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 3b75_1_G 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 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 L N 2.455 123.693 121.223 0.025 0.000 2.333 2 L HA 0.838 5.179 4.340 0.001 0.000 0.263 2 L C 0.660 177.537 176.870 0.012 0.000 1.014 2 L CA -0.434 54.421 54.840 0.024 0.000 0.820 2 L CB 2.314 44.396 42.059 0.037 0.000 1.352 2 L HN 0.903 nan 8.230 nan 0.000 0.421 3 S N 0.872 116.577 115.700 0.009 0.000 2.576 3 S HA 0.201 4.671 4.470 0.001 0.000 0.272 3 S C -1.665 172.934 174.600 -0.001 0.000 1.352 3 S CA -0.590 57.611 58.200 0.003 0.000 1.021 3 S CB 0.351 63.552 63.200 0.002 0.000 0.887 3 S HN 0.592 nan 8.310 nan 0.000 0.542 4 P HA -0.103 nan 4.420 nan 0.000 0.216 4 P C 1.431 178.726 177.300 -0.009 0.000 1.150 4 P CA 1.857 64.952 63.100 -0.007 0.000 0.837 4 P CB -0.386 31.311 31.700 -0.006 0.000 0.786 5 A N 0.055 122.872 122.820 -0.006 0.000 2.015 5 A HA -0.169 4.151 4.320 0.001 0.000 0.219 5 A C 2.027 179.607 177.584 -0.006 0.000 1.163 5 A CA 1.688 53.722 52.037 -0.006 0.000 0.646 5 A CB -1.125 17.872 19.000 -0.005 0.000 0.806 5 A HN 0.064 nan 8.150 nan 0.000 0.448 6 D N 0.260 120.658 120.400 -0.004 0.000 2.097 6 D HA -0.124 4.516 4.640 0.001 0.000 0.195 6 D C 1.860 178.146 176.300 -0.022 0.000 0.989 6 D CA 1.383 55.382 54.000 -0.001 0.000 0.827 6 D CB -0.225 40.583 40.800 0.014 0.000 0.966 6 D HN 0.528 nan 8.370 nan 0.000 0.456 7 K N 0.074 120.453 120.400 -0.036 0.000 2.211 7 K HA -0.032 4.288 4.320 0.001 0.000 0.203 7 K C 2.060 178.629 176.600 -0.052 0.000 1.050 7 K CA 0.834 57.078 56.287 -0.070 0.000 0.945 7 K CB -0.152 32.312 32.500 -0.060 0.000 0.732 7 K HN 0.034 nan 8.250 nan 0.000 0.451 8 T N 1.692 116.231 114.554 -0.025 0.000 2.777 8 T HA -0.095 4.256 4.350 0.001 0.000 0.266 8 T C 1.501 176.200 174.700 -0.001 0.000 1.040 8 T CA 1.567 63.661 62.100 -0.011 0.000 1.141 8 T CB -0.286 68.579 68.868 -0.005 0.000 0.868 8 T HN 0.363 nan 8.240 nan 0.000 0.444 9 N N 0.477 119.176 118.700 -0.002 0.000 2.106 9 N HA -0.067 4.674 4.740 0.001 0.000 0.188 9 N C 1.839 177.365 175.510 0.025 0.000 1.029 9 N CA 0.878 53.936 53.050 0.013 0.000 0.848 9 N CB -0.287 38.206 38.487 0.010 0.000 1.007 9 N HN 0.106 nan 8.380 nan 0.000 0.423 10 V N 1.721 121.627 119.914 -0.014 0.000 2.216 10 V HA -0.240 3.880 4.120 0.001 0.000 0.243 10 V C 2.111 178.216 176.094 0.018 0.000 1.044 10 V CA 1.619 63.889 62.300 -0.050 0.000 0.995 10 V CB -0.528 31.122 31.823 -0.288 0.000 0.633 10 V HN 0.254 nan 8.190 nan 0.000 0.446 11 K N 0.086 120.471 120.400 -0.025 0.000 2.089 11 K HA -0.272 4.048 4.320 0.001 0.000 0.210 11 K C 2.231 178.880 176.600 0.082 0.000 1.048 11 K CA 1.773 58.083 56.287 0.038 0.000 0.926 11 K CB -0.531 31.971 32.500 0.004 0.000 0.714 11 K HN 0.510 nan 8.250 nan 0.000 0.448 12 A N 1.455 124.309 122.820 0.058 0.000 1.835 12 A HA -0.113 4.207 4.320 0.001 0.000 0.215 12 A C 2.429 180.063 177.584 0.083 0.000 1.199 12 A CA 1.979 54.050 52.037 0.058 0.000 0.615 12 A CB -0.913 18.111 19.000 0.040 0.000 0.838 12 A HN 0.349 nan 8.150 nan 0.000 0.444 13 A N -1.594 121.292 122.820 0.109 0.000 1.877 13 A HA -0.206 4.114 4.320 0.001 0.000 0.216 13 A C 2.191 179.894 177.584 0.198 0.000 1.186 13 A CA 1.494 53.618 52.037 0.145 0.000 0.620 13 A CB -1.031 18.068 19.000 0.165 0.000 0.822 13 A HN 0.850 nan 8.150 nan 0.000 0.443 14 W N 0.735 122.063 121.300 0.047 0.000 2.358 14 W HA -0.137 4.523 4.660 0.001 0.000 0.303 14 W C 2.037 178.591 176.519 0.059 0.000 1.208 14 W CA 1.467 58.850 57.345 0.063 0.000 1.274 14 W CB -0.387 29.087 29.460 0.024 0.000 1.138 14 W HN 0.384 nan 8.180 nan 0.000 0.515 15 G N 0.738 109.588 108.800 0.084 0.000 2.470 15 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 15 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 15 G C 1.508 176.368 174.900 -0.065 0.000 1.121 15 G CA 0.509 45.601 45.100 -0.013 0.000 0.766 15 G HN 0.087 nan 8.290 nan 0.000 0.553 16 K N 0.320 120.698 120.400 -0.036 0.000 2.486 16 K HA 0.149 4.469 4.320 0.001 0.000 0.194 16 K C 2.319 178.882 176.600 -0.062 0.000 1.033 16 K CA -0.012 56.259 56.287 -0.026 0.000 1.004 16 K CB -0.038 32.474 32.500 0.021 0.000 0.798 16 K HN 0.260 nan 8.250 nan 0.000 0.495 17 V N 0.795 120.594 119.914 -0.191 0.000 2.287 17 V HA -0.222 3.898 4.120 0.001 0.000 0.248 17 V C 1.404 177.376 176.094 -0.203 0.000 1.053 17 V CA 2.276 64.421 62.300 -0.258 0.000 1.027 17 V CB -0.779 30.591 31.823 -0.755 0.000 0.646 17 V HN 0.661 nan 8.190 nan 0.000 0.447 18 G N -0.681 107.991 108.800 -0.213 0.000 2.574 18 G HA2 -0.298 3.662 3.960 0.001 0.000 0.286 18 G HA3 -0.298 3.662 3.960 0.001 0.000 0.286 18 G C 0.980 175.763 174.900 -0.196 0.000 1.212 18 G CA 0.447 45.464 45.100 -0.139 0.000 0.979 18 G HN 1.489 nan 8.290 nan 0.000 0.557 19 A N -1.059 121.630 122.820 -0.218 0.000 2.209 19 A HA 0.173 4.494 4.320 0.001 0.000 0.212 19 A C 1.767 179.106 177.584 -0.409 0.000 1.158 19 A CA 1.858 53.720 52.037 -0.293 0.000 0.742 19 A CB -0.548 18.274 19.000 -0.297 0.000 0.790 19 A HN 0.720 nan 8.150 nan 0.000 0.472 20 H N -0.569 118.235 119.070 -0.443 0.000 2.502 20 H HA 0.048 4.604 4.556 0.001 0.000 0.283 20 H C 2.504 177.418 175.328 -0.690 0.000 1.015 20 H CA 0.842 56.464 56.048 -0.710 0.000 1.298 20 H CB -0.210 28.768 29.762 -1.307 0.000 1.411 20 H HN 0.554 nan 8.280 nan 0.000 0.556 21 A N 1.322 123.900 122.820 -0.403 0.000 1.969 21 A HA -0.273 4.047 4.320 0.001 0.000 0.223 21 A C 2.807 180.339 177.584 -0.086 0.000 1.218 21 A CA 2.091 53.969 52.037 -0.266 0.000 0.667 21 A CB -1.378 17.495 19.000 -0.212 0.000 0.826 21 A HN 0.505 nan 8.150 nan 0.000 0.472 22 G N -1.062 107.681 108.800 -0.094 0.000 2.418 22 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 22 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 22 G C 1.491 176.383 174.900 -0.013 0.000 1.158 22 G CA 1.109 46.193 45.100 -0.026 0.000 0.771 22 G HN 0.728 nan 8.290 nan 0.000 0.545 23 E N -0.458 119.689 120.200 -0.088 0.000 2.106 23 E HA -0.106 4.244 4.350 0.001 0.000 0.192 23 E C 1.990 178.664 176.600 0.124 0.000 0.984 23 E CA 0.511 56.894 56.400 -0.030 0.000 0.806 23 E CB -0.285 29.357 29.700 -0.096 0.000 0.750 23 E HN 0.725 nan 8.360 nan 0.000 0.458 24 Y N -0.371 119.905 120.300 -0.041 0.000 2.263 24 Y HA -0.055 4.496 4.550 0.001 0.000 0.292 24 Y C 2.535 178.466 175.900 0.052 0.000 1.130 24 Y CA 0.315 58.404 58.100 -0.017 0.000 1.179 24 Y CB -0.033 38.399 38.460 -0.047 0.000 0.998 24 Y HN 0.209 nan 8.280 nan 0.000 0.532 25 G N -0.247 108.693 108.800 0.235 0.000 2.408 25 G HA2 -0.153 3.807 3.960 0.001 0.000 0.215 25 G HA3 -0.153 3.807 3.960 0.001 0.000 0.215 25 G C 1.821 176.795 174.900 0.123 0.000 1.156 25 G CA 0.724 45.935 45.100 0.184 0.000 0.793 25 G HN 0.410 nan 8.290 nan 0.000 0.535 26 A N 1.105 123.993 122.820 0.113 0.000 1.908 26 A HA -0.088 4.233 4.320 0.001 0.000 0.218 26 A C 2.128 179.746 177.584 0.056 0.000 1.181 26 A CA 2.132 54.221 52.037 0.086 0.000 0.627 26 A CB -0.515 18.527 19.000 0.070 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.445 27 E N -0.081 120.168 120.200 0.081 0.000 2.085 27 E HA -0.124 4.227 4.350 0.001 0.000 0.194 27 E C 2.051 178.660 176.600 0.015 0.000 0.994 27 E CA 1.327 57.770 56.400 0.070 0.000 0.801 27 E CB -0.320 29.468 29.700 0.146 0.000 0.743 27 E HN 0.519 nan 8.360 nan 0.000 0.453 28 A N 0.859 123.686 122.820 0.013 0.000 1.873 28 A HA -0.128 4.192 4.320 0.001 0.000 0.215 28 A C 2.229 179.727 177.584 -0.143 0.000 1.186 28 A CA 1.262 53.272 52.037 -0.044 0.000 0.616 28 A CB -0.723 18.276 19.000 -0.001 0.000 0.823 28 A HN 0.335 nan 8.150 nan 0.000 0.442 29 L N -0.672 120.442 121.223 -0.182 0.000 2.012 29 L HA -0.242 4.098 4.340 0.001 0.000 0.210 29 L C 2.711 179.171 176.870 -0.683 0.000 1.073 29 L CA 2.016 56.559 54.840 -0.496 0.000 0.748 29 L CB -0.466 41.393 42.059 -0.333 0.000 0.891 29 L HN 0.622 nan 8.230 nan 0.000 0.431 30 E N 0.274 120.356 120.200 -0.197 0.000 2.051 30 E HA -0.249 4.102 4.350 0.001 0.000 0.192 30 E C 2.358 178.941 176.600 -0.028 0.000 0.991 30 E CA 1.116 57.532 56.400 0.027 0.000 0.799 30 E CB 0.062 29.814 29.700 0.087 0.000 0.748 30 E HN 0.360 nan 8.360 nan 0.000 0.449 31 R N 0.088 120.544 120.500 -0.073 0.000 2.096 31 R HA -0.178 4.162 4.340 0.001 0.000 0.240 31 R C 2.599 178.846 176.300 -0.087 0.000 1.139 31 R CA 2.004 58.061 56.100 -0.072 0.000 0.952 31 R CB -0.435 29.817 30.300 -0.080 0.000 0.854 31 R HN 0.356 nan 8.270 nan 0.000 0.436 32 M N 0.003 119.521 119.600 -0.137 0.000 2.159 32 M HA -0.170 4.310 4.480 0.001 0.000 0.263 32 M C 1.309 177.598 176.300 -0.019 0.000 1.063 32 M CA 1.735 57.005 55.300 -0.050 0.000 1.110 32 M CB 0.016 32.492 32.600 -0.207 0.000 1.374 32 M HN 0.044 nan 8.290 nan 0.000 0.411 33 F N 0.288 120.246 119.950 0.013 0.000 2.206 33 F HA -0.076 4.451 4.527 0.001 0.000 0.298 33 F C 2.015 177.805 175.800 -0.017 0.000 1.090 33 F CA 1.006 59.004 58.000 -0.004 0.000 1.323 33 F CB -0.870 38.099 39.000 -0.052 0.000 1.028 33 F HN 0.111 nan 8.300 nan 0.000 0.492 34 L N -1.536 119.757 121.223 0.118 0.000 2.095 34 L HA -0.118 4.222 4.340 0.001 0.000 0.204 34 L C 2.431 179.241 176.870 -0.100 0.000 1.080 34 L CA 0.976 55.826 54.840 0.018 0.000 0.759 34 L CB -0.660 41.399 42.059 0.000 0.000 0.914 34 L HN -0.004 nan 8.230 nan 0.000 0.439 35 S N -0.889 114.665 115.700 -0.245 0.000 2.395 35 S HA 0.053 4.523 4.470 0.001 0.000 0.225 35 S C 0.370 174.479 174.600 -0.818 0.000 1.027 35 S CA 0.845 58.657 58.200 -0.646 0.000 0.965 35 S CB 0.053 62.642 63.200 -1.017 0.000 0.812 35 S HN 0.200 nan 8.310 nan 0.000 0.482 36 F N 0.622 120.608 119.950 0.060 0.000 2.686 36 F HA 0.381 4.908 4.527 0.001 0.000 0.365 36 F C -2.402 173.459 175.800 0.102 0.000 1.196 36 F CA -1.965 56.075 58.000 0.066 0.000 1.198 36 F CB 1.511 40.540 39.000 0.050 0.000 1.454 36 F HN -0.030 nan 8.300 nan 0.000 0.539 37 P HA -0.097 nan 4.420 nan 0.000 0.226 37 P C 1.635 179.046 177.300 0.186 0.000 1.153 37 P CA 1.083 64.285 63.100 0.171 0.000 0.777 37 P CB -0.130 31.627 31.700 0.095 0.000 0.794 38 T N -3.359 111.312 114.554 0.194 0.000 2.946 38 T HA -0.175 4.176 4.350 0.001 0.000 0.271 38 T C 1.636 176.489 174.700 0.255 0.000 1.104 38 T CA 1.910 64.115 62.100 0.176 0.000 1.114 38 T CB -1.668 67.294 68.868 0.158 0.000 0.867 38 T HN 0.263 nan 8.240 nan 0.000 0.513 39 T N -0.372 114.383 114.554 0.336 0.000 3.043 39 T HA 0.147 4.498 4.350 0.001 0.000 0.263 39 T C 1.796 176.851 174.700 0.592 0.000 1.094 39 T CA 0.257 62.640 62.100 0.471 0.000 1.127 39 T CB -0.297 68.787 68.868 0.360 0.000 0.905 39 T HN 0.389 nan 8.240 nan 0.000 0.490 40 K N 1.364 121.994 120.400 0.383 0.000 2.283 40 K HA -0.062 4.258 4.320 0.001 0.000 0.202 40 K C 2.635 179.331 176.600 0.160 0.000 1.048 40 K CA 1.589 57.977 56.287 0.169 0.000 0.948 40 K CB -0.393 32.092 32.500 -0.025 0.000 0.742 40 K HN 0.657 nan 8.250 nan 0.000 0.458 41 T N -1.872 112.758 114.554 0.127 0.000 2.962 41 T HA -0.140 4.210 4.350 0.001 0.000 0.270 41 T C 1.597 176.205 174.700 -0.153 0.000 1.088 41 T CA 0.783 62.853 62.100 -0.050 0.000 1.127 41 T CB -0.322 68.474 68.868 -0.121 0.000 0.883 41 T HN 0.181 nan 8.240 nan 0.000 0.493 42 Y N 0.271 120.522 120.300 -0.082 0.000 2.571 42 Y HA 0.312 4.863 4.550 0.001 0.000 0.294 42 Y C 0.441 175.949 175.900 -0.653 0.000 1.141 42 Y CA -0.088 57.813 58.100 -0.331 0.000 1.308 42 Y CB -0.119 38.087 38.460 -0.423 0.000 1.002 42 Y HN 0.256 nan 8.280 nan 0.000 0.551 43 F N 0.629 120.475 119.950 -0.173 0.000 2.438 43 F HA 0.332 4.860 4.527 0.001 0.000 0.315 43 F C -1.686 173.986 175.800 -0.213 0.000 1.258 43 F CA -2.781 54.954 58.000 -0.442 0.000 1.180 43 F CB 0.461 38.963 39.000 -0.829 0.000 1.412 43 F HN -0.102 nan 8.300 nan 0.000 0.544 44 P HA -0.178 nan 4.420 nan 0.000 0.218 44 P C 0.236 177.306 177.300 -0.383 0.000 1.146 44 P CA 1.768 64.733 63.100 -0.226 0.000 0.813 44 P CB 0.071 31.637 31.700 -0.224 0.000 0.778 45 H N -2.931 116.312 119.070 0.290 0.000 2.637 45 H HA 0.319 4.875 4.556 0.001 0.000 0.245 45 H C -0.173 175.341 175.328 0.311 0.000 1.190 45 H CA -0.485 55.702 56.048 0.232 0.000 0.934 45 H CB -0.572 29.263 29.762 0.121 0.000 1.950 45 H HN 0.036 nan 8.280 nan 0.000 0.614 46 F N 0.910 120.905 119.950 0.075 0.000 2.399 46 F HA 0.079 4.607 4.527 0.001 0.000 0.342 46 F C 0.918 176.697 175.800 -0.034 0.000 1.106 46 F CA -0.985 57.030 58.000 0.024 0.000 1.196 46 F CB 0.755 39.741 39.000 -0.024 0.000 1.163 46 F HN 0.170 nan 8.300 nan 0.000 0.547 47 D N 3.242 123.703 120.400 0.102 0.000 2.363 47 D HA 0.053 4.693 4.640 0.001 0.000 0.263 47 D C 0.030 176.349 176.300 0.031 0.000 1.258 47 D CA 0.141 54.167 54.000 0.043 0.000 0.907 47 D CB 0.856 41.665 40.800 0.015 0.000 1.107 47 D HN 0.284 nan 8.370 nan 0.000 0.495 48 L N 3.160 124.361 121.223 -0.036 0.000 2.769 48 L HA 0.126 4.466 4.340 0.001 0.000 0.240 48 L C 0.776 177.631 176.870 -0.025 0.000 1.163 48 L CA -0.026 54.735 54.840 -0.132 0.000 0.962 48 L CB -0.636 41.195 42.059 -0.381 0.000 1.258 48 L HN 0.355 nan 8.230 nan 0.000 0.513 49 S N -2.934 112.778 115.700 0.019 0.000 2.603 49 S HA 0.047 4.518 4.470 0.001 0.000 0.268 49 S C 1.466 176.127 174.600 0.101 0.000 1.317 49 S CA 0.052 58.290 58.200 0.064 0.000 1.012 49 S CB 0.709 63.943 63.200 0.058 0.000 0.926 49 S HN 0.450 nan 8.310 nan 0.000 0.539 50 H N 2.364 121.456 119.070 0.037 0.000 2.292 50 H HA -0.115 4.441 4.556 0.001 0.000 0.292 50 H C 2.066 177.422 175.328 0.045 0.000 1.100 50 H CA 2.617 58.692 56.048 0.044 0.000 1.238 50 H CB -0.905 28.877 29.762 0.033 0.000 1.355 50 H HN 0.784 nan 8.280 nan 0.000 0.484 51 G N -0.433 108.416 108.800 0.081 0.000 2.598 51 G HA2 -0.153 3.808 3.960 0.001 0.000 0.215 51 G HA3 -0.153 3.808 3.960 0.001 0.000 0.215 51 G C 0.509 175.402 174.900 -0.011 0.000 1.131 51 G CA 0.478 45.584 45.100 0.008 0.000 0.785 51 G HN 0.558 nan 8.290 nan 0.000 0.539 52 S N 0.297 116.001 115.700 0.006 0.000 2.810 52 S HA 0.173 4.644 4.470 0.001 0.000 0.329 52 S C 1.770 176.376 174.600 0.011 0.000 1.231 52 S CA 0.489 58.698 58.200 0.015 0.000 1.042 52 S CB 0.659 63.880 63.200 0.034 0.000 0.756 52 S HN 0.564 nan 8.310 nan 0.000 0.504 53 A N 5.019 127.841 122.820 0.003 0.000 1.930 53 A HA -0.055 4.265 4.320 0.001 0.000 0.215 53 A C 2.084 179.675 177.584 0.011 0.000 1.176 53 A CA 1.289 53.328 52.037 0.003 0.000 0.632 53 A CB -0.556 18.438 19.000 -0.009 0.000 0.819 53 A HN 0.972 nan 8.150 nan 0.000 0.445 54 Q N -0.219 119.570 119.800 -0.018 0.000 2.124 54 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 54 Q C 1.948 178.027 176.000 0.131 0.000 0.977 54 Q CA 1.628 57.400 55.803 -0.052 0.000 0.850 54 Q CB -0.508 28.058 28.738 -0.287 0.000 0.901 54 Q HN 0.435 nan 8.270 nan 0.000 0.429 55 V N 1.255 121.266 119.914 0.163 0.000 2.453 55 V HA -0.223 3.897 4.120 0.001 0.000 0.247 55 V C 2.245 178.447 176.094 0.179 0.000 1.048 55 V CA 1.737 64.166 62.300 0.216 0.000 1.049 55 V CB -0.427 31.496 31.823 0.167 0.000 0.672 55 V HN 0.277 nan 8.190 nan 0.000 0.457 56 K N 0.122 120.586 120.400 0.106 0.000 2.097 56 K HA -0.132 4.189 4.320 0.001 0.000 0.206 56 K C 2.148 178.804 176.600 0.094 0.000 1.049 56 K CA 1.469 57.802 56.287 0.075 0.000 0.933 56 K CB -0.545 31.974 32.500 0.030 0.000 0.717 56 K HN 0.517 nan 8.250 nan 0.000 0.442 57 G N -0.586 108.280 108.800 0.110 0.000 2.433 57 G HA2 -0.308 3.653 3.960 0.001 0.000 0.216 57 G HA3 -0.308 3.653 3.960 0.001 0.000 0.216 57 G C 1.279 176.279 174.900 0.167 0.000 1.186 57 G CA 1.311 46.479 45.100 0.114 0.000 0.779 57 G HN 0.424 nan 8.290 nan 0.000 0.543 58 H N 0.482 119.658 119.070 0.176 0.000 2.352 58 H HA -0.030 4.526 4.556 0.001 0.000 0.299 58 H C 2.733 178.161 175.328 0.166 0.000 1.097 58 H CA 1.965 58.146 56.048 0.222 0.000 1.311 58 H CB -0.374 29.596 29.762 0.347 0.000 1.377 58 H HN 0.297 nan 8.280 nan 0.000 0.504 59 G N -0.087 108.864 108.800 0.251 0.000 2.448 59 G HA2 -0.323 3.637 3.960 0.001 0.000 0.219 59 G HA3 -0.323 3.637 3.960 0.001 0.000 0.219 59 G C 1.694 176.662 174.900 0.113 0.000 1.127 59 G CA 1.020 46.221 45.100 0.169 0.000 0.766 59 G HN 0.363 nan 8.290 nan 0.000 0.552 60 K N 0.986 121.435 120.400 0.082 0.000 2.002 60 K HA -0.025 4.296 4.320 0.001 0.000 0.209 60 K C 2.405 179.034 176.600 0.048 0.000 1.048 60 K CA 1.555 57.874 56.287 0.053 0.000 0.930 60 K CB -0.347 32.172 32.500 0.032 0.000 0.714 60 K HN 0.249 nan 8.250 nan 0.000 0.438 61 K N -0.037 120.368 120.400 0.009 0.000 2.020 61 K HA -0.155 4.165 4.320 0.001 0.000 0.212 61 K C 2.038 178.633 176.600 -0.008 0.000 1.050 61 K CA 1.875 58.144 56.287 -0.031 0.000 0.929 61 K CB -0.431 31.986 32.500 -0.138 0.000 0.714 61 K HN -0.009 nan 8.250 nan 0.000 0.443 62 V N 1.329 121.237 119.914 -0.010 0.000 2.295 62 V HA -0.269 3.852 4.120 0.001 0.000 0.246 62 V C 2.401 178.574 176.094 0.132 0.000 1.049 62 V CA 2.061 64.395 62.300 0.058 0.000 1.024 62 V CB -0.788 31.100 31.823 0.107 0.000 0.648 62 V HN 0.407 nan 8.190 nan 0.000 0.447 63 A N -0.041 122.898 122.820 0.197 0.000 1.908 63 A HA -0.268 4.052 4.320 0.001 0.000 0.218 63 A C 1.957 179.757 177.584 0.361 0.000 1.181 63 A CA 2.101 54.353 52.037 0.359 0.000 0.627 63 A CB -0.659 18.515 19.000 0.290 0.000 0.818 63 A HN 0.549 nan 8.150 nan 0.000 0.445 64 D N -0.040 120.479 120.400 0.197 0.000 2.218 64 D HA -0.004 4.636 4.640 0.001 0.000 0.204 64 D C 2.126 178.505 176.300 0.132 0.000 0.976 64 D CA 1.288 55.383 54.000 0.158 0.000 0.853 64 D CB -0.318 40.533 40.800 0.085 0.000 0.939 64 D HN 0.456 nan 8.370 nan 0.000 0.481 65 A N 0.580 123.458 122.820 0.096 0.000 1.897 65 A HA -0.066 4.254 4.320 0.001 0.000 0.215 65 A C 2.294 179.897 177.584 0.032 0.000 1.181 65 A CA 0.683 52.746 52.037 0.043 0.000 0.620 65 A CB -0.649 18.362 19.000 0.018 0.000 0.821 65 A HN 0.209 nan 8.150 nan 0.000 0.443 66 L N -0.616 120.625 121.223 0.030 0.000 2.275 66 L HA -0.112 4.229 4.340 0.001 0.000 0.215 66 L C 2.550 179.349 176.870 -0.119 0.000 1.119 66 L CA 1.437 56.201 54.840 -0.127 0.000 0.790 66 L CB -0.865 40.926 42.059 -0.447 0.000 0.919 66 L HN 0.314 nan 8.230 nan 0.000 0.443 67 T N -0.868 113.834 114.554 0.246 0.000 2.809 67 T HA -0.156 4.195 4.350 0.001 0.000 0.260 67 T C 1.792 176.607 174.700 0.192 0.000 1.039 67 T CA 1.335 63.694 62.100 0.432 0.000 1.141 67 T CB -0.289 68.866 68.868 0.479 0.000 0.869 67 T HN 0.380 nan 8.240 nan 0.000 0.437 68 N N 1.145 119.911 118.700 0.110 0.000 2.104 68 N HA -0.150 4.590 4.740 0.001 0.000 0.190 68 N C 2.065 177.571 175.510 -0.006 0.000 1.024 68 N CA 1.380 54.434 53.050 0.006 0.000 0.853 68 N CB -0.141 38.302 38.487 -0.074 0.000 1.008 68 N HN 0.365 nan 8.380 nan 0.000 0.424 69 A N 0.669 123.509 122.820 0.034 0.000 1.929 69 A HA -0.006 4.314 4.320 0.001 0.000 0.216 69 A C 2.402 180.073 177.584 0.145 0.000 1.176 69 A CA 0.842 52.941 52.037 0.103 0.000 0.628 69 A CB -0.555 18.520 19.000 0.125 0.000 0.816 69 A HN 0.208 nan 8.150 nan 0.000 0.444 70 V N -0.126 119.803 119.914 0.026 0.000 2.490 70 V HA -0.241 3.880 4.120 0.001 0.000 0.250 70 V C 2.980 179.073 176.094 -0.002 0.000 1.061 70 V CA 1.824 64.021 62.300 -0.172 0.000 1.064 70 V CB -1.041 30.619 31.823 -0.271 0.000 0.670 70 V HN 0.606 nan 8.190 nan 0.000 0.461 71 A N -0.725 122.171 122.820 0.127 0.000 1.929 71 A HA -0.142 4.178 4.320 0.001 0.000 0.216 71 A C 1.445 179.185 177.584 0.259 0.000 1.176 71 A CA 1.311 53.477 52.037 0.215 0.000 0.628 71 A CB -0.464 18.725 19.000 0.315 0.000 0.816 71 A HN 0.679 nan 8.150 nan 0.000 0.444 72 H N -0.588 118.493 119.070 0.018 0.000 2.499 72 H HA 0.386 4.943 4.556 0.001 0.000 0.262 72 H C 1.236 176.578 175.328 0.023 0.000 1.363 72 H CA -0.388 55.671 56.048 0.019 0.000 1.072 72 H CB -0.334 29.442 29.762 0.023 0.000 1.602 72 H HN 0.116 nan 8.280 nan 0.000 0.526 73 V N -0.124 119.851 119.914 0.101 0.000 2.317 73 V HA -0.276 3.844 4.120 0.001 0.000 0.251 73 V C 1.367 177.502 176.094 0.069 0.000 1.065 73 V CA 2.208 64.552 62.300 0.072 0.000 1.049 73 V CB 0.007 31.833 31.823 0.005 0.000 0.651 73 V HN 0.595 nan 8.190 nan 0.000 0.450 74 D N -0.978 119.449 120.400 0.044 0.000 2.379 74 D HA 0.025 4.665 4.640 0.001 0.000 0.208 74 D C 0.837 177.158 176.300 0.034 0.000 1.065 74 D CA 0.524 54.541 54.000 0.029 0.000 0.848 74 D CB 0.312 41.117 40.800 0.007 0.000 0.949 74 D HN 0.512 nan 8.370 nan 0.000 0.509 75 D N 0.279 120.715 120.400 0.060 0.000 2.559 75 D HA 0.150 4.790 4.640 0.001 0.000 0.234 75 D C 1.528 177.890 176.300 0.104 0.000 1.226 75 D CA -0.108 53.938 54.000 0.076 0.000 0.830 75 D CB 0.135 40.984 40.800 0.081 0.000 1.028 75 D HN -0.121 nan 8.370 nan 0.000 0.492 76 M N 0.151 119.799 119.600 0.080 0.000 2.156 76 M HA 0.040 4.520 4.480 0.001 0.000 0.264 76 M C -0.988 175.322 176.300 0.018 0.000 1.067 76 M CA 1.283 56.620 55.300 0.062 0.000 1.131 76 M CB -0.468 32.170 32.600 0.063 0.000 1.368 76 M HN 0.005 nan 8.290 nan 0.000 0.416 77 P HA -0.126 nan 4.420 nan 0.000 0.219 77 P C 0.579 177.875 177.300 -0.006 0.000 1.146 77 P CA 1.256 64.348 63.100 -0.014 0.000 0.808 77 P CB -0.316 31.376 31.700 -0.014 0.000 0.779 78 N N -0.838 117.872 118.700 0.016 0.000 2.207 78 N HA -0.042 4.699 4.740 0.001 0.000 0.182 78 N C 1.717 177.240 175.510 0.021 0.000 1.020 78 N CA 1.147 54.211 53.050 0.024 0.000 0.858 78 N CB -0.398 38.115 38.487 0.044 0.000 0.991 78 N HN 0.040 nan 8.380 nan 0.000 0.427 79 A N 2.091 124.927 122.820 0.027 0.000 1.851 79 A HA -0.071 4.249 4.320 0.001 0.000 0.216 79 A C 1.888 179.442 177.584 -0.052 0.000 1.195 79 A CA 1.121 53.134 52.037 -0.039 0.000 0.622 79 A CB -0.905 18.036 19.000 -0.098 0.000 0.831 79 A HN 0.213 nan 8.150 nan 0.000 0.444 80 L N 0.357 121.555 121.223 -0.042 0.000 2.682 80 L HA 0.073 4.413 4.340 0.001 0.000 0.240 80 L C 1.957 178.809 176.870 -0.029 0.000 1.178 80 L CA -0.031 54.784 54.840 -0.042 0.000 0.970 80 L CB -0.300 41.722 42.059 -0.061 0.000 1.179 80 L HN 0.259 nan 8.230 nan 0.000 0.435 81 S N 0.658 116.345 115.700 -0.021 0.000 2.383 81 S HA -0.116 4.355 4.470 0.001 0.000 0.227 81 S C 2.157 176.753 174.600 -0.007 0.000 1.026 81 S CA 1.407 59.597 58.200 -0.018 0.000 0.981 81 S CB 0.101 63.293 63.200 -0.013 0.000 0.818 81 S HN 0.611 nan 8.310 nan 0.000 0.472 82 A N 0.400 123.223 122.820 0.005 0.000 2.072 82 A HA 0.274 4.594 4.320 0.001 0.000 0.216 82 A C 1.953 179.568 177.584 0.052 0.000 1.156 82 A CA 0.363 52.412 52.037 0.020 0.000 0.701 82 A CB -0.318 18.694 19.000 0.019 0.000 0.816 82 A HN 0.439 nan 8.150 nan 0.000 0.458 83 L N 0.417 121.680 121.223 0.066 0.000 2.056 83 L HA -0.136 4.204 4.340 0.001 0.000 0.207 83 L C 2.631 179.622 176.870 0.201 0.000 1.078 83 L CA 1.525 56.460 54.840 0.160 0.000 0.749 83 L CB -0.303 41.821 42.059 0.109 0.000 0.901 83 L HN 0.517 nan 8.230 nan 0.000 0.433 84 S N -1.721 114.010 115.700 0.052 0.000 2.584 84 S HA -0.142 4.329 4.470 0.001 0.000 0.240 84 S C 0.943 175.543 174.600 -0.000 0.000 0.975 84 S CA 1.160 59.353 58.200 -0.011 0.000 0.949 84 S CB -0.277 62.873 63.200 -0.082 0.000 0.761 84 S HN 0.452 nan 8.310 nan 0.000 0.536 85 D N 0.032 120.458 120.400 0.044 0.000 2.422 85 D HA 0.243 4.884 4.640 0.001 0.000 0.218 85 D C 1.506 177.851 176.300 0.076 0.000 1.047 85 D CA -0.082 53.943 54.000 0.042 0.000 0.885 85 D CB 0.026 40.837 40.800 0.018 0.000 1.035 85 D HN 0.210 nan 8.370 nan 0.000 0.502 86 L N 0.119 121.382 121.223 0.066 0.000 2.044 86 L HA -0.036 4.305 4.340 0.001 0.000 0.205 86 L C 1.554 178.396 176.870 -0.046 0.000 1.075 86 L CA 2.058 56.891 54.840 -0.012 0.000 0.747 86 L CB -0.344 41.664 42.059 -0.085 0.000 0.903 86 L HN 0.072 nan 8.230 nan 0.000 0.435 87 H N -1.217 117.894 119.070 0.069 0.000 2.436 87 H HA 0.159 4.716 4.556 0.001 0.000 0.294 87 H C 1.997 177.379 175.328 0.090 0.000 1.048 87 H CA 1.244 57.368 56.048 0.126 0.000 1.353 87 H CB -0.010 29.901 29.762 0.247 0.000 1.414 87 H HN 0.481 nan 8.280 nan 0.000 0.536 88 A N -0.678 122.175 122.820 0.056 0.000 1.924 88 A HA -0.036 4.284 4.320 0.001 0.000 0.211 88 A C 1.849 179.383 177.584 -0.083 0.000 1.198 88 A CA 1.129 53.019 52.037 -0.244 0.000 0.657 88 A CB -0.259 18.424 19.000 -0.528 0.000 0.852 88 A HN 0.424 nan 8.150 nan 0.000 0.454 89 H N -0.258 118.768 119.070 -0.073 0.000 2.361 89 H HA 0.197 4.754 4.556 0.001 0.000 0.308 89 H C 1.989 177.329 175.328 0.020 0.000 1.053 89 H CA 1.685 57.724 56.048 -0.015 0.000 1.377 89 H CB 0.111 29.860 29.762 -0.021 0.000 1.434 89 H HN 0.295 nan 8.280 nan 0.000 0.548 90 K N 0.111 120.514 120.400 0.004 0.000 1.974 90 K HA -0.035 4.285 4.320 0.001 0.000 0.211 90 K C 2.293 178.861 176.600 -0.053 0.000 1.039 90 K CA 1.323 57.582 56.287 -0.048 0.000 0.947 90 K CB -0.388 32.114 32.500 0.002 0.000 0.735 90 K HN 0.165 nan 8.250 nan 0.000 0.441 91 L N 0.516 121.722 121.223 -0.028 0.000 2.012 91 L HA -0.127 4.213 4.340 0.001 0.000 0.210 91 L C 0.506 177.431 176.870 0.093 0.000 1.073 91 L CA 0.910 55.754 54.840 0.007 0.000 0.748 91 L CB -0.301 41.738 42.059 -0.034 0.000 0.891 91 L HN 0.326 nan 8.230 nan 0.000 0.431 92 R N -0.672 119.915 120.500 0.144 0.000 3.155 92 R HA -0.085 4.256 4.340 0.001 0.000 0.267 92 R C -0.991 175.512 176.300 0.338 0.000 1.078 92 R CA 0.017 56.252 56.100 0.226 0.000 0.712 92 R CB -2.305 28.068 30.300 0.121 0.000 1.287 92 R HN 0.118 nan 8.270 nan 0.000 0.395 93 V N 1.576 121.716 119.914 0.376 0.000 2.470 93 V HA 0.023 4.143 4.120 0.001 0.000 0.276 93 V C 1.156 177.487 176.094 0.395 0.000 1.040 93 V CA -0.233 62.263 62.300 0.326 0.000 1.008 93 V CB 1.150 33.048 31.823 0.126 0.000 0.990 93 V HN 0.139 nan 8.190 nan 0.000 0.477 94 D N 7.683 128.257 120.400 0.290 0.000 2.472 94 D HA 0.051 4.691 4.640 0.001 0.000 0.248 94 D C -1.381 175.068 176.300 0.248 0.000 1.174 94 D CA -1.576 52.552 54.000 0.213 0.000 0.883 94 D CB 1.788 42.686 40.800 0.164 0.000 1.149 94 D HN 0.250 nan 8.370 nan 0.000 0.488 95 P HA -0.181 nan 4.420 nan 0.000 0.218 95 P C 1.620 179.056 177.300 0.226 0.000 1.146 95 P CA 0.383 63.688 63.100 0.342 0.000 0.813 95 P CB 0.217 32.015 31.700 0.162 0.000 0.778 96 V N 0.266 120.238 119.914 0.098 0.000 2.324 96 V HA -0.345 3.775 4.120 0.001 0.000 0.250 96 V C 1.679 177.749 176.094 -0.040 0.000 1.060 96 V CA 2.439 64.747 62.300 0.014 0.000 1.042 96 V CB -1.263 30.549 31.823 -0.018 0.000 0.650 96 V HN 0.158 nan 8.190 nan 0.000 0.450 97 N N -0.800 117.859 118.700 -0.068 0.000 2.289 97 N HA -0.118 4.622 4.740 0.001 0.000 0.184 97 N C 1.637 176.964 175.510 -0.304 0.000 1.016 97 N CA 1.553 54.463 53.050 -0.233 0.000 0.872 97 N CB -0.284 37.995 38.487 -0.347 0.000 0.973 97 N HN 0.551 nan 8.380 nan 0.000 0.433 98 F N 1.401 121.295 119.950 -0.093 0.000 2.186 98 F HA -0.026 4.502 4.527 0.001 0.000 0.299 98 F C 2.163 177.906 175.800 -0.094 0.000 1.090 98 F CA 0.946 58.887 58.000 -0.098 0.000 1.307 98 F CB -0.136 38.807 39.000 -0.094 0.000 1.019 98 F HN -0.110 nan 8.300 nan 0.000 0.489 99 K N -0.214 120.234 120.400 0.079 0.000 2.097 99 K HA -0.155 4.165 4.320 0.001 0.000 0.206 99 K C 1.872 178.436 176.600 -0.061 0.000 1.049 99 K CA 0.973 57.260 56.287 0.001 0.000 0.933 99 K CB -0.383 32.101 32.500 -0.027 0.000 0.717 99 K HN 0.097 nan 8.250 nan 0.000 0.442 100 L N 0.480 121.603 121.223 -0.166 0.000 2.046 100 L HA -0.151 4.189 4.340 0.001 0.000 0.208 100 L C 2.104 178.933 176.870 -0.068 0.000 1.077 100 L CA 1.366 56.047 54.840 -0.266 0.000 0.747 100 L CB -0.698 41.086 42.059 -0.459 0.000 0.896 100 L HN 0.161 nan 8.230 nan 0.000 0.432 101 L N -1.464 119.705 121.223 -0.089 0.000 2.131 101 L HA -0.067 4.273 4.340 0.001 0.000 0.206 101 L C 2.507 179.369 176.870 -0.014 0.000 1.087 101 L CA 1.370 56.169 54.840 -0.068 0.000 0.767 101 L CB -0.695 41.288 42.059 -0.126 0.000 0.917 101 L HN 0.179 nan 8.230 nan 0.000 0.441 102 S N -1.018 114.687 115.700 0.009 0.000 2.359 102 S HA -0.301 4.169 4.470 0.001 0.000 0.223 102 S C 1.979 176.624 174.600 0.076 0.000 1.039 102 S CA 1.549 59.766 58.200 0.029 0.000 1.042 102 S CB -0.820 62.397 63.200 0.029 0.000 0.915 102 S HN 0.669 nan 8.310 nan 0.000 0.439 103 H N 0.325 119.404 119.070 0.015 0.000 2.353 103 H HA -0.161 4.395 4.556 0.001 0.000 0.298 103 H C 2.006 177.361 175.328 0.045 0.000 1.103 103 H CA 1.878 57.954 56.048 0.048 0.000 1.293 103 H CB -0.365 29.434 29.762 0.063 0.000 1.372 103 H HN 0.417 nan 8.280 nan 0.000 0.501 104 C N 0.974 120.217 119.300 -0.095 0.000 2.435 104 C HA -0.077 4.383 4.460 0.001 0.000 0.279 104 C C 2.922 177.836 174.990 -0.127 0.000 1.321 104 C CA -0.045 58.877 59.018 -0.160 0.000 1.752 104 C CB -0.919 26.793 27.740 -0.048 0.000 1.959 104 C HN 0.504 nan 8.230 nan 0.000 0.500 105 L N 0.748 121.939 121.223 -0.053 0.000 1.976 105 L HA -0.127 4.213 4.340 0.001 0.000 0.209 105 L C 2.489 179.343 176.870 -0.027 0.000 1.071 105 L CA 1.920 56.764 54.840 0.007 0.000 0.746 105 L CB -1.718 40.379 42.059 0.064 0.000 0.890 105 L HN 0.354 nan 8.230 nan 0.000 0.432 106 L N -0.900 120.309 121.223 -0.023 0.000 2.021 106 L HA -0.274 4.066 4.340 0.001 0.000 0.215 106 L C 2.605 179.304 176.870 -0.285 0.000 1.074 106 L CA 1.036 55.849 54.840 -0.045 0.000 0.760 106 L CB -0.905 41.174 42.059 0.033 0.000 0.889 106 L HN 0.099 nan 8.230 nan 0.000 0.433 107 V N -0.519 119.200 119.914 -0.325 0.000 2.332 107 V HA -0.281 3.839 4.120 0.001 0.000 0.248 107 V C 2.543 178.423 176.094 -0.357 0.000 1.055 107 V CA 2.386 64.459 62.300 -0.378 0.000 1.038 107 V CB -0.850 30.745 31.823 -0.378 0.000 0.651 107 V HN 0.516 nan 8.190 nan 0.000 0.450 108 T N 0.346 114.744 114.554 -0.261 0.000 2.737 108 T HA -0.111 4.239 4.350 0.001 0.000 0.265 108 T C 1.892 176.404 174.700 -0.313 0.000 1.038 108 T CA 1.222 63.188 62.100 -0.222 0.000 1.144 108 T CB -0.322 68.491 68.868 -0.091 0.000 0.866 108 T HN 0.162 nan 8.240 nan 0.000 0.434 109 L N 1.565 122.630 121.223 -0.264 0.000 2.013 109 L HA -0.073 4.267 4.340 0.001 0.000 0.212 109 L C 2.868 179.480 176.870 -0.430 0.000 1.073 109 L CA 1.769 56.465 54.840 -0.241 0.000 0.753 109 L CB -1.535 40.530 42.059 0.011 0.000 0.890 109 L HN 0.279 nan 8.230 nan 0.000 0.432 110 A N -1.038 121.276 122.820 -0.843 0.000 1.933 110 A HA -0.082 4.239 4.320 0.001 0.000 0.218 110 A C 2.425 179.689 177.584 -0.534 0.000 1.175 110 A CA 1.717 53.090 52.037 -1.106 0.000 0.628 110 A CB -0.719 17.369 19.000 -1.521 0.000 0.814 110 A HN 0.399 nan 8.150 nan 0.000 0.444 111 A N -2.128 120.408 122.820 -0.474 0.000 2.016 111 A HA -0.019 4.302 4.320 0.001 0.000 0.217 111 A C 2.000 179.293 177.584 -0.485 0.000 1.162 111 A CA 1.242 53.015 52.037 -0.440 0.000 0.662 111 A CB -0.522 18.192 19.000 -0.477 0.000 0.812 111 A HN 0.611 nan 8.150 nan 0.000 0.450 112 H N -1.292 117.564 119.070 -0.357 0.000 2.516 112 H HA 0.311 4.867 4.556 0.001 0.000 0.284 112 H C 0.071 175.264 175.328 -0.226 0.000 0.999 112 H CA 0.630 56.464 56.048 -0.357 0.000 1.303 112 H CB 0.345 29.633 29.762 -0.789 0.000 1.452 112 H HN 0.297 nan 8.280 nan 0.000 0.530 113 L N 1.956 123.125 121.223 -0.091 0.000 2.784 113 L HA 0.212 4.552 4.340 0.001 0.000 0.241 113 L C -1.781 175.110 176.870 0.035 0.000 1.352 113 L CA -1.451 53.387 54.840 -0.004 0.000 0.911 113 L CB 1.533 43.618 42.059 0.045 0.000 1.227 113 L HN -0.092 nan 8.230 nan 0.000 0.501 114 P HA -0.319 nan 4.420 nan 0.000 0.216 114 P C 1.652 179.013 177.300 0.101 0.000 1.167 114 P CA 2.071 65.200 63.100 0.047 0.000 0.933 114 P CB 0.346 32.055 31.700 0.015 0.000 0.793 115 A N -1.063 121.800 122.820 0.071 0.000 2.019 115 A HA -0.207 4.114 4.320 0.001 0.000 0.219 115 A C 2.034 179.668 177.584 0.083 0.000 1.164 115 A CA 1.823 53.900 52.037 0.067 0.000 0.644 115 A CB -1.018 18.010 19.000 0.046 0.000 0.805 115 A HN 0.148 nan 8.150 nan 0.000 0.449 116 E N -1.714 118.550 120.200 0.106 0.000 2.318 116 E HA 0.141 4.492 4.350 0.001 0.000 0.193 116 E C 0.022 176.713 176.600 0.152 0.000 0.998 116 E CA 0.028 56.496 56.400 0.114 0.000 0.859 116 E CB -0.057 29.712 29.700 0.115 0.000 0.812 116 E HN 0.529 nan 8.360 nan 0.000 0.492 117 F N 2.300 122.265 119.950 0.025 0.000 2.499 117 F HA 0.185 4.713 4.527 0.000 0.000 0.353 117 F C 0.027 175.858 175.800 0.051 0.000 1.196 117 F CA -0.475 57.541 58.000 0.028 0.000 1.244 117 F CB -0.132 38.862 39.000 -0.011 0.000 1.577 117 F HN -0.218 nan 8.300 nan 0.000 0.614 118 T N 2.549 117.020 114.554 -0.138 0.000 2.944 118 T HA 0.404 4.754 4.350 0.001 0.000 0.284 118 T C -1.805 172.784 174.700 -0.185 0.000 1.010 118 T CA -2.080 59.961 62.100 -0.099 0.000 1.025 118 T CB 1.594 70.441 68.868 -0.035 0.000 1.079 118 T HN 0.085 nan 8.240 nan 0.000 0.516 119 P HA -0.267 nan 4.420 nan 0.000 0.216 119 P C 1.726 178.955 177.300 -0.119 0.000 1.167 119 P CA 2.310 65.348 63.100 -0.104 0.000 0.933 119 P CB -0.454 31.210 31.700 -0.061 0.000 0.793 120 A N -1.248 121.523 122.820 -0.082 0.000 1.940 120 A HA -0.162 4.158 4.320 0.001 0.000 0.219 120 A C 2.379 179.926 177.584 -0.062 0.000 1.176 120 A CA 2.088 54.088 52.037 -0.062 0.000 0.631 120 A CB -1.573 17.404 19.000 -0.038 0.000 0.814 120 A HN 0.102 nan 8.150 nan 0.000 0.446 121 V N -1.002 118.857 119.914 -0.092 0.000 2.407 121 V HA -0.211 3.909 4.120 0.001 0.000 0.245 121 V C 2.274 178.295 176.094 -0.122 0.000 1.041 121 V CA 1.963 64.213 62.300 -0.083 0.000 1.040 121 V CB -1.076 30.710 31.823 -0.061 0.000 0.671 121 V HN 0.848 nan 8.190 nan 0.000 0.455 122 H N 0.807 119.572 119.070 -0.510 0.000 2.255 122 H HA -0.323 4.233 4.556 0.001 0.000 0.290 122 H C 2.271 177.494 175.328 -0.174 0.000 1.087 122 H CA 2.258 57.964 56.048 -0.570 0.000 1.213 122 H CB -0.093 29.240 29.762 -0.716 0.000 1.349 122 H HN 0.386 nan 8.280 nan 0.000 0.487 123 A N -0.077 122.759 122.820 0.027 0.000 1.917 123 A HA -0.249 4.071 4.320 0.001 0.000 0.219 123 A C 2.597 180.210 177.584 0.048 0.000 1.182 123 A CA 2.301 54.333 52.037 -0.008 0.000 0.633 123 A CB -0.916 18.043 19.000 -0.068 0.000 0.819 123 A HN 0.574 nan 8.150 nan 0.000 0.448 124 S N -0.348 115.376 115.700 0.038 0.000 2.368 124 S HA -0.034 4.436 4.470 0.001 0.000 0.224 124 S C 1.813 176.477 174.600 0.108 0.000 1.029 124 S CA 1.348 59.580 58.200 0.053 0.000 0.988 124 S CB -0.431 62.785 63.200 0.027 0.000 0.838 124 S HN 0.477 nan 8.310 nan 0.000 0.462 125 L N 1.272 122.575 121.223 0.133 0.000 2.141 125 L HA -0.135 4.206 4.340 0.001 0.000 0.209 125 L C 2.301 179.298 176.870 0.211 0.000 1.094 125 L CA 1.186 56.154 54.840 0.214 0.000 0.763 125 L CB -0.479 41.710 42.059 0.218 0.000 0.908 125 L HN 0.246 nan 8.230 nan 0.000 0.437 126 D N -0.077 120.430 120.400 0.177 0.000 2.123 126 D HA -0.203 4.437 4.640 0.001 0.000 0.196 126 D C 2.204 178.559 176.300 0.091 0.000 0.992 126 D CA 1.245 55.334 54.000 0.148 0.000 0.833 126 D CB 0.224 41.130 40.800 0.177 0.000 0.954 126 D HN 0.067 nan 8.370 nan 0.000 0.455 127 K N -0.478 119.982 120.400 0.100 0.000 2.025 127 K HA -0.122 4.198 4.320 0.001 0.000 0.207 127 K C 2.162 178.810 176.600 0.081 0.000 1.049 127 K CA 0.682 57.014 56.287 0.074 0.000 0.933 127 K CB -0.599 31.945 32.500 0.075 0.000 0.714 127 K HN 0.259 nan 8.250 nan 0.000 0.438 128 F N 2.481 122.421 119.950 -0.015 0.000 2.069 128 F HA -0.192 4.336 4.527 0.001 0.000 0.298 128 F C 1.972 177.738 175.800 -0.057 0.000 1.113 128 F CA 1.315 59.290 58.000 -0.042 0.000 1.214 128 F CB -0.610 38.358 39.000 -0.055 0.000 0.978 128 F HN -0.123 nan 8.300 nan 0.000 0.474 129 L N 0.367 121.311 121.223 -0.465 0.000 2.012 129 L HA -0.221 4.120 4.340 0.001 0.000 0.210 129 L C 2.872 179.566 176.870 -0.294 0.000 1.073 129 L CA 1.379 55.921 54.840 -0.498 0.000 0.748 129 L CB -1.337 40.594 42.059 -0.214 0.000 0.891 129 L HN 0.298 nan 8.230 nan 0.000 0.431 130 A N -0.497 122.234 122.820 -0.149 0.000 1.986 130 A HA -0.214 4.106 4.320 0.001 0.000 0.220 130 A C 2.460 179.965 177.584 -0.132 0.000 1.171 130 A CA 2.263 54.241 52.037 -0.099 0.000 0.640 130 A CB -0.536 18.439 19.000 -0.040 0.000 0.811 130 A HN 0.477 nan 8.150 nan 0.000 0.451 131 S N -0.610 114.998 115.700 -0.153 0.000 2.362 131 S HA -0.064 4.407 4.470 0.001 0.000 0.221 131 S C 1.830 176.312 174.600 -0.196 0.000 1.032 131 S CA 1.037 59.158 58.200 -0.131 0.000 0.973 131 S CB -0.584 62.583 63.200 -0.056 0.000 0.849 131 S HN 0.301 nan 8.310 nan 0.000 0.465 132 V N 2.500 122.223 119.914 -0.319 0.000 2.287 132 V HA -0.213 3.907 4.120 0.001 0.000 0.248 132 V C 2.531 178.445 176.094 -0.301 0.000 1.053 132 V CA 2.094 64.197 62.300 -0.328 0.000 1.027 132 V CB -1.010 30.523 31.823 -0.483 0.000 0.646 132 V HN 0.461 nan 8.190 nan 0.000 0.447 133 S N -0.368 115.162 115.700 -0.283 0.000 2.359 133 S HA -0.240 4.230 4.470 0.001 0.000 0.224 133 S C 2.042 176.391 174.600 -0.417 0.000 1.035 133 S CA 2.035 60.027 58.200 -0.346 0.000 1.018 133 S CB -0.587 62.523 63.200 -0.149 0.000 0.876 133 S HN 0.710 nan 8.310 nan 0.000 0.448 134 T N 2.334 116.736 114.554 -0.253 0.000 2.684 134 T HA -0.095 4.255 4.350 0.001 0.000 0.267 134 T C 1.950 176.523 174.700 -0.212 0.000 1.036 134 T CA 1.446 63.429 62.100 -0.196 0.000 1.148 134 T CB -0.586 68.211 68.868 -0.119 0.000 0.863 134 T HN 0.209 nan 8.240 nan 0.000 0.436 135 V N 1.580 121.371 119.914 -0.206 0.000 2.407 135 V HA -0.101 4.019 4.120 0.001 0.000 0.248 135 V C 2.487 178.438 176.094 -0.238 0.000 1.055 135 V CA 1.220 63.412 62.300 -0.181 0.000 1.049 135 V CB -0.604 31.136 31.823 -0.139 0.000 0.662 135 V HN 0.419 nan 8.190 nan 0.000 0.455 136 L N 0.710 121.713 121.223 -0.366 0.000 2.217 136 L HA -0.065 4.275 4.340 0.001 0.000 0.211 136 L C 2.482 179.045 176.870 -0.513 0.000 1.107 136 L CA 2.391 56.956 54.840 -0.458 0.000 0.783 136 L CB -1.359 40.303 42.059 -0.661 0.000 0.919 136 L HN 0.651 nan 8.230 nan 0.000 0.442 137 T N -4.942 109.289 114.554 -0.539 0.000 3.044 137 T HA -0.028 4.322 4.350 0.001 0.000 0.250 137 T C 1.916 176.489 174.700 -0.211 0.000 1.081 137 T CA 0.632 62.528 62.100 -0.339 0.000 1.040 137 T CB -0.072 68.676 68.868 -0.201 0.000 0.962 137 T HN 0.304 nan 8.240 nan 0.000 0.506 138 S N 2.337 117.920 115.700 -0.194 0.000 2.441 138 S HA -0.157 4.314 4.470 0.001 0.000 0.242 138 S C 1.643 176.181 174.600 -0.104 0.000 1.018 138 S CA 0.699 58.831 58.200 -0.114 0.000 0.988 138 S CB -0.572 62.563 63.200 -0.108 0.000 0.778 138 S HN 0.400 nan 8.310 nan 0.000 0.498 139 K N 0.792 121.062 120.400 -0.217 0.000 2.437 139 K HA 0.140 4.461 4.320 0.001 0.000 0.198 139 K C -0.256 176.247 176.600 -0.161 0.000 1.024 139 K CA 0.119 56.295 56.287 -0.184 0.000 1.148 139 K CB 0.012 32.405 32.500 -0.179 0.000 0.860 139 K HN 0.842 nan 8.250 nan 0.000 0.515 140 Y N -0.440 119.869 120.300 0.014 0.000 2.716 140 Y HA 0.478 5.028 4.550 0.001 0.000 0.260 140 Y C -0.172 175.730 175.900 0.003 0.000 1.141 140 Y CA -2.003 56.110 58.100 0.020 0.000 1.168 140 Y CB -0.392 38.088 38.460 0.034 0.000 1.189 140 Y HN -0.172 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.597 120.500 0.162 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.156 56.100 0.094 0.000 0.921 141 R CB 0.000 30.339 30.300 0.065 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535