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 1qxe_1_C 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 0.000 176.097 176.094 0.004 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 4.057 125.290 121.223 0.016 0.000 2.305 2 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 2 L C 0.998 177.876 176.870 0.013 0.000 1.085 2 L CA 0.662 55.518 54.840 0.027 0.000 0.813 2 L CB 1.680 43.771 42.059 0.052 0.000 1.157 2 L HN 0.959 nan 8.230 nan 0.000 0.436 3 S N 3.368 119.074 115.700 0.009 0.000 2.655 3 S HA 0.443 4.913 4.470 -0.000 0.000 0.265 3 S C -1.883 172.717 174.600 0.001 0.000 1.240 3 S CA -1.006 57.195 58.200 0.002 0.000 0.986 3 S CB 0.618 63.817 63.200 -0.001 0.000 0.985 3 S HN 0.491 nan 8.310 nan 0.000 0.562 4 P HA -0.002 nan 4.420 nan 0.000 0.216 4 P C 1.544 178.840 177.300 -0.007 0.000 1.150 4 P CA 1.826 64.923 63.100 -0.005 0.000 0.837 4 P CB -0.257 31.439 31.700 -0.006 0.000 0.786 5 A N -0.211 122.605 122.820 -0.006 0.000 1.933 5 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 5 A C 2.018 179.597 177.584 -0.008 0.000 1.175 5 A CA 1.909 53.942 52.037 -0.007 0.000 0.628 5 A CB -1.339 17.657 19.000 -0.008 0.000 0.814 5 A HN 0.092 nan 8.150 nan 0.000 0.444 6 D N 0.000 120.398 120.400 -0.003 0.000 2.097 6 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 6 D C 1.926 178.218 176.300 -0.013 0.000 0.989 6 D CA 1.491 55.492 54.000 0.002 0.000 0.827 6 D CB -0.280 40.531 40.800 0.019 0.000 0.966 6 D HN 0.504 nan 8.370 nan 0.000 0.456 7 K N 0.140 120.531 120.400 -0.015 0.000 2.063 7 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 7 K C 2.224 178.796 176.600 -0.047 0.000 1.048 7 K CA 1.278 57.543 56.287 -0.037 0.000 0.928 7 K CB -0.252 32.234 32.500 -0.022 0.000 0.713 7 K HN 0.046 nan 8.250 nan 0.000 0.442 8 T N 1.452 115.989 114.554 -0.027 0.000 2.708 8 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 8 T C 1.612 176.301 174.700 -0.017 0.000 1.037 8 T CA 1.331 63.419 62.100 -0.020 0.000 1.146 8 T CB -0.260 68.601 68.868 -0.012 0.000 0.865 8 T HN 0.199 nan 8.240 nan 0.000 0.435 9 N N 0.902 119.592 118.700 -0.016 0.000 2.120 9 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 9 N C 1.987 177.491 175.510 -0.009 0.000 1.024 9 N CA 0.809 53.855 53.050 -0.006 0.000 0.852 9 N CB -0.730 37.755 38.487 -0.005 0.000 1.003 9 N HN 0.208 nan 8.380 nan 0.000 0.424 10 V N 1.627 121.505 119.914 -0.060 0.000 2.295 10 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 10 V C 2.214 178.249 176.094 -0.098 0.000 1.049 10 V CA 1.490 63.701 62.300 -0.148 0.000 1.024 10 V CB -0.360 31.230 31.823 -0.389 0.000 0.648 10 V HN 0.298 nan 8.190 nan 0.000 0.447 11 K N 0.189 120.540 120.400 -0.082 0.000 2.057 11 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 11 K C 2.319 178.945 176.600 0.044 0.000 1.049 11 K CA 1.486 57.761 56.287 -0.020 0.000 0.931 11 K CB -0.409 32.072 32.500 -0.032 0.000 0.714 11 K HN 0.474 nan 8.250 nan 0.000 0.440 12 A N 1.505 124.344 122.820 0.032 0.000 1.873 12 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 12 A C 2.381 180.011 177.584 0.077 0.000 1.186 12 A CA 1.827 53.891 52.037 0.044 0.000 0.616 12 A CB -0.717 18.301 19.000 0.029 0.000 0.823 12 A HN 0.329 nan 8.150 nan 0.000 0.442 13 A N -1.629 121.253 122.820 0.103 0.000 1.877 13 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 13 A C 2.168 179.883 177.584 0.218 0.000 1.186 13 A CA 1.310 53.441 52.037 0.157 0.000 0.620 13 A CB -0.937 18.174 19.000 0.185 0.000 0.822 13 A HN 0.822 nan 8.150 nan 0.000 0.443 14 W N 0.615 121.911 121.300 -0.006 0.000 2.402 14 W HA -0.115 4.544 4.660 -0.001 0.000 0.286 14 W C 2.094 178.619 176.519 0.010 0.000 1.221 14 W CA 1.114 58.461 57.345 0.003 0.000 1.257 14 W CB -0.165 29.258 29.460 -0.062 0.000 1.120 14 W HN 0.425 nan 8.180 nan 0.000 0.551 15 G N 0.901 109.766 108.800 0.108 0.000 2.418 15 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 15 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 15 G C 1.590 176.471 174.900 -0.031 0.000 1.158 15 G CA 0.759 45.869 45.100 0.017 0.000 0.771 15 G HN 0.044 nan 8.290 nan 0.000 0.545 16 K N 0.489 120.893 120.400 0.006 0.000 2.026 16 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 16 K C 2.621 179.206 176.600 -0.025 0.000 1.048 16 K CA 0.845 57.139 56.287 0.012 0.000 0.929 16 K CB -1.162 31.371 32.500 0.055 0.000 0.713 16 K HN 0.242 nan 8.250 nan 0.000 0.439 17 V N 0.897 120.760 119.914 -0.085 0.000 2.278 17 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 17 V C 1.885 177.811 176.094 -0.279 0.000 1.062 17 V CA 2.025 64.212 62.300 -0.189 0.000 1.038 17 V CB -1.428 30.058 31.823 -0.562 0.000 0.646 17 V HN 0.655 nan 8.190 nan 0.000 0.447 18 G N -0.141 108.459 108.800 -0.333 0.000 2.634 18 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.309 18 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.309 18 G C 1.057 175.752 174.900 -0.341 0.000 1.265 18 G CA 0.757 45.693 45.100 -0.274 0.000 0.998 18 G HN 1.287 nan 8.290 nan 0.000 0.551 19 A N -1.139 121.487 122.820 -0.324 0.000 2.216 19 A HA 0.095 4.414 4.320 -0.000 0.000 0.214 19 A C 1.736 179.003 177.584 -0.528 0.000 1.160 19 A CA 1.983 53.792 52.037 -0.380 0.000 0.725 19 A CB -0.509 18.271 19.000 -0.366 0.000 0.784 19 A HN 0.710 nan 8.150 nan 0.000 0.472 20 H N -0.882 117.891 119.070 -0.494 0.000 2.539 20 H HA 0.256 4.811 4.556 -0.000 0.000 0.267 20 H C 2.267 177.007 175.328 -0.980 0.000 0.982 20 H CA 0.589 56.161 56.048 -0.792 0.000 1.146 20 H CB -0.132 28.953 29.762 -1.128 0.000 1.382 20 H HN 0.563 nan 8.280 nan 0.000 0.577 21 A N 1.113 123.569 122.820 -0.606 0.000 1.884 21 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 21 A C 2.797 180.273 177.584 -0.180 0.000 1.197 21 A CA 1.916 53.679 52.037 -0.457 0.000 0.637 21 A CB -1.242 17.552 19.000 -0.343 0.000 0.827 21 A HN 0.463 nan 8.150 nan 0.000 0.450 22 G N -0.793 107.923 108.800 -0.141 0.000 2.440 22 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 22 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 22 G C 1.426 176.301 174.900 -0.041 0.000 1.154 22 G CA 1.182 46.252 45.100 -0.050 0.000 0.767 22 G HN 0.673 nan 8.290 nan 0.000 0.552 23 E N -0.513 119.614 120.200 -0.121 0.000 2.077 23 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 23 E C 2.304 178.954 176.600 0.084 0.000 0.989 23 E CA 1.013 57.385 56.400 -0.048 0.000 0.800 23 E CB -0.199 29.442 29.700 -0.098 0.000 0.746 23 E HN 0.503 nan 8.360 nan 0.000 0.452 24 Y N 0.239 120.478 120.300 -0.102 0.000 2.242 24 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 24 Y C 2.516 178.415 175.900 -0.003 0.000 1.137 24 Y CA 1.014 59.053 58.100 -0.101 0.000 1.181 24 Y CB -1.258 37.123 38.460 -0.132 0.000 0.989 24 Y HN 0.085 nan 8.280 nan 0.000 0.527 25 G N -0.368 108.549 108.800 0.195 0.000 2.422 25 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 25 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 25 G C 1.945 176.904 174.900 0.098 0.000 1.146 25 G CA 1.166 46.357 45.100 0.151 0.000 0.769 25 G HN 0.457 nan 8.290 nan 0.000 0.547 26 A N 0.603 123.480 122.820 0.095 0.000 1.929 26 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 26 A C 2.141 179.768 177.584 0.072 0.000 1.176 26 A CA 1.901 53.990 52.037 0.087 0.000 0.628 26 A CB -0.366 18.682 19.000 0.080 0.000 0.816 26 A HN 0.492 nan 8.150 nan 0.000 0.444 27 E N -0.009 120.242 120.200 0.085 0.000 2.107 27 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 27 E C 2.038 178.651 176.600 0.023 0.000 0.982 27 E CA 0.913 57.358 56.400 0.075 0.000 0.809 27 E CB -0.247 29.519 29.700 0.110 0.000 0.756 27 E HN 0.505 nan 8.360 nan 0.000 0.459 28 A N 1.181 124.010 122.820 0.015 0.000 1.902 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 28 A C 2.195 179.710 177.584 -0.115 0.000 1.181 28 A CA 1.157 53.174 52.037 -0.034 0.000 0.623 28 A CB -0.679 18.322 19.000 0.001 0.000 0.818 28 A HN 0.322 nan 8.150 nan 0.000 0.443 29 L N -0.889 120.249 121.223 -0.142 0.000 2.017 29 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 29 L C 2.722 179.345 176.870 -0.412 0.000 1.073 29 L CA 1.907 56.516 54.840 -0.385 0.000 0.745 29 L CB -0.535 41.389 42.059 -0.225 0.000 0.894 29 L HN 0.574 nan 8.230 nan 0.000 0.432 30 E N 0.361 120.516 120.200 -0.074 0.000 2.085 30 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 30 E C 2.357 178.965 176.600 0.015 0.000 0.994 30 E CA 1.191 57.632 56.400 0.068 0.000 0.801 30 E CB 0.108 29.880 29.700 0.120 0.000 0.743 30 E HN 0.383 nan 8.360 nan 0.000 0.453 31 R N -0.014 120.465 120.500 -0.036 0.000 2.081 31 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 31 R C 2.538 178.802 176.300 -0.059 0.000 1.131 31 R CA 1.640 57.712 56.100 -0.047 0.000 0.960 31 R CB -0.326 29.941 30.300 -0.055 0.000 0.856 31 R HN 0.321 nan 8.270 nan 0.000 0.436 32 M N 0.113 119.652 119.600 -0.101 0.000 2.067 32 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 32 M C 1.424 177.737 176.300 0.021 0.000 1.069 32 M CA 1.829 57.117 55.300 -0.020 0.000 1.117 32 M CB -0.063 32.399 32.600 -0.231 0.000 1.334 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.644 120.614 119.950 0.033 0.000 2.161 33 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 33 F C 2.178 177.979 175.800 0.002 0.000 1.089 33 F CA 1.233 59.241 58.000 0.015 0.000 1.282 33 F CB -1.086 37.893 39.000 -0.036 0.000 1.010 33 F HN 0.170 nan 8.300 nan 0.000 0.485 34 L N -1.405 119.903 121.223 0.141 0.000 2.072 34 L HA -0.153 4.186 4.340 -0.000 0.000 0.205 34 L C 2.422 179.241 176.870 -0.085 0.000 1.079 34 L CA 1.159 56.018 54.840 0.033 0.000 0.752 34 L CB -0.582 41.481 42.059 0.006 0.000 0.906 34 L HN 0.042 nan 8.230 nan 0.000 0.436 35 S N -0.813 114.750 115.700 -0.229 0.000 2.414 35 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 35 S C 0.257 174.383 174.600 -0.790 0.000 1.022 35 S CA 0.769 58.608 58.200 -0.603 0.000 0.958 35 S CB 0.062 62.691 63.200 -0.953 0.000 0.797 35 S HN 0.191 nan 8.310 nan 0.000 0.493 36 F N 1.275 121.267 119.950 0.069 0.000 2.660 36 F HA 0.375 4.902 4.527 -0.000 0.000 0.352 36 F C -1.946 173.924 175.800 0.117 0.000 1.257 36 F CA -2.580 55.466 58.000 0.078 0.000 1.200 36 F CB 0.959 39.997 39.000 0.064 0.000 1.473 36 F HN -0.044 nan 8.300 nan 0.000 0.561 37 P HA -0.233 nan 4.420 nan 0.000 0.218 37 P C 1.563 178.982 177.300 0.198 0.000 1.146 37 P CA 1.932 65.138 63.100 0.177 0.000 0.820 37 P CB -0.228 31.532 31.700 0.101 0.000 0.778 38 T N -2.503 112.175 114.554 0.206 0.000 2.849 38 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 38 T C 1.769 176.630 174.700 0.268 0.000 1.066 38 T CA 2.076 64.290 62.100 0.189 0.000 1.130 38 T CB -1.888 67.082 68.868 0.170 0.000 0.864 38 T HN 0.305 nan 8.240 nan 0.000 0.481 39 T N 0.168 114.931 114.554 0.348 0.000 2.962 39 T HA 0.026 4.376 4.350 -0.000 0.000 0.270 39 T C 1.765 176.815 174.700 0.584 0.000 1.088 39 T CA 0.695 63.079 62.100 0.473 0.000 1.127 39 T CB -0.474 68.620 68.868 0.377 0.000 0.883 39 T HN 0.471 nan 8.240 nan 0.000 0.493 40 K N 1.351 121.981 120.400 0.384 0.000 2.283 40 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 40 K C 2.556 179.227 176.600 0.117 0.000 1.048 40 K CA 1.537 57.915 56.287 0.152 0.000 0.948 40 K CB -0.433 32.047 32.500 -0.033 0.000 0.742 40 K HN 0.678 nan 8.250 nan 0.000 0.458 41 T N -1.954 112.658 114.554 0.096 0.000 3.051 41 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 41 T C 1.498 176.085 174.700 -0.189 0.000 1.127 41 T CA 0.773 62.828 62.100 -0.075 0.000 1.107 41 T CB -0.293 68.491 68.868 -0.139 0.000 0.898 41 T HN 0.184 nan 8.240 nan 0.000 0.517 42 Y N 0.167 120.452 120.300 -0.026 0.000 2.544 42 Y HA 0.363 4.913 4.550 -0.000 0.000 0.286 42 Y C 0.461 176.001 175.900 -0.601 0.000 1.141 42 Y CA -0.291 57.652 58.100 -0.262 0.000 1.299 42 Y CB 0.133 38.432 38.460 -0.269 0.000 1.030 42 Y HN 0.248 nan 8.280 nan 0.000 0.543 43 F N 0.561 120.390 119.950 -0.202 0.000 2.627 43 F HA 0.324 4.851 4.527 -0.000 0.000 0.329 43 F C -1.622 173.997 175.800 -0.302 0.000 1.378 43 F CA -2.613 55.115 58.000 -0.453 0.000 1.134 43 F CB 0.384 38.909 39.000 -0.792 0.000 1.229 43 F HN -0.111 nan 8.300 nan 0.000 0.537 44 P HA -0.191 nan 4.420 nan 0.000 0.216 44 P C 0.676 177.840 177.300 -0.226 0.000 1.150 44 P CA 1.835 64.758 63.100 -0.295 0.000 0.837 44 P CB 0.053 31.460 31.700 -0.489 0.000 0.786 45 H N -2.804 116.371 119.070 0.175 0.000 2.539 45 H HA 0.216 4.772 4.556 -0.000 0.000 0.269 45 H C 0.321 175.801 175.328 0.254 0.000 0.980 45 H CA -0.636 55.520 56.048 0.181 0.000 1.152 45 H CB -0.376 29.471 29.762 0.143 0.000 1.407 45 H HN 0.072 nan 8.280 nan 0.000 0.564 46 F N 1.325 121.307 119.950 0.054 0.000 2.371 46 F HA 0.113 4.640 4.527 -0.000 0.000 0.329 46 F C 0.642 176.423 175.800 -0.032 0.000 1.107 46 F CA -1.534 56.479 58.000 0.022 0.000 1.137 46 F CB 0.752 39.751 39.000 -0.001 0.000 1.214 46 F HN 0.045 nan 8.300 nan 0.000 0.536 47 D N 3.093 123.547 120.400 0.090 0.000 2.380 47 D HA 0.149 4.789 4.640 -0.000 0.000 0.230 47 D C -0.050 176.273 176.300 0.039 0.000 1.154 47 D CA -0.154 53.867 54.000 0.036 0.000 0.859 47 D CB 0.501 41.299 40.800 -0.002 0.000 1.045 47 D HN 0.201 nan 8.370 nan 0.000 0.495 48 L N 3.143 124.358 121.223 -0.014 0.000 2.728 48 L HA 0.119 4.459 4.340 -0.000 0.000 0.235 48 L C 0.941 177.814 176.870 0.005 0.000 1.197 48 L CA -0.055 54.742 54.840 -0.070 0.000 0.992 48 L CB -1.699 40.174 42.059 -0.311 0.000 1.263 48 L HN 0.337 nan 8.230 nan 0.000 0.484 49 S N -1.284 114.431 115.700 0.025 0.000 2.585 49 S HA 0.110 4.580 4.470 -0.000 0.000 0.273 49 S C 0.265 174.912 174.600 0.079 0.000 1.339 49 S CA -0.375 57.858 58.200 0.056 0.000 1.028 49 S CB 0.532 63.758 63.200 0.045 0.000 0.906 49 S HN 0.483 nan 8.310 nan 0.000 0.528 50 H N 1.184 120.276 119.070 0.037 0.000 3.094 50 H HA 0.330 4.885 4.556 -0.000 0.000 0.320 50 H C 1.616 176.969 175.328 0.041 0.000 1.000 50 H CA 1.497 57.571 56.048 0.043 0.000 1.413 50 H CB -0.447 29.334 29.762 0.031 0.000 1.405 50 H HN 1.282 nan 8.280 nan 0.000 0.586 51 G N 3.374 111.830 108.800 -0.574 0.000 2.168 51 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 51 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 51 G C 0.458 175.263 174.900 -0.157 0.000 0.977 51 G CA 0.677 45.521 45.100 -0.428 0.000 0.659 51 G HN 1.212 nan 8.290 nan 0.000 0.533 52 S N -0.202 115.451 115.700 -0.078 0.000 2.558 52 S HA 0.550 5.019 4.470 -0.000 0.000 0.288 52 S C 1.783 176.373 174.600 -0.018 0.000 1.318 52 S CA 0.598 58.781 58.200 -0.030 0.000 1.056 52 S CB 1.572 64.773 63.200 0.001 0.000 0.853 52 S HN 1.768 nan 8.310 nan 0.000 0.505 53 A N 2.551 125.358 122.820 -0.021 0.000 2.015 53 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 53 A C 2.273 179.853 177.584 -0.006 0.000 1.163 53 A CA 1.570 53.598 52.037 -0.015 0.000 0.646 53 A CB -0.925 18.062 19.000 -0.021 0.000 0.806 53 A HN 0.997 nan 8.150 nan 0.000 0.448 54 Q N -0.323 119.459 119.800 -0.029 0.000 2.079 54 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 54 Q C 1.837 177.878 176.000 0.068 0.000 0.974 54 Q CA 1.865 57.626 55.803 -0.071 0.000 0.840 54 Q CB -0.167 28.437 28.738 -0.224 0.000 0.898 54 Q HN 0.389 nan 8.270 nan 0.000 0.430 55 V N 1.224 121.216 119.914 0.130 0.000 2.427 55 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 55 V C 2.096 178.301 176.094 0.184 0.000 1.051 55 V CA 1.927 64.366 62.300 0.232 0.000 1.048 55 V CB -0.433 31.509 31.823 0.198 0.000 0.666 55 V HN 0.340 nan 8.190 nan 0.000 0.456 56 K N 0.438 120.899 120.400 0.101 0.000 2.057 56 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 56 K C 2.273 178.926 176.600 0.088 0.000 1.049 56 K CA 1.520 57.851 56.287 0.074 0.000 0.931 56 K CB -0.634 31.884 32.500 0.030 0.000 0.714 56 K HN 0.542 nan 8.250 nan 0.000 0.440 57 G N 0.554 109.410 108.800 0.093 0.000 2.408 57 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 57 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 57 G C 1.310 176.301 174.900 0.152 0.000 1.150 57 G CA 1.015 46.171 45.100 0.093 0.000 0.776 57 G HN 0.331 nan 8.290 nan 0.000 0.542 58 H N 0.548 119.708 119.070 0.151 0.000 2.395 58 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 58 H C 2.703 178.142 175.328 0.184 0.000 1.070 58 H CA 1.614 57.804 56.048 0.237 0.000 1.356 58 H CB -0.408 29.614 29.762 0.435 0.000 1.401 58 H HN 0.237 nan 8.280 nan 0.000 0.524 59 G N 0.431 109.331 108.800 0.166 0.000 2.442 59 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 59 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 59 G C 1.693 176.625 174.900 0.054 0.000 1.141 59 G CA 0.869 46.027 45.100 0.097 0.000 0.763 59 G HN 0.424 nan 8.290 nan 0.000 0.554 60 K N 0.554 120.981 120.400 0.046 0.000 2.057 60 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 60 K C 2.482 179.099 176.600 0.029 0.000 1.049 60 K CA 1.404 57.711 56.287 0.033 0.000 0.931 60 K CB -0.177 32.339 32.500 0.026 0.000 0.714 60 K HN 0.231 nan 8.250 nan 0.000 0.440 61 K N 0.165 120.558 120.400 -0.011 0.000 2.057 61 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 61 K C 2.045 178.635 176.600 -0.018 0.000 1.049 61 K CA 1.438 57.709 56.287 -0.027 0.000 0.931 61 K CB -0.070 32.376 32.500 -0.090 0.000 0.714 61 K HN -0.009 nan 8.250 nan 0.000 0.440 62 V N 1.474 121.353 119.914 -0.059 0.000 2.295 62 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 62 V C 2.387 178.541 176.094 0.101 0.000 1.049 62 V CA 2.088 64.396 62.300 0.012 0.000 1.024 62 V CB -0.737 31.098 31.823 0.021 0.000 0.648 62 V HN 0.373 nan 8.190 nan 0.000 0.447 63 A N -0.066 122.841 122.820 0.144 0.000 1.908 63 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 63 A C 1.991 179.738 177.584 0.273 0.000 1.181 63 A CA 2.153 54.355 52.037 0.275 0.000 0.627 63 A CB -0.676 18.451 19.000 0.212 0.000 0.818 63 A HN 0.552 nan 8.150 nan 0.000 0.445 64 D N -0.080 120.418 120.400 0.165 0.000 2.178 64 D HA -0.012 4.628 4.640 -0.000 0.000 0.202 64 D C 2.184 178.569 176.300 0.142 0.000 0.974 64 D CA 1.348 55.438 54.000 0.150 0.000 0.841 64 D CB -0.375 40.483 40.800 0.096 0.000 0.953 64 D HN 0.443 nan 8.370 nan 0.000 0.478 65 A N 0.629 123.516 122.820 0.113 0.000 1.898 65 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 65 A C 2.367 180.002 177.584 0.085 0.000 1.181 65 A CA 0.781 52.872 52.037 0.089 0.000 0.620 65 A CB -0.690 18.353 19.000 0.071 0.000 0.819 65 A HN 0.190 nan 8.150 nan 0.000 0.442 66 L N -0.814 120.458 121.223 0.082 0.000 2.056 66 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 66 L C 2.779 179.628 176.870 -0.036 0.000 1.078 66 L CA 1.709 56.544 54.840 -0.007 0.000 0.749 66 L CB -0.898 41.069 42.059 -0.153 0.000 0.901 66 L HN 0.330 nan 8.230 nan 0.000 0.433 67 T N -0.570 114.076 114.554 0.153 0.000 2.720 67 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 67 T C 1.695 176.490 174.700 0.158 0.000 1.037 67 T CA 1.810 64.062 62.100 0.254 0.000 1.144 67 T CB -0.340 68.770 68.868 0.404 0.000 0.864 67 T HN 0.293 nan 8.240 nan 0.000 0.444 68 N N 1.401 120.200 118.700 0.166 0.000 2.120 68 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 68 N C 1.896 177.561 175.510 0.258 0.000 1.024 68 N CA 1.551 54.726 53.050 0.209 0.000 0.852 68 N CB -0.471 38.102 38.487 0.143 0.000 1.003 68 N HN 0.359 nan 8.380 nan 0.000 0.424 69 A N -0.007 122.922 122.820 0.182 0.000 1.902 69 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 69 A C 2.448 180.178 177.584 0.243 0.000 1.181 69 A CA 1.587 53.756 52.037 0.220 0.000 0.623 69 A CB -0.940 18.178 19.000 0.197 0.000 0.818 69 A HN 0.175 nan 8.150 nan 0.000 0.443 70 V N -0.156 119.817 119.914 0.098 0.000 2.332 70 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 70 V C 2.928 178.990 176.094 -0.053 0.000 1.055 70 V CA 1.972 64.188 62.300 -0.140 0.000 1.038 70 V CB -1.048 30.582 31.823 -0.322 0.000 0.651 70 V HN 0.610 nan 8.190 nan 0.000 0.450 71 A N -1.413 121.403 122.820 -0.005 0.000 2.168 71 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 71 A C 1.352 178.716 177.584 -0.368 0.000 1.152 71 A CA 1.103 53.054 52.037 -0.143 0.000 0.716 71 A CB -0.493 18.432 19.000 -0.126 0.000 0.794 71 A HN 0.756 nan 8.150 nan 0.000 0.465 72 H N -2.420 116.672 119.070 0.037 0.000 2.637 72 H HA 0.241 4.797 4.556 -0.000 0.000 0.245 72 H C 1.039 176.393 175.328 0.044 0.000 1.190 72 H CA 0.041 56.111 56.048 0.036 0.000 0.934 72 H CB 0.477 30.262 29.762 0.039 0.000 1.950 72 H HN 0.096 nan 8.280 nan 0.000 0.614 73 V N 0.317 120.293 119.914 0.103 0.000 2.546 73 V HA -0.237 3.883 4.120 -0.000 0.000 0.254 73 V C 1.086 177.228 176.094 0.080 0.000 1.076 73 V CA 2.218 64.588 62.300 0.115 0.000 1.087 73 V CB 0.038 31.900 31.823 0.065 0.000 0.674 73 V HN 0.557 nan 8.190 nan 0.000 0.470 74 D N -0.672 119.762 120.400 0.056 0.000 2.340 74 D HA 0.049 4.689 4.640 -0.000 0.000 0.220 74 D C 0.477 176.801 176.300 0.039 0.000 1.039 74 D CA 0.694 54.716 54.000 0.037 0.000 0.866 74 D CB 0.350 41.163 40.800 0.022 0.000 0.913 74 D HN 0.575 nan 8.370 nan 0.000 0.523 75 D N -0.280 120.161 120.400 0.068 0.000 3.100 75 D HA 0.148 4.787 4.640 -0.000 0.000 0.350 75 D C 1.277 177.608 176.300 0.052 0.000 1.310 75 D CA -0.071 53.960 54.000 0.052 0.000 0.741 75 D CB 0.110 40.956 40.800 0.077 0.000 1.248 75 D HN -0.199 nan 8.370 nan 0.000 0.527 76 M N -0.092 119.526 119.600 0.030 0.000 2.132 76 M HA 0.038 4.518 4.480 -0.000 0.000 0.263 76 M C -0.829 175.461 176.300 -0.016 0.000 1.065 76 M CA 1.398 56.709 55.300 0.017 0.000 1.122 76 M CB -1.087 31.510 32.600 -0.006 0.000 1.365 76 M HN 0.108 nan 8.290 nan 0.000 0.411 77 P HA -0.173 nan 4.420 nan 0.000 0.216 77 P C 0.933 178.288 177.300 0.093 0.000 1.153 77 P CA 1.486 64.497 63.100 -0.149 0.000 0.858 77 P CB -0.175 31.278 31.700 -0.412 0.000 0.789 78 N N -0.516 118.212 118.700 0.047 0.000 2.142 78 N HA -0.119 4.620 4.740 -0.000 0.000 0.186 78 N C 1.586 177.110 175.510 0.025 0.000 1.023 78 N CA 1.568 54.657 53.050 0.065 0.000 0.852 78 N CB -0.881 37.624 38.487 0.030 0.000 0.998 78 N HN -0.055 nan 8.380 nan 0.000 0.424 79 A N -0.184 122.621 122.820 -0.025 0.000 2.067 79 A HA 0.092 4.411 4.320 -0.000 0.000 0.219 79 A C 1.612 179.178 177.584 -0.029 0.000 1.158 79 A CA 0.765 52.737 52.037 -0.109 0.000 0.661 79 A CB -0.304 18.577 19.000 -0.198 0.000 0.801 79 A HN 0.370 nan 8.150 nan 0.000 0.452 80 L N 0.197 121.443 121.223 0.039 0.000 2.910 80 L HA 0.064 4.403 4.340 -0.000 0.000 0.252 80 L C 2.147 179.086 176.870 0.114 0.000 1.195 80 L CA 0.530 55.411 54.840 0.067 0.000 1.003 80 L CB 0.057 42.149 42.059 0.054 0.000 1.328 80 L HN 0.468 nan 8.230 nan 0.000 0.540 81 S N 0.980 116.749 115.700 0.116 0.000 2.359 81 S HA -0.296 4.174 4.470 -0.000 0.000 0.223 81 S C 2.201 176.789 174.600 -0.020 0.000 1.039 81 S CA 1.308 59.536 58.200 0.047 0.000 1.042 81 S CB -0.368 62.852 63.200 0.034 0.000 0.915 81 S HN 0.402 nan 8.310 nan 0.000 0.439 82 A N 1.992 124.821 122.820 0.015 0.000 1.908 82 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 82 A C 2.415 180.040 177.584 0.069 0.000 1.181 82 A CA 1.578 53.631 52.037 0.027 0.000 0.627 82 A CB -0.911 18.110 19.000 0.034 0.000 0.818 82 A HN 0.555 nan 8.150 nan 0.000 0.445 83 L N -0.686 120.601 121.223 0.107 0.000 2.141 83 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 83 L C 2.929 179.951 176.870 0.253 0.000 1.094 83 L CA 1.422 56.391 54.840 0.214 0.000 0.763 83 L CB -0.400 41.773 42.059 0.190 0.000 0.908 83 L HN 0.552 nan 8.230 nan 0.000 0.437 84 S N -0.039 115.735 115.700 0.124 0.000 2.368 84 S HA -0.256 4.213 4.470 -0.000 0.000 0.224 84 S C 1.672 176.304 174.600 0.053 0.000 1.029 84 S CA 1.881 60.132 58.200 0.085 0.000 0.988 84 S CB -0.168 63.055 63.200 0.038 0.000 0.838 84 S HN 0.512 nan 8.310 nan 0.000 0.462 85 D N 0.332 120.731 120.400 -0.001 0.000 2.104 85 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 85 D C 1.961 178.311 176.300 0.084 0.000 0.994 85 D CA 1.361 55.381 54.000 0.032 0.000 0.830 85 D CB -0.383 40.426 40.800 0.015 0.000 0.959 85 D HN 0.374 nan 8.370 nan 0.000 0.452 86 L N -0.174 121.094 121.223 0.075 0.000 2.017 86 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 86 L C 1.901 178.755 176.870 -0.028 0.000 1.073 86 L CA 2.049 56.891 54.840 0.003 0.000 0.745 86 L CB -0.863 41.173 42.059 -0.038 0.000 0.894 86 L HN 0.183 nan 8.230 nan 0.000 0.432 87 H N -1.179 117.948 119.070 0.095 0.000 2.415 87 H HA 0.217 4.773 4.556 -0.000 0.000 0.297 87 H C 2.018 177.414 175.328 0.112 0.000 1.048 87 H CA 1.238 57.368 56.048 0.137 0.000 1.365 87 H CB -0.185 29.729 29.762 0.252 0.000 1.421 87 H HN 0.470 nan 8.280 nan 0.000 0.533 88 A N -0.565 122.372 122.820 0.195 0.000 1.911 88 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 88 A C 1.967 179.642 177.584 0.152 0.000 1.189 88 A CA 1.139 53.252 52.037 0.127 0.000 0.639 88 A CB -0.405 18.633 19.000 0.063 0.000 0.839 88 A HN 0.563 nan 8.150 nan 0.000 0.449 89 H N -0.852 118.226 119.070 0.013 0.000 2.418 89 H HA 0.137 4.693 4.556 -0.000 0.000 0.300 89 H C 1.882 177.212 175.328 0.004 0.000 1.041 89 H CA 1.034 57.080 56.048 -0.003 0.000 1.364 89 H CB 0.260 30.004 29.762 -0.030 0.000 1.439 89 H HN 0.385 nan 8.280 nan 0.000 0.540 90 K N 0.178 120.556 120.400 -0.037 0.000 2.078 90 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 90 K C 2.189 178.758 176.600 -0.052 0.000 1.043 90 K CA 0.563 56.776 56.287 -0.122 0.000 0.960 90 K CB 0.306 32.742 32.500 -0.108 0.000 0.761 90 K HN 0.166 nan 8.250 nan 0.000 0.448 91 L N 0.430 121.648 121.223 -0.009 0.000 2.270 91 L HA 0.094 4.434 4.340 -0.000 0.000 0.210 91 L C 0.146 177.086 176.870 0.117 0.000 1.104 91 L CA 0.165 55.024 54.840 0.032 0.000 0.804 91 L CB -0.170 41.893 42.059 0.007 0.000 0.937 91 L HN 0.179 nan 8.230 nan 0.000 0.450 92 R N 0.118 120.693 120.500 0.125 0.000 3.264 92 R HA -0.131 4.208 4.340 -0.000 0.000 0.251 92 R C -0.575 175.864 176.300 0.230 0.000 0.971 92 R CA -0.187 56.001 56.100 0.148 0.000 0.658 92 R CB -2.056 28.305 30.300 0.101 0.000 1.095 92 R HN 0.059 nan 8.270 nan 0.000 0.443 93 V N 1.198 121.268 119.914 0.261 0.000 2.521 93 V HA -0.015 4.105 4.120 -0.000 0.000 0.286 93 V C 1.144 177.376 176.094 0.230 0.000 1.034 93 V CA -0.090 62.358 62.300 0.246 0.000 1.045 93 V CB 1.071 32.987 31.823 0.155 0.000 0.974 93 V HN 0.217 nan 8.190 nan 0.000 0.480 94 D N 8.042 128.585 120.400 0.238 0.000 2.458 94 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 94 D C -1.153 175.251 176.300 0.172 0.000 1.146 94 D CA -1.525 52.580 54.000 0.175 0.000 0.877 94 D CB 1.811 42.717 40.800 0.177 0.000 1.176 94 D HN 0.288 nan 8.370 nan 0.000 0.461 95 P HA -0.170 nan 4.420 nan 0.000 0.221 95 P C 1.619 179.005 177.300 0.143 0.000 1.145 95 P CA 0.351 63.536 63.100 0.141 0.000 0.795 95 P CB 0.265 31.973 31.700 0.012 0.000 0.775 96 V N 1.026 120.986 119.914 0.076 0.000 2.392 96 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 96 V C 2.097 178.179 176.094 -0.020 0.000 1.059 96 V CA 2.083 64.393 62.300 0.017 0.000 1.051 96 V CB -1.163 30.661 31.823 0.001 0.000 0.658 96 V HN 0.079 nan 8.190 nan 0.000 0.455 97 N N -0.396 118.299 118.700 -0.008 0.000 2.289 97 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 97 N C 1.639 177.027 175.510 -0.202 0.000 1.016 97 N CA 1.756 54.727 53.050 -0.131 0.000 0.872 97 N CB -0.405 37.946 38.487 -0.226 0.000 0.973 97 N HN 0.560 nan 8.380 nan 0.000 0.433 98 F N 1.807 121.690 119.950 -0.113 0.000 2.259 98 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 98 F C 2.179 177.925 175.800 -0.090 0.000 1.088 98 F CA 0.807 58.745 58.000 -0.103 0.000 1.358 98 F CB 0.079 39.016 39.000 -0.105 0.000 1.040 98 F HN -0.128 nan 8.300 nan 0.000 0.505 99 K N 0.399 120.834 120.400 0.058 0.000 2.097 99 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 99 K C 2.130 178.696 176.600 -0.056 0.000 1.050 99 K CA 1.057 57.344 56.287 0.000 0.000 0.938 99 K CB -0.865 31.611 32.500 -0.040 0.000 0.718 99 K HN 0.337 nan 8.250 nan 0.000 0.442 100 L N 0.345 121.463 121.223 -0.174 0.000 2.027 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 100 L C 2.455 179.285 176.870 -0.066 0.000 1.074 100 L CA 0.551 55.219 54.840 -0.286 0.000 0.745 100 L CB -0.594 41.132 42.059 -0.555 0.000 0.898 100 L HN 0.049 nan 8.230 nan 0.000 0.433 101 L N -0.377 120.776 121.223 -0.117 0.000 2.046 101 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 101 L C 2.604 179.457 176.870 -0.028 0.000 1.077 101 L CA 1.735 56.512 54.840 -0.105 0.000 0.747 101 L CB -0.561 41.368 42.059 -0.216 0.000 0.896 101 L HN 0.089 nan 8.230 nan 0.000 0.432 102 S N -1.365 114.338 115.700 0.005 0.000 2.356 102 S HA -0.276 4.193 4.470 -0.000 0.000 0.223 102 S C 1.957 176.616 174.600 0.098 0.000 1.032 102 S CA 1.461 59.695 58.200 0.057 0.000 1.005 102 S CB -0.616 62.628 63.200 0.074 0.000 0.867 102 S HN 0.770 nan 8.310 nan 0.000 0.449 103 H N 0.521 119.608 119.070 0.029 0.000 2.353 103 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 103 H C 2.064 177.429 175.328 0.061 0.000 1.090 103 H CA 1.730 57.814 56.048 0.060 0.000 1.327 103 H CB -0.728 29.072 29.762 0.064 0.000 1.383 103 H HN 0.372 nan 8.280 nan 0.000 0.508 104 C N -0.141 119.126 119.300 -0.055 0.000 2.435 104 C HA 0.000 4.460 4.460 -0.000 0.000 0.279 104 C C 2.912 177.829 174.990 -0.122 0.000 1.321 104 C CA 0.645 59.589 59.018 -0.125 0.000 1.752 104 C CB -1.090 26.645 27.740 -0.008 0.000 1.959 104 C HN 0.540 nan 8.230 nan 0.000 0.500 105 L N 0.122 121.317 121.223 -0.048 0.000 2.093 105 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 105 L C 2.509 179.350 176.870 -0.049 0.000 1.085 105 L CA 1.326 56.168 54.840 0.003 0.000 0.755 105 L CB -0.424 41.690 42.059 0.091 0.000 0.904 105 L HN 0.353 nan 8.230 nan 0.000 0.435 106 L N -1.394 119.790 121.223 -0.065 0.000 2.056 106 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 106 L C 2.476 179.123 176.870 -0.372 0.000 1.078 106 L CA 0.754 55.526 54.840 -0.112 0.000 0.749 106 L CB -0.490 41.585 42.059 0.026 0.000 0.901 106 L HN 0.065 nan 8.230 nan 0.000 0.433 107 V N -0.518 119.173 119.914 -0.372 0.000 2.407 107 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 107 V C 2.536 178.419 176.094 -0.352 0.000 1.055 107 V CA 2.259 64.328 62.300 -0.384 0.000 1.049 107 V CB -0.654 30.941 31.823 -0.380 0.000 0.662 107 V HN 0.484 nan 8.190 nan 0.000 0.455 108 T N 0.212 114.600 114.554 -0.277 0.000 2.737 108 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 108 T C 1.878 176.357 174.700 -0.368 0.000 1.038 108 T CA 1.298 63.257 62.100 -0.235 0.000 1.144 108 T CB -0.286 68.495 68.868 -0.145 0.000 0.866 108 T HN 0.159 nan 8.240 nan 0.000 0.434 109 L N 1.382 122.356 121.223 -0.416 0.000 2.012 109 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 109 L C 2.848 179.298 176.870 -0.699 0.000 1.073 109 L CA 1.781 56.335 54.840 -0.477 0.000 0.748 109 L CB -1.384 40.525 42.059 -0.251 0.000 0.891 109 L HN 0.251 nan 8.230 nan 0.000 0.431 110 A N -0.824 121.319 122.820 -1.128 0.000 1.908 110 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 110 A C 2.436 179.729 177.584 -0.484 0.000 1.181 110 A CA 2.008 53.406 52.037 -1.065 0.000 0.627 110 A CB -0.943 17.507 19.000 -0.916 0.000 0.818 110 A HN 0.424 nan 8.150 nan 0.000 0.445 111 A N -2.076 120.485 122.820 -0.431 0.000 2.015 111 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 111 A C 1.940 179.240 177.584 -0.474 0.000 1.163 111 A CA 1.400 53.204 52.037 -0.388 0.000 0.646 111 A CB -0.626 18.138 19.000 -0.392 0.000 0.806 111 A HN 0.683 nan 8.150 nan 0.000 0.448 112 H N -1.533 117.309 119.070 -0.381 0.000 2.648 112 H HA 0.312 4.868 4.556 -0.000 0.000 0.265 112 H C -0.127 175.073 175.328 -0.214 0.000 0.961 112 H CA 0.362 56.205 56.048 -0.342 0.000 1.185 112 H CB 0.406 29.778 29.762 -0.651 0.000 1.449 112 H HN 0.311 nan 8.280 nan 0.000 0.523 113 L N 2.857 124.018 121.223 -0.104 0.000 2.784 113 L HA 0.205 4.545 4.340 -0.000 0.000 0.241 113 L C -1.617 175.270 176.870 0.029 0.000 1.352 113 L CA -1.206 53.632 54.840 -0.003 0.000 0.911 113 L CB 1.240 43.336 42.059 0.062 0.000 1.227 113 L HN -0.066 nan 8.230 nan 0.000 0.501 114 P HA -0.164 nan 4.420 nan 0.000 0.220 114 P C 1.184 178.515 177.300 0.052 0.000 1.148 114 P CA 1.117 64.227 63.100 0.017 0.000 0.803 114 P CB 0.530 32.220 31.700 -0.016 0.000 0.782 115 A N -0.550 122.300 122.820 0.050 0.000 2.267 115 A HA 0.066 4.386 4.320 -0.000 0.000 0.213 115 A C 1.766 179.391 177.584 0.069 0.000 1.192 115 A CA 0.573 52.641 52.037 0.051 0.000 0.851 115 A CB -0.064 18.958 19.000 0.036 0.000 0.881 115 A HN 0.018 nan 8.150 nan 0.000 0.494 116 E N -1.924 118.338 120.200 0.102 0.000 2.606 116 E HA 0.134 4.484 4.350 -0.000 0.000 0.224 116 E C -0.683 176.019 176.600 0.170 0.000 0.930 116 E CA -0.271 56.197 56.400 0.114 0.000 1.125 116 E CB 0.124 29.887 29.700 0.106 0.000 1.123 116 E HN 0.445 nan 8.360 nan 0.000 0.522 117 F N 4.317 124.283 119.950 0.026 0.000 2.659 117 F HA 0.082 4.609 4.527 -0.000 0.000 0.360 117 F C 0.730 176.565 175.800 0.058 0.000 1.218 117 F CA -0.383 57.638 58.000 0.035 0.000 1.317 117 F CB -0.437 38.561 39.000 -0.003 0.000 1.697 117 F HN -0.240 nan 8.300 nan 0.000 0.637 118 T N 1.198 115.707 114.554 -0.076 0.000 2.766 118 T HA 0.218 4.568 4.350 -0.000 0.000 0.295 118 T C -1.585 173.002 174.700 -0.188 0.000 1.024 118 T CA -1.442 60.608 62.100 -0.084 0.000 1.018 118 T CB 1.124 69.966 68.868 -0.044 0.000 1.002 118 T HN 0.135 nan 8.240 nan 0.000 0.532 119 P HA -0.019 nan 4.420 nan 0.000 0.216 119 P C 1.623 178.837 177.300 -0.142 0.000 1.150 119 P CA 1.483 64.508 63.100 -0.126 0.000 0.837 119 P CB -0.285 31.368 31.700 -0.079 0.000 0.786 120 A N -0.885 121.875 122.820 -0.101 0.000 1.930 120 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 120 A C 2.321 179.859 177.584 -0.076 0.000 1.175 120 A CA 1.473 53.464 52.037 -0.077 0.000 0.627 120 A CB -1.574 17.398 19.000 -0.047 0.000 0.815 120 A HN 0.011 nan 8.150 nan 0.000 0.443 121 V N -0.395 119.458 119.914 -0.102 0.000 2.358 121 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 121 V C 2.433 178.452 176.094 -0.125 0.000 1.047 121 V CA 2.287 64.534 62.300 -0.088 0.000 1.035 121 V CB -0.971 30.805 31.823 -0.078 0.000 0.658 121 V HN 0.873 nan 8.190 nan 0.000 0.452 122 H N 0.115 118.876 119.070 -0.515 0.000 2.319 122 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 122 H C 2.231 177.463 175.328 -0.160 0.000 1.092 122 H CA 1.537 57.233 56.048 -0.586 0.000 1.302 122 H CB 0.072 29.321 29.762 -0.855 0.000 1.373 122 H HN 0.418 nan 8.280 nan 0.000 0.497 123 A N 0.172 122.960 122.820 -0.054 0.000 1.877 123 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 123 A C 2.602 180.205 177.584 0.031 0.000 1.186 123 A CA 1.775 53.782 52.037 -0.050 0.000 0.620 123 A CB -0.765 18.178 19.000 -0.095 0.000 0.822 123 A HN 0.507 nan 8.150 nan 0.000 0.443 124 S N -0.212 115.505 115.700 0.029 0.000 2.383 124 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 124 S C 1.812 176.485 174.600 0.122 0.000 1.026 124 S CA 1.308 59.542 58.200 0.056 0.000 0.981 124 S CB -0.407 62.808 63.200 0.025 0.000 0.818 124 S HN 0.486 nan 8.310 nan 0.000 0.472 125 L N 1.092 122.404 121.223 0.149 0.000 2.093 125 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 125 L C 2.339 179.368 176.870 0.266 0.000 1.085 125 L CA 1.411 56.396 54.840 0.241 0.000 0.755 125 L CB -0.516 41.712 42.059 0.280 0.000 0.904 125 L HN 0.304 nan 8.230 nan 0.000 0.435 126 D N 0.111 120.650 120.400 0.232 0.000 2.097 126 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 126 D C 2.152 178.529 176.300 0.129 0.000 0.989 126 D CA 1.371 55.490 54.000 0.198 0.000 0.827 126 D CB 0.188 41.109 40.800 0.201 0.000 0.966 126 D HN 0.119 nan 8.370 nan 0.000 0.456 127 K N -0.760 119.709 120.400 0.115 0.000 2.097 127 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 127 K C 2.024 178.682 176.600 0.096 0.000 1.049 127 K CA 0.929 57.264 56.287 0.080 0.000 0.933 127 K CB -0.333 32.207 32.500 0.067 0.000 0.717 127 K HN 0.222 nan 8.250 nan 0.000 0.442 128 F N 1.939 121.887 119.950 -0.004 0.000 2.102 128 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 128 F C 1.695 177.473 175.800 -0.036 0.000 1.105 128 F CA 1.322 59.303 58.000 -0.031 0.000 1.239 128 F CB -0.267 38.704 39.000 -0.048 0.000 0.991 128 F HN -0.123 nan 8.300 nan 0.000 0.474 129 L N -0.104 121.028 121.223 -0.151 0.000 2.093 129 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 129 L C 2.781 179.546 176.870 -0.176 0.000 1.085 129 L CA 1.025 55.720 54.840 -0.242 0.000 0.755 129 L CB -1.150 40.900 42.059 -0.015 0.000 0.904 129 L HN 0.264 nan 8.230 nan 0.000 0.435 130 A N -0.588 122.180 122.820 -0.088 0.000 1.898 130 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 130 A C 2.510 180.014 177.584 -0.133 0.000 1.181 130 A CA 1.971 53.965 52.037 -0.073 0.000 0.620 130 A CB -0.517 18.465 19.000 -0.030 0.000 0.819 130 A HN 0.364 nan 8.150 nan 0.000 0.442 131 S N -0.364 115.239 115.700 -0.161 0.000 2.356 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 131 S C 1.900 176.351 174.600 -0.248 0.000 1.032 131 S CA 1.404 59.498 58.200 -0.177 0.000 1.005 131 S CB -0.522 62.597 63.200 -0.136 0.000 0.867 131 S HN 0.332 nan 8.310 nan 0.000 0.449 132 V N 1.854 121.541 119.914 -0.379 0.000 2.287 132 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 132 V C 2.459 178.391 176.094 -0.270 0.000 1.053 132 V CA 1.963 64.046 62.300 -0.361 0.000 1.027 132 V CB -0.947 30.568 31.823 -0.513 0.000 0.646 132 V HN 0.435 nan 8.190 nan 0.000 0.447 133 S N -0.431 115.127 115.700 -0.236 0.000 2.370 133 S HA -0.227 4.242 4.470 -0.000 0.000 0.226 133 S C 2.060 176.379 174.600 -0.468 0.000 1.033 133 S CA 2.032 60.025 58.200 -0.345 0.000 1.011 133 S CB -0.461 62.672 63.200 -0.112 0.000 0.852 133 S HN 0.699 nan 8.310 nan 0.000 0.457 134 T N 2.005 116.389 114.554 -0.283 0.000 2.746 134 T HA -0.049 4.300 4.350 -0.000 0.000 0.267 134 T C 1.948 176.519 174.700 -0.216 0.000 1.039 134 T CA 1.202 63.163 62.100 -0.230 0.000 1.142 134 T CB -0.395 68.375 68.868 -0.163 0.000 0.866 134 T HN 0.196 nan 8.240 nan 0.000 0.444 135 V N 1.615 121.406 119.914 -0.205 0.000 2.295 135 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 135 V C 2.459 178.529 176.094 -0.040 0.000 1.049 135 V CA 1.454 63.678 62.300 -0.127 0.000 1.024 135 V CB -0.647 31.102 31.823 -0.124 0.000 0.648 135 V HN 0.453 nan 8.190 nan 0.000 0.447 136 L N 0.650 121.748 121.223 -0.208 0.000 2.275 136 L HA -0.093 4.246 4.340 -0.000 0.000 0.215 136 L C 2.305 178.996 176.870 -0.297 0.000 1.119 136 L CA 1.817 56.511 54.840 -0.243 0.000 0.790 136 L CB -0.783 41.037 42.059 -0.399 0.000 0.919 136 L HN 0.596 nan 8.230 nan 0.000 0.443 137 T N -5.528 108.775 114.554 -0.418 0.000 3.069 137 T HA 0.159 4.509 4.350 -0.000 0.000 0.252 137 T C 0.684 175.325 174.700 -0.099 0.000 1.053 137 T CA -0.271 61.652 62.100 -0.294 0.000 0.964 137 T CB 0.249 68.875 68.868 -0.404 0.000 1.005 137 T HN -0.017 nan 8.240 nan 0.000 0.532 138 S N 1.600 117.287 115.700 -0.021 0.000 2.509 138 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 138 S C -0.343 174.344 174.600 0.145 0.000 1.118 138 S CA -0.931 57.315 58.200 0.078 0.000 1.074 138 S CB 1.283 64.549 63.200 0.110 0.000 1.038 138 S HN 0.307 nan 8.310 nan 0.000 0.498 139 K N 2.894 123.337 120.400 0.072 0.000 2.299 139 K HA 0.231 4.551 4.320 -0.000 0.000 0.268 139 K C -0.869 175.739 176.600 0.013 0.000 1.075 139 K CA -0.302 55.957 56.287 -0.047 0.000 0.936 139 K CB 0.525 32.970 32.500 -0.091 0.000 1.228 139 K HN 0.825 nan 8.250 nan 0.000 0.454 140 Y N 0.182 120.443 120.300 -0.065 0.000 2.706 140 Y HA 0.363 4.913 4.550 -0.000 0.000 0.255 140 Y C 0.203 176.072 175.900 -0.052 0.000 1.163 140 Y CA -1.024 57.042 58.100 -0.057 0.000 1.174 140 Y CB 0.145 38.576 38.460 -0.048 0.000 1.200 140 Y HN 0.170 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.373 120.500 -0.212 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.008 56.100 -0.154 0.000 0.921 141 R CB 0.000 30.178 30.300 -0.203 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535