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 1c7b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.344 123.580 121.223 0.023 0.000 2.268 2 L HA 0.389 4.729 4.340 0.000 0.000 0.289 2 L C 0.581 177.464 176.870 0.021 0.000 1.064 2 L CA -0.595 54.266 54.840 0.035 0.000 0.824 2 L CB 0.933 43.029 42.059 0.062 0.000 1.202 2 L HN 0.270 nan 8.230 nan 0.000 0.433 3 S N 3.329 119.038 115.700 0.015 0.000 2.608 3 S HA 0.299 4.769 4.470 0.000 0.000 0.261 3 S C -1.749 172.854 174.600 0.006 0.000 1.314 3 S CA -1.088 57.117 58.200 0.008 0.000 0.992 3 S CB 0.894 64.097 63.200 0.004 0.000 0.935 3 S HN 0.356 nan 8.310 nan 0.000 0.564 4 P HA -0.023 nan 4.420 nan 0.000 0.216 4 P C 1.517 178.815 177.300 -0.003 0.000 1.150 4 P CA 1.865 64.964 63.100 -0.001 0.000 0.837 4 P CB -0.318 31.381 31.700 -0.002 0.000 0.786 5 A N -0.166 122.652 122.820 -0.003 0.000 1.930 5 A HA -0.200 4.120 4.320 0.000 0.000 0.217 5 A C 2.023 179.605 177.584 -0.004 0.000 1.175 5 A CA 1.855 53.890 52.037 -0.004 0.000 0.627 5 A CB -1.301 17.696 19.000 -0.004 0.000 0.815 5 A HN 0.083 nan 8.150 nan 0.000 0.443 6 D N -0.046 120.355 120.400 0.001 0.000 2.117 6 D HA -0.121 4.519 4.640 0.000 0.000 0.197 6 D C 1.915 178.209 176.300 -0.011 0.000 0.987 6 D CA 1.391 55.395 54.000 0.006 0.000 0.829 6 D CB -0.240 40.574 40.800 0.024 0.000 0.961 6 D HN 0.492 nan 8.370 nan 0.000 0.460 7 K N 0.087 120.479 120.400 -0.013 0.000 2.057 7 K HA -0.068 4.252 4.320 0.000 0.000 0.207 7 K C 2.189 178.760 176.600 -0.048 0.000 1.049 7 K CA 1.172 57.436 56.287 -0.038 0.000 0.931 7 K CB -0.161 32.326 32.500 -0.022 0.000 0.714 7 K HN 0.034 nan 8.250 nan 0.000 0.440 8 T N 1.471 116.010 114.554 -0.026 0.000 2.708 8 T HA -0.113 4.237 4.350 0.000 0.000 0.266 8 T C 1.574 176.265 174.700 -0.015 0.000 1.037 8 T CA 1.397 63.486 62.100 -0.018 0.000 1.146 8 T CB -0.268 68.594 68.868 -0.009 0.000 0.865 8 T HN 0.196 nan 8.240 nan 0.000 0.435 9 N N 0.881 119.574 118.700 -0.012 0.000 2.120 9 N HA -0.063 4.677 4.740 0.000 0.000 0.188 9 N C 1.987 177.494 175.510 -0.004 0.000 1.024 9 N CA 0.777 53.827 53.050 -0.001 0.000 0.852 9 N CB -0.763 37.725 38.487 0.002 0.000 1.003 9 N HN 0.216 nan 8.380 nan 0.000 0.424 10 V N 1.802 121.681 119.914 -0.058 0.000 2.295 10 V HA -0.192 3.928 4.120 0.000 0.000 0.246 10 V C 2.183 178.231 176.094 -0.076 0.000 1.049 10 V CA 1.475 63.692 62.300 -0.137 0.000 1.024 10 V CB -0.374 31.203 31.823 -0.409 0.000 0.648 10 V HN 0.315 nan 8.190 nan 0.000 0.447 11 K N 0.388 120.745 120.400 -0.071 0.000 2.057 11 K HA -0.142 4.178 4.320 0.000 0.000 0.207 11 K C 2.322 178.953 176.600 0.052 0.000 1.049 11 K CA 1.509 57.792 56.287 -0.006 0.000 0.931 11 K CB -0.436 32.051 32.500 -0.023 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.440 12 A N 1.679 124.521 122.820 0.037 0.000 1.877 12 A HA -0.109 4.211 4.320 0.000 0.000 0.216 12 A C 2.411 180.044 177.584 0.081 0.000 1.186 12 A CA 1.874 53.941 52.037 0.049 0.000 0.620 12 A CB -0.651 18.370 19.000 0.035 0.000 0.822 12 A HN 0.332 nan 8.150 nan 0.000 0.443 13 A N -1.761 121.124 122.820 0.109 0.000 1.898 13 A HA -0.154 4.166 4.320 0.000 0.000 0.216 13 A C 2.154 179.853 177.584 0.191 0.000 1.181 13 A CA 1.237 53.367 52.037 0.154 0.000 0.620 13 A CB -0.847 18.271 19.000 0.198 0.000 0.819 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.698 121.998 121.300 -0.000 0.000 2.402 14 W HA -0.106 4.554 4.660 -0.000 0.000 0.286 14 W C 2.120 178.644 176.519 0.008 0.000 1.221 14 W CA 1.211 58.559 57.345 0.005 0.000 1.257 14 W CB -0.266 29.162 29.460 -0.053 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 G N 0.892 109.766 108.800 0.123 0.000 2.442 15 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 15 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 15 G C 1.393 176.276 174.900 -0.029 0.000 1.141 15 G CA 1.461 46.580 45.100 0.031 0.000 0.763 15 G HN 0.160 nan 8.290 nan 0.000 0.554 16 K N 0.385 120.782 120.400 -0.005 0.000 2.217 16 K HA 0.088 4.408 4.320 0.000 0.000 0.202 16 K C 2.397 178.979 176.600 -0.030 0.000 1.051 16 K CA 0.832 57.120 56.287 0.002 0.000 0.952 16 K CB -0.492 32.035 32.500 0.045 0.000 0.736 16 K HN 0.163 nan 8.250 nan 0.000 0.453 17 V N 0.208 120.038 119.914 -0.140 0.000 2.255 17 V HA -0.129 3.991 4.120 0.000 0.000 0.247 17 V C 1.776 177.682 176.094 -0.314 0.000 1.051 17 V CA 1.784 63.926 62.300 -0.264 0.000 1.018 17 V CB -1.350 30.043 31.823 -0.716 0.000 0.641 17 V HN 0.729 nan 8.190 nan 0.000 0.445 18 G N 0.031 108.628 108.800 -0.338 0.000 2.622 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.307 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.307 18 G C 1.018 175.710 174.900 -0.346 0.000 1.226 18 G CA 0.636 45.571 45.100 -0.275 0.000 0.997 18 G HN 1.288 nan 8.290 nan 0.000 0.551 19 A N -0.698 121.877 122.820 -0.408 0.000 2.235 19 A HA 0.281 4.601 4.320 0.000 0.000 0.208 19 A C 1.593 178.845 177.584 -0.554 0.000 1.172 19 A CA 1.701 53.482 52.037 -0.427 0.000 0.786 19 A CB -0.414 18.346 19.000 -0.401 0.000 0.804 19 A HN 0.690 nan 8.150 nan 0.000 0.479 20 H N -1.087 117.706 119.070 -0.462 0.000 2.551 20 H HA 0.300 4.856 4.556 0.000 0.000 0.271 20 H C 2.212 177.012 175.328 -0.881 0.000 0.984 20 H CA 0.551 56.164 56.048 -0.725 0.000 1.164 20 H CB -0.136 28.965 29.762 -1.103 0.000 1.437 20 H HN 0.530 nan 8.280 nan 0.000 0.550 21 A N 1.139 123.635 122.820 -0.540 0.000 1.903 21 A HA -0.182 4.138 4.320 0.000 0.000 0.219 21 A C 2.760 180.230 177.584 -0.191 0.000 1.191 21 A CA 1.874 53.666 52.037 -0.409 0.000 0.638 21 A CB -1.171 17.667 19.000 -0.270 0.000 0.823 21 A HN 0.458 nan 8.150 nan 0.000 0.451 22 G N -0.738 107.975 108.800 -0.146 0.000 2.446 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 22 G C 1.485 176.359 174.900 -0.043 0.000 1.168 22 G CA 1.193 46.259 45.100 -0.058 0.000 0.771 22 G HN 0.704 nan 8.290 nan 0.000 0.551 23 E N -0.714 119.428 120.200 -0.097 0.000 2.085 23 E HA -0.184 4.166 4.350 0.000 0.000 0.194 23 E C 2.185 178.843 176.600 0.096 0.000 0.994 23 E CA 0.976 57.360 56.400 -0.027 0.000 0.801 23 E CB -0.199 29.459 29.700 -0.069 0.000 0.743 23 E HN 0.505 nan 8.360 nan 0.000 0.453 24 Y N -0.009 120.216 120.300 -0.126 0.000 2.314 24 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 24 Y C 2.464 178.342 175.900 -0.037 0.000 1.129 24 Y CA 0.917 58.935 58.100 -0.136 0.000 1.201 24 Y CB -1.234 37.106 38.460 -0.201 0.000 0.999 24 Y HN 0.171 nan 8.280 nan 0.000 0.541 25 G N -0.114 108.775 108.800 0.148 0.000 2.440 25 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 25 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 25 G C 1.978 176.921 174.900 0.071 0.000 1.154 25 G CA 1.275 46.440 45.100 0.109 0.000 0.767 25 G HN 0.446 nan 8.290 nan 0.000 0.552 26 A N 0.576 123.440 122.820 0.074 0.000 1.933 26 A HA -0.029 4.291 4.320 0.000 0.000 0.218 26 A C 2.161 179.789 177.584 0.074 0.000 1.175 26 A CA 2.012 54.096 52.037 0.077 0.000 0.628 26 A CB -0.433 18.612 19.000 0.075 0.000 0.814 26 A HN 0.494 nan 8.150 nan 0.000 0.444 27 E N -0.179 120.073 120.200 0.086 0.000 2.106 27 E HA -0.076 4.274 4.350 0.000 0.000 0.192 27 E C 2.085 178.700 176.600 0.025 0.000 0.984 27 E CA 0.861 57.308 56.400 0.078 0.000 0.806 27 E CB -0.224 29.537 29.700 0.102 0.000 0.750 27 E HN 0.539 nan 8.360 nan 0.000 0.458 28 A N 1.042 123.871 122.820 0.015 0.000 1.902 28 A HA -0.138 4.182 4.320 0.000 0.000 0.217 28 A C 2.167 179.691 177.584 -0.101 0.000 1.181 28 A CA 1.004 53.025 52.037 -0.027 0.000 0.623 28 A CB -0.601 18.404 19.000 0.008 0.000 0.818 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 L N -0.853 120.288 121.223 -0.135 0.000 2.046 29 L HA -0.216 4.124 4.340 0.000 0.000 0.208 29 L C 2.675 179.272 176.870 -0.455 0.000 1.077 29 L CA 1.907 56.512 54.840 -0.393 0.000 0.747 29 L CB -0.493 41.417 42.059 -0.248 0.000 0.896 29 L HN 0.587 nan 8.230 nan 0.000 0.432 30 E N 0.327 120.476 120.200 -0.084 0.000 2.110 30 E HA -0.230 4.120 4.350 0.000 0.000 0.193 30 E C 2.353 178.965 176.600 0.020 0.000 0.988 30 E CA 1.018 57.464 56.400 0.077 0.000 0.804 30 E CB 0.120 29.910 29.700 0.150 0.000 0.745 30 E HN 0.367 nan 8.360 nan 0.000 0.458 31 R N -0.023 120.457 120.500 -0.033 0.000 2.081 31 R HA -0.127 4.213 4.340 0.000 0.000 0.235 31 R C 2.531 178.815 176.300 -0.027 0.000 1.131 31 R CA 1.684 57.762 56.100 -0.037 0.000 0.960 31 R CB -0.321 29.950 30.300 -0.050 0.000 0.856 31 R HN 0.334 nan 8.270 nan 0.000 0.436 32 M N 0.044 119.602 119.600 -0.072 0.000 2.099 32 M HA -0.148 4.332 4.480 0.000 0.000 0.262 32 M C 1.416 177.754 176.300 0.063 0.000 1.067 32 M CA 1.775 57.085 55.300 0.017 0.000 1.124 32 M CB -0.026 32.470 32.600 -0.172 0.000 1.353 32 M HN 0.006 nan 8.290 nan 0.000 0.410 33 F N 0.709 120.711 119.950 0.087 0.000 2.171 33 F HA -0.164 4.363 4.527 0.000 0.000 0.300 33 F C 2.091 177.918 175.800 0.046 0.000 1.090 33 F CA 1.188 59.228 58.000 0.067 0.000 1.293 33 F CB -1.038 37.971 39.000 0.016 0.000 1.013 33 F HN 0.170 nan 8.300 nan 0.000 0.486 34 L N -1.539 119.786 121.223 0.170 0.000 2.162 34 L HA -0.102 4.239 4.340 0.000 0.000 0.205 34 L C 2.301 179.149 176.870 -0.036 0.000 1.086 34 L CA 0.968 55.847 54.840 0.064 0.000 0.778 34 L CB -0.632 41.441 42.059 0.023 0.000 0.928 34 L HN 0.005 nan 8.230 nan 0.000 0.446 35 S N -0.680 114.933 115.700 -0.144 0.000 2.425 35 S HA 0.066 4.536 4.470 0.000 0.000 0.225 35 S C 0.304 174.522 174.600 -0.637 0.000 1.024 35 S CA 0.677 58.599 58.200 -0.463 0.000 0.951 35 S CB 0.087 62.853 63.200 -0.723 0.000 0.796 35 S HN 0.176 nan 8.310 nan 0.000 0.498 36 F N 0.787 120.790 119.950 0.089 0.000 2.622 36 F HA 0.408 4.935 4.527 -0.000 0.000 0.338 36 F C -2.393 173.488 175.800 0.135 0.000 1.334 36 F CA -2.487 55.571 58.000 0.097 0.000 1.179 36 F CB 1.022 40.076 39.000 0.089 0.000 1.471 36 F HN -0.057 nan 8.300 nan 0.000 0.576 37 P HA -0.155 nan 4.420 nan 0.000 0.221 37 P C 1.769 179.194 177.300 0.209 0.000 1.145 37 P CA 1.550 64.769 63.100 0.198 0.000 0.795 37 P CB -0.080 31.691 31.700 0.118 0.000 0.775 38 T N -3.931 110.750 114.554 0.213 0.000 2.929 38 T HA -0.144 4.206 4.350 0.000 0.000 0.271 38 T C 1.640 176.484 174.700 0.240 0.000 1.085 38 T CA 1.780 63.986 62.100 0.177 0.000 1.125 38 T CB -1.740 67.221 68.868 0.155 0.000 0.874 38 T HN 0.228 nan 8.240 nan 0.000 0.494 39 T N -0.004 114.755 114.554 0.343 0.000 3.007 39 T HA 0.065 4.415 4.350 0.000 0.000 0.270 39 T C 1.721 176.773 174.700 0.587 0.000 1.107 39 T CA 0.519 62.910 62.100 0.485 0.000 1.118 39 T CB -0.449 68.682 68.868 0.439 0.000 0.889 39 T HN 0.453 nan 8.240 nan 0.000 0.506 40 K N 1.390 122.026 120.400 0.394 0.000 2.362 40 K HA -0.039 4.281 4.320 0.000 0.000 0.200 40 K C 2.516 179.212 176.600 0.160 0.000 1.046 40 K CA 1.442 57.863 56.287 0.223 0.000 0.952 40 K CB -0.397 32.132 32.500 0.049 0.000 0.753 40 K HN 0.674 nan 8.250 nan 0.000 0.466 41 T N -1.843 112.753 114.554 0.069 0.000 3.007 41 T HA -0.139 4.211 4.350 0.000 0.000 0.270 41 T C 1.432 175.965 174.700 -0.279 0.000 1.107 41 T CA 0.836 62.849 62.100 -0.144 0.000 1.118 41 T CB -0.281 68.417 68.868 -0.284 0.000 0.889 41 T HN 0.180 nan 8.240 nan 0.000 0.506 42 Y N -0.081 120.214 120.300 -0.008 0.000 2.511 42 Y HA 0.422 4.972 4.550 -0.000 0.000 0.279 42 Y C 0.512 176.096 175.900 -0.526 0.000 1.157 42 Y CA -0.779 57.158 58.100 -0.271 0.000 1.300 42 Y CB 0.116 38.345 38.460 -0.385 0.000 1.052 42 Y HN 0.256 nan 8.280 nan 0.000 0.529 43 F N 0.284 120.233 119.950 -0.002 0.000 2.761 43 F HA 0.341 4.868 4.527 -0.000 0.000 0.367 43 F C -1.826 173.939 175.800 -0.058 0.000 1.386 43 F CA -1.896 55.988 58.000 -0.193 0.000 1.177 43 F CB 0.625 39.295 39.000 -0.549 0.000 1.092 43 F HN -0.108 nan 8.300 nan 0.000 0.517 44 P HA -0.144 nan 4.420 nan 0.000 0.233 44 P C 1.015 178.452 177.300 0.228 0.000 1.167 44 P CA 1.316 64.506 63.100 0.149 0.000 0.770 44 P CB -0.169 31.579 31.700 0.080 0.000 0.837 45 H N -2.794 116.356 119.070 0.133 0.000 2.526 45 H HA 0.236 4.792 4.556 -0.000 0.000 0.274 45 H C -0.189 175.356 175.328 0.361 0.000 0.999 45 H CA -0.706 55.461 56.048 0.198 0.000 1.157 45 H CB -0.797 29.077 29.762 0.186 0.000 1.407 45 H HN -0.004 nan 8.280 nan 0.000 0.568 46 F N 1.664 121.483 119.950 -0.217 0.000 2.458 46 F HA 0.252 4.779 4.527 0.000 0.000 0.330 46 F C 0.447 176.169 175.800 -0.130 0.000 1.082 46 F CA -1.855 56.016 58.000 -0.216 0.000 0.995 46 F CB 1.484 40.330 39.000 -0.256 0.000 1.170 46 F HN -0.036 nan 8.300 nan 0.000 0.478 47 D N 2.943 123.335 120.400 -0.014 0.000 2.325 47 D HA 0.171 4.811 4.640 0.000 0.000 0.251 47 D C 0.292 176.578 176.300 -0.022 0.000 1.196 47 D CA 0.252 54.236 54.000 -0.028 0.000 0.866 47 D CB 0.636 41.400 40.800 -0.059 0.000 1.101 47 D HN 0.507 nan 8.370 nan 0.000 0.476 48 L N 2.752 123.949 121.223 -0.043 0.000 2.700 48 L HA 0.091 4.431 4.340 0.000 0.000 0.234 48 L C 1.059 177.930 176.870 0.001 0.000 1.156 48 L CA -0.333 54.457 54.840 -0.084 0.000 0.946 48 L CB -0.145 41.747 42.059 -0.278 0.000 1.216 48 L HN 0.277 nan 8.230 nan 0.000 0.493 49 S N -1.676 114.031 115.700 0.012 0.000 2.576 49 S HA 0.014 4.484 4.470 0.000 0.000 0.272 49 S C 0.067 174.719 174.600 0.087 0.000 1.352 49 S CA -0.465 57.764 58.200 0.049 0.000 1.021 49 S CB 0.507 63.724 63.200 0.029 0.000 0.887 49 S HN 0.312 nan 8.310 nan 0.000 0.542 50 H N 0.592 119.677 119.070 0.026 0.000 2.964 50 H HA 0.401 4.957 4.556 0.000 0.000 0.328 50 H C 1.516 176.859 175.328 0.025 0.000 1.030 50 H CA 1.356 57.424 56.048 0.033 0.000 1.445 50 H CB -0.192 29.586 29.762 0.027 0.000 1.449 50 H HN 1.156 nan 8.280 nan 0.000 0.581 51 G N 3.011 111.509 108.800 -0.504 0.000 2.175 51 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 51 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 51 G C 0.491 175.298 174.900 -0.156 0.000 0.982 51 G CA 0.353 45.223 45.100 -0.383 0.000 0.641 51 G HN 0.948 nan 8.290 nan 0.000 0.527 52 S N 0.509 116.156 115.700 -0.089 0.000 2.546 52 S HA 0.501 4.971 4.470 0.000 0.000 0.290 52 S C 1.820 176.383 174.600 -0.062 0.000 1.290 52 S CA 0.769 58.931 58.200 -0.063 0.000 1.069 52 S CB 1.030 64.206 63.200 -0.040 0.000 0.846 52 S HN 1.693 nan 8.310 nan 0.000 0.495 53 A N 4.358 127.131 122.820 -0.078 0.000 2.066 53 A HA -0.019 4.301 4.320 0.000 0.000 0.218 53 A C 2.115 179.643 177.584 -0.093 0.000 1.157 53 A CA 1.123 53.118 52.037 -0.069 0.000 0.670 53 A CB -0.444 18.516 19.000 -0.067 0.000 0.804 53 A HN 0.949 nan 8.150 nan 0.000 0.453 54 Q N -0.549 119.140 119.800 -0.186 0.000 2.079 54 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 54 Q C 2.055 177.984 176.000 -0.118 0.000 0.974 54 Q CA 1.604 57.179 55.803 -0.380 0.000 0.840 54 Q CB -0.244 27.959 28.738 -0.890 0.000 0.898 54 Q HN 0.501 nan 8.270 nan 0.000 0.430 55 V N 1.465 121.400 119.914 0.035 0.000 2.358 55 V HA -0.253 3.867 4.120 0.000 0.000 0.246 55 V C 1.960 178.162 176.094 0.179 0.000 1.047 55 V CA 1.766 64.205 62.300 0.231 0.000 1.035 55 V CB -0.465 31.485 31.823 0.211 0.000 0.658 55 V HN 0.319 nan 8.190 nan 0.000 0.452 56 K N 0.685 121.135 120.400 0.084 0.000 2.063 56 K HA -0.123 4.197 4.320 0.000 0.000 0.208 56 K C 2.274 178.922 176.600 0.080 0.000 1.048 56 K CA 1.610 57.935 56.287 0.063 0.000 0.928 56 K CB -0.685 31.825 32.500 0.017 0.000 0.713 56 K HN 0.535 nan 8.250 nan 0.000 0.442 57 G N 0.758 109.608 108.800 0.083 0.000 2.402 57 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 57 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 57 G C 1.346 176.356 174.900 0.184 0.000 1.162 57 G CA 1.059 46.218 45.100 0.099 0.000 0.777 57 G HN 0.346 nan 8.290 nan 0.000 0.539 58 H N 0.698 119.874 119.070 0.176 0.000 2.389 58 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 58 H C 2.652 178.091 175.328 0.185 0.000 1.081 58 H CA 1.664 57.863 56.048 0.253 0.000 1.345 58 H CB -0.487 29.535 29.762 0.434 0.000 1.393 58 H HN 0.216 nan 8.280 nan 0.000 0.520 59 G N 0.165 109.025 108.800 0.099 0.000 2.422 59 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 59 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 59 G C 1.756 176.664 174.900 0.015 0.000 1.146 59 G CA 1.015 46.128 45.100 0.021 0.000 0.769 59 G HN 0.392 nan 8.290 nan 0.000 0.547 60 K N 0.815 121.237 120.400 0.036 0.000 2.097 60 K HA 0.028 4.348 4.320 0.000 0.000 0.205 60 K C 2.347 178.972 176.600 0.041 0.000 1.050 60 K CA 1.310 57.618 56.287 0.036 0.000 0.938 60 K CB -0.231 32.291 32.500 0.036 0.000 0.718 60 K HN 0.253 nan 8.250 nan 0.000 0.442 61 K N -0.242 120.175 120.400 0.029 0.000 2.057 61 K HA -0.067 4.253 4.320 0.000 0.000 0.206 61 K C 1.949 178.555 176.600 0.010 0.000 1.050 61 K CA 1.372 57.681 56.287 0.036 0.000 0.935 61 K CB -0.117 32.426 32.500 0.072 0.000 0.715 61 K HN -0.046 nan 8.250 nan 0.000 0.439 62 V N 1.383 121.247 119.914 -0.083 0.000 2.295 62 V HA -0.275 3.845 4.120 0.000 0.000 0.246 62 V C 2.340 178.483 176.094 0.080 0.000 1.049 62 V CA 2.116 64.395 62.300 -0.035 0.000 1.024 62 V CB -0.662 31.104 31.823 -0.096 0.000 0.648 62 V HN 0.370 nan 8.190 nan 0.000 0.447 63 A N -0.217 122.675 122.820 0.121 0.000 1.902 63 A HA -0.250 4.070 4.320 0.000 0.000 0.217 63 A C 1.987 179.732 177.584 0.269 0.000 1.181 63 A CA 2.010 54.202 52.037 0.258 0.000 0.623 63 A CB -0.658 18.460 19.000 0.197 0.000 0.818 63 A HN 0.532 nan 8.150 nan 0.000 0.443 64 D N 0.098 120.596 120.400 0.164 0.000 2.149 64 D HA -0.069 4.571 4.640 0.000 0.000 0.198 64 D C 2.199 178.582 176.300 0.139 0.000 0.990 64 D CA 1.525 55.613 54.000 0.148 0.000 0.839 64 D CB -0.393 40.467 40.800 0.099 0.000 0.948 64 D HN 0.430 nan 8.370 nan 0.000 0.460 65 A N 0.411 123.298 122.820 0.112 0.000 1.930 65 A HA -0.096 4.224 4.320 0.000 0.000 0.217 65 A C 2.361 179.987 177.584 0.069 0.000 1.175 65 A CA 0.811 52.899 52.037 0.085 0.000 0.627 65 A CB -0.686 18.359 19.000 0.075 0.000 0.815 65 A HN 0.215 nan 8.150 nan 0.000 0.443 66 L N -0.821 120.444 121.223 0.071 0.000 2.093 66 L HA -0.135 4.205 4.340 0.000 0.000 0.208 66 L C 2.708 179.506 176.870 -0.120 0.000 1.085 66 L CA 1.600 56.411 54.840 -0.049 0.000 0.755 66 L CB -0.798 41.173 42.059 -0.147 0.000 0.904 66 L HN 0.325 nan 8.230 nan 0.000 0.435 67 T N -0.629 114.001 114.554 0.126 0.000 2.788 67 T HA -0.183 4.167 4.350 0.000 0.000 0.268 67 T C 1.717 176.487 174.700 0.117 0.000 1.044 67 T CA 1.628 63.860 62.100 0.221 0.000 1.139 67 T CB -0.274 68.826 68.868 0.388 0.000 0.867 67 T HN 0.265 nan 8.240 nan 0.000 0.454 68 N N 1.299 120.079 118.700 0.134 0.000 2.188 68 N HA 0.004 4.744 4.740 0.000 0.000 0.184 68 N C 1.883 177.524 175.510 0.218 0.000 1.018 68 N CA 1.376 54.541 53.050 0.192 0.000 0.858 68 N CB -0.421 38.149 38.487 0.138 0.000 0.989 68 N HN 0.364 nan 8.380 nan 0.000 0.426 69 A N -0.056 122.837 122.820 0.121 0.000 1.898 69 A HA -0.044 4.276 4.320 0.000 0.000 0.216 69 A C 2.417 180.096 177.584 0.159 0.000 1.181 69 A CA 1.513 53.639 52.037 0.149 0.000 0.620 69 A CB -0.856 18.219 19.000 0.124 0.000 0.819 69 A HN 0.151 nan 8.150 nan 0.000 0.442 70 V N -0.052 119.866 119.914 0.007 0.000 2.332 70 V HA -0.264 3.856 4.120 0.000 0.000 0.248 70 V C 3.013 179.063 176.094 -0.074 0.000 1.055 70 V CA 1.993 64.188 62.300 -0.175 0.000 1.038 70 V CB -1.211 30.381 31.823 -0.386 0.000 0.651 70 V HN 0.604 nan 8.190 nan 0.000 0.450 71 A N -1.517 121.284 122.820 -0.032 0.000 2.067 71 A HA -0.157 4.163 4.320 0.000 0.000 0.219 71 A C 1.610 179.016 177.584 -0.297 0.000 1.158 71 A CA 1.187 53.142 52.037 -0.137 0.000 0.661 71 A CB -0.471 18.449 19.000 -0.133 0.000 0.801 71 A HN 0.726 nan 8.150 nan 0.000 0.452 72 H N -1.155 117.923 119.070 0.014 0.000 2.481 72 H HA 0.206 4.762 4.556 -0.000 0.000 0.273 72 H C 1.170 176.514 175.328 0.028 0.000 1.145 72 H CA 0.125 56.184 56.048 0.019 0.000 0.964 72 H CB 0.370 30.145 29.762 0.021 0.000 1.722 72 H HN 0.234 nan 8.280 nan 0.000 0.573 73 V N 0.471 120.434 119.914 0.081 0.000 2.867 73 V HA -0.167 3.953 4.120 0.000 0.000 0.260 73 V C 1.184 177.326 176.094 0.080 0.000 1.099 73 V CA 1.840 64.197 62.300 0.095 0.000 1.122 73 V CB 0.057 31.900 31.823 0.033 0.000 0.708 73 V HN 0.413 nan 8.190 nan 0.000 0.490 74 D N -0.650 119.787 120.400 0.062 0.000 2.360 74 D HA 0.070 4.710 4.640 0.000 0.000 0.210 74 D C 0.440 176.772 176.300 0.054 0.000 1.047 74 D CA 0.574 54.603 54.000 0.047 0.000 0.854 74 D CB 0.522 41.340 40.800 0.030 0.000 0.936 74 D HN 0.573 nan 8.370 nan 0.000 0.514 75 D N -0.148 120.301 120.400 0.081 0.000 2.952 75 D HA 0.178 4.818 4.640 0.000 0.000 0.373 75 D C 1.334 177.670 176.300 0.062 0.000 1.360 75 D CA -0.050 53.993 54.000 0.073 0.000 0.788 75 D CB 0.190 41.050 40.800 0.100 0.000 1.192 75 D HN -0.192 nan 8.370 nan 0.000 0.462 76 M N 0.023 119.652 119.600 0.049 0.000 2.132 76 M HA 0.047 4.527 4.480 0.000 0.000 0.263 76 M C -0.851 175.439 176.300 -0.016 0.000 1.065 76 M CA 1.385 56.700 55.300 0.025 0.000 1.122 76 M CB -0.807 31.802 32.600 0.016 0.000 1.365 76 M HN 0.101 nan 8.290 nan 0.000 0.411 77 P HA -0.153 nan 4.420 nan 0.000 0.216 77 P C 0.797 178.081 177.300 -0.027 0.000 1.150 77 P CA 1.379 64.462 63.100 -0.029 0.000 0.843 77 P CB -0.147 31.539 31.700 -0.023 0.000 0.787 78 N N -0.541 118.143 118.700 -0.026 0.000 2.135 78 N HA -0.098 4.642 4.740 0.000 0.000 0.186 78 N C 1.657 177.124 175.510 -0.071 0.000 1.027 78 N CA 1.445 54.473 53.050 -0.037 0.000 0.849 78 N CB -0.904 37.565 38.487 -0.030 0.000 1.002 78 N HN -0.083 nan 8.380 nan 0.000 0.425 79 A N 0.097 122.849 122.820 -0.113 0.000 1.978 79 A HA -0.018 4.302 4.320 0.000 0.000 0.220 79 A C 1.743 179.266 177.584 -0.102 0.000 1.170 79 A CA 0.989 52.905 52.037 -0.202 0.000 0.636 79 A CB -0.501 18.309 19.000 -0.316 0.000 0.810 79 A HN 0.381 nan 8.150 nan 0.000 0.448 80 L N -0.933 120.256 121.223 -0.056 0.000 2.700 80 L HA 0.125 4.465 4.340 0.000 0.000 0.234 80 L C 2.156 179.022 176.870 -0.007 0.000 1.156 80 L CA 0.318 55.143 54.840 -0.025 0.000 0.946 80 L CB 0.047 42.085 42.059 -0.035 0.000 1.216 80 L HN 0.383 nan 8.230 nan 0.000 0.493 81 S N 1.110 116.802 115.700 -0.012 0.000 2.365 81 S HA -0.245 4.225 4.470 0.000 0.000 0.225 81 S C 2.174 176.791 174.600 0.028 0.000 1.039 81 S CA 1.856 60.059 58.200 0.005 0.000 1.033 81 S CB 0.120 63.320 63.200 0.000 0.000 0.887 81 S HN 0.543 nan 8.310 nan 0.000 0.447 82 A N 0.766 123.604 122.820 0.030 0.000 1.969 82 A HA 0.130 4.450 4.320 0.000 0.000 0.218 82 A C 2.171 179.801 177.584 0.076 0.000 1.169 82 A CA 1.023 53.088 52.037 0.048 0.000 0.635 82 A CB -0.548 18.475 19.000 0.039 0.000 0.810 82 A HN 0.570 nan 8.150 nan 0.000 0.445 83 L N -0.652 120.627 121.223 0.093 0.000 2.156 83 L HA -0.104 4.236 4.340 0.000 0.000 0.208 83 L C 2.744 179.753 176.870 0.231 0.000 1.095 83 L CA 1.189 56.136 54.840 0.180 0.000 0.770 83 L CB -0.304 41.853 42.059 0.163 0.000 0.914 83 L HN 0.331 nan 8.230 nan 0.000 0.439 84 S N -0.262 115.503 115.700 0.108 0.000 2.368 84 S HA -0.183 4.287 4.470 0.000 0.000 0.225 84 S C 1.468 176.100 174.600 0.054 0.000 1.030 84 S CA 1.299 59.545 58.200 0.076 0.000 0.999 84 S CB -0.232 62.978 63.200 0.016 0.000 0.844 84 S HN 0.434 nan 8.310 nan 0.000 0.459 85 D N 1.225 121.657 120.400 0.053 0.000 2.097 85 D HA -0.059 4.581 4.640 0.000 0.000 0.195 85 D C 1.918 178.223 176.300 0.008 0.000 0.989 85 D CA 0.640 54.672 54.000 0.054 0.000 0.827 85 D CB -0.475 40.397 40.800 0.120 0.000 0.966 85 D HN 0.207 nan 8.370 nan 0.000 0.456 86 L N 0.318 121.566 121.223 0.041 0.000 2.046 86 L HA -0.168 4.173 4.340 0.000 0.000 0.208 86 L C 1.996 178.797 176.870 -0.115 0.000 1.077 86 L CA 1.903 56.727 54.840 -0.027 0.000 0.747 86 L CB -0.459 41.579 42.059 -0.035 0.000 0.896 86 L HN 0.051 nan 8.230 nan 0.000 0.432 87 H N -1.151 117.913 119.070 -0.010 0.000 2.395 87 H HA 0.094 4.650 4.556 0.000 0.000 0.299 87 H C 2.145 177.300 175.328 -0.289 0.000 1.070 87 H CA 1.286 57.343 56.048 0.016 0.000 1.356 87 H CB -0.210 29.712 29.762 0.266 0.000 1.401 87 H HN 0.475 nan 8.280 nan 0.000 0.524 88 A N 0.176 122.760 122.820 -0.394 0.000 1.897 88 A HA -0.147 4.173 4.320 0.000 0.000 0.215 88 A C 1.408 178.530 177.584 -0.771 0.000 1.181 88 A CA 1.596 53.017 52.037 -1.027 0.000 0.620 88 A CB -0.142 18.282 19.000 -0.959 0.000 0.821 88 A HN 0.444 nan 8.150 nan 0.000 0.443 89 H N -1.325 117.619 119.070 -0.209 0.000 2.750 89 H HA 0.239 4.795 4.556 0.000 0.000 0.263 89 H C 1.340 176.598 175.328 -0.118 0.000 0.964 89 H CA 0.996 56.958 56.048 -0.143 0.000 1.205 89 H CB 0.394 30.103 29.762 -0.087 0.000 1.454 89 H HN 0.553 nan 8.280 nan 0.000 0.503 90 K N -0.100 120.276 120.400 -0.040 0.000 2.363 90 K HA 0.231 4.551 4.320 0.000 0.000 0.215 90 K C 1.997 178.542 176.600 -0.091 0.000 1.179 90 K CA -0.029 56.225 56.287 -0.055 0.000 0.856 90 K CB 0.492 32.962 32.500 -0.050 0.000 1.371 90 K HN -0.082 nan 8.250 nan 0.000 0.455 91 L N 1.118 122.259 121.223 -0.137 0.000 2.056 91 L HA -0.000 4.340 4.340 0.000 0.000 0.207 91 L C 0.459 177.298 176.870 -0.051 0.000 1.078 91 L CA 0.809 55.572 54.840 -0.129 0.000 0.749 91 L CB -0.442 41.473 42.059 -0.239 0.000 0.901 91 L HN 0.270 nan 8.230 nan 0.000 0.433 92 R N -0.361 120.089 120.500 -0.085 0.000 3.336 92 R HA -0.133 4.207 4.340 0.000 0.000 0.260 92 R C -0.653 175.739 176.300 0.153 0.000 1.032 92 R CA -0.204 55.857 56.100 -0.066 0.000 0.693 92 R CB -1.940 28.330 30.300 -0.050 0.000 1.134 92 R HN 0.092 nan 8.270 nan 0.000 0.433 93 V N 1.234 121.254 119.914 0.176 0.000 2.521 93 V HA -0.011 4.109 4.120 0.000 0.000 0.286 93 V C 1.190 177.431 176.094 0.244 0.000 1.034 93 V CA -0.064 62.207 62.300 -0.048 0.000 1.045 93 V CB 1.170 32.824 31.823 -0.281 0.000 0.974 93 V HN 0.212 nan 8.190 nan 0.000 0.480 94 D N 6.730 127.253 120.400 0.204 0.000 2.493 94 D HA 0.028 4.668 4.640 0.000 0.000 0.240 94 D C -1.539 174.866 176.300 0.176 0.000 1.142 94 D CA -1.139 53.001 54.000 0.233 0.000 0.872 94 D CB 1.841 42.773 40.800 0.220 0.000 1.173 94 D HN 0.277 nan 8.370 nan 0.000 0.467 95 P HA -0.178 nan 4.420 nan 0.000 0.218 95 P C 1.475 178.841 177.300 0.110 0.000 1.146 95 P CA 0.448 63.561 63.100 0.022 0.000 0.813 95 P CB 0.193 31.761 31.700 -0.221 0.000 0.778 96 V N -0.153 119.797 119.914 0.060 0.000 2.594 96 V HA -0.222 3.898 4.120 0.000 0.000 0.253 96 V C 1.730 177.826 176.094 0.004 0.000 1.069 96 V CA 1.953 64.267 62.300 0.022 0.000 1.082 96 V CB -1.033 30.797 31.823 0.011 0.000 0.680 96 V HN 0.138 nan 8.190 nan 0.000 0.469 97 N N -0.309 118.391 118.700 -0.001 0.000 2.396 97 N HA -0.081 4.659 4.740 0.000 0.000 0.180 97 N C 1.578 176.978 175.510 -0.183 0.000 1.028 97 N CA 1.539 54.515 53.050 -0.125 0.000 0.893 97 N CB -0.271 38.090 38.487 -0.211 0.000 0.967 97 N HN 0.579 nan 8.380 nan 0.000 0.440 98 F N 1.831 121.703 119.950 -0.130 0.000 2.234 98 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 98 F C 2.247 177.977 175.800 -0.115 0.000 1.087 98 F CA 0.910 58.831 58.000 -0.130 0.000 1.340 98 F CB -0.034 38.865 39.000 -0.168 0.000 1.031 98 F HN -0.078 nan 8.300 nan 0.000 0.500 99 K N 0.206 120.633 120.400 0.045 0.000 2.148 99 K HA -0.090 4.230 4.320 0.000 0.000 0.204 99 K C 1.932 178.490 176.600 -0.069 0.000 1.050 99 K CA 1.063 57.340 56.287 -0.017 0.000 0.942 99 K CB -0.274 32.195 32.500 -0.052 0.000 0.724 99 K HN 0.287 nan 8.250 nan 0.000 0.446 100 L N 0.356 121.471 121.223 -0.180 0.000 2.072 100 L HA -0.133 4.207 4.340 0.000 0.000 0.205 100 L C 2.332 179.152 176.870 -0.083 0.000 1.079 100 L CA 0.466 55.105 54.840 -0.335 0.000 0.752 100 L CB -0.436 41.271 42.059 -0.587 0.000 0.906 100 L HN 0.151 nan 8.230 nan 0.000 0.436 101 L N -0.511 120.668 121.223 -0.073 0.000 2.056 101 L HA -0.118 4.222 4.340 0.000 0.000 0.207 101 L C 2.563 179.447 176.870 0.023 0.000 1.078 101 L CA 1.654 56.473 54.840 -0.034 0.000 0.749 101 L CB -0.558 41.449 42.059 -0.088 0.000 0.901 101 L HN 0.057 nan 8.230 nan 0.000 0.433 102 S N -1.051 114.673 115.700 0.040 0.000 2.359 102 S HA -0.300 4.170 4.470 0.000 0.000 0.224 102 S C 1.949 176.620 174.600 0.118 0.000 1.035 102 S CA 1.571 59.815 58.200 0.073 0.000 1.018 102 S CB -0.659 62.580 63.200 0.064 0.000 0.876 102 S HN 0.784 nan 8.310 nan 0.000 0.448 103 H N 0.578 119.674 119.070 0.043 0.000 2.319 103 H HA -0.092 4.464 4.556 0.000 0.000 0.299 103 H C 2.126 177.507 175.328 0.089 0.000 1.092 103 H CA 1.869 57.966 56.048 0.082 0.000 1.302 103 H CB -0.788 29.031 29.762 0.095 0.000 1.373 103 H HN 0.386 nan 8.280 nan 0.000 0.497 104 C N 0.011 119.307 119.300 -0.007 0.000 2.435 104 C HA -0.016 4.444 4.460 0.000 0.000 0.279 104 C C 2.965 177.905 174.990 -0.083 0.000 1.321 104 C CA 0.665 59.630 59.018 -0.088 0.000 1.752 104 C CB -1.129 26.628 27.740 0.028 0.000 1.959 104 C HN 0.548 nan 8.230 nan 0.000 0.500 105 L N 0.097 121.313 121.223 -0.011 0.000 2.046 105 L HA -0.164 4.176 4.340 0.000 0.000 0.208 105 L C 2.608 179.478 176.870 0.000 0.000 1.077 105 L CA 1.360 56.222 54.840 0.037 0.000 0.747 105 L CB -0.537 41.594 42.059 0.120 0.000 0.896 105 L HN 0.367 nan 8.230 nan 0.000 0.432 106 L N -0.999 120.218 121.223 -0.010 0.000 2.017 106 L HA -0.222 4.118 4.340 0.000 0.000 0.208 106 L C 2.540 179.245 176.870 -0.276 0.000 1.073 106 L CA 1.070 55.887 54.840 -0.038 0.000 0.745 106 L CB -0.446 41.656 42.059 0.072 0.000 0.894 106 L HN 0.089 nan 8.230 nan 0.000 0.432 107 V N -0.530 119.196 119.914 -0.313 0.000 2.392 107 V HA -0.299 3.821 4.120 0.000 0.000 0.249 107 V C 2.524 178.421 176.094 -0.328 0.000 1.059 107 V CA 2.317 64.405 62.300 -0.355 0.000 1.051 107 V CB -0.723 30.893 31.823 -0.345 0.000 0.658 107 V HN 0.502 nan 8.190 nan 0.000 0.455 108 T N 0.348 114.759 114.554 -0.239 0.000 2.777 108 T HA -0.085 4.265 4.350 0.000 0.000 0.266 108 T C 1.872 176.409 174.700 -0.273 0.000 1.040 108 T CA 1.428 63.410 62.100 -0.196 0.000 1.141 108 T CB -0.259 68.541 68.868 -0.114 0.000 0.868 108 T HN 0.314 nan 8.240 nan 0.000 0.444 109 L N 0.841 121.895 121.223 -0.282 0.000 2.046 109 L HA -0.075 4.265 4.340 0.000 0.000 0.208 109 L C 3.081 179.645 176.870 -0.510 0.000 1.077 109 L CA 1.174 55.836 54.840 -0.297 0.000 0.747 109 L CB -0.754 41.254 42.059 -0.085 0.000 0.896 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N 0.259 122.532 122.820 -0.913 0.000 1.908 110 A HA -0.172 4.148 4.320 0.000 0.000 0.218 110 A C 2.461 179.739 177.584 -0.510 0.000 1.181 110 A CA 1.794 53.170 52.037 -1.102 0.000 0.627 110 A CB -0.649 17.645 19.000 -1.175 0.000 0.818 110 A HN 0.406 nan 8.150 nan 0.000 0.445 111 A N -2.301 120.254 122.820 -0.442 0.000 2.119 111 A HA -0.048 4.272 4.320 0.000 0.000 0.217 111 A C 1.812 179.089 177.584 -0.512 0.000 1.153 111 A CA 1.249 53.034 52.037 -0.421 0.000 0.692 111 A CB -0.536 18.201 19.000 -0.438 0.000 0.799 111 A HN 0.681 nan 8.150 nan 0.000 0.458 112 H N -1.832 117.023 119.070 -0.358 0.000 2.885 112 H HA 0.320 4.876 4.556 0.000 0.000 0.260 112 H C -0.200 175.017 175.328 -0.185 0.000 0.985 112 H CA 0.161 56.015 56.048 -0.323 0.000 1.210 112 H CB 0.535 29.922 29.762 -0.626 0.000 1.466 112 H HN 0.303 nan 8.280 nan 0.000 0.493 113 L N 3.364 124.548 121.223 -0.065 0.000 2.825 113 L HA 0.199 4.539 4.340 0.000 0.000 0.236 113 L C -1.555 175.337 176.870 0.037 0.000 1.301 113 L CA -1.334 53.517 54.840 0.017 0.000 0.977 113 L CB 1.232 43.333 42.059 0.071 0.000 1.300 113 L HN -0.050 nan 8.230 nan 0.000 0.486 114 P HA -0.218 nan 4.420 nan 0.000 0.215 114 P C 1.344 178.684 177.300 0.066 0.000 1.153 114 P CA 1.500 64.615 63.100 0.024 0.000 0.853 114 P CB 0.501 32.199 31.700 -0.004 0.000 0.788 115 A N -0.353 122.502 122.820 0.059 0.000 1.975 115 A HA -0.071 4.249 4.320 0.000 0.000 0.215 115 A C 2.052 179.684 177.584 0.081 0.000 1.170 115 A CA 1.123 53.197 52.037 0.060 0.000 0.656 115 A CB -0.787 18.239 19.000 0.043 0.000 0.821 115 A HN 0.095 nan 8.150 nan 0.000 0.449 116 E N -1.340 118.923 120.200 0.105 0.000 2.299 116 E HA 0.092 4.442 4.350 0.000 0.000 0.193 116 E C 0.151 176.850 176.600 0.165 0.000 0.998 116 E CA 0.095 56.565 56.400 0.117 0.000 0.851 116 E CB -0.088 29.684 29.700 0.120 0.000 0.795 116 E HN 0.498 nan 8.360 nan 0.000 0.492 117 F N 2.588 122.553 119.950 0.026 0.000 2.666 117 F HA 0.095 4.622 4.527 0.000 0.000 0.362 117 F C 0.342 176.174 175.800 0.053 0.000 1.190 117 F CA -0.427 57.591 58.000 0.030 0.000 1.328 117 F CB -0.737 38.257 39.000 -0.010 0.000 1.682 117 F HN -0.192 nan 8.300 nan 0.000 0.623 118 T N 0.316 114.830 114.554 -0.067 0.000 2.788 118 T HA 0.234 4.584 4.350 0.000 0.000 0.287 118 T C -1.527 173.074 174.700 -0.166 0.000 1.007 118 T CA -1.553 60.505 62.100 -0.070 0.000 1.005 118 T CB 1.139 69.989 68.868 -0.030 0.000 1.012 118 T HN 0.078 nan 8.240 nan 0.000 0.530 119 P HA -0.070 nan 4.420 nan 0.000 0.216 119 P C 1.662 178.885 177.300 -0.130 0.000 1.153 119 P CA 1.597 64.630 63.100 -0.112 0.000 0.858 119 P CB -0.323 31.335 31.700 -0.070 0.000 0.789 120 A N -0.837 121.929 122.820 -0.090 0.000 1.902 120 A HA -0.138 4.182 4.320 0.000 0.000 0.217 120 A C 2.323 179.867 177.584 -0.067 0.000 1.181 120 A CA 1.696 53.691 52.037 -0.069 0.000 0.623 120 A CB -1.599 17.376 19.000 -0.042 0.000 0.818 120 A HN 0.050 nan 8.150 nan 0.000 0.443 121 V N -0.627 119.235 119.914 -0.087 0.000 2.453 121 V HA -0.239 3.881 4.120 0.000 0.000 0.247 121 V C 2.363 178.398 176.094 -0.098 0.000 1.048 121 V CA 2.057 64.317 62.300 -0.067 0.000 1.049 121 V CB -0.986 30.810 31.823 -0.044 0.000 0.672 121 V HN 0.862 nan 8.190 nan 0.000 0.457 122 H N 0.375 119.171 119.070 -0.457 0.000 2.319 122 H HA -0.187 4.370 4.556 0.000 0.000 0.299 122 H C 2.245 177.482 175.328 -0.152 0.000 1.092 122 H CA 1.493 57.220 56.048 -0.534 0.000 1.302 122 H CB 0.122 29.409 29.762 -0.793 0.000 1.373 122 H HN 0.416 nan 8.280 nan 0.000 0.497 123 A N 0.150 122.941 122.820 -0.049 0.000 1.902 123 A HA -0.152 4.168 4.320 0.000 0.000 0.217 123 A C 2.583 180.188 177.584 0.035 0.000 1.181 123 A CA 1.673 53.683 52.037 -0.045 0.000 0.623 123 A CB -0.708 18.239 19.000 -0.089 0.000 0.818 123 A HN 0.503 nan 8.150 nan 0.000 0.443 124 S N -0.101 115.619 115.700 0.033 0.000 2.382 124 S HA -0.080 4.390 4.470 0.000 0.000 0.228 124 S C 1.805 176.484 174.600 0.132 0.000 1.027 124 S CA 1.394 59.632 58.200 0.063 0.000 0.991 124 S CB -0.421 62.799 63.200 0.034 0.000 0.823 124 S HN 0.494 nan 8.310 nan 0.000 0.469 125 L N 1.079 122.399 121.223 0.162 0.000 2.056 125 L HA -0.129 4.211 4.340 0.000 0.000 0.207 125 L C 2.391 179.423 176.870 0.270 0.000 1.078 125 L CA 1.282 56.276 54.840 0.257 0.000 0.749 125 L CB -0.498 41.739 42.059 0.297 0.000 0.901 125 L HN 0.227 nan 8.230 nan 0.000 0.433 126 D N 0.227 120.766 120.400 0.231 0.000 2.117 126 D HA -0.192 4.448 4.640 0.000 0.000 0.197 126 D C 2.153 178.524 176.300 0.118 0.000 0.987 126 D CA 1.355 55.468 54.000 0.188 0.000 0.829 126 D CB 0.170 41.087 40.800 0.196 0.000 0.961 126 D HN 0.117 nan 8.370 nan 0.000 0.460 127 K N -0.882 119.584 120.400 0.109 0.000 2.057 127 K HA -0.115 4.205 4.320 0.000 0.000 0.206 127 K C 2.062 178.712 176.600 0.083 0.000 1.050 127 K CA 0.856 57.187 56.287 0.073 0.000 0.935 127 K CB -0.317 32.222 32.500 0.065 0.000 0.715 127 K HN 0.194 nan 8.250 nan 0.000 0.439 128 F N 1.868 121.818 119.950 0.001 0.000 2.102 128 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 128 F C 1.673 177.452 175.800 -0.035 0.000 1.105 128 F CA 1.337 59.322 58.000 -0.025 0.000 1.239 128 F CB -0.250 38.730 39.000 -0.033 0.000 0.991 128 F HN -0.128 nan 8.300 nan 0.000 0.474 129 L N -0.029 121.091 121.223 -0.171 0.000 2.141 129 L HA -0.113 4.227 4.340 0.000 0.000 0.209 129 L C 2.769 179.509 176.870 -0.217 0.000 1.094 129 L CA 0.942 55.613 54.840 -0.282 0.000 0.763 129 L CB -1.146 40.891 42.059 -0.036 0.000 0.908 129 L HN 0.269 nan 8.230 nan 0.000 0.437 130 A N -0.842 121.906 122.820 -0.120 0.000 1.930 130 A HA -0.216 4.104 4.320 0.000 0.000 0.217 130 A C 2.554 180.038 177.584 -0.168 0.000 1.175 130 A CA 1.959 53.928 52.037 -0.112 0.000 0.627 130 A CB -0.567 18.398 19.000 -0.057 0.000 0.815 130 A HN 0.354 nan 8.150 nan 0.000 0.443 131 S N -0.605 114.981 115.700 -0.191 0.000 2.368 131 S HA -0.114 4.356 4.470 0.000 0.000 0.224 131 S C 1.912 176.353 174.600 -0.265 0.000 1.029 131 S CA 1.533 59.618 58.200 -0.192 0.000 0.988 131 S CB -0.478 62.640 63.200 -0.137 0.000 0.838 131 S HN 0.289 nan 8.310 nan 0.000 0.462 132 V N 1.603 121.274 119.914 -0.406 0.000 2.332 132 V HA -0.138 3.982 4.120 0.000 0.000 0.248 132 V C 2.673 178.580 176.094 -0.311 0.000 1.055 132 V CA 2.220 64.286 62.300 -0.390 0.000 1.038 132 V CB -1.036 30.462 31.823 -0.540 0.000 0.651 132 V HN 0.494 nan 8.190 nan 0.000 0.450 133 S N -0.563 114.961 115.700 -0.293 0.000 2.382 133 S HA -0.202 4.268 4.470 0.000 0.000 0.228 133 S C 2.079 176.399 174.600 -0.465 0.000 1.027 133 S CA 1.889 59.868 58.200 -0.369 0.000 0.991 133 S CB -0.405 62.666 63.200 -0.214 0.000 0.823 133 S HN 0.680 nan 8.310 nan 0.000 0.469 134 T N 2.064 116.427 114.554 -0.318 0.000 2.708 134 T HA -0.058 4.292 4.350 0.000 0.000 0.266 134 T C 1.938 176.478 174.700 -0.267 0.000 1.037 134 T CA 1.206 63.140 62.100 -0.277 0.000 1.146 134 T CB -0.396 68.360 68.868 -0.187 0.000 0.865 134 T HN 0.179 nan 8.240 nan 0.000 0.435 135 V N 1.497 121.271 119.914 -0.234 0.000 2.343 135 V HA -0.103 4.017 4.120 0.000 0.000 0.247 135 V C 2.415 178.383 176.094 -0.210 0.000 1.051 135 V CA 1.455 63.645 62.300 -0.183 0.000 1.036 135 V CB -0.595 31.139 31.823 -0.148 0.000 0.654 135 V HN 0.457 nan 8.190 nan 0.000 0.451 136 L N 0.481 121.515 121.223 -0.316 0.000 2.291 136 L HA -0.082 4.258 4.340 0.000 0.000 0.214 136 L C 2.176 178.829 176.870 -0.361 0.000 1.120 136 L CA 1.745 56.381 54.840 -0.340 0.000 0.799 136 L CB -0.617 41.148 42.059 -0.489 0.000 0.925 136 L HN 0.579 nan 8.230 nan 0.000 0.446 137 T N -5.502 108.740 114.554 -0.519 0.000 3.092 137 T HA 0.041 4.391 4.350 0.000 0.000 0.258 137 T C 1.671 176.212 174.700 -0.265 0.000 1.031 137 T CA 0.368 62.095 62.100 -0.622 0.000 0.925 137 T CB 0.172 68.448 68.868 -0.986 0.000 1.036 137 T HN 0.273 nan 8.240 nan 0.000 0.544 138 S N 1.711 117.321 115.700 -0.149 0.000 2.481 138 S HA 0.065 4.535 4.470 0.000 0.000 0.231 138 S C 1.500 176.102 174.600 0.003 0.000 0.996 138 S CA 0.195 58.346 58.200 -0.082 0.000 0.942 138 S CB -0.406 62.747 63.200 -0.079 0.000 0.768 138 S HN 0.523 nan 8.310 nan 0.000 0.520 139 K N -0.427 120.007 120.400 0.058 0.000 2.440 139 K HA 0.266 4.586 4.320 0.000 0.000 0.206 139 K C 0.180 176.825 176.600 0.075 0.000 1.025 139 K CA -0.241 56.082 56.287 0.060 0.000 1.135 139 K CB 0.063 32.579 32.500 0.026 0.000 0.856 139 K HN 0.266 nan 8.250 nan 0.000 0.502 140 Y N 1.077 121.315 120.300 -0.103 0.000 2.373 140 Y HA 0.011 4.561 4.550 0.000 0.000 0.293 140 Y C 1.082 176.980 175.900 -0.004 0.000 1.129 140 Y CA 0.891 58.941 58.100 -0.085 0.000 1.226 140 Y CB 0.275 38.694 38.460 -0.068 0.000 1.000 140 Y HN -0.054 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535