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 2pcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VTNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GTHAPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 V N 1.446 121.385 119.914 0.041 0.000 2.406 2 V HA 0.570 4.694 4.120 0.006 0.000 0.272 2 V C 0.372 176.506 176.094 0.065 0.000 1.043 2 V CA -0.850 61.492 62.300 0.069 0.000 0.915 2 V CB 0.918 32.816 31.823 0.126 0.000 0.988 2 V HN 0.516 nan 8.190 nan 0.000 0.466 3 L N 6.144 127.406 121.223 0.066 0.000 2.367 3 L HA 0.464 4.808 4.340 0.006 0.000 0.275 3 L C 0.159 177.079 176.870 0.084 0.000 1.129 3 L CA 0.560 55.443 54.840 0.071 0.000 0.839 3 L CB 0.868 42.965 42.059 0.064 0.000 1.133 3 L HN 0.646 nan 8.230 nan 0.000 0.453 4 M N 4.045 123.700 119.600 0.091 0.000 2.181 4 M HA 0.362 4.846 4.480 0.006 0.000 0.323 4 M C -0.655 175.714 176.300 0.115 0.000 1.004 4 M CA -0.405 54.954 55.300 0.099 0.000 0.941 4 M CB 1.504 34.156 32.600 0.086 0.000 1.579 4 M HN 0.524 nan 8.290 nan 0.000 0.427 5 T N 1.700 116.328 114.554 0.124 0.000 2.772 5 T HA 0.461 4.815 4.350 0.006 0.000 0.288 5 T C -0.289 174.502 174.700 0.151 0.000 0.994 5 T CA -0.658 61.517 62.100 0.125 0.000 0.951 5 T CB 1.664 70.597 68.868 0.108 0.000 0.933 5 T HN 0.590 nan 8.240 nan 0.000 0.447 6 Q N 2.961 122.855 119.800 0.156 0.000 2.400 6 Q HA 0.443 4.787 4.340 0.006 0.000 0.255 6 Q C -0.319 175.778 176.000 0.161 0.000 1.008 6 Q CA -0.566 55.352 55.803 0.192 0.000 0.841 6 Q CB 0.615 29.478 28.738 0.209 0.000 1.220 6 Q HN 0.846 nan 8.270 nan 0.000 0.474 7 T N 1.816 116.464 114.554 0.157 0.000 2.824 7 T HA 0.676 5.030 4.350 0.006 0.000 0.280 7 T C -2.531 172.237 174.700 0.113 0.000 0.995 7 T CA -2.029 60.140 62.100 0.116 0.000 1.009 7 T CB 1.627 70.551 68.868 0.094 0.000 0.955 7 T HN 0.340 nan 8.240 nan 0.000 0.452 8 P HA 0.315 nan 4.420 nan 0.000 0.279 8 P C 0.600 177.948 177.300 0.079 0.000 1.252 8 P CA -0.756 62.385 63.100 0.070 0.000 0.811 8 P CB 1.460 33.190 31.700 0.050 0.000 1.035 9 L N 0.825 122.088 121.223 0.068 0.000 2.093 9 L HA -0.054 4.290 4.340 0.006 0.000 0.208 9 L C 1.035 177.941 176.870 0.059 0.000 1.085 9 L CA 1.854 56.733 54.840 0.064 0.000 0.755 9 L CB -0.391 41.700 42.059 0.054 0.000 0.904 9 L HN 0.464 nan 8.230 nan 0.000 0.435 10 S N -0.721 115.012 115.700 0.055 0.000 2.614 10 S HA 0.591 5.064 4.470 0.006 0.000 0.288 10 S C -0.914 173.719 174.600 0.054 0.000 1.137 10 S CA -0.568 57.666 58.200 0.056 0.000 0.992 10 S CB 2.116 65.346 63.200 0.049 0.000 1.026 10 S HN -0.046 nan 8.310 nan 0.000 0.486 11 L N 4.396 125.654 121.223 0.057 0.000 2.353 11 L HA 0.578 4.922 4.340 0.006 0.000 0.270 11 L C -2.669 174.229 176.870 0.047 0.000 1.003 11 L CA -1.722 53.143 54.840 0.041 0.000 0.862 11 L CB 1.752 43.821 42.059 0.018 0.000 1.221 11 L HN 0.421 nan 8.230 nan 0.000 0.430 12 P HA 0.453 nan 4.420 nan 0.000 0.290 12 P C -1.393 175.934 177.300 0.045 0.000 1.276 12 P CA -0.294 62.847 63.100 0.069 0.000 0.808 12 P CB 1.818 33.574 31.700 0.092 0.000 0.966 13 V N -0.076 119.860 119.914 0.036 0.000 3.087 13 V HA 0.707 4.831 4.120 0.006 0.000 0.306 13 V C -0.016 176.084 176.094 0.010 0.000 1.187 13 V CA -0.975 61.333 62.300 0.013 0.000 0.999 13 V CB 1.387 33.200 31.823 -0.016 0.000 1.049 13 V HN 0.658 nan 8.190 nan 0.000 0.431 14 S N 2.570 118.274 115.700 0.006 0.000 2.713 14 S HA 0.762 5.236 4.470 0.006 0.000 0.277 14 S C -0.105 174.484 174.600 -0.019 0.000 1.168 14 S CA -0.925 57.276 58.200 0.002 0.000 0.994 14 S CB 1.065 64.275 63.200 0.017 0.000 1.054 14 S HN 0.828 nan 8.310 nan 0.000 0.555 15 L N 1.227 122.437 121.223 -0.021 0.000 2.331 15 L HA 0.495 4.838 4.340 0.006 0.000 0.278 15 L C 1.485 178.335 176.870 -0.032 0.000 1.106 15 L CA 0.522 55.343 54.840 -0.031 0.000 0.824 15 L CB 0.312 42.353 42.059 -0.029 0.000 1.142 15 L HN 1.217 nan 8.230 nan 0.000 0.443 16 G N 2.107 110.880 108.800 -0.045 0.000 2.195 16 G HA2 -0.233 3.730 3.960 0.006 0.000 0.246 16 G HA3 -0.233 3.730 3.960 0.006 0.000 0.246 16 G C 0.076 174.945 174.900 -0.052 0.000 0.984 16 G CA -0.134 44.938 45.100 -0.047 0.000 0.633 16 G HN 0.613 nan 8.290 nan 0.000 0.525 17 D N 0.378 120.748 120.400 -0.051 0.000 2.433 17 D HA 0.595 5.239 4.640 0.006 0.000 0.255 17 D C 0.854 177.109 176.300 -0.074 0.000 1.226 17 D CA 0.155 54.124 54.000 -0.052 0.000 1.015 17 D CB 0.389 41.166 40.800 -0.038 0.000 1.091 17 D HN 0.395 nan 8.370 nan 0.000 0.527 18 Q N -0.500 119.257 119.800 -0.072 0.000 2.257 18 Q HA 0.740 5.084 4.340 0.006 0.000 0.262 18 Q C -1.221 174.721 176.000 -0.097 0.000 0.997 18 Q CA -0.979 54.768 55.803 -0.094 0.000 0.873 18 Q CB 2.158 30.847 28.738 -0.082 0.000 1.312 18 Q HN 0.442 nan 8.270 nan 0.000 0.450 19 A N 1.051 123.792 122.820 -0.131 0.000 2.414 19 A HA 0.732 5.055 4.320 0.006 0.000 0.306 19 A C -1.175 176.312 177.584 -0.161 0.000 1.054 19 A CA -0.541 51.413 52.037 -0.139 0.000 0.724 19 A CB 2.128 21.023 19.000 -0.175 0.000 1.267 19 A HN 0.452 nan 8.150 nan 0.000 0.418 20 S N 1.129 116.748 115.700 -0.134 0.000 2.733 20 S HA 0.606 5.080 4.470 0.006 0.000 0.294 20 S C -1.282 173.247 174.600 -0.118 0.000 1.149 20 S CA -0.337 57.781 58.200 -0.137 0.000 1.034 20 S CB 0.092 63.239 63.200 -0.088 0.000 1.015 20 S HN 0.500 nan 8.310 nan 0.000 0.486 21 I N 3.806 124.267 120.570 -0.181 0.000 2.330 21 I HA 0.383 4.556 4.170 0.006 0.000 0.289 21 I C 0.341 176.471 176.117 0.023 0.000 1.001 21 I CA 0.117 61.362 61.300 -0.092 0.000 1.193 21 I CB 1.843 39.742 38.000 -0.168 0.000 1.345 21 I HN 0.416 nan 8.210 nan 0.000 0.461 22 S N 4.383 120.175 115.700 0.154 0.000 2.617 22 S HA 0.625 5.098 4.470 0.006 0.000 0.283 22 S C -0.747 174.092 174.600 0.398 0.000 1.189 22 S CA -0.601 57.748 58.200 0.248 0.000 1.036 22 S CB 1.650 64.942 63.200 0.154 0.000 1.014 22 S HN 0.762 nan 8.310 nan 0.000 0.522 23 c N 3.097 121.971 118.600 0.456 0.000 2.642 23 c HA 0.746 5.320 4.570 0.006 0.000 0.344 23 c C -0.685 173.643 174.090 0.398 0.000 1.110 23 c CA -0.625 55.942 56.329 0.396 0.000 1.298 23 c CB 0.659 43.369 42.510 0.334 0.000 1.827 23 c HN 1.095 nan 8.230 nan 0.000 0.467 24 R N 3.999 124.668 120.500 0.282 0.000 2.807 24 R HA 0.810 5.154 4.340 0.006 0.000 0.276 24 R C -1.109 175.329 176.300 0.230 0.000 0.979 24 R CA -0.158 56.095 56.100 0.254 0.000 0.928 24 R CB 1.963 32.353 30.300 0.150 0.000 1.191 24 R HN 0.748 nan 8.270 nan 0.000 0.471 25 S N 1.172 117.020 115.700 0.247 0.000 2.475 25 S HA 0.111 4.585 4.470 0.006 0.000 0.298 25 S C 1.030 175.711 174.600 0.136 0.000 1.119 25 S CA -0.507 57.811 58.200 0.197 0.000 1.085 25 S CB 1.824 65.183 63.200 0.265 0.000 1.028 25 S HN 0.782 nan 8.310 nan 0.000 0.489 26 S N 2.461 118.227 115.700 0.109 0.000 2.402 26 S HA -0.121 4.353 4.470 0.006 0.000 0.233 26 S C 1.133 175.780 174.600 0.078 0.000 1.030 26 S CA 1.508 59.757 58.200 0.081 0.000 1.003 26 S CB -0.180 63.060 63.200 0.067 0.000 0.813 26 S HN 0.577 nan 8.310 nan 0.000 0.477 27 S N 0.979 116.737 115.700 0.097 0.000 2.546 27 S HA 0.120 4.594 4.470 0.006 0.000 0.282 27 S C 1.192 175.831 174.600 0.065 0.000 1.074 27 S CA 0.027 58.272 58.200 0.076 0.000 1.254 27 S CB -0.102 63.141 63.200 0.072 0.000 1.103 27 S HN 0.723 nan 8.310 nan 0.000 0.589 28 N N 2.676 121.426 118.700 0.083 0.000 2.573 28 N HA 0.048 4.792 4.740 0.006 0.000 0.187 28 N C 0.949 176.490 175.510 0.051 0.000 1.107 28 N CA 1.187 54.283 53.050 0.075 0.000 0.918 28 N CB -0.514 38.040 38.487 0.112 0.000 0.966 28 N HN 0.473 nan 8.380 nan 0.000 0.448 29 G N 0.028 108.851 108.800 0.038 0.000 2.401 29 G HA2 -0.237 3.727 3.960 0.006 0.000 0.283 29 G HA3 -0.237 3.727 3.960 0.006 0.000 0.283 29 G C -0.934 173.944 174.900 -0.037 0.000 1.117 29 G CA -0.062 45.042 45.100 0.008 0.000 1.051 29 G HN 0.632 nan 8.290 nan 0.000 0.510 30 N N -0.970 117.675 118.700 -0.091 0.000 2.598 30 N HA 0.574 5.317 4.740 0.006 0.000 0.263 30 N C -1.182 174.082 175.510 -0.410 0.000 1.254 30 N CA -0.800 52.072 53.050 -0.297 0.000 0.863 30 N CB 1.715 39.893 38.487 -0.516 0.000 1.586 30 N HN 0.084 nan 8.380 nan 0.000 0.491 31 T N 1.748 116.030 114.554 -0.453 0.000 2.786 31 T HA 0.304 4.658 4.350 0.006 0.000 0.283 31 T C -1.142 173.269 174.700 -0.481 0.000 0.992 31 T CA -0.262 61.655 62.100 -0.306 0.000 0.954 31 T CB 0.221 69.079 68.868 -0.016 0.000 0.934 31 T HN 0.280 nan 8.240 nan 0.000 0.440 32 Y N 3.554 123.748 120.300 -0.177 0.000 2.802 32 Y HA 0.530 5.084 4.550 0.006 0.000 0.330 32 Y C -0.119 175.538 175.900 -0.406 0.000 1.193 32 Y CA -1.003 56.939 58.100 -0.263 0.000 1.427 32 Y CB 0.164 38.436 38.460 -0.313 0.000 1.357 32 Y HN 0.407 nan 8.280 nan 0.000 0.501 33 L N 2.538 123.584 121.223 -0.294 0.000 2.356 33 L HA 0.566 4.910 4.340 0.006 0.000 0.277 33 L C -0.724 175.978 176.870 -0.280 0.000 0.996 33 L CA -0.398 54.147 54.840 -0.490 0.000 0.822 33 L CB 1.392 42.913 42.059 -0.896 0.000 1.256 33 L HN 0.361 nan 8.230 nan 0.000 0.413 34 E N 3.334 123.387 120.200 -0.245 0.000 2.244 34 E HA 0.348 4.702 4.350 0.006 0.000 0.266 34 E C -1.827 174.653 176.600 -0.200 0.000 0.914 34 E CA -0.546 55.805 56.400 -0.081 0.000 0.794 34 E CB 1.794 31.570 29.700 0.125 0.000 1.210 34 E HN 0.529 nan 8.360 nan 0.000 0.414 35 W N 1.583 122.887 121.300 0.008 0.000 2.411 35 W HA 0.347 5.009 4.660 0.003 0.000 0.317 35 W C -1.008 175.498 176.519 -0.022 0.000 1.030 35 W CA -0.431 56.977 57.345 0.105 0.000 1.239 35 W CB 0.896 30.412 29.460 0.093 0.000 1.304 35 W HN 0.432 nan 8.180 nan 0.000 0.437 36 Y N 3.629 124.148 120.300 0.365 0.000 2.409 36 Y HA 0.591 5.144 4.550 0.006 0.000 0.339 36 Y C -0.349 175.670 175.900 0.199 0.000 1.033 36 Y CA -1.338 56.900 58.100 0.231 0.000 1.094 36 Y CB 1.654 40.238 38.460 0.207 0.000 1.210 36 Y HN 0.148 nan 8.280 nan 0.000 0.456 37 L N 3.789 125.103 121.223 0.151 0.000 2.342 37 L HA 0.482 4.826 4.340 0.006 0.000 0.276 37 L C -0.957 175.867 176.870 -0.077 0.000 0.997 37 L CA -0.666 54.075 54.840 -0.165 0.000 0.838 37 L CB 1.592 43.490 42.059 -0.269 0.000 1.224 37 L HN 0.720 nan 8.230 nan 0.000 0.416 38 Q N 4.452 124.208 119.800 -0.074 0.000 2.340 38 Q HA 0.414 4.758 4.340 0.006 0.000 0.259 38 Q C -0.959 174.995 176.000 -0.077 0.000 0.964 38 Q CA -0.534 55.264 55.803 -0.009 0.000 0.900 38 Q CB 0.983 29.794 28.738 0.120 0.000 1.228 38 Q HN 0.655 nan 8.270 nan 0.000 0.449 39 K N 4.522 124.888 120.400 -0.058 0.000 2.118 39 K HA 0.398 4.722 4.320 0.006 0.000 0.264 39 K C -2.315 174.264 176.600 -0.035 0.000 1.000 39 K CA -1.867 54.388 56.287 -0.053 0.000 0.929 39 K CB 0.759 33.237 32.500 -0.035 0.000 1.021 39 K HN 0.521 nan 8.250 nan 0.000 0.463 40 P HA -0.038 nan 4.420 nan 0.000 0.271 40 P C 0.263 177.550 177.300 -0.022 0.000 1.216 40 P CA 0.418 63.504 63.100 -0.023 0.000 0.771 40 P CB 0.611 32.297 31.700 -0.024 0.000 0.864 41 G N 1.410 110.199 108.800 -0.018 0.000 2.160 41 G HA2 -0.176 3.788 3.960 0.006 0.000 0.244 41 G HA3 -0.176 3.788 3.960 0.006 0.000 0.244 41 G C -0.027 174.860 174.900 -0.022 0.000 1.022 41 G CA -0.131 44.958 45.100 -0.019 0.000 0.741 41 G HN 0.653 nan 8.290 nan 0.000 0.508 42 Q N -1.077 118.709 119.800 -0.024 0.000 2.857 42 Q HA 0.702 5.046 4.340 0.006 0.000 0.319 42 Q C -0.076 175.904 176.000 -0.035 0.000 0.963 42 Q CA -0.129 55.659 55.803 -0.026 0.000 0.770 42 Q CB 1.555 30.280 28.738 -0.021 0.000 1.492 42 Q HN 0.752 nan 8.270 nan 0.000 0.493 43 S N -0.416 115.263 115.700 -0.035 0.000 2.621 43 S HA 0.716 5.190 4.470 0.006 0.000 0.302 43 S C -2.684 171.898 174.600 -0.031 0.000 1.093 43 S CA -1.527 56.641 58.200 -0.053 0.000 1.017 43 S CB 1.464 64.634 63.200 -0.051 0.000 1.077 43 S HN 0.200 nan 8.310 nan 0.000 0.517 44 P HA 0.263 nan 4.420 nan 0.000 0.271 44 P C -0.675 176.697 177.300 0.120 0.000 1.216 44 P CA -0.177 62.952 63.100 0.049 0.000 0.771 44 P CB 0.403 32.066 31.700 -0.062 0.000 0.864 45 K N 2.296 122.763 120.400 0.112 0.000 2.267 45 K HA 0.471 4.795 4.320 0.006 0.000 0.246 45 K C -0.653 175.914 176.600 -0.054 0.000 0.954 45 K CA -1.161 55.142 56.287 0.026 0.000 0.824 45 K CB 1.805 34.303 32.500 -0.005 0.000 1.167 45 K HN 0.263 nan 8.250 nan 0.000 0.431 46 L N 2.876 123.939 121.223 -0.266 0.000 2.305 46 L HA 0.199 4.542 4.340 0.006 0.000 0.281 46 L C 0.310 177.017 176.870 -0.272 0.000 1.085 46 L CA 0.363 54.914 54.840 -0.482 0.000 0.813 46 L CB 0.234 41.831 42.059 -0.770 0.000 1.157 46 L HN 0.698 nan 8.230 nan 0.000 0.436 47 L N 4.642 125.752 121.223 -0.188 0.000 2.519 47 L HA 0.372 4.716 4.340 0.006 0.000 0.194 47 L C 0.127 176.979 176.870 -0.029 0.000 1.072 47 L CA 0.098 54.864 54.840 -0.124 0.000 0.845 47 L CB 0.168 42.094 42.059 -0.222 0.000 1.138 47 L HN 0.445 nan 8.230 nan 0.000 0.487 48 I N 0.230 120.813 120.570 0.023 0.000 2.466 48 I HA 0.237 4.411 4.170 0.006 0.000 0.289 48 I C -1.347 174.820 176.117 0.083 0.000 1.026 48 I CA -0.858 60.471 61.300 0.048 0.000 1.078 48 I CB 2.129 40.239 38.000 0.183 0.000 1.249 48 I HN -0.002 nan 8.210 nan 0.000 0.429 49 Y N 3.611 123.953 120.300 0.070 0.000 2.429 49 Y HA 0.561 5.114 4.550 0.005 0.000 0.342 49 Y C 0.086 176.013 175.900 0.045 0.000 1.004 49 Y CA -2.328 55.793 58.100 0.035 0.000 1.075 49 Y CB 1.059 39.550 38.460 0.052 0.000 1.214 49 Y HN 0.535 nan 8.280 nan 0.000 0.455 50 K N 3.416 123.966 120.400 0.250 0.000 3.244 50 K HA -0.224 4.100 4.320 0.006 0.000 0.270 50 K C 0.332 176.969 176.600 0.062 0.000 1.016 50 K CA 0.781 57.123 56.287 0.093 0.000 0.754 50 K CB -1.188 31.384 32.500 0.119 0.000 1.326 50 K HN 0.901 nan 8.250 nan 0.000 0.465 51 V N -2.929 117.038 119.914 0.088 0.000 0.524 51 V HA -0.498 3.625 4.120 0.006 0.000 0.092 51 V C 1.646 177.843 176.094 0.171 0.000 2.204 51 V CA 2.837 65.250 62.300 0.188 0.000 3.556 51 V CB -1.160 30.800 31.823 0.228 0.000 0.846 51 V HN 0.690 nan 8.190 nan 0.000 0.884 52 T N -0.452 114.148 114.554 0.077 0.000 3.015 52 T HA 0.144 4.498 4.350 0.006 0.000 0.250 52 T C 0.593 175.259 174.700 -0.058 0.000 1.057 52 T CA 0.534 62.647 62.100 0.022 0.000 1.066 52 T CB -0.052 68.827 68.868 0.019 0.000 0.959 52 T HN 0.602 nan 8.240 nan 0.000 0.488 53 N N 2.168 120.770 118.700 -0.162 0.000 2.524 53 N HA 0.317 5.061 4.740 0.006 0.000 0.283 53 N C -0.353 174.889 175.510 -0.448 0.000 1.142 53 N CA -0.182 52.645 53.050 -0.372 0.000 0.984 53 N CB 1.523 39.614 38.487 -0.659 0.000 1.155 53 N HN 0.149 nan 8.380 nan 0.000 0.467 54 R N 1.046 121.349 120.500 -0.328 0.000 2.460 54 R HA 0.295 4.639 4.340 0.006 0.000 0.303 54 R C -0.606 175.632 176.300 -0.104 0.000 0.968 54 R CA -0.649 55.352 56.100 -0.165 0.000 0.889 54 R CB 0.942 31.216 30.300 -0.044 0.000 1.123 54 R HN 0.370 nan 8.270 nan 0.000 0.455 55 F N 1.468 121.342 119.950 -0.126 0.000 2.450 55 F HA 0.078 4.609 4.527 0.007 0.000 0.339 55 F C 0.264 176.083 175.800 0.033 0.000 1.146 55 F CA 0.178 58.197 58.000 0.032 0.000 1.267 55 F CB 0.931 39.966 39.000 0.059 0.000 1.178 55 F HN 0.455 nan 8.300 nan 0.000 0.585 56 S N 2.927 118.277 115.700 -0.583 0.000 2.629 56 S HA 0.349 4.823 4.470 0.006 0.000 0.302 56 S C 0.985 175.495 174.600 -0.149 0.000 1.244 56 S CA 0.320 58.291 58.200 -0.382 0.000 1.098 56 S CB -0.239 62.636 63.200 -0.542 0.000 0.858 56 S HN 1.356 nan 8.310 nan 0.000 0.502 57 G N 1.681 110.451 108.800 -0.049 0.000 2.176 57 G HA2 -0.252 3.712 3.960 0.006 0.000 0.253 57 G HA3 -0.252 3.712 3.960 0.006 0.000 0.253 57 G C 0.080 175.019 174.900 0.066 0.000 0.979 57 G CA -0.097 45.012 45.100 0.015 0.000 0.641 57 G HN 0.776 nan 8.290 nan 0.000 0.530 58 V N 3.505 123.469 119.914 0.084 0.000 2.530 58 V HA 0.442 4.566 4.120 0.006 0.000 0.282 58 V C -0.691 175.492 176.094 0.150 0.000 1.048 58 V CA -1.074 61.292 62.300 0.110 0.000 0.997 58 V CB 1.238 33.107 31.823 0.078 0.000 0.987 58 V HN 0.318 nan 8.190 nan 0.000 0.477 59 P HA 0.068 nan 4.420 nan 0.000 0.269 59 P C 0.098 177.526 177.300 0.213 0.000 1.209 59 P CA -0.138 63.083 63.100 0.201 0.000 0.776 59 P CB 0.713 32.538 31.700 0.207 0.000 0.876 60 D N 2.975 123.434 120.400 0.097 0.000 2.350 60 D HA -0.195 4.448 4.640 0.006 0.000 0.216 60 D C 1.503 177.819 176.300 0.027 0.000 0.968 60 D CA 0.954 54.991 54.000 0.061 0.000 0.894 60 D CB -0.436 40.377 40.800 0.022 0.000 0.909 60 D HN 0.512 nan 8.370 nan 0.000 0.520 61 R N -0.331 120.147 120.500 -0.038 0.000 2.152 61 R HA -0.045 4.299 4.340 0.006 0.000 0.232 61 R C 0.165 176.323 176.300 -0.237 0.000 1.117 61 R CA 0.406 56.395 56.100 -0.186 0.000 0.981 61 R CB -0.832 29.283 30.300 -0.308 0.000 0.870 61 R HN 0.092 nan 8.270 nan 0.000 0.451 62 F N 2.015 121.937 119.950 -0.047 0.000 2.404 62 F HA 0.274 4.804 4.527 0.004 0.000 0.345 62 F C 0.451 176.203 175.800 -0.080 0.000 1.110 62 F CA -0.452 57.503 58.000 -0.075 0.000 1.130 62 F CB 1.650 40.630 39.000 -0.033 0.000 1.129 62 F HN 0.024 nan 8.300 nan 0.000 0.500 63 S N 2.047 117.782 115.700 0.059 0.000 2.572 63 S HA 0.835 5.308 4.470 0.006 0.000 0.274 63 S C -0.701 173.864 174.600 -0.058 0.000 1.150 63 S CA -0.654 57.546 58.200 0.000 0.000 0.944 63 S CB 1.391 64.578 63.200 -0.022 0.000 1.071 63 S HN 0.938 nan 8.310 nan 0.000 0.479 64 G N 1.131 109.911 108.800 -0.033 0.000 2.489 64 G HA2 0.783 4.747 3.960 0.006 0.000 0.327 64 G HA3 0.783 4.747 3.960 0.006 0.000 0.327 64 G C -0.856 174.078 174.900 0.057 0.000 1.189 64 G CA -0.791 44.289 45.100 -0.033 0.000 0.962 64 G HN 0.959 nan 8.290 nan 0.000 0.486 65 S N -2.166 113.605 115.700 0.117 0.000 2.655 65 S HA 0.893 5.367 4.470 0.006 0.000 0.266 65 S C -0.252 174.455 174.600 0.178 0.000 1.149 65 S CA 0.160 58.434 58.200 0.123 0.000 0.818 65 S CB 1.608 64.835 63.200 0.044 0.000 1.130 65 S HN 2.050 nan 8.310 nan 0.000 0.476 66 G N 0.895 109.748 108.800 0.089 0.000 2.320 66 G HA2 0.463 4.427 3.960 0.006 0.000 0.297 66 G HA3 0.463 4.427 3.960 0.006 0.000 0.297 66 G C -1.471 173.329 174.900 -0.166 0.000 1.344 66 G CA 0.121 45.183 45.100 -0.064 0.000 0.851 66 G HN 1.385 nan 8.290 nan 0.000 0.567 67 S N -0.751 114.730 115.700 -0.364 0.000 2.532 67 S HA 0.623 5.097 4.470 0.006 0.000 0.299 67 S C 1.633 175.985 174.600 -0.414 0.000 1.105 67 S CA 0.573 58.619 58.200 -0.257 0.000 1.018 67 S CB 1.436 64.536 63.200 -0.167 0.000 1.021 67 S HN 2.612 nan 8.310 nan 0.000 0.483 68 G N 3.175 111.863 108.800 -0.187 0.000 3.310 68 G HA2 -0.407 3.557 3.960 0.006 0.000 0.296 68 G HA3 -0.407 3.557 3.960 0.006 0.000 0.296 68 G C 1.037 175.884 174.900 -0.088 0.000 1.298 68 G CA 2.209 47.272 45.100 -0.062 0.000 1.181 68 G HN 0.871 nan 8.290 nan 0.000 0.764 69 T N -0.492 113.915 114.554 -0.246 0.000 3.000 69 T HA 0.250 4.604 4.350 0.006 0.000 0.248 69 T C 0.098 174.642 174.700 -0.259 0.000 1.034 69 T CA 0.644 62.676 62.100 -0.114 0.000 1.060 69 T CB 0.377 69.228 68.868 -0.029 0.000 0.983 69 T HN 0.397 nan 8.240 nan 0.000 0.482 70 D N 0.583 120.651 120.400 -0.553 0.000 2.391 70 D HA 0.555 5.199 4.640 0.006 0.000 0.245 70 D C -1.179 174.731 176.300 -0.650 0.000 1.069 70 D CA -0.421 53.354 54.000 -0.376 0.000 0.831 70 D CB 1.251 41.952 40.800 -0.166 0.000 1.204 70 D HN 0.085 nan 8.370 nan 0.000 0.503 71 F N 0.427 120.472 119.950 0.159 0.000 2.579 71 F HA 0.696 5.227 4.527 0.007 0.000 0.324 71 F C 0.380 176.340 175.800 0.266 0.000 1.058 71 F CA -0.774 57.366 58.000 0.233 0.000 0.944 71 F CB 2.282 41.475 39.000 0.323 0.000 1.245 71 F HN 0.002 nan 8.300 nan 0.000 0.477 72 T N 2.811 117.582 114.554 0.361 0.000 2.971 72 T HA 0.393 4.747 4.350 0.006 0.000 0.304 72 T C -1.346 173.264 174.700 -0.150 0.000 1.038 72 T CA -0.519 61.647 62.100 0.110 0.000 1.007 72 T CB 1.407 70.288 68.868 0.022 0.000 1.055 72 T HN 0.471 nan 8.240 nan 0.000 0.451 73 L N 3.453 124.318 121.223 -0.597 0.000 2.307 73 L HA 0.634 4.977 4.340 0.006 0.000 0.282 73 L C -0.533 176.063 176.870 -0.457 0.000 1.051 73 L CA -0.599 53.697 54.840 -0.907 0.000 0.804 73 L CB 0.964 42.050 42.059 -1.622 0.000 1.197 73 L HN 0.445 nan 8.230 nan 0.000 0.431 74 K N 6.062 126.285 120.400 -0.295 0.000 2.378 74 K HA 0.578 4.902 4.320 0.006 0.000 0.252 74 K C -1.316 175.168 176.600 -0.194 0.000 0.931 74 K CA -0.636 55.526 56.287 -0.209 0.000 0.794 74 K CB 2.678 35.094 32.500 -0.140 0.000 1.181 74 K HN 0.516 nan 8.250 nan 0.000 0.425 75 I N 1.557 121.990 120.570 -0.229 0.000 2.466 75 I HA 0.183 4.356 4.170 0.006 0.000 0.289 75 I C 0.040 176.019 176.117 -0.229 0.000 1.026 75 I CA -0.874 60.248 61.300 -0.298 0.000 1.078 75 I CB 2.053 39.822 38.000 -0.386 0.000 1.249 75 I HN 0.460 nan 8.210 nan 0.000 0.429 76 S N 5.474 121.040 115.700 -0.224 0.000 2.423 76 S HA 0.607 5.080 4.470 0.006 0.000 0.317 76 S C -0.044 174.463 174.600 -0.156 0.000 1.065 76 S CA -0.714 57.392 58.200 -0.157 0.000 1.111 76 S CB 0.784 63.909 63.200 -0.124 0.000 0.968 76 S HN 0.732 nan 8.310 nan 0.000 0.474 77 R N 0.981 121.404 120.500 -0.128 0.000 2.779 77 R HA -0.090 4.253 4.340 0.006 0.000 0.301 77 R C -0.683 175.535 176.300 -0.138 0.000 0.963 77 R CA 0.110 56.144 56.100 -0.110 0.000 0.683 77 R CB -1.984 28.261 30.300 -0.091 0.000 1.794 77 R HN 0.666 nan 8.270 nan 0.000 0.458 78 V N 2.443 122.280 119.914 -0.128 0.000 2.694 78 V HA -0.055 4.069 4.120 0.006 0.000 0.306 78 V C 1.275 177.315 176.094 -0.091 0.000 1.054 78 V CA 0.796 63.020 62.300 -0.126 0.000 1.161 78 V CB 0.802 32.573 31.823 -0.086 0.000 0.916 78 V HN 0.420 nan 8.190 nan 0.000 0.490 79 E N 2.233 122.384 120.200 -0.081 0.000 2.303 79 E HA 0.611 4.965 4.350 0.006 0.000 0.254 79 E C 0.975 177.562 176.600 -0.023 0.000 0.979 79 E CA -0.328 56.043 56.400 -0.048 0.000 0.843 79 E CB 1.718 31.392 29.700 -0.043 0.000 1.245 79 E HN 0.595 nan 8.360 nan 0.000 0.413 80 A N 0.942 123.750 122.820 -0.019 0.000 1.929 80 A HA -0.159 4.165 4.320 0.006 0.000 0.216 80 A C 1.657 179.241 177.584 0.000 0.000 1.176 80 A CA 1.400 53.424 52.037 -0.021 0.000 0.628 80 A CB -0.485 18.495 19.000 -0.034 0.000 0.816 80 A HN 0.674 nan 8.150 nan 0.000 0.444 81 E N 0.201 120.412 120.200 0.020 0.000 2.520 81 E HA -0.140 4.214 4.350 0.006 0.000 0.201 81 E C -0.477 176.182 176.600 0.097 0.000 1.122 81 E CA 0.981 57.407 56.400 0.044 0.000 0.896 81 E CB -0.375 29.356 29.700 0.051 0.000 0.891 81 E HN 0.470 nan 8.360 nan 0.000 0.533 82 D N 0.766 121.235 120.400 0.114 0.000 2.340 82 D HA 0.195 4.839 4.640 0.006 0.000 0.217 82 D C 0.227 176.672 176.300 0.241 0.000 1.081 82 D CA -0.074 54.067 54.000 0.234 0.000 0.842 82 D CB 0.201 41.109 40.800 0.180 0.000 0.934 82 D HN 0.178 nan 8.370 nan 0.000 0.511 83 L N 0.275 121.564 121.223 0.110 0.000 2.452 83 L HA 0.466 4.810 4.340 0.006 0.000 0.267 83 L C 1.115 177.991 176.870 0.009 0.000 1.188 83 L CA 0.419 55.300 54.840 0.067 0.000 0.821 83 L CB 0.764 42.819 42.059 -0.007 0.000 1.102 83 L HN 0.215 nan 8.230 nan 0.000 0.470 84 G N 1.498 110.284 108.800 -0.023 0.000 2.359 84 G HA2 0.135 4.099 3.960 0.006 0.000 0.303 84 G HA3 0.135 4.099 3.960 0.006 0.000 0.303 84 G C -1.853 172.932 174.900 -0.192 0.000 1.293 84 G CA -0.893 44.127 45.100 -0.133 0.000 0.964 84 G HN 0.420 nan 8.290 nan 0.000 0.531 85 V N 0.493 120.253 119.914 -0.256 0.000 2.435 85 V HA 0.595 4.719 4.120 0.006 0.000 0.290 85 V C -0.691 175.085 176.094 -0.530 0.000 1.030 85 V CA -0.635 61.474 62.300 -0.317 0.000 0.881 85 V CB 1.253 32.878 31.823 -0.330 0.000 0.983 85 V HN 0.594 nan 8.190 nan 0.000 0.445 86 Y N 3.887 124.066 120.300 -0.202 0.000 2.320 86 Y HA 0.614 5.171 4.550 0.012 0.000 0.334 86 Y C -0.411 175.445 175.900 -0.072 0.000 1.055 86 Y CA -0.216 57.901 58.100 0.028 0.000 1.143 86 Y CB 1.256 39.825 38.460 0.182 0.000 1.193 86 Y HN 0.526 nan 8.280 nan 0.000 0.477 87 Y N 1.502 122.081 120.300 0.465 0.000 2.462 87 Y HA 0.543 5.093 4.550 0.000 0.000 0.346 87 Y C -0.207 175.753 175.900 0.100 0.000 0.976 87 Y CA -1.538 56.732 58.100 0.284 0.000 1.044 87 Y CB 1.485 40.046 38.460 0.169 0.000 1.230 87 Y HN 0.707 nan 8.280 nan 0.000 0.455 88 c N 1.644 120.176 118.600 -0.114 0.000 2.435 88 c HA 0.858 5.432 4.570 0.006 0.000 0.333 88 c C -0.958 173.091 174.090 -0.069 0.000 1.202 88 c CA -1.061 54.848 56.329 -0.700 0.000 1.830 88 c CB 0.488 42.271 42.510 -1.212 0.000 2.326 88 c HN 0.724 nan 8.230 nan 0.000 0.507 89 F N 3.134 122.900 119.950 -0.307 0.000 2.578 89 F HA 0.680 5.213 4.527 0.010 0.000 0.311 89 F C -0.941 174.648 175.800 -0.352 0.000 1.094 89 F CA -0.846 56.948 58.000 -0.344 0.000 0.923 89 F CB 2.209 41.055 39.000 -0.256 0.000 1.230 89 F HN 0.833 nan 8.300 nan 0.000 0.450 90 Q N 3.179 122.447 119.800 -0.886 0.000 2.339 90 Q HA 0.596 4.940 4.340 0.006 0.000 0.268 90 Q C -0.636 174.742 176.000 -1.037 0.000 1.027 90 Q CA -0.664 54.649 55.803 -0.815 0.000 0.759 90 Q CB 1.299 29.804 28.738 -0.387 0.000 1.244 90 Q HN 0.875 nan 8.270 nan 0.000 0.464 91 G N 1.716 109.878 108.800 -1.062 0.000 4.125 91 G HA2 0.249 4.213 3.960 0.006 0.000 0.301 91 G HA3 0.249 4.213 3.960 0.006 0.000 0.301 91 G C 0.043 174.591 174.900 -0.588 0.000 1.273 91 G CA -0.060 44.395 45.100 -1.076 0.000 1.095 91 G HN 0.633 nan 8.290 nan 0.000 0.582 92 T N -0.394 114.013 114.554 -0.245 0.000 3.114 92 T HA 0.168 4.522 4.350 0.006 0.000 0.240 92 T C 0.372 175.015 174.700 -0.095 0.000 0.983 92 T CA 0.354 62.332 62.100 -0.204 0.000 1.151 92 T CB 0.157 68.823 68.868 -0.336 0.000 0.974 92 T HN 0.278 nan 8.240 nan 0.000 0.442 93 H N 0.646 119.791 119.070 0.125 0.000 2.479 93 H HA 0.749 5.309 4.556 0.006 0.000 0.335 93 H C -0.267 175.015 175.328 -0.076 0.000 1.142 93 H CA -1.025 55.053 56.048 0.050 0.000 1.234 93 H CB 1.112 30.879 29.762 0.008 0.000 1.503 93 H HN 0.318 nan 8.280 nan 0.000 0.510 94 A N 3.574 126.320 122.820 -0.123 0.000 2.312 94 A HA 0.581 4.905 4.320 0.006 0.000 0.326 94 A C -2.172 175.253 177.584 -0.265 0.000 1.172 94 A CA -1.469 50.248 52.037 -0.535 0.000 0.821 94 A CB 0.144 18.803 19.000 -0.569 0.000 1.166 94 A HN 0.472 nan 8.150 nan 0.000 0.493 95 P HA 0.341 nan 4.420 nan 0.000 0.275 95 P C -1.222 175.885 177.300 -0.321 0.000 1.228 95 P CA -0.136 62.733 63.100 -0.384 0.000 0.786 95 P CB 0.120 31.721 31.700 -0.165 0.000 0.927 96 Y N 0.370 120.685 120.300 0.025 0.000 2.605 96 Y HA 0.196 4.749 4.550 0.005 0.000 0.336 96 Y C 1.260 177.215 175.900 0.092 0.000 1.111 96 Y CA -0.143 57.972 58.100 0.025 0.000 1.422 96 Y CB -0.940 37.586 38.460 0.111 0.000 1.193 96 Y HN 0.225 nan 8.280 nan 0.000 0.526 97 T N 1.628 116.268 114.554 0.143 0.000 2.928 97 T HA 0.665 5.018 4.350 0.006 0.000 0.284 97 T C -0.661 174.101 174.700 0.102 0.000 1.008 97 T CA -0.812 61.363 62.100 0.125 0.000 1.057 97 T CB 1.080 70.004 68.868 0.093 0.000 1.018 97 T HN 0.231 nan 8.240 nan 0.000 0.493 98 F N 0.349 120.390 119.950 0.152 0.000 2.480 98 F HA 0.606 5.141 4.527 0.013 0.000 0.329 98 F C 1.122 176.969 175.800 0.078 0.000 1.091 98 F CA -0.702 57.350 58.000 0.087 0.000 0.972 98 F CB 1.592 40.508 39.000 -0.138 0.000 1.150 98 F HN 0.882 nan 8.300 nan 0.000 0.467 99 G N 0.758 109.739 108.800 0.303 0.000 2.503 99 G HA2 0.367 4.330 3.960 0.006 0.000 0.257 99 G HA3 0.367 4.330 3.960 0.006 0.000 0.257 99 G C 1.006 176.087 174.900 0.303 0.000 1.214 99 G CA -0.163 45.074 45.100 0.228 0.000 0.839 99 G HN 0.944 nan 8.290 nan 0.000 0.559 100 G N 0.171 109.105 108.800 0.223 0.000 2.547 100 G HA2 0.332 4.296 3.960 0.006 0.000 0.221 100 G HA3 0.332 4.296 3.960 0.006 0.000 0.221 100 G C 1.057 176.106 174.900 0.249 0.000 1.140 100 G CA 1.256 46.484 45.100 0.213 0.000 0.760 100 G HN 2.111 nan 8.290 nan 0.000 0.583 101 G N -3.481 105.409 108.800 0.148 0.000 2.406 101 G HA2 0.408 4.372 3.960 0.006 0.000 0.680 101 G HA3 0.408 4.372 3.960 0.006 0.000 0.680 101 G C -0.844 174.034 174.900 -0.036 0.000 1.338 101 G CA -0.211 44.787 45.100 -0.170 0.000 0.941 101 G HN 0.776 nan 8.290 nan 0.000 0.633 102 T N 0.497 115.017 114.554 -0.057 0.000 3.032 102 T HA 0.543 4.897 4.350 0.006 0.000 0.312 102 T C -0.421 174.339 174.700 0.100 0.000 1.078 102 T CA -0.690 61.459 62.100 0.081 0.000 1.028 102 T CB 1.962 70.936 68.868 0.177 0.000 1.091 102 T HN 0.631 nan 8.240 nan 0.000 0.457 103 K N 2.674 123.126 120.400 0.087 0.000 2.234 103 K HA 0.467 4.791 4.320 0.006 0.000 0.277 103 K C -0.628 176.048 176.600 0.128 0.000 1.038 103 K CA -0.556 55.787 56.287 0.093 0.000 0.888 103 K CB 0.566 33.102 32.500 0.061 0.000 1.091 103 K HN 0.394 nan 8.250 nan 0.000 0.467 104 L N 4.873 126.202 121.223 0.177 0.000 2.360 104 L HA 0.238 4.582 4.340 0.006 0.000 0.265 104 L C -0.591 176.345 176.870 0.111 0.000 1.066 104 L CA -0.372 54.567 54.840 0.165 0.000 0.929 104 L CB 0.625 42.869 42.059 0.308 0.000 1.306 104 L HN 0.708 nan 8.230 nan 0.000 0.434 105 E N 2.693 122.948 120.200 0.092 0.000 2.314 105 E HA 0.445 4.798 4.350 0.006 0.000 0.262 105 E C -0.452 176.174 176.600 0.044 0.000 1.093 105 E CA -0.468 55.980 56.400 0.080 0.000 0.908 105 E CB 1.720 31.516 29.700 0.160 0.000 1.091 105 E HN 0.213 nan 8.360 nan 0.000 0.425 106 I N 1.808 122.365 120.570 -0.021 0.000 2.382 106 I HA 0.214 4.387 4.170 0.006 0.000 0.285 106 I C 0.053 176.091 176.117 -0.133 0.000 1.007 106 I CA -0.702 60.562 61.300 -0.060 0.000 1.142 106 I CB 0.891 38.840 38.000 -0.085 0.000 1.289 106 I HN 0.375 nan 8.210 nan 0.000 0.453 107 K N 6.228 126.616 120.400 -0.019 0.000 2.355 107 K HA 0.403 4.727 4.320 0.006 0.000 0.270 107 K C 0.123 176.730 176.600 0.011 0.000 1.003 107 K CA -0.023 56.302 56.287 0.063 0.000 0.957 107 K CB 1.256 33.839 32.500 0.139 0.000 0.939 107 K HN 0.568 nan 8.250 nan 0.000 0.482 108 R N -0.167 120.406 120.500 0.123 0.000 3.452 108 R HA 0.369 4.712 4.340 0.006 0.000 0.260 108 R C -1.479 174.961 176.300 0.232 0.000 1.023 108 R CA -0.940 55.221 56.100 0.103 0.000 0.877 108 R CB 0.629 30.918 30.300 -0.018 0.000 1.574 108 R HN 0.615 nan 8.270 nan 0.000 0.409 109 A N 1.381 124.308 122.820 0.178 0.000 2.366 109 A HA 0.320 4.644 4.320 0.006 0.000 0.272 109 A C -0.811 176.919 177.584 0.243 0.000 1.135 109 A CA -0.231 51.907 52.037 0.168 0.000 0.804 109 A CB 0.065 19.126 19.000 0.102 0.000 1.064 109 A HN 0.463 nan 8.150 nan 0.000 0.499 110 D N 0.846 121.346 120.400 0.167 0.000 2.515 110 D HA 0.352 4.996 4.640 0.006 0.000 0.232 110 D C 0.253 176.634 176.300 0.135 0.000 1.157 110 D CA 1.834 55.894 54.000 0.101 0.000 0.871 110 D CB 0.524 41.298 40.800 -0.044 0.000 1.200 110 D HN 0.781 nan 8.370 nan 0.000 0.466 111 A N 0.974 123.906 122.820 0.187 0.000 2.427 111 A HA 0.703 5.026 4.320 0.006 0.000 0.298 111 A C -0.653 177.079 177.584 0.246 0.000 1.036 111 A CA -0.648 51.514 52.037 0.209 0.000 0.701 111 A CB 1.537 20.698 19.000 0.269 0.000 1.250 111 A HN 0.558 nan 8.150 nan 0.000 0.412 112 A N 3.921 126.839 122.820 0.165 0.000 2.366 112 A HA 0.724 5.048 4.320 0.006 0.000 0.272 112 A C -2.313 175.413 177.584 0.236 0.000 1.135 112 A CA -1.463 50.684 52.037 0.183 0.000 0.804 112 A CB -0.271 18.781 19.000 0.087 0.000 1.064 112 A HN 0.588 nan 8.150 nan 0.000 0.499 113 P HA 0.098 nan 4.420 nan 0.000 0.271 113 P C -0.326 177.062 177.300 0.145 0.000 1.220 113 P CA 0.221 63.459 63.100 0.229 0.000 0.768 113 P CB 0.410 32.127 31.700 0.028 0.000 0.848 114 T N 3.199 117.853 114.554 0.166 0.000 2.775 114 T HA 0.177 4.531 4.350 0.006 0.000 0.287 114 T C 0.479 175.242 174.700 0.106 0.000 0.909 114 T CA -0.112 62.056 62.100 0.114 0.000 1.081 114 T CB -0.224 68.715 68.868 0.118 0.000 0.891 114 T HN 0.100 nan 8.240 nan 0.000 0.544 115 V N 3.874 123.815 119.914 0.047 0.000 2.498 115 V HA 0.452 4.576 4.120 0.006 0.000 0.279 115 V C 0.474 176.551 176.094 -0.028 0.000 1.048 115 V CA -0.277 62.028 62.300 0.008 0.000 0.967 115 V CB 1.593 33.381 31.823 -0.058 0.000 0.988 115 V HN 0.809 nan 8.190 nan 0.000 0.473 116 S N 4.662 120.341 115.700 -0.035 0.000 2.521 116 S HA 0.745 5.218 4.470 0.006 0.000 0.295 116 S C -0.935 173.428 174.600 -0.395 0.000 1.098 116 S CA -0.517 57.547 58.200 -0.226 0.000 0.999 116 S CB 1.363 64.458 63.200 -0.176 0.000 1.034 116 S HN 0.633 nan 8.310 nan 0.000 0.483 117 I N 3.809 124.056 120.570 -0.540 0.000 2.530 117 I HA 0.688 4.862 4.170 0.006 0.000 0.297 117 I C -1.882 173.872 176.117 -0.606 0.000 1.011 117 I CA -0.871 60.233 61.300 -0.328 0.000 1.107 117 I CB 1.026 39.035 38.000 0.016 0.000 1.285 117 I HN 0.619 nan 8.210 nan 0.000 0.436 118 F N 7.735 127.635 119.950 -0.084 0.000 2.536 118 F HA 0.552 5.086 4.527 0.011 0.000 0.322 118 F C -2.280 173.307 175.800 -0.355 0.000 1.144 118 F CA -1.845 56.023 58.000 -0.221 0.000 0.924 118 F CB 1.486 40.361 39.000 -0.208 0.000 1.181 118 F HN 0.257 nan 8.300 nan 0.000 0.438 119 P HA 0.290 nan 4.420 nan 0.000 0.279 119 P C -2.768 174.363 177.300 -0.282 0.000 1.282 119 P CA -1.943 60.750 63.100 -0.678 0.000 0.788 119 P CB 0.286 31.448 31.700 -0.897 0.000 1.139 120 P HA 0.056 nan 4.420 nan 0.000 0.267 120 P C 0.098 177.284 177.300 -0.190 0.000 1.209 120 P CA 0.374 63.301 63.100 -0.289 0.000 0.763 120 P CB -0.039 31.351 31.700 -0.518 0.000 0.816 121 S N 1.596 117.209 115.700 -0.146 0.000 2.576 121 S HA 0.010 4.484 4.470 0.006 0.000 0.272 121 S C 1.535 176.083 174.600 -0.088 0.000 1.352 121 S CA -0.019 58.123 58.200 -0.097 0.000 1.021 121 S CB 0.081 63.230 63.200 -0.085 0.000 0.887 121 S HN 0.544 nan 8.310 nan 0.000 0.542 122 S N 1.451 117.117 115.700 -0.057 0.000 2.359 122 S HA -0.237 4.237 4.470 0.006 0.000 0.224 122 S C 1.677 176.251 174.600 -0.044 0.000 1.035 122 S CA 1.279 59.454 58.200 -0.041 0.000 1.018 122 S CB -0.871 62.315 63.200 -0.023 0.000 0.876 122 S HN 0.874 nan 8.310 nan 0.000 0.448 123 E N 1.676 121.849 120.200 -0.045 0.000 2.110 123 E HA -0.272 4.082 4.350 0.006 0.000 0.193 123 E C 2.212 178.780 176.600 -0.054 0.000 0.988 123 E CA 1.286 57.661 56.400 -0.042 0.000 0.804 123 E CB -0.555 29.122 29.700 -0.038 0.000 0.745 123 E HN 0.764 nan 8.360 nan 0.000 0.458 124 Q N 0.192 119.947 119.800 -0.075 0.000 2.124 124 Q HA -0.134 4.209 4.340 0.006 0.000 0.202 124 Q C 2.110 178.054 176.000 -0.093 0.000 0.977 124 Q CA 0.760 56.508 55.803 -0.091 0.000 0.850 124 Q CB 0.155 28.818 28.738 -0.125 0.000 0.901 124 Q HN 0.177 nan 8.270 nan 0.000 0.429 125 L N 0.237 121.404 121.223 -0.093 0.000 2.005 125 L HA -0.133 4.211 4.340 0.006 0.000 0.207 125 L C 2.746 179.595 176.870 -0.035 0.000 1.072 125 L CA 2.296 57.094 54.840 -0.070 0.000 0.744 125 L CB -2.090 39.941 42.059 -0.045 0.000 0.895 125 L HN 0.434 nan 8.230 nan 0.000 0.433 126 T N -3.760 110.777 114.554 -0.028 0.000 2.737 126 T HA -0.184 4.169 4.350 0.006 0.000 0.269 126 T C 2.074 176.762 174.700 -0.019 0.000 1.040 126 T CA 1.809 63.899 62.100 -0.017 0.000 1.142 126 T CB -0.555 68.303 68.868 -0.016 0.000 0.861 126 T HN 0.125 nan 8.240 nan 0.000 0.456 127 S N 0.227 115.909 115.700 -0.029 0.000 2.436 127 S HA 0.363 4.836 4.470 0.006 0.000 0.228 127 S C 1.747 176.331 174.600 -0.027 0.000 1.014 127 S CA 0.860 59.044 58.200 -0.028 0.000 0.950 127 S CB -0.343 62.837 63.200 -0.034 0.000 0.784 127 S HN 1.058 nan 8.310 nan 0.000 0.504 128 G N -0.193 108.587 108.800 -0.033 0.000 2.205 128 G HA2 -0.016 3.947 3.960 0.006 0.000 0.180 128 G HA3 -0.016 3.947 3.960 0.006 0.000 0.180 128 G C 0.116 174.993 174.900 -0.039 0.000 1.004 128 G CA -0.304 44.779 45.100 -0.027 0.000 0.670 128 G HN 0.806 nan 8.290 nan 0.000 0.496 129 G N -0.787 107.974 108.800 -0.065 0.000 2.600 129 G HA2 0.918 4.882 3.960 0.006 0.000 0.303 129 G HA3 0.918 4.882 3.960 0.006 0.000 0.303 129 G C -0.615 174.195 174.900 -0.150 0.000 1.253 129 G CA -0.032 45.018 45.100 -0.083 0.000 0.974 129 G HN 1.565 nan 8.290 nan 0.000 0.483 130 A N 0.013 122.723 122.820 -0.184 0.000 2.375 130 A HA 0.750 5.073 4.320 0.006 0.000 0.295 130 A C -0.486 176.941 177.584 -0.262 0.000 1.066 130 A CA -0.507 51.331 52.037 -0.331 0.000 0.722 130 A CB 1.575 20.247 19.000 -0.547 0.000 1.206 130 A HN 0.788 nan 8.150 nan 0.000 0.435 131 S N 1.404 116.944 115.700 -0.265 0.000 2.640 131 S HA 0.494 4.967 4.470 0.006 0.000 0.320 131 S C -0.335 174.139 174.600 -0.209 0.000 1.097 131 S CA -0.489 57.583 58.200 -0.213 0.000 1.092 131 S CB 1.177 64.278 63.200 -0.164 0.000 0.988 131 S HN 0.782 nan 8.310 nan 0.000 0.470 132 V N 3.313 123.094 119.914 -0.221 0.000 2.406 132 V HA 0.527 4.651 4.120 0.006 0.000 0.272 132 V C 0.120 176.166 176.094 -0.080 0.000 1.043 132 V CA -0.711 61.527 62.300 -0.104 0.000 0.915 132 V CB 0.667 32.449 31.823 -0.070 0.000 0.988 132 V HN 0.582 nan 8.190 nan 0.000 0.466 133 V N 3.226 123.205 119.914 0.108 0.000 2.769 133 V HA 0.599 4.723 4.120 0.006 0.000 0.312 133 V C -0.109 176.199 176.094 0.357 0.000 1.058 133 V CA -0.543 61.811 62.300 0.090 0.000 0.952 133 V CB 1.923 33.570 31.823 -0.292 0.000 1.019 133 V HN 1.030 nan 8.190 nan 0.000 0.445 134 c N 4.658 123.382 118.600 0.206 0.000 2.620 134 c HA 0.641 5.214 4.570 0.006 0.000 0.356 134 c C -1.218 172.903 174.090 0.052 0.000 1.082 134 c CA -0.589 55.816 56.329 0.127 0.000 1.293 134 c CB -0.187 42.371 42.510 0.080 0.000 1.836 134 c HN 0.657 nan 8.230 nan 0.000 0.453 135 F N 6.452 126.614 119.950 0.352 0.000 2.350 135 F HA 0.525 5.062 4.527 0.017 0.000 0.365 135 F C 0.119 176.006 175.800 0.144 0.000 1.122 135 F CA -0.946 57.200 58.000 0.243 0.000 1.139 135 F CB 0.899 40.092 39.000 0.320 0.000 1.220 135 F HN 0.329 nan 8.300 nan 0.000 0.499 136 L N 5.070 126.477 121.223 0.306 0.000 2.288 136 L HA 0.357 4.700 4.340 0.006 0.000 0.283 136 L C 0.054 177.186 176.870 0.436 0.000 1.072 136 L CA -0.103 54.864 54.840 0.211 0.000 0.862 136 L CB -0.260 41.789 42.059 -0.018 0.000 1.245 136 L HN 0.399 nan 8.230 nan 0.000 0.432 137 N N 1.699 120.616 118.700 0.362 0.000 2.477 137 N HA 0.288 5.031 4.740 0.006 0.000 0.284 137 N C -0.123 175.591 175.510 0.340 0.000 1.182 137 N CA -0.841 52.394 53.050 0.309 0.000 0.949 137 N CB 0.771 39.370 38.487 0.186 0.000 1.204 137 N HN 0.405 nan 8.380 nan 0.000 0.526 138 N N -0.347 118.462 118.700 0.182 0.000 2.650 138 N HA -0.223 4.521 4.740 0.006 0.000 0.272 138 N C -1.186 174.517 175.510 0.323 0.000 1.058 138 N CA 0.523 53.669 53.050 0.160 0.000 0.765 138 N CB -1.317 37.252 38.487 0.137 0.000 0.902 138 N HN 0.400 nan 8.380 nan 0.000 0.551 139 F N -1.614 118.497 119.950 0.268 0.000 2.631 139 F HA 0.893 5.426 4.527 0.010 0.000 0.350 139 F C -0.317 175.782 175.800 0.499 0.000 1.080 139 F CA -1.353 56.849 58.000 0.338 0.000 1.026 139 F CB 1.162 40.311 39.000 0.248 0.000 1.347 139 F HN 0.005 nan 8.300 nan 0.000 0.501 140 Y N 0.654 121.355 120.300 0.668 0.000 2.458 140 Y HA 0.301 4.853 4.550 0.004 0.000 0.330 140 Y C -3.047 173.079 175.900 0.376 0.000 1.292 140 Y CA -2.351 56.026 58.100 0.461 0.000 1.262 140 Y CB 1.334 39.977 38.460 0.305 0.000 1.324 140 Y HN 0.530 nan 8.280 nan 0.000 0.468 141 P HA 0.118 nan 4.420 nan 0.000 0.275 141 P C 0.075 177.325 177.300 -0.085 0.000 1.270 141 P CA -0.030 62.508 63.100 -0.937 0.000 0.791 141 P CB 1.408 32.711 31.700 -0.662 0.000 1.089 142 K N -0.420 119.844 120.400 -0.227 0.000 2.001 142 K HA -0.100 4.224 4.320 0.006 0.000 0.208 142 K C -0.047 176.529 176.600 -0.040 0.000 1.048 142 K CA 1.231 57.347 56.287 -0.285 0.000 0.932 142 K CB -0.637 31.551 32.500 -0.520 0.000 0.715 142 K HN 0.437 nan 8.250 nan 0.000 0.437 143 D N 1.102 121.468 120.400 -0.057 0.000 2.426 143 D HA 0.032 4.676 4.640 0.006 0.000 0.261 143 D C -0.364 175.956 176.300 0.033 0.000 1.245 143 D CA 0.800 54.795 54.000 -0.009 0.000 0.917 143 D CB 0.249 41.039 40.800 -0.016 0.000 1.123 143 D HN 0.258 nan 8.370 nan 0.000 0.508 144 I N 1.714 122.279 120.570 -0.008 0.000 2.675 144 I HA 0.132 4.306 4.170 0.006 0.000 0.284 144 I C -1.371 174.698 176.117 -0.079 0.000 1.285 144 I CA -0.660 60.525 61.300 -0.193 0.000 1.079 144 I CB 0.931 38.405 38.000 -0.877 0.000 1.318 144 I HN 0.123 nan 8.210 nan 0.000 0.439 145 N N 5.836 124.514 118.700 -0.037 0.000 2.530 145 N HA 0.459 5.203 4.740 0.006 0.000 0.277 145 N C -1.578 173.897 175.510 -0.059 0.000 1.168 145 N CA -0.047 53.005 53.050 0.003 0.000 0.979 145 N CB 1.967 40.465 38.487 0.019 0.000 1.141 145 N HN 0.440 nan 8.380 nan 0.000 0.459 146 V N 2.902 122.797 119.914 -0.032 0.000 2.569 146 V HA 0.286 4.409 4.120 0.006 0.000 0.301 146 V C -0.357 175.720 176.094 -0.029 0.000 1.044 146 V CA -0.816 61.427 62.300 -0.095 0.000 0.874 146 V CB 1.788 33.528 31.823 -0.139 0.000 1.002 146 V HN 0.666 nan 8.190 nan 0.000 0.424 147 K N 3.962 124.314 120.400 -0.081 0.000 2.221 147 K HA 0.518 4.842 4.320 0.006 0.000 0.258 147 K C -1.713 174.867 176.600 -0.033 0.000 0.944 147 K CA -0.553 55.737 56.287 0.004 0.000 0.823 147 K CB 1.494 33.986 32.500 -0.012 0.000 1.113 147 K HN 0.571 nan 8.250 nan 0.000 0.431 148 W N 3.645 124.937 121.300 -0.014 0.000 2.478 148 W HA 0.399 5.059 4.660 0.000 0.000 0.318 148 W C -0.441 176.052 176.519 -0.043 0.000 1.062 148 W CA -0.511 56.827 57.345 -0.011 0.000 1.210 148 W CB 1.622 31.092 29.460 0.017 0.000 1.325 148 W HN 0.286 nan 8.180 nan 0.000 0.496 149 K N 4.895 125.399 120.400 0.172 0.000 2.426 149 K HA 0.456 4.780 4.320 0.006 0.000 0.254 149 K C -1.028 175.520 176.600 -0.087 0.000 0.936 149 K CA -0.981 55.315 56.287 0.015 0.000 0.801 149 K CB 2.095 34.568 32.500 -0.044 0.000 1.139 149 K HN 0.193 nan 8.250 nan 0.000 0.424 150 I N 3.059 123.506 120.570 -0.205 0.000 2.328 150 I HA 0.134 4.308 4.170 0.006 0.000 0.287 150 I C -0.178 175.674 176.117 -0.443 0.000 1.012 150 I CA -0.260 60.748 61.300 -0.486 0.000 1.195 150 I CB 0.521 38.164 38.000 -0.595 0.000 1.350 150 I HN 0.721 nan 8.210 nan 0.000 0.464 151 D N 5.558 125.701 120.400 -0.427 0.000 2.800 151 D HA -0.180 4.464 4.640 0.006 0.000 0.232 151 D C 1.304 177.501 176.300 -0.172 0.000 1.137 151 D CA 1.541 55.383 54.000 -0.262 0.000 0.718 151 D CB -0.941 39.743 40.800 -0.194 0.000 1.084 151 D HN 1.115 nan 8.370 nan 0.000 0.432 152 G N -1.183 107.519 108.800 -0.163 0.000 2.358 152 G HA2 -0.309 3.655 3.960 0.006 0.000 0.224 152 G HA3 -0.309 3.655 3.960 0.006 0.000 0.224 152 G C 0.364 175.208 174.900 -0.092 0.000 1.073 152 G CA 0.603 45.638 45.100 -0.108 0.000 0.635 152 G HN 1.204 nan 8.290 nan 0.000 0.509 153 S N 1.607 117.244 115.700 -0.106 0.000 2.510 153 S HA 0.537 5.011 4.470 0.006 0.000 0.279 153 S C 0.117 174.677 174.600 -0.067 0.000 1.284 153 S CA -0.061 58.092 58.200 -0.079 0.000 1.059 153 S CB 1.488 64.638 63.200 -0.083 0.000 0.901 153 S HN 0.602 nan 8.310 nan 0.000 0.491 154 E N 2.040 122.220 120.200 -0.033 0.000 2.442 154 E HA 0.177 4.531 4.350 0.006 0.000 0.262 154 E C 0.166 176.772 176.600 0.009 0.000 1.004 154 E CA 0.121 56.520 56.400 -0.002 0.000 0.928 154 E CB 0.506 30.209 29.700 0.005 0.000 0.937 154 E HN 0.515 nan 8.360 nan 0.000 0.446 155 R N 1.433 121.965 120.500 0.053 0.000 2.725 155 R HA 0.179 4.522 4.340 0.006 0.000 0.277 155 R C -0.176 176.177 176.300 0.088 0.000 0.987 155 R CA -0.237 55.894 56.100 0.052 0.000 0.901 155 R CB 1.292 31.610 30.300 0.031 0.000 1.207 155 R HN 0.643 nan 8.270 nan 0.000 0.463 156 Q N 0.641 120.472 119.800 0.053 0.000 2.546 156 Q HA 0.144 4.487 4.340 0.006 0.000 0.226 156 Q C -0.471 175.546 176.000 0.028 0.000 0.769 156 Q CA 0.015 55.853 55.803 0.058 0.000 0.954 156 Q CB 0.862 29.634 28.738 0.056 0.000 1.319 156 Q HN 0.589 nan 8.270 nan 0.000 0.534 157 N N 0.377 119.087 118.700 0.016 0.000 2.431 157 N HA 0.275 5.018 4.740 0.006 0.000 0.265 157 N C 0.322 175.823 175.510 -0.016 0.000 1.184 157 N CA 0.835 53.889 53.050 0.007 0.000 0.943 157 N CB 0.879 39.373 38.487 0.012 0.000 1.080 157 N HN 0.447 nan 8.380 nan 0.000 0.477 158 G N 0.654 109.438 108.800 -0.025 0.000 2.205 158 G HA2 -0.215 3.749 3.960 0.006 0.000 0.180 158 G HA3 -0.215 3.749 3.960 0.006 0.000 0.180 158 G C -0.253 174.591 174.900 -0.092 0.000 1.004 158 G CA -0.535 44.533 45.100 -0.053 0.000 0.670 158 G HN 0.433 nan 8.290 nan 0.000 0.496 159 V N 1.564 121.434 119.914 -0.074 0.000 2.407 159 V HA 0.766 4.890 4.120 0.006 0.000 0.278 159 V C -0.050 176.040 176.094 -0.007 0.000 1.037 159 V CA -0.586 61.663 62.300 -0.084 0.000 0.900 159 V CB 1.390 33.190 31.823 -0.039 0.000 0.983 159 V HN 0.261 nan 8.190 nan 0.000 0.459 160 L N 5.161 126.380 121.223 -0.007 0.000 2.372 160 L HA 0.517 4.860 4.340 0.006 0.000 0.274 160 L C -0.269 176.627 176.870 0.042 0.000 0.988 160 L CA -0.189 54.671 54.840 0.033 0.000 0.833 160 L CB 1.398 43.469 42.059 0.022 0.000 1.236 160 L HN 0.574 nan 8.230 nan 0.000 0.410 161 N N 0.997 119.729 118.700 0.053 0.000 2.443 161 N HA 0.723 5.466 4.740 0.006 0.000 0.295 161 N C -0.830 174.666 175.510 -0.025 0.000 1.076 161 N CA -0.561 52.454 53.050 -0.058 0.000 0.919 161 N CB 1.893 40.261 38.487 -0.199 0.000 1.176 161 N HN 0.480 nan 8.380 nan 0.000 0.487 162 S N 0.807 116.440 115.700 -0.112 0.000 2.557 162 S HA 0.453 4.926 4.470 0.006 0.000 0.291 162 S C -1.644 172.962 174.600 0.009 0.000 1.116 162 S CA -0.684 57.556 58.200 0.066 0.000 0.992 162 S CB 0.606 63.858 63.200 0.087 0.000 1.028 162 S HN 0.447 nan 8.310 nan 0.000 0.484 163 W N 2.717 124.100 121.300 0.139 0.000 2.478 163 W HA 0.335 4.985 4.660 -0.017 0.000 0.318 163 W C 0.371 176.950 176.519 0.099 0.000 1.062 163 W CA -0.613 56.827 57.345 0.158 0.000 1.210 163 W CB 1.926 31.500 29.460 0.190 0.000 1.325 163 W HN 0.460 nan 8.180 nan 0.000 0.496 164 T N 3.056 117.765 114.554 0.259 0.000 2.899 164 T HA 0.085 4.439 4.350 0.006 0.000 0.284 164 T C 0.184 174.938 174.700 0.090 0.000 1.004 164 T CA -0.296 61.868 62.100 0.106 0.000 1.043 164 T CB 0.686 69.560 68.868 0.010 0.000 1.013 164 T HN 0.212 nan 8.240 nan 0.000 0.518 165 D N 1.573 121.973 120.400 0.001 0.000 2.360 165 D HA 0.054 4.697 4.640 0.006 0.000 0.242 165 D C 0.382 176.517 176.300 -0.275 0.000 1.184 165 D CA -0.083 53.873 54.000 -0.072 0.000 0.930 165 D CB 0.595 41.362 40.800 -0.055 0.000 1.161 165 D HN 0.477 nan 8.370 nan 0.000 0.447 166 Q N 1.378 120.887 119.800 -0.487 0.000 2.247 166 Q HA -0.071 4.273 4.340 0.006 0.000 0.288 166 Q C -0.280 175.492 176.000 -0.380 0.000 1.079 166 Q CA -0.047 55.297 55.803 -0.764 0.000 0.932 166 Q CB 0.513 28.848 28.738 -0.671 0.000 1.133 166 Q HN 0.247 nan 8.270 nan 0.000 0.377 167 D N 1.997 122.198 120.400 -0.332 0.000 2.443 167 D HA -0.016 4.628 4.640 0.006 0.000 0.239 167 D C -0.131 176.075 176.300 -0.157 0.000 1.136 167 D CA 0.318 54.204 54.000 -0.190 0.000 0.879 167 D CB 1.168 41.880 40.800 -0.147 0.000 1.195 167 D HN 0.598 nan 8.370 nan 0.000 0.443 168 S N 2.647 118.284 115.700 -0.104 0.000 2.524 168 S HA 0.024 4.498 4.470 0.006 0.000 0.216 168 S C 1.515 176.083 174.600 -0.054 0.000 0.987 168 S CA 0.081 58.237 58.200 -0.072 0.000 0.909 168 S CB 0.415 63.587 63.200 -0.046 0.000 0.781 168 S HN 0.469 nan 8.310 nan 0.000 0.521 169 K N 1.357 121.724 120.400 -0.055 0.000 2.202 169 K HA 0.021 4.345 4.320 0.006 0.000 0.201 169 K C 0.878 177.453 176.600 -0.042 0.000 1.051 169 K CA 1.440 57.704 56.287 -0.039 0.000 0.977 169 K CB 0.005 32.486 32.500 -0.031 0.000 0.792 169 K HN 0.429 nan 8.250 nan 0.000 0.469 170 D N -1.715 118.651 120.400 -0.057 0.000 2.498 170 D HA 0.051 4.695 4.640 0.006 0.000 0.223 170 D C -0.066 176.186 176.300 -0.080 0.000 1.125 170 D CA -0.043 53.927 54.000 -0.050 0.000 0.835 170 D CB 0.606 41.390 40.800 -0.026 0.000 1.086 170 D HN -0.129 nan 8.370 nan 0.000 0.510 171 S N -0.976 114.647 115.700 -0.129 0.000 3.696 171 S HA -0.136 4.338 4.470 0.006 0.000 0.302 171 S C 0.413 174.875 174.600 -0.229 0.000 1.182 171 S CA 0.838 58.916 58.200 -0.202 0.000 0.857 171 S CB -2.693 60.389 63.200 -0.197 0.000 0.960 171 S HN 0.834 nan 8.310 nan 0.000 0.559 172 T N -1.755 112.698 114.554 -0.168 0.000 2.804 172 T HA 0.858 5.211 4.350 0.006 0.000 0.272 172 T C -0.539 173.976 174.700 -0.308 0.000 0.986 172 T CA -0.735 61.343 62.100 -0.038 0.000 0.999 172 T CB 1.098 70.006 68.868 0.066 0.000 1.307 172 T HN 0.141 nan 8.240 nan 0.000 0.586 173 Y N -1.039 119.052 120.300 -0.349 0.000 2.634 173 Y HA 0.741 5.294 4.550 0.005 0.000 0.340 173 Y C 0.062 175.478 175.900 -0.806 0.000 1.058 173 Y CA -1.108 56.668 58.100 -0.540 0.000 1.081 173 Y CB 2.492 40.560 38.460 -0.653 0.000 1.295 173 Y HN 0.769 nan 8.280 nan 0.000 0.487 174 S N 1.877 117.403 115.700 -0.291 0.000 2.540 174 S HA 0.720 5.194 4.470 0.006 0.000 0.275 174 S C -1.253 173.414 174.600 0.113 0.000 1.123 174 S CA -0.836 57.339 58.200 -0.041 0.000 0.907 174 S CB 1.817 65.009 63.200 -0.013 0.000 1.081 174 S HN 0.653 nan 8.310 nan 0.000 0.476 175 M N 1.908 121.668 119.600 0.268 0.000 2.619 175 M HA 0.748 5.231 4.480 0.006 0.000 0.297 175 M C -1.419 174.943 176.300 0.104 0.000 1.229 175 M CA -0.368 54.912 55.300 -0.034 0.000 0.860 175 M CB 2.171 34.582 32.600 -0.316 0.000 1.741 175 M HN 0.575 nan 8.290 nan 0.000 0.462 176 S N 1.635 117.354 115.700 0.032 0.000 2.594 176 S HA 0.633 5.106 4.470 0.006 0.000 0.296 176 S C -1.594 173.066 174.600 0.100 0.000 1.124 176 S CA -0.482 57.873 58.200 0.259 0.000 1.011 176 S CB 1.713 65.144 63.200 0.385 0.000 1.016 176 S HN 0.754 nan 8.310 nan 0.000 0.485 177 S N 2.987 118.793 115.700 0.177 0.000 2.502 177 S HA 0.735 5.209 4.470 0.006 0.000 0.304 177 S C -1.064 173.691 174.600 0.257 0.000 1.097 177 S CA -0.334 58.017 58.200 0.251 0.000 1.045 177 S CB 1.293 64.768 63.200 0.458 0.000 1.019 177 S HN 0.742 nan 8.310 nan 0.000 0.481 178 T N 5.019 119.607 114.554 0.055 0.000 2.864 178 T HA 0.327 4.681 4.350 0.006 0.000 0.299 178 T C -0.959 173.542 174.700 -0.332 0.000 1.011 178 T CA -0.391 61.640 62.100 -0.115 0.000 0.975 178 T CB 0.862 69.685 68.868 -0.075 0.000 0.962 178 T HN 0.483 nan 8.240 nan 0.000 0.448 179 L N 4.353 125.157 121.223 -0.699 0.000 2.295 179 L HA 0.444 4.787 4.340 0.006 0.000 0.288 179 L C 0.122 176.765 176.870 -0.378 0.000 1.079 179 L CA 0.445 54.849 54.840 -0.727 0.000 0.830 179 L CB 0.216 41.563 42.059 -1.186 0.000 1.200 179 L HN 0.507 nan 8.230 nan 0.000 0.438 180 T N 6.500 120.913 114.554 -0.235 0.000 2.767 180 T HA 0.734 5.088 4.350 0.006 0.000 0.284 180 T C -0.950 173.689 174.700 -0.101 0.000 0.973 180 T CA -0.247 61.760 62.100 -0.154 0.000 0.996 180 T CB 0.447 69.246 68.868 -0.115 0.000 0.927 180 T HN 0.409 nan 8.240 nan 0.000 0.456 181 L N 1.801 122.979 121.223 -0.075 0.000 2.505 181 L HA 0.533 4.877 4.340 0.006 0.000 0.259 181 L C 0.375 177.244 176.870 -0.001 0.000 0.952 181 L CA -1.281 53.555 54.840 -0.007 0.000 0.840 181 L CB 0.226 42.325 42.059 0.067 0.000 1.358 181 L HN 0.577 nan 8.230 nan 0.000 0.409 182 T N -2.324 112.243 114.554 0.022 0.000 2.902 182 T HA 0.122 4.476 4.350 0.006 0.000 0.301 182 T C 1.065 175.801 174.700 0.061 0.000 1.012 182 T CA -0.013 62.099 62.100 0.020 0.000 1.151 182 T CB 0.703 69.585 68.868 0.024 0.000 0.946 182 T HN 0.904 nan 8.240 nan 0.000 0.542 183 K N 2.382 122.797 120.400 0.024 0.000 2.207 183 K HA -0.307 4.017 4.320 0.006 0.000 0.208 183 K C 1.314 178.007 176.600 0.155 0.000 1.046 183 K CA 2.340 58.673 56.287 0.077 0.000 0.929 183 K CB -0.298 32.216 32.500 0.024 0.000 0.720 183 K HN 0.758 nan 8.250 nan 0.000 0.463 184 D N 0.627 121.083 120.400 0.093 0.000 2.103 184 D HA -0.225 4.419 4.640 0.006 0.000 0.190 184 D C 1.791 178.152 176.300 0.101 0.000 0.997 184 D CA 1.971 56.017 54.000 0.078 0.000 0.833 184 D CB -0.240 40.589 40.800 0.048 0.000 0.961 184 D HN 0.667 nan 8.370 nan 0.000 0.447 185 E N -0.099 120.178 120.200 0.127 0.000 2.427 185 E HA -0.156 4.198 4.350 0.006 0.000 0.196 185 E C 1.936 178.703 176.600 0.277 0.000 1.028 185 E CA 0.244 56.738 56.400 0.158 0.000 0.864 185 E CB -0.321 29.470 29.700 0.151 0.000 0.813 185 E HN 0.427 nan 8.360 nan 0.000 0.514 186 Y N 2.239 122.624 120.300 0.142 0.000 2.153 186 Y HA -0.030 4.525 4.550 0.008 0.000 0.289 186 Y C 2.135 178.151 175.900 0.193 0.000 1.119 186 Y CA 1.553 59.775 58.100 0.202 0.000 1.116 186 Y CB 0.041 38.549 38.460 0.081 0.000 1.004 186 Y HN -0.125 nan 8.280 nan 0.000 0.501 187 E N 1.012 121.306 120.200 0.156 0.000 2.273 187 E HA -0.256 4.098 4.350 0.006 0.000 0.198 187 E C 1.600 178.148 176.600 -0.088 0.000 1.002 187 E CA 1.503 57.893 56.400 -0.018 0.000 0.828 187 E CB -0.434 29.317 29.700 0.086 0.000 0.747 187 E HN 0.634 nan 8.360 nan 0.000 0.491 188 R N 0.586 121.027 120.500 -0.097 0.000 2.535 188 R HA 0.038 4.382 4.340 0.006 0.000 0.233 188 R C 0.103 176.074 176.300 -0.547 0.000 1.202 188 R CA 0.356 56.290 56.100 -0.276 0.000 1.205 188 R CB -0.082 30.030 30.300 -0.313 0.000 1.153 188 R HN 0.020 nan 8.270 nan 0.000 0.512 189 H N -1.386 117.641 119.070 -0.071 0.000 3.014 189 H HA 0.165 4.725 4.556 0.006 0.000 0.337 189 H C -0.666 174.599 175.328 -0.106 0.000 1.320 189 H CA -0.939 55.045 56.048 -0.106 0.000 1.128 189 H CB 1.571 31.248 29.762 -0.141 0.000 1.862 189 H HN 0.090 nan 8.280 nan 0.000 0.536 190 N N -0.086 118.615 118.700 0.003 0.000 2.638 190 N HA -0.030 4.714 4.740 0.006 0.000 0.220 190 N C 0.027 175.480 175.510 -0.095 0.000 1.031 190 N CA 0.366 53.398 53.050 -0.029 0.000 1.062 190 N CB 0.587 39.051 38.487 -0.038 0.000 1.406 190 N HN 0.469 nan 8.380 nan 0.000 0.495 191 S N -0.348 115.185 115.700 -0.278 0.000 2.525 191 S HA 0.436 4.910 4.470 0.006 0.000 0.290 191 S C -1.315 172.854 174.600 -0.719 0.000 1.152 191 S CA -0.625 57.364 58.200 -0.352 0.000 1.072 191 S CB 1.054 64.118 63.200 -0.227 0.000 1.027 191 S HN 0.238 nan 8.310 nan 0.000 0.500 192 Y N 0.749 120.719 120.300 -0.550 0.000 2.331 192 Y HA 0.456 5.010 4.550 0.006 0.000 0.334 192 Y C 0.185 175.948 175.900 -0.228 0.000 0.960 192 Y CA -0.675 57.186 58.100 -0.398 0.000 1.130 192 Y CB 2.263 40.316 38.460 -0.679 0.000 1.164 192 Y HN 0.717 nan 8.280 nan 0.000 0.458 193 T N 1.983 116.523 114.554 -0.024 0.000 2.770 193 T HA 0.278 4.632 4.350 0.006 0.000 0.283 193 T C -0.872 173.658 174.700 -0.284 0.000 0.988 193 T CA -0.557 61.477 62.100 -0.110 0.000 0.957 193 T CB 0.784 69.579 68.868 -0.122 0.000 0.930 193 T HN 0.750 nan 8.240 nan 0.000 0.443 194 c N 4.660 122.940 118.600 -0.534 0.000 2.225 194 c HA 0.519 5.093 4.570 0.006 0.000 0.323 194 c C 0.308 174.079 174.090 -0.530 0.000 1.164 194 c CA -0.606 55.107 56.329 -1.026 0.000 1.565 194 c CB -1.311 40.497 42.510 -1.170 0.000 2.124 194 c HN 1.021 nan 8.230 nan 0.000 0.461 195 E N 3.630 123.576 120.200 -0.423 0.000 2.231 195 E HA 0.657 5.011 4.350 0.006 0.000 0.277 195 E C -0.532 175.927 176.600 -0.235 0.000 0.999 195 E CA -0.312 55.938 56.400 -0.251 0.000 0.827 195 E CB 1.422 31.022 29.700 -0.167 0.000 1.101 195 E HN 0.864 nan 8.360 nan 0.000 0.393 196 A N 3.632 126.346 122.820 -0.176 0.000 2.323 196 A HA 0.391 4.715 4.320 0.006 0.000 0.305 196 A C -0.484 177.043 177.584 -0.095 0.000 1.275 196 A CA -0.606 51.334 52.037 -0.162 0.000 0.804 196 A CB 1.331 20.222 19.000 -0.182 0.000 1.152 196 A HN 0.578 nan 8.150 nan 0.000 0.487 197 T N 1.649 116.158 114.554 -0.076 0.000 2.918 197 T HA 0.646 5.000 4.350 0.006 0.000 0.283 197 T C -0.268 174.450 174.700 0.030 0.000 1.001 197 T CA 0.132 62.220 62.100 -0.020 0.000 1.041 197 T CB 0.579 69.435 68.868 -0.020 0.000 1.028 197 T HN 0.828 nan 8.240 nan 0.000 0.511 198 H N -0.572 118.451 119.070 -0.079 0.000 2.876 198 H HA 0.272 4.834 4.556 0.009 0.000 0.284 198 H C -0.649 174.640 175.328 -0.066 0.000 1.445 198 H CA -0.747 55.248 56.048 -0.087 0.000 1.141 198 H CB 1.033 30.726 29.762 -0.115 0.000 1.816 198 H HN 0.468 nan 8.280 nan 0.000 0.511 199 K N 0.613 121.012 120.400 -0.001 0.000 2.514 199 K HA 0.089 4.413 4.320 0.006 0.000 0.207 199 K C 0.999 177.419 176.600 -0.299 0.000 1.035 199 K CA 0.640 56.845 56.287 -0.137 0.000 1.113 199 K CB 0.926 33.388 32.500 -0.064 0.000 0.846 199 K HN 0.542 nan 8.250 nan 0.000 0.491 200 T N -1.845 112.388 114.554 -0.534 0.000 2.818 200 T HA -0.038 4.316 4.350 0.006 0.000 0.246 200 T C 1.121 175.708 174.700 -0.189 0.000 1.036 200 T CA 0.372 62.244 62.100 -0.380 0.000 1.160 200 T CB -0.028 68.567 68.868 -0.455 0.000 0.869 200 T HN 0.067 nan 8.240 nan 0.000 0.419 201 S N 1.088 116.694 115.700 -0.157 0.000 2.519 201 S HA 0.474 4.948 4.470 0.006 0.000 0.309 201 S C -0.460 174.095 174.600 -0.075 0.000 1.100 201 S CA -0.740 57.410 58.200 -0.083 0.000 1.059 201 S CB 1.407 64.576 63.200 -0.052 0.000 1.008 201 S HN 0.285 nan 8.310 nan 0.000 0.478 202 T N 3.178 117.698 114.554 -0.057 0.000 3.842 202 T HA 0.440 4.794 4.350 0.006 0.000 0.267 202 T C -0.100 174.582 174.700 -0.030 0.000 1.173 202 T CA 0.035 62.110 62.100 -0.042 0.000 1.142 202 T CB -0.979 67.868 68.868 -0.036 0.000 1.191 202 T HN 0.785 nan 8.240 nan 0.000 0.895 203 S N 2.856 118.539 115.700 -0.028 0.000 2.586 203 S HA 0.425 4.899 4.470 0.006 0.000 0.296 203 S C -2.845 171.742 174.600 -0.021 0.000 1.120 203 S CA -1.270 56.916 58.200 -0.023 0.000 0.927 203 S CB 0.857 64.044 63.200 -0.022 0.000 1.114 203 S HN 0.192 nan 8.310 nan 0.000 0.453 204 P HA 0.376 nan 4.420 nan 0.000 0.271 204 P C -0.885 176.393 177.300 -0.036 0.000 1.233 204 P CA -0.204 62.876 63.100 -0.035 0.000 0.795 204 P CB 0.254 31.925 31.700 -0.048 0.000 0.936 205 I N -0.564 119.976 120.570 -0.051 0.000 2.500 205 I HA 0.287 4.461 4.170 0.006 0.000 0.286 205 I C -0.943 175.124 176.117 -0.083 0.000 1.063 205 I CA -0.954 60.316 61.300 -0.050 0.000 1.062 205 I CB 2.011 39.990 38.000 -0.035 0.000 1.223 205 I HN -0.086 nan 8.210 nan 0.000 0.435 206 V N 6.185 126.052 119.914 -0.079 0.000 2.417 206 V HA 0.465 4.589 4.120 0.006 0.000 0.291 206 V C 0.038 176.076 176.094 -0.093 0.000 1.024 206 V CA -0.659 61.580 62.300 -0.102 0.000 0.861 206 V CB 1.944 33.715 31.823 -0.087 0.000 0.985 206 V HN 0.565 nan 8.190 nan 0.000 0.436 207 K N 2.532 122.858 120.400 -0.123 0.000 2.203 207 K HA 0.838 5.162 4.320 0.006 0.000 0.251 207 K C -0.745 175.820 176.600 -0.059 0.000 0.944 207 K CA -0.387 55.847 56.287 -0.089 0.000 0.829 207 K CB 2.226 34.656 32.500 -0.117 0.000 1.125 207 K HN 0.712 nan 8.250 nan 0.000 0.430 208 S N 0.839 116.549 115.700 0.018 0.000 2.615 208 S HA 0.720 5.194 4.470 0.006 0.000 0.269 208 S C -1.612 173.112 174.600 0.206 0.000 1.161 208 S CA -0.848 57.386 58.200 0.058 0.000 0.817 208 S CB 1.137 64.321 63.200 -0.026 0.000 1.131 208 S HN 0.541 nan 8.310 nan 0.000 0.467 209 F N -0.329 119.678 119.950 0.095 0.000 2.668 209 F HA 0.734 5.264 4.527 0.006 0.000 0.309 209 F C -1.451 174.443 175.800 0.156 0.000 1.117 209 F CA -0.856 57.205 58.000 0.102 0.000 0.951 209 F CB 1.151 40.212 39.000 0.103 0.000 1.323 209 F HN 0.450 nan 8.300 nan 0.000 0.451 210 N N 1.573 120.436 118.700 0.273 0.000 2.225 210 N HA 0.524 5.268 4.740 0.006 0.000 0.298 210 N C -1.271 174.411 175.510 0.287 0.000 1.076 210 N CA -0.971 52.170 53.050 0.152 0.000 0.792 210 N CB 2.673 41.202 38.487 0.070 0.000 1.498 210 N HN 0.646 nan 8.380 nan 0.000 0.474 211 R N 0.000 120.642 120.500 0.237 0.000 2.786 211 R HA 0.000 4.344 4.340 0.006 0.000 0.208 211 R CA 0.000 56.223 56.100 0.205 0.000 0.921 211 R CB 0.000 30.385 30.300 0.142 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535