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 1hdb_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 0.000 176.100 176.094 0.011 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 5.275 126.512 121.223 0.024 0.000 2.313 2 L HA 0.506 4.846 4.340 -0.001 0.000 0.282 2 L C 0.994 177.879 176.870 0.025 0.000 1.092 2 L CA 0.229 55.093 54.840 0.040 0.000 0.831 2 L CB 1.565 43.668 42.059 0.073 0.000 1.159 2 L HN 0.923 nan 8.230 nan 0.000 0.442 3 S N 3.447 119.159 115.700 0.019 0.000 2.617 3 S HA 0.259 4.729 4.470 -0.001 0.000 0.259 3 S C -1.853 172.753 174.600 0.010 0.000 1.301 3 S CA -1.016 57.191 58.200 0.011 0.000 0.984 3 S CB 0.622 63.826 63.200 0.006 0.000 0.954 3 S HN 0.411 nan 8.310 nan 0.000 0.572 4 P HA 0.048 nan 4.420 nan 0.000 0.216 4 P C 1.648 178.948 177.300 -0.001 0.000 1.153 4 P CA 1.737 64.838 63.100 0.003 0.000 0.844 4 P CB -0.344 31.357 31.700 0.002 0.000 0.787 5 A N 0.154 122.974 122.820 -0.001 0.000 1.908 5 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 5 A C 2.045 179.626 177.584 -0.005 0.000 1.181 5 A CA 2.186 54.221 52.037 -0.004 0.000 0.627 5 A CB -1.544 17.454 19.000 -0.004 0.000 0.818 5 A HN 0.099 nan 8.150 nan 0.000 0.445 6 D N -0.141 120.259 120.400 0.001 0.000 2.092 6 D HA -0.155 4.485 4.640 -0.001 0.000 0.193 6 D C 1.951 178.242 176.300 -0.014 0.000 0.994 6 D CA 1.693 55.697 54.000 0.006 0.000 0.828 6 D CB -0.313 40.504 40.800 0.029 0.000 0.963 6 D HN 0.542 nan 8.370 nan 0.000 0.450 7 K N 0.054 120.445 120.400 -0.016 0.000 2.097 7 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 7 K C 2.223 178.790 176.600 -0.054 0.000 1.049 7 K CA 1.182 57.443 56.287 -0.044 0.000 0.933 7 K CB -0.234 32.252 32.500 -0.023 0.000 0.717 7 K HN 0.023 nan 8.250 nan 0.000 0.442 8 T N 1.398 115.934 114.554 -0.030 0.000 2.746 8 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 8 T C 1.591 176.278 174.700 -0.023 0.000 1.039 8 T CA 1.345 63.432 62.100 -0.022 0.000 1.142 8 T CB -0.239 68.623 68.868 -0.011 0.000 0.866 8 T HN 0.203 nan 8.240 nan 0.000 0.444 9 N N 0.806 119.493 118.700 -0.023 0.000 2.084 9 N HA -0.056 4.684 4.740 -0.001 0.000 0.190 9 N C 1.986 177.484 175.510 -0.021 0.000 1.030 9 N CA 0.813 53.854 53.050 -0.015 0.000 0.849 9 N CB -0.723 37.757 38.487 -0.011 0.000 1.012 9 N HN 0.205 nan 8.380 nan 0.000 0.423 10 V N 1.564 121.433 119.914 -0.076 0.000 2.307 10 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 10 V C 2.165 178.206 176.094 -0.089 0.000 1.045 10 V CA 1.481 63.684 62.300 -0.162 0.000 1.024 10 V CB -0.379 31.168 31.823 -0.460 0.000 0.651 10 V HN 0.285 nan 8.190 nan 0.000 0.449 11 K N 0.168 120.515 120.400 -0.088 0.000 2.097 11 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 11 K C 2.269 178.896 176.600 0.046 0.000 1.049 11 K CA 1.447 57.723 56.287 -0.018 0.000 0.933 11 K CB -0.373 32.104 32.500 -0.038 0.000 0.717 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 A N 1.332 124.170 122.820 0.030 0.000 1.854 12 A HA -0.056 4.264 4.320 -0.001 0.000 0.214 12 A C 2.360 179.978 177.584 0.058 0.000 1.192 12 A CA 1.696 53.754 52.037 0.035 0.000 0.611 12 A CB -0.698 18.315 19.000 0.022 0.000 0.832 12 A HN 0.310 nan 8.150 nan 0.000 0.442 13 A N -1.797 121.072 122.820 0.083 0.000 1.898 13 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 13 A C 2.106 179.761 177.584 0.118 0.000 1.181 13 A CA 1.251 53.355 52.037 0.112 0.000 0.620 13 A CB -0.822 18.270 19.000 0.153 0.000 0.819 13 A HN 0.819 nan 8.150 nan 0.000 0.442 14 W N 0.940 122.230 121.300 -0.016 0.000 2.519 14 W HA -0.068 4.591 4.660 -0.001 0.000 0.266 14 W C 1.905 178.418 176.519 -0.010 0.000 1.253 14 W CA 1.061 58.398 57.345 -0.013 0.000 1.274 14 W CB -0.256 29.157 29.460 -0.077 0.000 1.114 14 W HN 0.394 nan 8.180 nan 0.000 0.596 15 G N 1.536 110.362 108.800 0.043 0.000 2.484 15 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.215 15 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.215 15 G C 1.556 176.410 174.900 -0.076 0.000 1.219 15 G CA 1.206 46.304 45.100 -0.003 0.000 0.791 15 G HN 0.048 nan 8.290 nan 0.000 0.550 16 K N 0.708 121.074 120.400 -0.057 0.000 2.127 16 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 16 K C 2.490 179.010 176.600 -0.134 0.000 1.047 16 K CA 0.995 57.244 56.287 -0.064 0.000 0.927 16 K CB -1.344 31.142 32.500 -0.024 0.000 0.716 16 K HN 0.304 nan 8.250 nan 0.000 0.450 17 V N 0.941 120.705 119.914 -0.251 0.000 2.255 17 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 17 V C 2.142 178.027 176.094 -0.348 0.000 1.051 17 V CA 2.130 64.187 62.300 -0.405 0.000 1.018 17 V CB -1.460 29.855 31.823 -0.847 0.000 0.641 17 V HN 0.601 nan 8.190 nan 0.000 0.445 18 G N 0.271 108.876 108.800 -0.325 0.000 2.752 18 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.349 18 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.349 18 G C 1.275 176.060 174.900 -0.191 0.000 1.181 18 G CA 1.360 46.349 45.100 -0.185 0.000 0.949 18 G HN 1.187 nan 8.290 nan 0.000 0.562 19 A N -1.238 121.501 122.820 -0.135 0.000 2.123 19 A HA 0.248 4.568 4.320 -0.001 0.000 0.214 19 A C 1.797 179.131 177.584 -0.418 0.000 1.152 19 A CA 1.633 53.538 52.037 -0.219 0.000 0.728 19 A CB -0.315 18.564 19.000 -0.201 0.000 0.814 19 A HN 0.745 nan 8.150 nan 0.000 0.464 20 H N -0.768 118.004 119.070 -0.497 0.000 2.539 20 H HA 0.217 4.772 4.556 -0.001 0.000 0.267 20 H C 2.309 177.143 175.328 -0.823 0.000 0.982 20 H CA 0.555 56.156 56.048 -0.744 0.000 1.146 20 H CB 0.067 29.055 29.762 -1.289 0.000 1.382 20 H HN 0.557 nan 8.280 nan 0.000 0.577 21 A N 1.195 123.699 122.820 -0.527 0.000 1.915 21 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 21 A C 2.749 180.246 177.584 -0.145 0.000 1.198 21 A CA 1.938 53.769 52.037 -0.342 0.000 0.647 21 A CB -1.213 17.679 19.000 -0.181 0.000 0.825 21 A HN 0.480 nan 8.150 nan 0.000 0.456 22 G N 0.038 108.754 108.800 -0.140 0.000 2.421 22 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 22 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 22 G C 1.462 176.326 174.900 -0.060 0.000 1.171 22 G CA 1.203 46.262 45.100 -0.069 0.000 0.775 22 G HN 0.845 nan 8.290 nan 0.000 0.543 23 E N -0.791 119.339 120.200 -0.117 0.000 2.150 23 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 23 E C 2.039 178.710 176.600 0.120 0.000 0.985 23 E CA 0.719 57.105 56.400 -0.022 0.000 0.814 23 E CB -0.441 29.244 29.700 -0.026 0.000 0.752 23 E HN 0.428 nan 8.360 nan 0.000 0.466 24 Y N 1.591 121.823 120.300 -0.113 0.000 2.200 24 Y HA 0.037 4.586 4.550 -0.001 0.000 0.290 24 Y C 2.791 178.664 175.900 -0.044 0.000 1.137 24 Y CA 0.977 58.997 58.100 -0.134 0.000 1.163 24 Y CB -1.211 37.134 38.460 -0.191 0.000 0.988 24 Y HN 0.232 nan 8.280 nan 0.000 0.518 25 G N -0.557 108.330 108.800 0.145 0.000 2.432 25 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 25 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 25 G C 1.908 176.840 174.900 0.054 0.000 1.135 25 G CA 1.077 46.234 45.100 0.095 0.000 0.767 25 G HN 0.461 nan 8.290 nan 0.000 0.550 26 A N 0.502 123.359 122.820 0.062 0.000 1.874 26 A HA 0.108 4.428 4.320 -0.001 0.000 0.214 26 A C 2.108 179.732 177.584 0.067 0.000 1.189 26 A CA 1.761 53.837 52.037 0.064 0.000 0.615 26 A CB -0.389 18.648 19.000 0.062 0.000 0.830 26 A HN 0.416 nan 8.150 nan 0.000 0.443 27 E N -0.001 120.246 120.200 0.079 0.000 2.077 27 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 27 E C 2.138 178.747 176.600 0.015 0.000 0.989 27 E CA 1.043 57.485 56.400 0.071 0.000 0.800 27 E CB -0.227 29.523 29.700 0.083 0.000 0.746 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 1.036 123.856 122.820 0.000 0.000 1.877 28 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 28 A C 2.203 179.720 177.584 -0.113 0.000 1.186 28 A CA 1.289 53.304 52.037 -0.038 0.000 0.620 28 A CB -0.765 18.233 19.000 -0.005 0.000 0.822 28 A HN 0.290 nan 8.150 nan 0.000 0.443 29 L N -0.743 120.387 121.223 -0.156 0.000 2.012 29 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 29 L C 2.691 179.265 176.870 -0.493 0.000 1.073 29 L CA 2.087 56.677 54.840 -0.417 0.000 0.748 29 L CB -0.596 41.293 42.059 -0.283 0.000 0.891 29 L HN 0.660 nan 8.230 nan 0.000 0.431 30 E N 0.387 120.524 120.200 -0.105 0.000 2.110 30 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 30 E C 2.319 178.924 176.600 0.008 0.000 0.988 30 E CA 1.013 57.458 56.400 0.074 0.000 0.804 30 E CB 0.085 29.882 29.700 0.161 0.000 0.745 30 E HN 0.355 nan 8.360 nan 0.000 0.458 31 R N -0.038 120.434 120.500 -0.048 0.000 2.092 31 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 31 R C 2.548 178.821 176.300 -0.044 0.000 1.119 31 R CA 1.585 57.656 56.100 -0.049 0.000 0.970 31 R CB -0.360 29.904 30.300 -0.059 0.000 0.864 31 R HN 0.344 nan 8.270 nan 0.000 0.440 32 M N 0.226 119.771 119.600 -0.092 0.000 2.067 32 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 32 M C 1.343 177.690 176.300 0.079 0.000 1.069 32 M CA 1.818 57.122 55.300 0.007 0.000 1.117 32 M CB -0.040 32.457 32.600 -0.173 0.000 1.334 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.210 120.205 119.950 0.075 0.000 2.250 33 F HA -0.176 4.352 4.527 0.001 0.000 0.301 33 F C 1.974 177.788 175.800 0.023 0.000 1.077 33 F CA 0.969 58.999 58.000 0.050 0.000 1.348 33 F CB -0.968 38.035 39.000 0.005 0.000 1.040 33 F HN 0.180 nan 8.300 nan 0.000 0.509 34 L N -1.211 120.104 121.223 0.154 0.000 2.145 34 L HA -0.005 4.334 4.340 -0.001 0.000 0.201 34 L C 2.381 179.207 176.870 -0.072 0.000 1.075 34 L CA 1.305 56.169 54.840 0.039 0.000 0.773 34 L CB -0.920 41.144 42.059 0.009 0.000 0.936 34 L HN -0.112 nan 8.230 nan 0.000 0.451 35 S N -0.862 114.713 115.700 -0.208 0.000 2.387 35 S HA 0.045 4.514 4.470 -0.001 0.000 0.226 35 S C 0.105 174.251 174.600 -0.756 0.000 1.026 35 S CA 0.692 58.559 58.200 -0.555 0.000 0.972 35 S CB -0.163 62.498 63.200 -0.899 0.000 0.814 35 S HN 0.197 nan 8.310 nan 0.000 0.477 36 F N 1.306 121.310 119.950 0.091 0.000 2.564 36 F HA 0.399 4.925 4.527 -0.001 0.000 0.368 36 F C -2.179 173.705 175.800 0.140 0.000 1.127 36 F CA -2.586 55.476 58.000 0.103 0.000 1.170 36 F CB 1.062 40.122 39.000 0.100 0.000 1.397 36 F HN -0.067 nan 8.300 nan 0.000 0.493 37 P HA -0.122 nan 4.420 nan 0.000 0.226 37 P C 1.570 178.988 177.300 0.197 0.000 1.153 37 P CA 1.298 64.509 63.100 0.185 0.000 0.777 37 P CB -0.142 31.621 31.700 0.104 0.000 0.794 38 T N -3.165 111.517 114.554 0.213 0.000 2.995 38 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 38 T C 1.693 176.530 174.700 0.227 0.000 1.091 38 T CA 1.696 63.899 62.100 0.172 0.000 1.128 38 T CB -1.717 67.241 68.868 0.150 0.000 0.891 38 T HN 0.214 nan 8.240 nan 0.000 0.492 39 T N 0.032 114.790 114.554 0.340 0.000 3.051 39 T HA 0.046 4.395 4.350 -0.001 0.000 0.269 39 T C 1.672 176.722 174.700 0.583 0.000 1.127 39 T CA 0.606 63.003 62.100 0.495 0.000 1.107 39 T CB -0.500 68.638 68.868 0.450 0.000 0.898 39 T HN 0.493 nan 8.240 nan 0.000 0.517 40 K N 1.240 121.866 120.400 0.376 0.000 2.366 40 K HA 0.002 4.321 4.320 -0.001 0.000 0.198 40 K C 2.577 179.265 176.600 0.148 0.000 1.044 40 K CA 1.282 57.698 56.287 0.214 0.000 0.973 40 K CB -0.301 32.212 32.500 0.022 0.000 0.767 40 K HN 0.643 nan 8.250 nan 0.000 0.475 41 T N -1.338 113.245 114.554 0.048 0.000 2.929 41 T HA -0.169 4.180 4.350 -0.001 0.000 0.271 41 T C 1.480 176.006 174.700 -0.290 0.000 1.085 41 T CA 0.960 62.958 62.100 -0.170 0.000 1.125 41 T CB -0.349 68.331 68.868 -0.313 0.000 0.874 41 T HN 0.173 nan 8.240 nan 0.000 0.494 42 Y N 0.111 120.429 120.300 0.031 0.000 2.490 42 Y HA 0.407 4.957 4.550 0.000 0.000 0.281 42 Y C 0.494 176.069 175.900 -0.541 0.000 1.174 42 Y CA -0.876 57.088 58.100 -0.226 0.000 1.295 42 Y CB -0.084 38.211 38.460 -0.276 0.000 1.062 42 Y HN 0.249 nan 8.280 nan 0.000 0.522 43 F N 0.256 120.212 119.950 0.010 0.000 2.761 43 F HA 0.330 4.857 4.527 -0.001 0.000 0.367 43 F C -1.614 174.155 175.800 -0.053 0.000 1.386 43 F CA -2.189 55.723 58.000 -0.147 0.000 1.177 43 F CB 0.414 39.169 39.000 -0.410 0.000 1.092 43 F HN -0.109 nan 8.300 nan 0.000 0.517 44 P HA -0.210 nan 4.420 nan 0.000 0.218 44 P C 1.133 178.540 177.300 0.178 0.000 1.149 44 P CA 1.681 64.853 63.100 0.120 0.000 0.817 44 P CB -0.131 31.603 31.700 0.057 0.000 0.785 45 H N -2.707 116.397 119.070 0.056 0.000 2.536 45 H HA 0.233 4.789 4.556 -0.001 0.000 0.276 45 H C -0.237 175.269 175.328 0.296 0.000 1.019 45 H CA -0.608 55.516 56.048 0.126 0.000 1.159 45 H CB -0.855 28.962 29.762 0.093 0.000 1.373 45 H HN 0.013 nan 8.280 nan 0.000 0.584 46 F N 1.473 121.267 119.950 -0.260 0.000 2.538 46 F HA 0.261 4.786 4.527 -0.002 0.000 0.325 46 F C 0.029 175.757 175.800 -0.121 0.000 1.066 46 F CA -2.047 55.812 58.000 -0.235 0.000 0.946 46 F CB 1.759 40.628 39.000 -0.218 0.000 1.199 46 F HN 0.009 nan 8.300 nan 0.000 0.473 47 D N 2.517 122.935 120.400 0.029 0.000 2.347 47 D HA 0.255 4.895 4.640 -0.001 0.000 0.235 47 D C -0.012 176.282 176.300 -0.010 0.000 1.149 47 D CA 0.101 54.095 54.000 -0.011 0.000 0.850 47 D CB 0.455 41.228 40.800 -0.045 0.000 1.061 47 D HN 0.473 nan 8.370 nan 0.000 0.487 48 L N 2.859 124.065 121.223 -0.027 0.000 2.791 48 L HA 0.167 4.507 4.340 -0.001 0.000 0.239 48 L C 0.686 177.552 176.870 -0.006 0.000 1.203 48 L CA -0.422 54.376 54.840 -0.070 0.000 1.002 48 L CB -0.405 41.486 42.059 -0.281 0.000 1.295 48 L HN 0.301 nan 8.230 nan 0.000 0.504 49 S N -2.195 113.514 115.700 0.014 0.000 2.580 49 S HA 0.153 4.623 4.470 -0.001 0.000 0.274 49 S C -0.002 174.657 174.600 0.099 0.000 1.329 49 S CA -0.632 57.600 58.200 0.054 0.000 1.036 49 S CB 0.895 64.116 63.200 0.035 0.000 0.919 49 S HN 0.295 nan 8.310 nan 0.000 0.515 50 H N 1.178 120.261 119.070 0.022 0.000 3.094 50 H HA 0.333 4.889 4.556 -0.001 0.000 0.320 50 H C 1.635 176.975 175.328 0.019 0.000 1.000 50 H CA 1.515 57.582 56.048 0.032 0.000 1.413 50 H CB -0.355 29.423 29.762 0.027 0.000 1.405 50 H HN 1.208 nan 8.280 nan 0.000 0.586 51 G N 3.310 111.934 108.800 -0.293 0.000 2.162 51 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 51 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 51 G C 0.460 175.287 174.900 -0.122 0.000 0.976 51 G CA 0.655 45.583 45.100 -0.288 0.000 0.655 51 G HN 1.142 nan 8.290 nan 0.000 0.533 52 S N -0.145 115.515 115.700 -0.066 0.000 2.568 52 S HA 0.606 5.075 4.470 -0.001 0.000 0.282 52 S C 1.803 176.352 174.600 -0.085 0.000 1.338 52 S CA 0.576 58.735 58.200 -0.068 0.000 1.045 52 S CB 1.630 64.794 63.200 -0.061 0.000 0.873 52 S HN 1.756 nan 8.310 nan 0.000 0.516 53 A N 2.341 125.100 122.820 -0.101 0.000 1.902 53 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 53 A C 2.345 179.844 177.584 -0.141 0.000 1.181 53 A CA 1.661 53.638 52.037 -0.101 0.000 0.623 53 A CB -1.071 17.874 19.000 -0.091 0.000 0.818 53 A HN 0.950 nan 8.150 nan 0.000 0.443 54 Q N -0.616 119.028 119.800 -0.259 0.000 2.045 54 Q HA -0.159 4.180 4.340 -0.001 0.000 0.206 54 Q C 2.172 177.948 176.000 -0.373 0.000 0.991 54 Q CA 1.984 57.458 55.803 -0.548 0.000 0.851 54 Q CB -0.373 27.786 28.738 -0.965 0.000 0.911 54 Q HN 0.481 nan 8.270 nan 0.000 0.418 55 V N 0.783 120.619 119.914 -0.129 0.000 2.295 55 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 55 V C 2.003 178.171 176.094 0.123 0.000 1.049 55 V CA 1.914 64.295 62.300 0.136 0.000 1.024 55 V CB -0.355 31.575 31.823 0.178 0.000 0.648 55 V HN 0.283 nan 8.190 nan 0.000 0.447 56 K N 0.135 120.556 120.400 0.034 0.000 2.057 56 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 56 K C 2.215 178.836 176.600 0.035 0.000 1.049 56 K CA 1.432 57.732 56.287 0.022 0.000 0.931 56 K CB -0.749 31.740 32.500 -0.019 0.000 0.714 56 K HN 0.539 nan 8.250 nan 0.000 0.440 57 G N 0.197 109.014 108.800 0.029 0.000 2.433 57 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.216 57 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.216 57 G C 1.347 176.325 174.900 0.131 0.000 1.186 57 G CA 1.328 46.462 45.100 0.056 0.000 0.779 57 G HN 0.333 nan 8.290 nan 0.000 0.543 58 H N 0.993 120.143 119.070 0.133 0.000 2.352 58 H HA -0.040 4.516 4.556 0.001 0.000 0.299 58 H C 2.713 178.156 175.328 0.192 0.000 1.097 58 H CA 1.922 58.122 56.048 0.254 0.000 1.311 58 H CB -0.708 29.351 29.762 0.495 0.000 1.377 58 H HN 0.247 nan 8.280 nan 0.000 0.504 59 G N 0.308 109.136 108.800 0.045 0.000 2.440 59 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.218 59 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.218 59 G C 1.732 176.629 174.900 -0.005 0.000 1.154 59 G CA 0.997 46.094 45.100 -0.006 0.000 0.767 59 G HN 0.503 nan 8.290 nan 0.000 0.552 60 K N 0.261 120.671 120.400 0.016 0.000 2.103 60 K HA -0.019 4.301 4.320 -0.001 0.000 0.204 60 K C 2.445 179.068 176.600 0.038 0.000 1.052 60 K CA 1.290 57.591 56.287 0.024 0.000 0.945 60 K CB -0.138 32.373 32.500 0.019 0.000 0.722 60 K HN 0.151 nan 8.250 nan 0.000 0.443 61 K N 0.390 120.811 120.400 0.035 0.000 2.057 61 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 61 K C 1.873 178.497 176.600 0.041 0.000 1.049 61 K CA 1.308 57.630 56.287 0.058 0.000 0.931 61 K CB -0.133 32.432 32.500 0.109 0.000 0.714 61 K HN -0.020 nan 8.250 nan 0.000 0.440 62 V N 0.527 120.418 119.914 -0.038 0.000 2.295 62 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 62 V C 2.190 178.334 176.094 0.084 0.000 1.049 62 V CA 2.028 64.325 62.300 -0.005 0.000 1.024 62 V CB -0.662 31.102 31.823 -0.098 0.000 0.648 62 V HN 0.434 nan 8.190 nan 0.000 0.447 63 A N -0.253 122.637 122.820 0.117 0.000 1.898 63 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 63 A C 1.967 179.696 177.584 0.242 0.000 1.181 63 A CA 1.958 54.142 52.037 0.246 0.000 0.620 63 A CB -0.631 18.489 19.000 0.201 0.000 0.819 63 A HN 0.528 nan 8.150 nan 0.000 0.442 64 D N 0.193 120.682 120.400 0.149 0.000 2.123 64 D HA -0.088 4.552 4.640 -0.001 0.000 0.196 64 D C 2.208 178.572 176.300 0.107 0.000 0.992 64 D CA 1.656 55.732 54.000 0.127 0.000 0.833 64 D CB -0.419 40.437 40.800 0.093 0.000 0.954 64 D HN 0.420 nan 8.370 nan 0.000 0.455 65 A N 0.261 123.137 122.820 0.094 0.000 1.972 65 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 65 A C 2.353 179.952 177.584 0.024 0.000 1.169 65 A CA 0.842 52.921 52.037 0.070 0.000 0.635 65 A CB -0.637 18.413 19.000 0.083 0.000 0.810 65 A HN 0.218 nan 8.150 nan 0.000 0.446 66 L N -0.973 120.250 121.223 0.000 0.000 2.056 66 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 66 L C 2.792 179.470 176.870 -0.320 0.000 1.078 66 L CA 1.687 56.428 54.840 -0.165 0.000 0.749 66 L CB -0.943 40.967 42.059 -0.248 0.000 0.901 66 L HN 0.326 nan 8.230 nan 0.000 0.433 67 T N -0.468 114.025 114.554 -0.102 0.000 2.684 67 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 67 T C 1.687 176.331 174.700 -0.093 0.000 1.036 67 T CA 1.839 63.925 62.100 -0.023 0.000 1.148 67 T CB -0.399 68.657 68.868 0.313 0.000 0.863 67 T HN 0.294 nan 8.240 nan 0.000 0.436 68 N N 1.691 120.374 118.700 -0.029 0.000 2.094 68 N HA -0.116 4.624 4.740 -0.001 0.000 0.191 68 N C 1.877 177.361 175.510 -0.044 0.000 1.023 68 N CA 1.832 54.868 53.050 -0.024 0.000 0.857 68 N CB -0.545 37.993 38.487 0.085 0.000 1.013 68 N HN 0.378 nan 8.380 nan 0.000 0.426 69 A N -0.152 122.663 122.820 -0.008 0.000 1.930 69 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 69 A C 2.450 180.056 177.584 0.036 0.000 1.175 69 A CA 1.564 53.637 52.037 0.060 0.000 0.627 69 A CB -0.780 18.266 19.000 0.077 0.000 0.815 69 A HN 0.193 nan 8.150 nan 0.000 0.443 70 V N -0.202 119.627 119.914 -0.142 0.000 2.407 70 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 70 V C 2.981 178.947 176.094 -0.213 0.000 1.055 70 V CA 1.855 63.976 62.300 -0.298 0.000 1.049 70 V CB -1.135 30.365 31.823 -0.539 0.000 0.662 70 V HN 0.596 nan 8.190 nan 0.000 0.455 71 A N -0.780 121.875 122.820 -0.275 0.000 2.014 71 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 71 A C 1.405 178.723 177.584 -0.443 0.000 1.163 71 A CA 1.239 53.037 52.037 -0.398 0.000 0.652 71 A CB -0.518 18.150 19.000 -0.553 0.000 0.808 71 A HN 0.772 nan 8.150 nan 0.000 0.449 72 H N -1.913 117.161 119.070 0.005 0.000 2.534 72 H HA 0.332 4.887 4.556 -0.001 0.000 0.250 72 H C 0.810 176.152 175.328 0.023 0.000 1.256 72 H CA -0.186 55.870 56.048 0.013 0.000 1.000 72 H CB 0.803 30.573 29.762 0.014 0.000 1.801 72 H HN 0.124 nan 8.280 nan 0.000 0.569 73 V N 0.303 120.268 119.914 0.085 0.000 2.913 73 V HA -0.175 3.944 4.120 -0.001 0.000 0.260 73 V C 1.128 177.269 176.094 0.079 0.000 1.098 73 V CA 1.891 64.246 62.300 0.091 0.000 1.121 73 V CB 0.009 31.857 31.823 0.042 0.000 0.714 73 V HN 0.650 nan 8.190 nan 0.000 0.487 74 D N -0.335 120.107 120.400 0.069 0.000 2.340 74 D HA 0.050 4.690 4.640 -0.001 0.000 0.220 74 D C 0.175 176.504 176.300 0.047 0.000 1.039 74 D CA 0.515 54.544 54.000 0.050 0.000 0.866 74 D CB 0.449 41.273 40.800 0.040 0.000 0.913 74 D HN 0.471 nan 8.370 nan 0.000 0.523 75 D N 0.116 120.555 120.400 0.065 0.000 3.285 75 D HA 0.113 4.753 4.640 -0.001 0.000 0.273 75 D C 1.091 177.420 176.300 0.047 0.000 1.295 75 D CA -0.149 53.875 54.000 0.041 0.000 0.762 75 D CB 0.045 40.856 40.800 0.019 0.000 1.379 75 D HN -0.195 nan 8.370 nan 0.000 0.612 76 M N 0.332 119.958 119.600 0.044 0.000 2.086 76 M HA -0.020 4.459 4.480 -0.001 0.000 0.261 76 M C -0.819 175.483 176.300 0.003 0.000 1.067 76 M CA 1.672 56.991 55.300 0.031 0.000 1.116 76 M CB -0.835 31.769 32.600 0.007 0.000 1.348 76 M HN 0.178 nan 8.290 nan 0.000 0.407 77 P HA -0.149 nan 4.420 nan 0.000 0.215 77 P C 0.691 177.986 177.300 -0.009 0.000 1.157 77 P CA 1.606 64.695 63.100 -0.019 0.000 0.874 77 P CB -0.254 31.434 31.700 -0.020 0.000 0.790 78 N N -1.035 117.659 118.700 -0.010 0.000 2.216 78 N HA -0.058 4.682 4.740 -0.001 0.000 0.183 78 N C 1.693 177.190 175.510 -0.021 0.000 1.017 78 N CA 1.128 54.168 53.050 -0.018 0.000 0.861 78 N CB -0.501 37.969 38.487 -0.028 0.000 0.986 78 N HN -0.030 nan 8.380 nan 0.000 0.428 79 A N -0.079 122.734 122.820 -0.012 0.000 1.968 79 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 79 A C 1.720 179.327 177.584 0.039 0.000 1.169 79 A CA 0.767 52.809 52.037 0.007 0.000 0.638 79 A CB -0.301 18.750 19.000 0.086 0.000 0.812 79 A HN 0.283 nan 8.150 nan 0.000 0.446 80 L N -0.760 120.480 121.223 0.028 0.000 2.592 80 L HA 0.059 4.399 4.340 -0.001 0.000 0.227 80 L C 2.313 179.202 176.870 0.033 0.000 1.127 80 L CA 0.326 55.183 54.840 0.029 0.000 0.884 80 L CB -0.180 41.877 42.059 -0.004 0.000 1.065 80 L HN 0.391 nan 8.230 nan 0.000 0.457 81 S N 1.210 116.926 115.700 0.026 0.000 2.393 81 S HA -0.367 4.103 4.470 -0.001 0.000 0.235 81 S C 2.174 176.808 174.600 0.056 0.000 1.061 81 S CA 2.193 60.413 58.200 0.033 0.000 1.129 81 S CB -0.037 63.178 63.200 0.025 0.000 1.011 81 S HN 0.575 nan 8.310 nan 0.000 0.436 82 A N 0.143 123.000 122.820 0.062 0.000 1.972 82 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 82 A C 2.059 179.709 177.584 0.110 0.000 1.169 82 A CA 1.387 53.472 52.037 0.079 0.000 0.635 82 A CB -0.554 18.488 19.000 0.071 0.000 0.810 82 A HN 0.498 nan 8.150 nan 0.000 0.446 83 L N -0.396 120.902 121.223 0.124 0.000 2.109 83 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 83 L C 2.653 179.671 176.870 0.247 0.000 1.086 83 L CA 2.012 56.976 54.840 0.207 0.000 0.760 83 L CB -0.539 41.618 42.059 0.164 0.000 0.910 83 L HN 0.312 nan 8.230 nan 0.000 0.437 84 S N -0.633 115.138 115.700 0.119 0.000 2.368 84 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 84 S C 1.572 176.218 174.600 0.078 0.000 1.029 84 S CA 1.218 59.468 58.200 0.083 0.000 0.988 84 S CB -0.302 62.916 63.200 0.029 0.000 0.838 84 S HN 0.476 nan 8.310 nan 0.000 0.462 85 D N 1.292 121.742 120.400 0.083 0.000 2.123 85 D HA -0.086 4.554 4.640 -0.001 0.000 0.196 85 D C 1.951 178.270 176.300 0.033 0.000 0.992 85 D CA 0.759 54.812 54.000 0.090 0.000 0.833 85 D CB -0.383 40.524 40.800 0.178 0.000 0.954 85 D HN 0.223 nan 8.370 nan 0.000 0.455 86 L N 0.596 121.869 121.223 0.083 0.000 2.046 86 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 86 L C 1.945 178.777 176.870 -0.064 0.000 1.077 86 L CA 1.937 56.788 54.840 0.019 0.000 0.747 86 L CB -0.579 41.495 42.059 0.025 0.000 0.896 86 L HN 0.016 nan 8.230 nan 0.000 0.432 87 H N -0.936 118.129 119.070 -0.008 0.000 2.436 87 H HA 0.181 4.737 4.556 0.000 0.000 0.294 87 H C 2.134 177.341 175.328 -0.201 0.000 1.048 87 H CA 1.192 57.261 56.048 0.035 0.000 1.353 87 H CB -0.238 29.671 29.762 0.245 0.000 1.414 87 H HN 0.477 nan 8.280 nan 0.000 0.536 88 A N 0.047 122.723 122.820 -0.240 0.000 1.897 88 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 88 A C 1.448 178.548 177.584 -0.806 0.000 1.181 88 A CA 1.529 53.137 52.037 -0.715 0.000 0.620 88 A CB -0.374 18.283 19.000 -0.572 0.000 0.821 88 A HN 0.525 nan 8.150 nan 0.000 0.443 89 H N -2.214 116.782 119.070 -0.124 0.000 2.553 89 H HA 0.242 4.797 4.556 -0.001 0.000 0.276 89 H C 1.830 177.097 175.328 -0.101 0.000 0.979 89 H CA 1.046 57.032 56.048 -0.104 0.000 1.268 89 H CB 0.424 30.152 29.762 -0.057 0.000 1.450 89 H HN 0.328 nan 8.280 nan 0.000 0.527 90 K N 0.109 120.476 120.400 -0.056 0.000 2.324 90 K HA 0.222 4.542 4.320 -0.001 0.000 0.222 90 K C 1.739 178.275 176.600 -0.107 0.000 1.107 90 K CA 0.100 56.349 56.287 -0.063 0.000 0.873 90 K CB 0.023 32.488 32.500 -0.057 0.000 1.270 90 K HN -0.029 nan 8.250 nan 0.000 0.456 91 L N 0.568 121.702 121.223 -0.148 0.000 1.994 91 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 91 L C 0.148 176.963 176.870 -0.092 0.000 1.071 91 L CA 0.956 55.703 54.840 -0.155 0.000 0.745 91 L CB -0.399 41.506 42.059 -0.256 0.000 0.892 91 L HN 0.291 nan 8.230 nan 0.000 0.431 92 R N -0.627 119.795 120.500 -0.131 0.000 3.209 92 R HA -0.123 4.216 4.340 -0.001 0.000 0.252 92 R C -0.904 175.420 176.300 0.041 0.000 0.958 92 R CA -0.083 55.922 56.100 -0.157 0.000 0.651 92 R CB -1.923 28.302 30.300 -0.126 0.000 1.142 92 R HN 0.059 nan 8.270 nan 0.000 0.441 93 V N 1.072 121.050 119.914 0.106 0.000 2.530 93 V HA 0.045 4.165 4.120 -0.001 0.000 0.282 93 V C 1.124 177.385 176.094 0.278 0.000 1.048 93 V CA -0.359 61.877 62.300 -0.107 0.000 0.997 93 V CB 1.354 32.967 31.823 -0.350 0.000 0.987 93 V HN 0.309 nan 8.190 nan 0.000 0.477 94 D N 6.208 126.734 120.400 0.210 0.000 2.455 94 D HA 0.039 4.678 4.640 -0.001 0.000 0.241 94 D C -1.634 174.817 176.300 0.251 0.000 1.138 94 D CA -1.154 53.011 54.000 0.274 0.000 0.877 94 D CB 1.898 42.849 40.800 0.251 0.000 1.187 94 D HN 0.260 nan 8.370 nan 0.000 0.451 95 P HA -0.155 nan 4.420 nan 0.000 0.220 95 P C 1.435 178.838 177.300 0.171 0.000 1.144 95 P CA 0.341 63.503 63.100 0.105 0.000 0.800 95 P CB 0.264 31.877 31.700 -0.144 0.000 0.772 96 V N -0.033 119.948 119.914 0.112 0.000 2.515 96 V HA -0.214 3.906 4.120 -0.001 0.000 0.250 96 V C 1.847 177.961 176.094 0.033 0.000 1.058 96 V CA 1.882 64.217 62.300 0.058 0.000 1.064 96 V CB -0.897 30.951 31.823 0.043 0.000 0.675 96 V HN 0.150 nan 8.190 nan 0.000 0.461 97 N N -0.253 118.463 118.700 0.026 0.000 2.309 97 N HA -0.125 4.615 4.740 -0.001 0.000 0.182 97 N C 1.668 177.076 175.510 -0.170 0.000 1.018 97 N CA 1.589 54.585 53.050 -0.090 0.000 0.876 97 N CB -0.342 38.064 38.487 -0.135 0.000 0.972 97 N HN 0.534 nan 8.380 nan 0.000 0.434 98 F N 1.792 121.689 119.950 -0.088 0.000 2.216 98 F HA -0.065 4.461 4.527 -0.001 0.000 0.300 98 F C 2.490 178.238 175.800 -0.087 0.000 1.085 98 F CA 0.979 58.922 58.000 -0.095 0.000 1.326 98 F CB -0.132 38.785 39.000 -0.139 0.000 1.027 98 F HN -0.053 nan 8.300 nan 0.000 0.497 99 K N 0.494 120.935 120.400 0.068 0.000 2.025 99 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 99 K C 1.988 178.556 176.600 -0.053 0.000 1.049 99 K CA 1.167 57.453 56.287 -0.001 0.000 0.933 99 K CB -0.264 32.208 32.500 -0.047 0.000 0.714 99 K HN 0.251 nan 8.250 nan 0.000 0.438 100 L N 0.634 121.756 121.223 -0.168 0.000 2.056 100 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 100 L C 2.441 179.277 176.870 -0.056 0.000 1.078 100 L CA 0.469 55.121 54.840 -0.313 0.000 0.749 100 L CB -0.578 41.127 42.059 -0.590 0.000 0.901 100 L HN 0.199 nan 8.230 nan 0.000 0.433 101 L N -0.181 121.011 121.223 -0.053 0.000 2.046 101 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 101 L C 2.618 179.506 176.870 0.031 0.000 1.077 101 L CA 1.749 56.576 54.840 -0.021 0.000 0.747 101 L CB -0.673 41.343 42.059 -0.070 0.000 0.896 101 L HN 0.087 nan 8.230 nan 0.000 0.432 102 S N -1.162 114.568 115.700 0.051 0.000 2.374 102 S HA -0.310 4.160 4.470 -0.001 0.000 0.227 102 S C 1.952 176.630 174.600 0.129 0.000 1.037 102 S CA 1.621 59.873 58.200 0.086 0.000 1.024 102 S CB -0.669 62.580 63.200 0.081 0.000 0.861 102 S HN 0.773 nan 8.310 nan 0.000 0.456 103 H N 0.498 119.599 119.070 0.053 0.000 2.326 103 H HA -0.022 4.534 4.556 -0.001 0.000 0.301 103 H C 2.101 177.491 175.328 0.102 0.000 1.081 103 H CA 1.652 57.754 56.048 0.090 0.000 1.334 103 H CB -0.791 29.025 29.762 0.089 0.000 1.385 103 H HN 0.380 nan 8.280 nan 0.000 0.504 104 C N 0.109 119.387 119.300 -0.038 0.000 2.432 104 C HA -0.011 4.448 4.460 -0.001 0.000 0.282 104 C C 2.683 177.623 174.990 -0.083 0.000 1.388 104 C CA 0.319 59.274 59.018 -0.104 0.000 1.777 104 C CB -1.092 26.653 27.740 0.007 0.000 1.882 104 C HN 0.513 nan 8.230 nan 0.000 0.520 105 L N -0.097 121.118 121.223 -0.013 0.000 2.217 105 L HA 0.041 4.381 4.340 -0.001 0.000 0.211 105 L C 2.136 179.025 176.870 0.033 0.000 1.107 105 L CA 1.453 56.320 54.840 0.046 0.000 0.783 105 L CB -0.984 41.147 42.059 0.120 0.000 0.919 105 L HN 0.204 nan 8.230 nan 0.000 0.442 106 L N -1.758 119.469 121.223 0.006 0.000 2.131 106 L HA -0.054 4.286 4.340 -0.001 0.000 0.206 106 L C 2.331 179.085 176.870 -0.194 0.000 1.087 106 L CA 1.133 55.983 54.840 0.017 0.000 0.767 106 L CB -0.331 41.803 42.059 0.124 0.000 0.917 106 L HN -0.000 nan 8.230 nan 0.000 0.441 107 V N -1.126 118.635 119.914 -0.256 0.000 2.427 107 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 107 V C 2.400 178.319 176.094 -0.291 0.000 1.051 107 V CA 2.039 64.154 62.300 -0.308 0.000 1.048 107 V CB -1.038 30.597 31.823 -0.314 0.000 0.666 107 V HN 0.473 nan 8.190 nan 0.000 0.456 108 T N 0.704 115.132 114.554 -0.211 0.000 2.622 108 T HA -0.197 4.153 4.350 -0.001 0.000 0.266 108 T C 1.908 176.461 174.700 -0.245 0.000 1.047 108 T CA 1.682 63.676 62.100 -0.177 0.000 1.159 108 T CB -0.398 68.397 68.868 -0.122 0.000 0.863 108 T HN 0.165 nan 8.240 nan 0.000 0.422 109 L N 1.263 122.330 121.223 -0.260 0.000 2.043 109 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 109 L C 2.844 179.419 176.870 -0.491 0.000 1.075 109 L CA 1.798 56.479 54.840 -0.265 0.000 0.752 109 L CB -1.506 40.527 42.059 -0.044 0.000 0.891 109 L HN 0.290 nan 8.230 nan 0.000 0.432 110 A N -0.871 121.414 122.820 -0.891 0.000 1.908 110 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 110 A C 2.446 179.678 177.584 -0.586 0.000 1.181 110 A CA 1.938 53.231 52.037 -1.239 0.000 0.627 110 A CB -0.875 17.417 19.000 -1.181 0.000 0.818 110 A HN 0.414 nan 8.150 nan 0.000 0.445 111 A N -1.938 120.590 122.820 -0.486 0.000 2.015 111 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 111 A C 1.953 179.194 177.584 -0.571 0.000 1.163 111 A CA 1.439 53.198 52.037 -0.463 0.000 0.646 111 A CB -0.610 18.113 19.000 -0.461 0.000 0.806 111 A HN 0.697 nan 8.150 nan 0.000 0.448 112 H N -1.567 117.280 119.070 -0.371 0.000 2.729 112 H HA 0.295 4.851 4.556 -0.001 0.000 0.263 112 H C -0.108 175.098 175.328 -0.203 0.000 0.961 112 H CA 0.325 56.176 56.048 -0.328 0.000 1.217 112 H CB 0.381 29.775 29.762 -0.613 0.000 1.447 112 H HN 0.325 nan 8.280 nan 0.000 0.496 113 L N 3.240 124.407 121.223 -0.093 0.000 2.709 113 L HA 0.213 4.552 4.340 -0.001 0.000 0.236 113 L C -1.607 175.258 176.870 -0.007 0.000 1.266 113 L CA -1.468 53.362 54.840 -0.017 0.000 0.987 113 L CB 1.107 43.192 42.059 0.045 0.000 1.306 113 L HN -0.068 nan 8.230 nan 0.000 0.467 114 P HA -0.276 nan 4.420 nan 0.000 0.215 114 P C 1.514 178.840 177.300 0.043 0.000 1.163 114 P CA 1.899 64.993 63.100 -0.011 0.000 0.894 114 P CB 0.449 32.128 31.700 -0.035 0.000 0.791 115 A N -0.027 122.814 122.820 0.035 0.000 1.898 115 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 115 A C 2.022 179.645 177.584 0.064 0.000 1.181 115 A CA 1.840 53.902 52.037 0.041 0.000 0.620 115 A CB -1.076 17.939 19.000 0.024 0.000 0.819 115 A HN 0.165 nan 8.150 nan 0.000 0.442 116 E N -1.528 118.723 120.200 0.085 0.000 2.385 116 E HA 0.129 4.478 4.350 -0.001 0.000 0.194 116 E C 0.243 176.933 176.600 0.149 0.000 1.013 116 E CA -0.064 56.395 56.400 0.097 0.000 0.866 116 E CB -0.153 29.604 29.700 0.095 0.000 0.832 116 E HN 0.541 nan 8.360 nan 0.000 0.500 117 F N 2.723 122.678 119.950 0.008 0.000 2.669 117 F HA 0.107 4.634 4.527 -0.001 0.000 0.353 117 F C 0.455 176.279 175.800 0.041 0.000 1.192 117 F CA -0.459 57.548 58.000 0.013 0.000 1.317 117 F CB -0.519 38.464 39.000 -0.028 0.000 1.652 117 F HN -0.173 nan 8.300 nan 0.000 0.608 118 T N 0.336 114.869 114.554 -0.035 0.000 2.754 118 T HA 0.244 4.594 4.350 -0.001 0.000 0.286 118 T C -1.511 173.116 174.700 -0.122 0.000 0.997 118 T CA -1.480 60.598 62.100 -0.036 0.000 0.982 118 T CB 1.000 69.859 68.868 -0.015 0.000 1.027 118 T HN 0.078 nan 8.240 nan 0.000 0.529 119 P HA -0.067 nan 4.420 nan 0.000 0.215 119 P C 1.701 178.940 177.300 -0.102 0.000 1.157 119 P CA 1.724 64.781 63.100 -0.072 0.000 0.874 119 P CB -0.393 31.282 31.700 -0.043 0.000 0.790 120 A N -0.894 121.882 122.820 -0.074 0.000 1.930 120 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 120 A C 2.313 179.859 177.584 -0.065 0.000 1.175 120 A CA 1.627 53.628 52.037 -0.061 0.000 0.627 120 A CB -1.589 17.388 19.000 -0.038 0.000 0.815 120 A HN 0.050 nan 8.150 nan 0.000 0.443 121 V N -0.761 119.099 119.914 -0.091 0.000 2.453 121 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 121 V C 2.342 178.359 176.094 -0.129 0.000 1.048 121 V CA 2.032 64.277 62.300 -0.091 0.000 1.049 121 V CB -1.005 30.776 31.823 -0.070 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.415 119.205 119.070 -0.468 0.000 2.319 122 H HA -0.210 4.346 4.556 -0.001 0.000 0.299 122 H C 2.254 177.478 175.328 -0.172 0.000 1.092 122 H CA 1.557 57.277 56.048 -0.547 0.000 1.302 122 H CB 0.108 29.426 29.762 -0.740 0.000 1.373 122 H HN 0.418 nan 8.280 nan 0.000 0.497 123 A N 0.127 122.931 122.820 -0.027 0.000 1.877 123 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 123 A C 2.585 180.191 177.584 0.037 0.000 1.186 123 A CA 1.796 53.813 52.037 -0.033 0.000 0.620 123 A CB -0.744 18.209 19.000 -0.078 0.000 0.822 123 A HN 0.520 nan 8.150 nan 0.000 0.443 124 S N 0.018 115.738 115.700 0.035 0.000 2.382 124 S HA -0.079 4.391 4.470 -0.001 0.000 0.228 124 S C 1.831 176.514 174.600 0.137 0.000 1.027 124 S CA 1.377 59.616 58.200 0.064 0.000 0.991 124 S CB -0.469 62.749 63.200 0.029 0.000 0.823 124 S HN 0.485 nan 8.310 nan 0.000 0.469 125 L N 1.161 122.472 121.223 0.147 0.000 2.017 125 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 125 L C 2.473 179.507 176.870 0.274 0.000 1.073 125 L CA 1.592 56.581 54.840 0.248 0.000 0.745 125 L CB -0.590 41.619 42.059 0.251 0.000 0.894 125 L HN 0.256 nan 8.230 nan 0.000 0.432 126 D N 0.085 120.619 120.400 0.224 0.000 2.117 126 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 126 D C 2.152 178.522 176.300 0.116 0.000 0.987 126 D CA 1.323 55.433 54.000 0.183 0.000 0.829 126 D CB 0.154 41.071 40.800 0.195 0.000 0.961 126 D HN 0.122 nan 8.370 nan 0.000 0.460 127 K N -0.796 119.668 120.400 0.107 0.000 2.097 127 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 127 K C 2.062 178.709 176.600 0.078 0.000 1.049 127 K CA 0.857 57.186 56.287 0.070 0.000 0.933 127 K CB -0.309 32.230 32.500 0.065 0.000 0.717 127 K HN 0.232 nan 8.250 nan 0.000 0.442 128 F N 1.830 121.783 119.950 0.005 0.000 2.113 128 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 128 F C 1.735 177.520 175.800 -0.025 0.000 1.103 128 F CA 1.234 59.223 58.000 -0.018 0.000 1.248 128 F CB -0.208 38.779 39.000 -0.022 0.000 0.999 128 F HN -0.144 nan 8.300 nan 0.000 0.475 129 L N 0.139 121.215 121.223 -0.244 0.000 2.131 129 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 129 L C 2.794 179.539 176.870 -0.208 0.000 1.092 129 L CA 1.031 55.711 54.840 -0.266 0.000 0.759 129 L CB -1.146 40.902 42.059 -0.018 0.000 0.903 129 L HN 0.301 nan 8.230 nan 0.000 0.435 130 A N -0.499 122.244 122.820 -0.128 0.000 1.898 130 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 130 A C 2.505 179.986 177.584 -0.171 0.000 1.181 130 A CA 2.006 53.975 52.037 -0.114 0.000 0.620 130 A CB -0.519 18.443 19.000 -0.063 0.000 0.819 130 A HN 0.391 nan 8.150 nan 0.000 0.442 131 S N -0.230 115.350 115.700 -0.200 0.000 2.355 131 S HA -0.123 4.347 4.470 -0.001 0.000 0.222 131 S C 1.892 176.325 174.600 -0.279 0.000 1.031 131 S CA 1.363 59.438 58.200 -0.208 0.000 0.993 131 S CB -0.608 62.495 63.200 -0.162 0.000 0.859 131 S HN 0.332 nan 8.310 nan 0.000 0.453 132 V N 2.317 121.985 119.914 -0.411 0.000 2.255 132 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 132 V C 2.490 178.404 176.094 -0.300 0.000 1.051 132 V CA 2.147 64.218 62.300 -0.382 0.000 1.018 132 V CB -1.147 30.372 31.823 -0.508 0.000 0.641 132 V HN 0.463 nan 8.190 nan 0.000 0.445 133 S N -0.282 115.252 115.700 -0.277 0.000 2.383 133 S HA -0.238 4.232 4.470 -0.001 0.000 0.229 133 S C 2.021 176.328 174.600 -0.488 0.000 1.030 133 S CA 2.017 60.005 58.200 -0.353 0.000 1.002 133 S CB -0.570 62.513 63.200 -0.196 0.000 0.829 133 S HN 0.702 nan 8.310 nan 0.000 0.467 134 T N 2.194 116.549 114.554 -0.333 0.000 2.777 134 T HA -0.041 4.309 4.350 -0.001 0.000 0.266 134 T C 1.978 176.507 174.700 -0.284 0.000 1.040 134 T CA 1.189 63.112 62.100 -0.294 0.000 1.141 134 T CB -0.428 68.321 68.868 -0.198 0.000 0.868 134 T HN 0.216 nan 8.240 nan 0.000 0.444 135 V N 1.858 121.622 119.914 -0.250 0.000 2.237 135 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 135 V C 2.518 178.469 176.094 -0.237 0.000 1.046 135 V CA 1.486 63.667 62.300 -0.198 0.000 1.007 135 V CB -0.791 30.943 31.823 -0.148 0.000 0.638 135 V HN 0.449 nan 8.190 nan 0.000 0.445 136 L N -0.314 120.713 121.223 -0.327 0.000 2.263 136 L HA -0.194 4.146 4.340 -0.001 0.000 0.216 136 L C 2.307 178.926 176.870 -0.419 0.000 1.111 136 L CA 1.771 56.386 54.840 -0.376 0.000 0.773 136 L CB -0.728 41.056 42.059 -0.457 0.000 0.906 136 L HN 0.395 nan 8.230 nan 0.000 0.439 137 T N -1.725 112.475 114.554 -0.590 0.000 3.014 137 T HA -0.009 4.341 4.350 -0.001 0.000 0.250 137 T C 1.882 176.351 174.700 -0.385 0.000 1.060 137 T CA 0.774 62.405 62.100 -0.782 0.000 1.040 137 T CB 0.189 68.486 68.868 -0.951 0.000 0.971 137 T HN 0.485 nan 8.240 nan 0.000 0.497 138 S N 1.678 117.245 115.700 -0.221 0.000 2.465 138 S HA -0.075 4.394 4.470 -0.001 0.000 0.241 138 S C 1.428 176.022 174.600 -0.010 0.000 1.000 138 S CA 0.888 59.023 58.200 -0.109 0.000 0.964 138 S CB -0.372 62.771 63.200 -0.095 0.000 0.763 138 S HN 0.504 nan 8.310 nan 0.000 0.512 139 K N -0.794 119.643 120.400 0.062 0.000 2.414 139 K HA 0.254 4.574 4.320 -0.001 0.000 0.204 139 K C 0.423 177.109 176.600 0.144 0.000 1.026 139 K CA -0.279 56.064 56.287 0.093 0.000 1.108 139 K CB -0.003 32.542 32.500 0.075 0.000 0.855 139 K HN 0.193 nan 8.250 nan 0.000 0.517 140 Y N 2.396 122.647 120.300 -0.082 0.000 2.207 140 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 140 Y C 1.162 177.055 175.900 -0.012 0.000 1.156 140 Y CA 1.006 59.068 58.100 -0.064 0.000 1.182 140 Y CB -0.028 38.394 38.460 -0.064 0.000 0.979 140 Y HN 0.157 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.587 120.500 0.146 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.154 56.100 0.090 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535