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 1cmy_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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 1.832 123.066 121.223 0.019 0.000 1.990 2 L HA -0.047 4.293 4.340 -0.000 0.000 0.618 2 L C -0.163 176.720 176.870 0.023 0.000 1.001 2 L CA 0.309 55.169 54.840 0.034 0.000 1.310 2 L CB -0.981 41.112 42.059 0.056 0.000 2.076 2 L HN 0.839 nan 8.230 nan 0.000 1.017 3 S N 2.018 117.728 115.700 0.017 0.000 2.669 3 S HA 0.643 5.113 4.470 -0.000 0.000 0.270 3 S C -1.672 172.934 174.600 0.009 0.000 1.225 3 S CA -1.067 57.139 58.200 0.010 0.000 0.991 3 S CB 1.581 64.784 63.200 0.005 0.000 0.987 3 S HN 0.427 nan 8.310 nan 0.000 0.552 4 P HA -0.033 nan 4.420 nan 0.000 0.220 4 P C 1.232 178.533 177.300 0.001 0.000 1.144 4 P CA 1.624 64.725 63.100 0.003 0.000 0.800 4 P CB -0.195 31.506 31.700 0.002 0.000 0.772 5 A N -0.260 122.560 122.820 0.001 0.000 1.855 5 A HA -0.144 4.176 4.320 -0.000 0.000 0.213 5 A C 2.013 179.596 177.584 -0.002 0.000 1.195 5 A CA 1.530 53.566 52.037 -0.002 0.000 0.610 5 A CB -1.226 17.772 19.000 -0.003 0.000 0.837 5 A HN 0.047 nan 8.150 nan 0.000 0.444 6 D N 0.141 120.543 120.400 0.004 0.000 2.137 6 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 6 D C 1.876 178.174 176.300 -0.004 0.000 0.998 6 D CA 1.816 55.822 54.000 0.010 0.000 0.839 6 D CB -0.423 40.395 40.800 0.030 0.000 0.962 6 D HN 0.571 nan 8.370 nan 0.000 0.446 7 K N 0.476 120.877 120.400 0.001 0.000 2.089 7 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 7 K C 1.920 178.501 176.600 -0.032 0.000 1.048 7 K CA 1.778 58.057 56.287 -0.013 0.000 0.926 7 K CB -0.244 32.256 32.500 0.001 0.000 0.714 7 K HN 0.061 nan 8.250 nan 0.000 0.448 8 T N 0.964 115.507 114.554 -0.018 0.000 2.737 8 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 8 T C 1.587 176.277 174.700 -0.017 0.000 1.038 8 T CA 1.704 63.795 62.100 -0.015 0.000 1.144 8 T CB -0.359 68.505 68.868 -0.007 0.000 0.866 8 T HN 0.464 nan 8.240 nan 0.000 0.434 9 N N 0.461 119.150 118.700 -0.018 0.000 2.043 9 N HA -0.111 4.629 4.740 -0.000 0.000 0.193 9 N C 1.924 177.418 175.510 -0.027 0.000 1.037 9 N CA 1.230 54.272 53.050 -0.013 0.000 0.851 9 N CB -0.253 38.227 38.487 -0.012 0.000 1.027 9 N HN 0.108 nan 8.380 nan 0.000 0.422 10 V N 1.544 121.403 119.914 -0.090 0.000 2.287 10 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 10 V C 1.980 177.981 176.094 -0.155 0.000 1.053 10 V CA 1.707 63.869 62.300 -0.230 0.000 1.027 10 V CB -0.459 31.089 31.823 -0.458 0.000 0.646 10 V HN 0.294 nan 8.190 nan 0.000 0.447 11 K N -0.029 120.309 120.400 -0.104 0.000 2.211 11 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 11 K C 2.244 178.869 176.600 0.042 0.000 1.050 11 K CA 1.244 57.513 56.287 -0.030 0.000 0.945 11 K CB -0.309 32.172 32.500 -0.032 0.000 0.732 11 K HN 0.510 nan 8.250 nan 0.000 0.451 12 A N 1.400 124.240 122.820 0.033 0.000 1.854 12 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 12 A C 2.376 180.013 177.584 0.088 0.000 1.192 12 A CA 1.498 53.565 52.037 0.051 0.000 0.611 12 A CB -0.743 18.277 19.000 0.032 0.000 0.832 12 A HN 0.277 nan 8.150 nan 0.000 0.442 13 A N -1.561 121.327 122.820 0.113 0.000 1.908 13 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 13 A C 2.165 179.878 177.584 0.214 0.000 1.181 13 A CA 1.375 53.511 52.037 0.166 0.000 0.627 13 A CB -0.913 18.210 19.000 0.206 0.000 0.818 13 A HN 0.807 nan 8.150 nan 0.000 0.445 14 W N 0.377 121.663 121.300 -0.024 0.000 2.381 14 W HA -0.123 4.537 4.660 -0.000 0.000 0.301 14 W C 2.305 178.821 176.519 -0.005 0.000 1.205 14 W CA 1.280 58.612 57.345 -0.022 0.000 1.285 14 W CB -0.437 28.975 29.460 -0.081 0.000 1.133 14 W HN 0.443 nan 8.180 nan 0.000 0.521 15 G N 1.045 109.937 108.800 0.154 0.000 2.476 15 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 15 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 15 G C 1.583 176.490 174.900 0.012 0.000 1.164 15 G CA 1.080 46.218 45.100 0.063 0.000 0.768 15 G HN 0.085 nan 8.290 nan 0.000 0.560 16 K N 0.290 120.708 120.400 0.030 0.000 2.063 16 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 16 K C 2.654 179.248 176.600 -0.010 0.000 1.048 16 K CA 0.983 57.284 56.287 0.023 0.000 0.928 16 K CB -0.923 31.610 32.500 0.055 0.000 0.713 16 K HN 0.319 nan 8.250 nan 0.000 0.442 17 V N 0.615 120.480 119.914 -0.081 0.000 2.287 17 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 17 V C 1.754 177.721 176.094 -0.212 0.000 1.053 17 V CA 1.672 63.862 62.300 -0.184 0.000 1.027 17 V CB -1.386 30.127 31.823 -0.516 0.000 0.646 17 V HN 0.613 nan 8.190 nan 0.000 0.447 18 G N -0.049 108.608 108.800 -0.239 0.000 2.574 18 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.282 18 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.282 18 G C 1.021 175.757 174.900 -0.274 0.000 1.257 18 G CA 0.509 45.499 45.100 -0.183 0.000 0.956 18 G HN 1.179 nan 8.290 nan 0.000 0.560 19 A N -1.509 121.159 122.820 -0.253 0.000 2.139 19 A HA -0.076 4.244 4.320 -0.000 0.000 0.221 19 A C 1.798 179.099 177.584 -0.471 0.000 1.159 19 A CA 2.294 54.131 52.037 -0.334 0.000 0.662 19 A CB -0.639 18.156 19.000 -0.341 0.000 0.796 19 A HN 0.773 nan 8.150 nan 0.000 0.463 20 H N -0.903 117.872 119.070 -0.493 0.000 2.547 20 H HA 0.236 4.792 4.556 -0.000 0.000 0.266 20 H C 2.313 176.987 175.328 -1.089 0.000 0.988 20 H CA 0.561 56.125 56.048 -0.806 0.000 1.147 20 H CB -0.159 28.933 29.762 -1.117 0.000 1.365 20 H HN 0.586 nan 8.280 nan 0.000 0.589 21 A N 1.287 123.709 122.820 -0.662 0.000 1.869 21 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 21 A C 2.800 180.191 177.584 -0.322 0.000 1.203 21 A CA 2.000 53.697 52.037 -0.566 0.000 0.638 21 A CB -1.290 17.434 19.000 -0.459 0.000 0.831 21 A HN 0.471 nan 8.150 nan 0.000 0.450 22 G N -0.669 107.994 108.800 -0.229 0.000 2.422 22 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 22 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 22 G C 1.374 176.214 174.900 -0.099 0.000 1.146 22 G CA 0.988 46.022 45.100 -0.109 0.000 0.769 22 G HN 0.713 nan 8.290 nan 0.000 0.547 23 E N -0.200 119.886 120.200 -0.190 0.000 2.118 23 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 23 E C 2.182 178.807 176.600 0.043 0.000 0.992 23 E CA 1.092 57.433 56.400 -0.098 0.000 0.804 23 E CB -0.249 29.365 29.700 -0.144 0.000 0.741 23 E HN 0.568 nan 8.360 nan 0.000 0.458 24 Y N 0.399 120.616 120.300 -0.139 0.000 2.337 24 Y HA 0.083 4.633 4.550 -0.000 0.000 0.293 24 Y C 2.621 178.480 175.900 -0.068 0.000 1.123 24 Y CA 0.577 58.571 58.100 -0.177 0.000 1.201 24 Y CB -1.185 37.111 38.460 -0.273 0.000 1.011 24 Y HN 0.043 nan 8.280 nan 0.000 0.545 25 G N -0.179 108.689 108.800 0.114 0.000 2.432 25 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 25 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 25 G C 1.855 176.803 174.900 0.080 0.000 1.135 25 G CA 1.071 46.233 45.100 0.105 0.000 0.767 25 G HN 0.453 nan 8.290 nan 0.000 0.550 26 A N 0.389 123.256 122.820 0.078 0.000 1.975 26 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 26 A C 2.077 179.709 177.584 0.080 0.000 1.170 26 A CA 1.600 53.688 52.037 0.085 0.000 0.656 26 A CB -0.245 18.804 19.000 0.082 0.000 0.821 26 A HN 0.458 nan 8.150 nan 0.000 0.449 27 E N 0.280 120.531 120.200 0.085 0.000 2.150 27 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 27 E C 2.012 178.631 176.600 0.032 0.000 0.985 27 E CA 0.918 57.367 56.400 0.082 0.000 0.814 27 E CB -0.224 29.535 29.700 0.097 0.000 0.752 27 E HN 0.502 nan 8.360 nan 0.000 0.466 28 A N 1.295 124.127 122.820 0.019 0.000 1.877 28 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 28 A C 2.211 179.732 177.584 -0.105 0.000 1.186 28 A CA 1.214 53.239 52.037 -0.020 0.000 0.620 28 A CB -0.697 18.315 19.000 0.019 0.000 0.822 28 A HN 0.325 nan 8.150 nan 0.000 0.443 29 L N -0.924 120.212 121.223 -0.145 0.000 2.027 29 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 29 L C 2.717 179.273 176.870 -0.523 0.000 1.074 29 L CA 1.795 56.358 54.840 -0.463 0.000 0.745 29 L CB -0.557 41.329 42.059 -0.289 0.000 0.898 29 L HN 0.616 nan 8.230 nan 0.000 0.433 30 E N 0.578 120.733 120.200 -0.076 0.000 2.049 30 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 30 E C 2.342 178.964 176.600 0.036 0.000 1.007 30 E CA 1.470 57.938 56.400 0.114 0.000 0.809 30 E CB 0.049 29.840 29.700 0.152 0.000 0.749 30 E HN 0.354 nan 8.360 nan 0.000 0.450 31 R N -0.037 120.450 120.500 -0.021 0.000 2.105 31 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 31 R C 2.574 178.855 176.300 -0.032 0.000 1.135 31 R CA 1.824 57.908 56.100 -0.026 0.000 0.967 31 R CB -0.360 29.922 30.300 -0.029 0.000 0.861 31 R HN 0.380 nan 8.270 nan 0.000 0.442 32 M N 0.048 119.591 119.600 -0.095 0.000 2.086 32 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 32 M C 1.317 177.641 176.300 0.039 0.000 1.067 32 M CA 1.818 57.104 55.300 -0.023 0.000 1.116 32 M CB -0.094 32.355 32.600 -0.251 0.000 1.348 32 M HN -0.012 nan 8.290 nan 0.000 0.407 33 F N 0.659 120.665 119.950 0.094 0.000 2.171 33 F HA -0.160 4.367 4.527 0.000 0.000 0.300 33 F C 1.882 177.704 175.800 0.038 0.000 1.090 33 F CA 1.111 59.155 58.000 0.073 0.000 1.293 33 F CB -1.144 37.875 39.000 0.031 0.000 1.013 33 F HN 0.179 nan 8.300 nan 0.000 0.486 34 L N -1.154 120.161 121.223 0.153 0.000 2.162 34 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 34 L C 2.318 179.139 176.870 -0.082 0.000 1.086 34 L CA 1.325 56.191 54.840 0.043 0.000 0.778 34 L CB -1.266 40.805 42.059 0.019 0.000 0.928 34 L HN -0.067 nan 8.230 nan 0.000 0.446 35 S N -1.187 114.386 115.700 -0.212 0.000 2.406 35 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 35 S C 0.177 174.238 174.600 -0.900 0.000 1.030 35 S CA 0.554 58.376 58.200 -0.629 0.000 0.958 35 S CB -0.067 62.647 63.200 -0.811 0.000 0.811 35 S HN 0.205 nan 8.310 nan 0.000 0.489 36 F N 0.967 120.964 119.950 0.078 0.000 2.686 36 F HA 0.410 4.937 4.527 0.000 0.000 0.365 36 F C -2.453 173.431 175.800 0.139 0.000 1.196 36 F CA -2.445 55.607 58.000 0.087 0.000 1.198 36 F CB 1.187 40.227 39.000 0.065 0.000 1.454 36 F HN -0.069 nan 8.300 nan 0.000 0.539 37 P HA -0.086 nan 4.420 nan 0.000 0.226 37 P C 1.498 178.920 177.300 0.202 0.000 1.153 37 P CA 1.185 64.401 63.100 0.195 0.000 0.777 37 P CB -0.122 31.646 31.700 0.112 0.000 0.794 38 T N -3.298 111.384 114.554 0.214 0.000 2.951 38 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 38 T C 1.739 176.584 174.700 0.242 0.000 1.073 38 T CA 1.790 63.998 62.100 0.180 0.000 1.134 38 T CB -1.696 67.266 68.868 0.157 0.000 0.884 38 T HN 0.228 nan 8.240 nan 0.000 0.479 39 T N 0.673 115.429 114.554 0.337 0.000 2.867 39 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 39 T C 1.871 176.916 174.700 0.574 0.000 1.057 39 T CA 0.630 63.006 62.100 0.460 0.000 1.136 39 T CB -0.443 68.666 68.868 0.402 0.000 0.874 39 T HN 0.269 nan 8.240 nan 0.000 0.466 40 K N 0.764 121.434 120.400 0.450 0.000 2.362 40 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 40 K C 2.215 178.907 176.600 0.153 0.000 1.045 40 K CA 1.330 57.760 56.287 0.238 0.000 0.936 40 K CB -0.551 32.001 32.500 0.087 0.000 0.747 40 K HN 0.420 nan 8.250 nan 0.000 0.467 41 T N 0.213 114.844 114.554 0.130 0.000 2.849 41 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 41 T C 1.214 175.807 174.700 -0.177 0.000 1.066 41 T CA 1.235 63.295 62.100 -0.066 0.000 1.130 41 T CB -0.182 68.570 68.868 -0.193 0.000 0.864 41 T HN 0.283 nan 8.240 nan 0.000 0.481 42 Y N -0.711 119.538 120.300 -0.086 0.000 2.519 42 Y HA 0.256 4.806 4.550 0.000 0.000 0.287 42 Y C 0.607 176.156 175.900 -0.585 0.000 1.128 42 Y CA -0.092 57.800 58.100 -0.346 0.000 1.282 42 Y CB -0.030 38.133 38.460 -0.494 0.000 1.027 42 Y HN 0.169 nan 8.280 nan 0.000 0.551 43 F N 0.991 120.879 119.950 -0.103 0.000 2.532 43 F HA 0.351 4.878 4.527 -0.000 0.000 0.313 43 F C -1.844 173.891 175.800 -0.108 0.000 1.301 43 F CA -2.519 55.266 58.000 -0.358 0.000 1.154 43 F CB 0.464 38.925 39.000 -0.899 0.000 1.335 43 F HN -0.092 nan 8.300 nan 0.000 0.542 44 P HA -0.155 nan 4.420 nan 0.000 0.229 44 P C 0.874 178.315 177.300 0.236 0.000 1.160 44 P CA 1.453 64.647 63.100 0.156 0.000 0.777 44 P CB -0.087 31.671 31.700 0.097 0.000 0.814 45 H N -2.898 116.310 119.070 0.230 0.000 2.487 45 H HA 0.321 4.877 4.556 -0.000 0.000 0.290 45 H C -0.636 174.836 175.328 0.239 0.000 1.081 45 H CA -0.888 55.277 56.048 0.194 0.000 1.116 45 H CB -0.790 29.062 29.762 0.151 0.000 1.560 45 H HN -0.038 nan 8.280 nan 0.000 0.548 46 F N 1.301 121.064 119.950 -0.311 0.000 2.480 46 F HA 0.245 4.772 4.527 0.000 0.000 0.329 46 F C 0.149 175.839 175.800 -0.182 0.000 1.091 46 F CA -1.358 56.461 58.000 -0.302 0.000 0.972 46 F CB 1.824 40.643 39.000 -0.301 0.000 1.150 46 F HN 0.015 nan 8.300 nan 0.000 0.467 47 D N 2.752 123.131 120.400 -0.035 0.000 2.393 47 D HA 0.236 4.876 4.640 -0.000 0.000 0.232 47 D C 0.250 176.533 176.300 -0.029 0.000 1.192 47 D CA -0.043 53.938 54.000 -0.033 0.000 0.882 47 D CB 0.537 41.310 40.800 -0.045 0.000 1.038 47 D HN 0.218 nan 8.370 nan 0.000 0.499 48 L N 2.784 123.970 121.223 -0.061 0.000 2.627 48 L HA 0.138 4.478 4.340 -0.000 0.000 0.232 48 L C 0.745 177.611 176.870 -0.007 0.000 1.150 48 L CA 0.176 54.946 54.840 -0.116 0.000 0.917 48 L CB -1.745 40.145 42.059 -0.281 0.000 1.104 48 L HN 0.351 nan 8.230 nan 0.000 0.445 49 S N -2.740 112.969 115.700 0.015 0.000 2.592 49 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 49 S C 1.365 176.023 174.600 0.097 0.000 1.326 49 S CA -0.268 57.965 58.200 0.056 0.000 1.024 49 S CB 1.173 64.394 63.200 0.036 0.000 0.921 49 S HN 0.418 nan 8.310 nan 0.000 0.527 50 H N 2.959 122.047 119.070 0.030 0.000 2.322 50 H HA -0.228 4.328 4.556 -0.000 0.000 0.266 50 H C 1.869 177.220 175.328 0.037 0.000 1.106 50 H CA 2.529 58.599 56.048 0.035 0.000 1.253 50 H CB -1.103 28.674 29.762 0.026 0.000 1.538 50 H HN 0.819 nan 8.280 nan 0.000 0.656 51 G N -0.043 108.518 108.800 -0.399 0.000 3.210 51 G HA2 0.024 3.984 3.960 -0.000 0.000 0.220 51 G HA3 0.024 3.984 3.960 -0.000 0.000 0.220 51 G C 0.162 174.964 174.900 -0.164 0.000 1.200 51 G CA 0.506 45.349 45.100 -0.428 0.000 0.834 51 G HN 0.645 nan 8.290 nan 0.000 0.524 52 S N 0.361 116.013 115.700 -0.080 0.000 2.673 52 S HA 0.226 4.696 4.470 -0.000 0.000 0.308 52 S C 1.799 176.377 174.600 -0.038 0.000 1.246 52 S CA 0.277 58.453 58.200 -0.041 0.000 1.077 52 S CB 0.602 63.797 63.200 -0.010 0.000 0.814 52 S HN 0.515 nan 8.310 nan 0.000 0.503 53 A N 4.621 127.412 122.820 -0.048 0.000 2.119 53 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 53 A C 2.087 179.651 177.584 -0.033 0.000 1.153 53 A CA 1.214 53.228 52.037 -0.038 0.000 0.692 53 A CB -0.367 18.608 19.000 -0.042 0.000 0.799 53 A HN 0.914 nan 8.150 nan 0.000 0.458 54 Q N -0.791 118.971 119.800 -0.065 0.000 2.016 54 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 54 Q C 2.071 178.099 176.000 0.048 0.000 0.978 54 Q CA 1.665 57.391 55.803 -0.129 0.000 0.833 54 Q CB -0.240 28.290 28.738 -0.348 0.000 0.895 54 Q HN 0.424 nan 8.270 nan 0.000 0.427 55 V N 0.784 120.757 119.914 0.099 0.000 2.407 55 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 55 V C 2.080 178.272 176.094 0.163 0.000 1.055 55 V CA 1.672 64.084 62.300 0.188 0.000 1.049 55 V CB -0.337 31.581 31.823 0.158 0.000 0.662 55 V HN 0.227 nan 8.190 nan 0.000 0.455 56 K N 0.723 121.175 120.400 0.087 0.000 2.009 56 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 56 K C 2.055 178.700 176.600 0.075 0.000 1.049 56 K CA 1.756 58.078 56.287 0.058 0.000 0.929 56 K CB -1.098 31.409 32.500 0.011 0.000 0.714 56 K HN 0.480 nan 8.250 nan 0.000 0.440 57 G N -1.643 107.208 108.800 0.084 0.000 2.484 57 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 57 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 57 G C 1.378 176.375 174.900 0.161 0.000 1.130 57 G CA 0.804 45.959 45.100 0.092 0.000 0.784 57 G HN 0.392 nan 8.290 nan 0.000 0.543 58 H N 0.573 119.727 119.070 0.140 0.000 2.395 58 H HA 0.068 4.624 4.556 0.000 0.000 0.299 58 H C 2.702 178.121 175.328 0.151 0.000 1.070 58 H CA 1.549 57.722 56.048 0.207 0.000 1.356 58 H CB -0.338 29.617 29.762 0.322 0.000 1.401 58 H HN 0.209 nan 8.280 nan 0.000 0.524 59 G N 0.502 109.386 108.800 0.141 0.000 2.469 59 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 59 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 59 G C 1.626 176.547 174.900 0.034 0.000 1.136 59 G CA 0.862 46.007 45.100 0.076 0.000 0.759 59 G HN 0.364 nan 8.290 nan 0.000 0.562 60 K N 0.154 120.570 120.400 0.027 0.000 2.103 60 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 60 K C 2.598 179.207 176.600 0.015 0.000 1.052 60 K CA 0.792 57.087 56.287 0.015 0.000 0.945 60 K CB -0.111 32.394 32.500 0.008 0.000 0.722 60 K HN 0.195 nan 8.250 nan 0.000 0.443 61 K N 0.629 121.017 120.400 -0.021 0.000 1.991 61 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 61 K C 2.137 178.712 176.600 -0.042 0.000 1.049 61 K CA 1.495 57.752 56.287 -0.050 0.000 0.932 61 K CB -0.333 32.096 32.500 -0.118 0.000 0.717 61 K HN -0.054 nan 8.250 nan 0.000 0.441 62 V N 1.472 121.326 119.914 -0.100 0.000 2.255 62 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 62 V C 2.445 178.602 176.094 0.105 0.000 1.051 62 V CA 2.092 64.394 62.300 0.003 0.000 1.018 62 V CB -0.814 31.012 31.823 0.006 0.000 0.641 62 V HN 0.406 nan 8.190 nan 0.000 0.445 63 A N -0.139 122.756 122.820 0.125 0.000 1.892 63 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 63 A C 1.998 179.738 177.584 0.259 0.000 1.188 63 A CA 2.377 54.546 52.037 0.219 0.000 0.631 63 A CB -0.741 18.325 19.000 0.109 0.000 0.822 63 A HN 0.569 nan 8.150 nan 0.000 0.447 64 D N -0.409 120.083 120.400 0.154 0.000 2.178 64 D HA 0.034 4.674 4.640 -0.000 0.000 0.202 64 D C 2.168 178.559 176.300 0.151 0.000 0.974 64 D CA 1.321 55.409 54.000 0.147 0.000 0.841 64 D CB -0.351 40.504 40.800 0.091 0.000 0.953 64 D HN 0.442 nan 8.370 nan 0.000 0.478 65 A N 0.336 123.231 122.820 0.126 0.000 2.015 65 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 65 A C 2.287 179.930 177.584 0.099 0.000 1.163 65 A CA 0.639 52.736 52.037 0.101 0.000 0.646 65 A CB -0.476 18.573 19.000 0.082 0.000 0.806 65 A HN 0.197 nan 8.150 nan 0.000 0.448 66 L N -0.834 120.473 121.223 0.139 0.000 2.179 66 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 66 L C 2.597 179.458 176.870 -0.014 0.000 1.096 66 L CA 1.515 56.402 54.840 0.079 0.000 0.779 66 L CB -0.627 41.508 42.059 0.126 0.000 0.922 66 L HN 0.351 nan 8.230 nan 0.000 0.443 67 T N -0.981 113.685 114.554 0.187 0.000 2.821 67 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 67 T C 1.746 176.511 174.700 0.108 0.000 1.046 67 T CA 1.210 63.453 62.100 0.238 0.000 1.139 67 T CB -0.299 68.824 68.868 0.424 0.000 0.871 67 T HN 0.330 nan 8.240 nan 0.000 0.454 68 N N 1.178 119.956 118.700 0.131 0.000 2.244 68 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 68 N C 2.080 177.690 175.510 0.167 0.000 1.016 68 N CA 1.223 54.368 53.050 0.158 0.000 0.866 68 N CB -0.132 38.446 38.487 0.151 0.000 0.980 68 N HN 0.403 nan 8.380 nan 0.000 0.430 69 A N 0.991 123.882 122.820 0.118 0.000 1.855 69 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 69 A C 2.517 180.213 177.584 0.186 0.000 1.191 69 A CA 1.269 53.390 52.037 0.140 0.000 0.613 69 A CB -1.032 18.019 19.000 0.085 0.000 0.829 69 A HN 0.143 nan 8.150 nan 0.000 0.442 70 V N -0.067 119.900 119.914 0.088 0.000 2.278 70 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 70 V C 1.881 177.935 176.094 -0.068 0.000 1.062 70 V CA 1.744 63.967 62.300 -0.129 0.000 1.038 70 V CB -0.957 30.579 31.823 -0.477 0.000 0.646 70 V HN 0.609 nan 8.190 nan 0.000 0.447 71 A N -1.244 121.534 122.820 -0.071 0.000 2.923 71 A HA 0.519 4.839 4.320 -0.000 0.000 0.306 71 A C 0.254 177.627 177.584 -0.352 0.000 1.542 71 A CA 0.129 52.048 52.037 -0.196 0.000 1.225 71 A CB -0.722 18.164 19.000 -0.190 0.000 1.147 71 A HN 0.845 nan 8.150 nan 0.000 0.542 72 H N -0.272 118.813 119.070 0.024 0.000 3.234 72 H HA -0.142 4.414 4.556 -0.000 0.000 0.185 72 H C 0.838 176.183 175.328 0.028 0.000 0.947 72 H CA 0.430 56.491 56.048 0.022 0.000 1.154 72 H CB -1.339 28.433 29.762 0.018 0.000 1.132 72 H HN 0.520 nan 8.280 nan 0.000 0.342 73 V N 0.458 120.443 119.914 0.118 0.000 2.688 73 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 73 V C 1.273 177.417 176.094 0.083 0.000 1.084 73 V CA 2.605 64.979 62.300 0.123 0.000 1.103 73 V CB -0.025 31.877 31.823 0.132 0.000 0.688 73 V HN 0.379 nan 8.190 nan 0.000 0.480 74 D N -0.062 120.382 120.400 0.074 0.000 2.328 74 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 74 D C 0.437 176.768 176.300 0.051 0.000 1.066 74 D CA 0.781 54.813 54.000 0.052 0.000 0.861 74 D CB 0.286 41.112 40.800 0.043 0.000 0.912 74 D HN 0.704 nan 8.370 nan 0.000 0.521 75 D N -0.547 119.892 120.400 0.065 0.000 3.629 75 D HA 0.061 4.701 4.640 -0.000 0.000 0.306 75 D C 1.366 177.676 176.300 0.016 0.000 1.431 75 D CA -0.082 53.938 54.000 0.034 0.000 0.748 75 D CB -0.102 40.718 40.800 0.033 0.000 1.315 75 D HN -0.220 nan 8.370 nan 0.000 0.667 76 M N -0.034 119.572 119.600 0.010 0.000 2.073 76 M HA -0.057 4.423 4.480 -0.000 0.000 0.258 76 M C -0.800 175.471 176.300 -0.047 0.000 1.070 76 M CA 1.979 57.267 55.300 -0.020 0.000 1.103 76 M CB -1.424 31.140 32.600 -0.060 0.000 1.321 76 M HN 0.162 nan 8.290 nan 0.000 0.405 77 P HA -0.198 nan 4.420 nan 0.000 0.216 77 P C 1.054 178.321 177.300 -0.055 0.000 1.167 77 P CA 1.645 64.711 63.100 -0.057 0.000 0.914 77 P CB -0.272 31.400 31.700 -0.048 0.000 0.793 78 N N -0.764 117.903 118.700 -0.054 0.000 2.166 78 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 78 N C 1.575 177.034 175.510 -0.085 0.000 1.019 78 N CA 1.694 54.706 53.050 -0.064 0.000 0.856 78 N CB -0.938 37.511 38.487 -0.063 0.000 0.993 78 N HN -0.011 nan 8.380 nan 0.000 0.426 79 A N 0.520 123.280 122.820 -0.100 0.000 1.877 79 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 79 A C 1.932 179.481 177.584 -0.058 0.000 1.186 79 A CA 1.065 53.033 52.037 -0.115 0.000 0.620 79 A CB -0.587 18.366 19.000 -0.077 0.000 0.822 79 A HN 0.350 nan 8.150 nan 0.000 0.443 80 L N 1.013 122.207 121.223 -0.047 0.000 2.685 80 L HA 0.026 4.366 4.340 -0.000 0.000 0.233 80 L C 2.239 179.091 176.870 -0.030 0.000 1.173 80 L CA 0.558 55.378 54.840 -0.034 0.000 0.961 80 L CB -0.476 41.549 42.059 -0.056 0.000 1.217 80 L HN 0.568 nan 8.230 nan 0.000 0.478 81 S N 1.313 116.992 115.700 -0.035 0.000 2.380 81 S HA -0.360 4.110 4.470 -0.000 0.000 0.229 81 S C 2.234 176.827 174.600 -0.011 0.000 1.050 81 S CA 1.464 59.646 58.200 -0.030 0.000 1.100 81 S CB -0.564 62.616 63.200 -0.032 0.000 0.984 81 S HN 0.443 nan 8.310 nan 0.000 0.434 82 A N 2.229 125.049 122.820 0.001 0.000 1.873 82 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 82 A C 2.445 180.058 177.584 0.049 0.000 1.193 82 A CA 1.825 53.874 52.037 0.019 0.000 0.629 82 A CB -1.100 17.915 19.000 0.025 0.000 0.826 82 A HN 0.551 nan 8.150 nan 0.000 0.447 83 L N -0.286 120.981 121.223 0.072 0.000 2.191 83 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 83 L C 2.730 179.704 176.870 0.173 0.000 1.103 83 L CA 1.336 56.272 54.840 0.159 0.000 0.769 83 L CB -0.353 41.787 42.059 0.134 0.000 0.908 83 L HN 0.360 nan 8.230 nan 0.000 0.438 84 S N -0.869 114.858 115.700 0.044 0.000 2.387 84 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 84 S C 1.556 176.151 174.600 -0.009 0.000 1.026 84 S CA 0.801 58.986 58.200 -0.026 0.000 0.972 84 S CB -0.130 63.018 63.200 -0.087 0.000 0.814 84 S HN 0.437 nan 8.310 nan 0.000 0.477 85 D N 1.498 121.912 120.400 0.024 0.000 2.084 85 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 85 D C 2.037 178.375 176.300 0.063 0.000 0.990 85 D CA 0.732 54.759 54.000 0.045 0.000 0.826 85 D CB -0.246 40.566 40.800 0.020 0.000 0.971 85 D HN 0.193 nan 8.370 nan 0.000 0.453 86 L N 0.888 122.146 121.223 0.057 0.000 1.971 86 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 86 L C 2.254 179.117 176.870 -0.012 0.000 1.072 86 L CA 2.012 56.859 54.840 0.011 0.000 0.758 86 L CB -0.726 41.331 42.059 -0.004 0.000 0.889 86 L HN 0.142 nan 8.230 nan 0.000 0.433 87 H N -0.709 118.401 119.070 0.066 0.000 2.363 87 H HA -0.003 4.553 4.556 0.000 0.000 0.301 87 H C 2.119 177.478 175.328 0.053 0.000 1.074 87 H CA 1.606 57.722 56.048 0.113 0.000 1.354 87 H CB -0.068 29.826 29.762 0.221 0.000 1.397 87 H HN 0.507 nan 8.280 nan 0.000 0.516 88 A N -0.428 122.354 122.820 -0.063 0.000 1.861 88 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 88 A C 1.863 179.254 177.584 -0.322 0.000 1.199 88 A CA 1.322 52.988 52.037 -0.618 0.000 0.613 88 A CB -0.600 17.826 19.000 -0.957 0.000 0.846 88 A HN 0.457 nan 8.150 nan 0.000 0.446 89 H N -0.800 118.173 119.070 -0.161 0.000 2.266 89 H HA 0.037 4.593 4.556 -0.000 0.000 0.308 89 H C 2.231 177.572 175.328 0.021 0.000 1.057 89 H CA 1.643 57.665 56.048 -0.044 0.000 1.330 89 H CB 0.053 29.786 29.762 -0.049 0.000 1.400 89 H HN 0.312 nan 8.280 nan 0.000 0.503 90 K N 0.478 120.987 120.400 0.182 0.000 2.057 90 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 90 K C 1.868 178.523 176.600 0.092 0.000 1.050 90 K CA 1.279 57.628 56.287 0.103 0.000 0.935 90 K CB 0.059 32.584 32.500 0.041 0.000 0.715 90 K HN 0.311 nan 8.250 nan 0.000 0.439 91 L N -0.029 121.250 121.223 0.093 0.000 2.354 91 L HA 0.109 4.449 4.340 -0.000 0.000 0.212 91 L C 0.298 177.312 176.870 0.239 0.000 1.091 91 L CA -0.023 54.889 54.840 0.120 0.000 0.828 91 L CB 0.017 42.094 42.059 0.031 0.000 0.973 91 L HN 0.173 nan 8.230 nan 0.000 0.461 92 R N 0.909 121.584 120.500 0.291 0.000 3.205 92 R HA -0.119 4.221 4.340 -0.000 0.000 0.249 92 R C -0.715 175.881 176.300 0.494 0.000 0.937 92 R CA 0.084 56.456 56.100 0.452 0.000 0.641 92 R CB -2.317 28.160 30.300 0.295 0.000 1.114 92 R HN 0.086 nan 8.270 nan 0.000 0.451 93 V N 1.244 121.478 119.914 0.533 0.000 2.555 93 V HA 0.040 4.160 4.120 -0.000 0.000 0.286 93 V C 1.168 177.511 176.094 0.415 0.000 1.044 93 V CA -0.421 62.081 62.300 0.337 0.000 1.026 93 V CB 1.409 33.286 31.823 0.090 0.000 0.981 93 V HN 0.196 nan 8.190 nan 0.000 0.480 94 D N 7.744 128.297 120.400 0.255 0.000 2.450 94 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 94 D C -1.127 175.320 176.300 0.246 0.000 1.162 94 D CA -1.675 52.416 54.000 0.152 0.000 0.879 94 D CB 1.784 42.662 40.800 0.130 0.000 1.163 94 D HN 0.266 nan 8.370 nan 0.000 0.472 95 P HA -0.206 nan 4.420 nan 0.000 0.217 95 P C 1.601 179.082 177.300 0.301 0.000 1.148 95 P CA 0.504 63.807 63.100 0.338 0.000 0.834 95 P CB 0.246 32.008 31.700 0.104 0.000 0.783 96 V N 0.451 120.441 119.914 0.127 0.000 2.490 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 96 V C 1.924 178.005 176.094 -0.022 0.000 1.061 96 V CA 2.175 64.497 62.300 0.036 0.000 1.064 96 V CB -1.460 30.362 31.823 -0.002 0.000 0.670 96 V HN 0.110 nan 8.190 nan 0.000 0.461 97 N N -0.679 117.982 118.700 -0.064 0.000 2.289 97 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 97 N C 1.555 176.875 175.510 -0.317 0.000 1.016 97 N CA 1.424 54.326 53.050 -0.246 0.000 0.872 97 N CB -0.233 38.029 38.487 -0.375 0.000 0.973 97 N HN 0.552 nan 8.380 nan 0.000 0.433 98 F N 1.310 121.216 119.950 -0.074 0.000 2.325 98 F HA 0.031 4.558 4.527 0.000 0.000 0.299 98 F C 2.165 177.927 175.800 -0.063 0.000 1.090 98 F CA 0.732 58.690 58.000 -0.070 0.000 1.392 98 F CB -0.011 38.948 39.000 -0.069 0.000 1.053 98 F HN -0.093 nan 8.300 nan 0.000 0.521 99 K N 0.224 120.667 120.400 0.071 0.000 2.103 99 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 99 K C 2.016 178.582 176.600 -0.056 0.000 1.052 99 K CA 0.924 57.217 56.287 0.009 0.000 0.945 99 K CB -0.247 32.235 32.500 -0.029 0.000 0.722 99 K HN 0.298 nan 8.250 nan 0.000 0.443 100 L N 0.584 121.701 121.223 -0.178 0.000 2.056 100 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 100 L C 2.446 179.270 176.870 -0.077 0.000 1.078 100 L CA 0.650 55.288 54.840 -0.337 0.000 0.749 100 L CB -0.496 41.214 42.059 -0.582 0.000 0.901 100 L HN 0.171 nan 8.230 nan 0.000 0.433 101 L N -0.150 121.031 121.223 -0.069 0.000 2.005 101 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 101 L C 2.633 179.531 176.870 0.047 0.000 1.072 101 L CA 1.765 56.589 54.840 -0.027 0.000 0.744 101 L CB -0.584 41.425 42.059 -0.083 0.000 0.895 101 L HN 0.051 nan 8.230 nan 0.000 0.433 102 S N -1.117 114.627 115.700 0.073 0.000 2.400 102 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 102 S C 1.948 176.636 174.600 0.146 0.000 1.025 102 S CA 1.318 59.586 58.200 0.113 0.000 0.993 102 S CB -0.766 62.500 63.200 0.110 0.000 0.808 102 S HN 0.675 nan 8.310 nan 0.000 0.478 103 H N 0.223 119.329 119.070 0.061 0.000 2.321 103 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 103 H C 1.996 177.379 175.328 0.091 0.000 1.087 103 H CA 1.781 57.883 56.048 0.089 0.000 1.319 103 H CB -0.339 29.474 29.762 0.085 0.000 1.379 103 H HN 0.406 nan 8.280 nan 0.000 0.501 104 C N 0.664 119.966 119.300 0.002 0.000 2.435 104 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 104 C C 2.931 177.875 174.990 -0.076 0.000 1.321 104 C CA 0.322 59.298 59.018 -0.070 0.000 1.752 104 C CB -1.092 26.672 27.740 0.041 0.000 1.959 104 C HN 0.486 nan 8.230 nan 0.000 0.500 105 L N 0.369 121.590 121.223 -0.003 0.000 2.046 105 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 105 L C 2.375 179.249 176.870 0.006 0.000 1.077 105 L CA 1.729 56.597 54.840 0.047 0.000 0.747 105 L CB -0.660 41.472 42.059 0.122 0.000 0.896 105 L HN 0.302 nan 8.230 nan 0.000 0.432 106 L N -1.971 119.247 121.223 -0.008 0.000 1.994 106 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 106 L C 2.423 179.110 176.870 -0.305 0.000 1.071 106 L CA 1.178 55.990 54.840 -0.046 0.000 0.745 106 L CB -0.692 41.415 42.059 0.079 0.000 0.892 106 L HN 0.069 nan 8.230 nan 0.000 0.431 107 V N -0.341 119.385 119.914 -0.313 0.000 2.380 107 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 107 V C 2.507 178.414 176.094 -0.312 0.000 1.063 107 V CA 2.412 64.503 62.300 -0.347 0.000 1.055 107 V CB -0.944 30.657 31.823 -0.369 0.000 0.657 107 V HN 0.524 nan 8.190 nan 0.000 0.455 108 T N -0.139 114.276 114.554 -0.232 0.000 2.812 108 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 108 T C 1.868 176.409 174.700 -0.265 0.000 1.042 108 T CA 0.921 62.916 62.100 -0.175 0.000 1.140 108 T CB -0.243 68.557 68.868 -0.114 0.000 0.870 108 T HN 0.154 nan 8.240 nan 0.000 0.445 109 L N 1.558 122.588 121.223 -0.321 0.000 2.012 109 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 109 L C 2.816 179.313 176.870 -0.621 0.000 1.073 109 L CA 1.719 56.342 54.840 -0.362 0.000 0.748 109 L CB -1.462 40.498 42.059 -0.164 0.000 0.891 109 L HN 0.262 nan 8.230 nan 0.000 0.431 110 A N -1.020 121.157 122.820 -1.071 0.000 1.933 110 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 110 A C 2.338 179.612 177.584 -0.516 0.000 1.175 110 A CA 1.575 52.915 52.037 -1.161 0.000 0.628 110 A CB -0.782 17.508 19.000 -1.183 0.000 0.814 110 A HN 0.391 nan 8.150 nan 0.000 0.444 111 A N -2.014 120.548 122.820 -0.430 0.000 2.168 111 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 111 A C 1.797 179.050 177.584 -0.552 0.000 1.152 111 A CA 1.196 52.989 52.037 -0.407 0.000 0.716 111 A CB -0.576 18.194 19.000 -0.383 0.000 0.794 111 A HN 0.706 nan 8.150 nan 0.000 0.465 112 H N -1.530 117.302 119.070 -0.396 0.000 2.695 112 H HA 0.266 4.822 4.556 -0.000 0.000 0.267 112 H C -0.268 174.914 175.328 -0.244 0.000 0.973 112 H CA 0.383 56.202 56.048 -0.381 0.000 1.223 112 H CB 0.450 29.777 29.762 -0.726 0.000 1.442 112 H HN 0.381 nan 8.280 nan 0.000 0.478 113 L N 2.674 123.834 121.223 -0.105 0.000 2.581 113 L HA 0.291 4.631 4.340 -0.000 0.000 0.241 113 L C -1.957 174.928 176.870 0.026 0.000 1.265 113 L CA -1.424 53.406 54.840 -0.018 0.000 0.954 113 L CB 1.353 43.433 42.059 0.034 0.000 1.269 113 L HN -0.114 nan 8.230 nan 0.000 0.475 114 P HA -0.185 nan 4.420 nan 0.000 0.220 114 P C 1.444 178.786 177.300 0.070 0.000 1.148 114 P CA 1.384 64.504 63.100 0.033 0.000 0.803 114 P CB 0.552 32.245 31.700 -0.012 0.000 0.782 115 A N 1.072 123.922 122.820 0.049 0.000 1.872 115 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 115 A C 2.014 179.639 177.584 0.068 0.000 1.187 115 A CA 1.307 53.373 52.037 0.048 0.000 0.614 115 A CB -0.744 18.274 19.000 0.030 0.000 0.826 115 A HN 0.118 nan 8.150 nan 0.000 0.442 116 E N -1.273 118.982 120.200 0.092 0.000 2.474 116 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 116 E C -0.239 176.453 176.600 0.154 0.000 1.039 116 E CA -0.188 56.274 56.400 0.103 0.000 0.881 116 E CB -0.141 29.617 29.700 0.096 0.000 0.970 116 E HN 0.526 nan 8.360 nan 0.000 0.486 117 F N 3.891 123.847 119.950 0.010 0.000 2.669 117 F HA 0.057 4.584 4.527 0.000 0.000 0.353 117 F C 0.651 176.470 175.800 0.033 0.000 1.192 117 F CA -0.491 57.515 58.000 0.011 0.000 1.317 117 F CB -0.349 38.633 39.000 -0.029 0.000 1.652 117 F HN -0.249 nan 8.300 nan 0.000 0.608 118 T N 0.515 115.002 114.554 -0.112 0.000 2.868 118 T HA 0.242 4.592 4.350 -0.000 0.000 0.292 118 T C -1.575 172.999 174.700 -0.210 0.000 1.028 118 T CA -1.670 60.365 62.100 -0.109 0.000 1.059 118 T CB 1.439 70.279 68.868 -0.047 0.000 0.991 118 T HN 0.118 nan 8.240 nan 0.000 0.531 119 P HA -0.041 nan 4.420 nan 0.000 0.217 119 P C 1.434 178.663 177.300 -0.119 0.000 1.148 119 P CA 1.440 64.481 63.100 -0.098 0.000 0.828 119 P CB -0.219 31.450 31.700 -0.051 0.000 0.783 120 A N -1.014 121.749 122.820 -0.095 0.000 1.930 120 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 120 A C 2.282 179.821 177.584 -0.075 0.000 1.176 120 A CA 1.294 53.287 52.037 -0.073 0.000 0.632 120 A CB -1.388 17.584 19.000 -0.047 0.000 0.819 120 A HN 0.035 nan 8.150 nan 0.000 0.445 121 V N -0.575 119.277 119.914 -0.103 0.000 2.488 121 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 121 V C 2.358 178.384 176.094 -0.113 0.000 1.046 121 V CA 1.996 64.243 62.300 -0.088 0.000 1.053 121 V CB -0.952 30.830 31.823 -0.070 0.000 0.679 121 V HN 0.855 nan 8.190 nan 0.000 0.458 122 H N 0.356 119.146 119.070 -0.468 0.000 2.352 122 H HA -0.196 4.360 4.556 0.000 0.000 0.299 122 H C 2.213 177.450 175.328 -0.151 0.000 1.097 122 H CA 1.475 57.188 56.048 -0.559 0.000 1.311 122 H CB 0.153 29.476 29.762 -0.731 0.000 1.377 122 H HN 0.427 nan 8.280 nan 0.000 0.504 123 A N 0.003 122.788 122.820 -0.058 0.000 1.898 123 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 123 A C 2.560 180.155 177.584 0.018 0.000 1.181 123 A CA 1.569 53.561 52.037 -0.075 0.000 0.620 123 A CB -0.559 18.378 19.000 -0.107 0.000 0.819 123 A HN 0.483 nan 8.150 nan 0.000 0.442 124 S N -0.408 115.308 115.700 0.026 0.000 2.387 124 S HA -0.048 4.422 4.470 -0.000 0.000 0.226 124 S C 1.739 176.409 174.600 0.117 0.000 1.026 124 S CA 1.107 59.338 58.200 0.052 0.000 0.972 124 S CB -0.279 62.932 63.200 0.019 0.000 0.814 124 S HN 0.338 nan 8.310 nan 0.000 0.477 125 L N 2.419 123.728 121.223 0.144 0.000 2.027 125 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 125 L C 2.319 179.360 176.870 0.285 0.000 1.074 125 L CA 1.666 56.644 54.840 0.229 0.000 0.745 125 L CB -0.866 41.359 42.059 0.278 0.000 0.898 125 L HN 0.318 nan 8.230 nan 0.000 0.433 126 D N -0.205 120.342 120.400 0.245 0.000 2.104 126 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 126 D C 1.931 178.314 176.300 0.139 0.000 0.994 126 D CA 1.447 55.570 54.000 0.204 0.000 0.830 126 D CB 0.254 41.165 40.800 0.186 0.000 0.959 126 D HN 0.303 nan 8.370 nan 0.000 0.452 127 K N -0.388 120.084 120.400 0.120 0.000 2.032 127 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 127 K C 2.224 178.882 176.600 0.097 0.000 1.048 127 K CA 1.320 57.657 56.287 0.083 0.000 0.927 127 K CB -0.532 32.009 32.500 0.068 0.000 0.712 127 K HN 0.174 nan 8.250 nan 0.000 0.441 128 F N 1.875 121.821 119.950 -0.006 0.000 2.069 128 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 128 F C 1.757 177.535 175.800 -0.037 0.000 1.113 128 F CA 1.430 59.410 58.000 -0.034 0.000 1.214 128 F CB -0.292 38.675 39.000 -0.055 0.000 0.978 128 F HN -0.099 nan 8.300 nan 0.000 0.474 129 L N 0.010 121.186 121.223 -0.079 0.000 2.131 129 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 129 L C 2.740 179.516 176.870 -0.157 0.000 1.092 129 L CA 1.077 55.821 54.840 -0.160 0.000 0.759 129 L CB -1.043 41.069 42.059 0.088 0.000 0.903 129 L HN 0.359 nan 8.230 nan 0.000 0.435 130 A N -0.914 121.853 122.820 -0.089 0.000 1.968 130 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 130 A C 2.475 179.978 177.584 -0.136 0.000 1.169 130 A CA 1.726 53.719 52.037 -0.074 0.000 0.638 130 A CB -0.354 18.629 19.000 -0.028 0.000 0.812 130 A HN 0.377 nan 8.150 nan 0.000 0.446 131 S N -0.329 115.259 115.700 -0.187 0.000 2.348 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 131 S C 1.901 176.341 174.600 -0.266 0.000 1.033 131 S CA 1.382 59.458 58.200 -0.207 0.000 1.010 131 S CB -0.596 62.476 63.200 -0.214 0.000 0.891 131 S HN 0.311 nan 8.310 nan 0.000 0.442 132 V N 1.799 121.474 119.914 -0.397 0.000 2.287 132 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 132 V C 2.510 178.432 176.094 -0.287 0.000 1.053 132 V CA 1.988 64.066 62.300 -0.370 0.000 1.027 132 V CB -0.842 30.696 31.823 -0.476 0.000 0.646 132 V HN 0.435 nan 8.190 nan 0.000 0.447 133 S N -1.003 114.544 115.700 -0.254 0.000 2.382 133 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 133 S C 2.050 176.426 174.600 -0.374 0.000 1.027 133 S CA 1.929 59.945 58.200 -0.307 0.000 0.991 133 S CB -0.363 62.756 63.200 -0.134 0.000 0.823 133 S HN 0.664 nan 8.310 nan 0.000 0.469 134 T N 1.410 115.818 114.554 -0.244 0.000 2.867 134 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 134 T C 1.811 176.389 174.700 -0.203 0.000 1.057 134 T CA 0.785 62.769 62.100 -0.194 0.000 1.136 134 T CB -0.183 68.608 68.868 -0.128 0.000 0.874 134 T HN 0.137 nan 8.240 nan 0.000 0.466 135 V N 1.305 121.091 119.914 -0.214 0.000 2.323 135 V HA 0.019 4.139 4.120 -0.000 0.000 0.244 135 V C 2.321 178.277 176.094 -0.229 0.000 1.041 135 V CA 1.172 63.360 62.300 -0.186 0.000 1.025 135 V CB -0.349 31.378 31.823 -0.161 0.000 0.656 135 V HN 0.457 nan 8.190 nan 0.000 0.451 136 L N 0.696 121.732 121.223 -0.312 0.000 2.450 136 L HA -0.097 4.243 4.340 -0.000 0.000 0.224 136 L C 1.862 178.446 176.870 -0.478 0.000 1.149 136 L CA 1.967 56.579 54.840 -0.380 0.000 0.816 136 L CB -0.792 40.969 42.059 -0.497 0.000 0.932 136 L HN 0.638 nan 8.230 nan 0.000 0.449 137 T N -6.624 107.660 114.554 -0.450 0.000 3.144 137 T HA 0.021 4.371 4.350 -0.000 0.000 0.290 137 T C 1.431 176.011 174.700 -0.201 0.000 0.966 137 T CA 0.382 62.276 62.100 -0.344 0.000 0.907 137 T CB 0.256 68.992 68.868 -0.221 0.000 1.152 137 T HN 0.174 nan 8.240 nan 0.000 0.532 138 S N 0.963 116.540 115.700 -0.204 0.000 2.555 138 S HA 0.075 4.545 4.470 -0.000 0.000 0.230 138 S C 1.660 176.185 174.600 -0.125 0.000 0.978 138 S CA 0.332 58.458 58.200 -0.124 0.000 0.934 138 S CB -0.352 62.785 63.200 -0.105 0.000 0.766 138 S HN 0.531 nan 8.310 nan 0.000 0.533 139 K N -0.720 119.545 120.400 -0.224 0.000 2.487 139 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 139 K C 0.583 177.064 176.600 -0.198 0.000 1.027 139 K CA 0.384 56.549 56.287 -0.203 0.000 1.054 139 K CB -0.074 32.303 32.500 -0.205 0.000 0.824 139 K HN 0.451 nan 8.250 nan 0.000 0.510 140 Y N 0.308 120.556 120.300 -0.087 0.000 2.476 140 Y HA 0.132 4.682 4.550 -0.000 0.000 0.283 140 Y C 0.638 176.499 175.900 -0.065 0.000 1.109 140 Y CA 0.098 58.148 58.100 -0.083 0.000 1.246 140 Y CB 0.220 38.641 38.460 -0.065 0.000 1.068 140 Y HN -0.095 nan 8.280 nan 0.000 0.552 141 R N 0.000 120.548 120.500 0.081 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.118 56.100 0.029 0.000 0.921 141 R CB 0.000 30.304 30.300 0.007 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535