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 1nih_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 0.000 176.103 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 5.107 126.347 121.223 0.029 0.000 2.456 2 L HA 0.346 4.685 4.340 -0.002 0.000 0.277 2 L C 1.001 177.884 176.870 0.022 0.000 1.124 2 L CA 0.525 55.388 54.840 0.040 0.000 0.880 2 L CB 1.230 43.329 42.059 0.067 0.000 1.192 2 L HN 0.884 nan 8.230 nan 0.000 0.463 3 S N 5.313 121.023 115.700 0.016 0.000 2.593 3 S HA 0.242 4.711 4.470 -0.002 0.000 0.269 3 S C -1.355 173.249 174.600 0.006 0.000 1.334 3 S CA -1.125 57.080 58.200 0.007 0.000 1.015 3 S CB 0.993 64.195 63.200 0.003 0.000 0.912 3 S HN 0.441 nan 8.310 nan 0.000 0.541 4 P HA -0.122 nan 4.420 nan 0.000 0.216 4 P C 1.364 178.661 177.300 -0.005 0.000 1.150 4 P CA 2.104 65.203 63.100 -0.002 0.000 0.843 4 P CB -0.376 31.322 31.700 -0.003 0.000 0.787 5 A N -0.211 122.606 122.820 -0.004 0.000 1.968 5 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 5 A C 2.003 179.584 177.584 -0.005 0.000 1.169 5 A CA 1.531 53.565 52.037 -0.005 0.000 0.638 5 A CB -1.051 17.946 19.000 -0.005 0.000 0.812 5 A HN 0.056 nan 8.150 nan 0.000 0.446 6 D N 0.207 120.607 120.400 -0.001 0.000 2.144 6 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 6 D C 1.836 178.126 176.300 -0.016 0.000 0.978 6 D CA 1.178 55.179 54.000 0.003 0.000 0.833 6 D CB -0.188 40.625 40.800 0.021 0.000 0.961 6 D HN 0.482 nan 8.370 nan 0.000 0.470 7 K N 0.047 120.437 120.400 -0.018 0.000 2.097 7 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 7 K C 2.124 178.697 176.600 -0.046 0.000 1.050 7 K CA 0.937 57.200 56.287 -0.040 0.000 0.938 7 K CB -0.119 32.368 32.500 -0.022 0.000 0.718 7 K HN 0.033 nan 8.250 nan 0.000 0.442 8 T N 1.564 116.102 114.554 -0.026 0.000 2.737 8 T HA -0.071 4.278 4.350 -0.002 0.000 0.265 8 T C 1.583 176.275 174.700 -0.013 0.000 1.038 8 T CA 1.180 63.270 62.100 -0.017 0.000 1.144 8 T CB -0.197 68.665 68.868 -0.009 0.000 0.866 8 T HN 0.181 nan 8.240 nan 0.000 0.434 9 N N 1.111 119.805 118.700 -0.011 0.000 2.069 9 N HA -0.076 4.663 4.740 -0.002 0.000 0.191 9 N C 1.991 177.498 175.510 -0.004 0.000 1.031 9 N CA 0.790 53.841 53.050 0.001 0.000 0.852 9 N CB -0.954 37.535 38.487 0.004 0.000 1.018 9 N HN 0.173 nan 8.380 nan 0.000 0.423 10 V N 1.916 121.792 119.914 -0.063 0.000 2.287 10 V HA -0.223 3.895 4.120 -0.002 0.000 0.248 10 V C 2.293 178.339 176.094 -0.081 0.000 1.053 10 V CA 1.571 63.776 62.300 -0.158 0.000 1.027 10 V CB -0.312 31.247 31.823 -0.440 0.000 0.646 10 V HN 0.335 nan 8.190 nan 0.000 0.447 11 K N -0.208 120.151 120.400 -0.067 0.000 2.103 11 K HA -0.050 4.269 4.320 -0.002 0.000 0.204 11 K C 2.328 178.961 176.600 0.055 0.000 1.052 11 K CA 1.319 57.602 56.287 -0.006 0.000 0.945 11 K CB -0.435 32.051 32.500 -0.024 0.000 0.722 11 K HN 0.468 nan 8.250 nan 0.000 0.443 12 A N 1.841 124.686 122.820 0.041 0.000 1.865 12 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 12 A C 2.427 180.058 177.584 0.077 0.000 1.191 12 A CA 2.270 54.337 52.037 0.050 0.000 0.623 12 A CB -0.716 18.308 19.000 0.039 0.000 0.826 12 A HN 0.335 nan 8.150 nan 0.000 0.444 13 A N -2.106 120.779 122.820 0.109 0.000 1.872 13 A HA -0.126 4.193 4.320 -0.002 0.000 0.214 13 A C 2.170 179.864 177.584 0.183 0.000 1.187 13 A CA 1.189 53.315 52.037 0.149 0.000 0.614 13 A CB -0.848 18.269 19.000 0.196 0.000 0.826 13 A HN 0.807 nan 8.150 nan 0.000 0.442 14 W N 0.843 122.149 121.300 0.010 0.000 2.388 14 W HA -0.115 4.544 4.660 -0.001 0.000 0.294 14 W C 2.120 178.651 176.519 0.019 0.000 1.212 14 W CA 1.187 58.543 57.345 0.019 0.000 1.271 14 W CB -0.408 29.034 29.460 -0.029 0.000 1.126 14 W HN 0.439 nan 8.180 nan 0.000 0.535 15 G N 1.660 110.538 108.800 0.129 0.000 2.802 15 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.222 15 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.222 15 G C 1.356 176.249 174.900 -0.013 0.000 1.248 15 G CA 1.872 47.000 45.100 0.047 0.000 0.787 15 G HN 0.352 nan 8.290 nan 0.000 0.643 16 K N 0.282 120.680 120.400 -0.003 0.000 2.486 16 K HA 0.266 4.585 4.320 -0.002 0.000 0.194 16 K C 2.272 178.837 176.600 -0.059 0.000 1.033 16 K CA 0.235 56.514 56.287 -0.013 0.000 1.004 16 K CB 0.151 32.666 32.500 0.025 0.000 0.798 16 K HN 0.244 nan 8.250 nan 0.000 0.495 17 V N 1.605 121.400 119.914 -0.198 0.000 2.255 17 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 17 V C 1.904 177.783 176.094 -0.358 0.000 1.051 17 V CA 2.237 64.315 62.300 -0.371 0.000 1.018 17 V CB -1.184 30.084 31.823 -0.926 0.000 0.641 17 V HN 0.700 nan 8.190 nan 0.000 0.445 18 G N 0.081 108.652 108.800 -0.381 0.000 2.672 18 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.332 18 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.332 18 G C 1.092 175.817 174.900 -0.290 0.000 1.213 18 G CA 0.961 45.916 45.100 -0.241 0.000 0.980 18 G HN 1.317 nan 8.290 nan 0.000 0.548 19 A N -0.662 121.950 122.820 -0.347 0.000 2.275 19 A HA 0.378 4.697 4.320 -0.002 0.000 0.212 19 A C 1.548 178.810 177.584 -0.537 0.000 1.201 19 A CA 1.213 53.023 52.037 -0.379 0.000 0.843 19 A CB -0.255 18.537 19.000 -0.347 0.000 0.873 19 A HN 0.714 nan 8.150 nan 0.000 0.492 20 H N -0.434 118.361 119.070 -0.458 0.000 2.547 20 H HA 0.203 4.758 4.556 -0.002 0.000 0.266 20 H C 2.232 177.035 175.328 -0.874 0.000 0.988 20 H CA 0.573 56.209 56.048 -0.687 0.000 1.147 20 H CB -0.151 28.956 29.762 -1.092 0.000 1.365 20 H HN 0.551 nan 8.280 nan 0.000 0.589 21 A N 1.438 123.923 122.820 -0.558 0.000 1.909 21 A HA -0.263 4.056 4.320 -0.002 0.000 0.221 21 A C 2.787 180.277 177.584 -0.156 0.000 1.223 21 A CA 2.125 53.933 52.037 -0.382 0.000 0.658 21 A CB -1.322 17.557 19.000 -0.203 0.000 0.831 21 A HN 0.495 nan 8.150 nan 0.000 0.462 22 G N -0.957 107.771 108.800 -0.120 0.000 2.433 22 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.216 22 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.216 22 G C 1.497 176.386 174.900 -0.018 0.000 1.186 22 G CA 1.219 46.297 45.100 -0.036 0.000 0.779 22 G HN 0.740 nan 8.290 nan 0.000 0.543 23 E N -0.601 119.562 120.200 -0.062 0.000 2.085 23 E HA -0.203 4.145 4.350 -0.002 0.000 0.194 23 E C 2.228 178.901 176.600 0.122 0.000 0.994 23 E CA 1.131 57.540 56.400 0.014 0.000 0.801 23 E CB -0.243 29.455 29.700 -0.004 0.000 0.743 23 E HN 0.504 nan 8.360 nan 0.000 0.453 24 Y N 0.160 120.407 120.300 -0.088 0.000 2.220 24 Y HA 0.060 4.609 4.550 -0.002 0.000 0.291 24 Y C 2.570 178.474 175.900 0.006 0.000 1.129 24 Y CA 0.870 58.917 58.100 -0.089 0.000 1.161 24 Y CB -1.355 37.007 38.460 -0.163 0.000 0.997 24 Y HN 0.173 nan 8.280 nan 0.000 0.522 25 G N 0.067 108.976 108.800 0.180 0.000 2.446 25 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 25 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 25 G C 1.994 176.960 174.900 0.110 0.000 1.168 25 G CA 1.485 46.673 45.100 0.146 0.000 0.771 25 G HN 0.459 nan 8.290 nan 0.000 0.551 26 A N 0.451 123.338 122.820 0.112 0.000 1.978 26 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 26 A C 2.177 179.832 177.584 0.118 0.000 1.170 26 A CA 2.114 54.224 52.037 0.122 0.000 0.636 26 A CB -0.386 18.685 19.000 0.118 0.000 0.810 26 A HN 0.527 nan 8.150 nan 0.000 0.448 27 E N -0.362 119.914 120.200 0.126 0.000 2.112 27 E HA 0.010 4.359 4.350 -0.002 0.000 0.190 27 E C 2.161 178.791 176.600 0.050 0.000 0.979 27 E CA 0.717 57.183 56.400 0.109 0.000 0.814 27 E CB -0.235 29.553 29.700 0.147 0.000 0.762 27 E HN 0.504 nan 8.360 nan 0.000 0.460 28 A N 1.576 124.420 122.820 0.041 0.000 1.927 28 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 28 A C 2.198 179.731 177.584 -0.085 0.000 1.185 28 A CA 1.363 53.396 52.037 -0.007 0.000 0.639 28 A CB -0.765 18.253 19.000 0.030 0.000 0.820 28 A HN 0.324 nan 8.150 nan 0.000 0.451 29 L N -1.225 119.937 121.223 -0.101 0.000 2.017 29 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 29 L C 2.734 179.389 176.870 -0.358 0.000 1.073 29 L CA 2.016 56.662 54.840 -0.322 0.000 0.745 29 L CB -0.541 41.434 42.059 -0.140 0.000 0.894 29 L HN 0.637 nan 8.230 nan 0.000 0.432 30 E N 0.356 120.536 120.200 -0.034 0.000 2.072 30 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 30 E C 2.331 178.946 176.600 0.026 0.000 0.985 30 E CA 0.924 57.388 56.400 0.108 0.000 0.801 30 E CB 0.109 29.898 29.700 0.148 0.000 0.750 30 E HN 0.323 nan 8.360 nan 0.000 0.452 31 R N 0.138 120.620 120.500 -0.030 0.000 2.091 31 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 31 R C 2.565 178.827 176.300 -0.062 0.000 1.136 31 R CA 1.834 57.901 56.100 -0.055 0.000 0.959 31 R CB -0.429 29.834 30.300 -0.063 0.000 0.856 31 R HN 0.355 nan 8.270 nan 0.000 0.437 32 M N 0.251 119.787 119.600 -0.106 0.000 2.067 32 M HA -0.167 4.311 4.480 -0.002 0.000 0.260 32 M C 1.452 177.741 176.300 -0.019 0.000 1.069 32 M CA 1.855 57.139 55.300 -0.027 0.000 1.117 32 M CB -0.078 32.392 32.600 -0.216 0.000 1.334 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.725 120.703 119.950 0.047 0.000 2.202 33 F HA -0.171 4.355 4.527 -0.002 0.000 0.301 33 F C 2.082 177.882 175.800 -0.001 0.000 1.082 33 F CA 1.141 59.156 58.000 0.025 0.000 1.313 33 F CB -0.966 38.021 39.000 -0.022 0.000 1.024 33 F HN 0.193 nan 8.300 nan 0.000 0.495 34 L N -2.088 119.214 121.223 0.131 0.000 2.307 34 L HA -0.035 4.304 4.340 -0.002 0.000 0.211 34 L C 2.355 179.170 176.870 -0.092 0.000 1.099 34 L CA 0.711 55.567 54.840 0.028 0.000 0.816 34 L CB -0.518 41.533 42.059 -0.014 0.000 0.952 34 L HN 0.057 nan 8.230 nan 0.000 0.455 35 S N -0.667 114.893 115.700 -0.234 0.000 2.439 35 S HA 0.113 4.581 4.470 -0.002 0.000 0.224 35 S C 0.424 174.528 174.600 -0.827 0.000 1.029 35 S CA 0.375 58.217 58.200 -0.596 0.000 0.946 35 S CB 0.188 62.894 63.200 -0.823 0.000 0.797 35 S HN 0.229 nan 8.310 nan 0.000 0.504 36 F N 1.649 121.636 119.950 0.062 0.000 2.531 36 F HA 0.423 4.950 4.527 -0.001 0.000 0.333 36 F C -2.025 173.841 175.800 0.109 0.000 1.292 36 F CA -2.432 55.611 58.000 0.072 0.000 1.184 36 F CB 1.264 40.300 39.000 0.061 0.000 1.426 36 F HN 0.019 nan 8.300 nan 0.000 0.559 37 P HA -0.146 nan 4.420 nan 0.000 0.223 37 P C 1.811 179.228 177.300 0.194 0.000 1.151 37 P CA 1.387 64.599 63.100 0.186 0.000 0.787 37 P CB -0.087 31.678 31.700 0.108 0.000 0.788 38 T N -1.228 113.440 114.554 0.189 0.000 2.778 38 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 38 T C 1.763 176.599 174.700 0.226 0.000 1.050 38 T CA 2.561 64.759 62.100 0.164 0.000 1.137 38 T CB -1.892 67.068 68.868 0.154 0.000 0.860 38 T HN 0.269 nan 8.240 nan 0.000 0.468 39 T N -0.400 114.354 114.554 0.334 0.000 2.977 39 T HA 0.033 4.382 4.350 -0.002 0.000 0.271 39 T C 1.734 176.810 174.700 0.627 0.000 1.105 39 T CA 0.927 63.322 62.100 0.492 0.000 1.116 39 T CB -0.491 68.600 68.868 0.372 0.000 0.878 39 T HN 0.559 nan 8.240 nan 0.000 0.509 40 K N 1.388 122.057 120.400 0.448 0.000 2.432 40 K HA 0.016 4.335 4.320 -0.002 0.000 0.196 40 K C 2.338 179.039 176.600 0.167 0.000 1.038 40 K CA 1.177 57.652 56.287 0.313 0.000 0.986 40 K CB -0.283 32.275 32.500 0.096 0.000 0.782 40 K HN 0.631 nan 8.250 nan 0.000 0.485 41 T N -1.695 112.870 114.554 0.018 0.000 3.077 41 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 41 T C 1.258 175.730 174.700 -0.380 0.000 1.146 41 T CA 0.880 62.854 62.100 -0.211 0.000 1.091 41 T CB -0.239 68.429 68.868 -0.333 0.000 0.892 41 T HN 0.167 nan 8.240 nan 0.000 0.533 42 Y N -0.322 120.005 120.300 0.045 0.000 2.509 42 Y HA 0.444 4.993 4.550 -0.003 0.000 0.270 42 Y C 0.579 176.225 175.900 -0.423 0.000 1.103 42 Y CA -1.098 56.909 58.100 -0.156 0.000 1.278 42 Y CB 0.404 38.754 38.460 -0.184 0.000 1.087 42 Y HN 0.243 nan 8.280 nan 0.000 0.542 43 F N 0.074 120.024 119.950 -0.001 0.000 2.627 43 F HA 0.364 4.889 4.527 -0.002 0.000 0.329 43 F C -1.946 173.746 175.800 -0.181 0.000 1.378 43 F CA -2.228 55.582 58.000 -0.316 0.000 1.134 43 F CB 0.549 39.187 39.000 -0.603 0.000 1.229 43 F HN -0.081 nan 8.300 nan 0.000 0.537 44 P HA -0.170 nan 4.420 nan 0.000 0.216 44 P C 1.204 178.642 177.300 0.229 0.000 1.153 44 P CA 1.502 64.701 63.100 0.165 0.000 0.844 44 P CB -0.113 31.667 31.700 0.133 0.000 0.787 45 H N -2.316 116.828 119.070 0.124 0.000 2.607 45 H HA 0.231 4.786 4.556 -0.002 0.000 0.288 45 H C -0.319 175.234 175.328 0.375 0.000 1.058 45 H CA -0.462 55.698 56.048 0.187 0.000 1.178 45 H CB -1.240 28.622 29.762 0.168 0.000 1.340 45 H HN 0.045 nan 8.280 nan 0.000 0.591 46 F N 0.786 120.593 119.950 -0.238 0.000 2.556 46 F HA 0.271 4.798 4.527 -0.001 0.000 0.327 46 F C 0.311 176.032 175.800 -0.131 0.000 1.059 46 F CA -1.904 55.972 58.000 -0.207 0.000 0.953 46 F CB 1.554 40.413 39.000 -0.236 0.000 1.227 46 F HN -0.036 nan 8.300 nan 0.000 0.478 47 D N 2.006 122.432 120.400 0.042 0.000 2.325 47 D HA 0.300 4.939 4.640 -0.002 0.000 0.251 47 D C 0.123 176.422 176.300 -0.002 0.000 1.196 47 D CA 0.374 54.369 54.000 -0.009 0.000 0.866 47 D CB 0.555 41.323 40.800 -0.053 0.000 1.101 47 D HN 0.473 nan 8.370 nan 0.000 0.476 48 L N 2.542 123.733 121.223 -0.052 0.000 3.069 48 L HA 0.126 4.465 4.340 -0.002 0.000 0.271 48 L C 0.934 177.785 176.870 -0.032 0.000 1.201 48 L CA -0.399 54.365 54.840 -0.127 0.000 1.015 48 L CB 0.176 42.000 42.059 -0.391 0.000 1.371 48 L HN 0.278 nan 8.230 nan 0.000 0.574 49 S N -0.995 114.707 115.700 0.003 0.000 2.566 49 S HA -0.071 4.398 4.470 -0.002 0.000 0.280 49 S C 0.270 174.937 174.600 0.111 0.000 1.343 49 S CA -0.218 58.013 58.200 0.052 0.000 1.036 49 S CB 0.193 63.411 63.200 0.030 0.000 0.866 49 S HN 0.387 nan 8.310 nan 0.000 0.526 50 H N 1.340 120.418 119.070 0.014 0.000 3.107 50 H HA 0.267 4.822 4.556 -0.002 0.000 0.301 50 H C 1.554 176.895 175.328 0.021 0.000 0.981 50 H CA 0.849 56.912 56.048 0.026 0.000 1.443 50 H CB -0.467 29.307 29.762 0.020 0.000 1.479 50 H HN 1.235 nan 8.280 nan 0.000 0.564 51 G N 3.731 112.415 108.800 -0.193 0.000 2.137 51 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.237 51 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.237 51 G C 0.300 175.148 174.900 -0.087 0.000 1.002 51 G CA 0.413 45.367 45.100 -0.243 0.000 0.702 51 G HN 0.820 nan 8.290 nan 0.000 0.515 52 S N -0.112 115.575 115.700 -0.021 0.000 2.549 52 S HA 0.532 5.001 4.470 -0.002 0.000 0.286 52 S C 1.847 176.426 174.600 -0.035 0.000 1.314 52 S CA 0.718 58.901 58.200 -0.028 0.000 1.062 52 S CB 1.198 64.391 63.200 -0.012 0.000 0.865 52 S HN 1.768 nan 8.310 nan 0.000 0.498 53 A N 3.891 126.677 122.820 -0.056 0.000 2.172 53 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 53 A C 2.114 179.655 177.584 -0.071 0.000 1.154 53 A CA 1.281 53.289 52.037 -0.049 0.000 0.701 53 A CB -0.455 18.513 19.000 -0.053 0.000 0.789 53 A HN 0.959 nan 8.150 nan 0.000 0.465 54 Q N -0.826 118.879 119.800 -0.159 0.000 2.123 54 Q HA -0.036 4.303 4.340 -0.002 0.000 0.196 54 Q C 2.025 178.018 176.000 -0.012 0.000 0.958 54 Q CA 1.202 56.814 55.803 -0.317 0.000 0.841 54 Q CB -0.208 27.982 28.738 -0.914 0.000 0.915 54 Q HN 0.468 nan 8.270 nan 0.000 0.455 55 V N 1.966 121.967 119.914 0.145 0.000 2.324 55 V HA -0.307 3.812 4.120 -0.002 0.000 0.250 55 V C 1.987 178.218 176.094 0.229 0.000 1.060 55 V CA 1.907 64.386 62.300 0.299 0.000 1.042 55 V CB -0.520 31.455 31.823 0.254 0.000 0.650 55 V HN 0.323 nan 8.190 nan 0.000 0.450 56 K N 0.235 120.715 120.400 0.132 0.000 2.217 56 K HA -0.022 4.297 4.320 -0.002 0.000 0.202 56 K C 2.195 178.861 176.600 0.110 0.000 1.051 56 K CA 1.268 57.619 56.287 0.106 0.000 0.952 56 K CB -0.388 32.146 32.500 0.056 0.000 0.736 56 K HN 0.569 nan 8.250 nan 0.000 0.453 57 G N 0.240 109.111 108.800 0.118 0.000 2.453 57 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.215 57 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.215 57 G C 1.267 176.292 174.900 0.209 0.000 1.147 57 G CA 0.446 45.620 45.100 0.122 0.000 0.802 57 G HN 0.295 nan 8.290 nan 0.000 0.535 58 H N 0.679 119.881 119.070 0.221 0.000 2.428 58 H HA 0.072 4.627 4.556 -0.002 0.000 0.296 58 H C 2.651 178.107 175.328 0.214 0.000 1.062 58 H CA 1.491 57.714 56.048 0.291 0.000 1.350 58 H CB -0.354 29.707 29.762 0.498 0.000 1.403 58 H HN 0.214 nan 8.280 nan 0.000 0.533 59 G N 0.373 109.269 108.800 0.160 0.000 2.485 59 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.221 59 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.221 59 G C 1.700 176.625 174.900 0.041 0.000 1.115 59 G CA 0.831 45.974 45.100 0.070 0.000 0.751 59 G HN 0.387 nan 8.290 nan 0.000 0.567 60 K N 0.345 120.775 120.400 0.050 0.000 2.044 60 K HA 0.025 4.344 4.320 -0.002 0.000 0.204 60 K C 2.543 179.163 176.600 0.033 0.000 1.049 60 K CA 0.715 57.028 56.287 0.044 0.000 0.945 60 K CB -0.111 32.416 32.500 0.044 0.000 0.724 60 K HN 0.178 nan 8.250 nan 0.000 0.440 61 K N 0.373 120.782 120.400 0.015 0.000 2.127 61 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 61 K C 1.986 178.573 176.600 -0.022 0.000 1.047 61 K CA 1.600 57.890 56.287 0.005 0.000 0.927 61 K CB -0.228 32.280 32.500 0.013 0.000 0.716 61 K HN 0.003 nan 8.250 nan 0.000 0.450 62 V N 1.107 120.963 119.914 -0.097 0.000 2.323 62 V HA -0.169 3.950 4.120 -0.002 0.000 0.244 62 V C 2.304 178.437 176.094 0.065 0.000 1.041 62 V CA 1.953 64.224 62.300 -0.047 0.000 1.025 62 V CB -0.426 31.340 31.823 -0.096 0.000 0.656 62 V HN 0.383 nan 8.190 nan 0.000 0.451 63 A N -0.538 122.357 122.820 0.124 0.000 2.066 63 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 63 A C 1.827 179.578 177.584 0.278 0.000 1.157 63 A CA 1.545 53.750 52.037 0.281 0.000 0.670 63 A CB -0.409 18.769 19.000 0.295 0.000 0.804 63 A HN 0.541 nan 8.150 nan 0.000 0.453 64 D N 0.133 120.630 120.400 0.162 0.000 2.194 64 D HA 0.063 4.702 4.640 -0.002 0.000 0.204 64 D C 2.152 178.518 176.300 0.110 0.000 0.964 64 D CA 1.236 55.324 54.000 0.146 0.000 0.846 64 D CB -0.291 40.567 40.800 0.097 0.000 0.962 64 D HN 0.401 nan 8.370 nan 0.000 0.490 65 A N 0.543 123.408 122.820 0.075 0.000 1.930 65 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 65 A C 2.270 179.859 177.584 0.007 0.000 1.175 65 A CA 0.754 52.814 52.037 0.039 0.000 0.627 65 A CB -0.616 18.406 19.000 0.038 0.000 0.815 65 A HN 0.191 nan 8.150 nan 0.000 0.443 66 L N -1.030 120.188 121.223 -0.007 0.000 2.109 66 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 66 L C 2.770 179.511 176.870 -0.215 0.000 1.086 66 L CA 1.559 56.307 54.840 -0.154 0.000 0.760 66 L CB -0.852 41.019 42.059 -0.313 0.000 0.910 66 L HN 0.320 nan 8.230 nan 0.000 0.437 67 T N -0.394 114.172 114.554 0.019 0.000 2.622 67 T HA -0.216 4.133 4.350 -0.002 0.000 0.266 67 T C 1.729 176.485 174.700 0.093 0.000 1.047 67 T CA 1.841 64.027 62.100 0.143 0.000 1.159 67 T CB -0.361 68.720 68.868 0.355 0.000 0.863 67 T HN 0.248 nan 8.240 nan 0.000 0.422 68 N N 1.442 120.209 118.700 0.112 0.000 2.184 68 N HA -0.129 4.610 4.740 -0.002 0.000 0.190 68 N C 1.658 177.250 175.510 0.136 0.000 1.011 68 N CA 1.660 54.788 53.050 0.130 0.000 0.867 68 N CB -0.407 38.105 38.487 0.043 0.000 0.993 68 N HN 0.428 nan 8.380 nan 0.000 0.433 69 A N -0.769 122.091 122.820 0.068 0.000 2.021 69 A HA 0.094 4.413 4.320 -0.002 0.000 0.216 69 A C 2.331 180.020 177.584 0.174 0.000 1.163 69 A CA 0.765 52.866 52.037 0.107 0.000 0.676 69 A CB -0.260 18.774 19.000 0.057 0.000 0.818 69 A HN 0.153 nan 8.150 nan 0.000 0.453 70 V N -0.267 119.681 119.914 0.058 0.000 2.427 70 V HA -0.175 3.943 4.120 -0.002 0.000 0.248 70 V C 2.867 178.960 176.094 -0.002 0.000 1.051 70 V CA 1.809 64.052 62.300 -0.096 0.000 1.048 70 V CB -0.834 30.828 31.823 -0.270 0.000 0.666 70 V HN 0.565 nan 8.190 nan 0.000 0.456 71 A N -1.713 121.156 122.820 0.081 0.000 2.123 71 A HA -0.052 4.267 4.320 -0.002 0.000 0.214 71 A C 1.497 179.011 177.584 -0.115 0.000 1.152 71 A CA 0.690 52.727 52.037 0.001 0.000 0.728 71 A CB -0.350 18.661 19.000 0.018 0.000 0.814 71 A HN 0.707 nan 8.150 nan 0.000 0.464 72 H N -1.188 117.890 119.070 0.014 0.000 2.505 72 H HA 0.209 4.764 4.556 -0.002 0.000 0.260 72 H C 0.923 176.266 175.328 0.025 0.000 1.168 72 H CA -0.010 56.049 56.048 0.018 0.000 0.945 72 H CB 0.573 30.347 29.762 0.019 0.000 1.800 72 H HN 0.217 nan 8.280 nan 0.000 0.586 73 V N 0.692 120.677 119.914 0.117 0.000 2.970 73 V HA -0.141 3.978 4.120 -0.002 0.000 0.260 73 V C 1.034 177.171 176.094 0.073 0.000 1.100 73 V CA 1.638 64.000 62.300 0.103 0.000 1.122 73 V CB -0.011 31.838 31.823 0.044 0.000 0.721 73 V HN 0.461 nan 8.190 nan 0.000 0.483 74 D N -0.090 120.342 120.400 0.054 0.000 2.340 74 D HA 0.112 4.751 4.640 -0.002 0.000 0.217 74 D C 0.019 176.349 176.300 0.051 0.000 1.081 74 D CA 0.341 54.366 54.000 0.042 0.000 0.842 74 D CB 0.566 41.379 40.800 0.022 0.000 0.934 74 D HN 0.508 nan 8.370 nan 0.000 0.511 75 D N 0.227 120.673 120.400 0.077 0.000 2.826 75 D HA 0.113 4.752 4.640 -0.002 0.000 0.239 75 D C 0.882 177.223 176.300 0.069 0.000 1.329 75 D CA -0.154 53.885 54.000 0.064 0.000 0.854 75 D CB 0.332 41.171 40.800 0.065 0.000 1.494 75 D HN -0.252 nan 8.370 nan 0.000 0.540 76 M N 0.866 120.493 119.600 0.046 0.000 2.193 76 M HA 0.102 4.581 4.480 -0.002 0.000 0.265 76 M C -0.904 175.385 176.300 -0.018 0.000 1.071 76 M CA 0.950 56.261 55.300 0.019 0.000 1.140 76 M CB -0.838 31.767 32.600 0.009 0.000 1.369 76 M HN 0.200 nan 8.290 nan 0.000 0.423 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 0.849 178.137 177.300 -0.019 0.000 1.150 77 P CA 1.418 64.502 63.100 -0.027 0.000 0.837 77 P CB -0.117 31.570 31.700 -0.022 0.000 0.786 78 N N -0.550 118.144 118.700 -0.010 0.000 2.109 78 N HA -0.090 4.649 4.740 -0.002 0.000 0.188 78 N C 1.718 177.200 175.510 -0.047 0.000 1.034 78 N CA 1.297 54.340 53.050 -0.013 0.000 0.846 78 N CB -0.885 37.606 38.487 0.006 0.000 1.010 78 N HN -0.119 nan 8.380 nan 0.000 0.425 79 A N 0.099 122.871 122.820 -0.080 0.000 2.042 79 A HA -0.106 4.213 4.320 -0.002 0.000 0.222 79 A C 1.694 179.195 177.584 -0.139 0.000 1.167 79 A CA 1.297 53.208 52.037 -0.210 0.000 0.649 79 A CB -0.590 18.251 19.000 -0.266 0.000 0.809 79 A HN 0.418 nan 8.150 nan 0.000 0.457 80 L N -1.455 119.725 121.223 -0.071 0.000 2.906 80 L HA 0.152 4.491 4.340 -0.002 0.000 0.255 80 L C 2.072 178.935 176.870 -0.012 0.000 1.166 80 L CA 0.488 55.302 54.840 -0.042 0.000 0.977 80 L CB 0.260 42.287 42.059 -0.053 0.000 1.313 80 L HN 0.350 nan 8.230 nan 0.000 0.549 81 S N 0.850 116.544 115.700 -0.010 0.000 2.419 81 S HA -0.154 4.315 4.470 -0.002 0.000 0.235 81 S C 1.926 176.547 174.600 0.035 0.000 1.019 81 S CA 1.661 59.867 58.200 0.011 0.000 0.982 81 S CB 0.200 63.405 63.200 0.008 0.000 0.789 81 S HN 0.514 nan 8.310 nan 0.000 0.490 82 A N 0.137 122.979 122.820 0.036 0.000 2.115 82 A HA 0.422 4.740 4.320 -0.002 0.000 0.211 82 A C 1.996 179.628 177.584 0.079 0.000 1.169 82 A CA -0.003 52.066 52.037 0.053 0.000 0.787 82 A CB -0.301 18.723 19.000 0.039 0.000 0.858 82 A HN 0.519 nan 8.150 nan 0.000 0.474 83 L N -0.152 121.127 121.223 0.093 0.000 2.179 83 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 83 L C 2.402 179.429 176.870 0.261 0.000 1.096 83 L CA 1.383 56.331 54.840 0.180 0.000 0.779 83 L CB -0.168 41.982 42.059 0.153 0.000 0.922 83 L HN 0.372 nan 8.230 nan 0.000 0.443 84 S N -0.324 115.454 115.700 0.129 0.000 2.402 84 S HA -0.151 4.318 4.470 -0.002 0.000 0.229 84 S C 1.324 175.965 174.600 0.069 0.000 1.021 84 S CA 1.123 59.381 58.200 0.098 0.000 0.974 84 S CB -0.157 63.056 63.200 0.022 0.000 0.800 84 S HN 0.451 nan 8.310 nan 0.000 0.484 85 D N 1.091 121.531 120.400 0.066 0.000 2.194 85 D HA 0.049 4.688 4.640 -0.002 0.000 0.204 85 D C 1.783 178.117 176.300 0.056 0.000 0.964 85 D CA 0.345 54.388 54.000 0.072 0.000 0.846 85 D CB -0.308 40.599 40.800 0.179 0.000 0.962 85 D HN 0.217 nan 8.370 nan 0.000 0.490 86 L N 0.006 121.259 121.223 0.051 0.000 2.156 86 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 86 L C 1.835 178.625 176.870 -0.134 0.000 1.095 86 L CA 1.750 56.573 54.840 -0.030 0.000 0.770 86 L CB -0.327 41.705 42.059 -0.045 0.000 0.914 86 L HN -0.007 nan 8.230 nan 0.000 0.439 87 H N -0.910 118.172 119.070 0.019 0.000 2.326 87 H HA 0.028 4.583 4.556 -0.002 0.000 0.301 87 H C 2.204 177.436 175.328 -0.160 0.000 1.081 87 H CA 1.676 57.765 56.048 0.069 0.000 1.334 87 H CB -0.222 29.699 29.762 0.264 0.000 1.385 87 H HN 0.456 nan 8.280 nan 0.000 0.504 88 A N 0.312 123.036 122.820 -0.161 0.000 1.877 88 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 88 A C 1.479 178.700 177.584 -0.606 0.000 1.186 88 A CA 1.856 53.543 52.037 -0.583 0.000 0.620 88 A CB -0.291 18.342 19.000 -0.613 0.000 0.822 88 A HN 0.494 nan 8.150 nan 0.000 0.443 89 H N -2.426 116.575 119.070 -0.114 0.000 2.648 89 H HA 0.230 4.785 4.556 -0.002 0.000 0.265 89 H C 1.602 176.871 175.328 -0.099 0.000 0.961 89 H CA 1.308 57.297 56.048 -0.098 0.000 1.185 89 H CB 0.624 30.353 29.762 -0.056 0.000 1.449 89 H HN 0.614 nan 8.280 nan 0.000 0.523 90 K N 0.090 120.473 120.400 -0.029 0.000 2.494 90 K HA 0.201 4.520 4.320 -0.002 0.000 0.201 90 K C 1.721 178.262 176.600 -0.099 0.000 1.338 90 K CA 0.079 56.333 56.287 -0.054 0.000 0.935 90 K CB 0.255 32.724 32.500 -0.051 0.000 1.514 90 K HN -0.059 nan 8.250 nan 0.000 0.490 91 L N 0.772 121.903 121.223 -0.154 0.000 2.007 91 L HA 0.086 4.425 4.340 -0.002 0.000 0.205 91 L C 0.458 177.291 176.870 -0.061 0.000 1.073 91 L CA 1.173 55.927 54.840 -0.143 0.000 0.744 91 L CB -0.236 41.663 42.059 -0.266 0.000 0.898 91 L HN 0.262 nan 8.230 nan 0.000 0.435 92 R N -0.909 119.546 120.500 -0.074 0.000 3.407 92 R HA -0.113 4.226 4.340 -0.002 0.000 0.277 92 R C -0.741 175.620 176.300 0.102 0.000 1.119 92 R CA -0.265 55.748 56.100 -0.145 0.000 0.750 92 R CB -1.900 28.306 30.300 -0.157 0.000 1.258 92 R HN 0.066 nan 8.270 nan 0.000 0.432 93 V N 1.610 121.635 119.914 0.185 0.000 2.446 93 V HA -0.032 4.087 4.120 -0.002 0.000 0.276 93 V C 0.962 177.213 176.094 0.261 0.000 1.030 93 V CA 0.251 62.580 62.300 0.048 0.000 1.033 93 V CB 1.015 32.760 31.823 -0.131 0.000 0.993 93 V HN 0.227 nan 8.190 nan 0.000 0.477 94 D N 7.027 127.574 120.400 0.246 0.000 2.583 94 D HA -0.006 4.633 4.640 -0.002 0.000 0.232 94 D C -1.388 175.042 176.300 0.217 0.000 1.128 94 D CA -0.613 53.539 54.000 0.253 0.000 0.859 94 D CB 1.111 42.047 40.800 0.227 0.000 1.169 94 D HN 0.328 nan 8.370 nan 0.000 0.481 95 P HA -0.212 nan 4.420 nan 0.000 0.217 95 P C 1.302 178.693 177.300 0.152 0.000 1.148 95 P CA 1.068 64.230 63.100 0.104 0.000 0.834 95 P CB -0.016 31.623 31.700 -0.103 0.000 0.783 96 V N -3.284 116.675 119.914 0.075 0.000 2.759 96 V HA -0.143 3.976 4.120 -0.002 0.000 0.256 96 V C 1.821 177.905 176.094 -0.017 0.000 1.080 96 V CA 1.710 64.021 62.300 0.019 0.000 1.101 96 V CB -1.341 30.483 31.823 0.002 0.000 0.698 96 V HN 0.075 nan 8.190 nan 0.000 0.477 97 N N 0.583 119.266 118.700 -0.027 0.000 2.309 97 N HA -0.064 4.675 4.740 -0.002 0.000 0.182 97 N C 1.601 176.969 175.510 -0.237 0.000 1.018 97 N CA 1.777 54.730 53.050 -0.161 0.000 0.876 97 N CB -0.412 37.903 38.487 -0.286 0.000 0.972 97 N HN 0.601 nan 8.380 nan 0.000 0.434 98 F N 1.993 121.867 119.950 -0.126 0.000 2.161 98 F HA -0.133 4.393 4.527 -0.002 0.000 0.300 98 F C 2.485 178.217 175.800 -0.114 0.000 1.089 98 F CA 1.088 59.010 58.000 -0.129 0.000 1.282 98 F CB -0.168 38.733 39.000 -0.165 0.000 1.010 98 F HN 0.034 nan 8.300 nan 0.000 0.485 99 K N 0.907 121.331 120.400 0.039 0.000 2.097 99 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 99 K C 1.884 178.429 176.600 -0.091 0.000 1.050 99 K CA 1.281 57.553 56.287 -0.025 0.000 0.938 99 K CB -0.260 32.207 32.500 -0.055 0.000 0.718 99 K HN 0.320 nan 8.250 nan 0.000 0.442 100 L N 0.773 121.879 121.223 -0.196 0.000 2.044 100 L HA -0.135 4.203 4.340 -0.002 0.000 0.205 100 L C 2.582 179.395 176.870 -0.095 0.000 1.075 100 L CA 0.377 55.006 54.840 -0.351 0.000 0.747 100 L CB -0.535 41.196 42.059 -0.546 0.000 0.903 100 L HN 0.180 nan 8.230 nan 0.000 0.435 101 L N -0.138 121.037 121.223 -0.080 0.000 2.012 101 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 101 L C 2.646 179.531 176.870 0.025 0.000 1.073 101 L CA 1.845 56.664 54.840 -0.036 0.000 0.748 101 L CB -0.530 41.474 42.059 -0.092 0.000 0.891 101 L HN 0.122 nan 8.230 nan 0.000 0.431 102 S N -1.351 114.373 115.700 0.040 0.000 2.387 102 S HA -0.286 4.183 4.470 -0.002 0.000 0.230 102 S C 1.989 176.668 174.600 0.131 0.000 1.035 102 S CA 1.482 59.730 58.200 0.080 0.000 1.014 102 S CB -0.772 62.471 63.200 0.072 0.000 0.836 102 S HN 0.699 nan 8.310 nan 0.000 0.466 103 H N -0.035 119.062 119.070 0.045 0.000 2.428 103 H HA -0.023 4.533 4.556 -0.001 0.000 0.296 103 H C 1.898 177.280 175.328 0.091 0.000 1.062 103 H CA 1.407 57.505 56.048 0.083 0.000 1.350 103 H CB -0.205 29.608 29.762 0.085 0.000 1.403 103 H HN 0.408 nan 8.280 nan 0.000 0.533 104 C N 0.542 119.848 119.300 0.011 0.000 2.466 104 C HA -0.078 4.381 4.460 -0.002 0.000 0.278 104 C C 2.882 177.833 174.990 -0.065 0.000 1.288 104 C CA 0.210 59.192 59.018 -0.060 0.000 1.722 104 C CB -1.040 26.722 27.740 0.037 0.000 2.017 104 C HN 0.468 nan 8.230 nan 0.000 0.488 105 L N 0.422 121.650 121.223 0.008 0.000 1.990 105 L HA -0.134 4.205 4.340 -0.002 0.000 0.213 105 L C 2.275 179.160 176.870 0.025 0.000 1.072 105 L CA 1.840 56.718 54.840 0.063 0.000 0.755 105 L CB -0.896 41.238 42.059 0.125 0.000 0.889 105 L HN 0.163 nan 8.230 nan 0.000 0.432 106 L N -1.539 119.690 121.223 0.010 0.000 2.141 106 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 106 L C 2.394 179.091 176.870 -0.288 0.000 1.094 106 L CA 1.231 56.053 54.840 -0.030 0.000 0.763 106 L CB -0.715 41.403 42.059 0.098 0.000 0.908 106 L HN 0.075 nan 8.230 nan 0.000 0.437 107 V N -1.446 118.277 119.914 -0.318 0.000 2.453 107 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 107 V C 2.382 178.276 176.094 -0.334 0.000 1.048 107 V CA 1.832 63.910 62.300 -0.370 0.000 1.049 107 V CB -0.694 30.902 31.823 -0.379 0.000 0.672 107 V HN 0.442 nan 8.190 nan 0.000 0.457 108 T N 0.891 115.303 114.554 -0.238 0.000 2.643 108 T HA -0.154 4.195 4.350 -0.002 0.000 0.264 108 T C 1.902 176.433 174.700 -0.282 0.000 1.045 108 T CA 1.770 63.751 62.100 -0.199 0.000 1.155 108 T CB -0.350 68.462 68.868 -0.093 0.000 0.863 108 T HN 0.301 nan 8.240 nan 0.000 0.420 109 L N 0.968 122.018 121.223 -0.288 0.000 2.042 109 L HA -0.147 4.191 4.340 -0.002 0.000 0.210 109 L C 3.092 179.631 176.870 -0.552 0.000 1.076 109 L CA 1.390 56.041 54.840 -0.315 0.000 0.749 109 L CB -0.868 41.126 42.059 -0.108 0.000 0.893 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N 0.138 122.372 122.820 -0.976 0.000 1.940 110 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 110 A C 2.430 179.672 177.584 -0.570 0.000 1.176 110 A CA 1.892 53.174 52.037 -1.257 0.000 0.631 110 A CB -0.610 17.665 19.000 -1.208 0.000 0.814 110 A HN 0.438 nan 8.150 nan 0.000 0.446 111 A N -2.308 120.226 122.820 -0.477 0.000 2.169 111 A HA 0.121 4.439 4.320 -0.002 0.000 0.212 111 A C 1.571 178.883 177.584 -0.454 0.000 1.153 111 A CA 1.280 53.066 52.037 -0.418 0.000 0.756 111 A CB -0.444 18.283 19.000 -0.454 0.000 0.813 111 A HN 0.671 nan 8.150 nan 0.000 0.471 112 H N -1.735 117.099 119.070 -0.392 0.000 2.893 112 H HA 0.432 4.987 4.556 -0.002 0.000 0.270 112 H C -0.384 174.809 175.328 -0.225 0.000 1.095 112 H CA 0.052 55.883 56.048 -0.360 0.000 1.186 112 H CB 0.617 29.985 29.762 -0.657 0.000 1.562 112 H HN 0.244 nan 8.280 nan 0.000 0.536 113 L N 2.104 123.281 121.223 -0.076 0.000 2.529 113 L HA 0.254 4.593 4.340 -0.002 0.000 0.246 113 L C -1.856 175.031 176.870 0.028 0.000 1.394 113 L CA -1.307 53.535 54.840 0.003 0.000 0.906 113 L CB 1.515 43.605 42.059 0.053 0.000 1.170 113 L HN 0.048 nan 8.230 nan 0.000 0.501 114 P HA -0.209 nan 4.420 nan 0.000 0.214 114 P C 1.467 178.804 177.300 0.061 0.000 1.163 114 P CA 1.615 64.727 63.100 0.020 0.000 0.883 114 P CB 0.498 32.194 31.700 -0.007 0.000 0.788 115 A N 0.565 123.415 122.820 0.049 0.000 1.969 115 A HA -0.157 4.161 4.320 -0.002 0.000 0.218 115 A C 2.085 179.713 177.584 0.074 0.000 1.169 115 A CA 1.463 53.533 52.037 0.054 0.000 0.635 115 A CB -0.799 18.224 19.000 0.038 0.000 0.810 115 A HN 0.254 nan 8.150 nan 0.000 0.445 116 E N -1.486 118.774 120.200 0.099 0.000 2.276 116 E HA 0.021 4.370 4.350 -0.002 0.000 0.193 116 E C 0.036 176.730 176.600 0.156 0.000 0.983 116 E CA -0.120 56.344 56.400 0.107 0.000 0.861 116 E CB -0.284 29.479 29.700 0.105 0.000 0.817 116 E HN 0.501 nan 8.360 nan 0.000 0.485 117 F N 3.565 123.526 119.950 0.020 0.000 2.651 117 F HA 0.078 4.603 4.527 -0.002 0.000 0.367 117 F C 0.424 176.249 175.800 0.041 0.000 1.225 117 F CA 0.188 58.200 58.000 0.020 0.000 1.310 117 F CB -0.405 38.579 39.000 -0.027 0.000 1.724 117 F HN -0.285 nan 8.300 nan 0.000 0.662 118 T N 3.474 117.972 114.554 -0.093 0.000 2.849 118 T HA 0.135 4.484 4.350 -0.002 0.000 0.284 118 T C -1.190 173.408 174.700 -0.170 0.000 1.004 118 T CA -1.402 60.647 62.100 -0.084 0.000 1.021 118 T CB 1.476 70.326 68.868 -0.031 0.000 1.013 118 T HN 0.149 nan 8.240 nan 0.000 0.527 119 P HA -0.121 nan 4.420 nan 0.000 0.216 119 P C 1.103 178.332 177.300 -0.118 0.000 1.154 119 P CA 1.342 64.389 63.100 -0.088 0.000 0.865 119 P CB 0.040 31.704 31.700 -0.060 0.000 0.789 120 A N -0.946 121.822 122.820 -0.086 0.000 1.873 120 A HA -0.135 4.183 4.320 -0.002 0.000 0.215 120 A C 2.335 179.882 177.584 -0.062 0.000 1.186 120 A CA 1.802 53.799 52.037 -0.066 0.000 0.616 120 A CB -1.567 17.409 19.000 -0.041 0.000 0.823 120 A HN 0.037 nan 8.150 nan 0.000 0.442 121 V N -0.491 119.377 119.914 -0.077 0.000 2.548 121 V HA -0.233 3.886 4.120 -0.002 0.000 0.249 121 V C 2.354 178.396 176.094 -0.086 0.000 1.055 121 V CA 2.045 64.314 62.300 -0.051 0.000 1.065 121 V CB -1.039 30.770 31.823 -0.023 0.000 0.681 121 V HN 0.834 nan 8.190 nan 0.000 0.462 122 H N 0.391 119.180 119.070 -0.468 0.000 2.319 122 H HA -0.207 4.348 4.556 -0.002 0.000 0.299 122 H C 2.256 177.494 175.328 -0.150 0.000 1.092 122 H CA 1.497 57.228 56.048 -0.528 0.000 1.302 122 H CB 0.140 29.451 29.762 -0.753 0.000 1.373 122 H HN 0.428 nan 8.280 nan 0.000 0.497 123 A N -0.097 122.685 122.820 -0.063 0.000 1.898 123 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 123 A C 2.571 180.171 177.584 0.027 0.000 1.181 123 A CA 1.675 53.673 52.037 -0.065 0.000 0.620 123 A CB -0.590 18.352 19.000 -0.097 0.000 0.819 123 A HN 0.468 nan 8.150 nan 0.000 0.442 124 S N -0.266 115.458 115.700 0.040 0.000 2.371 124 S HA -0.005 4.464 4.470 -0.002 0.000 0.224 124 S C 1.826 176.516 174.600 0.151 0.000 1.029 124 S CA 1.099 59.342 58.200 0.071 0.000 0.978 124 S CB -0.388 62.837 63.200 0.041 0.000 0.833 124 S HN 0.495 nan 8.310 nan 0.000 0.466 125 L N 1.184 122.517 121.223 0.184 0.000 2.046 125 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 125 L C 2.390 179.438 176.870 0.297 0.000 1.077 125 L CA 1.464 56.483 54.840 0.299 0.000 0.747 125 L CB -0.495 41.762 42.059 0.329 0.000 0.896 125 L HN 0.259 nan 8.230 nan 0.000 0.432 126 D N 0.040 120.588 120.400 0.246 0.000 2.117 126 D HA -0.169 4.469 4.640 -0.002 0.000 0.198 126 D C 2.167 178.539 176.300 0.121 0.000 0.982 126 D CA 1.207 55.323 54.000 0.193 0.000 0.828 126 D CB 0.153 41.072 40.800 0.199 0.000 0.967 126 D HN 0.081 nan 8.370 nan 0.000 0.464 127 K N -0.727 119.736 120.400 0.106 0.000 2.063 127 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 127 K C 2.090 178.749 176.600 0.099 0.000 1.048 127 K CA 1.014 57.346 56.287 0.076 0.000 0.928 127 K CB -0.351 32.191 32.500 0.071 0.000 0.713 127 K HN 0.215 nan 8.250 nan 0.000 0.442 128 F N 1.691 121.643 119.950 0.003 0.000 2.146 128 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 128 F C 1.707 177.488 175.800 -0.032 0.000 1.096 128 F CA 1.194 59.182 58.000 -0.020 0.000 1.275 128 F CB -0.185 38.804 39.000 -0.018 0.000 1.008 128 F HN -0.127 nan 8.300 nan 0.000 0.480 129 L N -0.069 121.033 121.223 -0.202 0.000 2.093 129 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 129 L C 2.787 179.541 176.870 -0.193 0.000 1.085 129 L CA 0.964 55.641 54.840 -0.272 0.000 0.755 129 L CB -1.248 40.788 42.059 -0.038 0.000 0.904 129 L HN 0.228 nan 8.230 nan 0.000 0.435 130 A N -0.403 122.355 122.820 -0.102 0.000 1.933 130 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 130 A C 2.519 180.005 177.584 -0.163 0.000 1.175 130 A CA 2.108 54.081 52.037 -0.106 0.000 0.628 130 A CB -0.516 18.450 19.000 -0.056 0.000 0.814 130 A HN 0.373 nan 8.150 nan 0.000 0.444 131 S N -0.558 115.033 115.700 -0.181 0.000 2.368 131 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 131 S C 1.866 176.304 174.600 -0.269 0.000 1.029 131 S CA 1.303 59.390 58.200 -0.188 0.000 0.988 131 S CB -0.365 62.758 63.200 -0.128 0.000 0.838 131 S HN 0.345 nan 8.310 nan 0.000 0.462 132 V N 1.864 121.534 119.914 -0.407 0.000 2.358 132 V HA -0.142 3.976 4.120 -0.002 0.000 0.246 132 V C 2.371 178.270 176.094 -0.325 0.000 1.047 132 V CA 1.788 63.862 62.300 -0.376 0.000 1.035 132 V CB -0.889 30.636 31.823 -0.497 0.000 0.658 132 V HN 0.427 nan 8.190 nan 0.000 0.452 133 S N -0.163 115.345 115.700 -0.321 0.000 2.368 133 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 133 S C 2.072 176.346 174.600 -0.544 0.000 1.030 133 S CA 1.965 59.889 58.200 -0.460 0.000 0.999 133 S CB -0.475 62.576 63.200 -0.249 0.000 0.844 133 S HN 0.687 nan 8.310 nan 0.000 0.459 134 T N 2.012 116.353 114.554 -0.354 0.000 2.746 134 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 134 T C 1.920 176.443 174.700 -0.294 0.000 1.039 134 T CA 1.175 63.094 62.100 -0.303 0.000 1.142 134 T CB -0.388 68.358 68.868 -0.203 0.000 0.866 134 T HN 0.193 nan 8.240 nan 0.000 0.444 135 V N 1.295 121.053 119.914 -0.260 0.000 2.453 135 V HA -0.024 4.095 4.120 -0.002 0.000 0.247 135 V C 2.373 178.327 176.094 -0.234 0.000 1.048 135 V CA 1.285 63.464 62.300 -0.202 0.000 1.049 135 V CB -0.527 31.200 31.823 -0.161 0.000 0.672 135 V HN 0.449 nan 8.190 nan 0.000 0.457 136 L N 0.480 121.494 121.223 -0.348 0.000 2.291 136 L HA -0.059 4.280 4.340 -0.002 0.000 0.214 136 L C 2.275 178.924 176.870 -0.369 0.000 1.120 136 L CA 1.718 56.348 54.840 -0.349 0.000 0.799 136 L CB -0.632 41.110 42.059 -0.528 0.000 0.925 136 L HN 0.557 nan 8.230 nan 0.000 0.446 137 T N -5.992 108.204 114.554 -0.596 0.000 3.105 137 T HA 0.083 4.432 4.350 -0.002 0.000 0.253 137 T C 1.744 176.199 174.700 -0.410 0.000 1.047 137 T CA 0.255 61.894 62.100 -0.768 0.000 0.944 137 T CB 0.564 68.798 68.868 -1.057 0.000 1.016 137 T HN -0.010 nan 8.240 nan 0.000 0.544 138 S N 2.267 117.840 115.700 -0.212 0.000 2.393 138 S HA -0.168 4.301 4.470 -0.002 0.000 0.234 138 S C 1.467 176.051 174.600 -0.026 0.000 1.064 138 S CA 1.604 59.742 58.200 -0.104 0.000 1.088 138 S CB -0.206 62.947 63.200 -0.078 0.000 0.939 138 S HN 0.672 nan 8.310 nan 0.000 0.448 139 K N -0.875 119.543 120.400 0.030 0.000 2.514 139 K HA 0.200 4.519 4.320 -0.002 0.000 0.207 139 K C 0.457 177.117 176.600 0.099 0.000 1.035 139 K CA -0.175 56.139 56.287 0.045 0.000 1.113 139 K CB 0.278 32.773 32.500 -0.008 0.000 0.846 139 K HN 0.279 nan 8.250 nan 0.000 0.491 140 Y N 1.798 122.040 120.300 -0.096 0.000 2.314 140 Y HA -0.064 4.485 4.550 -0.002 0.000 0.293 140 Y C 1.009 176.890 175.900 -0.032 0.000 1.129 140 Y CA 0.660 58.713 58.100 -0.078 0.000 1.201 140 Y CB 0.213 38.639 38.460 -0.056 0.000 0.999 140 Y HN 0.111 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.586 120.500 0.144 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.152 56.100 0.086 0.000 0.921 141 R CB 0.000 30.349 30.300 0.081 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535