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 1rq3_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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 3.134 124.373 121.223 0.026 0.000 2.367 2 L HA 0.526 4.865 4.340 -0.002 0.000 0.275 2 L C 0.921 177.804 176.870 0.021 0.000 1.129 2 L CA 0.206 55.067 54.840 0.036 0.000 0.839 2 L CB 1.496 43.591 42.059 0.061 0.000 1.133 2 L HN 0.967 nan 8.230 nan 0.000 0.453 3 S N 2.728 118.437 115.700 0.015 0.000 2.693 3 S HA 0.398 4.867 4.470 -0.002 0.000 0.276 3 S C -1.930 172.673 174.600 0.005 0.000 1.192 3 S CA -1.290 56.915 58.200 0.007 0.000 0.994 3 S CB 1.507 64.710 63.200 0.003 0.000 1.012 3 S HN 0.365 nan 8.310 nan 0.000 0.550 4 P HA -0.068 nan 4.420 nan 0.000 0.216 4 P C 1.544 178.842 177.300 -0.004 0.000 1.153 4 P CA 2.065 65.164 63.100 -0.001 0.000 0.858 4 P CB -0.256 31.443 31.700 -0.001 0.000 0.789 5 A N -0.351 122.467 122.820 -0.004 0.000 1.930 5 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 5 A C 2.020 179.600 177.584 -0.007 0.000 1.175 5 A CA 1.895 53.929 52.037 -0.006 0.000 0.627 5 A CB -1.333 17.663 19.000 -0.006 0.000 0.815 5 A HN 0.093 nan 8.150 nan 0.000 0.443 6 D N 0.023 120.422 120.400 -0.002 0.000 2.104 6 D HA -0.143 4.496 4.640 -0.002 0.000 0.194 6 D C 1.903 178.193 176.300 -0.017 0.000 0.994 6 D CA 1.470 55.471 54.000 0.001 0.000 0.830 6 D CB -0.269 40.543 40.800 0.020 0.000 0.959 6 D HN 0.495 nan 8.370 nan 0.000 0.452 7 K N 0.026 120.415 120.400 -0.018 0.000 2.097 7 K HA -0.077 4.241 4.320 -0.002 0.000 0.206 7 K C 2.197 178.768 176.600 -0.049 0.000 1.049 7 K CA 1.172 57.435 56.287 -0.040 0.000 0.933 7 K CB -0.170 32.317 32.500 -0.021 0.000 0.717 7 K HN 0.043 nan 8.250 nan 0.000 0.442 8 T N 1.084 115.621 114.554 -0.028 0.000 2.746 8 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 8 T C 1.496 176.185 174.700 -0.019 0.000 1.039 8 T CA 1.476 63.563 62.100 -0.021 0.000 1.142 8 T CB -0.310 68.551 68.868 -0.012 0.000 0.866 8 T HN 0.342 nan 8.240 nan 0.000 0.444 9 N N 0.273 118.962 118.700 -0.019 0.000 2.142 9 N HA -0.067 4.672 4.740 -0.002 0.000 0.186 9 N C 1.846 177.349 175.510 -0.012 0.000 1.023 9 N CA 0.766 53.810 53.050 -0.009 0.000 0.852 9 N CB -0.114 38.368 38.487 -0.007 0.000 0.998 9 N HN 0.109 nan 8.380 nan 0.000 0.424 10 V N 1.774 121.650 119.914 -0.063 0.000 2.358 10 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 10 V C 2.062 178.108 176.094 -0.080 0.000 1.047 10 V CA 1.533 63.749 62.300 -0.141 0.000 1.035 10 V CB -0.330 31.244 31.823 -0.414 0.000 0.658 10 V HN 0.262 nan 8.190 nan 0.000 0.452 11 K N 0.207 120.563 120.400 -0.074 0.000 2.097 11 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 11 K C 2.283 178.911 176.600 0.046 0.000 1.049 11 K CA 1.503 57.783 56.287 -0.012 0.000 0.933 11 K CB -0.389 32.096 32.500 -0.025 0.000 0.717 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.658 124.497 122.820 0.031 0.000 1.855 12 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 12 A C 2.418 180.042 177.584 0.066 0.000 1.191 12 A CA 1.831 53.892 52.037 0.040 0.000 0.613 12 A CB -0.687 18.328 19.000 0.026 0.000 0.829 12 A HN 0.323 nan 8.150 nan 0.000 0.442 13 A N -1.683 121.190 122.820 0.089 0.000 1.877 13 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 13 A C 2.164 179.836 177.584 0.146 0.000 1.186 13 A CA 1.317 53.429 52.037 0.125 0.000 0.620 13 A CB -0.901 18.197 19.000 0.164 0.000 0.822 13 A HN 0.811 nan 8.150 nan 0.000 0.443 14 W N 0.652 121.947 121.300 -0.008 0.000 2.388 14 W HA -0.120 4.539 4.660 -0.001 0.000 0.294 14 W C 2.177 178.698 176.519 0.002 0.000 1.212 14 W CA 1.306 58.650 57.345 -0.001 0.000 1.271 14 W CB -0.359 29.069 29.460 -0.053 0.000 1.126 14 W HN 0.427 nan 8.180 nan 0.000 0.535 15 G N 0.788 109.655 108.800 0.112 0.000 2.469 15 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.220 15 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.220 15 G C 1.582 176.461 174.900 -0.035 0.000 1.136 15 G CA 0.810 45.928 45.100 0.029 0.000 0.759 15 G HN 0.051 nan 8.290 nan 0.000 0.562 16 K N 0.195 120.582 120.400 -0.023 0.000 2.228 16 K HA 0.113 4.432 4.320 -0.002 0.000 0.202 16 K C 2.599 179.167 176.600 -0.052 0.000 1.051 16 K CA 0.268 56.544 56.287 -0.018 0.000 0.960 16 K CB -0.464 32.052 32.500 0.026 0.000 0.743 16 K HN 0.289 nan 8.250 nan 0.000 0.458 17 V N 0.759 120.574 119.914 -0.165 0.000 2.343 17 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 17 V C 1.844 177.740 176.094 -0.330 0.000 1.051 17 V CA 1.796 63.935 62.300 -0.267 0.000 1.036 17 V CB -1.139 30.250 31.823 -0.724 0.000 0.654 17 V HN 0.574 nan 8.190 nan 0.000 0.451 18 G N 0.249 108.848 108.800 -0.334 0.000 2.672 18 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.324 18 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.324 18 G C 0.846 175.556 174.900 -0.316 0.000 1.286 18 G CA 0.729 45.669 45.100 -0.267 0.000 1.004 18 G HN 1.400 nan 8.290 nan 0.000 0.548 19 A N -0.291 122.315 122.820 -0.356 0.000 2.426 19 A HA 0.462 4.780 4.320 -0.002 0.000 0.247 19 A C 1.180 178.438 177.584 -0.544 0.000 1.389 19 A CA 1.271 53.087 52.037 -0.369 0.000 1.129 19 A CB -0.494 18.310 19.000 -0.326 0.000 0.928 19 A HN 0.657 nan 8.150 nan 0.000 0.557 20 H N -1.651 117.131 119.070 -0.480 0.000 3.170 20 H HA 0.313 4.867 4.556 -0.002 0.000 0.264 20 H C 2.138 176.924 175.328 -0.903 0.000 1.113 20 H CA 0.443 56.011 56.048 -0.801 0.000 1.194 20 H CB 0.095 29.074 29.762 -1.305 0.000 1.553 20 H HN 0.526 nan 8.280 nan 0.000 0.538 21 A N 0.959 123.492 122.820 -0.478 0.000 1.869 21 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 21 A C 2.675 180.172 177.584 -0.144 0.000 1.203 21 A CA 2.240 54.097 52.037 -0.301 0.000 0.638 21 A CB -1.260 17.686 19.000 -0.090 0.000 0.831 21 A HN 0.444 nan 8.150 nan 0.000 0.450 22 G N -0.911 107.824 108.800 -0.108 0.000 2.491 22 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.218 22 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.218 22 G C 1.500 176.372 174.900 -0.046 0.000 1.180 22 G CA 1.254 46.327 45.100 -0.045 0.000 0.774 22 G HN 0.702 nan 8.290 nan 0.000 0.562 23 E N -0.641 119.500 120.200 -0.099 0.000 2.070 23 E HA -0.211 4.138 4.350 -0.002 0.000 0.197 23 E C 2.278 178.917 176.600 0.065 0.000 1.004 23 E CA 1.194 57.563 56.400 -0.050 0.000 0.805 23 E CB -0.218 29.417 29.700 -0.109 0.000 0.744 23 E HN 0.508 nan 8.360 nan 0.000 0.451 24 Y N -0.051 120.160 120.300 -0.148 0.000 2.224 24 Y HA -0.039 4.510 4.550 -0.002 0.000 0.289 24 Y C 2.511 178.378 175.900 -0.056 0.000 1.146 24 Y CA 1.011 59.019 58.100 -0.154 0.000 1.182 24 Y CB -1.336 36.996 38.460 -0.214 0.000 0.983 24 Y HN 0.167 nan 8.280 nan 0.000 0.524 25 G N -0.261 108.615 108.800 0.125 0.000 2.440 25 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 25 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 25 G C 1.976 176.885 174.900 0.015 0.000 1.154 25 G CA 1.321 46.465 45.100 0.074 0.000 0.767 25 G HN 0.458 nan 8.290 nan 0.000 0.552 26 A N 0.615 123.445 122.820 0.016 0.000 1.898 26 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 26 A C 2.158 179.738 177.584 -0.006 0.000 1.181 26 A CA 2.003 54.040 52.037 -0.000 0.000 0.620 26 A CB -0.464 18.533 19.000 -0.004 0.000 0.819 26 A HN 0.494 nan 8.150 nan 0.000 0.442 27 E N -0.024 120.188 120.200 0.020 0.000 2.077 27 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 27 E C 2.123 178.713 176.600 -0.017 0.000 0.989 27 E CA 1.080 57.492 56.400 0.019 0.000 0.800 27 E CB -0.281 29.456 29.700 0.062 0.000 0.746 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.120 123.929 122.820 -0.019 0.000 1.908 28 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 28 A C 2.215 179.720 177.584 -0.131 0.000 1.181 28 A CA 1.380 53.386 52.037 -0.052 0.000 0.627 28 A CB -0.720 18.270 19.000 -0.018 0.000 0.818 28 A HN 0.325 nan 8.150 nan 0.000 0.445 29 L N -1.028 120.084 121.223 -0.184 0.000 2.017 29 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 29 L C 2.688 179.283 176.870 -0.458 0.000 1.073 29 L CA 1.904 56.485 54.840 -0.432 0.000 0.745 29 L CB -0.566 41.294 42.059 -0.331 0.000 0.894 29 L HN 0.588 nan 8.230 nan 0.000 0.432 30 E N 0.407 120.535 120.200 -0.119 0.000 2.085 30 E HA -0.247 4.102 4.350 -0.002 0.000 0.194 30 E C 2.364 178.974 176.600 0.017 0.000 0.994 30 E CA 1.182 57.610 56.400 0.047 0.000 0.801 30 E CB 0.095 29.837 29.700 0.069 0.000 0.743 30 E HN 0.338 nan 8.360 nan 0.000 0.453 31 R N -0.014 120.466 120.500 -0.033 0.000 2.091 31 R HA -0.156 4.182 4.340 -0.002 0.000 0.238 31 R C 2.561 178.855 176.300 -0.010 0.000 1.136 31 R CA 1.876 57.961 56.100 -0.025 0.000 0.959 31 R CB -0.355 29.921 30.300 -0.040 0.000 0.856 31 R HN 0.345 nan 8.270 nan 0.000 0.437 32 M N -0.013 119.553 119.600 -0.056 0.000 2.086 32 M HA -0.159 4.319 4.480 -0.002 0.000 0.261 32 M C 1.400 177.762 176.300 0.103 0.000 1.067 32 M CA 1.750 57.077 55.300 0.045 0.000 1.116 32 M CB -0.029 32.478 32.600 -0.156 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.757 120.758 119.950 0.084 0.000 2.171 33 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 33 F C 2.066 177.893 175.800 0.046 0.000 1.090 33 F CA 1.275 59.314 58.000 0.065 0.000 1.293 33 F CB -1.050 37.961 39.000 0.017 0.000 1.013 33 F HN 0.168 nan 8.300 nan 0.000 0.486 34 L N -1.731 119.600 121.223 0.179 0.000 2.162 34 L HA -0.086 4.253 4.340 -0.002 0.000 0.205 34 L C 2.343 179.186 176.870 -0.044 0.000 1.086 34 L CA 0.931 55.810 54.840 0.066 0.000 0.778 34 L CB -0.735 41.346 42.059 0.037 0.000 0.928 34 L HN -0.021 nan 8.230 nan 0.000 0.446 35 S N -0.640 114.965 115.700 -0.158 0.000 2.414 35 S HA 0.063 4.532 4.470 -0.002 0.000 0.227 35 S C 0.323 174.508 174.600 -0.693 0.000 1.022 35 S CA 0.768 58.670 58.200 -0.497 0.000 0.958 35 S CB 0.066 62.806 63.200 -0.767 0.000 0.797 35 S HN 0.183 nan 8.310 nan 0.000 0.493 36 F N 0.813 120.820 119.950 0.095 0.000 2.550 36 F HA 0.406 4.932 4.527 -0.001 0.000 0.348 36 F C -2.327 173.558 175.800 0.143 0.000 1.219 36 F CA -2.476 55.585 58.000 0.102 0.000 1.203 36 F CB 1.015 40.071 39.000 0.093 0.000 1.436 36 F HN -0.055 nan 8.300 nan 0.000 0.541 37 P HA -0.159 nan 4.420 nan 0.000 0.221 37 P C 1.765 179.190 177.300 0.208 0.000 1.145 37 P CA 1.548 64.767 63.100 0.199 0.000 0.795 37 P CB -0.143 31.627 31.700 0.117 0.000 0.775 38 T N -3.695 110.987 114.554 0.213 0.000 2.929 38 T HA -0.155 4.194 4.350 -0.002 0.000 0.271 38 T C 1.646 176.495 174.700 0.249 0.000 1.085 38 T CA 1.855 64.065 62.100 0.182 0.000 1.125 38 T CB -1.756 67.212 68.868 0.166 0.000 0.874 38 T HN 0.245 nan 8.240 nan 0.000 0.494 39 T N 0.035 114.803 114.554 0.355 0.000 2.962 39 T HA 0.058 4.407 4.350 -0.002 0.000 0.270 39 T C 1.790 176.855 174.700 0.608 0.000 1.088 39 T CA 0.593 62.996 62.100 0.505 0.000 1.127 39 T CB -0.428 68.714 68.868 0.457 0.000 0.883 39 T HN 0.434 nan 8.240 nan 0.000 0.493 40 K N 1.360 122.008 120.400 0.413 0.000 2.280 40 K HA -0.074 4.244 4.320 -0.002 0.000 0.202 40 K C 2.620 179.314 176.600 0.156 0.000 1.047 40 K CA 1.566 57.985 56.287 0.220 0.000 0.942 40 K CB -0.511 32.011 32.500 0.036 0.000 0.739 40 K HN 0.691 nan 8.250 nan 0.000 0.457 41 T N -1.661 112.931 114.554 0.064 0.000 2.946 41 T HA -0.177 4.171 4.350 -0.002 0.000 0.271 41 T C 1.448 175.983 174.700 -0.276 0.000 1.104 41 T CA 1.015 63.029 62.100 -0.144 0.000 1.114 41 T CB -0.307 68.394 68.868 -0.280 0.000 0.867 41 T HN 0.192 nan 8.240 nan 0.000 0.513 42 Y N -0.176 120.144 120.300 0.033 0.000 2.482 42 Y HA 0.433 4.982 4.550 -0.002 0.000 0.270 42 Y C 0.511 176.097 175.900 -0.522 0.000 1.152 42 Y CA -0.910 57.055 58.100 -0.225 0.000 1.292 42 Y CB 0.162 38.439 38.460 -0.306 0.000 1.070 42 Y HN 0.258 nan 8.280 nan 0.000 0.528 43 F N 0.154 120.095 119.950 -0.015 0.000 2.761 43 F HA 0.343 4.868 4.527 -0.002 0.000 0.367 43 F C -1.762 173.943 175.800 -0.157 0.000 1.386 43 F CA -2.025 55.807 58.000 -0.279 0.000 1.177 43 F CB 0.545 39.251 39.000 -0.491 0.000 1.092 43 F HN -0.114 nan 8.300 nan 0.000 0.517 44 P HA -0.181 nan 4.420 nan 0.000 0.223 44 P C 1.083 178.487 177.300 0.173 0.000 1.151 44 P CA 1.568 64.733 63.100 0.108 0.000 0.787 44 P CB -0.147 31.590 31.700 0.061 0.000 0.788 45 H N -3.315 115.775 119.070 0.033 0.000 2.539 45 H HA 0.214 4.769 4.556 -0.002 0.000 0.269 45 H C 0.140 175.656 175.328 0.314 0.000 0.980 45 H CA -0.623 55.496 56.048 0.118 0.000 1.152 45 H CB -0.667 29.147 29.762 0.087 0.000 1.407 45 H HN -0.010 nan 8.280 nan 0.000 0.564 46 F N 2.167 121.977 119.950 -0.234 0.000 2.399 46 F HA 0.241 4.767 4.527 -0.002 0.000 0.328 46 F C 0.472 176.208 175.800 -0.106 0.000 1.084 46 F CA -1.852 56.032 58.000 -0.192 0.000 1.053 46 F CB 1.326 40.208 39.000 -0.195 0.000 1.209 46 F HN 0.024 nan 8.300 nan 0.000 0.502 47 D N 2.219 122.646 120.400 0.044 0.000 2.295 47 D HA 0.224 4.863 4.640 -0.002 0.000 0.248 47 D C 0.053 176.342 176.300 -0.018 0.000 1.154 47 D CA 0.080 54.079 54.000 -0.001 0.000 0.857 47 D CB 0.556 41.337 40.800 -0.032 0.000 1.117 47 D HN 0.469 nan 8.370 nan 0.000 0.468 48 L N 2.711 123.914 121.223 -0.034 0.000 2.818 48 L HA 0.155 4.494 4.340 -0.002 0.000 0.243 48 L C 0.819 177.679 176.870 -0.016 0.000 1.185 48 L CA -0.435 54.360 54.840 -0.074 0.000 0.988 48 L CB -0.311 41.614 42.059 -0.224 0.000 1.292 48 L HN 0.321 nan 8.230 nan 0.000 0.519 49 S N -1.904 113.797 115.700 0.002 0.000 2.584 49 S HA 0.057 4.526 4.470 -0.002 0.000 0.270 49 S C 0.064 174.702 174.600 0.063 0.000 1.346 49 S CA -0.491 57.733 58.200 0.041 0.000 1.018 49 S CB 0.515 63.737 63.200 0.037 0.000 0.899 49 S HN 0.358 nan 8.310 nan 0.000 0.542 50 H N 0.842 119.922 119.070 0.017 0.000 3.094 50 H HA 0.349 4.904 4.556 -0.002 0.000 0.320 50 H C 1.621 176.957 175.328 0.014 0.000 1.000 50 H CA 1.659 57.720 56.048 0.022 0.000 1.413 50 H CB -0.379 29.393 29.762 0.017 0.000 1.405 50 H HN 1.212 nan 8.280 nan 0.000 0.586 51 G N 3.241 111.778 108.800 -0.438 0.000 2.148 51 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.254 51 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.254 51 G C 0.443 175.276 174.900 -0.112 0.000 0.981 51 G CA 0.478 45.423 45.100 -0.257 0.000 0.670 51 G HN 0.972 nan 8.290 nan 0.000 0.528 52 S N 0.009 115.655 115.700 -0.089 0.000 2.558 52 S HA 0.509 4.978 4.470 -0.002 0.000 0.288 52 S C 1.879 176.423 174.600 -0.094 0.000 1.318 52 S CA 0.691 58.846 58.200 -0.076 0.000 1.056 52 S CB 1.131 64.287 63.200 -0.074 0.000 0.853 52 S HN 1.731 nan 8.310 nan 0.000 0.505 53 A N 3.997 126.759 122.820 -0.096 0.000 1.969 53 A HA -0.048 4.270 4.320 -0.002 0.000 0.218 53 A C 2.213 179.707 177.584 -0.149 0.000 1.169 53 A CA 1.394 53.373 52.037 -0.097 0.000 0.635 53 A CB -0.637 18.316 19.000 -0.078 0.000 0.810 53 A HN 0.956 nan 8.150 nan 0.000 0.445 54 Q N -0.445 119.201 119.800 -0.256 0.000 2.119 54 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 54 Q C 2.110 177.876 176.000 -0.390 0.000 0.972 54 Q CA 1.613 57.116 55.803 -0.501 0.000 0.847 54 Q CB -0.267 27.893 28.738 -0.963 0.000 0.903 54 Q HN 0.531 nan 8.270 nan 0.000 0.433 55 V N 1.311 121.104 119.914 -0.201 0.000 2.295 55 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 55 V C 2.131 178.245 176.094 0.033 0.000 1.049 55 V CA 1.598 63.911 62.300 0.022 0.000 1.024 55 V CB -0.526 31.332 31.823 0.059 0.000 0.648 55 V HN 0.264 nan 8.190 nan 0.000 0.447 56 K N 0.593 120.979 120.400 -0.024 0.000 2.063 56 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 56 K C 2.271 178.880 176.600 0.015 0.000 1.048 56 K CA 1.660 57.939 56.287 -0.013 0.000 0.928 56 K CB -0.826 31.654 32.500 -0.034 0.000 0.713 56 K HN 0.569 nan 8.250 nan 0.000 0.442 57 G N 0.377 109.183 108.800 0.010 0.000 2.402 57 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.216 57 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.216 57 G C 1.453 176.437 174.900 0.141 0.000 1.162 57 G CA 0.997 46.124 45.100 0.046 0.000 0.777 57 G HN 0.341 nan 8.290 nan 0.000 0.539 58 H N 0.995 120.110 119.070 0.075 0.000 2.389 58 H HA 0.024 4.579 4.556 -0.002 0.000 0.299 58 H C 2.693 178.112 175.328 0.151 0.000 1.081 58 H CA 1.567 57.730 56.048 0.192 0.000 1.345 58 H CB -0.679 29.317 29.762 0.391 0.000 1.393 58 H HN 0.216 nan 8.280 nan 0.000 0.520 59 G N 0.391 109.201 108.800 0.017 0.000 2.469 59 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.219 59 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.219 59 G C 1.804 176.705 174.900 0.000 0.000 1.150 59 G CA 1.280 46.361 45.100 -0.031 0.000 0.763 59 G HN 0.483 nan 8.290 nan 0.000 0.561 60 K N 0.745 121.163 120.400 0.030 0.000 2.057 60 K HA 0.005 4.324 4.320 -0.002 0.000 0.206 60 K C 2.384 179.024 176.600 0.066 0.000 1.050 60 K CA 1.487 57.800 56.287 0.044 0.000 0.935 60 K CB -0.255 32.269 32.500 0.040 0.000 0.715 60 K HN 0.272 nan 8.250 nan 0.000 0.439 61 K N 0.076 120.525 120.400 0.083 0.000 2.032 61 K HA -0.106 4.213 4.320 -0.002 0.000 0.209 61 K C 2.021 178.671 176.600 0.083 0.000 1.048 61 K CA 1.602 57.957 56.287 0.113 0.000 0.927 61 K CB -0.235 32.390 32.500 0.208 0.000 0.712 61 K HN -0.021 nan 8.250 nan 0.000 0.441 62 V N 1.406 121.320 119.914 -0.000 0.000 2.295 62 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 62 V C 2.375 178.519 176.094 0.083 0.000 1.049 62 V CA 2.101 64.404 62.300 0.005 0.000 1.024 62 V CB -0.707 31.058 31.823 -0.098 0.000 0.648 62 V HN 0.384 nan 8.190 nan 0.000 0.447 63 A N -0.195 122.695 122.820 0.116 0.000 1.902 63 A HA -0.264 4.054 4.320 -0.002 0.000 0.217 63 A C 1.980 179.707 177.584 0.240 0.000 1.181 63 A CA 2.099 54.277 52.037 0.235 0.000 0.623 63 A CB -0.674 18.448 19.000 0.203 0.000 0.818 63 A HN 0.539 nan 8.150 nan 0.000 0.443 64 D N -0.011 120.483 120.400 0.158 0.000 2.144 64 D HA -0.041 4.598 4.640 -0.002 0.000 0.199 64 D C 2.194 178.566 176.300 0.120 0.000 0.984 64 D CA 1.445 55.531 54.000 0.143 0.000 0.834 64 D CB -0.374 40.491 40.800 0.109 0.000 0.955 64 D HN 0.430 nan 8.370 nan 0.000 0.465 65 A N 0.413 123.294 122.820 0.102 0.000 1.933 65 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 65 A C 2.345 179.947 177.584 0.031 0.000 1.175 65 A CA 0.811 52.894 52.037 0.075 0.000 0.628 65 A CB -0.669 18.380 19.000 0.081 0.000 0.814 65 A HN 0.214 nan 8.150 nan 0.000 0.444 66 L N -0.897 120.328 121.223 0.004 0.000 2.093 66 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 66 L C 2.755 179.466 176.870 -0.265 0.000 1.085 66 L CA 1.683 56.435 54.840 -0.146 0.000 0.755 66 L CB -0.873 41.037 42.059 -0.248 0.000 0.904 66 L HN 0.329 nan 8.230 nan 0.000 0.435 67 T N -0.624 113.889 114.554 -0.068 0.000 2.746 67 T HA -0.194 4.154 4.350 -0.002 0.000 0.267 67 T C 1.687 176.390 174.700 0.006 0.000 1.039 67 T CA 1.739 63.856 62.100 0.027 0.000 1.142 67 T CB -0.288 68.762 68.868 0.303 0.000 0.866 67 T HN 0.275 nan 8.240 nan 0.000 0.444 68 N N 1.222 119.956 118.700 0.057 0.000 2.120 68 N HA -0.038 4.701 4.740 -0.002 0.000 0.188 68 N C 1.908 177.492 175.510 0.124 0.000 1.024 68 N CA 1.457 54.576 53.050 0.114 0.000 0.852 68 N CB -0.428 38.141 38.487 0.136 0.000 1.003 68 N HN 0.358 nan 8.380 nan 0.000 0.424 69 A N -0.143 122.721 122.820 0.072 0.000 1.902 69 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 69 A C 2.395 180.043 177.584 0.106 0.000 1.181 69 A CA 1.591 53.695 52.037 0.111 0.000 0.623 69 A CB -0.877 18.176 19.000 0.089 0.000 0.818 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.171 119.728 119.914 -0.026 0.000 2.343 70 V HA -0.231 3.887 4.120 -0.002 0.000 0.247 70 V C 3.002 179.025 176.094 -0.119 0.000 1.051 70 V CA 1.824 64.023 62.300 -0.168 0.000 1.036 70 V CB -1.156 30.447 31.823 -0.367 0.000 0.654 70 V HN 0.608 nan 8.190 nan 0.000 0.451 71 A N -1.428 121.315 122.820 -0.128 0.000 2.019 71 A HA -0.169 4.149 4.320 -0.002 0.000 0.219 71 A C 1.531 178.840 177.584 -0.459 0.000 1.164 71 A CA 1.311 53.187 52.037 -0.269 0.000 0.644 71 A CB -0.424 18.396 19.000 -0.299 0.000 0.805 71 A HN 0.705 nan 8.150 nan 0.000 0.449 72 H N -1.389 117.687 119.070 0.010 0.000 2.534 72 H HA 0.232 4.786 4.556 -0.002 0.000 0.250 72 H C 1.029 176.371 175.328 0.023 0.000 1.256 72 H CA -0.049 56.008 56.048 0.015 0.000 1.000 72 H CB 0.360 30.131 29.762 0.016 0.000 1.801 72 H HN 0.195 nan 8.280 nan 0.000 0.569 73 V N 0.454 120.407 119.914 0.065 0.000 2.759 73 V HA -0.156 3.963 4.120 -0.002 0.000 0.256 73 V C 1.222 177.358 176.094 0.070 0.000 1.080 73 V CA 1.789 64.135 62.300 0.076 0.000 1.101 73 V CB 0.105 31.938 31.823 0.017 0.000 0.698 73 V HN 0.422 nan 8.190 nan 0.000 0.477 74 D N -0.384 120.052 120.400 0.060 0.000 2.328 74 D HA 0.045 4.684 4.640 -0.002 0.000 0.226 74 D C 0.347 176.680 176.300 0.056 0.000 1.066 74 D CA 0.566 54.596 54.000 0.050 0.000 0.861 74 D CB 0.431 41.254 40.800 0.038 0.000 0.912 74 D HN 0.532 nan 8.370 nan 0.000 0.521 75 D N -0.328 120.117 120.400 0.076 0.000 3.118 75 D HA 0.116 4.755 4.640 -0.002 0.000 0.352 75 D C 1.397 177.723 176.300 0.043 0.000 1.498 75 D CA -0.073 53.958 54.000 0.053 0.000 0.759 75 D CB 0.096 40.929 40.800 0.055 0.000 1.251 75 D HN -0.180 nan 8.370 nan 0.000 0.504 76 M N 0.047 119.674 119.600 0.046 0.000 2.159 76 M HA 0.015 4.494 4.480 -0.002 0.000 0.263 76 M C -0.824 175.472 176.300 -0.006 0.000 1.063 76 M CA 1.441 56.759 55.300 0.030 0.000 1.110 76 M CB -1.042 31.571 32.600 0.023 0.000 1.374 76 M HN 0.089 nan 8.290 nan 0.000 0.411 77 P HA -0.112 nan 4.420 nan 0.000 0.218 77 P C 0.768 178.055 177.300 -0.022 0.000 1.148 77 P CA 1.261 64.346 63.100 -0.026 0.000 0.822 77 P CB -0.242 31.443 31.700 -0.024 0.000 0.784 78 N N -0.604 118.083 118.700 -0.023 0.000 2.290 78 N HA -0.012 4.727 4.740 -0.002 0.000 0.179 78 N C 1.748 177.225 175.510 -0.054 0.000 1.016 78 N CA 1.201 54.231 53.050 -0.034 0.000 0.871 78 N CB -0.703 37.761 38.487 -0.038 0.000 0.987 78 N HN 0.035 nan 8.380 nan 0.000 0.431 79 A N 1.113 123.892 122.820 -0.068 0.000 1.972 79 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 79 A C 1.909 179.474 177.584 -0.030 0.000 1.169 79 A CA 0.954 52.935 52.037 -0.093 0.000 0.635 79 A CB -0.445 18.516 19.000 -0.065 0.000 0.810 79 A HN 0.220 nan 8.150 nan 0.000 0.446 80 L N -0.796 120.419 121.223 -0.014 0.000 2.741 80 L HA 0.124 4.463 4.340 -0.002 0.000 0.237 80 L C 2.144 179.019 176.870 0.008 0.000 1.178 80 L CA 0.163 55.003 54.840 0.001 0.000 0.973 80 L CB 0.043 42.091 42.059 -0.019 0.000 1.255 80 L HN 0.359 nan 8.230 nan 0.000 0.498 81 S N 0.901 116.602 115.700 0.002 0.000 2.359 81 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 81 S C 2.221 176.841 174.600 0.033 0.000 1.035 81 S CA 1.776 59.982 58.200 0.011 0.000 1.018 81 S CB 0.107 63.310 63.200 0.005 0.000 0.876 81 S HN 0.558 nan 8.310 nan 0.000 0.448 82 A N 0.936 123.779 122.820 0.039 0.000 1.933 82 A HA 0.024 4.343 4.320 -0.002 0.000 0.218 82 A C 2.200 179.833 177.584 0.083 0.000 1.175 82 A CA 1.214 53.284 52.037 0.055 0.000 0.628 82 A CB -0.650 18.379 19.000 0.048 0.000 0.814 82 A HN 0.556 nan 8.150 nan 0.000 0.444 83 L N -1.014 120.270 121.223 0.102 0.000 2.109 83 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 83 L C 2.912 179.925 176.870 0.238 0.000 1.086 83 L CA 1.414 56.368 54.840 0.190 0.000 0.760 83 L CB -0.335 41.831 42.059 0.179 0.000 0.910 83 L HN 0.521 nan 8.230 nan 0.000 0.437 84 S N -0.117 115.650 115.700 0.111 0.000 2.359 84 S HA -0.224 4.245 4.470 -0.002 0.000 0.224 84 S C 1.556 176.180 174.600 0.041 0.000 1.035 84 S CA 1.781 60.024 58.200 0.071 0.000 1.018 84 S CB -0.166 63.039 63.200 0.008 0.000 0.876 84 S HN 0.418 nan 8.310 nan 0.000 0.448 85 D N 1.244 121.659 120.400 0.025 0.000 2.123 85 D HA -0.083 4.556 4.640 -0.002 0.000 0.196 85 D C 1.972 178.252 176.300 -0.034 0.000 0.992 85 D CA 0.696 54.686 54.000 -0.016 0.000 0.833 85 D CB -0.537 40.339 40.800 0.126 0.000 0.954 85 D HN 0.292 nan 8.370 nan 0.000 0.455 86 L N 0.570 121.815 121.223 0.037 0.000 2.017 86 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 86 L C 2.065 178.869 176.870 -0.110 0.000 1.073 86 L CA 1.901 56.729 54.840 -0.021 0.000 0.745 86 L CB -0.677 41.365 42.059 -0.028 0.000 0.894 86 L HN 0.114 nan 8.230 nan 0.000 0.432 87 H N -0.462 118.610 119.070 0.002 0.000 2.357 87 H HA -0.050 4.505 4.556 -0.002 0.000 0.301 87 H C 2.213 177.406 175.328 -0.226 0.000 1.082 87 H CA 1.671 57.741 56.048 0.038 0.000 1.342 87 H CB -0.093 29.822 29.762 0.254 0.000 1.389 87 H HN 0.469 nan 8.280 nan 0.000 0.511 88 A N -0.032 122.615 122.820 -0.289 0.000 1.930 88 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 88 A C 1.541 178.761 177.584 -0.606 0.000 1.175 88 A CA 1.812 53.373 52.037 -0.793 0.000 0.627 88 A CB -0.429 18.160 19.000 -0.685 0.000 0.815 88 A HN 0.580 nan 8.150 nan 0.000 0.443 89 H N -2.340 116.618 119.070 -0.186 0.000 2.604 89 H HA 0.195 4.750 4.556 -0.002 0.000 0.273 89 H C 1.981 177.237 175.328 -0.119 0.000 0.971 89 H CA 0.977 56.944 56.048 -0.134 0.000 1.249 89 H CB 0.477 30.191 29.762 -0.080 0.000 1.449 89 H HN 0.440 nan 8.280 nan 0.000 0.512 90 K N 0.845 121.228 120.400 -0.029 0.000 2.309 90 K HA 0.094 4.413 4.320 -0.002 0.000 0.210 90 K C 1.639 178.185 176.600 -0.090 0.000 1.114 90 K CA 0.197 56.453 56.287 -0.053 0.000 0.912 90 K CB 0.296 32.765 32.500 -0.053 0.000 1.198 90 K HN 0.109 nan 8.250 nan 0.000 0.471 91 L N 0.979 122.124 121.223 -0.131 0.000 2.072 91 L HA 0.051 4.390 4.340 -0.002 0.000 0.205 91 L C 0.654 177.497 176.870 -0.044 0.000 1.079 91 L CA 0.824 55.591 54.840 -0.123 0.000 0.752 91 L CB -0.326 41.597 42.059 -0.226 0.000 0.906 91 L HN 0.287 nan 8.230 nan 0.000 0.436 92 R N -0.430 120.021 120.500 -0.081 0.000 3.422 92 R HA -0.136 4.203 4.340 -0.002 0.000 0.267 92 R C -0.600 175.791 176.300 0.151 0.000 1.074 92 R CA -0.179 55.879 56.100 -0.070 0.000 0.718 92 R CB -2.106 28.155 30.300 -0.065 0.000 1.157 92 R HN 0.096 nan 8.270 nan 0.000 0.440 93 V N 1.259 121.280 119.914 0.178 0.000 2.521 93 V HA -0.008 4.111 4.120 -0.002 0.000 0.286 93 V C 1.193 177.450 176.094 0.271 0.000 1.034 93 V CA -0.070 62.202 62.300 -0.046 0.000 1.045 93 V CB 1.168 32.838 31.823 -0.255 0.000 0.974 93 V HN 0.191 nan 8.190 nan 0.000 0.480 94 D N 6.635 127.168 120.400 0.221 0.000 2.493 94 D HA 0.033 4.672 4.640 -0.002 0.000 0.240 94 D C -1.513 174.915 176.300 0.214 0.000 1.142 94 D CA -1.181 52.975 54.000 0.260 0.000 0.872 94 D CB 1.862 42.805 40.800 0.238 0.000 1.173 94 D HN 0.264 nan 8.370 nan 0.000 0.467 95 P HA -0.199 nan 4.420 nan 0.000 0.217 95 P C 1.527 178.912 177.300 0.143 0.000 1.148 95 P CA 1.116 64.247 63.100 0.051 0.000 0.834 95 P CB 0.035 31.634 31.700 -0.168 0.000 0.783 96 V N -2.587 117.375 119.914 0.081 0.000 2.594 96 V HA -0.257 3.862 4.120 -0.002 0.000 0.253 96 V C 1.555 177.662 176.094 0.021 0.000 1.069 96 V CA 2.158 64.482 62.300 0.039 0.000 1.082 96 V CB -1.915 29.922 31.823 0.023 0.000 0.680 96 V HN 0.045 nan 8.190 nan 0.000 0.469 97 N N 0.397 119.109 118.700 0.021 0.000 2.381 97 N HA 0.018 4.757 4.740 -0.002 0.000 0.182 97 N C 1.384 176.772 175.510 -0.203 0.000 1.025 97 N CA 1.553 54.535 53.050 -0.114 0.000 0.888 97 N CB -0.452 37.918 38.487 -0.195 0.000 0.965 97 N HN 0.567 nan 8.380 nan 0.000 0.438 98 F N 1.347 121.224 119.950 -0.122 0.000 2.186 98 F HA -0.022 4.505 4.527 -0.001 0.000 0.299 98 F C 2.025 177.759 175.800 -0.111 0.000 1.090 98 F CA 0.940 58.865 58.000 -0.125 0.000 1.307 98 F CB -0.139 38.763 39.000 -0.163 0.000 1.019 98 F HN -0.055 nan 8.300 nan 0.000 0.489 99 K N 0.224 120.651 120.400 0.044 0.000 2.147 99 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 99 K C 1.968 178.518 176.600 -0.084 0.000 1.049 99 K CA 1.162 57.436 56.287 -0.021 0.000 0.936 99 K CB -0.362 32.104 32.500 -0.057 0.000 0.722 99 K HN 0.327 nan 8.250 nan 0.000 0.446 100 L N 0.293 121.403 121.223 -0.188 0.000 2.072 100 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 100 L C 2.373 179.184 176.870 -0.097 0.000 1.079 100 L CA 0.399 55.032 54.840 -0.346 0.000 0.752 100 L CB -0.407 41.311 42.059 -0.568 0.000 0.906 100 L HN 0.138 nan 8.230 nan 0.000 0.436 101 L N -0.490 120.681 121.223 -0.087 0.000 2.056 101 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 101 L C 2.569 179.444 176.870 0.009 0.000 1.078 101 L CA 1.640 56.449 54.840 -0.052 0.000 0.749 101 L CB -0.534 41.456 42.059 -0.115 0.000 0.901 101 L HN 0.057 nan 8.230 nan 0.000 0.433 102 S N -1.066 114.651 115.700 0.029 0.000 2.359 102 S HA -0.303 4.166 4.470 -0.002 0.000 0.224 102 S C 1.956 176.630 174.600 0.124 0.000 1.035 102 S CA 1.611 59.855 58.200 0.073 0.000 1.018 102 S CB -0.653 62.588 63.200 0.068 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 0.571 119.666 119.070 0.040 0.000 2.321 103 H HA -0.072 4.483 4.556 -0.002 0.000 0.300 103 H C 2.147 177.525 175.328 0.083 0.000 1.087 103 H CA 1.823 57.919 56.048 0.080 0.000 1.319 103 H CB -0.797 29.015 29.762 0.083 0.000 1.379 103 H HN 0.381 nan 8.280 nan 0.000 0.501 104 C N 0.110 119.425 119.300 0.026 0.000 2.422 104 C HA -0.044 4.414 4.460 -0.002 0.000 0.279 104 C C 2.959 177.899 174.990 -0.084 0.000 1.305 104 C CA 0.780 59.757 59.018 -0.069 0.000 1.757 104 C CB -1.154 26.609 27.740 0.037 0.000 1.962 104 C HN 0.550 nan 8.230 nan 0.000 0.499 105 L N 0.130 121.344 121.223 -0.015 0.000 2.046 105 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 105 L C 2.530 179.396 176.870 -0.007 0.000 1.077 105 L CA 1.344 56.202 54.840 0.029 0.000 0.747 105 L CB -0.501 41.626 42.059 0.112 0.000 0.896 105 L HN 0.368 nan 8.230 nan 0.000 0.432 106 L N -1.247 119.965 121.223 -0.018 0.000 2.056 106 L HA -0.183 4.155 4.340 -0.002 0.000 0.207 106 L C 2.515 179.191 176.870 -0.322 0.000 1.078 106 L CA 0.741 55.544 54.840 -0.061 0.000 0.749 106 L CB -0.504 41.606 42.059 0.085 0.000 0.901 106 L HN 0.059 nan 8.230 nan 0.000 0.433 107 V N -0.453 119.257 119.914 -0.340 0.000 2.343 107 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 107 V C 2.566 178.450 176.094 -0.351 0.000 1.051 107 V CA 2.393 64.465 62.300 -0.380 0.000 1.036 107 V CB -0.756 30.853 31.823 -0.356 0.000 0.654 107 V HN 0.482 nan 8.190 nan 0.000 0.451 108 T N 0.489 114.890 114.554 -0.255 0.000 2.708 108 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 108 T C 1.870 176.400 174.700 -0.283 0.000 1.037 108 T CA 1.639 63.612 62.100 -0.211 0.000 1.146 108 T CB -0.304 68.494 68.868 -0.116 0.000 0.865 108 T HN 0.308 nan 8.240 nan 0.000 0.435 109 L N 0.744 121.792 121.223 -0.291 0.000 2.046 109 L HA -0.065 4.273 4.340 -0.002 0.000 0.208 109 L C 3.100 179.671 176.870 -0.497 0.000 1.077 109 L CA 1.204 55.868 54.840 -0.294 0.000 0.747 109 L CB -0.768 41.232 42.059 -0.098 0.000 0.896 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N 0.255 122.540 122.820 -0.892 0.000 1.940 110 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 110 A C 2.484 179.761 177.584 -0.512 0.000 1.176 110 A CA 1.822 53.236 52.037 -1.039 0.000 0.631 110 A CB -0.672 17.608 19.000 -1.199 0.000 0.814 110 A HN 0.414 nan 8.150 nan 0.000 0.446 111 A N -2.167 120.368 122.820 -0.475 0.000 2.067 111 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 111 A C 1.892 179.129 177.584 -0.579 0.000 1.158 111 A CA 1.422 53.172 52.037 -0.479 0.000 0.661 111 A CB -0.549 18.136 19.000 -0.525 0.000 0.801 111 A HN 0.680 nan 8.150 nan 0.000 0.452 112 H N -2.732 116.115 119.070 -0.372 0.000 2.885 112 H HA 0.276 4.831 4.556 -0.002 0.000 0.260 112 H C -0.578 174.633 175.328 -0.195 0.000 0.985 112 H CA 0.198 56.039 56.048 -0.345 0.000 1.210 112 H CB 0.750 30.100 29.762 -0.688 0.000 1.466 112 H HN 0.269 nan 8.280 nan 0.000 0.493 113 L N 3.350 124.531 121.223 -0.069 0.000 2.784 113 L HA 0.237 4.576 4.340 -0.002 0.000 0.241 113 L C -1.510 175.381 176.870 0.035 0.000 1.352 113 L CA -1.470 53.377 54.840 0.013 0.000 0.911 113 L CB 1.353 43.447 42.059 0.057 0.000 1.227 113 L HN -0.054 nan 8.230 nan 0.000 0.501 114 P HA -0.188 nan 4.420 nan 0.000 0.216 114 P C 1.260 178.596 177.300 0.061 0.000 1.150 114 P CA 1.420 64.534 63.100 0.024 0.000 0.837 114 P CB 0.577 32.273 31.700 -0.008 0.000 0.786 115 A N 0.687 123.538 122.820 0.052 0.000 1.975 115 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 115 A C 2.068 179.691 177.584 0.066 0.000 1.170 115 A CA 0.983 53.050 52.037 0.051 0.000 0.656 115 A CB -0.596 18.426 19.000 0.037 0.000 0.821 115 A HN 0.176 nan 8.150 nan 0.000 0.449 116 E N -1.034 119.219 120.200 0.087 0.000 2.385 116 E HA -0.007 4.342 4.350 -0.002 0.000 0.194 116 E C 0.156 176.832 176.600 0.127 0.000 1.013 116 E CA 0.014 56.470 56.400 0.093 0.000 0.866 116 E CB -0.397 29.360 29.700 0.095 0.000 0.832 116 E HN 0.520 nan 8.360 nan 0.000 0.500 117 F N 4.409 124.362 119.950 0.005 0.000 2.705 117 F HA 0.063 4.589 4.527 -0.001 0.000 0.355 117 F C 0.531 176.347 175.800 0.026 0.000 1.172 117 F CA -0.417 57.584 58.000 0.002 0.000 1.332 117 F CB -0.509 38.461 39.000 -0.050 0.000 1.621 117 F HN -0.206 nan 8.300 nan 0.000 0.605 118 T N 0.082 114.572 114.554 -0.107 0.000 2.766 118 T HA 0.206 4.555 4.350 -0.002 0.000 0.295 118 T C -1.492 173.099 174.700 -0.183 0.000 1.024 118 T CA -1.421 60.623 62.100 -0.094 0.000 1.018 118 T CB 0.999 69.839 68.868 -0.047 0.000 1.002 118 T HN 0.077 nan 8.240 nan 0.000 0.532 119 P HA -0.068 nan 4.420 nan 0.000 0.215 119 P C 1.738 178.972 177.300 -0.110 0.000 1.157 119 P CA 1.685 64.734 63.100 -0.085 0.000 0.874 119 P CB -0.366 31.307 31.700 -0.046 0.000 0.790 120 A N -0.756 122.015 122.820 -0.083 0.000 1.902 120 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 120 A C 2.350 179.892 177.584 -0.071 0.000 1.181 120 A CA 1.900 53.897 52.037 -0.067 0.000 0.623 120 A CB -1.702 17.272 19.000 -0.043 0.000 0.818 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.527 119.329 119.914 -0.097 0.000 2.358 121 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 121 V C 2.401 178.423 176.094 -0.121 0.000 1.047 121 V CA 2.210 64.457 62.300 -0.089 0.000 1.035 121 V CB -1.053 30.724 31.823 -0.077 0.000 0.658 121 V HN 0.854 nan 8.190 nan 0.000 0.452 122 H N 0.251 119.018 119.070 -0.506 0.000 2.319 122 H HA -0.225 4.330 4.556 -0.001 0.000 0.297 122 H C 2.255 177.500 175.328 -0.138 0.000 1.097 122 H CA 1.541 57.245 56.048 -0.572 0.000 1.285 122 H CB 0.097 29.366 29.762 -0.821 0.000 1.368 122 H HN 0.425 nan 8.280 nan 0.000 0.495 123 A N 0.113 122.893 122.820 -0.066 0.000 1.877 123 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 123 A C 2.606 180.201 177.584 0.019 0.000 1.186 123 A CA 1.878 53.873 52.037 -0.069 0.000 0.620 123 A CB -0.760 18.187 19.000 -0.089 0.000 0.822 123 A HN 0.505 nan 8.150 nan 0.000 0.443 124 S N -0.263 115.453 115.700 0.027 0.000 2.383 124 S HA -0.036 4.433 4.470 -0.002 0.000 0.227 124 S C 1.824 176.502 174.600 0.131 0.000 1.026 124 S CA 1.259 59.494 58.200 0.058 0.000 0.981 124 S CB -0.410 62.806 63.200 0.027 0.000 0.818 124 S HN 0.473 nan 8.310 nan 0.000 0.472 125 L N 1.170 122.493 121.223 0.166 0.000 2.083 125 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 125 L C 2.377 179.425 176.870 0.297 0.000 1.083 125 L CA 1.376 56.382 54.840 0.277 0.000 0.752 125 L CB -0.452 41.803 42.059 0.326 0.000 0.899 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 D N 0.024 120.571 120.400 0.245 0.000 2.117 126 D HA -0.194 4.444 4.640 -0.002 0.000 0.197 126 D C 2.170 178.547 176.300 0.129 0.000 0.987 126 D CA 1.343 55.461 54.000 0.196 0.000 0.829 126 D CB 0.168 41.068 40.800 0.166 0.000 0.961 126 D HN 0.086 nan 8.370 nan 0.000 0.460 127 K N -0.813 119.655 120.400 0.114 0.000 2.057 127 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 127 K C 2.083 178.745 176.600 0.104 0.000 1.049 127 K CA 0.984 57.320 56.287 0.082 0.000 0.931 127 K CB -0.373 32.169 32.500 0.070 0.000 0.714 127 K HN 0.191 nan 8.250 nan 0.000 0.440 128 F N 2.008 121.965 119.950 0.010 0.000 2.069 128 F HA -0.205 4.321 4.527 -0.003 0.000 0.298 128 F C 1.754 177.544 175.800 -0.017 0.000 1.113 128 F CA 1.464 59.458 58.000 -0.010 0.000 1.214 128 F CB -0.382 38.614 39.000 -0.007 0.000 0.978 128 F HN -0.111 nan 8.300 nan 0.000 0.474 129 L N -0.008 121.144 121.223 -0.119 0.000 2.083 129 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 129 L C 2.819 179.582 176.870 -0.178 0.000 1.083 129 L CA 1.092 55.794 54.840 -0.231 0.000 0.752 129 L CB -1.294 40.756 42.059 -0.015 0.000 0.899 129 L HN 0.277 nan 8.230 nan 0.000 0.433 130 A N -0.397 122.371 122.820 -0.087 0.000 1.908 130 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 130 A C 2.520 180.019 177.584 -0.141 0.000 1.181 130 A CA 2.236 54.221 52.037 -0.087 0.000 0.627 130 A CB -0.630 18.344 19.000 -0.043 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.445 131 S N -0.522 115.086 115.700 -0.153 0.000 2.368 131 S HA -0.112 4.356 4.470 -0.002 0.000 0.224 131 S C 1.888 176.346 174.600 -0.236 0.000 1.029 131 S CA 1.336 59.440 58.200 -0.161 0.000 0.988 131 S CB -0.464 62.673 63.200 -0.105 0.000 0.838 131 S HN 0.347 nan 8.310 nan 0.000 0.462 132 V N 1.879 121.575 119.914 -0.362 0.000 2.295 132 V HA -0.172 3.946 4.120 -0.002 0.000 0.246 132 V C 2.440 178.368 176.094 -0.277 0.000 1.049 132 V CA 1.951 64.037 62.300 -0.357 0.000 1.024 132 V CB -0.996 30.529 31.823 -0.497 0.000 0.648 132 V HN 0.434 nan 8.190 nan 0.000 0.447 133 S N -0.314 115.235 115.700 -0.251 0.000 2.370 133 S HA -0.238 4.231 4.470 -0.002 0.000 0.226 133 S C 2.063 176.397 174.600 -0.443 0.000 1.033 133 S CA 2.055 60.063 58.200 -0.319 0.000 1.011 133 S CB -0.505 62.593 63.200 -0.171 0.000 0.852 133 S HN 0.690 nan 8.310 nan 0.000 0.457 134 T N 2.095 116.467 114.554 -0.304 0.000 2.708 134 T HA -0.064 4.285 4.350 -0.002 0.000 0.266 134 T C 1.956 176.497 174.700 -0.265 0.000 1.037 134 T CA 1.303 63.240 62.100 -0.272 0.000 1.146 134 T CB -0.453 68.306 68.868 -0.182 0.000 0.865 134 T HN 0.196 nan 8.240 nan 0.000 0.435 135 V N 1.488 121.267 119.914 -0.224 0.000 2.343 135 V HA -0.103 4.016 4.120 -0.002 0.000 0.247 135 V C 2.408 178.381 176.094 -0.203 0.000 1.051 135 V CA 1.443 63.638 62.300 -0.175 0.000 1.036 135 V CB -0.611 31.130 31.823 -0.137 0.000 0.654 135 V HN 0.453 nan 8.190 nan 0.000 0.451 136 L N -0.724 120.319 121.223 -0.299 0.000 2.376 136 L HA -0.075 4.264 4.340 -0.002 0.000 0.219 136 L C 2.131 178.787 176.870 -0.357 0.000 1.133 136 L CA 1.280 55.929 54.840 -0.318 0.000 0.816 136 L CB -0.336 41.466 42.059 -0.429 0.000 0.933 136 L HN 0.297 nan 8.230 nan 0.000 0.449 137 T N -1.845 112.396 114.554 -0.522 0.000 3.054 137 T HA 0.021 4.370 4.350 -0.002 0.000 0.255 137 T C 1.736 176.245 174.700 -0.318 0.000 1.035 137 T CA 0.637 62.320 62.100 -0.695 0.000 0.941 137 T CB 0.182 68.468 68.868 -0.971 0.000 1.026 137 T HN 0.407 nan 8.240 nan 0.000 0.533 138 S N 0.901 116.499 115.700 -0.169 0.000 2.481 138 S HA 0.068 4.537 4.470 -0.002 0.000 0.231 138 S C 1.414 176.009 174.600 -0.008 0.000 0.996 138 S CA 0.545 58.689 58.200 -0.094 0.000 0.942 138 S CB -0.196 62.953 63.200 -0.086 0.000 0.768 138 S HN 0.389 nan 8.310 nan 0.000 0.520 139 K N -0.505 119.928 120.400 0.054 0.000 2.455 139 K HA 0.301 4.620 4.320 -0.002 0.000 0.206 139 K C 0.218 176.865 176.600 0.079 0.000 1.027 139 K CA -0.259 56.055 56.287 0.044 0.000 1.113 139 K CB 0.074 32.560 32.500 -0.024 0.000 0.850 139 K HN 0.202 nan 8.250 nan 0.000 0.503 140 Y N 1.982 122.223 120.300 -0.098 0.000 2.293 140 Y HA -0.138 4.411 4.550 -0.002 0.000 0.291 140 Y C 1.042 176.931 175.900 -0.019 0.000 1.137 140 Y CA 0.921 58.979 58.100 -0.070 0.000 1.202 140 Y CB 0.173 38.594 38.460 -0.065 0.000 0.990 140 Y HN 0.114 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.585 120.500 0.141 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535