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 1o9r_1_D DATA FIRST_RESID 3 DATA SEQUENCE THKTKNDLPS NAKSTVIGIL NESLASVIDL ALVTKQAHWN LKGPQFIAVH DATA SEQUENCE ELLDTFRTQL DNHGDTIAER VVQLGGTALG SLQAVSSTTK LKAYPTDIYK DATA SEQUENCE IHDHLDALIE RYGEVANMIR KAIDDSDEAG DPTTADIFTA ASRDLDKSLW DATA SEQUENCE FLEAHVQEKS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.686 174.700 -0.023 0.000 1.109 3 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 3 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 4 H N 1.481 120.550 119.070 -0.001 0.000 2.998 4 H HA 0.323 4.879 4.556 0.000 0.000 0.241 4 H C 0.331 175.658 175.328 -0.001 0.000 1.852 4 H CA -0.547 55.500 56.048 -0.001 0.000 1.419 4 H CB -0.073 29.688 29.762 -0.002 0.000 1.793 4 H HN 0.237 nan 8.280 nan 0.000 0.553 5 K N 1.460 121.917 120.400 0.095 0.000 2.297 5 K HA 0.219 4.539 4.320 0.000 0.000 0.286 5 K C -0.131 176.498 176.600 0.049 0.000 1.053 5 K CA -0.290 56.027 56.287 0.051 0.000 0.940 5 K CB 0.871 33.389 32.500 0.030 0.000 1.019 5 K HN 0.419 nan 8.250 nan 0.000 0.475 6 T N 2.851 117.426 114.554 0.036 0.000 2.903 6 T HA 0.345 4.695 4.350 0.000 0.000 0.299 6 T C 0.145 174.854 174.700 0.016 0.000 1.093 6 T CA -0.798 61.317 62.100 0.024 0.000 1.002 6 T CB 0.823 69.706 68.868 0.024 0.000 1.127 6 T HN 0.597 nan 8.240 nan 0.000 0.488 7 K N 2.063 122.469 120.400 0.010 0.000 2.432 7 K HA 0.026 4.346 4.320 0.000 0.000 0.196 7 K C 0.774 177.378 176.600 0.006 0.000 1.038 7 K CA 0.152 56.443 56.287 0.007 0.000 0.986 7 K CB -0.644 31.859 32.500 0.005 0.000 0.782 7 K HN 0.631 nan 8.250 nan 0.000 0.485 8 N N 3.070 121.774 118.700 0.006 0.000 2.414 8 N HA -0.104 4.636 4.740 0.000 0.000 0.268 8 N C 0.250 175.764 175.510 0.007 0.000 1.286 8 N CA -0.046 53.007 53.050 0.005 0.000 0.896 8 N CB 0.523 39.013 38.487 0.005 0.000 1.093 8 N HN 0.046 nan 8.380 nan 0.000 0.480 9 D N 3.622 124.026 120.400 0.005 0.000 2.336 9 D HA -0.020 4.620 4.640 0.000 0.000 0.228 9 D C 0.252 176.556 176.300 0.007 0.000 1.120 9 D CA -0.415 53.588 54.000 0.006 0.000 0.839 9 D CB -0.181 40.621 40.800 0.005 0.000 0.932 9 D HN 0.340 nan 8.370 nan 0.000 0.509 10 L N 1.270 122.498 121.223 0.008 0.000 2.540 10 L HA 0.221 4.561 4.340 0.000 0.000 0.276 10 L C -2.222 174.654 176.870 0.010 0.000 1.212 10 L CA -1.086 53.760 54.840 0.009 0.000 0.893 10 L CB 0.114 42.180 42.059 0.011 0.000 1.138 10 L HN -0.165 nan 8.230 nan 0.000 0.491 11 P HA 0.060 nan 4.420 nan 0.000 0.266 11 P C 0.388 177.695 177.300 0.011 0.000 1.195 11 P CA 0.166 63.271 63.100 0.009 0.000 0.768 11 P CB 0.630 32.334 31.700 0.008 0.000 0.838 12 S N 2.300 118.006 115.700 0.010 0.000 2.374 12 S HA -0.239 4.231 4.470 0.000 0.000 0.227 12 S C 1.529 176.136 174.600 0.011 0.000 1.037 12 S CA 1.998 60.204 58.200 0.011 0.000 1.024 12 S CB -1.063 62.142 63.200 0.008 0.000 0.861 12 S HN 0.700 nan 8.310 nan 0.000 0.456 13 N N 1.859 120.565 118.700 0.009 0.000 2.188 13 N HA -0.027 4.713 4.740 0.000 0.000 0.184 13 N C 1.892 177.409 175.510 0.013 0.000 1.018 13 N CA 0.892 53.947 53.050 0.010 0.000 0.858 13 N CB -0.310 38.181 38.487 0.007 0.000 0.989 13 N HN 0.403 nan 8.380 nan 0.000 0.426 14 A N 1.764 124.592 122.820 0.014 0.000 1.898 14 A HA -0.117 4.203 4.320 0.000 0.000 0.216 14 A C 2.216 179.814 177.584 0.023 0.000 1.181 14 A CA 1.164 53.212 52.037 0.018 0.000 0.620 14 A CB -0.441 18.569 19.000 0.017 0.000 0.819 14 A HN 0.237 nan 8.150 nan 0.000 0.442 15 K N 0.381 120.793 120.400 0.021 0.000 2.009 15 K HA -0.174 4.146 4.320 0.000 0.000 0.210 15 K C 2.498 179.114 176.600 0.027 0.000 1.049 15 K CA 1.910 58.211 56.287 0.024 0.000 0.929 15 K CB -0.301 32.212 32.500 0.023 0.000 0.714 15 K HN 0.664 nan 8.250 nan 0.000 0.440 16 S N 0.334 116.048 115.700 0.023 0.000 2.383 16 S HA -0.136 4.334 4.470 0.000 0.000 0.227 16 S C 2.094 176.709 174.600 0.025 0.000 1.026 16 S CA 1.708 59.922 58.200 0.023 0.000 0.981 16 S CB -0.657 62.553 63.200 0.016 0.000 0.818 16 S HN 0.167 nan 8.310 nan 0.000 0.472 17 T N 2.197 116.765 114.554 0.023 0.000 2.708 17 T HA -0.019 4.331 4.350 0.000 0.000 0.266 17 T C 1.864 176.586 174.700 0.037 0.000 1.037 17 T CA 1.603 63.717 62.100 0.024 0.000 1.146 17 T CB -0.547 68.332 68.868 0.019 0.000 0.865 17 T HN 0.309 nan 8.240 nan 0.000 0.435 18 V N 1.042 120.984 119.914 0.048 0.000 2.548 18 V HA -0.031 4.089 4.120 0.000 0.000 0.249 18 V C 2.319 178.463 176.094 0.083 0.000 1.055 18 V CA 0.962 63.310 62.300 0.079 0.000 1.065 18 V CB -0.596 31.274 31.823 0.079 0.000 0.681 18 V HN 0.472 nan 8.190 nan 0.000 0.462 19 I N 1.067 121.671 120.570 0.056 0.000 2.208 19 I HA -0.216 3.954 4.170 0.000 0.000 0.245 19 I C 2.576 178.727 176.117 0.057 0.000 1.097 19 I CA 1.886 63.217 61.300 0.051 0.000 1.363 19 I CB -0.823 37.201 38.000 0.040 0.000 1.051 19 I HN 0.414 nan 8.210 nan 0.000 0.413 20 G N 0.824 109.652 108.800 0.047 0.000 2.422 20 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 20 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 20 G C 1.682 176.612 174.900 0.051 0.000 1.146 20 G CA 0.562 45.686 45.100 0.040 0.000 0.769 20 G HN 0.328 nan 8.290 nan 0.000 0.547 21 I N 0.166 120.775 120.570 0.066 0.000 2.252 21 I HA -0.104 4.066 4.170 0.000 0.000 0.245 21 I C 2.698 178.924 176.117 0.181 0.000 1.102 21 I CA 0.618 61.961 61.300 0.071 0.000 1.385 21 I CB -0.187 37.847 38.000 0.056 0.000 1.064 21 I HN 0.123 nan 8.210 nan 0.000 0.414 22 L N 0.348 121.716 121.223 0.242 0.000 2.017 22 L HA -0.215 4.125 4.340 0.000 0.000 0.208 22 L C 2.304 179.257 176.870 0.138 0.000 1.073 22 L CA 1.298 56.291 54.840 0.254 0.000 0.745 22 L CB -0.676 41.447 42.059 0.107 0.000 0.894 22 L HN 0.293 nan 8.230 nan 0.000 0.432 23 N N -0.285 118.464 118.700 0.082 0.000 2.244 23 N HA -0.210 4.530 4.740 0.000 0.000 0.183 23 N C 1.736 177.275 175.510 0.049 0.000 1.016 23 N CA 1.049 54.131 53.050 0.052 0.000 0.866 23 N CB -0.017 38.492 38.487 0.037 0.000 0.980 23 N HN 0.423 nan 8.380 nan 0.000 0.430 24 E N 0.309 120.539 120.200 0.051 0.000 2.047 24 E HA -0.053 4.297 4.350 0.000 0.000 0.191 24 E C 1.567 178.189 176.600 0.036 0.000 0.987 24 E CA 0.934 57.352 56.400 0.030 0.000 0.799 24 E CB 0.089 29.797 29.700 0.013 0.000 0.752 24 E HN 0.102 nan 8.360 nan 0.000 0.449 25 S N 0.752 116.495 115.700 0.073 0.000 2.382 25 S HA -0.144 4.326 4.470 0.000 0.000 0.228 25 S C 1.819 176.463 174.600 0.073 0.000 1.027 25 S CA 0.858 59.111 58.200 0.088 0.000 0.991 25 S CB -0.300 63.042 63.200 0.237 0.000 0.823 25 S HN 0.281 nan 8.310 nan 0.000 0.469 26 L N 1.933 123.199 121.223 0.072 0.000 2.042 26 L HA -0.080 4.260 4.340 0.000 0.000 0.210 26 L C 2.280 179.160 176.870 0.017 0.000 1.076 26 L CA 1.966 56.829 54.840 0.038 0.000 0.749 26 L CB -0.953 41.123 42.059 0.028 0.000 0.893 26 L HN 0.249 nan 8.230 nan 0.000 0.432 27 A N -1.742 121.088 122.820 0.017 0.000 1.898 27 A HA -0.154 4.166 4.320 0.000 0.000 0.216 27 A C 2.383 179.965 177.584 -0.004 0.000 1.181 27 A CA 1.881 53.922 52.037 0.007 0.000 0.620 27 A CB -0.858 18.148 19.000 0.010 0.000 0.819 27 A HN 0.512 nan 8.150 nan 0.000 0.442 28 S N -0.590 115.106 115.700 -0.007 0.000 2.406 28 S HA -0.068 4.402 4.470 0.000 0.000 0.228 28 S C 1.832 176.402 174.600 -0.050 0.000 1.020 28 S CA 1.168 59.352 58.200 -0.026 0.000 0.965 28 S CB -0.237 62.945 63.200 -0.030 0.000 0.798 28 S HN 0.324 nan 8.310 nan 0.000 0.488 29 V N 2.007 121.898 119.914 -0.037 0.000 2.358 29 V HA -0.120 4.000 4.120 0.000 0.000 0.246 29 V C 1.994 178.055 176.094 -0.057 0.000 1.047 29 V CA 1.400 63.666 62.300 -0.058 0.000 1.035 29 V CB -0.557 31.256 31.823 -0.016 0.000 0.658 29 V HN 0.455 nan 8.190 nan 0.000 0.452 30 I N 0.183 120.733 120.570 -0.032 0.000 2.252 30 I HA -0.211 3.959 4.170 0.000 0.000 0.245 30 I C 2.427 178.522 176.117 -0.036 0.000 1.102 30 I CA 1.752 63.034 61.300 -0.029 0.000 1.385 30 I CB -0.426 37.567 38.000 -0.013 0.000 1.064 30 I HN 0.354 nan 8.210 nan 0.000 0.414 31 D N 1.168 121.549 120.400 -0.032 0.000 2.097 31 D HA -0.207 4.434 4.640 0.000 0.000 0.195 31 D C 2.101 178.363 176.300 -0.063 0.000 0.989 31 D CA 1.331 55.313 54.000 -0.029 0.000 0.827 31 D CB -0.097 40.695 40.800 -0.013 0.000 0.966 31 D HN 0.142 nan 8.370 nan 0.000 0.456 32 L N 0.547 121.712 121.223 -0.098 0.000 2.131 32 L HA -0.036 4.304 4.340 0.000 0.000 0.210 32 L C 2.249 179.030 176.870 -0.149 0.000 1.092 32 L CA 1.893 56.635 54.840 -0.164 0.000 0.759 32 L CB -0.783 41.097 42.059 -0.298 0.000 0.903 32 L HN 0.070 nan 8.230 nan 0.000 0.435 33 A N -0.827 121.924 122.820 -0.114 0.000 1.930 33 A HA -0.130 4.190 4.320 0.000 0.000 0.217 33 A C 2.204 179.718 177.584 -0.118 0.000 1.175 33 A CA 1.704 53.684 52.037 -0.096 0.000 0.627 33 A CB -0.702 18.257 19.000 -0.069 0.000 0.815 33 A HN 0.477 nan 8.150 nan 0.000 0.443 34 L N -0.714 120.452 121.223 -0.094 0.000 2.056 34 L HA -0.139 4.201 4.340 0.000 0.000 0.207 34 L C 2.487 179.253 176.870 -0.174 0.000 1.078 34 L CA 0.939 55.724 54.840 -0.092 0.000 0.749 34 L CB -0.738 41.307 42.059 -0.024 0.000 0.901 34 L HN 0.215 nan 8.230 nan 0.000 0.433 35 V N -0.174 119.623 119.914 -0.195 0.000 2.332 35 V HA -0.316 3.804 4.120 0.000 0.000 0.248 35 V C 2.598 178.449 176.094 -0.406 0.000 1.055 35 V CA 2.445 64.513 62.300 -0.386 0.000 1.038 35 V CB -0.703 30.957 31.823 -0.271 0.000 0.651 35 V HN 0.497 nan 8.190 nan 0.000 0.450 36 T N -0.849 113.575 114.554 -0.218 0.000 2.777 36 T HA -0.157 4.193 4.350 0.000 0.000 0.266 36 T C 2.032 176.524 174.700 -0.346 0.000 1.040 36 T CA 1.092 63.101 62.100 -0.151 0.000 1.141 36 T CB -0.170 68.700 68.868 0.004 0.000 0.868 36 T HN 0.291 nan 8.240 nan 0.000 0.444 37 K N 0.911 121.010 120.400 -0.501 0.000 2.103 37 K HA -0.019 4.301 4.320 0.000 0.000 0.204 37 K C 2.439 178.417 176.600 -1.037 0.000 1.052 37 K CA 0.976 56.693 56.287 -0.951 0.000 0.945 37 K CB -0.408 31.453 32.500 -1.065 0.000 0.722 37 K HN 0.266 nan 8.250 nan 0.000 0.443 38 Q N 1.065 120.526 119.800 -0.565 0.000 2.077 38 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 38 Q C 1.804 177.730 176.000 -0.124 0.000 0.989 38 Q CA 2.334 58.049 55.803 -0.146 0.000 0.853 38 Q CB -0.387 28.267 28.738 -0.140 0.000 0.907 38 Q HN 0.262 nan 8.270 nan 0.000 0.418 39 A N -0.707 121.941 122.820 -0.286 0.000 1.873 39 A HA -0.197 4.123 4.320 0.000 0.000 0.215 39 A C 2.029 179.408 177.584 -0.340 0.000 1.186 39 A CA 1.749 53.596 52.037 -0.316 0.000 0.616 39 A CB -1.195 17.716 19.000 -0.148 0.000 0.823 39 A HN 0.755 nan 8.150 nan 0.000 0.442 40 H N -1.723 117.104 119.070 -0.404 0.000 2.353 40 H HA -0.226 4.330 4.556 0.000 0.000 0.298 40 H C 1.785 177.091 175.328 -0.037 0.000 1.103 40 H CA 2.479 58.313 56.048 -0.357 0.000 1.293 40 H CB -0.220 29.176 29.762 -0.611 0.000 1.372 40 H HN 0.620 nan 8.280 nan 0.000 0.501 41 W N 0.460 121.790 121.300 0.050 0.000 2.418 41 W HA 0.023 4.683 4.660 -0.000 0.000 0.292 41 W C 1.307 177.885 176.519 0.100 0.000 1.213 41 W CA 0.615 58.005 57.345 0.077 0.000 1.283 41 W CB -0.463 29.072 29.460 0.126 0.000 1.119 41 W HN 0.370 nan 8.180 nan 0.000 0.542 42 N N 0.660 119.523 118.700 0.272 0.000 2.236 42 N HA 0.016 4.757 4.740 0.000 0.000 0.196 42 N C 0.256 175.909 175.510 0.238 0.000 1.114 42 N CA 0.159 53.384 53.050 0.291 0.000 0.859 42 N CB 0.375 39.065 38.487 0.339 0.000 0.982 42 N HN -0.059 nan 8.380 nan 0.000 0.493 43 L N -0.210 121.044 121.223 0.052 0.000 2.417 43 L HA 0.496 4.836 4.340 0.000 0.000 0.268 43 L C 0.060 177.134 176.870 0.340 0.000 1.158 43 L CA -0.311 54.612 54.840 0.138 0.000 0.819 43 L CB -0.246 41.794 42.059 -0.033 0.000 1.112 43 L HN -0.164 nan 8.230 nan 0.000 0.458 44 K N 1.429 122.012 120.400 0.305 0.000 2.501 44 K HA 0.856 5.176 4.320 0.000 0.000 0.252 44 K C -0.383 176.330 176.600 0.189 0.000 0.934 44 K CA -0.494 55.915 56.287 0.204 0.000 0.797 44 K CB 2.440 35.020 32.500 0.134 0.000 1.270 44 K HN 1.157 nan 8.250 nan 0.000 0.431 45 G N 1.577 110.465 108.800 0.147 0.000 2.369 45 G HA2 0.002 3.962 3.960 0.000 0.000 0.307 45 G HA3 0.002 3.962 3.960 0.000 0.000 0.307 45 G C -2.758 172.220 174.900 0.130 0.000 1.327 45 G CA -0.962 44.216 45.100 0.131 0.000 0.963 45 G HN 0.298 nan 8.290 nan 0.000 0.590 46 P HA 0.037 nan 4.420 nan 0.000 0.221 46 P C 1.184 178.542 177.300 0.097 0.000 1.150 46 P CA 1.153 64.304 63.100 0.086 0.000 0.800 46 P CB 0.184 31.922 31.700 0.064 0.000 0.787 47 Q N -2.188 117.674 119.800 0.103 0.000 2.212 47 Q HA 0.150 4.491 4.340 0.000 0.000 0.213 47 Q C 1.128 177.168 176.000 0.068 0.000 0.874 47 Q CA -0.239 55.609 55.803 0.075 0.000 0.965 47 Q CB -0.997 27.777 28.738 0.060 0.000 1.074 47 Q HN 0.169 nan 8.270 nan 0.000 0.473 48 F N 1.101 121.044 119.950 -0.011 0.000 2.032 48 F HA -0.343 4.184 4.527 0.000 0.000 0.297 48 F C 1.647 177.432 175.800 -0.025 0.000 1.125 48 F CA 1.793 59.774 58.000 -0.031 0.000 1.202 48 F CB -0.232 38.733 39.000 -0.058 0.000 0.958 48 F HN 0.269 nan 8.300 nan 0.000 0.491 49 I N 0.621 121.145 120.570 -0.077 0.000 2.315 49 I HA -0.113 4.057 4.170 0.000 0.000 0.248 49 I C 2.329 178.331 176.117 -0.191 0.000 1.117 49 I CA 1.603 62.771 61.300 -0.220 0.000 1.404 49 I CB -1.015 37.012 38.000 0.045 0.000 1.071 49 I HN 0.270 nan 8.210 nan 0.000 0.419 50 A N -0.558 122.189 122.820 -0.121 0.000 1.898 50 A HA -0.103 4.217 4.320 0.000 0.000 0.216 50 A C 2.329 179.808 177.584 -0.174 0.000 1.181 50 A CA 1.943 53.914 52.037 -0.111 0.000 0.620 50 A CB -1.069 17.896 19.000 -0.057 0.000 0.819 50 A HN 0.284 nan 8.150 nan 0.000 0.442 51 V N -0.289 119.498 119.914 -0.211 0.000 2.379 51 V HA -0.228 3.892 4.120 0.000 0.000 0.245 51 V C 2.457 178.375 176.094 -0.294 0.000 1.044 51 V CA 1.921 64.054 62.300 -0.278 0.000 1.036 51 V CB -1.032 30.626 31.823 -0.274 0.000 0.664 51 V HN 0.787 nan 8.190 nan 0.000 0.453 52 H N 0.814 119.582 119.070 -0.503 0.000 2.319 52 H HA -0.198 4.358 4.556 0.000 0.000 0.299 52 H C 2.310 177.516 175.328 -0.203 0.000 1.092 52 H CA 2.309 58.049 56.048 -0.514 0.000 1.302 52 H CB 0.214 29.339 29.762 -1.061 0.000 1.373 52 H HN 0.544 nan 8.280 nan 0.000 0.497 53 E N 0.121 120.218 120.200 -0.172 0.000 2.107 53 E HA -0.127 4.223 4.350 0.000 0.000 0.191 53 E C 2.421 178.878 176.600 -0.238 0.000 0.982 53 E CA 0.630 56.935 56.400 -0.158 0.000 0.809 53 E CB -0.003 29.649 29.700 -0.079 0.000 0.756 53 E HN 0.268 nan 8.360 nan 0.000 0.459 54 L N 1.171 122.212 121.223 -0.302 0.000 2.012 54 L HA -0.185 4.155 4.340 0.000 0.000 0.210 54 L C 2.037 178.493 176.870 -0.691 0.000 1.073 54 L CA 1.592 56.154 54.840 -0.463 0.000 0.748 54 L CB -0.314 41.450 42.059 -0.492 0.000 0.891 54 L HN 0.107 nan 8.230 nan 0.000 0.431 55 L N -0.697 120.179 121.223 -0.578 0.000 2.191 55 L HA -0.201 4.139 4.340 0.000 0.000 0.212 55 L C 2.122 178.757 176.870 -0.390 0.000 1.103 55 L CA 1.026 55.567 54.840 -0.499 0.000 0.769 55 L CB -0.835 41.037 42.059 -0.312 0.000 0.908 55 L HN 0.297 nan 8.230 nan 0.000 0.438 56 D N -0.546 119.597 120.400 -0.428 0.000 2.144 56 D HA -0.135 4.505 4.640 0.000 0.000 0.199 56 D C 2.193 178.374 176.300 -0.198 0.000 0.984 56 D CA 1.398 55.166 54.000 -0.388 0.000 0.834 56 D CB -0.062 40.520 40.800 -0.363 0.000 0.955 56 D HN 0.222 nan 8.370 nan 0.000 0.465 57 T N 0.087 114.543 114.554 -0.163 0.000 2.777 57 T HA -0.084 4.267 4.350 0.000 0.000 0.266 57 T C 1.940 176.720 174.700 0.133 0.000 1.040 57 T CA 0.638 62.722 62.100 -0.026 0.000 1.141 57 T CB -0.415 68.448 68.868 -0.007 0.000 0.868 57 T HN 0.248 nan 8.240 nan 0.000 0.444 58 F N 1.054 120.981 119.950 -0.038 0.000 2.134 58 F HA -0.104 4.423 4.527 0.000 0.000 0.299 58 F C 2.845 178.645 175.800 0.000 0.000 1.097 58 F CA 0.589 58.602 58.000 0.023 0.000 1.264 58 F CB -0.152 38.895 39.000 0.078 0.000 1.001 58 F HN 0.028 nan 8.300 nan 0.000 0.479 59 R N 1.035 121.601 120.500 0.110 0.000 2.081 59 R HA -0.117 4.223 4.340 0.000 0.000 0.235 59 R C 1.931 178.222 176.300 -0.016 0.000 1.131 59 R CA 2.145 58.240 56.100 -0.008 0.000 0.960 59 R CB -1.238 28.976 30.300 -0.142 0.000 0.856 59 R HN 0.025 nan 8.270 nan 0.000 0.436 60 T N 0.875 115.415 114.554 -0.022 0.000 2.720 60 T HA -0.154 4.196 4.350 0.000 0.000 0.268 60 T C 1.682 176.367 174.700 -0.026 0.000 1.037 60 T CA 1.693 63.774 62.100 -0.032 0.000 1.144 60 T CB -0.164 68.686 68.868 -0.030 0.000 0.864 60 T HN 0.421 nan 8.240 nan 0.000 0.444 61 Q N 0.302 120.116 119.800 0.023 0.000 2.084 61 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 61 Q C 2.370 178.389 176.000 0.030 0.000 0.978 61 Q CA 1.060 56.873 55.803 0.015 0.000 0.844 61 Q CB -0.344 28.464 28.738 0.117 0.000 0.898 61 Q HN 0.470 nan 8.270 nan 0.000 0.426 62 L N 0.626 121.881 121.223 0.054 0.000 2.141 62 L HA -0.186 4.154 4.340 0.000 0.000 0.209 62 L C 1.644 178.511 176.870 -0.004 0.000 1.094 62 L CA 0.678 55.540 54.840 0.036 0.000 0.763 62 L CB -0.342 41.710 42.059 -0.010 0.000 0.908 62 L HN 0.186 nan 8.230 nan 0.000 0.437 63 D N 0.055 120.436 120.400 -0.032 0.000 2.097 63 D HA -0.154 4.486 4.640 0.000 0.000 0.195 63 D C 1.960 178.216 176.300 -0.073 0.000 0.989 63 D CA 1.071 55.042 54.000 -0.047 0.000 0.827 63 D CB -0.250 40.520 40.800 -0.050 0.000 0.966 63 D HN 0.236 nan 8.370 nan 0.000 0.456 64 N N 0.093 118.714 118.700 -0.132 0.000 2.142 64 N HA -0.111 4.629 4.740 0.000 0.000 0.186 64 N C 1.699 177.064 175.510 -0.241 0.000 1.023 64 N CA 0.786 53.710 53.050 -0.211 0.000 0.852 64 N CB -0.393 37.910 38.487 -0.306 0.000 0.998 64 N HN 0.395 nan 8.380 nan 0.000 0.424 65 H N -0.111 118.932 119.070 -0.045 0.000 2.389 65 H HA 0.056 4.612 4.556 0.000 0.000 0.299 65 H C 2.083 177.372 175.328 -0.065 0.000 1.081 65 H CA 1.305 57.318 56.048 -0.057 0.000 1.345 65 H CB -0.588 29.146 29.762 -0.046 0.000 1.393 65 H HN 0.261 nan 8.280 nan 0.000 0.520 66 G N 0.592 109.420 108.800 0.046 0.000 2.418 66 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 66 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 66 G C 1.536 176.424 174.900 -0.019 0.000 1.158 66 G CA 1.136 46.241 45.100 0.008 0.000 0.771 66 G HN 0.411 nan 8.290 nan 0.000 0.545 67 D N -0.292 120.086 120.400 -0.036 0.000 2.117 67 D HA -0.077 4.563 4.640 0.000 0.000 0.197 67 D C 2.561 178.829 176.300 -0.054 0.000 0.987 67 D CA 1.655 55.627 54.000 -0.046 0.000 0.829 67 D CB -0.094 40.674 40.800 -0.053 0.000 0.961 67 D HN 0.247 nan 8.370 nan 0.000 0.460 68 T N -0.154 114.365 114.554 -0.059 0.000 2.821 68 T HA -0.068 4.282 4.350 0.000 0.000 0.267 68 T C 2.041 176.680 174.700 -0.101 0.000 1.046 68 T CA 0.766 62.824 62.100 -0.070 0.000 1.139 68 T CB -0.198 68.638 68.868 -0.053 0.000 0.871 68 T HN 0.193 nan 8.240 nan 0.000 0.454 69 I N 1.280 121.786 120.570 -0.108 0.000 2.226 69 I HA -0.171 3.999 4.170 0.000 0.000 0.245 69 I C 2.877 178.939 176.117 -0.092 0.000 1.100 69 I CA 1.082 62.288 61.300 -0.156 0.000 1.374 69 I CB -0.400 37.529 38.000 -0.119 0.000 1.057 69 I HN 0.197 nan 8.210 nan 0.000 0.413 70 A N 0.383 123.170 122.820 -0.056 0.000 1.873 70 A HA -0.220 4.100 4.320 0.000 0.000 0.215 70 A C 2.190 179.746 177.584 -0.046 0.000 1.186 70 A CA 1.634 53.647 52.037 -0.039 0.000 0.616 70 A CB -0.594 18.388 19.000 -0.029 0.000 0.823 70 A HN 0.428 nan 8.150 nan 0.000 0.442 71 E N -0.974 119.194 120.200 -0.054 0.000 2.110 71 E HA -0.225 4.125 4.350 0.000 0.000 0.193 71 E C 2.245 178.811 176.600 -0.057 0.000 0.988 71 E CA 1.231 57.599 56.400 -0.054 0.000 0.804 71 E CB -0.111 29.557 29.700 -0.054 0.000 0.745 71 E HN 0.451 nan 8.360 nan 0.000 0.458 72 R N 0.840 121.296 120.500 -0.072 0.000 2.092 72 R HA -0.099 4.241 4.340 0.000 0.000 0.231 72 R C 2.038 178.310 176.300 -0.047 0.000 1.119 72 R CA 0.862 56.919 56.100 -0.072 0.000 0.970 72 R CB -0.614 29.616 30.300 -0.117 0.000 0.864 72 R HN 0.011 nan 8.270 nan 0.000 0.440 73 V N -0.316 119.575 119.914 -0.039 0.000 2.255 73 V HA -0.264 3.856 4.120 0.000 0.000 0.247 73 V C 2.236 178.322 176.094 -0.013 0.000 1.051 73 V CA 2.025 64.317 62.300 -0.012 0.000 1.018 73 V CB -0.445 31.375 31.823 -0.004 0.000 0.641 73 V HN 0.189 nan 8.190 nan 0.000 0.445 74 V N -0.624 119.271 119.914 -0.031 0.000 2.427 74 V HA -0.304 3.816 4.120 0.000 0.000 0.248 74 V C 2.408 178.476 176.094 -0.044 0.000 1.051 74 V CA 1.908 64.178 62.300 -0.050 0.000 1.048 74 V CB -0.803 30.977 31.823 -0.072 0.000 0.666 74 V HN 0.592 nan 8.190 nan 0.000 0.456 75 Q N -0.143 119.635 119.800 -0.036 0.000 2.135 75 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 75 Q C 1.916 177.910 176.000 -0.010 0.000 0.981 75 Q CA 1.373 57.160 55.803 -0.027 0.000 0.856 75 Q CB -0.222 28.499 28.738 -0.029 0.000 0.902 75 Q HN 0.547 nan 8.270 nan 0.000 0.425 76 L N -0.688 120.534 121.223 -0.003 0.000 2.627 76 L HA 0.148 4.488 4.340 0.000 0.000 0.233 76 L C 0.970 177.859 176.870 0.032 0.000 1.144 76 L CA 0.349 55.197 54.840 0.013 0.000 0.892 76 L CB -0.189 41.879 42.059 0.014 0.000 1.039 76 L HN 0.435 nan 8.230 nan 0.000 0.442 77 G N -0.303 108.522 108.800 0.041 0.000 2.141 77 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 77 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 77 G C 0.448 175.442 174.900 0.155 0.000 0.982 77 G CA -0.159 45.004 45.100 0.104 0.000 0.662 77 G HN 0.525 nan 8.290 nan 0.000 0.527 78 G N -1.277 107.579 108.800 0.093 0.000 2.557 78 G HA2 0.646 4.606 3.960 0.000 0.000 0.302 78 G HA3 0.646 4.606 3.960 0.000 0.000 0.302 78 G C -0.331 174.619 174.900 0.083 0.000 1.311 78 G CA 0.316 45.474 45.100 0.097 0.000 1.030 78 G HN 0.584 nan 8.290 nan 0.000 0.509 79 T N 0.610 115.208 114.554 0.073 0.000 2.772 79 T HA 0.580 4.930 4.350 0.000 0.000 0.288 79 T C 0.373 175.086 174.700 0.023 0.000 0.994 79 T CA -0.054 62.074 62.100 0.047 0.000 0.951 79 T CB 1.231 70.141 68.868 0.070 0.000 0.933 79 T HN 0.803 nan 8.240 nan 0.000 0.447 80 A N 3.948 126.769 122.820 0.003 0.000 2.440 80 A HA 0.587 4.907 4.320 0.000 0.000 0.251 80 A C -0.043 177.545 177.584 0.007 0.000 1.089 80 A CA -0.354 51.684 52.037 0.001 0.000 0.779 80 A CB -0.077 18.915 19.000 -0.012 0.000 1.022 80 A HN 0.888 nan 8.150 nan 0.000 0.492 81 L N 3.444 124.674 121.223 0.011 0.000 2.387 81 L HA 0.485 4.825 4.340 0.000 0.000 0.259 81 L C 0.980 177.857 176.870 0.010 0.000 1.050 81 L CA -0.102 54.745 54.840 0.013 0.000 0.922 81 L CB 1.340 43.410 42.059 0.017 0.000 1.280 81 L HN 0.900 nan 8.230 nan 0.000 0.449 82 G N 0.224 109.028 108.800 0.007 0.000 3.839 82 G HA2 0.076 4.036 3.960 0.000 0.000 0.286 82 G HA3 0.076 4.036 3.960 0.000 0.000 0.286 82 G C 0.431 175.335 174.900 0.007 0.000 1.005 82 G CA 0.032 45.136 45.100 0.005 0.000 0.824 82 G HN 0.518 nan 8.290 nan 0.000 0.489 83 S N -0.214 115.492 115.700 0.009 0.000 2.614 83 S HA 0.297 4.767 4.470 0.000 0.000 0.265 83 S C 1.499 176.106 174.600 0.013 0.000 1.303 83 S CA -0.460 57.746 58.200 0.011 0.000 1.000 83 S CB 1.477 64.684 63.200 0.011 0.000 0.935 83 S HN 0.158 nan 8.310 nan 0.000 0.551 84 L N 0.987 122.219 121.223 0.015 0.000 2.043 84 L HA -0.155 4.185 4.340 0.000 0.000 0.212 84 L C 2.436 179.317 176.870 0.017 0.000 1.075 84 L CA 2.058 56.909 54.840 0.018 0.000 0.752 84 L CB -1.091 40.980 42.059 0.021 0.000 0.891 84 L HN 0.815 nan 8.230 nan 0.000 0.432 85 Q N -0.592 119.218 119.800 0.016 0.000 2.123 85 Q HA 0.056 4.397 4.340 0.000 0.000 0.199 85 Q C 2.310 178.318 176.000 0.014 0.000 0.966 85 Q CA 1.559 57.371 55.803 0.015 0.000 0.845 85 Q CB -0.589 28.158 28.738 0.014 0.000 0.907 85 Q HN 0.639 nan 8.270 nan 0.000 0.439 86 A N 0.013 122.841 122.820 0.014 0.000 1.902 86 A HA -0.141 4.179 4.320 0.000 0.000 0.217 86 A C 2.260 179.852 177.584 0.013 0.000 1.181 86 A CA 1.511 53.556 52.037 0.013 0.000 0.623 86 A CB -0.776 18.232 19.000 0.013 0.000 0.818 86 A HN 0.224 nan 8.150 nan 0.000 0.443 87 V N -0.247 119.675 119.914 0.013 0.000 2.343 87 V HA -0.202 3.918 4.120 0.000 0.000 0.247 87 V C 2.746 178.848 176.094 0.014 0.000 1.051 87 V CA 2.287 64.594 62.300 0.012 0.000 1.036 87 V CB -0.755 31.075 31.823 0.011 0.000 0.654 87 V HN 0.545 nan 8.190 nan 0.000 0.451 88 S N 0.667 116.377 115.700 0.016 0.000 2.402 88 S HA -0.151 4.319 4.470 0.000 0.000 0.229 88 S C 2.128 176.737 174.600 0.015 0.000 1.021 88 S CA 1.578 59.789 58.200 0.018 0.000 0.974 88 S CB -0.259 62.953 63.200 0.020 0.000 0.800 88 S HN 0.823 nan 8.310 nan 0.000 0.484 89 S N 0.050 115.758 115.700 0.014 0.000 2.496 89 S HA 0.062 4.532 4.470 0.000 0.000 0.224 89 S C 1.329 175.935 174.600 0.010 0.000 0.996 89 S CA 0.710 58.917 58.200 0.012 0.000 0.927 89 S CB -0.136 63.071 63.200 0.012 0.000 0.774 89 S HN 0.388 nan 8.310 nan 0.000 0.524 90 T N 0.927 115.487 114.554 0.010 0.000 2.959 90 T HA 0.223 4.573 4.350 0.000 0.000 0.254 90 T C 0.730 175.434 174.700 0.007 0.000 1.003 90 T CA 0.224 62.329 62.100 0.009 0.000 0.950 90 T CB 0.338 69.213 68.868 0.011 0.000 1.090 90 T HN 0.492 nan 8.240 nan 0.000 0.503 91 T N 1.921 116.480 114.554 0.008 0.000 2.906 91 T HA 0.051 4.401 4.350 0.000 0.000 0.320 91 T C 0.843 175.545 174.700 0.004 0.000 1.088 91 T CA 0.119 62.222 62.100 0.005 0.000 1.120 91 T CB 0.350 69.223 68.868 0.008 0.000 1.000 91 T HN -0.116 nan 8.240 nan 0.000 0.550 92 K N 3.230 123.629 120.400 -0.001 0.000 2.373 92 K HA 0.318 4.638 4.320 0.000 0.000 0.202 92 K C 0.134 176.738 176.600 0.005 0.000 1.025 92 K CA 0.065 56.351 56.287 -0.001 0.000 1.115 92 K CB 0.085 32.580 32.500 -0.009 0.000 0.858 92 K HN 0.545 nan 8.250 nan 0.000 0.525 93 L N 1.741 122.970 121.223 0.011 0.000 2.334 93 L HA 0.263 4.603 4.340 0.000 0.000 0.277 93 L C 0.577 177.469 176.870 0.035 0.000 1.075 93 L CA -0.840 54.014 54.840 0.025 0.000 0.804 93 L CB 0.723 42.800 42.059 0.030 0.000 1.174 93 L HN -0.246 nan 8.230 nan 0.000 0.438 94 K N 1.746 122.170 120.400 0.040 0.000 2.237 94 K HA 0.346 4.666 4.320 0.000 0.000 0.270 94 K C -0.017 176.619 176.600 0.060 0.000 1.015 94 K CA -0.336 55.973 56.287 0.037 0.000 0.949 94 K CB 1.149 33.662 32.500 0.021 0.000 0.976 94 K HN 0.700 nan 8.250 nan 0.000 0.472 95 A N 2.732 125.583 122.820 0.052 0.000 2.567 95 A HA -0.103 4.218 4.320 0.000 0.000 0.240 95 A C -0.355 177.282 177.584 0.090 0.000 1.053 95 A CA 0.240 52.323 52.037 0.077 0.000 0.755 95 A CB -0.447 18.585 19.000 0.052 0.000 0.978 95 A HN 0.580 nan 8.150 nan 0.000 0.507 96 Y N 4.754 125.068 120.300 0.022 0.000 2.359 96 Y HA 0.380 4.930 4.550 0.000 0.000 0.330 96 Y C -1.550 174.355 175.900 0.009 0.000 1.143 96 Y CA -1.590 56.523 58.100 0.022 0.000 1.318 96 Y CB 0.696 39.184 38.460 0.046 0.000 1.234 96 Y HN 0.562 nan 8.280 nan 0.000 0.522 97 P HA 0.051 nan 4.420 nan 0.000 0.271 97 P C -0.078 177.161 177.300 -0.101 0.000 1.220 97 P CA -0.113 62.842 63.100 -0.243 0.000 0.768 97 P CB 0.987 32.467 31.700 -0.366 0.000 0.848 98 T N -2.443 112.106 114.554 -0.010 0.000 3.122 98 T HA 0.050 4.400 4.350 0.000 0.000 0.250 98 T C 0.388 175.061 174.700 -0.044 0.000 1.067 98 T CA -0.117 62.014 62.100 0.053 0.000 0.966 98 T CB -0.484 68.446 68.868 0.104 0.000 1.002 98 T HN 0.404 nan 8.240 nan 0.000 0.542 99 D N 1.602 121.916 120.400 -0.144 0.000 2.696 99 D HA 0.203 4.843 4.640 0.000 0.000 0.269 99 D C 0.310 176.380 176.300 -0.384 0.000 1.319 99 D CA -0.703 53.208 54.000 -0.149 0.000 0.826 99 D CB -0.563 40.235 40.800 -0.003 0.000 1.086 99 D HN 0.707 nan 8.370 nan 0.000 0.481 100 I N -3.499 116.666 120.570 -0.675 0.000 2.603 100 I HA 0.580 4.750 4.170 0.000 0.000 0.300 100 I C -0.500 175.030 176.117 -0.978 0.000 1.017 100 I CA -1.137 59.738 61.300 -0.709 0.000 1.098 100 I CB 1.696 39.296 38.000 -0.668 0.000 1.279 100 I HN -0.278 nan 8.210 nan 0.000 0.437 101 Y N 1.855 122.144 120.300 -0.018 0.000 2.844 101 Y HA 0.322 4.872 4.550 0.000 0.000 0.256 101 Y C 0.502 176.514 175.900 0.186 0.000 1.134 101 Y CA -0.462 57.753 58.100 0.192 0.000 1.209 101 Y CB 0.096 38.626 38.460 0.116 0.000 1.418 101 Y HN 0.346 nan 8.280 nan 0.000 0.459 102 K N 2.109 122.606 120.400 0.161 0.000 2.524 102 K HA -0.019 4.301 4.320 0.000 0.000 0.279 102 K C 0.864 177.529 176.600 0.108 0.000 0.993 102 K CA 0.211 56.560 56.287 0.103 0.000 1.030 102 K CB 0.605 33.076 32.500 -0.047 0.000 0.891 102 K HN 0.255 nan 8.250 nan 0.000 0.488 103 I N 2.740 123.413 120.570 0.172 0.000 2.264 103 I HA -0.345 3.825 4.170 0.000 0.000 0.248 103 I C 2.547 178.738 176.117 0.124 0.000 1.111 103 I CA 1.387 62.785 61.300 0.164 0.000 1.382 103 I CB -0.512 37.566 38.000 0.130 0.000 1.060 103 I HN 0.779 nan 8.210 nan 0.000 0.418 104 H N 0.303 119.420 119.070 0.079 0.000 2.423 104 H HA -0.149 4.408 4.556 0.000 0.000 0.297 104 H C 1.256 176.604 175.328 0.034 0.000 1.075 104 H CA 1.412 57.492 56.048 0.053 0.000 1.342 104 H CB -0.506 29.282 29.762 0.045 0.000 1.395 104 H HN 0.330 nan 8.280 nan 0.000 0.530 105 D N 0.886 120.976 120.400 -0.516 0.000 2.117 105 D HA -0.119 4.521 4.640 0.000 0.000 0.198 105 D C 2.271 178.430 176.300 -0.235 0.000 0.982 105 D CA 0.878 54.631 54.000 -0.411 0.000 0.828 105 D CB -0.383 40.123 40.800 -0.491 0.000 0.967 105 D HN 0.557 nan 8.370 nan 0.000 0.464 106 H N 0.453 119.482 119.070 -0.068 0.000 2.357 106 H HA 0.013 4.569 4.556 0.000 0.000 0.301 106 H C 2.465 177.832 175.328 0.065 0.000 1.082 106 H CA 0.565 56.643 56.048 0.051 0.000 1.342 106 H CB -0.121 29.692 29.762 0.085 0.000 1.389 106 H HN 0.154 nan 8.280 nan 0.000 0.511 107 L N 0.516 121.823 121.223 0.139 0.000 2.042 107 L HA -0.192 4.148 4.340 0.000 0.000 0.210 107 L C 2.181 179.109 176.870 0.095 0.000 1.076 107 L CA 1.110 56.004 54.840 0.089 0.000 0.749 107 L CB -0.271 41.824 42.059 0.061 0.000 0.893 107 L HN 0.136 nan 8.230 nan 0.000 0.432 108 D N 0.035 120.480 120.400 0.075 0.000 2.117 108 D HA -0.137 4.503 4.640 0.000 0.000 0.197 108 D C 2.214 178.549 176.300 0.058 0.000 0.987 108 D CA 1.470 55.508 54.000 0.063 0.000 0.829 108 D CB 0.024 40.848 40.800 0.040 0.000 0.961 108 D HN 0.311 nan 8.370 nan 0.000 0.460 109 A N 0.423 123.263 122.820 0.033 0.000 1.930 109 A HA -0.079 4.241 4.320 0.000 0.000 0.217 109 A C 2.373 180.103 177.584 0.244 0.000 1.175 109 A CA 0.770 52.832 52.037 0.041 0.000 0.627 109 A CB -0.662 18.207 19.000 -0.218 0.000 0.815 109 A HN 0.194 nan 8.150 nan 0.000 0.443 110 L N -0.634 120.773 121.223 0.306 0.000 2.056 110 L HA -0.133 4.207 4.340 0.000 0.000 0.207 110 L C 2.414 179.449 176.870 0.274 0.000 1.078 110 L CA 1.056 56.097 54.840 0.334 0.000 0.749 110 L CB -0.475 41.710 42.059 0.210 0.000 0.901 110 L HN 0.348 nan 8.230 nan 0.000 0.433 111 I N -0.105 120.566 120.570 0.168 0.000 2.264 111 I HA -0.313 3.857 4.170 0.000 0.000 0.248 111 I C 2.672 178.882 176.117 0.155 0.000 1.111 111 I CA 1.453 62.840 61.300 0.145 0.000 1.382 111 I CB -0.273 37.792 38.000 0.108 0.000 1.060 111 I HN 0.373 nan 8.210 nan 0.000 0.418 112 E N 1.370 121.650 120.200 0.134 0.000 2.051 112 E HA -0.250 4.100 4.350 0.000 0.000 0.192 112 E C 2.350 179.021 176.600 0.117 0.000 0.991 112 E CA 1.324 57.785 56.400 0.103 0.000 0.799 112 E CB 0.050 29.795 29.700 0.075 0.000 0.748 112 E HN 0.420 nan 8.360 nan 0.000 0.449 113 R N -1.091 119.508 120.500 0.164 0.000 2.093 113 R HA -0.036 4.305 4.340 0.000 0.000 0.224 113 R C 2.266 178.613 176.300 0.079 0.000 1.101 113 R CA 1.167 57.340 56.100 0.122 0.000 0.979 113 R CB -0.251 30.144 30.300 0.158 0.000 0.877 113 R HN 0.287 nan 8.270 nan 0.000 0.441 114 Y N 0.057 120.375 120.300 0.029 0.000 2.224 114 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 114 Y C 2.553 178.445 175.900 -0.013 0.000 1.146 114 Y CA 1.315 59.408 58.100 -0.010 0.000 1.182 114 Y CB -0.342 38.100 38.460 -0.030 0.000 0.983 114 Y HN 0.187 nan 8.280 nan 0.000 0.524 115 G N -0.525 108.370 108.800 0.158 0.000 2.408 115 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 115 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 115 G C 1.380 176.302 174.900 0.037 0.000 1.150 115 G CA 0.901 46.053 45.100 0.086 0.000 0.776 115 G HN 0.382 nan 8.290 nan 0.000 0.542 116 E N -0.185 120.032 120.200 0.028 0.000 2.072 116 E HA -0.059 4.291 4.350 0.000 0.000 0.191 116 E C 2.724 179.306 176.600 -0.030 0.000 0.985 116 E CA 0.842 57.241 56.400 -0.001 0.000 0.801 116 E CB -0.052 29.651 29.700 0.004 0.000 0.750 116 E HN 0.282 nan 8.360 nan 0.000 0.452 117 V N 1.239 121.120 119.914 -0.055 0.000 2.358 117 V HA -0.235 3.885 4.120 0.000 0.000 0.246 117 V C 2.286 178.332 176.094 -0.079 0.000 1.047 117 V CA 1.688 63.934 62.300 -0.090 0.000 1.035 117 V CB -0.640 31.083 31.823 -0.167 0.000 0.658 117 V HN 0.312 nan 8.190 nan 0.000 0.452 118 A N 0.619 123.404 122.820 -0.059 0.000 1.908 118 A HA -0.239 4.081 4.320 0.000 0.000 0.218 118 A C 2.038 179.594 177.584 -0.047 0.000 1.181 118 A CA 2.153 54.164 52.037 -0.044 0.000 0.627 118 A CB -0.610 18.387 19.000 -0.005 0.000 0.818 118 A HN 0.600 nan 8.150 nan 0.000 0.445 119 N N -0.659 118.018 118.700 -0.037 0.000 2.300 119 N HA -0.018 4.723 4.740 0.000 0.000 0.179 119 N C 1.690 177.158 175.510 -0.070 0.000 1.016 119 N CA 1.314 54.338 53.050 -0.044 0.000 0.876 119 N CB -0.397 38.074 38.487 -0.027 0.000 0.979 119 N HN 0.555 nan 8.380 nan 0.000 0.432 120 M N 0.106 119.660 119.600 -0.076 0.000 2.132 120 M HA -0.026 4.454 4.480 0.000 0.000 0.263 120 M C 1.544 177.744 176.300 -0.167 0.000 1.065 120 M CA 0.964 56.200 55.300 -0.106 0.000 1.122 120 M CB -0.031 32.517 32.600 -0.086 0.000 1.365 120 M HN 0.006 nan 8.290 nan 0.000 0.411 121 I N -0.046 120.442 120.570 -0.137 0.000 2.286 121 I HA -0.252 3.918 4.170 0.000 0.000 0.248 121 I C 2.433 178.434 176.117 -0.192 0.000 1.115 121 I CA 1.431 62.629 61.300 -0.170 0.000 1.392 121 I CB -1.167 36.806 38.000 -0.044 0.000 1.065 121 I HN 0.377 nan 8.210 nan 0.000 0.418 122 R N 1.322 121.748 120.500 -0.124 0.000 2.091 122 R HA -0.232 4.108 4.340 0.000 0.000 0.238 122 R C 2.337 178.558 176.300 -0.131 0.000 1.136 122 R CA 1.911 57.951 56.100 -0.100 0.000 0.959 122 R CB -0.127 30.133 30.300 -0.068 0.000 0.856 122 R HN 0.253 nan 8.270 nan 0.000 0.437 123 K N -0.254 120.056 120.400 -0.151 0.000 2.097 123 K HA -0.072 4.249 4.320 0.000 0.000 0.205 123 K C 1.873 178.332 176.600 -0.235 0.000 1.050 123 K CA 1.262 57.457 56.287 -0.153 0.000 0.938 123 K CB -0.120 32.302 32.500 -0.131 0.000 0.718 123 K HN 0.236 nan 8.250 nan 0.000 0.442 124 A N 1.344 123.919 122.820 -0.407 0.000 1.972 124 A HA -0.118 4.202 4.320 0.000 0.000 0.219 124 A C 1.998 179.257 177.584 -0.542 0.000 1.169 124 A CA 1.300 52.907 52.037 -0.715 0.000 0.635 124 A CB -0.549 17.504 19.000 -1.578 0.000 0.810 124 A HN 0.357 nan 8.150 nan 0.000 0.446 125 I N -0.046 120.343 120.570 -0.302 0.000 2.127 125 I HA -0.265 3.905 4.170 0.000 0.000 0.241 125 I C 1.923 178.014 176.117 -0.043 0.000 1.075 125 I CA 1.668 62.935 61.300 -0.056 0.000 1.334 125 I CB -0.498 37.492 38.000 -0.016 0.000 1.040 125 I HN 0.241 nan 8.210 nan 0.000 0.405 126 D N 0.758 121.114 120.400 -0.073 0.000 2.117 126 D HA -0.163 4.477 4.640 0.000 0.000 0.198 126 D C 1.798 178.071 176.300 -0.045 0.000 0.982 126 D CA 1.229 55.201 54.000 -0.047 0.000 0.828 126 D CB -0.433 40.336 40.800 -0.052 0.000 0.967 126 D HN 0.303 nan 8.370 nan 0.000 0.464 127 D N 0.058 120.411 120.400 -0.078 0.000 2.178 127 D HA -0.046 4.595 4.640 0.000 0.000 0.202 127 D C 2.036 178.323 176.300 -0.022 0.000 0.974 127 D CA 0.642 54.608 54.000 -0.058 0.000 0.841 127 D CB -0.117 40.632 40.800 -0.085 0.000 0.953 127 D HN 0.032 nan 8.370 nan 0.000 0.478 128 S N 0.403 116.102 115.700 -0.002 0.000 2.387 128 S HA -0.141 4.329 4.470 0.000 0.000 0.226 128 S C 1.579 176.212 174.600 0.055 0.000 1.026 128 S CA 0.920 59.164 58.200 0.073 0.000 0.972 128 S CB -0.112 63.212 63.200 0.207 0.000 0.814 128 S HN 0.218 nan 8.310 nan 0.000 0.477 129 D N 1.258 121.682 120.400 0.040 0.000 2.117 129 D HA -0.107 4.533 4.640 0.000 0.000 0.197 129 D C 1.849 178.159 176.300 0.015 0.000 0.987 129 D CA 1.086 55.102 54.000 0.028 0.000 0.829 129 D CB -0.043 40.769 40.800 0.019 0.000 0.961 129 D HN 0.433 nan 8.370 nan 0.000 0.460 130 E N -0.572 119.632 120.200 0.006 0.000 2.274 130 E HA -0.010 4.340 4.350 0.000 0.000 0.194 130 E C 1.663 178.266 176.600 0.005 0.000 0.996 130 E CA 0.622 57.023 56.400 0.001 0.000 0.840 130 E CB 0.030 29.726 29.700 -0.007 0.000 0.772 130 E HN 0.297 nan 8.360 nan 0.000 0.491 131 A N 0.368 123.194 122.820 0.011 0.000 2.238 131 A HA 0.241 4.561 4.320 0.000 0.000 0.208 131 A C 1.565 179.159 177.584 0.016 0.000 1.177 131 A CA 0.730 52.775 52.037 0.014 0.000 0.804 131 A CB -0.220 18.793 19.000 0.021 0.000 0.823 131 A HN 0.289 nan 8.150 nan 0.000 0.482 132 G N -0.571 108.239 108.800 0.017 0.000 2.165 132 G HA2 -0.167 3.793 3.960 0.000 0.000 0.226 132 G HA3 -0.167 3.793 3.960 0.000 0.000 0.226 132 G C -0.297 174.614 174.900 0.019 0.000 1.035 132 G CA 0.263 45.373 45.100 0.015 0.000 0.744 132 G HN 0.532 nan 8.290 nan 0.000 0.501 133 D N -0.012 120.404 120.400 0.028 0.000 2.441 133 D HA 0.430 5.070 4.640 0.000 0.000 0.287 133 D C -0.731 175.592 176.300 0.037 0.000 1.198 133 D CA -1.830 52.188 54.000 0.031 0.000 0.894 133 D CB 1.231 42.054 40.800 0.039 0.000 1.070 133 D HN 0.139 nan 8.370 nan 0.000 0.499 134 P HA -0.053 nan 4.420 nan 0.000 0.223 134 P C 1.254 178.569 177.300 0.024 0.000 1.151 134 P CA 0.658 63.775 63.100 0.028 0.000 0.787 134 P CB 0.421 32.132 31.700 0.018 0.000 0.788 135 T N -0.558 114.005 114.554 0.014 0.000 2.777 135 T HA -0.082 4.268 4.350 0.000 0.000 0.266 135 T C 1.817 176.511 174.700 -0.009 0.000 1.040 135 T CA 1.945 64.045 62.100 0.000 0.000 1.141 135 T CB -1.043 67.821 68.868 -0.006 0.000 0.868 135 T HN 0.173 nan 8.240 nan 0.000 0.444 136 T N 1.966 116.520 114.554 -0.000 0.000 2.821 136 T HA 0.028 4.378 4.350 0.000 0.000 0.267 136 T C 2.376 177.111 174.700 0.057 0.000 1.046 136 T CA 1.011 63.098 62.100 -0.023 0.000 1.139 136 T CB -0.477 68.410 68.868 0.031 0.000 0.871 136 T HN 0.406 nan 8.240 nan 0.000 0.454 137 A N 1.504 124.397 122.820 0.122 0.000 1.940 137 A HA -0.179 4.141 4.320 0.000 0.000 0.219 137 A C 2.055 179.710 177.584 0.118 0.000 1.176 137 A CA 2.128 54.269 52.037 0.174 0.000 0.631 137 A CB -0.775 18.286 19.000 0.103 0.000 0.814 137 A HN 0.540 nan 8.150 nan 0.000 0.446 138 D N -0.417 120.013 120.400 0.050 0.000 2.144 138 D HA -0.092 4.548 4.640 0.000 0.000 0.200 138 D C 1.704 178.007 176.300 0.004 0.000 0.978 138 D CA 1.163 55.178 54.000 0.026 0.000 0.833 138 D CB -0.199 40.607 40.800 0.009 0.000 0.961 138 D HN 0.496 nan 8.370 nan 0.000 0.470 139 I N -0.464 120.073 120.570 -0.055 0.000 2.163 139 I HA -0.268 3.902 4.170 0.000 0.000 0.243 139 I C 1.800 177.839 176.117 -0.130 0.000 1.085 139 I CA 0.975 62.196 61.300 -0.131 0.000 1.347 139 I CB -0.334 37.505 38.000 -0.270 0.000 1.044 139 I HN 0.076 nan 8.210 nan 0.000 0.408 140 F N 0.369 120.300 119.950 -0.031 0.000 2.234 140 F HA -0.179 4.348 4.527 0.000 0.000 0.299 140 F C 2.648 178.397 175.800 -0.086 0.000 1.087 140 F CA 1.217 59.179 58.000 -0.064 0.000 1.340 140 F CB -0.541 38.429 39.000 -0.050 0.000 1.031 140 F HN -0.008 nan 8.300 nan 0.000 0.500 141 T N -0.240 114.383 114.554 0.116 0.000 2.821 141 T HA -0.165 4.185 4.350 0.000 0.000 0.267 141 T C 2.251 176.947 174.700 -0.006 0.000 1.046 141 T CA 1.157 63.282 62.100 0.041 0.000 1.139 141 T CB -0.469 68.421 68.868 0.036 0.000 0.871 141 T HN 0.309 nan 8.240 nan 0.000 0.454 142 A N 1.386 124.204 122.820 -0.004 0.000 1.933 142 A HA 0.177 4.497 4.320 0.000 0.000 0.218 142 A C 2.611 180.096 177.584 -0.166 0.000 1.175 142 A CA 1.750 53.788 52.037 0.002 0.000 0.628 142 A CB -0.990 18.066 19.000 0.094 0.000 0.814 142 A HN 0.501 nan 8.150 nan 0.000 0.444 143 A N -0.874 121.712 122.820 -0.390 0.000 1.930 143 A HA -0.062 4.258 4.320 0.000 0.000 0.217 143 A C 2.466 179.819 177.584 -0.386 0.000 1.175 143 A CA 2.025 53.543 52.037 -0.864 0.000 0.627 143 A CB -0.878 17.800 19.000 -0.535 0.000 0.815 143 A HN 0.577 nan 8.150 nan 0.000 0.443 144 S N -0.651 114.951 115.700 -0.164 0.000 2.382 144 S HA -0.168 4.302 4.470 0.000 0.000 0.228 144 S C 2.166 176.713 174.600 -0.088 0.000 1.027 144 S CA 1.329 59.471 58.200 -0.097 0.000 0.991 144 S CB -0.360 62.812 63.200 -0.046 0.000 0.823 144 S HN 0.600 nan 8.310 nan 0.000 0.469 145 R N 0.513 120.966 120.500 -0.078 0.000 2.081 145 R HA -0.062 4.278 4.340 0.000 0.000 0.235 145 R C 1.868 178.138 176.300 -0.050 0.000 1.131 145 R CA 1.707 57.780 56.100 -0.045 0.000 0.960 145 R CB -0.357 29.931 30.300 -0.019 0.000 0.856 145 R HN 0.456 nan 8.270 nan 0.000 0.436 146 D N 0.530 120.888 120.400 -0.069 0.000 2.123 146 D HA -0.100 4.540 4.640 0.000 0.000 0.200 146 D C 1.985 178.221 176.300 -0.106 0.000 0.976 146 D CA 0.932 54.901 54.000 -0.051 0.000 0.831 146 D CB -0.095 40.750 40.800 0.076 0.000 0.974 146 D HN 0.142 nan 8.370 nan 0.000 0.469 147 L N 0.798 121.950 121.223 -0.118 0.000 2.046 147 L HA -0.169 4.171 4.340 0.000 0.000 0.208 147 L C 1.876 178.717 176.870 -0.049 0.000 1.077 147 L CA 1.058 55.846 54.840 -0.087 0.000 0.747 147 L CB -0.128 41.874 42.059 -0.096 0.000 0.896 147 L HN -0.109 nan 8.230 nan 0.000 0.432 148 D N -0.376 120.002 120.400 -0.038 0.000 2.178 148 D HA -0.185 4.455 4.640 0.000 0.000 0.202 148 D C 2.085 178.411 176.300 0.044 0.000 0.974 148 D CA 0.954 54.959 54.000 0.008 0.000 0.841 148 D CB 0.035 40.835 40.800 0.000 0.000 0.953 148 D HN 0.194 nan 8.370 nan 0.000 0.478 149 K N 0.380 120.775 120.400 -0.008 0.000 2.057 149 K HA -0.050 4.270 4.320 0.000 0.000 0.206 149 K C 2.025 178.488 176.600 -0.228 0.000 1.050 149 K CA 1.106 57.392 56.287 -0.002 0.000 0.935 149 K CB 0.109 32.537 32.500 -0.119 0.000 0.715 149 K HN -0.111 nan 8.250 nan 0.000 0.439 150 S N 1.207 116.693 115.700 -0.357 0.000 2.368 150 S HA -0.138 4.332 4.470 0.000 0.000 0.225 150 S C 1.706 176.099 174.600 -0.344 0.000 1.030 150 S CA 1.142 58.935 58.200 -0.678 0.000 0.999 150 S CB -0.303 62.220 63.200 -1.128 0.000 0.844 150 S HN 0.306 nan 8.310 nan 0.000 0.459 151 L N 1.039 122.199 121.223 -0.104 0.000 2.046 151 L HA -0.062 4.278 4.340 0.000 0.000 0.208 151 L C 1.968 178.933 176.870 0.158 0.000 1.077 151 L CA 1.715 56.577 54.840 0.037 0.000 0.747 151 L CB -0.847 41.273 42.059 0.101 0.000 0.896 151 L HN 0.551 nan 8.230 nan 0.000 0.432 152 W N 0.132 121.453 121.300 0.035 0.000 2.355 152 W HA -0.231 4.429 4.660 -0.000 0.000 0.309 152 W C 2.241 178.928 176.519 0.280 0.000 1.206 152 W CA 1.722 59.141 57.345 0.122 0.000 1.284 152 W CB -1.082 28.436 29.460 0.097 0.000 1.145 152 W HN 0.200 nan 8.180 nan 0.000 0.502 153 F N 0.294 120.026 119.950 -0.363 0.000 2.126 153 F HA -0.290 4.238 4.527 0.000 0.000 0.299 153 F C 2.380 178.182 175.800 0.003 0.000 1.096 153 F CA 1.218 58.981 58.000 -0.395 0.000 1.255 153 F CB -0.590 38.338 39.000 -0.119 0.000 0.997 153 F HN -0.113 nan 8.300 nan 0.000 0.479 154 L N -0.128 121.247 121.223 0.254 0.000 2.027 154 L HA -0.205 4.135 4.340 0.000 0.000 0.206 154 L C 2.254 179.245 176.870 0.202 0.000 1.074 154 L CA 1.443 56.399 54.840 0.192 0.000 0.745 154 L CB -0.660 41.422 42.059 0.038 0.000 0.898 154 L HN 0.105 nan 8.230 nan 0.000 0.433 155 E N 0.185 120.491 120.200 0.176 0.000 2.153 155 E HA -0.200 4.150 4.350 0.000 0.000 0.194 155 E C 2.271 178.977 176.600 0.176 0.000 0.988 155 E CA 0.982 57.488 56.400 0.177 0.000 0.811 155 E CB -0.165 29.649 29.700 0.191 0.000 0.746 155 E HN 0.484 nan 8.360 nan 0.000 0.466 156 A N 0.930 123.846 122.820 0.161 0.000 1.978 156 A HA -0.236 4.084 4.320 0.000 0.000 0.220 156 A C 1.569 179.149 177.584 -0.007 0.000 1.170 156 A CA 1.695 53.779 52.037 0.077 0.000 0.636 156 A CB -0.749 18.222 19.000 -0.048 0.000 0.810 156 A HN 0.271 nan 8.150 nan 0.000 0.448 157 H N -1.054 118.016 119.070 -0.001 0.000 2.457 157 H HA -0.005 4.551 4.556 0.000 0.000 0.294 157 H C 1.901 177.245 175.328 0.026 0.000 1.064 157 H CA 1.798 57.843 56.048 -0.005 0.000 1.330 157 H CB 0.108 29.864 29.762 -0.011 0.000 1.395 157 H HN 0.475 nan 8.280 nan 0.000 0.541 158 V N -2.540 117.470 119.914 0.160 0.000 3.643 158 V HA 0.084 4.204 4.120 0.000 0.000 0.280 158 V C 1.335 177.479 176.094 0.083 0.000 1.351 158 V CA 0.233 62.602 62.300 0.114 0.000 1.073 158 V CB 0.439 32.332 31.823 0.117 0.000 0.863 158 V HN 0.197 nan 8.190 nan 0.000 0.436 159 Q N 0.834 120.683 119.800 0.083 0.000 2.369 159 Q HA 0.162 4.502 4.340 0.000 0.000 0.206 159 Q C 0.198 176.228 176.000 0.051 0.000 0.963 159 Q CA 0.895 56.741 55.803 0.072 0.000 0.894 159 Q CB 0.257 29.050 28.738 0.090 0.000 0.965 159 Q HN 0.670 nan 8.270 nan 0.000 0.475 160 E N -0.997 119.227 120.200 0.041 0.000 2.408 160 E HA 0.186 4.536 4.350 0.000 0.000 0.275 160 E C -0.353 176.260 176.600 0.021 0.000 0.935 160 E CA -0.370 56.046 56.400 0.027 0.000 0.775 160 E CB 1.375 31.088 29.700 0.021 0.000 1.277 160 E HN -0.069 nan 8.360 nan 0.000 0.455 161 K N 0.059 120.467 120.400 0.013 0.000 2.366 161 K HA 0.051 4.372 4.320 0.000 0.000 0.198 161 K C 1.104 177.708 176.600 0.006 0.000 1.044 161 K CA 0.514 56.804 56.287 0.006 0.000 0.973 161 K CB 0.344 32.843 32.500 -0.001 0.000 0.767 161 K HN 0.409 nan 8.250 nan 0.000 0.475 162 S N 0.000 115.703 115.700 0.005 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.201 58.200 0.002 0.000 1.107 162 S CB 0.000 63.201 63.200 0.002 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517