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 1nqp_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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 2 L N 3.561 124.796 121.223 0.021 0.000 2.326 2 L HA 0.654 4.976 4.340 -0.030 0.000 0.278 2 L C 0.941 177.822 176.870 0.019 0.000 1.092 2 L CA -0.011 54.849 54.840 0.033 0.000 0.810 2 L CB 1.770 43.867 42.059 0.064 0.000 1.153 2 L HN 0.914 nan 8.230 nan 0.000 0.439 3 S N 2.142 117.850 115.700 0.014 0.000 2.669 3 S HA 0.390 4.842 4.470 -0.030 0.000 0.270 3 S C -1.986 172.617 174.600 0.005 0.000 1.225 3 S CA -1.187 57.016 58.200 0.006 0.000 0.991 3 S CB 1.330 64.531 63.200 0.001 0.000 0.987 3 S HN 0.376 nan 8.310 nan 0.000 0.552 4 P HA -0.002 nan 4.420 nan 0.000 0.216 4 P C 1.541 178.839 177.300 -0.003 0.000 1.150 4 P CA 1.876 64.976 63.100 -0.001 0.000 0.837 4 P CB -0.242 31.456 31.700 -0.002 0.000 0.786 5 A N -0.235 122.583 122.820 -0.004 0.000 1.930 5 A HA -0.211 4.091 4.320 -0.030 0.000 0.217 5 A C 2.011 179.591 177.584 -0.006 0.000 1.175 5 A CA 1.886 53.920 52.037 -0.006 0.000 0.627 5 A CB -1.365 17.631 19.000 -0.007 0.000 0.815 5 A HN 0.087 nan 8.150 nan 0.000 0.443 6 D N 0.029 120.429 120.400 -0.001 0.000 2.104 6 D HA -0.145 4.477 4.640 -0.030 0.000 0.194 6 D C 1.922 178.216 176.300 -0.010 0.000 0.994 6 D CA 1.532 55.535 54.000 0.005 0.000 0.830 6 D CB -0.250 40.565 40.800 0.025 0.000 0.959 6 D HN 0.519 nan 8.370 nan 0.000 0.452 7 K N 0.032 120.426 120.400 -0.010 0.000 2.057 7 K HA -0.063 4.239 4.320 -0.030 0.000 0.207 7 K C 2.216 178.791 176.600 -0.042 0.000 1.049 7 K CA 1.196 57.464 56.287 -0.031 0.000 0.931 7 K CB -0.187 32.306 32.500 -0.012 0.000 0.714 7 K HN 0.036 nan 8.250 nan 0.000 0.440 8 T N 1.172 115.712 114.554 -0.023 0.000 2.708 8 T HA -0.124 4.208 4.350 -0.030 0.000 0.266 8 T C 1.540 176.229 174.700 -0.019 0.000 1.037 8 T CA 1.537 63.626 62.100 -0.018 0.000 1.146 8 T CB -0.389 68.473 68.868 -0.011 0.000 0.865 8 T HN 0.330 nan 8.240 nan 0.000 0.435 9 N N 0.409 119.098 118.700 -0.018 0.000 2.069 9 N HA -0.101 4.621 4.740 -0.030 0.000 0.191 9 N C 1.881 177.382 175.510 -0.014 0.000 1.031 9 N CA 1.045 54.089 53.050 -0.010 0.000 0.852 9 N CB -0.223 38.260 38.487 -0.008 0.000 1.018 9 N HN 0.112 nan 8.380 nan 0.000 0.423 10 V N 1.591 121.467 119.914 -0.063 0.000 2.343 10 V HA -0.218 3.884 4.120 -0.030 0.000 0.247 10 V C 2.020 178.062 176.094 -0.087 0.000 1.051 10 V CA 1.613 63.827 62.300 -0.144 0.000 1.036 10 V CB -0.388 31.185 31.823 -0.417 0.000 0.654 10 V HN 0.273 nan 8.190 nan 0.000 0.451 11 K N 0.262 120.617 120.400 -0.076 0.000 2.057 11 K HA -0.138 4.164 4.320 -0.030 0.000 0.207 11 K C 2.297 178.916 176.600 0.032 0.000 1.049 11 K CA 1.533 57.812 56.287 -0.014 0.000 0.931 11 K CB -0.415 32.072 32.500 -0.022 0.000 0.714 11 K HN 0.482 nan 8.250 nan 0.000 0.440 12 A N 1.451 124.282 122.820 0.019 0.000 1.873 12 A HA -0.073 4.229 4.320 -0.030 0.000 0.215 12 A C 2.379 179.989 177.584 0.044 0.000 1.186 12 A CA 1.761 53.813 52.037 0.025 0.000 0.616 12 A CB -0.733 18.277 19.000 0.017 0.000 0.823 12 A HN 0.320 nan 8.150 nan 0.000 0.442 13 A N -1.512 121.349 122.820 0.069 0.000 1.855 13 A HA -0.174 4.128 4.320 -0.030 0.000 0.215 13 A C 2.167 179.825 177.584 0.124 0.000 1.191 13 A CA 1.345 53.445 52.037 0.104 0.000 0.613 13 A CB -0.967 18.120 19.000 0.145 0.000 0.829 13 A HN 0.832 nan 8.150 nan 0.000 0.442 14 W N 0.956 122.250 121.300 -0.010 0.000 2.425 14 W HA -0.105 4.540 4.660 -0.025 0.000 0.277 14 W C 1.949 178.475 176.519 0.012 0.000 1.231 14 W CA 1.254 58.602 57.345 0.005 0.000 1.248 14 W CB -0.285 29.140 29.460 -0.058 0.000 1.117 14 W HN 0.390 nan 8.180 nan 0.000 0.568 15 G N 0.967 109.772 108.800 0.009 0.000 2.479 15 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.220 15 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.220 15 G C 1.502 176.325 174.900 -0.128 0.000 1.115 15 G CA 0.578 45.647 45.100 -0.052 0.000 0.757 15 G HN 0.060 nan 8.290 nan 0.000 0.560 16 K N 0.426 120.752 120.400 -0.124 0.000 2.365 16 K HA 0.090 4.392 4.320 -0.030 0.000 0.199 16 K C 2.485 178.975 176.600 -0.183 0.000 1.045 16 K CA 0.204 56.429 56.287 -0.103 0.000 0.962 16 K CB -0.418 32.059 32.500 -0.038 0.000 0.759 16 K HN 0.308 nan 8.250 nan 0.000 0.469 17 V N 0.819 120.498 119.914 -0.391 0.000 2.255 17 V HA -0.209 3.893 4.120 -0.030 0.000 0.247 17 V C 1.921 177.780 176.094 -0.392 0.000 1.051 17 V CA 1.896 63.864 62.300 -0.554 0.000 1.018 17 V CB -1.280 29.907 31.823 -1.061 0.000 0.641 17 V HN 0.541 nan 8.190 nan 0.000 0.445 18 G N 0.344 108.951 108.800 -0.323 0.000 2.685 18 G HA2 -0.391 3.551 3.960 -0.030 0.000 0.329 18 G HA3 -0.391 3.551 3.960 -0.030 0.000 0.329 18 G C 1.144 175.906 174.900 -0.229 0.000 1.271 18 G CA 1.028 46.005 45.100 -0.206 0.000 1.003 18 G HN 1.245 nan 8.290 nan 0.000 0.549 19 A N -0.922 121.744 122.820 -0.256 0.000 2.239 19 A HA 0.184 4.486 4.320 -0.030 0.000 0.209 19 A C 1.684 179.005 177.584 -0.438 0.000 1.171 19 A CA 1.728 53.579 52.037 -0.310 0.000 0.768 19 A CB -0.443 18.369 19.000 -0.313 0.000 0.790 19 A HN 0.698 nan 8.150 nan 0.000 0.478 20 H N -0.789 118.020 119.070 -0.435 0.000 2.539 20 H HA 0.255 4.793 4.556 -0.030 0.000 0.267 20 H C 2.230 177.176 175.328 -0.636 0.000 0.982 20 H CA 0.549 56.200 56.048 -0.662 0.000 1.146 20 H CB -0.075 28.922 29.762 -1.274 0.000 1.382 20 H HN 0.565 nan 8.280 nan 0.000 0.577 21 A N 1.133 123.761 122.820 -0.321 0.000 1.869 21 A HA -0.222 4.080 4.320 -0.030 0.000 0.218 21 A C 2.779 180.338 177.584 -0.041 0.000 1.203 21 A CA 2.049 53.993 52.037 -0.156 0.000 0.638 21 A CB -1.260 17.709 19.000 -0.050 0.000 0.831 21 A HN 0.473 nan 8.150 nan 0.000 0.450 22 G N -1.014 107.762 108.800 -0.040 0.000 2.418 22 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.217 22 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.217 22 G C 1.508 176.431 174.900 0.038 0.000 1.158 22 G CA 1.194 46.301 45.100 0.013 0.000 0.771 22 G HN 0.712 nan 8.290 nan 0.000 0.545 23 E N -0.622 119.584 120.200 0.010 0.000 2.038 23 E HA -0.192 4.140 4.350 -0.030 0.000 0.195 23 E C 2.237 178.949 176.600 0.188 0.000 1.000 23 E CA 1.044 57.493 56.400 0.082 0.000 0.803 23 E CB -0.231 29.522 29.700 0.089 0.000 0.750 23 E HN 0.459 nan 8.360 nan 0.000 0.448 24 Y N 0.110 120.358 120.300 -0.087 0.000 2.200 24 Y HA -0.025 4.507 4.550 -0.031 0.000 0.290 24 Y C 2.493 178.394 175.900 0.002 0.000 1.137 24 Y CA 1.077 59.110 58.100 -0.111 0.000 1.163 24 Y CB -1.240 37.117 38.460 -0.173 0.000 0.988 24 Y HN 0.188 nan 8.280 nan 0.000 0.518 25 G N -0.484 108.442 108.800 0.210 0.000 2.418 25 G HA2 -0.189 3.753 3.960 -0.030 0.000 0.217 25 G HA3 -0.189 3.753 3.960 -0.030 0.000 0.217 25 G C 1.964 176.932 174.900 0.112 0.000 1.158 25 G CA 1.159 46.356 45.100 0.163 0.000 0.771 25 G HN 0.454 nan 8.290 nan 0.000 0.545 26 A N 0.624 123.512 122.820 0.112 0.000 1.933 26 A HA -0.020 4.282 4.320 -0.030 0.000 0.218 26 A C 2.146 179.782 177.584 0.086 0.000 1.175 26 A CA 2.019 54.118 52.037 0.104 0.000 0.628 26 A CB -0.431 18.625 19.000 0.094 0.000 0.814 26 A HN 0.495 nan 8.150 nan 0.000 0.444 27 E N -0.103 120.151 120.200 0.090 0.000 2.072 27 E HA -0.108 4.224 4.350 -0.030 0.000 0.191 27 E C 2.137 178.755 176.600 0.029 0.000 0.985 27 E CA 1.009 57.455 56.400 0.076 0.000 0.801 27 E CB -0.268 29.486 29.700 0.091 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.022 123.854 122.820 0.019 0.000 1.902 28 A HA -0.160 4.142 4.320 -0.030 0.000 0.217 28 A C 2.198 179.725 177.584 -0.096 0.000 1.181 28 A CA 1.183 53.206 52.037 -0.024 0.000 0.623 28 A CB -0.649 18.357 19.000 0.011 0.000 0.818 28 A HN 0.318 nan 8.150 nan 0.000 0.443 29 L N -1.014 120.139 121.223 -0.116 0.000 2.056 29 L HA -0.191 4.131 4.340 -0.030 0.000 0.207 29 L C 2.679 179.344 176.870 -0.342 0.000 1.078 29 L CA 1.819 56.452 54.840 -0.344 0.000 0.749 29 L CB -0.448 41.492 42.059 -0.199 0.000 0.901 29 L HN 0.597 nan 8.230 nan 0.000 0.433 30 E N 0.337 120.528 120.200 -0.015 0.000 2.077 30 E HA -0.236 4.096 4.350 -0.030 0.000 0.193 30 E C 2.347 178.973 176.600 0.044 0.000 0.989 30 E CA 1.042 57.517 56.400 0.126 0.000 0.800 30 E CB 0.113 29.910 29.700 0.161 0.000 0.746 30 E HN 0.341 nan 8.360 nan 0.000 0.452 31 R N 0.029 120.519 120.500 -0.018 0.000 2.091 31 R HA -0.153 4.169 4.340 -0.030 0.000 0.238 31 R C 2.558 178.827 176.300 -0.052 0.000 1.136 31 R CA 1.871 57.947 56.100 -0.041 0.000 0.959 31 R CB -0.351 29.916 30.300 -0.054 0.000 0.856 31 R HN 0.344 nan 8.270 nan 0.000 0.437 32 M N -0.039 119.512 119.600 -0.082 0.000 2.086 32 M HA -0.157 4.305 4.480 -0.030 0.000 0.261 32 M C 1.417 177.731 176.300 0.023 0.000 1.067 32 M CA 1.774 57.075 55.300 0.001 0.000 1.116 32 M CB -0.031 32.449 32.600 -0.200 0.000 1.348 32 M HN 0.017 nan 8.290 nan 0.000 0.407 33 F N 0.713 120.685 119.950 0.035 0.000 2.171 33 F HA -0.158 4.350 4.527 -0.031 0.000 0.300 33 F C 2.081 177.878 175.800 -0.005 0.000 1.090 33 F CA 1.223 59.231 58.000 0.014 0.000 1.293 33 F CB -0.981 37.998 39.000 -0.035 0.000 1.013 33 F HN 0.158 nan 8.300 nan 0.000 0.486 34 L N -1.482 119.821 121.223 0.132 0.000 2.095 34 L HA -0.128 4.194 4.340 -0.030 0.000 0.204 34 L C 2.418 179.227 176.870 -0.101 0.000 1.080 34 L CA 1.097 55.950 54.840 0.023 0.000 0.759 34 L CB -0.797 41.262 42.059 -0.001 0.000 0.914 34 L HN -0.004 nan 8.230 nan 0.000 0.439 35 S N -0.520 115.022 115.700 -0.263 0.000 2.387 35 S HA -0.003 4.449 4.470 -0.030 0.000 0.226 35 S C 0.318 174.423 174.600 -0.826 0.000 1.026 35 S CA 0.975 58.778 58.200 -0.661 0.000 0.972 35 S CB -0.017 62.535 63.200 -1.080 0.000 0.814 35 S HN 0.194 nan 8.310 nan 0.000 0.477 36 F N 0.449 120.442 119.950 0.072 0.000 2.550 36 F HA 0.411 4.927 4.527 -0.019 0.000 0.348 36 F C -2.297 173.573 175.800 0.117 0.000 1.219 36 F CA -2.637 55.411 58.000 0.080 0.000 1.203 36 F CB 0.797 39.839 39.000 0.068 0.000 1.436 36 F HN -0.074 nan 8.300 nan 0.000 0.541 37 P HA -0.229 nan 4.420 nan 0.000 0.217 37 P C 1.860 179.276 177.300 0.192 0.000 1.151 37 P CA 2.189 65.392 63.100 0.171 0.000 0.849 37 P CB -0.027 31.732 31.700 0.099 0.000 0.787 38 T N -4.017 110.655 114.554 0.196 0.000 2.897 38 T HA -0.172 4.160 4.350 -0.030 0.000 0.271 38 T C 1.652 176.498 174.700 0.244 0.000 1.084 38 T CA 1.866 64.070 62.100 0.173 0.000 1.123 38 T CB -1.781 67.179 68.868 0.152 0.000 0.865 38 T HN 0.249 nan 8.240 nan 0.000 0.496 39 T N -0.129 114.625 114.554 0.334 0.000 3.007 39 T HA 0.063 4.395 4.350 -0.030 0.000 0.270 39 T C 1.760 176.814 174.700 0.590 0.000 1.107 39 T CA 0.583 62.959 62.100 0.460 0.000 1.118 39 T CB -0.441 68.643 68.868 0.360 0.000 0.889 39 T HN 0.464 nan 8.240 nan 0.000 0.506 40 K N 1.342 121.991 120.400 0.415 0.000 2.362 40 K HA -0.042 4.260 4.320 -0.030 0.000 0.200 40 K C 2.559 179.249 176.600 0.150 0.000 1.046 40 K CA 1.479 57.889 56.287 0.205 0.000 0.952 40 K CB -0.399 32.094 32.500 -0.011 0.000 0.753 40 K HN 0.677 nan 8.250 nan 0.000 0.466 41 T N -1.823 112.792 114.554 0.103 0.000 3.007 41 T HA -0.149 4.183 4.350 -0.030 0.000 0.270 41 T C 1.518 176.111 174.700 -0.178 0.000 1.107 41 T CA 0.860 62.912 62.100 -0.080 0.000 1.118 41 T CB -0.306 68.459 68.868 -0.172 0.000 0.889 41 T HN 0.177 nan 8.240 nan 0.000 0.506 42 Y N 0.220 120.534 120.300 0.022 0.000 2.544 42 Y HA 0.374 4.902 4.550 -0.036 0.000 0.286 42 Y C 0.389 175.959 175.900 -0.550 0.000 1.141 42 Y CA -0.501 57.470 58.100 -0.216 0.000 1.299 42 Y CB 0.084 38.405 38.460 -0.232 0.000 1.030 42 Y HN 0.239 nan 8.280 nan 0.000 0.543 43 F N 0.237 120.104 119.950 -0.138 0.000 2.530 43 F HA 0.399 4.907 4.527 -0.031 0.000 0.318 43 F C -2.542 173.149 175.800 -0.183 0.000 1.356 43 F CA -3.182 54.574 58.000 -0.407 0.000 1.135 43 F CB 0.033 38.532 39.000 -0.835 0.000 1.315 43 F HN -0.193 nan 8.300 nan 0.000 0.549 44 P HA 0.028 nan 4.420 nan 0.000 0.266 44 P C 0.090 177.391 177.300 0.000 0.000 1.195 44 P CA 0.563 63.566 63.100 -0.161 0.000 0.768 44 P CB 0.233 31.767 31.700 -0.278 0.000 0.838 45 H N -1.553 117.594 119.070 0.128 0.000 2.921 45 H HA -0.201 4.338 4.556 -0.029 0.000 0.281 45 H C 0.075 175.491 175.328 0.146 0.000 1.165 45 H CA 0.439 56.551 56.048 0.106 0.000 1.151 45 H CB -2.257 27.545 29.762 0.067 0.000 1.311 45 H HN 0.342 nan 8.280 nan 0.000 0.361 46 F N 1.536 121.516 119.950 0.049 0.000 2.382 46 F HA 0.210 4.722 4.527 -0.025 0.000 0.331 46 F C 1.101 176.887 175.800 -0.024 0.000 1.121 46 F CA -0.563 57.451 58.000 0.023 0.000 1.183 46 F CB 0.764 39.768 39.000 0.006 0.000 1.207 46 F HN -0.064 nan 8.300 nan 0.000 0.555 47 D N 3.961 124.382 120.400 0.036 0.000 2.393 47 D HA 0.157 4.779 4.640 -0.030 0.000 0.232 47 D C -0.045 176.283 176.300 0.047 0.000 1.192 47 D CA 0.177 54.189 54.000 0.020 0.000 0.882 47 D CB 0.154 40.940 40.800 -0.023 0.000 1.038 47 D HN 0.483 nan 8.370 nan 0.000 0.499 48 L N 2.841 124.064 121.223 0.000 0.000 2.872 48 L HA 0.141 4.463 4.340 -0.030 0.000 0.245 48 L C 0.973 177.845 176.870 0.002 0.000 1.211 48 L CA -0.440 54.361 54.840 -0.065 0.000 1.013 48 L CB -0.260 41.613 42.059 -0.310 0.000 1.326 48 L HN 0.274 nan 8.230 nan 0.000 0.525 49 S N -2.081 113.638 115.700 0.032 0.000 2.600 49 S HA 0.072 4.524 4.470 -0.030 0.000 0.265 49 S C 0.035 174.697 174.600 0.105 0.000 1.325 49 S CA -0.468 57.770 58.200 0.064 0.000 1.002 49 S CB 0.680 63.910 63.200 0.051 0.000 0.921 49 S HN 0.325 nan 8.310 nan 0.000 0.554 50 H N 0.258 119.348 119.070 0.033 0.000 2.886 50 H HA 0.407 4.944 4.556 -0.031 0.000 0.329 50 H C 1.556 176.908 175.328 0.041 0.000 1.044 50 H CA 1.312 57.384 56.048 0.041 0.000 1.456 50 H CB -0.175 29.606 29.762 0.031 0.000 1.464 50 H HN 1.171 nan 8.280 nan 0.000 0.573 51 G N 3.263 111.810 108.800 -0.422 0.000 2.162 51 G HA2 -0.325 3.617 3.960 -0.030 0.000 0.260 51 G HA3 -0.325 3.617 3.960 -0.030 0.000 0.260 51 G C 0.481 175.324 174.900 -0.095 0.000 0.976 51 G CA 0.499 45.422 45.100 -0.294 0.000 0.655 51 G HN 0.917 nan 8.290 nan 0.000 0.533 52 S N 0.139 115.818 115.700 -0.035 0.000 2.563 52 S HA 0.468 4.920 4.470 -0.030 0.000 0.294 52 S C 1.893 176.503 174.600 0.016 0.000 1.279 52 S CA 0.737 58.941 58.200 0.007 0.000 1.069 52 S CB 0.840 64.064 63.200 0.040 0.000 0.828 52 S HN 1.679 nan 8.310 nan 0.000 0.497 53 A N 4.285 127.110 122.820 0.008 0.000 1.969 53 A HA -0.088 4.214 4.320 -0.030 0.000 0.218 53 A C 2.142 179.747 177.584 0.035 0.000 1.169 53 A CA 1.581 53.626 52.037 0.014 0.000 0.635 53 A CB -0.750 18.250 19.000 0.001 0.000 0.810 53 A HN 0.961 nan 8.150 nan 0.000 0.445 54 Q N -0.358 119.456 119.800 0.024 0.000 2.119 54 Q HA -0.108 4.214 4.340 -0.030 0.000 0.201 54 Q C 1.853 177.956 176.000 0.172 0.000 0.972 54 Q CA 1.743 57.563 55.803 0.029 0.000 0.847 54 Q CB -0.124 28.548 28.738 -0.111 0.000 0.903 54 Q HN 0.423 nan 8.270 nan 0.000 0.433 55 V N 0.857 120.879 119.914 0.179 0.000 2.453 55 V HA -0.204 3.898 4.120 -0.030 0.000 0.247 55 V C 2.253 178.471 176.094 0.207 0.000 1.048 55 V CA 1.863 64.310 62.300 0.245 0.000 1.049 55 V CB -0.447 31.497 31.823 0.202 0.000 0.672 55 V HN 0.332 nan 8.190 nan 0.000 0.457 56 K N 0.396 120.874 120.400 0.130 0.000 2.097 56 K HA -0.111 4.191 4.320 -0.030 0.000 0.205 56 K C 2.136 178.803 176.600 0.112 0.000 1.050 56 K CA 1.481 57.828 56.287 0.099 0.000 0.938 56 K CB -0.489 32.042 32.500 0.052 0.000 0.718 56 K HN 0.478 nan 8.250 nan 0.000 0.442 57 G N -0.505 108.371 108.800 0.127 0.000 2.408 57 G HA2 -0.282 3.660 3.960 -0.030 0.000 0.217 57 G HA3 -0.282 3.660 3.960 -0.030 0.000 0.217 57 G C 1.309 176.316 174.900 0.179 0.000 1.150 57 G CA 1.126 46.302 45.100 0.127 0.000 0.776 57 G HN 0.417 nan 8.290 nan 0.000 0.542 58 H N 0.513 119.689 119.070 0.176 0.000 2.395 58 H HA 0.070 4.607 4.556 -0.032 0.000 0.299 58 H C 2.693 178.125 175.328 0.173 0.000 1.070 58 H CA 1.634 57.818 56.048 0.227 0.000 1.356 58 H CB -0.407 29.563 29.762 0.345 0.000 1.401 58 H HN 0.228 nan 8.280 nan 0.000 0.524 59 G N 0.359 109.258 108.800 0.165 0.000 2.442 59 G HA2 -0.319 3.623 3.960 -0.030 0.000 0.219 59 G HA3 -0.319 3.623 3.960 -0.030 0.000 0.219 59 G C 1.694 176.633 174.900 0.066 0.000 1.141 59 G CA 0.834 45.995 45.100 0.100 0.000 0.763 59 G HN 0.424 nan 8.290 nan 0.000 0.554 60 K N 0.542 120.979 120.400 0.062 0.000 2.057 60 K HA -0.060 4.242 4.320 -0.030 0.000 0.207 60 K C 2.465 179.093 176.600 0.047 0.000 1.049 60 K CA 1.245 57.565 56.287 0.055 0.000 0.931 60 K CB -0.147 32.378 32.500 0.043 0.000 0.714 60 K HN 0.223 nan 8.250 nan 0.000 0.440 61 K N 0.157 120.558 120.400 0.001 0.000 2.057 61 K HA -0.105 4.197 4.320 -0.030 0.000 0.207 61 K C 2.022 178.611 176.600 -0.019 0.000 1.049 61 K CA 1.446 57.722 56.287 -0.018 0.000 0.931 61 K CB -0.061 32.397 32.500 -0.070 0.000 0.714 61 K HN -0.016 nan 8.250 nan 0.000 0.440 62 V N 1.502 121.375 119.914 -0.068 0.000 2.295 62 V HA -0.265 3.837 4.120 -0.030 0.000 0.246 62 V C 2.400 178.540 176.094 0.077 0.000 1.049 62 V CA 2.078 64.369 62.300 -0.016 0.000 1.024 62 V CB -0.751 31.060 31.823 -0.020 0.000 0.648 62 V HN 0.366 nan 8.190 nan 0.000 0.447 63 A N -0.008 122.911 122.820 0.164 0.000 1.883 63 A HA -0.266 4.036 4.320 -0.030 0.000 0.217 63 A C 1.983 179.780 177.584 0.355 0.000 1.186 63 A CA 2.122 54.381 52.037 0.371 0.000 0.624 63 A CB -0.688 18.523 19.000 0.351 0.000 0.822 63 A HN 0.539 nan 8.150 nan 0.000 0.444 64 D N -0.041 120.484 120.400 0.209 0.000 2.178 64 D HA -0.014 4.608 4.640 -0.030 0.000 0.201 64 D C 2.146 178.530 176.300 0.140 0.000 0.980 64 D CA 1.338 55.445 54.000 0.179 0.000 0.842 64 D CB -0.359 40.509 40.800 0.113 0.000 0.948 64 D HN 0.442 nan 8.370 nan 0.000 0.472 65 A N 0.471 123.345 122.820 0.090 0.000 1.930 65 A HA -0.083 4.219 4.320 -0.030 0.000 0.217 65 A C 2.327 179.922 177.584 0.019 0.000 1.175 65 A CA 0.717 52.785 52.037 0.051 0.000 0.627 65 A CB -0.623 18.395 19.000 0.030 0.000 0.815 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 L N -0.841 120.360 121.223 -0.036 0.000 2.093 66 L HA -0.130 4.192 4.340 -0.030 0.000 0.208 66 L C 2.696 179.462 176.870 -0.173 0.000 1.085 66 L CA 1.615 56.323 54.840 -0.221 0.000 0.755 66 L CB -0.758 40.894 42.059 -0.678 0.000 0.904 66 L HN 0.323 nan 8.230 nan 0.000 0.435 67 T N -0.624 113.984 114.554 0.089 0.000 2.788 67 T HA -0.169 4.163 4.350 -0.030 0.000 0.268 67 T C 1.712 176.521 174.700 0.181 0.000 1.044 67 T CA 1.534 63.794 62.100 0.266 0.000 1.139 67 T CB -0.278 68.831 68.868 0.401 0.000 0.867 67 T HN 0.282 nan 8.240 nan 0.000 0.454 68 N N 1.708 120.507 118.700 0.165 0.000 2.084 68 N HA -0.041 4.681 4.740 -0.030 0.000 0.190 68 N C 1.964 177.636 175.510 0.269 0.000 1.030 68 N CA 1.684 54.861 53.050 0.211 0.000 0.849 68 N CB -0.566 37.992 38.487 0.118 0.000 1.012 68 N HN 0.348 nan 8.380 nan 0.000 0.423 69 A N 0.171 123.093 122.820 0.169 0.000 1.908 69 A HA -0.079 4.223 4.320 -0.030 0.000 0.218 69 A C 2.499 180.255 177.584 0.286 0.000 1.181 69 A CA 1.767 53.926 52.037 0.205 0.000 0.627 69 A CB -0.934 18.142 19.000 0.127 0.000 0.818 69 A HN 0.183 nan 8.150 nan 0.000 0.445 70 V N -0.225 119.810 119.914 0.201 0.000 2.343 70 V HA -0.231 3.871 4.120 -0.030 0.000 0.247 70 V C 2.928 179.051 176.094 0.048 0.000 1.051 70 V CA 1.858 64.183 62.300 0.042 0.000 1.036 70 V CB -1.132 30.652 31.823 -0.065 0.000 0.654 70 V HN 0.603 nan 8.190 nan 0.000 0.451 71 A N -1.090 121.769 122.820 0.064 0.000 2.216 71 A HA -0.132 4.170 4.320 -0.030 0.000 0.214 71 A C 1.296 178.663 177.584 -0.362 0.000 1.160 71 A CA 1.321 53.290 52.037 -0.114 0.000 0.725 71 A CB -0.561 18.368 19.000 -0.118 0.000 0.784 71 A HN 0.789 nan 8.150 nan 0.000 0.472 72 H N -2.808 116.294 119.070 0.053 0.000 2.750 72 H HA 0.220 4.759 4.556 -0.030 0.000 0.239 72 H C 0.979 176.338 175.328 0.052 0.000 1.210 72 H CA 0.039 56.114 56.048 0.044 0.000 0.936 72 H CB 0.130 29.916 29.762 0.040 0.000 2.074 72 H HN 0.082 nan 8.280 nan 0.000 0.622 73 V N 0.324 120.320 119.914 0.137 0.000 2.546 73 V HA -0.228 3.874 4.120 -0.030 0.000 0.254 73 V C 0.957 177.107 176.094 0.093 0.000 1.076 73 V CA 2.215 64.599 62.300 0.141 0.000 1.087 73 V CB 0.037 31.924 31.823 0.107 0.000 0.674 73 V HN 0.524 nan 8.190 nan 0.000 0.470 74 D N -0.624 119.815 120.400 0.066 0.000 2.340 74 D HA 0.134 4.756 4.640 -0.030 0.000 0.217 74 D C 0.227 176.548 176.300 0.034 0.000 1.081 74 D CA 0.430 54.454 54.000 0.040 0.000 0.842 74 D CB 0.499 41.314 40.800 0.025 0.000 0.934 74 D HN 0.548 nan 8.370 nan 0.000 0.511 75 D N -0.079 120.354 120.400 0.055 0.000 3.671 75 D HA 0.092 4.714 4.640 -0.030 0.000 0.291 75 D C 1.307 177.629 176.300 0.037 0.000 1.373 75 D CA -0.076 53.946 54.000 0.037 0.000 0.753 75 D CB -0.029 40.807 40.800 0.060 0.000 1.338 75 D HN -0.182 nan 8.370 nan 0.000 0.690 76 M N -0.174 119.432 119.600 0.011 0.000 2.117 76 M HA 0.007 4.469 4.480 -0.030 0.000 0.262 76 M C -0.820 175.448 176.300 -0.053 0.000 1.065 76 M CA 1.489 56.784 55.300 -0.009 0.000 1.114 76 M CB -1.153 31.428 32.600 -0.032 0.000 1.361 76 M HN 0.096 nan 8.290 nan 0.000 0.408 77 P HA -0.156 nan 4.420 nan 0.000 0.216 77 P C 0.923 178.247 177.300 0.040 0.000 1.157 77 P CA 1.392 64.346 63.100 -0.244 0.000 0.880 77 P CB -0.204 31.166 31.700 -0.550 0.000 0.791 78 N N -1.413 117.297 118.700 0.018 0.000 2.396 78 N HA -0.045 4.677 4.740 -0.030 0.000 0.180 78 N C 1.498 177.007 175.510 -0.001 0.000 1.028 78 N CA 1.169 54.252 53.050 0.054 0.000 0.893 78 N CB -0.584 37.923 38.487 0.033 0.000 0.967 78 N HN 0.077 nan 8.380 nan 0.000 0.440 79 A N -0.203 122.582 122.820 -0.060 0.000 2.030 79 A HA 0.176 4.478 4.320 -0.030 0.000 0.215 79 A C 1.651 179.173 177.584 -0.103 0.000 1.164 79 A CA 0.416 52.330 52.037 -0.205 0.000 0.697 79 A CB 0.018 18.777 19.000 -0.401 0.000 0.827 79 A HN 0.199 nan 8.150 nan 0.000 0.457 80 L N 0.548 121.769 121.223 -0.003 0.000 2.769 80 L HA 0.063 4.385 4.340 -0.030 0.000 0.240 80 L C 2.146 179.083 176.870 0.111 0.000 1.163 80 L CA 0.594 55.460 54.840 0.043 0.000 0.962 80 L CB 0.047 42.128 42.059 0.037 0.000 1.258 80 L HN 0.470 nan 8.230 nan 0.000 0.513 81 S N 0.855 116.628 115.700 0.122 0.000 2.374 81 S HA -0.285 4.167 4.470 -0.030 0.000 0.227 81 S C 2.165 176.761 174.600 -0.007 0.000 1.037 81 S CA 1.268 59.510 58.200 0.071 0.000 1.024 81 S CB -0.293 62.931 63.200 0.039 0.000 0.861 81 S HN 0.419 nan 8.310 nan 0.000 0.456 82 A N 1.837 124.663 122.820 0.010 0.000 1.933 82 A HA 0.177 4.479 4.320 -0.030 0.000 0.218 82 A C 2.331 179.950 177.584 0.058 0.000 1.175 82 A CA 1.376 53.418 52.037 0.008 0.000 0.628 82 A CB -0.738 18.271 19.000 0.014 0.000 0.814 82 A HN 0.573 nan 8.150 nan 0.000 0.444 83 L N -0.838 120.451 121.223 0.111 0.000 2.240 83 L HA -0.068 4.254 4.340 -0.030 0.000 0.211 83 L C 2.810 179.860 176.870 0.301 0.000 1.106 83 L CA 1.187 56.171 54.840 0.239 0.000 0.793 83 L CB -0.395 41.786 42.059 0.203 0.000 0.927 83 L HN 0.517 nan 8.230 nan 0.000 0.446 84 S N -0.017 115.780 115.700 0.161 0.000 2.368 84 S HA -0.183 4.269 4.470 -0.030 0.000 0.224 84 S C 1.628 176.335 174.600 0.177 0.000 1.029 84 S CA 1.331 59.614 58.200 0.138 0.000 0.988 84 S CB -0.128 63.079 63.200 0.013 0.000 0.838 84 S HN 0.374 nan 8.310 nan 0.000 0.462 85 D N 1.091 121.532 120.400 0.068 0.000 2.123 85 D HA -0.096 4.526 4.640 -0.030 0.000 0.196 85 D C 1.897 178.250 176.300 0.088 0.000 0.992 85 D CA 1.051 55.056 54.000 0.008 0.000 0.833 85 D CB -0.467 40.234 40.800 -0.164 0.000 0.954 85 D HN 0.372 nan 8.370 nan 0.000 0.455 86 L N 0.359 121.618 121.223 0.059 0.000 2.023 86 L HA -0.123 4.199 4.340 -0.030 0.000 0.205 86 L C 2.006 178.830 176.870 -0.077 0.000 1.073 86 L CA 1.936 56.753 54.840 -0.038 0.000 0.745 86 L CB -0.643 41.341 42.059 -0.124 0.000 0.900 86 L HN 0.012 nan 8.230 nan 0.000 0.435 87 H N -1.146 117.985 119.070 0.101 0.000 2.436 87 H HA 0.210 4.745 4.556 -0.035 0.000 0.294 87 H C 1.945 177.321 175.328 0.079 0.000 1.048 87 H CA 1.169 57.290 56.048 0.122 0.000 1.353 87 H CB -0.125 29.781 29.762 0.241 0.000 1.414 87 H HN 0.472 nan 8.280 nan 0.000 0.536 88 A N -0.084 122.829 122.820 0.156 0.000 1.887 88 A HA -0.006 4.296 4.320 -0.030 0.000 0.210 88 A C 1.595 179.136 177.584 -0.071 0.000 1.221 88 A CA 0.742 52.780 52.037 0.001 0.000 0.635 88 A CB -0.320 18.623 19.000 -0.095 0.000 0.881 88 A HN 0.354 nan 8.150 nan 0.000 0.456 89 H N -0.070 118.993 119.070 -0.012 0.000 2.317 89 H HA 0.136 4.683 4.556 -0.014 0.000 0.304 89 H C 2.487 177.808 175.328 -0.012 0.000 1.067 89 H CA 2.471 58.505 56.048 -0.023 0.000 1.352 89 H CB -0.003 29.732 29.762 -0.045 0.000 1.398 89 H HN 0.485 nan 8.280 nan 0.000 0.510 90 K N 1.040 121.511 120.400 0.118 0.000 2.020 90 K HA 0.139 4.441 4.320 -0.030 0.000 0.206 90 K C 2.072 178.692 176.600 0.034 0.000 1.038 90 K CA 1.129 57.447 56.287 0.052 0.000 0.947 90 K CB -0.984 31.527 32.500 0.018 0.000 0.744 90 K HN 0.198 nan 8.250 nan 0.000 0.442 91 L N -0.317 120.920 121.223 0.023 0.000 2.313 91 L HA 0.113 4.435 4.340 -0.030 0.000 0.214 91 L C 0.667 177.607 176.870 0.118 0.000 1.119 91 L CA 0.230 55.099 54.840 0.047 0.000 0.809 91 L CB -0.137 41.918 42.059 -0.007 0.000 0.933 91 L HN 0.418 nan 8.230 nan 0.000 0.449 92 R N -0.102 120.456 120.500 0.097 0.000 3.333 92 R HA -0.140 4.182 4.340 -0.030 0.000 0.256 92 R C -0.489 175.921 176.300 0.183 0.000 1.010 92 R CA -0.149 56.011 56.100 0.100 0.000 0.680 92 R CB -2.070 28.270 30.300 0.066 0.000 1.102 92 R HN 0.076 nan 8.270 nan 0.000 0.440 93 V N 1.249 121.278 119.914 0.191 0.000 2.529 93 V HA -0.033 4.069 4.120 -0.030 0.000 0.292 93 V C 1.160 177.357 176.094 0.172 0.000 1.028 93 V CA 0.061 62.446 62.300 0.141 0.000 1.074 93 V CB 0.979 32.826 31.823 0.039 0.000 0.958 93 V HN 0.196 nan 8.190 nan 0.000 0.481 94 D N 6.802 127.327 120.400 0.208 0.000 2.458 94 D HA 0.071 4.693 4.640 -0.030 0.000 0.243 94 D C -1.515 174.876 176.300 0.152 0.000 1.146 94 D CA -1.483 52.612 54.000 0.158 0.000 0.877 94 D CB 1.908 42.813 40.800 0.176 0.000 1.176 94 D HN 0.248 nan 8.370 nan 0.000 0.461 95 P HA -0.180 nan 4.420 nan 0.000 0.217 95 P C 1.544 178.914 177.300 0.117 0.000 1.148 95 P CA 0.438 63.583 63.100 0.075 0.000 0.828 95 P CB 0.266 31.949 31.700 -0.029 0.000 0.783 96 V N -0.106 119.849 119.914 0.068 0.000 2.469 96 V HA -0.309 3.793 4.120 -0.030 0.000 0.251 96 V C 1.595 177.690 176.094 0.001 0.000 1.064 96 V CA 2.297 64.609 62.300 0.020 0.000 1.066 96 V CB -1.200 30.624 31.823 0.002 0.000 0.667 96 V HN 0.127 nan 8.190 nan 0.000 0.461 97 N N -0.493 118.225 118.700 0.029 0.000 2.223 97 N HA -0.116 4.606 4.740 -0.030 0.000 0.185 97 N C 1.534 176.963 175.510 -0.136 0.000 1.016 97 N CA 1.626 54.631 53.050 -0.075 0.000 0.863 97 N CB -0.311 38.084 38.487 -0.154 0.000 0.983 97 N HN 0.540 nan 8.380 nan 0.000 0.429 98 F N 1.265 121.144 119.950 -0.118 0.000 2.259 98 F HA 0.021 4.539 4.527 -0.015 0.000 0.298 98 F C 2.008 177.750 175.800 -0.097 0.000 1.088 98 F CA 0.898 58.829 58.000 -0.114 0.000 1.358 98 F CB -0.041 38.885 39.000 -0.123 0.000 1.040 98 F HN -0.058 nan 8.300 nan 0.000 0.505 99 K N 0.143 120.584 120.400 0.068 0.000 2.097 99 K HA -0.107 4.195 4.320 -0.030 0.000 0.205 99 K C 2.000 178.570 176.600 -0.050 0.000 1.050 99 K CA 1.158 57.447 56.287 0.003 0.000 0.938 99 K CB -0.347 32.130 32.500 -0.037 0.000 0.718 99 K HN 0.286 nan 8.250 nan 0.000 0.442 100 L N 0.504 121.630 121.223 -0.162 0.000 2.027 100 L HA -0.173 4.149 4.340 -0.030 0.000 0.206 100 L C 2.422 179.260 176.870 -0.052 0.000 1.074 100 L CA 0.588 55.261 54.840 -0.279 0.000 0.745 100 L CB -0.451 41.291 42.059 -0.528 0.000 0.898 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 L N -0.613 120.554 121.223 -0.094 0.000 2.093 101 L HA -0.119 4.203 4.340 -0.030 0.000 0.208 101 L C 2.576 179.433 176.870 -0.021 0.000 1.085 101 L CA 1.618 56.404 54.840 -0.089 0.000 0.755 101 L CB -0.465 41.472 42.059 -0.204 0.000 0.904 101 L HN 0.060 nan 8.230 nan 0.000 0.435 102 S N -1.210 114.496 115.700 0.010 0.000 2.359 102 S HA -0.278 4.174 4.470 -0.030 0.000 0.224 102 S C 1.956 176.623 174.600 0.112 0.000 1.035 102 S CA 1.495 59.730 58.200 0.059 0.000 1.018 102 S CB -0.602 62.642 63.200 0.073 0.000 0.876 102 S HN 0.772 nan 8.310 nan 0.000 0.448 103 H N 0.534 119.629 119.070 0.042 0.000 2.353 103 H HA -0.052 4.486 4.556 -0.031 0.000 0.300 103 H C 2.076 177.450 175.328 0.077 0.000 1.090 103 H CA 1.736 57.830 56.048 0.077 0.000 1.327 103 H CB -0.771 29.038 29.762 0.078 0.000 1.383 103 H HN 0.369 nan 8.280 nan 0.000 0.508 104 C N 0.004 119.267 119.300 -0.061 0.000 2.435 104 C HA -0.006 4.436 4.460 -0.030 0.000 0.279 104 C C 2.939 177.865 174.990 -0.107 0.000 1.321 104 C CA 0.664 59.603 59.018 -0.130 0.000 1.752 104 C CB -1.093 26.640 27.740 -0.010 0.000 1.959 104 C HN 0.553 nan 8.230 nan 0.000 0.500 105 L N 0.080 121.286 121.223 -0.029 0.000 2.056 105 L HA -0.124 4.198 4.340 -0.030 0.000 0.207 105 L C 2.531 179.409 176.870 0.014 0.000 1.078 105 L CA 1.301 56.162 54.840 0.035 0.000 0.749 105 L CB -0.474 41.644 42.059 0.098 0.000 0.901 105 L HN 0.361 nan 8.230 nan 0.000 0.433 106 L N -1.163 120.060 121.223 0.000 0.000 2.083 106 L HA -0.194 4.128 4.340 -0.030 0.000 0.209 106 L C 2.500 179.187 176.870 -0.305 0.000 1.083 106 L CA 0.812 55.642 54.840 -0.017 0.000 0.752 106 L CB -0.481 41.647 42.059 0.114 0.000 0.899 106 L HN 0.078 nan 8.230 nan 0.000 0.433 107 V N -0.545 119.174 119.914 -0.325 0.000 2.343 107 V HA -0.270 3.832 4.120 -0.030 0.000 0.247 107 V C 2.541 178.434 176.094 -0.335 0.000 1.051 107 V CA 2.283 64.358 62.300 -0.376 0.000 1.036 107 V CB -0.648 30.957 31.823 -0.363 0.000 0.654 107 V HN 0.480 nan 8.190 nan 0.000 0.451 108 T N 0.423 114.836 114.554 -0.234 0.000 2.746 108 T HA -0.103 4.229 4.350 -0.030 0.000 0.267 108 T C 1.877 176.428 174.700 -0.248 0.000 1.039 108 T CA 1.464 63.456 62.100 -0.180 0.000 1.142 108 T CB -0.264 68.539 68.868 -0.110 0.000 0.866 108 T HN 0.300 nan 8.240 nan 0.000 0.444 109 L N 0.723 121.795 121.223 -0.252 0.000 2.093 109 L HA -0.042 4.280 4.340 -0.030 0.000 0.208 109 L C 3.051 179.672 176.870 -0.416 0.000 1.085 109 L CA 1.116 55.815 54.840 -0.235 0.000 0.755 109 L CB -0.680 41.377 42.059 -0.005 0.000 0.904 109 L HN 0.240 nan 8.230 nan 0.000 0.435 110 A N 0.109 122.424 122.820 -0.842 0.000 1.933 110 A HA -0.120 4.182 4.320 -0.030 0.000 0.218 110 A C 2.491 179.783 177.584 -0.487 0.000 1.175 110 A CA 1.621 53.023 52.037 -1.057 0.000 0.628 110 A CB -0.576 17.553 19.000 -1.451 0.000 0.814 110 A HN 0.391 nan 8.150 nan 0.000 0.444 111 A N -1.905 120.660 122.820 -0.425 0.000 2.014 111 A HA -0.090 4.212 4.320 -0.030 0.000 0.218 111 A C 1.977 179.284 177.584 -0.461 0.000 1.163 111 A CA 1.385 53.188 52.037 -0.390 0.000 0.652 111 A CB -0.586 18.173 19.000 -0.401 0.000 0.808 111 A HN 0.676 nan 8.150 nan 0.000 0.449 112 H N -1.580 117.279 119.070 -0.351 0.000 2.604 112 H HA 0.302 4.839 4.556 -0.031 0.000 0.273 112 H C -0.070 175.141 175.328 -0.195 0.000 0.971 112 H CA 0.435 56.286 56.048 -0.329 0.000 1.249 112 H CB 0.393 29.760 29.762 -0.658 0.000 1.449 112 H HN 0.307 nan 8.280 nan 0.000 0.512 113 L N 2.162 123.353 121.223 -0.054 0.000 2.709 113 L HA 0.237 4.559 4.340 -0.030 0.000 0.236 113 L C -1.909 174.982 176.870 0.035 0.000 1.266 113 L CA -1.463 53.383 54.840 0.010 0.000 0.987 113 L CB 1.459 43.550 42.059 0.053 0.000 1.306 113 L HN -0.097 nan 8.230 nan 0.000 0.467 114 P HA -0.245 nan 4.420 nan 0.000 0.216 114 P C 1.619 178.965 177.300 0.076 0.000 1.157 114 P CA 1.602 64.721 63.100 0.033 0.000 0.880 114 P CB 0.406 32.106 31.700 -0.001 0.000 0.791 115 A N -0.455 122.399 122.820 0.056 0.000 1.968 115 A HA -0.165 4.137 4.320 -0.030 0.000 0.217 115 A C 2.125 179.753 177.584 0.073 0.000 1.169 115 A CA 1.342 53.412 52.037 0.055 0.000 0.638 115 A CB -0.829 18.192 19.000 0.036 0.000 0.812 115 A HN 0.079 nan 8.150 nan 0.000 0.446 116 E N -0.946 119.311 120.200 0.095 0.000 2.112 116 E HA -0.044 4.288 4.350 -0.030 0.000 0.190 116 E C 0.256 176.947 176.600 0.152 0.000 0.979 116 E CA 0.322 56.788 56.400 0.109 0.000 0.814 116 E CB -0.321 29.450 29.700 0.117 0.000 0.762 116 E HN 0.559 nan 8.360 nan 0.000 0.460 117 F N 3.467 123.427 119.950 0.017 0.000 2.625 117 F HA -0.010 4.498 4.527 -0.032 0.000 0.373 117 F C 0.669 176.496 175.800 0.045 0.000 1.158 117 F CA -0.144 57.869 58.000 0.022 0.000 1.354 117 F CB -0.652 38.335 39.000 -0.021 0.000 1.692 117 F HN -0.225 nan 8.300 nan 0.000 0.634 118 T N -0.372 114.146 114.554 -0.060 0.000 2.788 118 T HA 0.229 4.561 4.350 -0.030 0.000 0.287 118 T C -1.506 173.103 174.700 -0.152 0.000 1.007 118 T CA -1.583 60.482 62.100 -0.058 0.000 1.005 118 T CB 1.197 70.048 68.868 -0.027 0.000 1.012 118 T HN 0.029 nan 8.240 nan 0.000 0.530 119 P HA -0.044 nan 4.420 nan 0.000 0.215 119 P C 1.682 178.909 177.300 -0.122 0.000 1.153 119 P CA 1.569 64.612 63.100 -0.094 0.000 0.853 119 P CB -0.322 31.346 31.700 -0.053 0.000 0.788 120 A N -0.775 121.993 122.820 -0.086 0.000 1.902 120 A HA -0.148 4.154 4.320 -0.030 0.000 0.217 120 A C 2.316 179.858 177.584 -0.071 0.000 1.181 120 A CA 1.759 53.754 52.037 -0.070 0.000 0.623 120 A CB -1.645 17.329 19.000 -0.044 0.000 0.818 120 A HN 0.033 nan 8.150 nan 0.000 0.443 121 V N -0.479 119.384 119.914 -0.086 0.000 2.427 121 V HA -0.270 3.832 4.120 -0.030 0.000 0.248 121 V C 2.389 178.426 176.094 -0.096 0.000 1.051 121 V CA 2.153 64.411 62.300 -0.069 0.000 1.048 121 V CB -1.070 30.724 31.823 -0.050 0.000 0.666 121 V HN 0.859 nan 8.190 nan 0.000 0.456 122 H N 0.398 119.201 119.070 -0.444 0.000 2.319 122 H HA -0.213 4.324 4.556 -0.031 0.000 0.299 122 H C 2.257 177.478 175.328 -0.179 0.000 1.092 122 H CA 1.535 57.239 56.048 -0.574 0.000 1.302 122 H CB 0.095 29.351 29.762 -0.844 0.000 1.373 122 H HN 0.416 nan 8.280 nan 0.000 0.497 123 A N 0.171 122.937 122.820 -0.090 0.000 1.902 123 A HA -0.175 4.127 4.320 -0.030 0.000 0.217 123 A C 2.604 180.197 177.584 0.014 0.000 1.181 123 A CA 1.831 53.817 52.037 -0.085 0.000 0.623 123 A CB -0.774 18.163 19.000 -0.106 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 S N -0.136 115.577 115.700 0.022 0.000 2.368 124 S HA -0.069 4.383 4.470 -0.030 0.000 0.224 124 S C 1.820 176.496 174.600 0.126 0.000 1.029 124 S CA 1.394 59.626 58.200 0.055 0.000 0.988 124 S CB -0.447 62.767 63.200 0.025 0.000 0.838 124 S HN 0.492 nan 8.310 nan 0.000 0.462 125 L N 1.129 122.442 121.223 0.151 0.000 2.083 125 L HA -0.158 4.164 4.340 -0.030 0.000 0.209 125 L C 2.373 179.409 176.870 0.277 0.000 1.083 125 L CA 1.405 56.394 54.840 0.248 0.000 0.752 125 L CB -0.530 41.695 42.059 0.277 0.000 0.899 125 L HN 0.282 nan 8.230 nan 0.000 0.433 126 D N 0.138 120.678 120.400 0.232 0.000 2.097 126 D HA -0.192 4.430 4.640 -0.030 0.000 0.195 126 D C 2.163 178.540 176.300 0.128 0.000 0.989 126 D CA 1.368 55.484 54.000 0.194 0.000 0.827 126 D CB 0.178 41.085 40.800 0.178 0.000 0.966 126 D HN 0.101 nan 8.370 nan 0.000 0.456 127 K N -0.783 119.685 120.400 0.113 0.000 2.057 127 K HA -0.126 4.176 4.320 -0.030 0.000 0.207 127 K C 2.068 178.726 176.600 0.098 0.000 1.049 127 K CA 0.988 57.323 56.287 0.079 0.000 0.931 127 K CB -0.372 32.168 32.500 0.067 0.000 0.714 127 K HN 0.197 nan 8.250 nan 0.000 0.440 128 F N 2.003 121.956 119.950 0.005 0.000 2.069 128 F HA -0.183 4.331 4.527 -0.022 0.000 0.298 128 F C 1.727 177.511 175.800 -0.027 0.000 1.113 128 F CA 1.426 59.417 58.000 -0.016 0.000 1.214 128 F CB -0.317 38.673 39.000 -0.016 0.000 0.978 128 F HN -0.113 nan 8.300 nan 0.000 0.474 129 L N -0.138 121.012 121.223 -0.122 0.000 2.141 129 L HA -0.147 4.175 4.340 -0.030 0.000 0.209 129 L C 2.735 179.504 176.870 -0.168 0.000 1.094 129 L CA 0.970 55.673 54.840 -0.228 0.000 0.763 129 L CB -1.130 40.924 42.059 -0.009 0.000 0.908 129 L HN 0.291 nan 8.230 nan 0.000 0.437 130 A N -0.814 121.953 122.820 -0.087 0.000 1.930 130 A HA -0.145 4.157 4.320 -0.030 0.000 0.217 130 A C 2.514 180.019 177.584 -0.132 0.000 1.175 130 A CA 1.814 53.806 52.037 -0.074 0.000 0.627 130 A CB -0.421 18.561 19.000 -0.031 0.000 0.815 130 A HN 0.328 nan 8.150 nan 0.000 0.443 131 S N -0.438 115.168 115.700 -0.158 0.000 2.368 131 S HA -0.107 4.345 4.470 -0.030 0.000 0.224 131 S C 1.899 176.355 174.600 -0.240 0.000 1.029 131 S CA 1.345 59.442 58.200 -0.171 0.000 0.988 131 S CB -0.370 62.753 63.200 -0.129 0.000 0.838 131 S HN 0.331 nan 8.310 nan 0.000 0.462 132 V N 1.693 121.389 119.914 -0.364 0.000 2.343 132 V HA -0.160 3.942 4.120 -0.030 0.000 0.247 132 V C 2.402 178.344 176.094 -0.252 0.000 1.051 132 V CA 1.844 63.931 62.300 -0.353 0.000 1.036 132 V CB -0.878 30.636 31.823 -0.516 0.000 0.654 132 V HN 0.419 nan 8.190 nan 0.000 0.451 133 S N -0.352 115.214 115.700 -0.223 0.000 2.368 133 S HA -0.212 4.240 4.470 -0.030 0.000 0.225 133 S C 2.082 176.401 174.600 -0.468 0.000 1.030 133 S CA 1.984 59.997 58.200 -0.312 0.000 0.999 133 S CB -0.446 62.680 63.200 -0.124 0.000 0.844 133 S HN 0.680 nan 8.310 nan 0.000 0.459 134 T N 1.999 116.380 114.554 -0.288 0.000 2.788 134 T HA -0.047 4.285 4.350 -0.030 0.000 0.268 134 T C 1.903 176.480 174.700 -0.205 0.000 1.044 134 T CA 1.106 63.064 62.100 -0.236 0.000 1.139 134 T CB -0.329 68.441 68.868 -0.164 0.000 0.867 134 T HN 0.193 nan 8.240 nan 0.000 0.454 135 V N 1.059 120.860 119.914 -0.188 0.000 2.307 135 V HA -0.058 4.044 4.120 -0.030 0.000 0.245 135 V C 2.306 178.397 176.094 -0.005 0.000 1.045 135 V CA 1.209 63.455 62.300 -0.091 0.000 1.024 135 V CB -0.521 31.238 31.823 -0.107 0.000 0.651 135 V HN 0.325 nan 8.190 nan 0.000 0.449 136 L N 0.810 121.933 121.223 -0.166 0.000 2.376 136 L HA -0.068 4.254 4.340 -0.030 0.000 0.219 136 L C 2.337 179.067 176.870 -0.233 0.000 1.133 136 L CA 2.192 56.933 54.840 -0.166 0.000 0.816 136 L CB -0.953 40.959 42.059 -0.245 0.000 0.933 136 L HN 0.619 nan 8.230 nan 0.000 0.449 137 T N -6.013 108.304 114.554 -0.395 0.000 3.069 137 T HA 0.216 4.548 4.350 -0.030 0.000 0.252 137 T C 0.807 175.417 174.700 -0.150 0.000 1.053 137 T CA -0.186 61.720 62.100 -0.323 0.000 0.964 137 T CB 0.038 68.621 68.868 -0.475 0.000 1.005 137 T HN 0.029 nan 8.240 nan 0.000 0.532 138 S N 1.325 116.993 115.700 -0.054 0.000 2.565 138 S HA 0.502 4.954 4.470 -0.030 0.000 0.290 138 S C -0.372 174.268 174.600 0.067 0.000 1.150 138 S CA -0.862 57.364 58.200 0.042 0.000 1.058 138 S CB 1.379 64.662 63.200 0.138 0.000 1.032 138 S HN 0.307 nan 8.310 nan 0.000 0.510 139 K N 2.448 122.839 120.400 -0.015 0.000 2.316 139 K HA 0.279 4.581 4.320 -0.030 0.000 0.267 139 K C -0.963 175.681 176.600 0.073 0.000 1.025 139 K CA -0.328 55.888 56.287 -0.118 0.000 0.896 139 K CB 0.730 33.043 32.500 -0.312 0.000 1.124 139 K HN 0.810 nan 8.250 nan 0.000 0.451 140 Y N 0.275 120.628 120.300 0.087 0.000 2.721 140 Y HA 0.370 4.896 4.550 -0.041 0.000 0.251 140 Y C 0.124 176.055 175.900 0.052 0.000 1.136 140 Y CA -1.048 57.080 58.100 0.046 0.000 1.142 140 Y CB 0.090 38.558 38.460 0.015 0.000 1.212 140 Y HN 0.191 nan 8.280 nan 0.000 0.565 141 R N 0.000 120.485 120.500 -0.025 0.000 2.786 141 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 141 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 141 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535