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 1ygf_1_C 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 3.796 125.035 121.223 0.028 0.000 2.418 2 L HA 0.412 4.758 4.340 0.010 0.000 0.274 2 L C 0.992 177.877 176.870 0.025 0.000 1.135 2 L CA 0.309 55.173 54.840 0.040 0.000 0.870 2 L CB 1.192 43.291 42.059 0.065 0.000 1.154 2 L HN 0.911 nan 8.230 nan 0.000 0.462 3 S N 3.481 119.192 115.700 0.019 0.000 2.601 3 S HA 0.325 4.801 4.470 0.010 0.000 0.271 3 S C -1.762 172.843 174.600 0.009 0.000 1.305 3 S CA -1.254 56.953 58.200 0.010 0.000 1.022 3 S CB 1.403 64.606 63.200 0.005 0.000 0.940 3 S HN 0.385 nan 8.310 nan 0.000 0.525 4 P HA -0.020 nan 4.420 nan 0.000 0.218 4 P C 1.101 178.400 177.300 -0.002 0.000 1.146 4 P CA 1.618 64.719 63.100 0.002 0.000 0.813 4 P CB -0.124 31.576 31.700 0.000 0.000 0.778 5 A N -1.021 121.798 122.820 -0.002 0.000 2.132 5 A HA -0.061 4.265 4.320 0.010 0.000 0.213 5 A C 1.866 179.446 177.584 -0.007 0.000 1.154 5 A CA 0.920 52.954 52.037 -0.006 0.000 0.753 5 A CB -0.709 18.287 19.000 -0.006 0.000 0.826 5 A HN 0.027 nan 8.150 nan 0.000 0.469 6 D N 0.308 120.708 120.400 -0.001 0.000 2.149 6 D HA -0.086 4.560 4.640 0.010 0.000 0.201 6 D C 1.743 178.033 176.300 -0.016 0.000 0.972 6 D CA 1.042 55.044 54.000 0.003 0.000 0.835 6 D CB -0.082 40.733 40.800 0.025 0.000 0.966 6 D HN 0.430 nan 8.370 nan 0.000 0.476 7 K N 0.000 120.392 120.400 -0.014 0.000 2.097 7 K HA -0.039 4.287 4.320 0.010 0.000 0.205 7 K C 2.044 178.619 176.600 -0.041 0.000 1.050 7 K CA 0.950 57.217 56.287 -0.033 0.000 0.938 7 K CB 0.027 32.520 32.500 -0.012 0.000 0.718 7 K HN 0.006 nan 8.250 nan 0.000 0.442 8 T N 1.265 115.804 114.554 -0.024 0.000 2.867 8 T HA -0.055 4.301 4.350 0.010 0.000 0.268 8 T C 1.455 176.143 174.700 -0.021 0.000 1.057 8 T CA 0.998 63.086 62.100 -0.019 0.000 1.136 8 T CB -0.113 68.748 68.868 -0.012 0.000 0.874 8 T HN 0.181 nan 8.240 nan 0.000 0.466 9 N N 0.993 119.678 118.700 -0.025 0.000 2.092 9 N HA -0.023 4.723 4.740 0.010 0.000 0.189 9 N C 2.063 177.554 175.510 -0.032 0.000 1.040 9 N CA 0.734 53.772 53.050 -0.020 0.000 0.845 9 N CB -0.950 37.528 38.487 -0.016 0.000 1.017 9 N HN 0.128 nan 8.380 nan 0.000 0.426 10 V N 2.039 121.896 119.914 -0.095 0.000 2.278 10 V HA -0.284 3.842 4.120 0.010 0.000 0.251 10 V C 2.257 178.294 176.094 -0.095 0.000 1.062 10 V CA 1.675 63.853 62.300 -0.205 0.000 1.038 10 V CB -0.440 31.039 31.823 -0.574 0.000 0.646 10 V HN 0.348 nan 8.190 nan 0.000 0.447 11 K N -0.300 120.054 120.400 -0.077 0.000 2.044 11 K HA -0.209 4.117 4.320 0.010 0.000 0.210 11 K C 2.281 178.908 176.600 0.045 0.000 1.049 11 K CA 1.691 57.974 56.287 -0.008 0.000 0.927 11 K CB -0.436 32.054 32.500 -0.017 0.000 0.713 11 K HN 0.517 nan 8.250 nan 0.000 0.443 12 A N 1.322 124.158 122.820 0.028 0.000 1.855 12 A HA -0.074 4.252 4.320 0.010 0.000 0.215 12 A C 2.375 179.992 177.584 0.054 0.000 1.191 12 A CA 1.724 53.781 52.037 0.033 0.000 0.613 12 A CB -0.857 18.154 19.000 0.019 0.000 0.829 12 A HN 0.336 nan 8.150 nan 0.000 0.442 13 A N -1.297 121.568 122.820 0.075 0.000 1.859 13 A HA -0.261 4.065 4.320 0.010 0.000 0.217 13 A C 2.192 179.851 177.584 0.125 0.000 1.198 13 A CA 1.607 53.710 52.037 0.109 0.000 0.629 13 A CB -1.171 17.920 19.000 0.152 0.000 0.830 13 A HN 0.822 nan 8.150 nan 0.000 0.446 14 W N 0.548 121.840 121.300 -0.013 0.000 2.392 14 W HA -0.113 4.554 4.660 0.011 0.000 0.279 14 W C 2.161 178.685 176.519 0.009 0.000 1.225 14 W CA 1.284 58.631 57.345 0.003 0.000 1.233 14 W CB -0.360 29.077 29.460 -0.039 0.000 1.122 14 W HN 0.433 nan 8.180 nan 0.000 0.561 15 G N 0.549 109.402 108.800 0.088 0.000 2.470 15 G HA2 -0.257 3.709 3.960 0.010 0.000 0.220 15 G HA3 -0.257 3.709 3.960 0.010 0.000 0.220 15 G C 1.612 176.476 174.900 -0.060 0.000 1.121 15 G CA 0.611 45.721 45.100 0.017 0.000 0.766 15 G HN 0.105 nan 8.290 nan 0.000 0.553 16 K N 0.078 120.430 120.400 -0.080 0.000 2.137 16 K HA 0.123 4.449 4.320 0.010 0.000 0.202 16 K C 2.559 179.056 176.600 -0.172 0.000 1.052 16 K CA 0.279 56.511 56.287 -0.091 0.000 0.961 16 K CB -0.428 32.044 32.500 -0.048 0.000 0.741 16 K HN 0.236 nan 8.250 nan 0.000 0.452 17 V N 1.400 121.136 119.914 -0.296 0.000 2.392 17 V HA -0.224 3.902 4.120 0.010 0.000 0.249 17 V C 1.889 177.757 176.094 -0.377 0.000 1.059 17 V CA 1.724 63.765 62.300 -0.431 0.000 1.051 17 V CB -1.282 30.014 31.823 -0.879 0.000 0.658 17 V HN 0.558 nan 8.190 nan 0.000 0.455 18 G N 0.465 109.081 108.800 -0.308 0.000 2.651 18 G HA2 -0.410 3.555 3.960 0.010 0.000 0.387 18 G HA3 -0.410 3.555 3.960 0.010 0.000 0.387 18 G C 1.235 176.052 174.900 -0.138 0.000 1.291 18 G CA 1.204 46.209 45.100 -0.159 0.000 0.958 18 G HN 1.179 nan 8.290 nan 0.000 0.549 19 A N -0.860 121.915 122.820 -0.075 0.000 2.298 19 A HA -0.026 4.299 4.320 0.010 0.000 0.215 19 A C 1.587 178.954 177.584 -0.362 0.000 1.193 19 A CA 2.129 54.066 52.037 -0.167 0.000 0.697 19 A CB -0.611 18.285 19.000 -0.173 0.000 0.774 19 A HN 0.726 nan 8.150 nan 0.000 0.492 20 H N -2.004 116.815 119.070 -0.419 0.000 2.672 20 H HA 0.338 4.899 4.556 0.010 0.000 0.277 20 H C 2.004 176.910 175.328 -0.703 0.000 1.074 20 H CA 0.451 56.102 56.048 -0.660 0.000 1.173 20 H CB 0.272 29.368 29.762 -1.109 0.000 1.558 20 H HN 0.542 nan 8.280 nan 0.000 0.539 21 A N 1.026 123.657 122.820 -0.315 0.000 2.024 21 A HA -0.097 4.229 4.320 0.010 0.000 0.220 21 A C 2.500 180.092 177.584 0.014 0.000 1.164 21 A CA 1.517 53.486 52.037 -0.114 0.000 0.643 21 A CB -0.719 18.368 19.000 0.145 0.000 0.806 21 A HN 0.452 nan 8.150 nan 0.000 0.451 22 G N -0.015 108.750 108.800 -0.058 0.000 2.496 22 G HA2 -0.154 3.812 3.960 0.010 0.000 0.214 22 G HA3 -0.154 3.812 3.960 0.010 0.000 0.214 22 G C 1.275 176.174 174.900 -0.001 0.000 1.234 22 G CA 0.742 45.835 45.100 -0.011 0.000 0.807 22 G HN 0.601 nan 8.290 nan 0.000 0.543 23 E N 0.140 120.293 120.200 -0.077 0.000 2.136 23 E HA -0.290 4.066 4.350 0.010 0.000 0.208 23 E C 2.243 178.944 176.600 0.168 0.000 1.035 23 E CA 1.636 58.036 56.400 0.001 0.000 0.838 23 E CB -0.519 29.141 29.700 -0.066 0.000 0.748 23 E HN 0.522 nan 8.360 nan 0.000 0.459 24 Y N 0.597 120.857 120.300 -0.066 0.000 2.220 24 Y HA -0.005 4.551 4.550 0.010 0.000 0.291 24 Y C 2.790 178.700 175.900 0.016 0.000 1.129 24 Y CA 0.772 58.832 58.100 -0.066 0.000 1.161 24 Y CB -1.285 37.099 38.460 -0.126 0.000 0.997 24 Y HN 0.106 nan 8.280 nan 0.000 0.522 25 G N -0.214 108.708 108.800 0.203 0.000 2.418 25 G HA2 -0.212 3.754 3.960 0.010 0.000 0.217 25 G HA3 -0.212 3.754 3.960 0.010 0.000 0.217 25 G C 1.954 176.898 174.900 0.074 0.000 1.158 25 G CA 1.212 46.391 45.100 0.131 0.000 0.771 25 G HN 0.437 nan 8.290 nan 0.000 0.545 26 A N 0.254 123.127 122.820 0.089 0.000 2.019 26 A HA -0.000 4.326 4.320 0.010 0.000 0.219 26 A C 2.123 179.753 177.584 0.077 0.000 1.164 26 A CA 1.970 54.059 52.037 0.087 0.000 0.644 26 A CB -0.304 18.754 19.000 0.096 0.000 0.805 26 A HN 0.492 nan 8.150 nan 0.000 0.449 27 E N -0.372 119.880 120.200 0.087 0.000 2.051 27 E HA -0.010 4.346 4.350 0.010 0.000 0.189 27 E C 2.304 178.904 176.600 -0.000 0.000 0.979 27 E CA 0.696 57.136 56.400 0.066 0.000 0.803 27 E CB -0.203 29.559 29.700 0.104 0.000 0.761 27 E HN 0.524 nan 8.360 nan 0.000 0.451 28 A N 1.498 124.317 122.820 -0.003 0.000 1.903 28 A HA -0.229 4.096 4.320 0.010 0.000 0.219 28 A C 2.207 179.710 177.584 -0.135 0.000 1.191 28 A CA 1.471 53.479 52.037 -0.048 0.000 0.638 28 A CB -0.901 18.093 19.000 -0.011 0.000 0.823 28 A HN 0.277 nan 8.150 nan 0.000 0.451 29 L N -1.222 119.891 121.223 -0.184 0.000 1.989 29 L HA -0.234 4.112 4.340 0.010 0.000 0.211 29 L C 2.713 179.237 176.870 -0.576 0.000 1.071 29 L CA 1.959 56.523 54.840 -0.460 0.000 0.749 29 L CB -0.708 41.162 42.059 -0.315 0.000 0.890 29 L HN 0.554 nan 8.230 nan 0.000 0.431 30 E N 0.330 120.429 120.200 -0.169 0.000 2.070 30 E HA -0.265 4.091 4.350 0.010 0.000 0.197 30 E C 2.367 178.945 176.600 -0.037 0.000 1.004 30 E CA 1.513 57.919 56.400 0.009 0.000 0.805 30 E CB 0.073 29.815 29.700 0.070 0.000 0.744 30 E HN 0.383 nan 8.360 nan 0.000 0.451 31 R N -0.160 120.293 120.500 -0.079 0.000 2.092 31 R HA -0.082 4.264 4.340 0.010 0.000 0.231 31 R C 2.497 178.764 176.300 -0.055 0.000 1.119 31 R CA 1.336 57.398 56.100 -0.063 0.000 0.970 31 R CB -0.292 29.968 30.300 -0.065 0.000 0.864 31 R HN 0.320 nan 8.270 nan 0.000 0.440 32 M N 0.185 119.713 119.600 -0.120 0.000 2.132 32 M HA -0.140 4.346 4.480 0.010 0.000 0.263 32 M C 1.276 177.605 176.300 0.048 0.000 1.065 32 M CA 1.764 57.050 55.300 -0.023 0.000 1.122 32 M CB 0.014 32.505 32.600 -0.181 0.000 1.365 32 M HN 0.032 nan 8.290 nan 0.000 0.411 33 F N 0.623 120.615 119.950 0.070 0.000 2.186 33 F HA -0.149 4.383 4.527 0.009 0.000 0.299 33 F C 2.191 178.007 175.800 0.027 0.000 1.090 33 F CA 1.026 59.058 58.000 0.053 0.000 1.307 33 F CB -1.198 37.805 39.000 0.005 0.000 1.019 33 F HN 0.137 nan 8.300 nan 0.000 0.489 34 L N -0.982 120.338 121.223 0.161 0.000 2.005 34 L HA -0.188 4.158 4.340 0.010 0.000 0.207 34 L C 2.395 179.224 176.870 -0.069 0.000 1.072 34 L CA 1.570 56.434 54.840 0.039 0.000 0.744 34 L CB -0.791 41.264 42.059 -0.007 0.000 0.895 34 L HN 0.064 nan 8.230 nan 0.000 0.433 35 S N -1.091 114.493 115.700 -0.194 0.000 2.436 35 S HA 0.017 4.493 4.470 0.010 0.000 0.228 35 S C 0.369 174.481 174.600 -0.813 0.000 1.014 35 S CA 0.735 58.604 58.200 -0.552 0.000 0.950 35 S CB -0.010 62.728 63.200 -0.771 0.000 0.784 35 S HN 0.204 nan 8.310 nan 0.000 0.504 36 F N 0.853 120.855 119.950 0.086 0.000 2.686 36 F HA 0.371 4.904 4.527 0.010 0.000 0.365 36 F C -2.319 173.568 175.800 0.146 0.000 1.196 36 F CA -2.167 55.893 58.000 0.099 0.000 1.198 36 F CB 1.410 40.463 39.000 0.088 0.000 1.454 36 F HN -0.070 nan 8.300 nan 0.000 0.539 37 P HA -0.167 nan 4.420 nan 0.000 0.221 37 P C 1.739 179.169 177.300 0.216 0.000 1.145 37 P CA 1.514 64.732 63.100 0.196 0.000 0.795 37 P CB -0.174 31.596 31.700 0.116 0.000 0.775 38 T N -3.037 111.658 114.554 0.234 0.000 2.788 38 T HA -0.180 4.175 4.350 0.010 0.000 0.268 38 T C 1.733 176.606 174.700 0.288 0.000 1.044 38 T CA 2.122 64.347 62.100 0.208 0.000 1.139 38 T CB -2.029 66.952 68.868 0.189 0.000 0.867 38 T HN 0.227 nan 8.240 nan 0.000 0.454 39 T N 0.638 115.423 114.554 0.386 0.000 2.918 39 T HA -0.089 4.267 4.350 0.010 0.000 0.271 39 T C 1.748 176.824 174.700 0.625 0.000 1.104 39 T CA 1.085 63.508 62.100 0.539 0.000 1.114 39 T CB -0.584 68.585 68.868 0.502 0.000 0.855 39 T HN 0.475 nan 8.240 nan 0.000 0.518 40 K N 1.187 121.819 120.400 0.387 0.000 2.283 40 K HA -0.064 4.262 4.320 0.010 0.000 0.202 40 K C 2.646 179.348 176.600 0.171 0.000 1.048 40 K CA 1.536 57.932 56.287 0.182 0.000 0.948 40 K CB -0.460 32.049 32.500 0.015 0.000 0.742 40 K HN 0.709 nan 8.250 nan 0.000 0.458 41 T N -1.749 112.864 114.554 0.097 0.000 2.977 41 T HA -0.156 4.200 4.350 0.010 0.000 0.271 41 T C 1.470 176.007 174.700 -0.271 0.000 1.105 41 T CA 0.935 62.961 62.100 -0.123 0.000 1.116 41 T CB -0.317 68.397 68.868 -0.258 0.000 0.878 41 T HN 0.207 nan 8.240 nan 0.000 0.509 42 Y N 0.064 120.365 120.300 0.001 0.000 2.482 42 Y HA 0.414 4.970 4.550 0.010 0.000 0.270 42 Y C 0.361 175.897 175.900 -0.607 0.000 1.152 42 Y CA -0.823 57.104 58.100 -0.288 0.000 1.292 42 Y CB 0.105 38.326 38.460 -0.399 0.000 1.070 42 Y HN 0.230 nan 8.280 nan 0.000 0.528 43 F N 0.473 120.411 119.950 -0.020 0.000 2.597 43 F HA 0.362 4.895 4.527 0.010 0.000 0.336 43 F C -1.931 173.807 175.800 -0.103 0.000 1.432 43 F CA -2.446 55.401 58.000 -0.255 0.000 1.120 43 F CB 0.555 39.200 39.000 -0.592 0.000 1.253 43 F HN -0.115 nan 8.300 nan 0.000 0.546 44 P HA -0.139 nan 4.420 nan 0.000 0.231 44 P C 1.261 178.686 177.300 0.208 0.000 1.168 44 P CA 1.375 64.558 63.100 0.138 0.000 0.779 44 P CB -0.116 31.638 31.700 0.090 0.000 0.844 45 H N -2.239 116.914 119.070 0.138 0.000 2.551 45 H HA 0.198 4.760 4.556 0.010 0.000 0.266 45 H C 0.562 176.097 175.328 0.344 0.000 0.977 45 H CA -0.409 55.756 56.048 0.196 0.000 1.163 45 H CB -1.129 28.739 29.762 0.177 0.000 1.381 45 H HN 0.122 nan 8.280 nan 0.000 0.581 46 F N 1.523 121.346 119.950 -0.211 0.000 2.375 46 F HA 0.212 4.744 4.527 0.009 0.000 0.317 46 F C 0.295 176.034 175.800 -0.102 0.000 1.124 46 F CA -1.175 56.713 58.000 -0.187 0.000 1.050 46 F CB 1.255 40.134 39.000 -0.201 0.000 1.314 46 F HN 0.046 nan 8.300 nan 0.000 0.511 47 D N 1.494 121.909 120.400 0.026 0.000 2.414 47 D HA 0.273 4.919 4.640 0.010 0.000 0.232 47 D C -0.601 175.699 176.300 0.001 0.000 1.070 47 D CA -0.254 53.742 54.000 -0.007 0.000 0.839 47 D CB 0.714 41.486 40.800 -0.047 0.000 1.079 47 D HN 0.377 nan 8.370 nan 0.000 0.521 48 L N 2.835 124.045 121.223 -0.021 0.000 2.848 48 L HA 0.222 4.568 4.340 0.010 0.000 0.240 48 L C 0.821 177.701 176.870 0.017 0.000 1.232 48 L CA -0.446 54.363 54.840 -0.052 0.000 1.031 48 L CB -0.438 41.470 42.059 -0.252 0.000 1.338 48 L HN 0.358 nan 8.230 nan 0.000 0.509 49 S N -2.187 113.531 115.700 0.031 0.000 2.596 49 S HA 0.092 4.568 4.470 0.010 0.000 0.260 49 S C 0.146 174.819 174.600 0.122 0.000 1.336 49 S CA -0.559 57.679 58.200 0.063 0.000 0.993 49 S CB 0.591 63.814 63.200 0.038 0.000 0.923 49 S HN 0.323 nan 8.310 nan 0.000 0.567 50 H N 0.207 119.294 119.070 0.029 0.000 2.897 50 H HA 0.375 4.936 4.556 0.010 0.000 0.347 50 H C 1.576 176.922 175.328 0.030 0.000 1.068 50 H CA 0.853 56.922 56.048 0.036 0.000 1.426 50 H CB -0.218 29.560 29.762 0.028 0.000 1.410 50 H HN 1.198 nan 8.280 nan 0.000 0.597 51 G N 3.472 112.198 108.800 -0.123 0.000 2.187 51 G HA2 -0.316 3.650 3.960 0.010 0.000 0.261 51 G HA3 -0.316 3.650 3.960 0.010 0.000 0.261 51 G C 0.499 175.357 174.900 -0.071 0.000 1.000 51 G CA 0.815 45.796 45.100 -0.198 0.000 0.718 51 G HN 1.050 nan 8.290 nan 0.000 0.519 52 S N -0.487 115.210 115.700 -0.005 0.000 2.558 52 S HA 0.526 5.002 4.470 0.010 0.000 0.287 52 S C 1.797 176.380 174.600 -0.028 0.000 1.321 52 S CA 0.649 58.837 58.200 -0.019 0.000 1.048 52 S CB 1.331 64.531 63.200 -0.001 0.000 0.844 52 S HN 1.715 nan 8.310 nan 0.000 0.512 53 A N 3.247 126.031 122.820 -0.061 0.000 1.970 53 A HA 0.015 4.341 4.320 0.010 0.000 0.216 53 A C 2.296 179.829 177.584 -0.086 0.000 1.170 53 A CA 0.902 52.903 52.037 -0.060 0.000 0.645 53 A CB -0.592 18.368 19.000 -0.067 0.000 0.816 53 A HN 0.940 nan 8.150 nan 0.000 0.447 54 Q N -0.204 119.485 119.800 -0.185 0.000 2.016 54 Q HA -0.107 4.239 4.340 0.010 0.000 0.200 54 Q C 2.060 177.988 176.000 -0.119 0.000 0.978 54 Q CA 1.708 57.278 55.803 -0.387 0.000 0.833 54 Q CB -0.452 27.737 28.738 -0.914 0.000 0.895 54 Q HN 0.455 nan 8.270 nan 0.000 0.427 55 V N 1.491 121.425 119.914 0.034 0.000 2.720 55 V HA -0.232 3.894 4.120 0.010 0.000 0.256 55 V C 2.054 178.265 176.094 0.195 0.000 1.082 55 V CA 1.505 63.956 62.300 0.251 0.000 1.101 55 V CB -0.501 31.468 31.823 0.242 0.000 0.693 55 V HN 0.271 nan 8.190 nan 0.000 0.479 56 K N 0.362 120.825 120.400 0.105 0.000 1.975 56 K HA -0.031 4.295 4.320 0.010 0.000 0.217 56 K C 2.333 179.002 176.600 0.115 0.000 1.037 56 K CA 1.311 57.650 56.287 0.086 0.000 0.971 56 K CB -0.997 31.525 32.500 0.037 0.000 0.749 56 K HN 0.423 nan 8.250 nan 0.000 0.444 57 G N 0.881 109.738 108.800 0.095 0.000 2.624 57 G HA2 -0.379 3.587 3.960 0.010 0.000 0.221 57 G HA3 -0.379 3.587 3.960 0.010 0.000 0.221 57 G C 1.379 176.404 174.900 0.209 0.000 1.169 57 G CA 1.993 47.164 45.100 0.119 0.000 0.771 57 G HN 0.436 nan 8.290 nan 0.000 0.598 58 H N 1.125 120.301 119.070 0.178 0.000 2.353 58 H HA -0.061 4.501 4.556 0.009 0.000 0.298 58 H C 2.732 178.171 175.328 0.185 0.000 1.103 58 H CA 1.943 58.144 56.048 0.254 0.000 1.293 58 H CB -0.807 29.215 29.762 0.433 0.000 1.372 58 H HN 0.258 nan 8.280 nan 0.000 0.501 59 G N 0.376 109.251 108.800 0.124 0.000 2.440 59 G HA2 -0.289 3.677 3.960 0.010 0.000 0.218 59 G HA3 -0.289 3.677 3.960 0.010 0.000 0.218 59 G C 1.798 176.727 174.900 0.047 0.000 1.154 59 G CA 0.778 45.904 45.100 0.043 0.000 0.767 59 G HN 0.370 nan 8.290 nan 0.000 0.552 60 K N 0.294 120.736 120.400 0.070 0.000 2.097 60 K HA -0.031 4.295 4.320 0.010 0.000 0.205 60 K C 2.570 179.215 176.600 0.075 0.000 1.050 60 K CA 1.045 57.373 56.287 0.068 0.000 0.938 60 K CB -0.122 32.413 32.500 0.058 0.000 0.718 60 K HN 0.236 nan 8.250 nan 0.000 0.442 61 K N 0.152 120.601 120.400 0.081 0.000 2.025 61 K HA -0.094 4.232 4.320 0.010 0.000 0.207 61 K C 2.063 178.692 176.600 0.047 0.000 1.049 61 K CA 1.178 57.519 56.287 0.091 0.000 0.933 61 K CB -0.098 32.504 32.500 0.169 0.000 0.714 61 K HN -0.077 nan 8.250 nan 0.000 0.438 62 V N 1.438 121.325 119.914 -0.045 0.000 2.287 62 V HA -0.290 3.836 4.120 0.010 0.000 0.248 62 V C 2.342 178.460 176.094 0.040 0.000 1.053 62 V CA 2.179 64.449 62.300 -0.050 0.000 1.027 62 V CB -0.700 31.034 31.823 -0.149 0.000 0.646 62 V HN 0.396 nan 8.190 nan 0.000 0.447 63 A N -0.362 122.514 122.820 0.093 0.000 1.898 63 A HA -0.245 4.081 4.320 0.010 0.000 0.216 63 A C 1.977 179.680 177.584 0.197 0.000 1.181 63 A CA 1.963 54.126 52.037 0.210 0.000 0.620 63 A CB -0.701 18.455 19.000 0.260 0.000 0.819 63 A HN 0.526 nan 8.150 nan 0.000 0.442 64 D N 0.131 120.614 120.400 0.139 0.000 2.133 64 D HA -0.113 4.533 4.640 0.010 0.000 0.195 64 D C 2.188 178.549 176.300 0.101 0.000 0.997 64 D CA 1.648 55.724 54.000 0.126 0.000 0.840 64 D CB -0.342 40.515 40.800 0.095 0.000 0.947 64 D HN 0.424 nan 8.370 nan 0.000 0.452 65 A N 0.163 123.026 122.820 0.073 0.000 1.933 65 A HA -0.116 4.210 4.320 0.010 0.000 0.218 65 A C 2.340 179.929 177.584 0.008 0.000 1.175 65 A CA 0.896 52.958 52.037 0.043 0.000 0.628 65 A CB -0.668 18.359 19.000 0.045 0.000 0.814 65 A HN 0.247 nan 8.150 nan 0.000 0.444 66 L N -0.774 120.435 121.223 -0.024 0.000 2.093 66 L HA -0.147 4.199 4.340 0.010 0.000 0.208 66 L C 2.769 179.538 176.870 -0.167 0.000 1.085 66 L CA 1.610 56.362 54.840 -0.147 0.000 0.755 66 L CB -1.085 40.768 42.059 -0.344 0.000 0.904 66 L HN 0.342 nan 8.230 nan 0.000 0.435 67 T N -0.401 114.144 114.554 -0.015 0.000 2.607 67 T HA -0.269 4.087 4.350 0.010 0.000 0.267 67 T C 1.661 176.419 174.700 0.096 0.000 1.049 67 T CA 2.169 64.333 62.100 0.107 0.000 1.162 67 T CB -0.478 68.539 68.868 0.249 0.000 0.863 67 T HN 0.346 nan 8.240 nan 0.000 0.424 68 N N 1.054 119.817 118.700 0.104 0.000 2.205 68 N HA -0.077 4.668 4.740 0.010 0.000 0.186 68 N C 1.876 177.489 175.510 0.172 0.000 1.015 68 N CA 1.205 54.343 53.050 0.147 0.000 0.862 68 N CB -0.330 38.194 38.487 0.061 0.000 0.986 68 N HN 0.388 nan 8.380 nan 0.000 0.429 69 A N 0.059 122.928 122.820 0.083 0.000 1.865 69 A HA -0.123 4.203 4.320 0.010 0.000 0.217 69 A C 2.384 180.077 177.584 0.182 0.000 1.191 69 A CA 1.802 53.906 52.037 0.111 0.000 0.623 69 A CB -1.090 17.953 19.000 0.072 0.000 0.826 69 A HN 0.186 nan 8.150 nan 0.000 0.444 70 V N -0.034 119.937 119.914 0.095 0.000 2.255 70 V HA -0.281 3.845 4.120 0.010 0.000 0.247 70 V C 3.058 179.175 176.094 0.039 0.000 1.051 70 V CA 2.056 64.350 62.300 -0.009 0.000 1.018 70 V CB -1.343 30.380 31.823 -0.168 0.000 0.641 70 V HN 0.642 nan 8.190 nan 0.000 0.445 71 A N -0.898 121.965 122.820 0.072 0.000 2.084 71 A HA -0.259 4.067 4.320 0.010 0.000 0.221 71 A C 1.662 179.166 177.584 -0.133 0.000 1.161 71 A CA 2.231 54.265 52.037 -0.005 0.000 0.653 71 A CB -0.658 18.360 19.000 0.031 0.000 0.802 71 A HN 0.800 nan 8.150 nan 0.000 0.457 72 H N -2.556 116.532 119.070 0.030 0.000 2.512 72 H HA 0.263 4.826 4.556 0.012 0.000 0.276 72 H C 1.274 176.626 175.328 0.041 0.000 1.126 72 H CA 0.230 56.296 56.048 0.030 0.000 1.060 72 H CB 0.306 30.084 29.762 0.028 0.000 1.646 72 H HN 0.139 nan 8.280 nan 0.000 0.571 73 V N 0.514 120.507 119.914 0.133 0.000 2.511 73 V HA -0.338 3.788 4.120 0.010 0.000 0.257 73 V C 1.396 177.547 176.094 0.095 0.000 1.088 73 V CA 2.398 64.776 62.300 0.130 0.000 1.098 73 V CB -0.004 31.868 31.823 0.082 0.000 0.674 73 V HN 0.532 nan 8.190 nan 0.000 0.470 74 D N -0.527 119.915 120.400 0.071 0.000 2.183 74 D HA -0.076 4.570 4.640 0.010 0.000 0.203 74 D C 1.184 177.520 176.300 0.061 0.000 0.969 74 D CA 1.646 55.678 54.000 0.053 0.000 0.842 74 D CB -0.043 40.776 40.800 0.032 0.000 0.957 74 D HN 0.639 nan 8.370 nan 0.000 0.484 75 D N -0.608 119.847 120.400 0.091 0.000 2.891 75 D HA 0.156 4.802 4.640 0.010 0.000 0.332 75 D C 1.469 177.809 176.300 0.067 0.000 1.369 75 D CA -0.151 53.896 54.000 0.077 0.000 0.827 75 D CB -0.007 40.850 40.800 0.095 0.000 1.141 75 D HN -0.137 nan 8.370 nan 0.000 0.464 76 M N 0.245 119.879 119.600 0.058 0.000 2.110 76 M HA -0.132 4.354 4.480 0.010 0.000 0.257 76 M C -0.773 175.518 176.300 -0.016 0.000 1.071 76 M CA 2.114 57.429 55.300 0.025 0.000 1.096 76 M CB -1.085 31.520 32.600 0.008 0.000 1.300 76 M HN 0.134 nan 8.290 nan 0.000 0.411 77 P HA -0.187 nan 4.420 nan 0.000 0.217 77 P C 0.667 177.951 177.300 -0.028 0.000 1.162 77 P CA 1.704 64.787 63.100 -0.028 0.000 0.901 77 P CB -0.259 31.430 31.700 -0.019 0.000 0.793 78 N N -1.219 117.470 118.700 -0.019 0.000 2.142 78 N HA -0.079 4.667 4.740 0.010 0.000 0.186 78 N C 1.741 177.218 175.510 -0.055 0.000 1.023 78 N CA 1.432 54.468 53.050 -0.023 0.000 0.852 78 N CB -1.029 37.455 38.487 -0.005 0.000 0.998 78 N HN 0.027 nan 8.380 nan 0.000 0.424 79 A N 0.297 123.059 122.820 -0.095 0.000 1.933 79 A HA -0.048 4.278 4.320 0.010 0.000 0.218 79 A C 1.949 179.466 177.584 -0.113 0.000 1.175 79 A CA 1.091 53.014 52.037 -0.190 0.000 0.628 79 A CB -0.595 18.195 19.000 -0.351 0.000 0.814 79 A HN 0.263 nan 8.150 nan 0.000 0.444 80 L N -0.890 120.290 121.223 -0.072 0.000 2.567 80 L HA 0.011 4.357 4.340 0.010 0.000 0.225 80 L C 2.527 179.384 176.870 -0.022 0.000 1.119 80 L CA 0.569 55.383 54.840 -0.042 0.000 0.871 80 L CB -0.182 41.847 42.059 -0.049 0.000 1.036 80 L HN 0.458 nan 8.230 nan 0.000 0.459 81 S N 0.991 116.675 115.700 -0.027 0.000 2.380 81 S HA -0.354 4.122 4.470 0.010 0.000 0.229 81 S C 2.175 176.771 174.600 -0.007 0.000 1.050 81 S CA 2.055 60.245 58.200 -0.017 0.000 1.100 81 S CB -0.095 63.096 63.200 -0.015 0.000 0.984 81 S HN 0.521 nan 8.310 nan 0.000 0.434 82 A N 0.289 123.107 122.820 -0.003 0.000 2.019 82 A HA 0.031 4.357 4.320 0.010 0.000 0.219 82 A C 2.096 179.695 177.584 0.025 0.000 1.164 82 A CA 1.478 53.519 52.037 0.007 0.000 0.644 82 A CB -0.598 18.406 19.000 0.007 0.000 0.805 82 A HN 0.540 nan 8.150 nan 0.000 0.449 83 L N 0.396 121.647 121.223 0.047 0.000 2.179 83 L HA -0.061 4.285 4.340 0.010 0.000 0.208 83 L C 2.742 179.724 176.870 0.186 0.000 1.096 83 L CA 2.258 57.173 54.840 0.125 0.000 0.779 83 L CB -0.362 41.772 42.059 0.124 0.000 0.922 83 L HN 0.496 nan 8.230 nan 0.000 0.443 84 S N -2.423 113.326 115.700 0.081 0.000 2.461 84 S HA -0.089 4.386 4.470 0.010 0.000 0.228 84 S C 1.639 176.227 174.600 -0.019 0.000 1.005 84 S CA 0.722 58.954 58.200 0.054 0.000 0.942 84 S CB -0.383 62.812 63.200 -0.009 0.000 0.776 84 S HN 0.384 nan 8.310 nan 0.000 0.514 85 D N 1.579 121.942 120.400 -0.061 0.000 2.123 85 D HA 0.045 4.691 4.640 0.010 0.000 0.200 85 D C 1.865 178.069 176.300 -0.160 0.000 0.976 85 D CA 0.726 54.618 54.000 -0.179 0.000 0.831 85 D CB -0.431 40.328 40.800 -0.069 0.000 0.974 85 D HN 0.364 nan 8.370 nan 0.000 0.469 86 L N 0.351 121.540 121.223 -0.057 0.000 2.017 86 L HA -0.171 4.174 4.340 0.010 0.000 0.208 86 L C 1.920 178.710 176.870 -0.133 0.000 1.073 86 L CA 1.939 56.727 54.840 -0.088 0.000 0.745 86 L CB -0.438 41.562 42.059 -0.100 0.000 0.894 86 L HN 0.054 nan 8.230 nan 0.000 0.432 87 H N -1.113 117.951 119.070 -0.009 0.000 2.502 87 H HA 0.131 4.692 4.556 0.009 0.000 0.283 87 H C 2.078 177.326 175.328 -0.134 0.000 1.015 87 H CA 0.974 57.045 56.048 0.040 0.000 1.298 87 H CB -0.049 29.845 29.762 0.220 0.000 1.411 87 H HN 0.520 nan 8.280 nan 0.000 0.556 88 A N 0.257 122.986 122.820 -0.152 0.000 1.840 88 A HA -0.131 4.195 4.320 0.010 0.000 0.214 88 A C 1.387 178.746 177.584 -0.376 0.000 1.198 88 A CA 1.432 53.168 52.037 -0.501 0.000 0.608 88 A CB -0.168 18.497 19.000 -0.558 0.000 0.839 88 A HN 0.395 nan 8.150 nan 0.000 0.443 89 H N -1.513 117.462 119.070 -0.159 0.000 2.648 89 H HA 0.207 4.767 4.556 0.006 0.000 0.265 89 H C 1.637 176.901 175.328 -0.107 0.000 0.961 89 H CA 1.169 57.142 56.048 -0.125 0.000 1.185 89 H CB 0.428 30.145 29.762 -0.074 0.000 1.449 89 H HN 0.623 nan 8.280 nan 0.000 0.523 90 K N 0.573 120.968 120.400 -0.008 0.000 2.363 90 K HA 0.111 4.437 4.320 0.010 0.000 0.215 90 K C 1.693 178.258 176.600 -0.059 0.000 1.179 90 K CA 0.060 56.326 56.287 -0.034 0.000 0.856 90 K CB 0.162 32.635 32.500 -0.046 0.000 1.371 90 K HN 0.012 nan 8.250 nan 0.000 0.455 91 L N 1.104 122.278 121.223 -0.082 0.000 2.005 91 L HA 0.025 4.371 4.340 0.010 0.000 0.207 91 L C 0.367 177.239 176.870 0.004 0.000 1.072 91 L CA 0.985 55.788 54.840 -0.061 0.000 0.744 91 L CB -0.431 41.560 42.059 -0.113 0.000 0.895 91 L HN 0.295 nan 8.230 nan 0.000 0.433 92 R N -0.359 120.117 120.500 -0.039 0.000 3.076 92 R HA -0.112 4.233 4.340 0.010 0.000 0.261 92 R C -1.089 175.305 176.300 0.158 0.000 0.930 92 R CA -0.258 55.791 56.100 -0.086 0.000 0.649 92 R CB -2.006 28.245 30.300 -0.081 0.000 1.350 92 R HN 0.080 nan 8.270 nan 0.000 0.453 93 V N 1.778 121.854 119.914 0.269 0.000 2.432 93 V HA 0.074 4.200 4.120 0.010 0.000 0.275 93 V C 0.983 177.321 176.094 0.407 0.000 1.043 93 V CA -0.422 61.984 62.300 0.177 0.000 0.925 93 V CB 1.529 33.304 31.823 -0.080 0.000 0.985 93 V HN 0.316 nan 8.190 nan 0.000 0.466 94 D N 7.025 127.624 120.400 0.332 0.000 2.458 94 D HA 0.046 4.692 4.640 0.010 0.000 0.243 94 D C -1.675 174.766 176.300 0.235 0.000 1.146 94 D CA -1.133 53.049 54.000 0.304 0.000 0.877 94 D CB 1.927 42.883 40.800 0.260 0.000 1.176 94 D HN 0.278 nan 8.370 nan 0.000 0.461 95 P HA -0.105 nan 4.420 nan 0.000 0.229 95 P C 1.269 178.641 177.300 0.119 0.000 1.150 95 P CA 0.348 63.455 63.100 0.011 0.000 0.765 95 P CB 0.294 31.853 31.700 -0.235 0.000 0.783 96 V N -0.669 119.304 119.914 0.098 0.000 2.591 96 V HA -0.164 3.962 4.120 0.010 0.000 0.249 96 V C 1.739 177.849 176.094 0.027 0.000 1.053 96 V CA 1.684 64.009 62.300 0.043 0.000 1.068 96 V CB -1.350 30.488 31.823 0.025 0.000 0.689 96 V HN 0.167 nan 8.190 nan 0.000 0.462 97 N N 0.137 118.852 118.700 0.026 0.000 2.364 97 N HA -0.102 4.644 4.740 0.010 0.000 0.183 97 N C 1.560 176.957 175.510 -0.188 0.000 1.022 97 N CA 1.064 54.048 53.050 -0.108 0.000 0.883 97 N CB -0.277 38.099 38.487 -0.186 0.000 0.965 97 N HN 0.439 nan 8.380 nan 0.000 0.438 98 F N 1.258 121.131 119.950 -0.128 0.000 2.186 98 F HA -0.049 4.483 4.527 0.009 0.000 0.299 98 F C 2.097 177.831 175.800 -0.110 0.000 1.090 98 F CA 0.914 58.834 58.000 -0.132 0.000 1.307 98 F CB -0.039 38.861 39.000 -0.165 0.000 1.019 98 F HN -0.076 nan 8.300 nan 0.000 0.489 99 K N 0.206 120.632 120.400 0.044 0.000 2.148 99 K HA -0.109 4.217 4.320 0.010 0.000 0.204 99 K C 1.861 178.425 176.600 -0.061 0.000 1.050 99 K CA 1.047 57.325 56.287 -0.015 0.000 0.942 99 K CB -0.222 32.247 32.500 -0.051 0.000 0.724 99 K HN 0.286 nan 8.250 nan 0.000 0.446 100 L N 0.489 121.622 121.223 -0.150 0.000 2.068 100 L HA -0.090 4.256 4.340 0.010 0.000 0.204 100 L C 2.315 179.159 176.870 -0.043 0.000 1.076 100 L CA 0.659 55.361 54.840 -0.230 0.000 0.753 100 L CB -0.403 41.384 42.059 -0.453 0.000 0.910 100 L HN 0.181 nan 8.230 nan 0.000 0.439 101 L N -0.516 120.657 121.223 -0.083 0.000 2.012 101 L HA -0.237 4.109 4.340 0.010 0.000 0.210 101 L C 2.670 179.531 176.870 -0.016 0.000 1.073 101 L CA 1.638 56.434 54.840 -0.073 0.000 0.748 101 L CB -0.187 41.779 42.059 -0.156 0.000 0.891 101 L HN 0.287 nan 8.230 nan 0.000 0.431 102 S N -0.999 114.704 115.700 0.004 0.000 2.365 102 S HA -0.307 4.169 4.470 0.010 0.000 0.225 102 S C 1.806 176.461 174.600 0.091 0.000 1.039 102 S CA 1.804 60.030 58.200 0.044 0.000 1.033 102 S CB -0.511 62.719 63.200 0.049 0.000 0.887 102 S HN 0.699 nan 8.310 nan 0.000 0.447 103 H N -0.166 118.921 119.070 0.028 0.000 2.421 103 H HA -0.019 4.543 4.556 0.010 0.000 0.298 103 H C 1.953 177.322 175.328 0.067 0.000 1.087 103 H CA 1.628 57.715 56.048 0.064 0.000 1.330 103 H CB -0.532 29.271 29.762 0.068 0.000 1.388 103 H HN 0.365 nan 8.280 nan 0.000 0.526 104 C N -0.266 119.015 119.300 -0.030 0.000 2.468 104 C HA 0.048 4.514 4.460 0.010 0.000 0.277 104 C C 2.523 177.453 174.990 -0.100 0.000 1.400 104 C CA 0.092 59.051 59.018 -0.098 0.000 1.770 104 C CB -0.915 26.834 27.740 0.015 0.000 1.905 104 C HN 0.555 nan 8.230 nan 0.000 0.519 105 L N 0.304 121.507 121.223 -0.033 0.000 2.156 105 L HA 0.049 4.395 4.340 0.010 0.000 0.208 105 L C 2.147 179.019 176.870 0.003 0.000 1.095 105 L CA 1.583 56.440 54.840 0.027 0.000 0.770 105 L CB -1.000 41.117 42.059 0.097 0.000 0.914 105 L HN 0.312 nan 8.230 nan 0.000 0.439 106 L N -2.273 118.926 121.223 -0.040 0.000 1.993 106 L HA -0.160 4.186 4.340 0.010 0.000 0.206 106 L C 2.446 179.154 176.870 -0.269 0.000 1.074 106 L CA 0.735 55.536 54.840 -0.066 0.000 0.746 106 L CB -0.743 41.320 42.059 0.007 0.000 0.896 106 L HN -0.061 nan 8.230 nan 0.000 0.435 107 V N 0.138 119.849 119.914 -0.338 0.000 2.277 107 V HA -0.430 3.696 4.120 0.010 0.000 0.255 107 V C 2.604 178.497 176.094 -0.336 0.000 1.074 107 V CA 2.656 64.736 62.300 -0.368 0.000 1.058 107 V CB -0.883 30.726 31.823 -0.356 0.000 0.656 107 V HN 0.543 nan 8.190 nan 0.000 0.449 108 T N -0.142 114.264 114.554 -0.247 0.000 2.622 108 T HA -0.171 4.185 4.350 0.010 0.000 0.266 108 T C 1.830 176.368 174.700 -0.269 0.000 1.047 108 T CA 1.909 63.882 62.100 -0.210 0.000 1.159 108 T CB -0.360 68.433 68.868 -0.126 0.000 0.863 108 T HN 0.325 nan 8.240 nan 0.000 0.422 109 L N 0.686 121.768 121.223 -0.234 0.000 2.013 109 L HA -0.223 4.123 4.340 0.010 0.000 0.212 109 L C 3.015 179.676 176.870 -0.347 0.000 1.073 109 L CA 1.501 56.211 54.840 -0.218 0.000 0.753 109 L CB -0.745 41.311 42.059 -0.005 0.000 0.890 109 L HN 0.278 nan 8.230 nan 0.000 0.432 110 A N 0.009 122.434 122.820 -0.657 0.000 1.865 110 A HA -0.233 4.093 4.320 0.010 0.000 0.217 110 A C 2.498 179.790 177.584 -0.487 0.000 1.191 110 A CA 1.925 53.412 52.037 -0.916 0.000 0.623 110 A CB -0.944 17.209 19.000 -1.412 0.000 0.826 110 A HN 0.425 nan 8.150 nan 0.000 0.444 111 A N -1.872 120.677 122.820 -0.452 0.000 2.084 111 A HA -0.214 4.111 4.320 0.010 0.000 0.221 111 A C 1.941 179.230 177.584 -0.492 0.000 1.161 111 A CA 1.793 53.569 52.037 -0.435 0.000 0.653 111 A CB -0.756 17.958 19.000 -0.475 0.000 0.802 111 A HN 0.719 nan 8.150 nan 0.000 0.457 112 H N -1.903 116.972 119.070 -0.324 0.000 2.604 112 H HA 0.306 4.868 4.556 0.010 0.000 0.273 112 H C 0.023 175.255 175.328 -0.159 0.000 0.971 112 H CA 0.496 56.381 56.048 -0.272 0.000 1.249 112 H CB 0.380 29.822 29.762 -0.533 0.000 1.449 112 H HN 0.364 nan 8.280 nan 0.000 0.512 113 L N 2.994 124.187 121.223 -0.050 0.000 2.784 113 L HA 0.208 4.554 4.340 0.010 0.000 0.241 113 L C -1.579 175.300 176.870 0.015 0.000 1.352 113 L CA -1.264 53.577 54.840 0.001 0.000 0.911 113 L CB 1.462 43.544 42.059 0.037 0.000 1.227 113 L HN -0.068 nan 8.230 nan 0.000 0.501 114 P HA -0.272 nan 4.420 nan 0.000 0.217 114 P C 1.353 178.690 177.300 0.061 0.000 1.151 114 P CA 1.776 64.879 63.100 0.006 0.000 0.849 114 P CB 0.520 32.209 31.700 -0.017 0.000 0.787 115 A N 0.090 122.939 122.820 0.049 0.000 1.878 115 A HA -0.103 4.223 4.320 0.010 0.000 0.213 115 A C 2.148 179.775 177.584 0.072 0.000 1.192 115 A CA 1.221 53.289 52.037 0.052 0.000 0.619 115 A CB -1.018 18.000 19.000 0.029 0.000 0.837 115 A HN 0.062 nan 8.150 nan 0.000 0.446 116 E N -0.824 119.426 120.200 0.082 0.000 2.265 116 E HA -0.064 4.292 4.350 0.010 0.000 0.196 116 E C 0.461 177.134 176.600 0.122 0.000 0.996 116 E CA 0.320 56.772 56.400 0.087 0.000 0.832 116 E CB -0.352 29.398 29.700 0.084 0.000 0.756 116 E HN 0.545 nan 8.360 nan 0.000 0.491 117 F N 2.189 122.140 119.950 0.002 0.000 2.727 117 F HA 0.048 4.581 4.527 0.009 0.000 0.349 117 F C 0.512 176.332 175.800 0.034 0.000 1.172 117 F CA -0.310 57.693 58.000 0.004 0.000 1.355 117 F CB -0.768 38.209 39.000 -0.039 0.000 1.546 117 F HN -0.189 nan 8.300 nan 0.000 0.596 118 T N -0.627 113.862 114.554 -0.109 0.000 2.748 118 T HA 0.149 4.505 4.350 0.010 0.000 0.304 118 T C -1.568 173.005 174.700 -0.211 0.000 1.041 118 T CA -1.430 60.609 62.100 -0.102 0.000 1.033 118 T CB 1.003 69.839 68.868 -0.053 0.000 0.995 118 T HN 0.079 nan 8.240 nan 0.000 0.536 119 P HA 0.111 nan 4.420 nan 0.000 0.228 119 P C 0.964 178.193 177.300 -0.119 0.000 1.151 119 P CA 0.766 63.803 63.100 -0.104 0.000 0.770 119 P CB -0.179 31.488 31.700 -0.056 0.000 0.786 120 A N -1.176 121.583 122.820 -0.102 0.000 1.942 120 A HA 0.023 4.349 4.320 0.010 0.000 0.209 120 A C 2.093 179.633 177.584 -0.073 0.000 1.214 120 A CA 0.660 52.653 52.037 -0.074 0.000 0.686 120 A CB -1.038 17.932 19.000 -0.049 0.000 0.871 120 A HN -0.023 nan 8.150 nan 0.000 0.460 121 V N -0.132 119.721 119.914 -0.103 0.000 2.626 121 V HA -0.236 3.890 4.120 0.010 0.000 0.252 121 V C 2.301 178.325 176.094 -0.117 0.000 1.067 121 V CA 2.166 64.412 62.300 -0.089 0.000 1.081 121 V CB -0.984 30.789 31.823 -0.084 0.000 0.686 121 V HN 0.828 nan 8.190 nan 0.000 0.468 122 H N 0.356 119.164 119.070 -0.437 0.000 2.276 122 H HA -0.128 4.433 4.556 0.010 0.000 0.301 122 H C 2.297 177.537 175.328 -0.147 0.000 1.073 122 H CA 1.345 57.094 56.048 -0.499 0.000 1.311 122 H CB 0.060 29.384 29.762 -0.729 0.000 1.379 122 H HN 0.386 nan 8.280 nan 0.000 0.494 123 A N 0.051 122.846 122.820 -0.042 0.000 1.978 123 A HA -0.184 4.142 4.320 0.010 0.000 0.220 123 A C 2.507 180.108 177.584 0.030 0.000 1.170 123 A CA 1.944 53.949 52.037 -0.053 0.000 0.636 123 A CB -0.646 18.301 19.000 -0.088 0.000 0.810 123 A HN 0.494 nan 8.150 nan 0.000 0.448 124 S N -0.484 115.239 115.700 0.039 0.000 2.362 124 S HA 0.048 4.524 4.470 0.010 0.000 0.221 124 S C 1.829 176.514 174.600 0.140 0.000 1.032 124 S CA 0.918 59.158 58.200 0.066 0.000 0.973 124 S CB -0.369 62.848 63.200 0.030 0.000 0.849 124 S HN 0.510 nan 8.310 nan 0.000 0.465 125 L N 1.407 122.725 121.223 0.159 0.000 2.012 125 L HA -0.218 4.128 4.340 0.010 0.000 0.210 125 L C 2.424 179.460 176.870 0.278 0.000 1.073 125 L CA 1.784 56.778 54.840 0.255 0.000 0.748 125 L CB -0.756 41.462 42.059 0.265 0.000 0.891 125 L HN 0.318 nan 8.230 nan 0.000 0.431 126 D N 0.272 120.812 120.400 0.234 0.000 2.103 126 D HA -0.233 4.413 4.640 0.010 0.000 0.190 126 D C 2.156 178.532 176.300 0.126 0.000 0.997 126 D CA 1.646 55.758 54.000 0.187 0.000 0.833 126 D CB 0.067 40.976 40.800 0.182 0.000 0.961 126 D HN 0.062 nan 8.370 nan 0.000 0.447 127 K N -1.062 119.405 120.400 0.112 0.000 2.074 127 K HA -0.186 4.140 4.320 0.010 0.000 0.209 127 K C 2.159 178.815 176.600 0.093 0.000 1.048 127 K CA 1.296 57.630 56.287 0.078 0.000 0.926 127 K CB -0.408 32.134 32.500 0.070 0.000 0.713 127 K HN 0.248 nan 8.250 nan 0.000 0.444 128 F N 1.371 121.324 119.950 0.005 0.000 2.146 128 F HA -0.106 4.426 4.527 0.009 0.000 0.298 128 F C 1.661 177.446 175.800 -0.025 0.000 1.096 128 F CA 1.182 59.174 58.000 -0.014 0.000 1.275 128 F CB -0.150 38.841 39.000 -0.014 0.000 1.008 128 F HN -0.111 nan 8.300 nan 0.000 0.480 129 L N 0.023 121.157 121.223 -0.148 0.000 2.141 129 L HA -0.103 4.243 4.340 0.010 0.000 0.209 129 L C 2.729 179.474 176.870 -0.208 0.000 1.094 129 L CA 0.980 55.663 54.840 -0.263 0.000 0.763 129 L CB -1.042 40.999 42.059 -0.031 0.000 0.908 129 L HN 0.264 nan 8.230 nan 0.000 0.437 130 A N -1.321 121.430 122.820 -0.114 0.000 2.014 130 A HA -0.134 4.192 4.320 0.010 0.000 0.218 130 A C 2.484 179.977 177.584 -0.153 0.000 1.163 130 A CA 1.651 53.627 52.037 -0.101 0.000 0.652 130 A CB -0.321 18.648 19.000 -0.052 0.000 0.808 130 A HN 0.299 nan 8.150 nan 0.000 0.449 131 S N -0.827 114.761 115.700 -0.186 0.000 2.436 131 S HA -0.035 4.441 4.470 0.010 0.000 0.228 131 S C 1.855 176.307 174.600 -0.246 0.000 1.014 131 S CA 1.028 59.120 58.200 -0.181 0.000 0.950 131 S CB -0.199 62.928 63.200 -0.123 0.000 0.784 131 S HN 0.347 nan 8.310 nan 0.000 0.504 132 V N 0.942 120.636 119.914 -0.368 0.000 2.270 132 V HA -0.134 3.992 4.120 0.010 0.000 0.245 132 V C 2.449 178.396 176.094 -0.245 0.000 1.043 132 V CA 1.840 63.942 62.300 -0.331 0.000 1.014 132 V CB -0.977 30.587 31.823 -0.432 0.000 0.645 132 V HN 0.399 nan 8.190 nan 0.000 0.447 133 S N -0.441 115.127 115.700 -0.221 0.000 2.365 133 S HA -0.265 4.211 4.470 0.010 0.000 0.225 133 S C 2.129 176.477 174.600 -0.421 0.000 1.039 133 S CA 2.245 60.282 58.200 -0.271 0.000 1.033 133 S CB -0.483 62.630 63.200 -0.145 0.000 0.887 133 S HN 0.687 nan 8.310 nan 0.000 0.447 134 T N 1.686 116.064 114.554 -0.293 0.000 2.665 134 T HA -0.098 4.258 4.350 0.010 0.000 0.268 134 T C 1.827 176.371 174.700 -0.259 0.000 1.035 134 T CA 1.470 63.409 62.100 -0.267 0.000 1.151 134 T CB -0.387 68.374 68.868 -0.179 0.000 0.862 134 T HN 0.202 nan 8.240 nan 0.000 0.438 135 V N 1.356 121.141 119.914 -0.215 0.000 2.594 135 V HA -0.041 4.085 4.120 0.010 0.000 0.253 135 V C 2.188 178.178 176.094 -0.172 0.000 1.069 135 V CA 1.270 63.471 62.300 -0.164 0.000 1.082 135 V CB -0.544 31.201 31.823 -0.130 0.000 0.680 135 V HN 0.485 nan 8.190 nan 0.000 0.469 136 L N 0.321 121.392 121.223 -0.253 0.000 2.558 136 L HA 0.045 4.391 4.340 0.010 0.000 0.225 136 L C 1.922 178.642 176.870 -0.250 0.000 1.128 136 L CA 1.339 56.050 54.840 -0.215 0.000 0.868 136 L CB -0.413 41.500 42.059 -0.243 0.000 1.006 136 L HN 0.559 nan 8.230 nan 0.000 0.454 137 T N -5.545 108.747 114.554 -0.436 0.000 3.145 137 T HA 0.051 4.407 4.350 0.010 0.000 0.281 137 T C 1.395 175.898 174.700 -0.328 0.000 1.003 137 T CA 0.303 62.037 62.100 -0.609 0.000 0.901 137 T CB 0.187 68.418 68.868 -1.061 0.000 1.112 137 T HN 0.190 nan 8.240 nan 0.000 0.535 138 S N 1.325 116.924 115.700 -0.168 0.000 2.603 138 S HA 0.182 4.658 4.470 0.010 0.000 0.220 138 S C 1.148 175.746 174.600 -0.004 0.000 0.967 138 S CA -0.320 57.824 58.200 -0.094 0.000 0.920 138 S CB -0.399 62.746 63.200 -0.091 0.000 0.773 138 S HN 0.604 nan 8.310 nan 0.000 0.529 139 K N -0.257 120.181 120.400 0.063 0.000 2.478 139 K HA 0.325 4.651 4.320 0.010 0.000 0.205 139 K C 0.205 176.921 176.600 0.194 0.000 1.033 139 K CA -0.294 56.047 56.287 0.089 0.000 1.091 139 K CB 0.013 32.509 32.500 -0.007 0.000 0.844 139 K HN 0.310 nan 8.250 nan 0.000 0.507 140 Y N 2.248 122.536 120.300 -0.021 0.000 2.114 140 Y HA -0.223 4.332 4.550 0.009 0.000 0.284 140 Y C 1.341 177.287 175.900 0.076 0.000 1.143 140 Y CA 0.853 58.969 58.100 0.027 0.000 1.135 140 Y CB 0.300 38.760 38.460 -0.001 0.000 0.980 140 Y HN 0.123 nan 8.280 nan 0.000 0.499 141 R N 0.000 120.628 120.500 0.214 0.000 2.786 141 R HA 0.000 4.346 4.340 0.010 0.000 0.208 141 R CA 0.000 56.176 56.100 0.127 0.000 0.921 141 R CB 0.000 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535