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 1j7w_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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 3.167 124.402 121.223 0.020 0.000 2.265 2 L HA 0.420 4.764 4.340 0.008 0.000 0.288 2 L C 0.805 177.687 176.870 0.020 0.000 1.058 2 L CA -0.277 54.583 54.840 0.034 0.000 0.809 2 L CB 1.543 43.641 42.059 0.064 0.000 1.179 2 L HN 0.808 nan 8.230 nan 0.000 0.429 3 S N 2.886 118.595 115.700 0.014 0.000 2.641 3 S HA 0.343 4.818 4.470 0.008 0.000 0.261 3 S C -1.892 172.711 174.600 0.004 0.000 1.257 3 S CA -1.078 57.126 58.200 0.006 0.000 0.983 3 S CB 0.623 63.824 63.200 0.002 0.000 0.990 3 S HN 0.381 nan 8.310 nan 0.000 0.572 4 P HA -0.012 nan 4.420 nan 0.000 0.215 4 P C 1.581 178.877 177.300 -0.007 0.000 1.153 4 P CA 1.839 64.937 63.100 -0.003 0.000 0.853 4 P CB -0.269 31.428 31.700 -0.004 0.000 0.788 5 A N -0.177 122.639 122.820 -0.006 0.000 1.898 5 A HA -0.213 4.112 4.320 0.008 0.000 0.216 5 A C 2.014 179.592 177.584 -0.010 0.000 1.181 5 A CA 1.901 53.933 52.037 -0.008 0.000 0.620 5 A CB -1.416 17.580 19.000 -0.007 0.000 0.819 5 A HN 0.091 nan 8.150 nan 0.000 0.442 6 D N 0.163 120.560 120.400 -0.004 0.000 2.133 6 D HA -0.167 4.478 4.640 0.008 0.000 0.195 6 D C 1.891 178.175 176.300 -0.027 0.000 0.997 6 D CA 1.633 55.631 54.000 -0.003 0.000 0.840 6 D CB -0.278 40.535 40.800 0.022 0.000 0.947 6 D HN 0.557 nan 8.370 nan 0.000 0.452 7 K N 0.136 120.520 120.400 -0.026 0.000 2.057 7 K HA -0.069 4.256 4.320 0.008 0.000 0.207 7 K C 2.217 178.780 176.600 -0.061 0.000 1.049 7 K CA 1.172 57.426 56.287 -0.056 0.000 0.931 7 K CB -0.258 32.221 32.500 -0.035 0.000 0.714 7 K HN 0.046 nan 8.250 nan 0.000 0.440 8 T N 1.677 116.210 114.554 -0.035 0.000 2.746 8 T HA -0.093 4.262 4.350 0.008 0.000 0.267 8 T C 1.563 176.248 174.700 -0.025 0.000 1.039 8 T CA 1.395 63.479 62.100 -0.027 0.000 1.142 8 T CB -0.275 68.584 68.868 -0.016 0.000 0.866 8 T HN 0.206 nan 8.240 nan 0.000 0.444 9 N N 1.023 119.708 118.700 -0.024 0.000 2.166 9 N HA -0.059 4.686 4.740 0.008 0.000 0.186 9 N C 1.925 177.424 175.510 -0.019 0.000 1.019 9 N CA 0.722 53.764 53.050 -0.014 0.000 0.856 9 N CB -0.697 37.783 38.487 -0.011 0.000 0.993 9 N HN 0.242 nan 8.380 nan 0.000 0.426 10 V N 1.397 121.262 119.914 -0.081 0.000 2.453 10 V HA -0.127 3.998 4.120 0.008 0.000 0.247 10 V C 2.098 178.149 176.094 -0.071 0.000 1.048 10 V CA 1.331 63.540 62.300 -0.152 0.000 1.049 10 V CB -0.335 31.195 31.823 -0.488 0.000 0.672 10 V HN 0.273 nan 8.190 nan 0.000 0.457 11 K N 0.477 120.831 120.400 -0.078 0.000 2.097 11 K HA -0.076 4.249 4.320 0.008 0.000 0.205 11 K C 2.316 178.945 176.600 0.049 0.000 1.050 11 K CA 1.362 57.642 56.287 -0.011 0.000 0.938 11 K CB -0.370 32.107 32.500 -0.039 0.000 0.718 11 K HN 0.466 nan 8.250 nan 0.000 0.442 12 A N 1.730 124.569 122.820 0.031 0.000 1.858 12 A HA -0.127 4.198 4.320 0.008 0.000 0.216 12 A C 2.424 180.050 177.584 0.071 0.000 1.190 12 A CA 1.919 53.981 52.037 0.041 0.000 0.617 12 A CB -0.837 18.179 19.000 0.027 0.000 0.827 12 A HN 0.317 nan 8.150 nan 0.000 0.443 13 A N -1.794 121.084 122.820 0.096 0.000 1.902 13 A HA -0.192 4.133 4.320 0.008 0.000 0.217 13 A C 2.163 179.836 177.584 0.147 0.000 1.181 13 A CA 1.354 53.470 52.037 0.131 0.000 0.623 13 A CB -0.895 18.213 19.000 0.180 0.000 0.818 13 A HN 0.818 nan 8.150 nan 0.000 0.443 14 W N 0.543 121.835 121.300 -0.012 0.000 2.402 14 W HA -0.110 4.555 4.660 0.008 0.000 0.286 14 W C 2.159 178.677 176.519 -0.000 0.000 1.221 14 W CA 1.314 58.655 57.345 -0.007 0.000 1.257 14 W CB -0.297 29.127 29.460 -0.061 0.000 1.120 14 W HN 0.423 nan 8.180 nan 0.000 0.551 15 G N 0.549 109.416 108.800 0.112 0.000 2.418 15 G HA2 -0.259 3.705 3.960 0.008 0.000 0.217 15 G HA3 -0.259 3.705 3.960 0.008 0.000 0.217 15 G C 1.627 176.507 174.900 -0.033 0.000 1.158 15 G CA 0.639 45.759 45.100 0.033 0.000 0.771 15 G HN 0.074 nan 8.290 nan 0.000 0.545 16 K N 0.169 120.559 120.400 -0.017 0.000 2.097 16 K HA -0.019 4.306 4.320 0.008 0.000 0.206 16 K C 2.623 179.186 176.600 -0.062 0.000 1.049 16 K CA 0.781 57.057 56.287 -0.019 0.000 0.933 16 K CB -0.403 32.107 32.500 0.017 0.000 0.717 16 K HN 0.259 nan 8.250 nan 0.000 0.442 17 V N 0.497 120.308 119.914 -0.170 0.000 2.287 17 V HA -0.234 3.890 4.120 0.008 0.000 0.248 17 V C 1.931 177.850 176.094 -0.293 0.000 1.053 17 V CA 1.874 63.998 62.300 -0.293 0.000 1.027 17 V CB -1.119 30.279 31.823 -0.708 0.000 0.646 17 V HN 0.659 nan 8.190 nan 0.000 0.447 18 G N 0.300 108.930 108.800 -0.284 0.000 2.692 18 G HA2 -0.434 3.531 3.960 0.008 0.000 0.339 18 G HA3 -0.434 3.531 3.960 0.008 0.000 0.339 18 G C 1.257 176.013 174.900 -0.241 0.000 1.226 18 G CA 1.199 46.185 45.100 -0.191 0.000 0.979 18 G HN 1.139 nan 8.290 nan 0.000 0.549 19 A N -1.405 121.273 122.820 -0.238 0.000 2.119 19 A HA 0.181 4.506 4.320 0.008 0.000 0.216 19 A C 1.820 179.073 177.584 -0.553 0.000 1.152 19 A CA 1.834 53.667 52.037 -0.339 0.000 0.708 19 A CB -0.360 18.420 19.000 -0.365 0.000 0.805 19 A HN 0.723 nan 8.150 nan 0.000 0.460 20 H N -0.772 118.012 119.070 -0.476 0.000 2.539 20 H HA 0.267 4.828 4.556 0.007 0.000 0.267 20 H C 2.286 177.115 175.328 -0.832 0.000 0.982 20 H CA 0.558 56.166 56.048 -0.734 0.000 1.146 20 H CB -0.058 28.982 29.762 -1.203 0.000 1.382 20 H HN 0.546 nan 8.280 nan 0.000 0.577 21 A N 1.209 123.719 122.820 -0.516 0.000 1.896 21 A HA -0.255 4.070 4.320 0.008 0.000 0.220 21 A C 2.753 180.229 177.584 -0.180 0.000 1.206 21 A CA 2.052 53.874 52.037 -0.359 0.000 0.647 21 A CB -1.301 17.583 19.000 -0.195 0.000 0.828 21 A HN 0.481 nan 8.150 nan 0.000 0.455 22 G N -0.859 107.852 108.800 -0.148 0.000 2.545 22 G HA2 -0.340 3.625 3.960 0.008 0.000 0.217 22 G HA3 -0.340 3.625 3.960 0.008 0.000 0.217 22 G C 1.496 176.365 174.900 -0.052 0.000 1.218 22 G CA 1.277 46.335 45.100 -0.071 0.000 0.787 22 G HN 0.723 nan 8.290 nan 0.000 0.571 23 E N -0.798 119.348 120.200 -0.090 0.000 2.118 23 E HA -0.184 4.170 4.350 0.008 0.000 0.195 23 E C 2.208 178.875 176.600 0.113 0.000 0.992 23 E CA 0.977 57.377 56.400 -0.001 0.000 0.804 23 E CB -0.194 29.505 29.700 -0.002 0.000 0.741 23 E HN 0.528 nan 8.360 nan 0.000 0.458 24 Y N -0.056 120.174 120.300 -0.115 0.000 2.314 24 Y HA 0.077 4.632 4.550 0.007 0.000 0.293 24 Y C 2.480 178.350 175.900 -0.051 0.000 1.129 24 Y CA 0.877 58.892 58.100 -0.142 0.000 1.201 24 Y CB -1.148 37.188 38.460 -0.207 0.000 0.999 24 Y HN 0.156 nan 8.280 nan 0.000 0.541 25 G N -0.097 108.784 108.800 0.134 0.000 2.446 25 G HA2 -0.228 3.736 3.960 0.008 0.000 0.217 25 G HA3 -0.228 3.736 3.960 0.008 0.000 0.217 25 G C 1.970 176.904 174.900 0.058 0.000 1.168 25 G CA 1.252 46.409 45.100 0.094 0.000 0.771 25 G HN 0.434 nan 8.290 nan 0.000 0.551 26 A N 0.552 123.409 122.820 0.060 0.000 1.933 26 A HA -0.010 4.315 4.320 0.008 0.000 0.218 26 A C 2.158 179.775 177.584 0.054 0.000 1.175 26 A CA 2.000 54.072 52.037 0.059 0.000 0.628 26 A CB -0.412 18.624 19.000 0.060 0.000 0.814 26 A HN 0.502 nan 8.150 nan 0.000 0.444 27 E N -0.084 120.158 120.200 0.070 0.000 2.106 27 E HA -0.079 4.275 4.350 0.008 0.000 0.192 27 E C 2.116 178.720 176.600 0.007 0.000 0.984 27 E CA 0.903 57.340 56.400 0.061 0.000 0.806 27 E CB -0.257 29.493 29.700 0.084 0.000 0.750 27 E HN 0.518 nan 8.360 nan 0.000 0.458 28 A N 1.227 124.047 122.820 0.000 0.000 1.908 28 A HA -0.180 4.144 4.320 0.008 0.000 0.218 28 A C 2.199 179.715 177.584 -0.112 0.000 1.181 28 A CA 1.253 53.270 52.037 -0.034 0.000 0.627 28 A CB -0.700 18.303 19.000 0.005 0.000 0.818 28 A HN 0.323 nan 8.150 nan 0.000 0.445 29 L N -1.026 120.102 121.223 -0.159 0.000 2.017 29 L HA -0.218 4.126 4.340 0.008 0.000 0.208 29 L C 2.696 179.231 176.870 -0.557 0.000 1.073 29 L CA 1.946 56.528 54.840 -0.431 0.000 0.745 29 L CB -0.513 41.363 42.059 -0.306 0.000 0.894 29 L HN 0.629 nan 8.230 nan 0.000 0.432 30 E N 0.240 120.342 120.200 -0.164 0.000 2.153 30 E HA -0.237 4.117 4.350 0.008 0.000 0.194 30 E C 2.329 178.923 176.600 -0.009 0.000 0.988 30 E CA 1.055 57.468 56.400 0.021 0.000 0.811 30 E CB 0.102 29.872 29.700 0.116 0.000 0.746 30 E HN 0.313 nan 8.360 nan 0.000 0.466 31 R N -0.153 120.313 120.500 -0.056 0.000 2.092 31 R HA -0.097 4.248 4.340 0.008 0.000 0.231 31 R C 2.518 178.802 176.300 -0.026 0.000 1.119 31 R CA 1.610 57.684 56.100 -0.042 0.000 0.970 31 R CB -0.274 29.998 30.300 -0.046 0.000 0.864 31 R HN 0.348 nan 8.270 nan 0.000 0.440 32 M N -0.050 119.509 119.600 -0.069 0.000 2.086 32 M HA -0.168 4.316 4.480 0.008 0.000 0.261 32 M C 1.442 177.819 176.300 0.130 0.000 1.067 32 M CA 1.747 57.078 55.300 0.052 0.000 1.116 32 M CB -0.050 32.470 32.600 -0.133 0.000 1.348 32 M HN 0.009 nan 8.290 nan 0.000 0.407 33 F N 0.694 120.687 119.950 0.073 0.000 2.126 33 F HA -0.213 4.318 4.527 0.006 0.000 0.299 33 F C 2.207 178.025 175.800 0.029 0.000 1.096 33 F CA 1.330 59.361 58.000 0.052 0.000 1.255 33 F CB -1.229 37.776 39.000 0.009 0.000 0.997 33 F HN 0.168 nan 8.300 nan 0.000 0.479 34 L N -1.331 120.001 121.223 0.182 0.000 2.072 34 L HA -0.160 4.185 4.340 0.008 0.000 0.205 34 L C 2.394 179.232 176.870 -0.052 0.000 1.079 34 L CA 1.146 56.017 54.840 0.052 0.000 0.752 34 L CB -0.501 41.565 42.059 0.011 0.000 0.906 34 L HN 0.024 nan 8.230 nan 0.000 0.436 35 S N -0.942 114.656 115.700 -0.169 0.000 2.414 35 S HA 0.047 4.521 4.470 0.008 0.000 0.227 35 S C 0.120 174.294 174.600 -0.709 0.000 1.022 35 S CA 0.650 58.551 58.200 -0.498 0.000 0.958 35 S CB 0.074 62.773 63.200 -0.835 0.000 0.797 35 S HN 0.159 nan 8.310 nan 0.000 0.493 36 F N 1.324 121.335 119.950 0.102 0.000 2.686 36 F HA 0.378 4.909 4.527 0.008 0.000 0.365 36 F C -2.079 173.809 175.800 0.148 0.000 1.196 36 F CA -2.561 55.505 58.000 0.109 0.000 1.198 36 F CB 1.295 40.360 39.000 0.108 0.000 1.454 36 F HN -0.062 nan 8.300 nan 0.000 0.539 37 P HA -0.135 nan 4.420 nan 0.000 0.223 37 P C 1.584 179.001 177.300 0.196 0.000 1.151 37 P CA 1.392 64.603 63.100 0.185 0.000 0.787 37 P CB -0.140 31.621 31.700 0.103 0.000 0.788 38 T N -2.412 112.266 114.554 0.207 0.000 2.929 38 T HA -0.146 4.209 4.350 0.008 0.000 0.271 38 T C 1.734 176.581 174.700 0.246 0.000 1.085 38 T CA 2.030 64.237 62.100 0.178 0.000 1.125 38 T CB -1.826 67.138 68.868 0.159 0.000 0.874 38 T HN 0.261 nan 8.240 nan 0.000 0.494 39 T N -0.271 114.498 114.554 0.358 0.000 3.007 39 T HA 0.075 4.429 4.350 0.008 0.000 0.270 39 T C 1.789 176.847 174.700 0.596 0.000 1.107 39 T CA 0.556 62.962 62.100 0.511 0.000 1.118 39 T CB -0.471 68.687 68.868 0.483 0.000 0.889 39 T HN 0.420 nan 8.240 nan 0.000 0.506 40 K N 1.312 121.940 120.400 0.380 0.000 2.360 40 K HA -0.085 4.240 4.320 0.008 0.000 0.201 40 K C 2.501 179.195 176.600 0.156 0.000 1.046 40 K CA 1.605 57.989 56.287 0.163 0.000 0.940 40 K CB -0.437 32.068 32.500 0.007 0.000 0.748 40 K HN 0.720 nan 8.250 nan 0.000 0.465 41 T N -2.226 112.385 114.554 0.095 0.000 3.035 41 T HA -0.123 4.232 4.350 0.008 0.000 0.268 41 T C 1.493 176.050 174.700 -0.239 0.000 1.109 41 T CA 0.783 62.814 62.100 -0.115 0.000 1.119 41 T CB -0.248 68.473 68.868 -0.245 0.000 0.900 41 T HN 0.172 nan 8.240 nan 0.000 0.503 42 Y N -0.054 120.267 120.300 0.035 0.000 2.523 42 Y HA 0.414 4.968 4.550 0.006 0.000 0.279 42 Y C 0.554 176.169 175.900 -0.476 0.000 1.139 42 Y CA -0.719 57.245 58.100 -0.227 0.000 1.296 42 Y CB 0.090 38.362 38.460 -0.313 0.000 1.045 42 Y HN 0.241 nan 8.280 nan 0.000 0.538 43 F N 0.322 120.301 119.950 0.050 0.000 2.893 43 F HA 0.341 4.874 4.527 0.010 0.000 0.340 43 F C -1.785 173.984 175.800 -0.052 0.000 1.300 43 F CA -2.127 55.800 58.000 -0.122 0.000 1.227 43 F CB 0.433 39.255 39.000 -0.297 0.000 1.044 43 F HN -0.080 nan 8.300 nan 0.000 0.512 44 P HA -0.160 nan 4.420 nan 0.000 0.225 44 P C 1.200 178.613 177.300 0.188 0.000 1.156 44 P CA 1.414 64.591 63.100 0.127 0.000 0.787 44 P CB -0.195 31.543 31.700 0.063 0.000 0.802 45 H N -2.906 116.208 119.070 0.073 0.000 2.533 45 H HA 0.200 4.761 4.556 0.008 0.000 0.271 45 H C -0.265 175.299 175.328 0.393 0.000 1.000 45 H CA -0.519 55.624 56.048 0.157 0.000 1.149 45 H CB -0.733 29.091 29.762 0.104 0.000 1.375 45 H HN 0.005 nan 8.280 nan 0.000 0.582 46 F N 1.812 121.624 119.950 -0.230 0.000 2.492 46 F HA 0.237 4.771 4.527 0.011 0.000 0.327 46 F C 0.057 175.792 175.800 -0.109 0.000 1.079 46 F CA -2.013 55.859 58.000 -0.215 0.000 0.967 46 F CB 1.734 40.607 39.000 -0.213 0.000 1.169 46 F HN -0.016 nan 8.300 nan 0.000 0.472 47 D N 3.482 123.845 120.400 -0.061 0.000 2.352 47 D HA 0.164 4.809 4.640 0.008 0.000 0.245 47 D C 0.208 176.479 176.300 -0.049 0.000 1.224 47 D CA 0.233 54.200 54.000 -0.054 0.000 0.879 47 D CB 0.318 41.067 40.800 -0.084 0.000 1.057 47 D HN 0.479 nan 8.370 nan 0.000 0.491 48 L N 2.985 124.190 121.223 -0.030 0.000 2.737 48 L HA 0.126 4.471 4.340 0.008 0.000 0.236 48 L C 0.723 177.602 176.870 0.015 0.000 1.219 48 L CA -0.368 54.447 54.840 -0.043 0.000 1.021 48 L CB -0.627 41.312 42.059 -0.198 0.000 1.291 48 L HN 0.290 nan 8.230 nan 0.000 0.470 49 S N -2.383 113.329 115.700 0.020 0.000 2.601 49 S HA 0.127 4.602 4.470 0.008 0.000 0.271 49 S C 0.100 174.761 174.600 0.101 0.000 1.305 49 S CA -0.699 57.536 58.200 0.057 0.000 1.022 49 S CB 0.834 64.056 63.200 0.037 0.000 0.940 49 S HN 0.280 nan 8.310 nan 0.000 0.525 50 H N 1.268 120.352 119.070 0.024 0.000 3.231 50 H HA 0.242 4.803 4.556 0.007 0.000 0.280 50 H C 1.629 176.969 175.328 0.021 0.000 0.901 50 H CA 1.218 57.284 56.048 0.030 0.000 1.414 50 H CB -0.803 28.972 29.762 0.021 0.000 1.433 50 H HN 1.240 nan 8.280 nan 0.000 0.549 51 G N 3.816 112.443 108.800 -0.289 0.000 2.179 51 G HA2 -0.297 3.667 3.960 0.008 0.000 0.257 51 G HA3 -0.297 3.667 3.960 0.008 0.000 0.257 51 G C 0.419 175.236 174.900 -0.137 0.000 1.010 51 G CA 0.623 45.549 45.100 -0.290 0.000 0.736 51 G HN 1.114 nan 8.290 nan 0.000 0.513 52 S N -0.761 114.893 115.700 -0.077 0.000 2.568 52 S HA 0.598 5.072 4.470 0.008 0.000 0.282 52 S C 1.810 176.355 174.600 -0.090 0.000 1.338 52 S CA 0.547 58.699 58.200 -0.081 0.000 1.045 52 S CB 1.716 64.870 63.200 -0.078 0.000 0.873 52 S HN 1.748 nan 8.310 nan 0.000 0.516 53 A N 2.283 125.045 122.820 -0.096 0.000 1.972 53 A HA -0.128 4.196 4.320 0.008 0.000 0.219 53 A C 2.320 179.833 177.584 -0.119 0.000 1.169 53 A CA 1.649 53.634 52.037 -0.086 0.000 0.635 53 A CB -0.883 18.072 19.000 -0.075 0.000 0.810 53 A HN 0.943 nan 8.150 nan 0.000 0.446 54 Q N -0.746 118.916 119.800 -0.231 0.000 2.079 54 Q HA -0.094 4.251 4.340 0.008 0.000 0.200 54 Q C 2.109 177.947 176.000 -0.270 0.000 0.974 54 Q CA 1.549 57.093 55.803 -0.432 0.000 0.840 54 Q CB -0.267 27.920 28.738 -0.918 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.430 55 V N 1.248 121.079 119.914 -0.138 0.000 2.427 55 V HA -0.258 3.867 4.120 0.008 0.000 0.248 55 V C 2.008 178.166 176.094 0.108 0.000 1.051 55 V CA 1.689 64.045 62.300 0.094 0.000 1.048 55 V CB -0.359 31.542 31.823 0.130 0.000 0.666 55 V HN 0.295 nan 8.190 nan 0.000 0.456 56 K N 0.070 120.491 120.400 0.034 0.000 2.057 56 K HA -0.094 4.230 4.320 0.008 0.000 0.206 56 K C 2.262 178.897 176.600 0.058 0.000 1.050 56 K CA 1.396 57.703 56.287 0.033 0.000 0.935 56 K CB -0.606 31.890 32.500 -0.007 0.000 0.715 56 K HN 0.554 nan 8.250 nan 0.000 0.439 57 G N 0.514 109.350 108.800 0.060 0.000 2.421 57 G HA2 -0.304 3.660 3.960 0.008 0.000 0.216 57 G HA3 -0.304 3.660 3.960 0.008 0.000 0.216 57 G C 1.335 176.345 174.900 0.183 0.000 1.171 57 G CA 1.176 46.332 45.100 0.094 0.000 0.775 57 G HN 0.324 nan 8.290 nan 0.000 0.543 58 H N 0.853 120.018 119.070 0.159 0.000 2.389 58 H HA 0.021 4.582 4.556 0.008 0.000 0.299 58 H C 2.704 178.139 175.328 0.178 0.000 1.081 58 H CA 1.689 57.883 56.048 0.243 0.000 1.345 58 H CB -0.623 29.391 29.762 0.421 0.000 1.393 58 H HN 0.237 nan 8.280 nan 0.000 0.520 59 G N 0.392 109.253 108.800 0.102 0.000 2.476 59 G HA2 -0.374 3.591 3.960 0.008 0.000 0.218 59 G HA3 -0.374 3.591 3.960 0.008 0.000 0.218 59 G C 1.768 176.674 174.900 0.011 0.000 1.164 59 G CA 1.038 46.154 45.100 0.025 0.000 0.768 59 G HN 0.438 nan 8.290 nan 0.000 0.560 60 K N 0.217 120.635 120.400 0.030 0.000 2.057 60 K HA -0.059 4.266 4.320 0.008 0.000 0.207 60 K C 2.543 179.165 176.600 0.035 0.000 1.049 60 K CA 1.416 57.720 56.287 0.028 0.000 0.931 60 K CB -0.114 32.403 32.500 0.028 0.000 0.714 60 K HN 0.198 nan 8.250 nan 0.000 0.440 61 K N -0.101 120.316 120.400 0.029 0.000 2.097 61 K HA -0.085 4.239 4.320 0.008 0.000 0.205 61 K C 1.876 178.483 176.600 0.012 0.000 1.050 61 K CA 1.145 57.455 56.287 0.038 0.000 0.938 61 K CB 0.020 32.570 32.500 0.083 0.000 0.718 61 K HN -0.045 nan 8.250 nan 0.000 0.442 62 V N 1.109 120.975 119.914 -0.080 0.000 2.295 62 V HA -0.291 3.834 4.120 0.008 0.000 0.246 62 V C 2.252 178.395 176.094 0.081 0.000 1.049 62 V CA 2.061 64.341 62.300 -0.032 0.000 1.024 62 V CB -0.732 31.029 31.823 -0.103 0.000 0.648 62 V HN 0.396 nan 8.190 nan 0.000 0.447 63 A N 0.010 122.897 122.820 0.112 0.000 1.892 63 A HA -0.308 4.016 4.320 0.008 0.000 0.218 63 A C 1.999 179.726 177.584 0.239 0.000 1.188 63 A CA 2.327 54.498 52.037 0.223 0.000 0.631 63 A CB -0.776 18.308 19.000 0.140 0.000 0.822 63 A HN 0.542 nan 8.150 nan 0.000 0.447 64 D N -0.216 120.272 120.400 0.146 0.000 2.144 64 D HA -0.037 4.608 4.640 0.008 0.000 0.199 64 D C 2.199 178.575 176.300 0.127 0.000 0.984 64 D CA 1.486 55.567 54.000 0.136 0.000 0.834 64 D CB -0.406 40.451 40.800 0.094 0.000 0.955 64 D HN 0.441 nan 8.370 nan 0.000 0.465 65 A N 0.251 123.133 122.820 0.104 0.000 1.930 65 A HA -0.122 4.203 4.320 0.008 0.000 0.217 65 A C 2.071 179.687 177.584 0.053 0.000 1.175 65 A CA 0.813 52.896 52.037 0.077 0.000 0.627 65 A CB -0.500 18.541 19.000 0.069 0.000 0.815 65 A HN 0.143 nan 8.150 nan 0.000 0.443 66 L N -0.213 121.042 121.223 0.054 0.000 2.027 66 L HA -0.103 4.241 4.340 0.008 0.000 0.206 66 L C 2.707 179.464 176.870 -0.188 0.000 1.074 66 L CA 2.424 57.217 54.840 -0.078 0.000 0.745 66 L CB -1.337 40.652 42.059 -0.117 0.000 0.898 66 L HN 0.385 nan 8.230 nan 0.000 0.433 67 T N -0.579 113.991 114.554 0.027 0.000 2.665 67 T HA -0.242 4.113 4.350 0.008 0.000 0.268 67 T C 1.738 176.472 174.700 0.056 0.000 1.035 67 T CA 1.667 63.834 62.100 0.111 0.000 1.151 67 T CB -0.392 68.672 68.868 0.327 0.000 0.862 67 T HN 0.309 nan 8.240 nan 0.000 0.438 68 N N 1.573 120.334 118.700 0.102 0.000 2.104 68 N HA -0.091 4.653 4.740 0.008 0.000 0.190 68 N C 1.896 177.520 175.510 0.191 0.000 1.024 68 N CA 1.801 54.954 53.050 0.171 0.000 0.853 68 N CB -0.569 37.998 38.487 0.133 0.000 1.008 68 N HN 0.393 nan 8.380 nan 0.000 0.424 69 A N -0.022 122.855 122.820 0.095 0.000 1.898 69 A HA -0.039 4.286 4.320 0.008 0.000 0.216 69 A C 2.498 180.149 177.584 0.111 0.000 1.181 69 A CA 1.617 53.727 52.037 0.122 0.000 0.620 69 A CB -0.883 18.174 19.000 0.096 0.000 0.819 69 A HN 0.174 nan 8.150 nan 0.000 0.442 70 V N -0.008 119.874 119.914 -0.055 0.000 2.407 70 V HA -0.262 3.863 4.120 0.008 0.000 0.248 70 V C 3.037 179.053 176.094 -0.129 0.000 1.055 70 V CA 1.883 64.051 62.300 -0.220 0.000 1.049 70 V CB -1.234 30.320 31.823 -0.449 0.000 0.662 70 V HN 0.613 nan 8.190 nan 0.000 0.455 71 A N -1.121 121.631 122.820 -0.114 0.000 1.978 71 A HA -0.204 4.120 4.320 0.008 0.000 0.220 71 A C 1.721 179.040 177.584 -0.442 0.000 1.170 71 A CA 1.585 53.468 52.037 -0.257 0.000 0.636 71 A CB -0.487 18.328 19.000 -0.308 0.000 0.810 71 A HN 0.724 nan 8.150 nan 0.000 0.448 72 H N -1.503 117.569 119.070 0.003 0.000 2.467 72 H HA 0.221 4.782 4.556 0.008 0.000 0.275 72 H C 1.412 176.751 175.328 0.018 0.000 1.131 72 H CA 0.167 56.221 56.048 0.009 0.000 0.989 72 H CB 0.138 29.907 29.762 0.011 0.000 1.696 72 H HN 0.224 nan 8.280 nan 0.000 0.574 73 V N 0.987 120.943 119.914 0.069 0.000 2.370 73 V HA -0.285 3.839 4.120 0.008 0.000 0.252 73 V C 1.642 177.778 176.094 0.071 0.000 1.068 73 V CA 2.200 64.550 62.300 0.083 0.000 1.061 73 V CB 0.010 31.848 31.823 0.026 0.000 0.656 73 V HN 0.494 nan 8.190 nan 0.000 0.455 74 D N -0.885 119.546 120.400 0.051 0.000 2.312 74 D HA -0.095 4.549 4.640 0.008 0.000 0.211 74 D C 0.868 177.198 176.300 0.050 0.000 0.964 74 D CA 1.431 55.456 54.000 0.043 0.000 0.877 74 D CB 0.080 40.898 40.800 0.030 0.000 0.924 74 D HN 0.619 nan 8.370 nan 0.000 0.515 75 D N -0.498 119.947 120.400 0.075 0.000 2.952 75 D HA 0.139 4.784 4.640 0.008 0.000 0.373 75 D C 1.375 177.701 176.300 0.043 0.000 1.360 75 D CA -0.143 53.890 54.000 0.055 0.000 0.788 75 D CB 0.085 40.923 40.800 0.064 0.000 1.192 75 D HN -0.192 nan 8.370 nan 0.000 0.462 76 M N 0.110 119.734 119.600 0.040 0.000 2.082 76 M HA -0.058 4.427 4.480 0.008 0.000 0.258 76 M C -0.896 175.392 176.300 -0.019 0.000 1.069 76 M CA 1.950 57.260 55.300 0.016 0.000 1.102 76 M CB -0.726 31.872 32.600 -0.004 0.000 1.336 76 M HN 0.160 nan 8.290 nan 0.000 0.404 77 P HA -0.118 nan 4.420 nan 0.000 0.215 77 P C 0.428 177.711 177.300 -0.028 0.000 1.153 77 P CA 1.466 64.546 63.100 -0.033 0.000 0.853 77 P CB -0.166 31.517 31.700 -0.029 0.000 0.788 78 N N -0.820 117.864 118.700 -0.026 0.000 2.135 78 N HA -0.082 4.663 4.740 0.008 0.000 0.186 78 N C 1.750 177.224 175.510 -0.060 0.000 1.027 78 N CA 1.092 54.121 53.050 -0.035 0.000 0.849 78 N CB -0.552 37.916 38.487 -0.032 0.000 1.002 78 N HN 0.007 nan 8.380 nan 0.000 0.425 79 A N 0.381 123.154 122.820 -0.079 0.000 2.015 79 A HA 0.019 4.343 4.320 0.008 0.000 0.219 79 A C 1.655 179.199 177.584 -0.067 0.000 1.163 79 A CA 0.953 52.911 52.037 -0.131 0.000 0.646 79 A CB -0.245 18.656 19.000 -0.166 0.000 0.806 79 A HN 0.225 nan 8.150 nan 0.000 0.448 80 L N -1.080 120.120 121.223 -0.039 0.000 2.769 80 L HA 0.124 4.469 4.340 0.008 0.000 0.240 80 L C 2.156 179.021 176.870 -0.009 0.000 1.163 80 L CA 0.232 55.058 54.840 -0.023 0.000 0.962 80 L CB 0.104 42.138 42.059 -0.041 0.000 1.258 80 L HN 0.369 nan 8.230 nan 0.000 0.513 81 S N 0.986 116.679 115.700 -0.013 0.000 2.372 81 S HA -0.286 4.188 4.470 0.008 0.000 0.227 81 S C 2.211 176.826 174.600 0.025 0.000 1.044 81 S CA 1.936 60.137 58.200 0.002 0.000 1.050 81 S CB 0.096 63.295 63.200 -0.001 0.000 0.901 81 S HN 0.556 nan 8.310 nan 0.000 0.447 82 A N 0.755 123.592 122.820 0.028 0.000 1.877 82 A HA -0.039 4.286 4.320 0.008 0.000 0.216 82 A C 2.110 179.739 177.584 0.076 0.000 1.186 82 A CA 1.599 53.664 52.037 0.047 0.000 0.620 82 A CB -0.814 18.210 19.000 0.039 0.000 0.822 82 A HN 0.510 nan 8.150 nan 0.000 0.443 83 L N 0.733 122.008 121.223 0.087 0.000 2.093 83 L HA -0.111 4.234 4.340 0.008 0.000 0.208 83 L C 2.842 179.845 176.870 0.221 0.000 1.085 83 L CA 2.447 57.386 54.840 0.165 0.000 0.755 83 L CB -0.530 41.612 42.059 0.138 0.000 0.904 83 L HN 0.541 nan 8.230 nan 0.000 0.435 84 S N -2.329 113.430 115.700 0.098 0.000 2.428 84 S HA -0.135 4.340 4.470 0.008 0.000 0.230 84 S C 1.755 176.391 174.600 0.060 0.000 1.014 84 S CA 0.818 59.059 58.200 0.069 0.000 0.957 84 S CB -0.459 62.737 63.200 -0.006 0.000 0.784 84 S HN 0.403 nan 8.310 nan 0.000 0.499 85 D N 1.556 121.989 120.400 0.054 0.000 2.117 85 D HA -0.028 4.617 4.640 0.008 0.000 0.197 85 D C 1.867 178.170 176.300 0.006 0.000 0.987 85 D CA 0.895 54.918 54.000 0.039 0.000 0.829 85 D CB -0.347 40.517 40.800 0.107 0.000 0.961 85 D HN 0.373 nan 8.370 nan 0.000 0.460 86 L N 0.306 121.566 121.223 0.060 0.000 2.056 86 L HA -0.148 4.197 4.340 0.008 0.000 0.207 86 L C 1.985 178.804 176.870 -0.086 0.000 1.078 86 L CA 1.917 56.757 54.840 0.000 0.000 0.749 86 L CB -0.572 41.488 42.059 0.002 0.000 0.901 86 L HN 0.026 nan 8.230 nan 0.000 0.433 87 H N -0.784 118.289 119.070 0.005 0.000 2.395 87 H HA 0.099 4.659 4.556 0.006 0.000 0.299 87 H C 2.169 177.388 175.328 -0.181 0.000 1.070 87 H CA 1.381 57.457 56.048 0.046 0.000 1.356 87 H CB -0.202 29.710 29.762 0.250 0.000 1.401 87 H HN 0.500 nan 8.280 nan 0.000 0.524 88 A N -0.125 122.563 122.820 -0.220 0.000 1.929 88 A HA -0.135 4.190 4.320 0.008 0.000 0.216 88 A C 1.330 178.486 177.584 -0.713 0.000 1.176 88 A CA 1.600 53.192 52.037 -0.742 0.000 0.628 88 A CB -0.328 18.306 19.000 -0.610 0.000 0.816 88 A HN 0.561 nan 8.150 nan 0.000 0.444 89 H N -3.026 115.955 119.070 -0.148 0.000 2.740 89 H HA 0.216 4.775 4.556 0.005 0.000 0.265 89 H C 1.756 177.016 175.328 -0.112 0.000 0.978 89 H CA 0.567 56.541 56.048 -0.123 0.000 1.198 89 H CB 0.725 30.445 29.762 -0.071 0.000 1.467 89 H HN 0.195 nan 8.280 nan 0.000 0.511 90 K N 0.712 121.084 120.400 -0.048 0.000 2.354 90 K HA 0.189 4.513 4.320 0.008 0.000 0.210 90 K C 1.703 178.238 176.600 -0.109 0.000 1.184 90 K CA 0.253 56.502 56.287 -0.063 0.000 0.880 90 K CB -0.054 32.411 32.500 -0.059 0.000 1.328 90 K HN 0.173 nan 8.250 nan 0.000 0.466 91 L N 0.755 121.885 121.223 -0.155 0.000 2.044 91 L HA 0.031 4.376 4.340 0.008 0.000 0.205 91 L C 0.289 177.113 176.870 -0.075 0.000 1.075 91 L CA 0.685 55.430 54.840 -0.159 0.000 0.747 91 L CB -0.216 41.676 42.059 -0.278 0.000 0.903 91 L HN 0.225 nan 8.230 nan 0.000 0.435 92 R N -0.481 119.961 120.500 -0.097 0.000 3.264 92 R HA -0.133 4.212 4.340 0.008 0.000 0.251 92 R C -0.774 175.590 176.300 0.106 0.000 0.971 92 R CA -0.050 55.988 56.100 -0.102 0.000 0.658 92 R CB -2.125 28.122 30.300 -0.089 0.000 1.095 92 R HN 0.038 nan 8.270 nan 0.000 0.443 93 V N 0.965 120.974 119.914 0.157 0.000 2.614 93 V HA 0.012 4.136 4.120 0.008 0.000 0.291 93 V C 1.239 177.493 176.094 0.266 0.000 1.049 93 V CA -0.243 62.033 62.300 -0.041 0.000 1.038 93 V CB 1.211 32.858 31.823 -0.294 0.000 0.980 93 V HN 0.321 nan 8.190 nan 0.000 0.481 94 D N 6.083 126.623 120.400 0.232 0.000 2.472 94 D HA 0.031 4.675 4.640 0.008 0.000 0.237 94 D C -1.668 174.768 176.300 0.227 0.000 1.141 94 D CA -1.093 53.067 54.000 0.267 0.000 0.875 94 D CB 1.887 42.833 40.800 0.244 0.000 1.192 94 D HN 0.258 nan 8.370 nan 0.000 0.450 95 P HA -0.098 nan 4.420 nan 0.000 0.222 95 P C 1.494 178.900 177.300 0.175 0.000 1.147 95 P CA 0.375 63.565 63.100 0.150 0.000 0.790 95 P CB 0.292 31.928 31.700 -0.108 0.000 0.780 96 V N -0.205 119.767 119.914 0.097 0.000 2.594 96 V HA -0.246 3.878 4.120 0.008 0.000 0.253 96 V C 1.690 177.793 176.094 0.015 0.000 1.069 96 V CA 1.939 64.267 62.300 0.047 0.000 1.082 96 V CB -1.556 30.285 31.823 0.031 0.000 0.680 96 V HN 0.177 nan 8.190 nan 0.000 0.469 97 N N -0.095 118.603 118.700 -0.003 0.000 2.381 97 N HA -0.079 4.665 4.740 0.008 0.000 0.182 97 N C 1.507 176.892 175.510 -0.208 0.000 1.025 97 N CA 1.037 54.014 53.050 -0.122 0.000 0.888 97 N CB -0.295 38.068 38.487 -0.208 0.000 0.965 97 N HN 0.484 nan 8.380 nan 0.000 0.438 98 F N 1.236 121.132 119.950 -0.091 0.000 2.234 98 F HA -0.096 4.434 4.527 0.004 0.000 0.299 98 F C 2.215 177.965 175.800 -0.084 0.000 1.087 98 F CA 0.790 58.732 58.000 -0.097 0.000 1.340 98 F CB -0.142 38.773 39.000 -0.141 0.000 1.031 98 F HN 0.075 nan 8.300 nan 0.000 0.500 99 K N 0.932 121.373 120.400 0.068 0.000 2.148 99 K HA -0.092 4.232 4.320 0.008 0.000 0.204 99 K C 1.628 178.202 176.600 -0.043 0.000 1.050 99 K CA 1.516 57.809 56.287 0.009 0.000 0.942 99 K CB -0.780 31.708 32.500 -0.021 0.000 0.724 99 K HN 0.281 nan 8.250 nan 0.000 0.446 100 L N 0.595 121.727 121.223 -0.152 0.000 2.056 100 L HA -0.058 4.287 4.340 0.008 0.000 0.207 100 L C 2.595 179.439 176.870 -0.044 0.000 1.078 100 L CA 0.930 55.600 54.840 -0.284 0.000 0.749 100 L CB -0.522 41.264 42.059 -0.455 0.000 0.901 100 L HN 0.258 nan 8.230 nan 0.000 0.433 101 L N -0.697 120.503 121.223 -0.038 0.000 2.027 101 L HA -0.194 4.151 4.340 0.008 0.000 0.206 101 L C 2.717 179.617 176.870 0.048 0.000 1.074 101 L CA 1.279 56.118 54.840 -0.002 0.000 0.745 101 L CB -0.065 41.965 42.059 -0.048 0.000 0.898 101 L HN 0.241 nan 8.230 nan 0.000 0.433 102 S N -1.261 114.479 115.700 0.066 0.000 2.370 102 S HA -0.275 4.200 4.470 0.008 0.000 0.226 102 S C 1.826 176.502 174.600 0.127 0.000 1.033 102 S CA 1.290 59.548 58.200 0.096 0.000 1.011 102 S CB -0.549 62.705 63.200 0.090 0.000 0.852 102 S HN 0.578 nan 8.310 nan 0.000 0.457 103 H N 0.127 119.233 119.070 0.060 0.000 2.290 103 H HA -0.142 4.419 4.556 0.008 0.000 0.298 103 H C 2.164 177.553 175.328 0.103 0.000 1.087 103 H CA 1.970 58.075 56.048 0.094 0.000 1.291 103 H CB -0.396 29.426 29.762 0.099 0.000 1.369 103 H HN 0.408 nan 8.280 nan 0.000 0.492 104 C N 0.733 120.050 119.300 0.028 0.000 2.435 104 C HA -0.103 4.361 4.460 0.008 0.000 0.279 104 C C 2.936 177.884 174.990 -0.070 0.000 1.321 104 C CA 0.159 59.144 59.018 -0.055 0.000 1.752 104 C CB -1.107 26.664 27.740 0.051 0.000 1.959 104 C HN 0.490 nan 8.230 nan 0.000 0.500 105 L N 0.215 121.440 121.223 0.004 0.000 2.012 105 L HA -0.121 4.223 4.340 0.008 0.000 0.210 105 L C 2.338 179.219 176.870 0.019 0.000 1.073 105 L CA 1.675 56.545 54.840 0.049 0.000 0.748 105 L CB -1.302 40.830 42.059 0.122 0.000 0.891 105 L HN 0.192 nan 8.230 nan 0.000 0.431 106 L N -1.331 119.896 121.223 0.006 0.000 2.042 106 L HA -0.194 4.150 4.340 0.008 0.000 0.210 106 L C 2.498 179.236 176.870 -0.221 0.000 1.076 106 L CA 1.399 56.233 54.840 -0.010 0.000 0.749 106 L CB -0.707 41.386 42.059 0.056 0.000 0.893 106 L HN 0.048 nan 8.230 nan 0.000 0.432 107 V N -1.347 118.394 119.914 -0.288 0.000 2.515 107 V HA -0.262 3.863 4.120 0.008 0.000 0.250 107 V C 2.381 178.291 176.094 -0.307 0.000 1.058 107 V CA 1.928 64.025 62.300 -0.339 0.000 1.064 107 V CB -0.741 30.883 31.823 -0.332 0.000 0.675 107 V HN 0.502 nan 8.190 nan 0.000 0.461 108 T N 0.449 114.872 114.554 -0.220 0.000 2.674 108 T HA -0.155 4.199 4.350 0.008 0.000 0.265 108 T C 1.874 176.419 174.700 -0.259 0.000 1.039 108 T CA 1.427 63.418 62.100 -0.182 0.000 1.150 108 T CB -0.305 68.495 68.868 -0.113 0.000 0.864 108 T HN 0.175 nan 8.240 nan 0.000 0.427 109 L N 1.187 122.257 121.223 -0.254 0.000 2.046 109 L HA 0.039 4.384 4.340 0.008 0.000 0.208 109 L C 2.794 179.379 176.870 -0.474 0.000 1.077 109 L CA 1.533 56.223 54.840 -0.251 0.000 0.747 109 L CB -1.377 40.660 42.059 -0.036 0.000 0.896 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N -0.635 121.675 122.820 -0.851 0.000 1.865 110 A HA -0.190 4.135 4.320 0.008 0.000 0.217 110 A C 2.466 179.711 177.584 -0.565 0.000 1.191 110 A CA 1.973 53.311 52.037 -1.165 0.000 0.623 110 A CB -1.008 17.265 19.000 -1.212 0.000 0.826 110 A HN 0.393 nan 8.150 nan 0.000 0.444 111 A N -2.001 120.542 122.820 -0.461 0.000 2.019 111 A HA -0.166 4.158 4.320 0.008 0.000 0.219 111 A C 1.956 179.234 177.584 -0.510 0.000 1.164 111 A CA 1.578 53.357 52.037 -0.430 0.000 0.644 111 A CB -0.677 18.056 19.000 -0.445 0.000 0.805 111 A HN 0.697 nan 8.150 nan 0.000 0.449 112 H N -1.943 116.902 119.070 -0.376 0.000 2.648 112 H HA 0.343 4.903 4.556 0.007 0.000 0.265 112 H C -0.272 174.932 175.328 -0.207 0.000 0.961 112 H CA 0.338 56.178 56.048 -0.347 0.000 1.185 112 H CB 0.471 29.826 29.762 -0.677 0.000 1.449 112 H HN 0.317 nan 8.280 nan 0.000 0.523 113 L N 2.705 123.877 121.223 -0.086 0.000 2.594 113 L HA 0.201 4.546 4.340 0.008 0.000 0.245 113 L C -1.632 175.243 176.870 0.007 0.000 1.460 113 L CA -1.261 53.575 54.840 -0.006 0.000 0.865 113 L CB 1.664 43.749 42.059 0.044 0.000 1.131 113 L HN -0.072 nan 8.230 nan 0.000 0.506 114 P HA -0.237 nan 4.420 nan 0.000 0.216 114 P C 1.396 178.726 177.300 0.049 0.000 1.150 114 P CA 1.630 64.731 63.100 0.001 0.000 0.843 114 P CB 0.523 32.206 31.700 -0.029 0.000 0.787 115 A N 0.223 123.067 122.820 0.041 0.000 1.897 115 A HA -0.143 4.181 4.320 0.008 0.000 0.215 115 A C 2.080 179.706 177.584 0.070 0.000 1.181 115 A CA 1.559 53.624 52.037 0.047 0.000 0.620 115 A CB -1.013 18.006 19.000 0.032 0.000 0.821 115 A HN 0.126 nan 8.150 nan 0.000 0.443 116 E N -1.402 118.853 120.200 0.090 0.000 2.299 116 E HA 0.091 4.445 4.350 0.008 0.000 0.193 116 E C 0.230 176.916 176.600 0.143 0.000 0.998 116 E CA 0.049 56.509 56.400 0.101 0.000 0.851 116 E CB -0.122 29.639 29.700 0.101 0.000 0.795 116 E HN 0.525 nan 8.360 nan 0.000 0.492 117 F N 2.553 122.511 119.950 0.013 0.000 2.669 117 F HA 0.105 4.636 4.527 0.007 0.000 0.353 117 F C 0.471 176.297 175.800 0.043 0.000 1.192 117 F CA -0.419 57.592 58.000 0.018 0.000 1.317 117 F CB -0.529 38.455 39.000 -0.027 0.000 1.652 117 F HN -0.175 nan 8.300 nan 0.000 0.608 118 T N 0.217 114.741 114.554 -0.050 0.000 2.788 118 T HA 0.298 4.653 4.350 0.008 0.000 0.280 118 T C -1.599 173.019 174.700 -0.137 0.000 0.984 118 T CA -1.579 60.492 62.100 -0.048 0.000 0.972 118 T CB 1.198 70.053 68.868 -0.020 0.000 1.039 118 T HN 0.067 nan 8.240 nan 0.000 0.530 119 P HA 0.048 nan 4.420 nan 0.000 0.217 119 P C 1.564 178.796 177.300 -0.112 0.000 1.150 119 P CA 1.351 64.396 63.100 -0.092 0.000 0.832 119 P CB -0.301 31.365 31.700 -0.057 0.000 0.787 120 A N -0.906 121.866 122.820 -0.080 0.000 1.968 120 A HA -0.084 4.240 4.320 0.008 0.000 0.217 120 A C 2.274 179.820 177.584 -0.064 0.000 1.169 120 A CA 1.306 53.305 52.037 -0.064 0.000 0.638 120 A CB -1.470 17.506 19.000 -0.039 0.000 0.812 120 A HN 0.021 nan 8.150 nan 0.000 0.446 121 V N -0.747 119.114 119.914 -0.087 0.000 2.379 121 V HA -0.235 3.889 4.120 0.008 0.000 0.245 121 V C 2.351 178.377 176.094 -0.113 0.000 1.044 121 V CA 2.048 64.302 62.300 -0.076 0.000 1.036 121 V CB -0.933 30.855 31.823 -0.058 0.000 0.664 121 V HN 0.850 nan 8.190 nan 0.000 0.453 122 H N 0.267 119.058 119.070 -0.465 0.000 2.319 122 H HA -0.217 4.344 4.556 0.007 0.000 0.297 122 H C 2.242 177.468 175.328 -0.169 0.000 1.097 122 H CA 1.567 57.286 56.048 -0.548 0.000 1.285 122 H CB 0.117 29.395 29.762 -0.806 0.000 1.368 122 H HN 0.426 nan 8.280 nan 0.000 0.495 123 A N 0.061 122.857 122.820 -0.040 0.000 1.877 123 A HA -0.162 4.162 4.320 0.008 0.000 0.216 123 A C 2.605 180.208 177.584 0.032 0.000 1.186 123 A CA 1.744 53.758 52.037 -0.039 0.000 0.620 123 A CB -0.765 18.193 19.000 -0.070 0.000 0.822 123 A HN 0.493 nan 8.150 nan 0.000 0.443 124 S N -0.121 115.596 115.700 0.029 0.000 2.368 124 S HA -0.090 4.385 4.470 0.008 0.000 0.225 124 S C 1.848 176.521 174.600 0.122 0.000 1.030 124 S CA 1.429 59.661 58.200 0.054 0.000 0.999 124 S CB -0.465 62.748 63.200 0.021 0.000 0.844 124 S HN 0.485 nan 8.310 nan 0.000 0.459 125 L N 1.094 122.400 121.223 0.140 0.000 2.046 125 L HA -0.172 4.173 4.340 0.008 0.000 0.208 125 L C 2.404 179.435 176.870 0.268 0.000 1.077 125 L CA 1.526 56.508 54.840 0.236 0.000 0.747 125 L CB -0.529 41.685 42.059 0.258 0.000 0.896 125 L HN 0.260 nan 8.230 nan 0.000 0.432 126 D N -0.060 120.475 120.400 0.225 0.000 2.144 126 D HA -0.182 4.463 4.640 0.008 0.000 0.199 126 D C 2.168 178.541 176.300 0.122 0.000 0.984 126 D CA 1.263 55.376 54.000 0.189 0.000 0.834 126 D CB 0.180 41.096 40.800 0.194 0.000 0.955 126 D HN 0.112 nan 8.370 nan 0.000 0.465 127 K N -0.770 119.697 120.400 0.112 0.000 2.026 127 K HA -0.129 4.195 4.320 0.008 0.000 0.208 127 K C 2.067 178.718 176.600 0.086 0.000 1.048 127 K CA 0.953 57.285 56.287 0.076 0.000 0.929 127 K CB -0.372 32.173 32.500 0.075 0.000 0.713 127 K HN 0.196 nan 8.250 nan 0.000 0.439 128 F N 1.997 121.946 119.950 -0.002 0.000 2.095 128 F HA -0.175 4.357 4.527 0.009 0.000 0.298 128 F C 1.748 177.526 175.800 -0.037 0.000 1.104 128 F CA 1.352 59.335 58.000 -0.028 0.000 1.232 128 F CB -0.253 38.728 39.000 -0.033 0.000 0.987 128 F HN -0.096 nan 8.300 nan 0.000 0.475 129 L N -0.224 120.919 121.223 -0.133 0.000 2.141 129 L HA -0.143 4.201 4.340 0.008 0.000 0.209 129 L C 2.763 179.511 176.870 -0.203 0.000 1.094 129 L CA 0.971 55.670 54.840 -0.235 0.000 0.763 129 L CB -1.104 40.963 42.059 0.014 0.000 0.908 129 L HN 0.285 nan 8.230 nan 0.000 0.437 130 A N -0.702 122.050 122.820 -0.113 0.000 1.933 130 A HA -0.190 4.134 4.320 0.008 0.000 0.218 130 A C 2.509 179.987 177.584 -0.176 0.000 1.175 130 A CA 2.064 54.036 52.037 -0.108 0.000 0.628 130 A CB -0.499 18.469 19.000 -0.054 0.000 0.814 130 A HN 0.355 nan 8.150 nan 0.000 0.444 131 S N -0.611 114.965 115.700 -0.206 0.000 2.368 131 S HA -0.107 4.367 4.470 0.008 0.000 0.224 131 S C 1.915 176.336 174.600 -0.299 0.000 1.029 131 S CA 1.323 59.393 58.200 -0.218 0.000 0.988 131 S CB -0.391 62.706 63.200 -0.172 0.000 0.838 131 S HN 0.338 nan 8.310 nan 0.000 0.462 132 V N 1.659 121.303 119.914 -0.450 0.000 2.295 132 V HA -0.171 3.954 4.120 0.008 0.000 0.246 132 V C 2.416 178.301 176.094 -0.348 0.000 1.049 132 V CA 1.896 63.942 62.300 -0.423 0.000 1.024 132 V CB -0.938 30.553 31.823 -0.554 0.000 0.648 132 V HN 0.426 nan 8.190 nan 0.000 0.447 133 S N -0.329 115.177 115.700 -0.324 0.000 2.374 133 S HA -0.249 4.226 4.470 0.008 0.000 0.227 133 S C 2.049 176.329 174.600 -0.534 0.000 1.037 133 S CA 2.128 60.064 58.200 -0.439 0.000 1.024 133 S CB -0.469 62.584 63.200 -0.245 0.000 0.861 133 S HN 0.708 nan 8.310 nan 0.000 0.456 134 T N 1.772 116.113 114.554 -0.355 0.000 2.777 134 T HA -0.029 4.326 4.350 0.008 0.000 0.266 134 T C 1.940 176.465 174.700 -0.292 0.000 1.040 134 T CA 1.182 63.101 62.100 -0.302 0.000 1.141 134 T CB -0.342 68.403 68.868 -0.204 0.000 0.868 134 T HN 0.208 nan 8.240 nan 0.000 0.444 135 V N 1.536 121.294 119.914 -0.260 0.000 2.427 135 V HA -0.054 4.070 4.120 0.008 0.000 0.248 135 V C 2.424 178.377 176.094 -0.236 0.000 1.051 135 V CA 1.301 63.478 62.300 -0.205 0.000 1.048 135 V CB -0.630 31.096 31.823 -0.163 0.000 0.666 135 V HN 0.443 nan 8.190 nan 0.000 0.456 136 L N 0.665 121.680 121.223 -0.347 0.000 2.275 136 L HA -0.095 4.249 4.340 0.008 0.000 0.215 136 L C 2.171 178.804 176.870 -0.395 0.000 1.119 136 L CA 1.824 56.440 54.840 -0.374 0.000 0.790 136 L CB -0.634 41.111 42.059 -0.523 0.000 0.919 136 L HN 0.586 nan 8.230 nan 0.000 0.443 137 T N -5.569 108.642 114.554 -0.571 0.000 3.129 137 T HA 0.054 4.408 4.350 0.008 0.000 0.267 137 T C 1.631 176.105 174.700 -0.377 0.000 1.018 137 T CA 0.345 61.986 62.100 -0.765 0.000 0.903 137 T CB 0.231 68.425 68.868 -1.123 0.000 1.067 137 T HN 0.272 nan 8.240 nan 0.000 0.549 138 S N 1.825 117.411 115.700 -0.191 0.000 2.461 138 S HA 0.065 4.539 4.470 0.008 0.000 0.228 138 S C 1.613 176.213 174.600 0.000 0.000 1.005 138 S CA 0.094 58.233 58.200 -0.103 0.000 0.942 138 S CB -0.408 62.734 63.200 -0.097 0.000 0.776 138 S HN 0.501 nan 8.310 nan 0.000 0.514 139 K N -0.270 120.165 120.400 0.058 0.000 2.437 139 K HA 0.197 4.522 4.320 0.008 0.000 0.198 139 K C 0.544 177.213 176.600 0.115 0.000 1.024 139 K CA -0.171 56.158 56.287 0.071 0.000 1.148 139 K CB -0.118 32.391 32.500 0.016 0.000 0.860 139 K HN 0.305 nan 8.250 nan 0.000 0.515 140 Y N 1.935 122.184 120.300 -0.086 0.000 2.224 140 Y HA -0.205 4.347 4.550 0.004 0.000 0.289 140 Y C 1.144 177.041 175.900 -0.005 0.000 1.146 140 Y CA 1.067 59.130 58.100 -0.062 0.000 1.182 140 Y CB 0.100 38.531 38.460 -0.049 0.000 0.983 140 Y HN 0.146 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535