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 2hbe_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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.281 123.521 121.223 0.029 0.000 3.089 2 L HA -0.157 4.184 4.340 0.001 0.000 0.511 2 L C 0.520 177.403 176.870 0.021 0.000 1.002 2 L CA 0.713 55.575 54.840 0.037 0.000 1.246 2 L CB -0.574 41.521 42.059 0.059 0.000 1.087 2 L HN 0.708 nan 8.230 nan 0.000 0.591 3 S N 3.426 119.136 115.700 0.016 0.000 2.661 3 S HA 0.514 4.984 4.470 0.001 0.000 0.265 3 S C -1.568 173.034 174.600 0.005 0.000 1.225 3 S CA -0.758 57.447 58.200 0.008 0.000 0.986 3 S CB 1.399 64.602 63.200 0.005 0.000 1.008 3 S HN 0.506 nan 8.310 nan 0.000 0.565 4 P HA 0.069 nan 4.420 nan 0.000 0.217 4 P C 1.551 178.848 177.300 -0.005 0.000 1.151 4 P CA 1.685 64.783 63.100 -0.004 0.000 0.828 4 P CB -0.381 31.316 31.700 -0.004 0.000 0.788 5 A N 0.510 123.328 122.820 -0.003 0.000 1.883 5 A HA -0.226 4.095 4.320 0.001 0.000 0.217 5 A C 2.014 179.596 177.584 -0.003 0.000 1.186 5 A CA 2.105 54.140 52.037 -0.004 0.000 0.624 5 A CB -1.438 17.560 19.000 -0.004 0.000 0.822 5 A HN 0.111 nan 8.150 nan 0.000 0.444 6 D N -0.315 120.086 120.400 0.002 0.000 2.117 6 D HA -0.143 4.498 4.640 0.001 0.000 0.197 6 D C 1.880 178.173 176.300 -0.012 0.000 0.987 6 D CA 1.552 55.557 54.000 0.008 0.000 0.829 6 D CB -0.279 40.539 40.800 0.030 0.000 0.961 6 D HN 0.392 nan 8.370 nan 0.000 0.460 7 K N 0.238 120.628 120.400 -0.018 0.000 2.044 7 K HA -0.103 4.218 4.320 0.001 0.000 0.210 7 K C 2.229 178.797 176.600 -0.052 0.000 1.049 7 K CA 1.449 57.708 56.287 -0.046 0.000 0.927 7 K CB -0.315 32.165 32.500 -0.033 0.000 0.713 7 K HN 0.012 nan 8.250 nan 0.000 0.443 8 T N 0.400 114.937 114.554 -0.027 0.000 2.708 8 T HA -0.126 4.224 4.350 0.001 0.000 0.266 8 T C 1.474 176.167 174.700 -0.012 0.000 1.037 8 T CA 1.748 63.838 62.100 -0.017 0.000 1.146 8 T CB -0.410 68.453 68.868 -0.008 0.000 0.865 8 T HN 0.347 nan 8.240 nan 0.000 0.435 9 N N 0.318 119.012 118.700 -0.010 0.000 2.084 9 N HA -0.091 4.649 4.740 0.001 0.000 0.190 9 N C 1.892 177.405 175.510 0.006 0.000 1.030 9 N CA 1.033 54.086 53.050 0.005 0.000 0.849 9 N CB -0.224 38.267 38.487 0.007 0.000 1.012 9 N HN 0.103 nan 8.380 nan 0.000 0.423 10 V N 1.339 121.223 119.914 -0.050 0.000 2.332 10 V HA -0.240 3.881 4.120 0.001 0.000 0.248 10 V C 1.951 178.017 176.094 -0.047 0.000 1.055 10 V CA 1.676 63.900 62.300 -0.127 0.000 1.038 10 V CB -0.391 31.173 31.823 -0.432 0.000 0.651 10 V HN 0.259 nan 8.190 nan 0.000 0.450 11 K N 0.156 120.527 120.400 -0.048 0.000 2.148 11 K HA -0.025 4.296 4.320 0.001 0.000 0.204 11 K C 2.263 178.912 176.600 0.081 0.000 1.050 11 K CA 1.298 57.600 56.287 0.025 0.000 0.942 11 K CB -0.454 32.040 32.500 -0.010 0.000 0.724 11 K HN 0.480 nan 8.250 nan 0.000 0.446 12 A N 1.308 124.161 122.820 0.054 0.000 1.858 12 A HA -0.127 4.193 4.320 0.001 0.000 0.216 12 A C 2.382 180.018 177.584 0.086 0.000 1.190 12 A CA 1.933 54.005 52.037 0.058 0.000 0.617 12 A CB -0.978 18.047 19.000 0.042 0.000 0.827 12 A HN 0.311 nan 8.150 nan 0.000 0.443 13 A N -1.612 121.279 122.820 0.119 0.000 1.902 13 A HA -0.190 4.130 4.320 0.001 0.000 0.217 13 A C 2.165 179.844 177.584 0.159 0.000 1.181 13 A CA 1.322 53.453 52.037 0.157 0.000 0.623 13 A CB -0.939 18.191 19.000 0.215 0.000 0.818 13 A HN 0.801 nan 8.150 nan 0.000 0.443 14 W N 0.306 121.609 121.300 0.006 0.000 2.333 14 W HA -0.184 4.476 4.660 0.000 0.000 0.316 14 W C 2.390 178.918 176.519 0.016 0.000 1.215 14 W CA 1.663 59.013 57.345 0.008 0.000 1.278 14 W CB -0.642 28.788 29.460 -0.050 0.000 1.154 14 W HN 0.433 nan 8.180 nan 0.000 0.486 15 G N 0.502 109.342 108.800 0.066 0.000 2.469 15 G HA2 -0.343 3.618 3.960 0.001 0.000 0.219 15 G HA3 -0.343 3.618 3.960 0.001 0.000 0.219 15 G C 1.432 176.293 174.900 -0.066 0.000 1.150 15 G CA 1.467 46.562 45.100 -0.007 0.000 0.763 15 G HN 0.143 nan 8.290 nan 0.000 0.561 16 K N -0.161 120.217 120.400 -0.037 0.000 2.097 16 K HA 0.052 4.372 4.320 0.001 0.000 0.206 16 K C 2.586 179.148 176.600 -0.063 0.000 1.049 16 K CA 0.559 56.833 56.287 -0.022 0.000 0.933 16 K CB -0.555 31.960 32.500 0.026 0.000 0.717 16 K HN 0.195 nan 8.250 nan 0.000 0.442 17 V N -0.243 119.569 119.914 -0.170 0.000 2.407 17 V HA -0.114 4.006 4.120 0.001 0.000 0.248 17 V C 1.452 177.348 176.094 -0.330 0.000 1.055 17 V CA 1.516 63.668 62.300 -0.247 0.000 1.049 17 V CB -1.073 30.412 31.823 -0.564 0.000 0.662 17 V HN 0.685 nan 8.190 nan 0.000 0.455 18 G N -0.197 108.400 108.800 -0.338 0.000 2.564 18 G HA2 -0.245 3.715 3.960 0.001 0.000 0.273 18 G HA3 -0.245 3.715 3.960 0.001 0.000 0.273 18 G C 0.809 175.534 174.900 -0.292 0.000 1.242 18 G CA 0.186 45.139 45.100 -0.245 0.000 0.951 18 G HN 1.226 nan 8.290 nan 0.000 0.564 19 A N -0.968 121.686 122.820 -0.277 0.000 2.255 19 A HA 0.229 4.550 4.320 0.001 0.000 0.206 19 A C 1.479 178.796 177.584 -0.445 0.000 1.193 19 A CA 1.688 53.538 52.037 -0.312 0.000 0.794 19 A CB -0.459 18.365 19.000 -0.292 0.000 0.794 19 A HN 0.680 nan 8.150 nan 0.000 0.481 20 H N -1.101 117.697 119.070 -0.452 0.000 2.529 20 H HA 0.322 4.878 4.556 0.001 0.000 0.277 20 H C 2.015 176.780 175.328 -0.937 0.000 1.004 20 H CA 0.588 56.218 56.048 -0.697 0.000 1.167 20 H CB 0.143 29.337 29.762 -0.946 0.000 1.445 20 H HN 0.562 nan 8.280 nan 0.000 0.554 21 A N 0.517 123.026 122.820 -0.519 0.000 1.929 21 A HA -0.035 4.285 4.320 0.001 0.000 0.216 21 A C 2.709 180.213 177.584 -0.133 0.000 1.176 21 A CA 1.221 53.033 52.037 -0.376 0.000 0.628 21 A CB -0.830 18.022 19.000 -0.246 0.000 0.816 21 A HN 0.428 nan 8.150 nan 0.000 0.444 22 G N -0.042 108.690 108.800 -0.114 0.000 2.491 22 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 22 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 22 G C 1.411 176.304 174.900 -0.012 0.000 1.180 22 G CA 1.150 46.227 45.100 -0.038 0.000 0.774 22 G HN 0.660 nan 8.290 nan 0.000 0.562 23 E N -0.723 119.444 120.200 -0.054 0.000 2.150 23 E HA -0.073 4.277 4.350 0.001 0.000 0.193 23 E C 2.263 178.953 176.600 0.149 0.000 0.985 23 E CA 0.576 56.994 56.400 0.030 0.000 0.814 23 E CB -0.123 29.596 29.700 0.032 0.000 0.752 23 E HN 0.500 nan 8.360 nan 0.000 0.466 24 Y N 0.350 120.601 120.300 -0.081 0.000 2.263 24 Y HA -0.008 4.543 4.550 0.001 0.000 0.292 24 Y C 2.517 178.409 175.900 -0.013 0.000 1.130 24 Y CA 0.987 59.029 58.100 -0.096 0.000 1.179 24 Y CB -1.055 37.328 38.460 -0.130 0.000 0.998 24 Y HN 0.050 nan 8.280 nan 0.000 0.532 25 G N -0.363 108.553 108.800 0.193 0.000 2.421 25 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 25 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 25 G C 1.976 176.930 174.900 0.090 0.000 1.171 25 G CA 1.178 46.357 45.100 0.132 0.000 0.775 25 G HN 0.429 nan 8.290 nan 0.000 0.543 26 A N 0.707 123.583 122.820 0.094 0.000 1.940 26 A HA -0.087 4.233 4.320 0.001 0.000 0.219 26 A C 2.168 179.800 177.584 0.081 0.000 1.176 26 A CA 2.102 54.194 52.037 0.091 0.000 0.631 26 A CB -0.448 18.602 19.000 0.084 0.000 0.814 26 A HN 0.511 nan 8.150 nan 0.000 0.446 27 E N -0.359 119.895 120.200 0.089 0.000 2.152 27 E HA -0.017 4.333 4.350 0.001 0.000 0.192 27 E C 1.992 178.603 176.600 0.020 0.000 0.983 27 E CA 0.792 57.238 56.400 0.077 0.000 0.818 27 E CB -0.202 29.556 29.700 0.097 0.000 0.758 27 E HN 0.537 nan 8.360 nan 0.000 0.467 28 A N 0.804 123.628 122.820 0.006 0.000 1.968 28 A HA -0.035 4.285 4.320 0.001 0.000 0.217 28 A C 2.096 179.612 177.584 -0.114 0.000 1.169 28 A CA 0.543 52.555 52.037 -0.042 0.000 0.638 28 A CB -0.348 18.644 19.000 -0.012 0.000 0.812 28 A HN 0.270 nan 8.150 nan 0.000 0.446 29 L N -0.784 120.353 121.223 -0.144 0.000 2.027 29 L HA -0.180 4.160 4.340 0.001 0.000 0.206 29 L C 2.624 179.262 176.870 -0.387 0.000 1.074 29 L CA 1.798 56.395 54.840 -0.404 0.000 0.745 29 L CB -0.513 41.384 42.059 -0.269 0.000 0.898 29 L HN 0.622 nan 8.230 nan 0.000 0.433 30 E N 0.543 120.720 120.200 -0.037 0.000 2.130 30 E HA -0.272 4.079 4.350 0.001 0.000 0.196 30 E C 2.291 178.919 176.600 0.047 0.000 0.998 30 E CA 1.384 57.853 56.400 0.114 0.000 0.806 30 E CB 0.070 29.863 29.700 0.156 0.000 0.738 30 E HN 0.336 nan 8.360 nan 0.000 0.459 31 R N -0.228 120.252 120.500 -0.032 0.000 2.075 31 R HA -0.068 4.273 4.340 0.001 0.000 0.232 31 R C 2.561 178.827 176.300 -0.056 0.000 1.126 31 R CA 1.627 57.695 56.100 -0.052 0.000 0.963 31 R CB -0.297 29.956 30.300 -0.079 0.000 0.858 31 R HN 0.336 nan 8.270 nan 0.000 0.435 32 M N -0.069 119.483 119.600 -0.081 0.000 2.067 32 M HA -0.178 4.302 4.480 0.001 0.000 0.260 32 M C 1.501 177.855 176.300 0.090 0.000 1.069 32 M CA 1.806 57.108 55.300 0.003 0.000 1.117 32 M CB -0.065 32.407 32.600 -0.214 0.000 1.334 32 M HN 0.030 nan 8.290 nan 0.000 0.407 33 F N 0.720 120.682 119.950 0.020 0.000 2.095 33 F HA -0.213 4.315 4.527 0.000 0.000 0.298 33 F C 2.169 177.963 175.800 -0.009 0.000 1.104 33 F CA 1.377 59.380 58.000 0.005 0.000 1.232 33 F CB -1.250 37.728 39.000 -0.035 0.000 0.987 33 F HN 0.149 nan 8.300 nan 0.000 0.475 34 L N -1.224 120.088 121.223 0.149 0.000 2.056 34 L HA -0.177 4.163 4.340 0.001 0.000 0.207 34 L C 2.347 179.173 176.870 -0.073 0.000 1.078 34 L CA 1.366 56.226 54.840 0.033 0.000 0.749 34 L CB -0.711 41.350 42.059 0.004 0.000 0.901 34 L HN 0.023 nan 8.230 nan 0.000 0.433 35 S N -1.077 114.502 115.700 -0.201 0.000 2.425 35 S HA 0.081 4.552 4.470 0.001 0.000 0.225 35 S C 0.218 174.396 174.600 -0.703 0.000 1.024 35 S CA 0.565 58.445 58.200 -0.534 0.000 0.951 35 S CB 0.083 62.777 63.200 -0.844 0.000 0.796 35 S HN 0.140 nan 8.310 nan 0.000 0.498 36 F N 0.824 120.819 119.950 0.076 0.000 2.564 36 F HA 0.421 4.949 4.527 0.000 0.000 0.368 36 F C -2.483 173.385 175.800 0.114 0.000 1.127 36 F CA -2.459 55.589 58.000 0.080 0.000 1.170 36 F CB 1.313 40.352 39.000 0.066 0.000 1.397 36 F HN -0.083 nan 8.300 nan 0.000 0.493 37 P HA -0.080 nan 4.420 nan 0.000 0.230 37 P C 1.805 179.209 177.300 0.174 0.000 1.158 37 P CA 1.102 64.298 63.100 0.159 0.000 0.769 37 P CB 0.323 32.078 31.700 0.091 0.000 0.807 38 T N -1.433 113.240 114.554 0.199 0.000 3.023 38 T HA -0.074 4.277 4.350 0.001 0.000 0.266 38 T C 1.643 176.482 174.700 0.232 0.000 1.093 38 T CA 1.830 64.033 62.100 0.171 0.000 1.129 38 T CB -0.705 68.252 68.868 0.148 0.000 0.899 38 T HN 0.234 nan 8.240 nan 0.000 0.491 39 T N -0.697 114.040 114.554 0.305 0.000 2.995 39 T HA 0.098 4.448 4.350 0.001 0.000 0.269 39 T C 1.824 176.829 174.700 0.509 0.000 1.091 39 T CA 0.586 62.929 62.100 0.404 0.000 1.128 39 T CB -0.210 68.869 68.868 0.353 0.000 0.891 39 T HN 0.335 nan 8.240 nan 0.000 0.492 40 K N 1.298 121.905 120.400 0.344 0.000 2.209 40 K HA -0.100 4.221 4.320 0.001 0.000 0.204 40 K C 2.668 179.371 176.600 0.173 0.000 1.048 40 K CA 1.701 58.089 56.287 0.168 0.000 0.940 40 K CB -0.480 32.034 32.500 0.023 0.000 0.729 40 K HN 0.700 nan 8.250 nan 0.000 0.451 41 T N -1.976 112.671 114.554 0.154 0.000 2.962 41 T HA -0.157 4.194 4.350 0.001 0.000 0.270 41 T C 1.626 176.303 174.700 -0.039 0.000 1.088 41 T CA 0.891 62.994 62.100 0.004 0.000 1.127 41 T CB -0.361 68.444 68.868 -0.105 0.000 0.883 41 T HN 0.190 nan 8.240 nan 0.000 0.493 42 Y N 0.202 120.507 120.300 0.008 0.000 2.583 42 Y HA 0.347 4.898 4.550 0.001 0.000 0.293 42 Y C 0.422 176.017 175.900 -0.508 0.000 1.157 42 Y CA -0.252 57.717 58.100 -0.219 0.000 1.315 42 Y CB -0.050 38.243 38.460 -0.278 0.000 1.021 42 Y HN 0.242 nan 8.280 nan 0.000 0.536 43 F N -0.631 119.305 119.950 -0.023 0.000 2.597 43 F HA 0.352 4.879 4.527 0.000 0.000 0.336 43 F C -2.026 173.695 175.800 -0.131 0.000 1.432 43 F CA -2.433 55.399 58.000 -0.279 0.000 1.120 43 F CB 0.640 39.172 39.000 -0.780 0.000 1.253 43 F HN -0.098 nan 8.300 nan 0.000 0.546 44 P HA -0.153 nan 4.420 nan 0.000 0.223 44 P C 1.394 178.840 177.300 0.243 0.000 1.151 44 P CA 1.392 64.592 63.100 0.166 0.000 0.787 44 P CB -0.077 31.694 31.700 0.118 0.000 0.788 45 H N -3.209 115.956 119.070 0.158 0.000 2.562 45 H HA 0.159 4.715 4.556 0.001 0.000 0.267 45 H C 0.507 176.023 175.328 0.313 0.000 0.959 45 H CA -0.321 55.850 56.048 0.205 0.000 1.204 45 H CB -0.942 28.940 29.762 0.200 0.000 1.430 45 H HN 0.037 nan 8.280 nan 0.000 0.545 46 F N 2.619 122.411 119.950 -0.263 0.000 2.382 46 F HA 0.155 4.683 4.527 0.001 0.000 0.331 46 F C 1.047 176.777 175.800 -0.117 0.000 1.121 46 F CA -1.089 56.790 58.000 -0.202 0.000 1.183 46 F CB 0.725 39.576 39.000 -0.247 0.000 1.207 46 F HN 0.072 nan 8.300 nan 0.000 0.555 47 D N 2.929 123.380 120.400 0.084 0.000 2.339 47 D HA 0.091 4.731 4.640 0.001 0.000 0.241 47 D C 0.134 176.450 176.300 0.027 0.000 1.183 47 D CA -0.300 53.720 54.000 0.034 0.000 0.859 47 D CB 0.871 41.675 40.800 0.007 0.000 1.067 47 D HN 0.268 nan 8.370 nan 0.000 0.484 48 L N 3.508 124.713 121.223 -0.030 0.000 2.629 48 L HA 0.041 4.381 4.340 0.001 0.000 0.230 48 L C 1.059 177.933 176.870 0.007 0.000 1.151 48 L CA 0.140 54.929 54.840 -0.084 0.000 0.924 48 L CB -1.069 40.801 42.059 -0.315 0.000 1.137 48 L HN 0.324 nan 8.230 nan 0.000 0.457 49 S N -2.359 113.357 115.700 0.027 0.000 2.598 49 S HA -0.049 4.421 4.470 0.001 0.000 0.256 49 S C 1.366 176.031 174.600 0.108 0.000 1.350 49 S CA -0.011 58.227 58.200 0.063 0.000 0.984 49 S CB 0.508 63.739 63.200 0.051 0.000 0.930 49 S HN 0.433 nan 8.310 nan 0.000 0.577 50 H N 1.409 120.498 119.070 0.032 0.000 2.287 50 H HA -0.060 4.497 4.556 0.001 0.000 0.292 50 H C 1.940 177.295 175.328 0.044 0.000 1.068 50 H CA 2.225 58.297 56.048 0.040 0.000 1.192 50 H CB -1.085 28.694 29.762 0.028 0.000 1.360 50 H HN 0.732 nan 8.280 nan 0.000 0.516 51 G N 0.342 108.949 108.800 -0.321 0.000 3.332 51 G HA2 0.049 4.010 3.960 0.001 0.000 0.242 51 G HA3 0.049 4.010 3.960 0.001 0.000 0.242 51 G C 0.029 174.843 174.900 -0.142 0.000 1.276 51 G CA 0.409 45.294 45.100 -0.357 0.000 0.988 51 G HN 0.585 nan 8.290 nan 0.000 0.517 52 S N -0.153 115.502 115.700 -0.075 0.000 2.552 52 S HA 0.345 4.816 4.470 0.001 0.000 0.289 52 S C 1.795 176.374 174.600 -0.034 0.000 1.304 52 S CA 0.239 58.421 58.200 -0.030 0.000 1.063 52 S CB 1.062 64.270 63.200 0.013 0.000 0.848 52 S HN 0.496 nan 8.310 nan 0.000 0.499 53 A N 4.294 127.088 122.820 -0.043 0.000 1.968 53 A HA -0.048 4.272 4.320 0.001 0.000 0.217 53 A C 2.097 179.647 177.584 -0.056 0.000 1.169 53 A CA 1.338 53.349 52.037 -0.043 0.000 0.638 53 A CB -0.570 18.402 19.000 -0.046 0.000 0.812 53 A HN 0.947 nan 8.150 nan 0.000 0.446 54 Q N -0.436 119.296 119.800 -0.114 0.000 2.230 54 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 54 Q C 1.953 177.943 176.000 -0.017 0.000 0.963 54 Q CA 1.363 57.018 55.803 -0.246 0.000 0.866 54 Q CB -0.237 28.106 28.738 -0.659 0.000 0.931 54 Q HN 0.508 nan 8.270 nan 0.000 0.452 55 V N 0.657 120.642 119.914 0.119 0.000 2.379 55 V HA -0.227 3.893 4.120 0.001 0.000 0.245 55 V C 1.866 178.066 176.094 0.177 0.000 1.044 55 V CA 1.596 64.043 62.300 0.245 0.000 1.036 55 V CB -0.354 31.602 31.823 0.222 0.000 0.664 55 V HN 0.166 nan 8.190 nan 0.000 0.453 56 K N 1.280 121.732 120.400 0.088 0.000 1.991 56 K HA -0.087 4.234 4.320 0.001 0.000 0.212 56 K C 2.235 178.883 176.600 0.079 0.000 1.049 56 K CA 1.686 58.011 56.287 0.063 0.000 0.932 56 K CB -1.430 31.081 32.500 0.018 0.000 0.717 56 K HN 0.438 nan 8.250 nan 0.000 0.441 57 G N -0.280 108.561 108.800 0.067 0.000 2.513 57 G HA2 -0.360 3.601 3.960 0.001 0.000 0.219 57 G HA3 -0.360 3.601 3.960 0.001 0.000 0.219 57 G C 1.551 176.539 174.900 0.146 0.000 1.160 57 G CA 1.763 46.909 45.100 0.076 0.000 0.767 57 G HN 0.438 nan 8.290 nan 0.000 0.571 58 H N 0.428 119.582 119.070 0.138 0.000 2.403 58 H HA 0.112 4.668 4.556 0.001 0.000 0.298 58 H C 2.722 178.150 175.328 0.166 0.000 1.059 58 H CA 1.426 57.608 56.048 0.223 0.000 1.363 58 H CB -0.484 29.529 29.762 0.418 0.000 1.410 58 H HN 0.242 nan 8.280 nan 0.000 0.528 59 G N 0.439 109.332 108.800 0.154 0.000 2.469 59 G HA2 -0.302 3.659 3.960 0.001 0.000 0.220 59 G HA3 -0.302 3.659 3.960 0.001 0.000 0.220 59 G C 1.592 176.518 174.900 0.043 0.000 1.136 59 G CA 0.958 46.107 45.100 0.081 0.000 0.759 59 G HN 0.380 nan 8.290 nan 0.000 0.562 60 K N 0.217 120.638 120.400 0.034 0.000 2.062 60 K HA 0.026 4.346 4.320 0.001 0.000 0.205 60 K C 2.592 179.203 176.600 0.017 0.000 1.051 60 K CA 0.932 57.234 56.287 0.026 0.000 0.941 60 K CB -0.073 32.439 32.500 0.021 0.000 0.719 60 K HN 0.167 nan 8.250 nan 0.000 0.440 61 K N 0.630 121.014 120.400 -0.026 0.000 2.025 61 K HA -0.096 4.225 4.320 0.001 0.000 0.207 61 K C 2.152 178.725 176.600 -0.045 0.000 1.049 61 K CA 1.179 57.440 56.287 -0.044 0.000 0.933 61 K CB -0.293 32.148 32.500 -0.098 0.000 0.714 61 K HN -0.044 nan 8.250 nan 0.000 0.438 62 V N 1.843 121.694 119.914 -0.104 0.000 2.287 62 V HA -0.290 3.830 4.120 0.001 0.000 0.248 62 V C 2.504 178.645 176.094 0.078 0.000 1.053 62 V CA 2.144 64.436 62.300 -0.012 0.000 1.027 62 V CB -0.832 30.994 31.823 0.006 0.000 0.646 62 V HN 0.363 nan 8.190 nan 0.000 0.447 63 A N -0.331 122.558 122.820 0.114 0.000 1.940 63 A HA -0.275 4.046 4.320 0.001 0.000 0.219 63 A C 1.949 179.665 177.584 0.220 0.000 1.176 63 A CA 2.213 54.382 52.037 0.220 0.000 0.631 63 A CB -0.600 18.502 19.000 0.171 0.000 0.814 63 A HN 0.567 nan 8.150 nan 0.000 0.446 64 D N -0.379 120.098 120.400 0.128 0.000 2.162 64 D HA 0.085 4.726 4.640 0.001 0.000 0.203 64 D C 2.196 178.557 176.300 0.100 0.000 0.967 64 D CA 1.290 55.360 54.000 0.115 0.000 0.840 64 D CB -0.319 40.525 40.800 0.072 0.000 0.972 64 D HN 0.406 nan 8.370 nan 0.000 0.482 65 A N 0.310 123.175 122.820 0.076 0.000 1.969 65 A HA -0.054 4.266 4.320 0.001 0.000 0.218 65 A C 2.239 179.845 177.584 0.037 0.000 1.169 65 A CA 0.703 52.769 52.037 0.049 0.000 0.635 65 A CB -0.575 18.447 19.000 0.037 0.000 0.810 65 A HN 0.203 nan 8.150 nan 0.000 0.445 66 L N -0.816 120.440 121.223 0.055 0.000 2.156 66 L HA -0.104 4.236 4.340 0.001 0.000 0.208 66 L C 2.642 179.438 176.870 -0.123 0.000 1.095 66 L CA 1.493 56.316 54.840 -0.028 0.000 0.770 66 L CB -0.600 41.445 42.059 -0.024 0.000 0.914 66 L HN 0.338 nan 8.230 nan 0.000 0.439 67 T N -0.793 113.786 114.554 0.041 0.000 2.777 67 T HA -0.186 4.164 4.350 0.001 0.000 0.266 67 T C 1.756 176.493 174.700 0.061 0.000 1.040 67 T CA 1.392 63.540 62.100 0.080 0.000 1.141 67 T CB -0.341 68.730 68.868 0.337 0.000 0.868 67 T HN 0.379 nan 8.240 nan 0.000 0.444 68 N N 1.477 120.233 118.700 0.093 0.000 2.036 68 N HA -0.210 4.530 4.740 0.001 0.000 0.195 68 N C 2.183 177.792 175.510 0.165 0.000 1.037 68 N CA 1.739 54.868 53.050 0.131 0.000 0.855 68 N CB -0.289 38.222 38.487 0.040 0.000 1.033 68 N HN 0.367 nan 8.380 nan 0.000 0.423 69 A N 1.120 123.991 122.820 0.085 0.000 1.884 69 A HA -0.158 4.162 4.320 0.001 0.000 0.219 69 A C 2.613 180.284 177.584 0.146 0.000 1.197 69 A CA 2.199 54.309 52.037 0.121 0.000 0.637 69 A CB -1.111 17.946 19.000 0.094 0.000 0.827 69 A HN 0.246 nan 8.150 nan 0.000 0.450 70 V N -0.312 119.599 119.914 -0.004 0.000 2.261 70 V HA -0.247 3.874 4.120 0.001 0.000 0.246 70 V C 3.010 179.033 176.094 -0.118 0.000 1.047 70 V CA 2.065 64.229 62.300 -0.227 0.000 1.015 70 V CB -1.330 30.166 31.823 -0.544 0.000 0.642 70 V HN 0.649 nan 8.190 nan 0.000 0.446 71 A N -1.180 121.606 122.820 -0.056 0.000 2.186 71 A HA -0.197 4.124 4.320 0.001 0.000 0.219 71 A C 1.439 178.799 177.584 -0.373 0.000 1.159 71 A CA 1.721 53.686 52.037 -0.121 0.000 0.680 71 A CB -0.611 18.382 19.000 -0.012 0.000 0.787 71 A HN 0.795 nan 8.150 nan 0.000 0.467 72 H N -2.641 116.425 119.070 -0.008 0.000 2.637 72 H HA 0.248 4.805 4.556 0.001 0.000 0.245 72 H C 0.966 176.301 175.328 0.012 0.000 1.190 72 H CA 0.104 56.153 56.048 0.002 0.000 0.934 72 H CB 0.449 30.212 29.762 0.002 0.000 1.950 72 H HN 0.110 nan 8.280 nan 0.000 0.614 73 V N -0.048 119.887 119.914 0.035 0.000 3.026 73 V HA -0.158 3.963 4.120 0.001 0.000 0.265 73 V C 0.998 177.125 176.094 0.056 0.000 1.121 73 V CA 1.946 64.292 62.300 0.077 0.000 1.142 73 V CB 0.050 31.894 31.823 0.036 0.000 0.730 73 V HN 0.484 nan 8.190 nan 0.000 0.503 74 D N -0.400 120.017 120.400 0.028 0.000 2.363 74 D HA 0.126 4.766 4.640 0.001 0.000 0.214 74 D C 0.316 176.635 176.300 0.032 0.000 1.093 74 D CA 0.469 54.481 54.000 0.021 0.000 0.837 74 D CB 0.511 41.312 40.800 0.001 0.000 0.948 74 D HN 0.658 nan 8.370 nan 0.000 0.507 75 D N -0.479 119.956 120.400 0.058 0.000 3.279 75 D HA 0.111 4.752 4.640 0.001 0.000 0.336 75 D C 1.324 177.661 176.300 0.062 0.000 1.512 75 D CA -0.054 53.982 54.000 0.059 0.000 0.754 75 D CB 0.001 40.849 40.800 0.081 0.000 1.278 75 D HN -0.203 nan 8.370 nan 0.000 0.553 76 M N 0.150 119.778 119.600 0.047 0.000 2.149 76 M HA -0.014 4.467 4.480 0.001 0.000 0.261 76 M C -0.994 175.293 176.300 -0.021 0.000 1.064 76 M CA 1.806 57.117 55.300 0.018 0.000 1.102 76 M CB -0.545 32.052 32.600 -0.005 0.000 1.369 76 M HN 0.160 nan 8.290 nan 0.000 0.408 77 P HA -0.150 nan 4.420 nan 0.000 0.215 77 P C 0.811 178.087 177.300 -0.040 0.000 1.157 77 P CA 1.340 64.414 63.100 -0.043 0.000 0.863 77 P CB -0.313 31.365 31.700 -0.038 0.000 0.787 78 N N -0.541 118.143 118.700 -0.027 0.000 2.058 78 N HA -0.168 4.572 4.740 0.001 0.000 0.191 78 N C 1.715 177.194 175.510 -0.051 0.000 1.037 78 N CA 1.309 54.340 53.050 -0.032 0.000 0.848 78 N CB -0.325 38.152 38.487 -0.017 0.000 1.021 78 N HN -0.076 nan 8.380 nan 0.000 0.422 79 A N 1.284 124.070 122.820 -0.055 0.000 1.892 79 A HA -0.130 4.190 4.320 0.001 0.000 0.218 79 A C 2.023 179.560 177.584 -0.080 0.000 1.188 79 A CA 1.254 53.227 52.037 -0.107 0.000 0.631 79 A CB -0.593 18.362 19.000 -0.076 0.000 0.822 79 A HN 0.380 nan 8.150 nan 0.000 0.447 80 L N -1.136 120.052 121.223 -0.058 0.000 2.640 80 L HA 0.090 4.431 4.340 0.001 0.000 0.230 80 L C 2.366 179.206 176.870 -0.049 0.000 1.123 80 L CA 0.462 55.269 54.840 -0.055 0.000 0.900 80 L CB 0.109 42.122 42.059 -0.077 0.000 1.146 80 L HN 0.414 nan 8.230 nan 0.000 0.484 81 S N 0.329 115.998 115.700 -0.051 0.000 2.399 81 S HA -0.187 4.283 4.470 0.001 0.000 0.231 81 S C 2.157 176.733 174.600 -0.039 0.000 1.022 81 S CA 1.440 59.608 58.200 -0.054 0.000 0.983 81 S CB 0.118 63.286 63.200 -0.054 0.000 0.803 81 S HN 0.518 nan 8.310 nan 0.000 0.480 82 A N 1.425 124.232 122.820 -0.022 0.000 1.858 82 A HA 0.027 4.347 4.320 0.001 0.000 0.216 82 A C 2.101 179.704 177.584 0.031 0.000 1.190 82 A CA 1.314 53.350 52.037 -0.001 0.000 0.617 82 A CB -0.861 18.140 19.000 0.003 0.000 0.827 82 A HN 0.545 nan 8.150 nan 0.000 0.443 83 L N 0.454 121.710 121.223 0.055 0.000 2.187 83 L HA -0.186 4.154 4.340 0.001 0.000 0.213 83 L C 2.694 179.674 176.870 0.184 0.000 1.100 83 L CA 1.359 56.289 54.840 0.150 0.000 0.765 83 L CB -0.454 41.687 42.059 0.136 0.000 0.904 83 L HN 0.428 nan 8.230 nan 0.000 0.437 84 S N -0.945 114.778 115.700 0.039 0.000 2.383 84 S HA -0.164 4.307 4.470 0.001 0.000 0.227 84 S C 1.538 176.131 174.600 -0.011 0.000 1.026 84 S CA 0.969 59.158 58.200 -0.019 0.000 0.981 84 S CB -0.184 62.960 63.200 -0.094 0.000 0.818 84 S HN 0.444 nan 8.310 nan 0.000 0.472 85 D N 1.481 121.875 120.400 -0.010 0.000 2.123 85 D HA 0.007 4.648 4.640 0.001 0.000 0.200 85 D C 1.985 178.333 176.300 0.080 0.000 0.976 85 D CA 0.454 54.457 54.000 0.005 0.000 0.831 85 D CB -0.261 40.532 40.800 -0.012 0.000 0.974 85 D HN 0.200 nan 8.370 nan 0.000 0.469 86 L N 0.522 121.782 121.223 0.061 0.000 1.978 86 L HA -0.288 4.053 4.340 0.001 0.000 0.218 86 L C 2.221 179.073 176.870 -0.030 0.000 1.075 86 L CA 1.931 56.776 54.840 0.009 0.000 0.767 86 L CB -0.353 41.702 42.059 -0.007 0.000 0.890 86 L HN 0.163 nan 8.230 nan 0.000 0.434 87 H N -1.406 117.706 119.070 0.070 0.000 2.384 87 H HA 0.095 4.652 4.556 0.001 0.000 0.300 87 H C 1.833 177.211 175.328 0.082 0.000 1.057 87 H CA 1.142 57.267 56.048 0.128 0.000 1.370 87 H CB 0.067 29.951 29.762 0.204 0.000 1.417 87 H HN 0.436 nan 8.280 nan 0.000 0.527 88 A N -1.290 121.547 122.820 0.027 0.000 2.275 88 A HA 0.060 4.380 4.320 0.001 0.000 0.212 88 A C 1.058 178.447 177.584 -0.325 0.000 1.201 88 A CA 0.782 52.560 52.037 -0.432 0.000 0.843 88 A CB -0.006 18.688 19.000 -0.511 0.000 0.873 88 A HN 0.414 nan 8.150 nan 0.000 0.492 89 H N -1.542 117.418 119.070 -0.184 0.000 3.051 89 H HA 0.178 4.734 4.556 0.001 0.000 0.218 89 H C 1.639 176.941 175.328 -0.043 0.000 0.898 89 H CA 1.276 57.255 56.048 -0.116 0.000 0.989 89 H CB 0.436 30.139 29.762 -0.098 0.000 1.343 89 H HN 0.408 nan 8.280 nan 0.000 0.499 90 K N 0.047 120.451 120.400 0.006 0.000 2.273 90 K HA 0.196 4.517 4.320 0.001 0.000 0.206 90 K C 1.087 177.684 176.600 -0.005 0.000 1.072 90 K CA 0.920 57.186 56.287 -0.035 0.000 0.953 90 K CB -0.143 32.344 32.500 -0.021 0.000 1.043 90 K HN 0.157 nan 8.250 nan 0.000 0.477 91 L N 1.375 122.608 121.223 0.018 0.000 2.492 91 L HA 0.236 4.577 4.340 0.001 0.000 0.223 91 L C -0.114 176.862 176.870 0.175 0.000 1.132 91 L CA -0.005 54.867 54.840 0.055 0.000 0.850 91 L CB -0.316 41.739 42.059 -0.006 0.000 0.966 91 L HN 0.188 nan 8.230 nan 0.000 0.454 92 R N 0.142 120.763 120.500 0.202 0.000 3.079 92 R HA -0.131 4.209 4.340 0.001 0.000 0.254 92 R C -0.797 175.789 176.300 0.478 0.000 0.900 92 R CA -0.040 56.270 56.100 0.351 0.000 0.641 92 R CB -2.196 28.249 30.300 0.242 0.000 1.307 92 R HN 0.063 nan 8.270 nan 0.000 0.477 93 V N 2.052 122.272 119.914 0.511 0.000 2.408 93 V HA 0.030 4.151 4.120 0.001 0.000 0.267 93 V C 0.999 177.279 176.094 0.309 0.000 1.047 93 V CA -0.431 62.054 62.300 0.309 0.000 0.937 93 V CB 1.440 33.323 31.823 0.100 0.000 0.999 93 V HN 0.274 nan 8.190 nan 0.000 0.472 94 D N 8.668 129.200 120.400 0.221 0.000 2.520 94 D HA 0.004 4.644 4.640 0.001 0.000 0.243 94 D C -1.239 175.088 176.300 0.045 0.000 1.160 94 D CA -1.243 52.809 54.000 0.086 0.000 0.877 94 D CB 1.742 42.624 40.800 0.136 0.000 1.150 94 D HN 0.270 nan 8.370 nan 0.000 0.494 95 P HA -0.143 nan 4.420 nan 0.000 0.222 95 P C 1.608 179.001 177.300 0.155 0.000 1.147 95 P CA 0.200 63.459 63.100 0.265 0.000 0.790 95 P CB 0.296 32.069 31.700 0.121 0.000 0.780 96 V N 0.661 120.586 119.914 0.018 0.000 2.568 96 V HA -0.226 3.895 4.120 0.001 0.000 0.253 96 V C 1.599 177.633 176.094 -0.101 0.000 1.072 96 V CA 2.051 64.331 62.300 -0.032 0.000 1.084 96 V CB -1.407 30.386 31.823 -0.050 0.000 0.676 96 V HN 0.137 nan 8.190 nan 0.000 0.469 97 N N -1.058 117.531 118.700 -0.186 0.000 2.515 97 N HA -0.006 4.734 4.740 0.001 0.000 0.185 97 N C 1.285 176.531 175.510 -0.440 0.000 1.109 97 N CA 0.760 53.620 53.050 -0.318 0.000 0.903 97 N CB -0.083 38.184 38.487 -0.368 0.000 0.969 97 N HN 0.476 nan 8.380 nan 0.000 0.450 98 F N 1.340 121.252 119.950 -0.062 0.000 2.293 98 F HA 0.098 4.625 4.527 0.001 0.000 0.297 98 F C 2.093 177.856 175.800 -0.062 0.000 1.089 98 F CA 0.674 58.636 58.000 -0.062 0.000 1.377 98 F CB -0.047 38.919 39.000 -0.057 0.000 1.051 98 F HN -0.114 nan 8.300 nan 0.000 0.511 99 K N 0.395 120.827 120.400 0.053 0.000 2.002 99 K HA -0.155 4.166 4.320 0.001 0.000 0.209 99 K C 2.008 178.580 176.600 -0.047 0.000 1.048 99 K CA 1.549 57.835 56.287 -0.001 0.000 0.930 99 K CB -0.565 31.907 32.500 -0.047 0.000 0.714 99 K HN 0.249 nan 8.250 nan 0.000 0.438 100 L N 0.614 121.730 121.223 -0.178 0.000 2.083 100 L HA -0.190 4.151 4.340 0.001 0.000 0.209 100 L C 2.447 179.303 176.870 -0.023 0.000 1.083 100 L CA 0.605 55.281 54.840 -0.274 0.000 0.752 100 L CB -0.434 41.279 42.059 -0.576 0.000 0.899 100 L HN 0.171 nan 8.230 nan 0.000 0.433 101 L N -0.983 120.212 121.223 -0.046 0.000 2.131 101 L HA -0.040 4.301 4.340 0.001 0.000 0.206 101 L C 2.530 179.423 176.870 0.039 0.000 1.087 101 L CA 1.432 56.262 54.840 -0.018 0.000 0.767 101 L CB -0.308 41.709 42.059 -0.071 0.000 0.917 101 L HN 0.028 nan 8.230 nan 0.000 0.441 102 S N -1.114 114.626 115.700 0.067 0.000 2.382 102 S HA -0.249 4.221 4.470 0.001 0.000 0.228 102 S C 1.921 176.599 174.600 0.130 0.000 1.027 102 S CA 1.342 59.599 58.200 0.095 0.000 0.991 102 S CB -0.669 62.588 63.200 0.096 0.000 0.823 102 S HN 0.689 nan 8.310 nan 0.000 0.469 103 H N 0.158 119.257 119.070 0.048 0.000 2.299 103 H HA -0.107 4.450 4.556 0.001 0.000 0.302 103 H C 2.048 177.416 175.328 0.067 0.000 1.078 103 H CA 1.816 57.907 56.048 0.073 0.000 1.323 103 H CB -0.328 29.486 29.762 0.087 0.000 1.381 103 H HN 0.402 nan 8.280 nan 0.000 0.498 104 C N 0.975 120.222 119.300 -0.088 0.000 2.422 104 C HA -0.106 4.355 4.460 0.001 0.000 0.279 104 C C 2.934 177.844 174.990 -0.134 0.000 1.305 104 C CA 0.110 59.025 59.018 -0.172 0.000 1.757 104 C CB -1.081 26.634 27.740 -0.042 0.000 1.962 104 C HN 0.508 nan 8.230 nan 0.000 0.499 105 L N 0.635 121.832 121.223 -0.042 0.000 2.012 105 L HA -0.130 4.210 4.340 0.001 0.000 0.210 105 L C 2.414 179.263 176.870 -0.035 0.000 1.073 105 L CA 1.763 56.609 54.840 0.009 0.000 0.748 105 L CB -1.333 40.783 42.059 0.094 0.000 0.891 105 L HN 0.350 nan 8.230 nan 0.000 0.431 106 L N -1.828 119.373 121.223 -0.037 0.000 2.012 106 L HA -0.230 4.110 4.340 0.001 0.000 0.210 106 L C 2.471 179.125 176.870 -0.359 0.000 1.073 106 L CA 0.824 55.601 54.840 -0.105 0.000 0.748 106 L CB -0.706 41.366 42.059 0.021 0.000 0.891 106 L HN 0.066 nan 8.230 nan 0.000 0.431 107 V N -0.482 119.225 119.914 -0.345 0.000 2.392 107 V HA -0.296 3.825 4.120 0.001 0.000 0.249 107 V C 2.533 178.406 176.094 -0.368 0.000 1.059 107 V CA 2.381 64.453 62.300 -0.380 0.000 1.051 107 V CB -0.825 30.776 31.823 -0.370 0.000 0.658 107 V HN 0.502 nan 8.190 nan 0.000 0.455 108 T N 0.103 114.486 114.554 -0.286 0.000 2.821 108 T HA -0.081 4.269 4.350 0.001 0.000 0.267 108 T C 1.808 176.310 174.700 -0.329 0.000 1.046 108 T CA 1.087 63.039 62.100 -0.246 0.000 1.139 108 T CB -0.213 68.560 68.868 -0.158 0.000 0.871 108 T HN 0.158 nan 8.240 nan 0.000 0.454 109 L N 1.144 122.150 121.223 -0.362 0.000 2.109 109 L HA 0.230 4.571 4.340 0.001 0.000 0.207 109 L C 2.767 179.305 176.870 -0.554 0.000 1.086 109 L CA 1.128 55.752 54.840 -0.361 0.000 0.760 109 L CB -1.388 40.580 42.059 -0.153 0.000 0.910 109 L HN 0.220 nan 8.230 nan 0.000 0.437 110 A N -0.631 121.612 122.820 -0.962 0.000 1.972 110 A HA -0.091 4.230 4.320 0.001 0.000 0.219 110 A C 2.386 179.672 177.584 -0.496 0.000 1.169 110 A CA 1.496 52.940 52.037 -0.988 0.000 0.635 110 A CB -0.696 17.627 19.000 -1.128 0.000 0.810 110 A HN 0.353 nan 8.150 nan 0.000 0.446 111 A N -2.299 120.230 122.820 -0.486 0.000 2.168 111 A HA -0.049 4.271 4.320 0.001 0.000 0.215 111 A C 1.879 179.071 177.584 -0.653 0.000 1.152 111 A CA 1.390 53.128 52.037 -0.498 0.000 0.716 111 A CB -0.482 18.206 19.000 -0.520 0.000 0.794 111 A HN 0.631 nan 8.150 nan 0.000 0.465 112 H N -1.856 117.031 119.070 -0.306 0.000 2.927 112 H HA 0.359 4.915 4.556 0.001 0.000 0.255 112 H C -0.271 174.972 175.328 -0.141 0.000 0.974 112 H CA 0.395 56.284 56.048 -0.265 0.000 1.199 112 H CB 0.558 30.021 29.762 -0.498 0.000 1.447 112 H HN 0.305 nan 8.280 nan 0.000 0.467 113 L N 3.209 124.398 121.223 -0.055 0.000 2.529 113 L HA 0.237 4.578 4.340 0.001 0.000 0.246 113 L C -1.806 175.087 176.870 0.039 0.000 1.394 113 L CA -1.264 53.592 54.840 0.025 0.000 0.906 113 L CB 2.027 44.132 42.059 0.078 0.000 1.170 113 L HN -0.066 nan 8.230 nan 0.000 0.501 114 P HA -0.135 nan 4.420 nan 0.000 0.221 114 P C 1.349 178.694 177.300 0.074 0.000 1.150 114 P CA 1.048 64.173 63.100 0.041 0.000 0.800 114 P CB 0.598 32.299 31.700 0.002 0.000 0.787 115 A N 1.533 124.390 122.820 0.061 0.000 1.872 115 A HA -0.128 4.192 4.320 0.001 0.000 0.214 115 A C 1.958 179.590 177.584 0.081 0.000 1.187 115 A CA 1.427 53.500 52.037 0.060 0.000 0.614 115 A CB -0.777 18.250 19.000 0.045 0.000 0.826 115 A HN 0.213 nan 8.150 nan 0.000 0.442 116 E N -1.149 119.115 120.200 0.106 0.000 2.474 116 E HA 0.067 4.418 4.350 0.001 0.000 0.195 116 E C -0.115 176.586 176.600 0.168 0.000 1.039 116 E CA -0.273 56.196 56.400 0.115 0.000 0.881 116 E CB -0.444 29.319 29.700 0.105 0.000 0.970 116 E HN 0.459 nan 8.360 nan 0.000 0.486 117 F N 4.041 124.008 119.950 0.030 0.000 2.669 117 F HA 0.132 4.659 4.527 0.001 0.000 0.353 117 F C 0.404 176.242 175.800 0.063 0.000 1.192 117 F CA -0.597 57.426 58.000 0.039 0.000 1.317 117 F CB -0.334 38.667 39.000 0.002 0.000 1.652 117 F HN -0.194 nan 8.300 nan 0.000 0.608 118 T N 0.236 114.733 114.554 -0.096 0.000 2.788 118 T HA 0.301 4.651 4.350 0.001 0.000 0.280 118 T C -1.588 172.996 174.700 -0.194 0.000 0.984 118 T CA -1.637 60.408 62.100 -0.092 0.000 0.972 118 T CB 1.259 70.102 68.868 -0.041 0.000 1.039 118 T HN 0.054 nan 8.240 nan 0.000 0.530 119 P HA -0.057 nan 4.420 nan 0.000 0.215 119 P C 1.697 178.910 177.300 -0.146 0.000 1.157 119 P CA 1.709 64.724 63.100 -0.141 0.000 0.874 119 P CB -0.357 31.290 31.700 -0.089 0.000 0.790 120 A N -0.919 121.843 122.820 -0.098 0.000 1.930 120 A HA -0.137 4.184 4.320 0.001 0.000 0.217 120 A C 2.314 179.859 177.584 -0.066 0.000 1.175 120 A CA 1.678 53.673 52.037 -0.070 0.000 0.627 120 A CB -1.590 17.385 19.000 -0.043 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.711 119.151 119.914 -0.088 0.000 2.453 121 V HA -0.239 3.882 4.120 0.001 0.000 0.247 121 V C 2.370 178.406 176.094 -0.097 0.000 1.048 121 V CA 2.060 64.318 62.300 -0.070 0.000 1.049 121 V CB -0.986 30.805 31.823 -0.053 0.000 0.672 121 V HN 0.862 nan 8.190 nan 0.000 0.457 122 H N 0.328 119.120 119.070 -0.463 0.000 2.352 122 H HA -0.174 4.382 4.556 0.001 0.000 0.299 122 H C 2.224 177.473 175.328 -0.131 0.000 1.097 122 H CA 1.366 57.103 56.048 -0.517 0.000 1.311 122 H CB 0.139 29.426 29.762 -0.791 0.000 1.377 122 H HN 0.422 nan 8.280 nan 0.000 0.504 123 A N -0.034 122.764 122.820 -0.036 0.000 1.930 123 A HA -0.135 4.185 4.320 0.001 0.000 0.217 123 A C 2.532 180.148 177.584 0.053 0.000 1.175 123 A CA 1.635 53.657 52.037 -0.025 0.000 0.627 123 A CB -0.518 18.442 19.000 -0.067 0.000 0.815 123 A HN 0.483 nan 8.150 nan 0.000 0.443 124 S N -0.379 115.354 115.700 0.054 0.000 2.387 124 S HA -0.031 4.440 4.470 0.001 0.000 0.226 124 S C 1.738 176.433 174.600 0.158 0.000 1.026 124 S CA 0.980 59.229 58.200 0.081 0.000 0.972 124 S CB -0.275 62.953 63.200 0.047 0.000 0.814 124 S HN 0.338 nan 8.310 nan 0.000 0.477 125 L N 2.207 123.544 121.223 0.189 0.000 2.046 125 L HA -0.068 4.272 4.340 0.001 0.000 0.208 125 L C 2.104 179.151 176.870 0.294 0.000 1.077 125 L CA 1.644 56.658 54.840 0.290 0.000 0.747 125 L CB -1.328 40.923 42.059 0.320 0.000 0.896 125 L HN 0.219 nan 8.230 nan 0.000 0.432 126 D N -0.494 120.060 120.400 0.257 0.000 2.106 126 D HA -0.236 4.404 4.640 0.001 0.000 0.191 126 D C 2.206 178.590 176.300 0.139 0.000 0.997 126 D CA 1.571 55.693 54.000 0.205 0.000 0.834 126 D CB 0.149 41.068 40.800 0.198 0.000 0.956 126 D HN 0.178 nan 8.370 nan 0.000 0.448 127 K N -1.009 119.468 120.400 0.130 0.000 2.032 127 K HA -0.151 4.170 4.320 0.001 0.000 0.209 127 K C 2.112 178.773 176.600 0.102 0.000 1.048 127 K CA 1.125 57.469 56.287 0.095 0.000 0.927 127 K CB -0.373 32.180 32.500 0.088 0.000 0.712 127 K HN 0.210 nan 8.250 nan 0.000 0.441 128 F N 1.732 121.691 119.950 0.014 0.000 2.134 128 F HA -0.137 4.391 4.527 0.001 0.000 0.299 128 F C 1.689 177.478 175.800 -0.020 0.000 1.097 128 F CA 1.271 59.263 58.000 -0.015 0.000 1.264 128 F CB -0.272 38.716 39.000 -0.021 0.000 1.001 128 F HN -0.098 nan 8.300 nan 0.000 0.479 129 L N -0.078 121.037 121.223 -0.179 0.000 2.131 129 L HA -0.167 4.173 4.340 0.001 0.000 0.210 129 L C 2.757 179.526 176.870 -0.168 0.000 1.092 129 L CA 1.073 55.779 54.840 -0.223 0.000 0.759 129 L CB -1.103 40.962 42.059 0.010 0.000 0.903 129 L HN 0.282 nan 8.230 nan 0.000 0.435 130 A N -1.054 121.716 122.820 -0.083 0.000 1.930 130 A HA -0.168 4.152 4.320 0.001 0.000 0.217 130 A C 2.512 180.023 177.584 -0.122 0.000 1.175 130 A CA 1.800 53.796 52.037 -0.068 0.000 0.627 130 A CB -0.487 18.503 19.000 -0.016 0.000 0.815 130 A HN 0.312 nan 8.150 nan 0.000 0.443 131 S N -0.398 115.210 115.700 -0.152 0.000 2.351 131 S HA -0.165 4.305 4.470 0.001 0.000 0.220 131 S C 1.969 176.422 174.600 -0.246 0.000 1.035 131 S CA 1.649 59.747 58.200 -0.169 0.000 1.031 131 S CB -0.535 62.581 63.200 -0.141 0.000 0.928 131 S HN 0.349 nan 8.310 nan 0.000 0.433 132 V N 1.489 121.167 119.914 -0.393 0.000 2.317 132 V HA -0.210 3.910 4.120 0.001 0.000 0.251 132 V C 2.411 178.308 176.094 -0.328 0.000 1.065 132 V CA 2.163 64.233 62.300 -0.383 0.000 1.049 132 V CB -0.946 30.571 31.823 -0.509 0.000 0.651 132 V HN 0.427 nan 8.190 nan 0.000 0.450 133 S N -0.737 114.785 115.700 -0.296 0.000 2.402 133 S HA -0.171 4.299 4.470 0.001 0.000 0.229 133 S C 2.044 176.434 174.600 -0.350 0.000 1.021 133 S CA 1.714 59.699 58.200 -0.359 0.000 0.974 133 S CB -0.339 62.774 63.200 -0.145 0.000 0.800 133 S HN 0.704 nan 8.310 nan 0.000 0.484 134 T N 1.727 116.151 114.554 -0.218 0.000 2.821 134 T HA -0.015 4.335 4.350 0.001 0.000 0.267 134 T C 1.870 176.467 174.700 -0.171 0.000 1.046 134 T CA 0.921 62.928 62.100 -0.155 0.000 1.139 134 T CB -0.238 68.568 68.868 -0.103 0.000 0.871 134 T HN 0.177 nan 8.240 nan 0.000 0.454 135 V N 1.291 121.086 119.914 -0.198 0.000 2.379 135 V HA 0.015 4.135 4.120 0.001 0.000 0.245 135 V C 2.356 178.314 176.094 -0.226 0.000 1.044 135 V CA 1.165 63.358 62.300 -0.179 0.000 1.036 135 V CB -0.468 31.261 31.823 -0.156 0.000 0.664 135 V HN 0.450 nan 8.190 nan 0.000 0.453 136 L N 0.638 121.651 121.223 -0.350 0.000 2.362 136 L HA -0.096 4.244 4.340 0.001 0.000 0.219 136 L C 2.215 178.858 176.870 -0.377 0.000 1.134 136 L CA 1.832 56.419 54.840 -0.422 0.000 0.807 136 L CB -0.660 40.966 42.059 -0.722 0.000 0.927 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 T N -6.262 108.096 114.554 -0.326 0.000 3.054 137 T HA 0.085 4.435 4.350 0.001 0.000 0.255 137 T C 1.673 176.367 174.700 -0.009 0.000 1.035 137 T CA 0.323 62.391 62.100 -0.053 0.000 0.941 137 T CB 0.276 69.204 68.868 0.100 0.000 1.026 137 T HN 0.138 nan 8.240 nan 0.000 0.533 138 S N 2.245 117.889 115.700 -0.093 0.000 2.400 138 S HA -0.127 4.343 4.470 0.001 0.000 0.232 138 S C 1.872 176.428 174.600 -0.074 0.000 1.025 138 S CA 1.257 59.417 58.200 -0.067 0.000 0.993 138 S CB -0.364 62.783 63.200 -0.089 0.000 0.808 138 S HN 0.461 nan 8.310 nan 0.000 0.478 139 K N 1.061 121.367 120.400 -0.156 0.000 2.074 139 K HA -0.133 4.187 4.320 0.001 0.000 0.209 139 K C 1.651 178.195 176.600 -0.094 0.000 1.048 139 K CA 1.404 57.579 56.287 -0.186 0.000 0.926 139 K CB -0.650 31.672 32.500 -0.296 0.000 0.713 139 K HN 0.375 nan 8.250 nan 0.000 0.444 140 Y N 0.306 120.627 120.300 0.035 0.000 2.053 140 Y HA -0.197 4.354 4.550 0.001 0.000 0.277 140 Y C 1.386 177.297 175.900 0.018 0.000 1.159 140 Y CA 1.877 60.003 58.100 0.043 0.000 1.125 140 Y CB -0.587 37.902 38.460 0.048 0.000 0.969 140 Y HN 0.196 nan 8.280 nan 0.000 0.492 141 R N 0.000 120.592 120.500 0.154 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.149 56.100 0.082 0.000 0.921 141 R CB 0.000 30.344 30.300 0.073 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535