.439 35 S N -0.751 114.801 115.700 -0.247 0.000 2.395 35 S HA 0.040 4.511 4.470 0.001 0.000 0.225 35 S C 0.245 174.362 174.600 -0.805 0.000 1.027 35 S CA 0.756 58.577 58.200 -0.632 0.000 0.965 35 S CB 0.064 62.651 63.200 -1.021 0.000 0.812 35 S HN 0.190 nan 8.310 nan 0.000 0.482 36 F N 0.510 120.507 119.950 0.078 0.000 2.660 36 F HA 0.415 4.942 4.527 0.001 0.000 0.352 36 F C -2.308 173.570 175.800 0.129 0.000 1.257 36 F CA -2.579 55.472 58.000 0.086 0.000 1.200 36 F CB 0.810 39.853 39.000 0.072 0.000 1.473 36 F HN -0.087 nan 8.300 nan 0.000 0.561 37 P HA -0.260 nan 4.420 nan 0.000 0.218 37 P C 1.933 179.366 177.300 0.222 0.000 1.152 37 P CA 2.438 65.655 63.100 0.196 0.000 0.857 37 P CB 0.005 31.776 31.700 0.119 0.000 0.787 38 T N -3.850 110.832 114.554 0.213 0.000 2.881 38 T HA -0.176 4.174 4.350 0.001 0.000 0.270 38 T C 1.672 176.516 174.700 0.240 0.000 1.068 38 T CA 1.999 64.205 62.100 0.176 0.000 1.131 38 T CB -1.912 67.041 68.868 0.141 0.000 0.871 38 T HN 0.232 nan 8.240 nan 0.000 0.479 39 T N 0.257 115.020 114.554 0.349 0.000 2.946 39 T HA -0.043 4.308 4.350 0.001 0.000 0.271 39 T C 1.721 176.803 174.700 0.636 0.000 1.104 39 T CA 0.952 63.341 62.100 0.482 0.000 1.114 39 T CB -0.557 68.541 68.868 0.384 0.000 0.867 39 T HN 0.508 nan 8.240 nan 0.000 0.513 40 K N 1.209 121.899 120.400 0.484 0.000 2.365 40 K HA -0.036 4.285 4.320 0.001 0.000 0.199 40 K C 2.643 179.376 176.600 0.221 0.000 1.045 40 K CA 1.405 57.904 56.287 0.352 0.000 0.962 40 K CB -0.396 32.191 32.500 0.144 0.000 0.759 40 K HN 0.672 nan 8.250 nan 0.000 0.469 41 T N -1.702 112.912 114.554 0.100 0.000 3.007 41 T HA -0.146 4.204 4.350 0.001 0.000 0.270 41 T C 1.405 175.994 174.700 -0.185 0.000 1.107 41 T CA 0.854 62.899 62.100 -0.092 0.000 1.118 41 T CB -0.265 68.453 68.868 -0.251 0.000 0.889 41 T HN 0.185 nan 8.240 nan 0.000 0.506 42 Y N 0.056 120.366 120.300 0.016 0.000 2.466 42 Y HA 0.426 4.977 4.550 0.001 0.000 0.272 42 Y C 0.255 175.793 175.900 -0.605 0.000 1.169 42 Y CA -0.855 57.070 58.100 -0.291 0.000 1.285 42 Y CB 0.143 38.352 38.460 -0.418 0.000 1.078 42 Y HN 0.267 nan 8.280 nan 0.000 0.523 43 F N 0.056 120.025 119.950 0.031 0.000 2.566 43 F HA 0.326 4.854 4.527 0.001 0.000 0.347 43 F C -1.830 173.970 175.800 0.001 0.000 1.515 43 F CA -2.246 55.655 58.000 -0.166 0.000 1.103 43 F CB 0.593 39.238 39.000 -0.591 0.000 1.385 43 F HN -0.152 nan 8.300 nan 0.000 0.560 44 P HA -0.228 nan 4.420 nan 0.000 0.215 44 P C 1.515 178.968 177.300 0.254 0.000 1.157 44 P CA 1.994 65.222 63.100 0.213 0.000 0.863 44 P CB -0.084 31.710 31.700 0.158 0.000 0.787 45 H N -1.800 117.367 119.070 0.163 0.000 2.495 45 H HA 0.063 4.619 4.556 0.001 0.000 0.287 45 H C 0.620 176.031 175.328 0.138 0.000 1.033 45 H CA -0.276 55.845 56.048 0.122 0.000 1.307 45 H CB -1.692 28.128 29.762 0.097 0.000 1.401 45 H HN 0.030 nan 8.280 nan 0.000 0.555 46 F N 2.967 122.640 119.950 -0.462 0.000 2.572 46 F HA 0.018 4.546 4.527 0.001 0.000 0.370 46 F C 0.745 176.417 175.800 -0.214 0.000 1.103 46 F CA -0.027 57.752 58.000 -0.370 0.000 1.286 46 F CB 0.369 39.180 39.000 -0.315 0.000 1.105 46 F HN 0.128 nan 8.300 nan 0.000 0.583 47 D N 4.828 125.164 120.400 -0.107 0.000 2.374 47 D HA 0.151 4.792 4.640 0.001 0.000 0.240 47 D C -0.037 176.228 176.300 -0.058 0.000 1.229 47 D CA 0.044 53.998 54.000 -0.077 0.000 0.895 47 D CB 0.147 40.889 40.800 -0.097 0.000 1.046 47 D HN 0.501 nan 8.370 nan 0.000 0.498 48 L N 2.988 124.155 121.223 -0.093 0.000 2.848 48 L HA 0.168 4.509 4.340 0.001 0.000 0.240 48 L C 0.773 177.603 176.870 -0.067 0.000 1.232 48 L CA -0.534 54.212 54.840 -0.157 0.000 1.031 48 L CB -0.511 41.303 42.059 -0.409 0.000 1.338 48 L HN 0.338 nan 8.230 nan 0.000 0.509 49 S N -2.497 113.186 115.700 -0.029 0.000 2.576 49 S HA -0.087 4.383 4.470 0.001 0.000 0.272 49 S C 1.273 175.898 174.600 0.042 0.000 1.352 49 S CA -0.163 58.046 58.200 0.015 0.000 1.021 49 S CB 0.814 64.019 63.200 0.009 0.000 0.887 49 S HN 0.419 nan 8.310 nan 0.000 0.542 50 H N 2.247 121.322 119.070 0.010 0.000 2.362 50 H HA -0.123 4.434 4.556 0.001 0.000 0.294 50 H C 1.804 177.149 175.328 0.027 0.000 1.113 50 H CA 2.305 58.367 56.048 0.023 0.000 1.253 50 H CB -0.793 28.979 29.762 0.017 0.000 1.363 50 H HN 0.751 nan 8.280 nan 0.000 0.494 51 G N -0.862 107.785 108.800 -0.255 0.000 3.126 51 G HA2 -0.020 3.941 3.960 0.001 0.000 0.224 51 G HA3 -0.020 3.941 3.960 0.001 0.000 0.224 51 G C 0.061 174.884 174.900 -0.129 0.000 1.142 51 G CA 0.314 45.245 45.100 -0.282 0.000 0.759 51 G HN 0.525 nan 8.290 nan 0.000 0.550 52 S N 0.632 116.286 115.700 -0.077 0.000 3.799 52 S HA 0.050 4.521 4.470 0.001 0.000 0.454 52 S C 1.839 176.420 174.600 -0.031 0.000 1.130 52 S CA 0.492 58.666 58.200 -0.043 0.000 0.966 52 S CB 0.232 63.417 63.200 -0.025 0.000 0.680 52 S HN 0.657 nan 8.310 nan 0.000 0.496 53 A N 4.440 127.240 122.820 -0.033 0.000 2.066 53 A HA -0.062 4.259 4.320 0.001 0.000 0.218 53 A C 2.078 179.659 177.584 -0.005 0.000 1.157 53 A CA 1.388 53.413 52.037 -0.020 0.000 0.670 53 A CB -0.445 18.540 19.000 -0.025 0.000 0.804 53 A HN 0.947 nan 8.150 nan 0.000 0.453 54 Q N -0.265 119.518 119.800 -0.028 0.000 2.049 54 Q HA -0.107 4.234 4.340 0.001 0.000 0.198 54 Q C 1.926 177.995 176.000 0.115 0.000 0.971 54 Q CA 1.784 57.560 55.803 -0.045 0.000 0.833 54 Q CB -0.155 28.451 28.738 -0.220 0.000 0.896 54 Q HN 0.394 nan 8.270 nan 0.000 0.434 55 V N 1.377 121.370 119.914 0.132 0.000 2.295 55 V HA -0.291 3.830 4.120 0.001 0.000 0.246 55 V C 2.135 178.333 176.094 0.174 0.000 1.049 55 V CA 2.140 64.564 62.300 0.206 0.000 1.024 55 V CB -0.447 31.455 31.823 0.131 0.000 0.648 55 V HN 0.343 nan 8.190 nan 0.000 0.447 56 K N 0.170 120.626 120.400 0.092 0.000 2.097 56 K HA -0.100 4.221 4.320 0.001 0.000 0.206 56 K C 2.236 178.886 176.600 0.082 0.000 1.049 56 K CA 1.442 57.768 56.287 0.064 0.000 0.933 56 K CB -0.625 31.887 32.500 0.019 0.000 0.717 56 K HN 0.558 nan 8.250 nan 0.000 0.442 57 G N 0.333 109.194 108.800 0.101 0.000 2.402 57 G HA2 -0.289 3.672 3.960 0.001 0.000 0.216 57 G HA3 -0.289 3.672 3.960 0.001 0.000 0.216 57 G C 1.320 176.325 174.900 0.175 0.000 1.162 57 G CA 1.026 46.192 45.100 0.110 0.000 0.777 57 G HN 0.323 nan 8.290 nan 0.000 0.539 58 H N 0.848 120.015 119.070 0.162 0.000 2.353 58 H HA 0.011 4.567 4.556 0.001 0.000 0.300 58 H C 2.668 178.092 175.328 0.160 0.000 1.090 58 H CA 1.824 58.004 56.048 0.220 0.000 1.327 58 H CB -0.595 29.379 29.762 0.354 0.000 1.383 58 H HN 0.216 nan 8.280 nan 0.000 0.508 59 G N 0.230 109.053 108.800 0.038 0.000 2.470 59 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 59 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 59 G C 1.696 176.596 174.900 -0.001 0.000 1.121 59 G CA 0.580 45.666 45.100 -0.023 0.000 0.766 59 G HN 0.394 nan 8.290 nan 0.000 0.553 60 K N 0.282 120.696 120.400 0.024 0.000 2.062 60 K HA -0.022 4.298 4.320 0.001 0.000 0.205 60 K C 2.447 179.071 176.600 0.040 0.000 1.051 60 K CA 1.054 57.363 56.287 0.036 0.000 0.941 60 K CB -0.067 32.457 32.500 0.040 0.000 0.719 60 K HN 0.189 nan 8.250 nan 0.000 0.440 61 K N 0.039 120.450 120.400 0.019 0.000 2.103 61 K HA -0.064 4.256 4.320 0.001 0.000 0.204 61 K C 1.962 178.567 176.600 0.010 0.000 1.052 61 K CA 0.880 57.186 56.287 0.032 0.000 0.945 61 K CB 0.050 32.588 32.500 0.063 0.000 0.722 61 K HN -0.068 nan 8.250 nan 0.000 0.443 62 V N 1.347 121.212 119.914 -0.081 0.000 2.270 62 V HA -0.252 3.868 4.120 0.001 0.000 0.245 62 V C 2.309 178.439 176.094 0.060 0.000 1.043 62 V CA 2.123 64.395 62.300 -0.048 0.000 1.014 62 V CB -0.675 31.076 31.823 -0.120 0.000 0.645 62 V HN 0.373 nan 8.190 nan 0.000 0.447 63 A N -0.325 122.566 122.820 0.118 0.000 1.940 63 A HA -0.266 4.054 4.320 0.001 0.000 0.219 63 A C 1.964 179.732 177.584 0.307 0.000 1.176 63 A CA 2.093 54.302 52.037 0.286 0.000 0.631 63 A CB -0.603 18.568 19.000 0.285 0.000 0.814 63 A HN 0.564 nan 8.150 nan 0.000 0.446 64 D N -0.078 120.435 120.400 0.187 0.000 2.144 64 D HA 0.000 4.641 4.640 0.001 0.000 0.200 64 D C 2.259 178.660 176.300 0.168 0.000 0.978 64 D CA 1.356 55.462 54.000 0.177 0.000 0.833 64 D CB -0.412 40.459 40.800 0.118 0.000 0.961 64 D HN 0.413 nan 8.370 nan 0.000 0.470 65 A N 0.771 123.668 122.820 0.128 0.000 1.908 65 A HA -0.142 4.178 4.320 0.001 0.000 0.218 65 A C 2.361 180.004 177.584 0.098 0.000 1.181 65 A CA 0.972 53.074 52.037 0.107 0.000 0.627 65 A CB -0.775 18.274 19.000 0.082 0.000 0.818 65 A HN 0.227 nan 8.150 nan 0.000 0.445 66 L N -0.816 120.451 121.223 0.073 0.000 2.141 66 L HA -0.134 4.206 4.340 0.001 0.000 0.209 66 L C 2.695 179.557 176.870 -0.012 0.000 1.094 66 L CA 1.585 56.406 54.840 -0.031 0.000 0.763 66 L CB -0.838 41.054 42.059 -0.278 0.000 0.908 66 L HN 0.343 nan 8.230 nan 0.000 0.437 67 T N -0.882 113.802 114.554 0.217 0.000 2.777 67 T HA -0.168 4.182 4.350 0.001 0.000 0.266 67 T C 1.816 176.620 174.700 0.173 0.000 1.040 67 T CA 1.320 63.622 62.100 0.335 0.000 1.141 67 T CB -0.298 68.817 68.868 0.411 0.000 0.868 67 T HN 0.325 nan 8.240 nan 0.000 0.444 68 N N 1.241 120.041 118.700 0.168 0.000 2.244 68 N HA -0.066 4.674 4.740 0.001 0.000 0.183 68 N C 2.016 177.652 175.510 0.210 0.000 1.016 68 N CA 1.206 54.365 53.050 0.181 0.000 0.866 68 N CB -0.129 38.481 38.487 0.205 0.000 0.980 68 N HN 0.392 nan 8.380 nan 0.000 0.430 69 A N 0.568 123.496 122.820 0.180 0.000 1.898 69 A HA -0.029 4.291 4.320 0.001 0.000 0.216 69 A C 2.493 180.229 177.584 0.253 0.000 1.181 69 A CA 1.026 53.192 52.037 0.215 0.000 0.620 69 A CB -0.664 18.445 19.000 0.182 0.000 0.819 69 A HN 0.160 nan 8.150 nan 0.000 0.442 70 V N -0.098 119.897 119.914 0.136 0.000 2.358 70 V HA -0.229 3.892 4.120 0.001 0.000 0.246 70 V C 3.063 179.139 176.094 -0.031 0.000 1.047 70 V CA 1.841 64.100 62.300 -0.068 0.000 1.035 70 V CB -1.200 30.484 31.823 -0.232 0.000 0.658 70 V HN 0.616 nan 8.190 nan 0.000 0.452 71 A N -0.498 122.295 122.820 -0.045 0.000 1.851 71 A HA -0.229 4.092 4.320 0.001 0.000 0.216 71 A C 1.690 179.137 177.584 -0.228 0.000 1.195 71 A CA 1.684 53.610 52.037 -0.185 0.000 0.622 71 A CB -0.699 18.102 19.000 -0.332 0.000 0.831 71 A HN 0.697 nan 8.150 nan 0.000 0.444 72 H N -0.448 118.658 119.070 0.060 0.000 2.713 72 H HA 0.228 4.785 4.556 0.001 0.000 0.294 72 H C 1.301 176.668 175.328 0.065 0.000 1.366 72 H CA 0.280 56.361 56.048 0.055 0.000 1.139 72 H CB -0.119 29.676 29.762 0.055 0.000 1.487 72 H HN 0.252 nan 8.280 nan 0.000 0.504 73 V N 0.520 120.512 119.914 0.129 0.000 2.867 73 V HA -0.173 3.948 4.120 0.001 0.000 0.260 73 V C 0.982 177.139 176.094 0.104 0.000 1.099 73 V CA 1.741 64.123 62.300 0.138 0.000 1.122 73 V CB 0.060 31.940 31.823 0.094 0.000 0.708 73 V HN 0.398 nan 8.190 nan 0.000 0.490 74 D N -0.445 120.009 120.400 0.090 0.000 2.342 74 D HA 0.140 4.781 4.640 0.001 0.000 0.221 74 D C 0.287 176.623 176.300 0.059 0.000 1.101 74 D CA 0.344 54.381 54.000 0.062 0.000 0.837 74 D CB 0.583 41.412 40.800 0.048 0.000 0.938 74 D HN 0.485 nan 8.370 nan 0.000 0.508 75 D N -0.473 119.977 120.400 0.082 0.000 2.881 75 D HA 0.118 4.759 4.640 0.001 0.000 0.325 75 D C 1.615 177.942 176.300 0.047 0.000 1.621 75 D CA -0.033 53.998 54.000 0.052 0.000 0.785 75 D CB 0.178 41.012 40.800 0.057 0.000 1.233 75 D HN -0.129 nan 8.370 nan 0.000 0.447 76 M N -0.056 119.575 119.600 0.053 0.000 2.144 76 M HA -0.080 4.400 4.480 0.001 0.000 0.260 76 M C -0.856 175.461 176.300 0.029 0.000 1.067 76 M CA 1.807 57.135 55.300 0.047 0.000 1.095 76 M CB -1.270 31.342 32.600 0.021 0.000 1.365 76 M HN 0.042 nan 8.290 nan 0.000 0.406 77 P HA -0.093 nan 4.420 nan 0.000 0.216 77 P C 0.719 178.114 177.300 0.158 0.000 1.153 77 P CA 1.310 64.397 63.100 -0.021 0.000 0.848 77 P CB -0.067 31.446 31.700 -0.310 0.000 0.787 78 N N -0.791 117.950 118.700 0.068 0.000 2.109 78 N HA -0.082 4.659 4.740 0.001 0.000 0.188 78 N C 1.731 177.252 175.510 0.019 0.000 1.034 78 N CA 1.450 54.535 53.050 0.058 0.000 0.846 78 N CB -1.133 37.354 38.487 -0.001 0.000 1.010 78 N HN -0.041 nan 8.380 nan 0.000 0.425 79 A N 1.048 123.847 122.820 -0.035 0.000 1.849 79 A HA -0.110 4.211 4.320 0.001 0.000 0.217 79 A C 1.873 179.475 177.584 0.030 0.000 1.202 79 A CA 1.319 53.316 52.037 -0.066 0.000 0.629 79 A CB -1.067 17.904 19.000 -0.047 0.000 0.834 79 A HN 0.277 nan 8.150 nan 0.000 0.447 80 L N 0.325 121.591 121.223 0.073 0.000 2.610 80 L HA -0.036 4.305 4.340 0.001 0.000 0.232 80 L C 2.456 179.397 176.870 0.118 0.000 1.149 80 L CA 0.637 55.532 54.840 0.092 0.000 0.872 80 L CB -0.656 41.447 42.059 0.074 0.000 0.992 80 L HN 0.543 nan 8.230 nan 0.000 0.447 81 S N 1.433 117.215 115.700 0.136 0.000 2.393 81 S HA -0.373 4.097 4.470 0.001 0.000 0.235 81 S C 2.207 176.804 174.600 -0.005 0.000 1.061 81 S CA 2.103 60.355 58.200 0.087 0.000 1.129 81 S CB -0.066 63.181 63.200 0.077 0.000 1.011 81 S HN 0.555 nan 8.310 nan 0.000 0.436 82 A N 0.967 123.803 122.820 0.026 0.000 1.902 82 A HA 0.041 4.362 4.320 0.001 0.000 0.217 82 A C 2.322 179.952 177.584 0.076 0.000 1.181 82 A CA 1.610 53.664 52.037 0.030 0.000 0.623 82 A CB -0.819 18.205 19.000 0.040 0.000 0.818 82 A HN 0.606 nan 8.150 nan 0.000 0.443 83 L N -0.276 121.018 121.223 0.118 0.000 2.201 83 L HA -0.142 4.199 4.340 0.001 0.000 0.212 83 L C 2.935 179.962 176.870 0.261 0.000 1.105 83 L CA 1.266 56.238 54.840 0.220 0.000 0.775 83 L CB -0.290 41.881 42.059 0.187 0.000 0.913 83 L HN 0.598 nan 8.230 nan 0.000 0.440 84 S N 0.160 115.937 115.700 0.127 0.000 2.345 84 S HA -0.216 4.255 4.470 0.001 0.000 0.220 84 S C 1.517 176.171 174.600 0.090 0.000 1.031 84 S CA 1.806 60.052 58.200 0.077 0.000 0.996 84 S CB -0.184 63.004 63.200 -0.021 0.000 0.882 84 S HN 0.403 nan 8.310 nan 0.000 0.445 85 D N 1.518 121.973 120.400 0.091 0.000 2.106 85 D HA -0.107 4.534 4.640 0.001 0.000 0.191 85 D C 2.011 178.413 176.300 0.169 0.000 0.997 85 D CA 1.338 55.477 54.000 0.232 0.000 0.834 85 D CB -0.472 40.347 40.800 0.033 0.000 0.956 85 D HN 0.288 nan 8.370 nan 0.000 0.448 86 L N 0.168 121.460 121.223 0.116 0.000 1.963 86 L HA -0.307 4.033 4.340 0.001 0.000 0.220 86 L C 2.191 179.070 176.870 0.016 0.000 1.076 86 L CA 2.000 56.871 54.840 0.052 0.000 0.772 86 L CB -0.431 41.654 42.059 0.042 0.000 0.892 86 L HN 0.253 nan 8.230 nan 0.000 0.435 87 H N -1.016 118.102 119.070 0.079 0.000 2.389 87 H HA -0.031 4.526 4.556 0.001 0.000 0.299 87 H C 1.956 177.314 175.328 0.049 0.000 1.081 87 H CA 1.500 57.602 56.048 0.091 0.000 1.345 87 H CB -0.043 29.848 29.762 0.215 0.000 1.393 87 H HN 0.495 nan 8.280 nan 0.000 0.520 88 A N -0.313 122.578 122.820 0.118 0.000 1.924 88 A HA -0.020 4.301 4.320 0.001 0.000 0.211 88 A C 1.742 179.284 177.584 -0.070 0.000 1.198 88 A CA 0.571 52.594 52.037 -0.024 0.000 0.657 88 A CB -0.089 18.830 19.000 -0.135 0.000 0.852 88 A HN 0.360 nan 8.150 nan 0.000 0.454 89 H N -0.387 118.682 119.070 -0.001 0.000 2.294 89 H HA 0.034 4.590 4.556 0.001 0.000 0.306 89 H C 1.989 177.312 175.328 -0.008 0.000 1.065 89 H CA 1.659 57.698 56.048 -0.015 0.000 1.343 89 H CB -0.015 29.725 29.762 -0.037 0.000 1.396 89 H HN 0.428 nan 8.280 nan 0.000 0.506 90 K N 0.754 121.234 120.400 0.133 0.000 2.044 90 K HA 0.011 4.332 4.320 0.001 0.000 0.204 90 K C 2.186 178.803 176.600 0.029 0.000 1.045 90 K CA 0.468 56.789 56.287 0.056 0.000 0.951 90 K CB 0.086 32.600 32.500 0.022 0.000 0.738 90 K HN 0.089 nan 8.250 nan 0.000 0.443 91 L N 0.827 122.056 121.223 0.010 0.000 2.418 91 L HA 0.067 4.408 4.340 0.001 0.000 0.218 91 L C 0.185 177.102 176.870 0.079 0.000 1.125 91 L CA 0.140 54.985 54.840 0.009 0.000 0.835 91 L CB -0.087 41.914 42.059 -0.096 0.000 0.953 91 L HN 0.213 nan 8.230 nan 0.000 0.454 92 R N -0.099 120.444 120.500 0.072 0.000 3.322 92 R HA -0.141 4.200 4.340 0.001 0.000 0.253 92 R C -0.422 175.962 176.300 0.141 0.000 0.987 92 R CA 0.120 56.271 56.100 0.085 0.000 0.666 92 R CB -2.752 27.596 30.300 0.079 0.000 1.072 92 R HN 0.136 nan 8.270 nan 0.000 0.447 93 V N 1.292 121.269 119.914 0.106 0.000 2.572 93 V HA 0.007 4.128 4.120 0.001 0.000 0.291 93 V C 1.236 177.407 176.094 0.129 0.000 1.039 93 V CA -0.209 62.103 62.300 0.020 0.000 1.055 93 V CB 1.193 32.978 31.823 -0.062 0.000 0.969 93 V HN 0.156 nan 8.190 nan 0.000 0.482 94 D N 6.497 127.006 120.400 0.182 0.000 2.417 94 D HA 0.110 4.751 4.640 0.001 0.000 0.250 94 D C -1.475 174.921 176.300 0.160 0.000 1.166 94 D CA -1.707 52.389 54.000 0.159 0.000 0.881 94 D CB 1.903 42.815 40.800 0.187 0.000 1.164 94 D HN 0.239 nan 8.370 nan 0.000 0.467 95 P HA -0.209 nan 4.420 nan 0.000 0.217 95 P C 1.596 178.969 177.300 0.122 0.000 1.148 95 P CA 0.535 63.673 63.100 0.063 0.000 0.834 95 P CB 0.242 31.915 31.700 -0.045 0.000 0.783 96 V N 0.010 119.969 119.914 0.075 0.000 2.324 96 V HA -0.356 3.765 4.120 0.001 0.000 0.250 96 V C 1.708 177.811 176.094 0.016 0.000 1.060 96 V CA 2.529 64.847 62.300 0.031 0.000 1.042 96 V CB -1.257 30.573 31.823 0.012 0.000 0.650 96 V HN 0.112 nan 8.190 nan 0.000 0.450 97 N N -0.401 118.327 118.700 0.047 0.000 2.205 97 N HA -0.160 4.581 4.740 0.001 0.000 0.186 97 N C 1.549 177.005 175.510 -0.090 0.000 1.015 97 N CA 1.853 54.877 53.050 -0.042 0.000 0.862 97 N CB -0.404 38.047 38.487 -0.061 0.000 0.986 97 N HN 0.567 nan 8.380 nan 0.000 0.429 98 F N 1.070 120.958 119.950 -0.103 0.000 2.333 98 F HA -0.028 4.500 4.527 0.001 0.000 0.300 98 F C 1.961 177.705 175.800 -0.092 0.000 1.083 98 F CA 0.955 58.892 58.000 -0.105 0.000 1.395 98 F CB -0.009 38.920 39.000 -0.118 0.000 1.056 98 F HN -0.014 nan 8.300 nan 0.000 0.529 99 K N -0.144 120.298 120.400 0.070 0.000 2.228 99 K HA -0.002 4.319 4.320 0.001 0.000 0.202 99 K C 1.883 178.457 176.600 -0.044 0.000 1.051 99 K CA 0.745 57.038 56.287 0.010 0.000 0.960 99 K CB -0.071 32.413 32.500 -0.027 0.000 0.743 99 K HN 0.290 nan 8.250 nan 0.000 0.458 100 L N 0.306 121.439 121.223 -0.150 0.000 2.095 100 L HA -0.110 4.231 4.340 0.001 0.000 0.204 100 L C 2.272 179.135 176.870 -0.013 0.000 1.080 100 L CA 0.353 55.041 54.840 -0.254 0.000 0.759 100 L CB -0.431 41.252 42.059 -0.627 0.000 0.914 100 L HN 0.109 nan 8.230 nan 0.000 0.439 101 L N -0.223 120.959 121.223 -0.069 0.000 2.046 101 L HA -0.161 4.179 4.340 0.001 0.000 0.208 101 L C 2.611 179.477 176.870 -0.007 0.000 1.077 101 L CA 1.719 56.520 54.840 -0.066 0.000 0.747 101 L CB -0.621 41.332 42.059 -0.178 0.000 0.896 101 L HN 0.091 nan 8.230 nan 0.000 0.432 102 S N -1.134 114.574 115.700 0.014 0.000 2.359 102 S HA -0.328 4.143 4.470 0.001 0.000 0.223 102 S C 1.977 176.637 174.600 0.101 0.000 1.039 102 S CA 1.679 59.911 58.200 0.053 0.000 1.042 102 S CB -0.692 62.549 63.200 0.069 0.000 0.915 102 S HN 0.798 nan 8.310 nan 0.000 0.439 103 H N 0.306 119.403 119.070 0.045 0.000 2.352 103 H HA -0.083 4.474 4.556 0.001 0.000 0.299 103 H C 2.108 177.476 175.328 0.067 0.000 1.097 103 H CA 1.822 57.917 56.048 0.079 0.000 1.311 103 H CB -0.706 29.114 29.762 0.095 0.000 1.377 103 H HN 0.384 nan 8.280 nan 0.000 0.504 104 C N 0.102 119.396 119.300 -0.009 0.000 2.435 104 C HA -0.041 4.420 4.460 0.001 0.000 0.279 104 C C 2.743 177.669 174.990 -0.106 0.000 1.321 104 C CA 0.327 59.293 59.018 -0.086 0.000 1.752 104 C CB -0.975 26.784 27.740 0.032 0.000 1.959 104 C HN 0.558 nan 8.230 nan 0.000 0.500 105 L N 0.565 121.762 121.223 -0.043 0.000 1.994 105 L HA -0.104 4.237 4.340 0.001 0.000 0.208 105 L C 2.413 179.243 176.870 -0.068 0.000 1.071 105 L CA 1.845 56.684 54.840 -0.002 0.000 0.745 105 L CB -1.543 40.547 42.059 0.052 0.000 0.892 105 L HN 0.358 nan 8.230 nan 0.000 0.431 106 L N -1.351 119.823 121.223 -0.081 0.000 2.043 106 L HA -0.247 4.094 4.340 0.001 0.000 0.212 106 L C 2.538 179.143 176.870 -0.442 0.000 1.075 106 L CA 0.824 55.564 54.840 -0.167 0.000 0.752 106 L CB -0.587 41.476 42.059 0.007 0.000 0.891 106 L HN 0.063 nan 8.230 nan 0.000 0.432 107 V N -0.817 118.855 119.914 -0.403 0.000 2.358 107 V HA -0.269 3.851 4.120 0.001 0.000 0.246 107 V C 2.526 178.389 176.094 -0.385 0.000 1.047 107 V CA 2.256 64.306 62.300 -0.416 0.000 1.035 107 V CB -0.605 30.986 31.823 -0.387 0.000 0.658 107 V HN 0.487 nan 8.190 nan 0.000 0.452 108 T N 0.399 114.778 114.554 -0.291 0.000 2.652 108 T HA -0.170 4.181 4.350 0.001 0.000 0.267 108 T C 1.899 176.394 174.700 -0.342 0.000 1.039 108 T CA 1.446 63.401 62.100 -0.242 0.000 1.153 108 T CB -0.337 68.454 68.868 -0.129 0.000 0.863 108 T HN 0.137 nan 8.240 nan 0.000 0.428 109 L N 1.330 122.330 121.223 -0.373 0.000 2.012 109 L HA -0.040 4.300 4.340 0.001 0.000 0.210 109 L C 2.847 179.365 176.870 -0.587 0.000 1.073 109 L CA 1.860 56.455 54.840 -0.408 0.000 0.748 109 L CB -1.538 40.346 42.059 -0.291 0.000 0.891 109 L HN 0.278 nan 8.230 nan 0.000 0.431 110 A N -1.021 121.193 122.820 -1.010 0.000 1.940 110 A HA -0.149 4.172 4.320 0.001 0.000 0.219 110 A C 2.388 179.709 177.584 -0.440 0.000 1.176 110 A CA 1.797 53.265 52.037 -0.949 0.000 0.631 110 A CB -0.775 17.610 19.000 -1.024 0.000 0.814 110 A HN 0.426 nan 8.150 nan 0.000 0.446 111 A N -2.207 120.339 122.820 -0.457 0.000 2.067 111 A HA -0.043 4.278 4.320 0.001 0.000 0.217 111 A C 1.920 179.175 177.584 -0.548 0.000 1.156 111 A CA 1.322 53.085 52.037 -0.457 0.000 0.683 111 A CB -0.498 18.190 19.000 -0.521 0.000 0.808 111 A HN 0.652 nan 8.150 nan 0.000 0.455 112 H N -1.676 117.183 119.070 -0.351 0.000 2.788 112 H HA 0.325 4.881 4.556 0.001 0.000 0.262 112 H C 0.106 175.330 175.328 -0.174 0.000 0.968 112 H CA 0.421 56.276 56.048 -0.322 0.000 1.218 112 H CB 0.461 29.817 29.762 -0.676 0.000 1.443 112 H HN 0.326 nan 8.280 nan 0.000 0.478 113 L N 2.983 124.175 121.223 -0.051 0.000 2.999 113 L HA 0.194 4.535 4.340 0.001 0.000 0.263 113 L C -1.536 175.365 176.870 0.052 0.000 1.320 113 L CA -1.223 53.633 54.840 0.028 0.000 0.913 113 L CB 1.113 43.209 42.059 0.063 0.000 1.296 113 L HN -0.056 nan 8.230 nan 0.000 0.546 114 P HA -0.316 nan 4.420 nan 0.000 0.217 114 P C 1.437 178.793 177.300 0.094 0.000 1.158 114 P CA 2.106 65.236 63.100 0.050 0.000 0.887 114 P CB 0.413 32.120 31.700 0.012 0.000 0.792 115 A N -0.411 122.454 122.820 0.074 0.000 1.968 115 A HA -0.151 4.169 4.320 0.001 0.000 0.217 115 A C 2.299 179.936 177.584 0.089 0.000 1.169 115 A CA 1.732 53.812 52.037 0.071 0.000 0.638 115 A CB -1.036 17.995 19.000 0.052 0.000 0.812 115 A HN 0.189 nan 8.150 nan 0.000 0.446 116 E N -1.195 119.074 120.200 0.115 0.000 2.216 116 E HA -0.018 4.333 4.350 0.001 0.000 0.192 116 E C 0.185 176.901 176.600 0.194 0.000 0.988 116 E CA 0.130 56.608 56.400 0.132 0.000 0.834 116 E CB -0.260 29.519 29.700 0.132 0.000 0.772 116 E HN 0.364 nan 8.360 nan 0.000 0.479 117 F N 2.599 122.565 119.950 0.026 0.000 2.678 117 F HA 0.151 4.678 4.527 0.001 0.000 0.358 117 F C 0.067 175.898 175.800 0.052 0.000 1.256 117 F CA -0.103 57.914 58.000 0.029 0.000 1.278 117 F CB -0.748 38.240 39.000 -0.019 0.000 1.681 117 F HN -0.142 nan 8.300 nan 0.000 0.661 118 T N 1.025 115.529 114.554 -0.083 0.000 2.847 118 T HA 0.321 4.672 4.350 0.001 0.000 0.279 118 T C -1.630 172.955 174.700 -0.192 0.000 0.984 118 T CA -1.766 60.278 62.100 -0.092 0.000 0.988 118 T CB 1.458 70.304 68.868 -0.036 0.000 1.040 118 T HN 0.067 nan 8.240 nan 0.000 0.528 119 P HA -0.084 nan 4.420 nan 0.000 0.214 119 P C 1.780 178.989 177.300 -0.151 0.000 1.163 119 P CA 1.779 64.796 63.100 -0.139 0.000 0.889 119 P CB -0.373 31.275 31.700 -0.088 0.000 0.790 120 A N -0.716 122.045 122.820 -0.098 0.000 1.892 120 A HA -0.204 4.116 4.320 0.001 0.000 0.218 120 A C 2.369 179.915 177.584 -0.062 0.000 1.188 120 A CA 2.204 54.197 52.037 -0.072 0.000 0.631 120 A CB -1.778 17.197 19.000 -0.043 0.000 0.822 120 A HN 0.044 nan 8.150 nan 0.000 0.447 121 V N -0.396 119.479 119.914 -0.065 0.000 2.358 121 V HA -0.286 3.834 4.120 0.001 0.000 0.246 121 V C 2.437 178.516 176.094 -0.025 0.000 1.047 121 V CA 2.222 64.507 62.300 -0.024 0.000 1.035 121 V CB -1.075 30.753 31.823 0.008 0.000 0.658 121 V HN 0.876 nan 8.190 nan 0.000 0.452 122 H N 0.198 119.029 119.070 -0.398 0.000 2.387 122 H HA -0.186 4.371 4.556 0.001 0.000 0.299 122 H C 2.195 177.443 175.328 -0.135 0.000 1.099 122 H CA 1.344 57.080 56.048 -0.521 0.000 1.315 122 H CB 0.157 29.301 29.762 -1.030 0.000 1.380 122 H HN 0.433 nan 8.280 nan 0.000 0.513 123 A N 0.164 122.935 122.820 -0.081 0.000 1.873 123 A HA -0.131 4.190 4.320 0.001 0.000 0.215 123 A C 2.611 180.208 177.584 0.022 0.000 1.186 123 A CA 1.522 53.511 52.037 -0.081 0.000 0.616 123 A CB -0.702 18.235 19.000 -0.106 0.000 0.823 123 A HN 0.475 nan 8.150 nan 0.000 0.442 124 S N -0.014 115.709 115.700 0.038 0.000 2.348 124 S HA -0.099 4.372 4.470 0.001 0.000 0.221 124 S C 1.857 176.545 174.600 0.146 0.000 1.033 124 S CA 1.403 59.646 58.200 0.071 0.000 1.010 124 S CB -0.544 62.684 63.200 0.046 0.000 0.891 124 S HN 0.477 nan 8.310 nan 0.000 0.442 125 L N 1.155 122.485 121.223 0.179 0.000 2.081 125 L HA -0.249 4.092 4.340 0.001 0.000 0.212 125 L C 2.354 179.396 176.870 0.287 0.000 1.080 125 L CA 1.744 56.748 54.840 0.273 0.000 0.754 125 L CB -0.555 41.702 42.059 0.329 0.000 0.893 125 L HN 0.365 nan 8.230 nan 0.000 0.433 126 D N -0.246 120.299 120.400 0.241 0.000 2.084 126 D HA -0.222 4.419 4.640 0.001 0.000 0.196 126 D C 2.246 178.619 176.300 0.122 0.000 0.985 126 D CA 1.228 55.343 54.000 0.191 0.000 0.826 126 D CB 0.088 40.990 40.800 0.169 0.000 0.978 126 D HN 0.029 nan 8.370 nan 0.000 0.456 127 K N -0.836 119.628 120.400 0.107 0.000 2.044 127 K HA -0.208 4.113 4.320 0.001 0.000 0.210 127 K C 2.107 178.759 176.600 0.088 0.000 1.049 127 K CA 1.367 57.698 56.287 0.074 0.000 0.927 127 K CB -0.447 32.093 32.500 0.066 0.000 0.713 127 K HN 0.198 nan 8.250 nan 0.000 0.443 128 F N 1.777 121.726 119.950 -0.001 0.000 2.065 128 F HA -0.238 4.289 4.527 0.001 0.000 0.298 128 F C 1.735 177.515 175.800 -0.034 0.000 1.112 128 F CA 1.622 59.608 58.000 -0.024 0.000 1.212 128 F CB -0.520 38.461 39.000 -0.033 0.000 0.975 128 F HN -0.012 nan 8.300 nan 0.000 0.476 129 L N -0.107 120.975 121.223 -0.235 0.000 2.265 129 L HA -0.170 4.170 4.340 0.001 0.000 0.215 129 L C 2.672 179.418 176.870 -0.206 0.000 1.117 129 L CA 0.940 55.587 54.840 -0.321 0.000 0.782 129 L CB -1.040 40.978 42.059 -0.067 0.000 0.914 129 L HN 0.336 nan 8.230 nan 0.000 0.441 130 A N -0.881 121.867 122.820 -0.120 0.000 1.968 130 A HA -0.110 4.210 4.320 0.001 0.000 0.217 130 A C 2.470 179.969 177.584 -0.141 0.000 1.169 130 A CA 1.652 53.635 52.037 -0.090 0.000 0.638 130 A CB -0.271 18.705 19.000 -0.040 0.000 0.812 130 A HN 0.370 nan 8.150 nan 0.000 0.446 131 S N -0.384 115.211 115.700 -0.175 0.000 2.362 131 S HA -0.079 4.392 4.470 0.001 0.000 0.221 131 S C 1.872 176.330 174.600 -0.236 0.000 1.032 131 S CA 1.126 59.221 58.200 -0.174 0.000 0.973 131 S CB -0.533 62.592 63.200 -0.124 0.000 0.849 131 S HN 0.284 nan 8.310 nan 0.000 0.465 132 V N 2.272 121.965 119.914 -0.370 0.000 2.282 132 V HA -0.215 3.905 4.120 0.001 0.000 0.249 132 V C 2.508 178.454 176.094 -0.247 0.000 1.057 132 V CA 2.094 64.187 62.300 -0.345 0.000 1.032 132 V CB -0.937 30.572 31.823 -0.524 0.000 0.645 132 V HN 0.447 nan 8.190 nan 0.000 0.447 133 S N -0.847 114.716 115.700 -0.228 0.000 2.382 133 S HA -0.217 4.254 4.470 0.001 0.000 0.228 133 S C 2.037 176.355 174.600 -0.470 0.000 1.027 133 S CA 1.941 59.946 58.200 -0.325 0.000 0.991 133 S CB -0.414 62.706 63.200 -0.133 0.000 0.823 133 S HN 0.690 nan 8.310 nan 0.000 0.469 134 T N 2.106 116.485 114.554 -0.290 0.000 2.708 134 T HA -0.059 4.292 4.350 0.001 0.000 0.266 134 T C 1.974 176.540 174.700 -0.224 0.000 1.037 134 T CA 1.290 63.244 62.100 -0.244 0.000 1.146 134 T CB -0.428 68.337 68.868 -0.172 0.000 0.865 134 T HN 0.176 nan 8.240 nan 0.000 0.435 135 V N 1.848 121.650 119.914 -0.187 0.000 2.255 135 V HA -0.144 3.977 4.120 0.001 0.000 0.247 135 V C 2.486 178.548 176.094 -0.054 0.000 1.051 135 V CA 1.598 63.839 62.300 -0.099 0.000 1.018 135 V CB -0.720 31.058 31.823 -0.075 0.000 0.641 135 V HN 0.467 nan 8.190 nan 0.000 0.445 136 L N 0.715 121.827 121.223 -0.186 0.000 2.353 136 L HA -0.118 4.223 4.340 0.001 0.000 0.220 136 L C 2.244 178.935 176.870 -0.297 0.000 1.133 136 L CA 1.824 56.540 54.840 -0.207 0.000 0.798 136 L CB -0.946 40.964 42.059 -0.249 0.000 0.922 136 L HN 0.624 nan 8.230 nan 0.000 0.445 137 T N -5.741 108.563 114.554 -0.416 0.000 3.069 137 T HA 0.146 4.496 4.350 0.001 0.000 0.252 137 T C 0.708 175.307 174.700 -0.168 0.000 1.053 137 T CA -0.273 61.616 62.100 -0.353 0.000 0.964 137 T CB 0.229 68.813 68.868 -0.474 0.000 1.005 137 T HN 0.010 nan 8.240 nan 0.000 0.532 138 S N 1.774 117.433 115.700 -0.068 0.000 2.462 138 S HA 0.422 4.893 4.470 0.001 0.000 0.294 138 S C -0.241 174.412 174.600 0.089 0.000 1.144 138 S CA -0.865 57.353 58.200 0.030 0.000 1.088 138 S CB 1.281 64.524 63.200 0.071 0.000 1.009 138 S HN 0.263 nan 8.310 nan 0.000 0.484 139 K N 3.002 123.382 120.400 -0.033 0.000 2.268 139 K HA 0.208 4.529 4.320 0.001 0.000 0.276 139 K C -0.680 175.962 176.600 0.069 0.000 1.080 139 K CA -0.177 55.988 56.287 -0.203 0.000 0.910 139 K CB 0.404 32.675 32.500 -0.383 0.000 1.163 139 K HN 0.855 nan 8.250 nan 0.000 0.465 140 Y N 0.540 120.857 120.300 0.029 0.000 2.738 140 Y HA 0.419 4.970 4.550 0.001 0.000 0.249 140 Y C -0.071 175.887 175.900 0.096 0.000 1.153 140 Y CA -0.991 57.138 58.100 0.049 0.000 1.165 140 Y CB 0.588 39.054 38.460 0.010 0.000 1.235 140 Y HN 0.179 nan 8.280 nan 0.000 0.559 141 R N 0.000 120.524 120.500 0.039 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 141 R CB 0.000 30.196 30.300 -0.174 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535