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 3lcc_1_A DATA FIRST_RESID 13 DATA SEQUENCE GGNVIPTPEE VATFLHKTVE EGGWEKCWEE EITPWDQGRA TPLIVHLVDT DATA SEQUENCE SSLPLGRALV PGCGGGHDVV AMASPERFVV GLDISESALA KANETYGSSP DATA SEQUENCE KAEYFSFVKE DVFTWRPTEL FDLIFDYVFF CAIEPEMRPA WAKSMYELLK DATA SEQUENCE PDGELITLMY PITDHVGGPP YKVDVSTFEE VLVPIGFKAV SVEENPHAIP DATA SEQUENCE TRKGKEKLGR WKKINL 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 13 G C 0.000 174.904 174.900 0.007 0.000 0.946 13 G CA 0.000 45.105 45.100 0.008 0.000 0.502 14 G N 0.301 109.108 108.800 0.011 0.000 3.284 14 G HA2 0.104 4.053 3.960 -0.018 0.000 0.236 14 G HA3 0.104 4.053 3.960 -0.018 0.000 0.236 14 G C 0.590 175.499 174.900 0.015 0.000 1.158 14 G CA -0.237 44.869 45.100 0.010 0.000 0.774 14 G HN 0.445 nan 8.290 nan 0.000 0.545 15 N N 1.184 119.894 118.700 0.016 0.000 3.303 15 N HA 0.156 4.886 4.740 -0.018 0.000 0.304 15 N C 1.228 176.747 175.510 0.014 0.000 1.302 15 N CA -0.092 52.971 53.050 0.021 0.000 1.213 15 N CB 0.540 39.041 38.487 0.023 0.000 1.481 15 N HN 0.088 nan 8.380 nan 0.000 0.546 16 V N -0.848 119.071 119.914 0.008 0.000 3.477 16 V HA 0.379 4.489 4.120 -0.018 0.000 0.297 16 V C 0.612 176.703 176.094 -0.004 0.000 1.433 16 V CA -0.269 62.030 62.300 -0.002 0.000 1.052 16 V CB -0.956 30.860 31.823 -0.012 0.000 0.895 16 V HN 0.257 nan 8.190 nan 0.000 0.438 17 I N -2.046 118.529 120.570 0.009 0.000 2.797 17 I HA 0.822 4.981 4.170 -0.018 0.000 0.307 17 I C -2.779 173.363 176.117 0.041 0.000 1.033 17 I CA -2.652 58.656 61.300 0.013 0.000 1.071 17 I CB 1.677 39.681 38.000 0.005 0.000 1.255 17 I HN -0.136 nan 8.210 nan 0.000 0.445 18 P HA 0.186 nan 4.420 nan 0.000 0.274 18 P C -0.386 176.965 177.300 0.085 0.000 1.237 18 P CA -0.229 62.918 63.100 0.078 0.000 0.793 18 P CB 0.503 32.280 31.700 0.127 0.000 0.977 19 T N -0.833 113.764 114.554 0.071 0.000 2.855 19 T HA 0.077 4.416 4.350 -0.018 0.000 0.314 19 T C -1.547 173.173 174.700 0.033 0.000 1.077 19 T CA -0.967 61.175 62.100 0.070 0.000 1.095 19 T CB -0.481 68.410 68.868 0.038 0.000 0.987 19 T HN 0.279 nan 8.240 nan 0.000 0.546 20 P HA -0.107 nan 4.420 nan 0.000 0.216 20 P C 1.106 178.185 177.300 -0.368 0.000 1.150 20 P CA 1.215 64.240 63.100 -0.126 0.000 0.837 20 P CB 0.087 31.630 31.700 -0.261 0.000 0.786 21 E N 0.330 120.323 120.200 -0.345 0.000 2.110 21 E HA -0.178 4.162 4.350 -0.018 0.000 0.193 21 E C 2.091 178.563 176.600 -0.213 0.000 0.988 21 E CA 1.238 57.396 56.400 -0.404 0.000 0.804 21 E CB -0.579 29.026 29.700 -0.158 0.000 0.745 21 E HN 0.452 nan 8.360 nan 0.000 0.458 22 E N 0.059 120.207 120.200 -0.086 0.000 2.047 22 E HA -0.129 4.211 4.350 -0.018 0.000 0.191 22 E C 2.141 178.751 176.600 0.017 0.000 0.987 22 E CA 1.127 57.543 56.400 0.027 0.000 0.799 22 E CB -0.019 29.738 29.700 0.094 0.000 0.752 22 E HN 0.048 nan 8.360 nan 0.000 0.449 23 V N 1.642 121.492 119.914 -0.108 0.000 2.324 23 V HA -0.309 3.800 4.120 -0.018 0.000 0.250 23 V C 2.341 178.094 176.094 -0.568 0.000 1.060 23 V CA 1.899 63.948 62.300 -0.420 0.000 1.042 23 V CB -0.786 30.906 31.823 -0.218 0.000 0.650 23 V HN 0.338 nan 8.190 nan 0.000 0.450 24 A N 0.658 123.271 122.820 -0.344 0.000 2.070 24 A HA -0.212 4.098 4.320 -0.018 0.000 0.220 24 A C 2.448 179.970 177.584 -0.104 0.000 1.159 24 A CA 2.209 54.094 52.037 -0.253 0.000 0.656 24 A CB -0.864 17.976 19.000 -0.267 0.000 0.800 24 A HN 0.683 nan 8.150 nan 0.000 0.453 25 T N -2.831 111.691 114.554 -0.055 0.000 2.915 25 T HA -0.044 4.295 4.350 -0.018 0.000 0.269 25 T C 1.278 176.087 174.700 0.181 0.000 1.071 25 T CA 1.440 63.604 62.100 0.106 0.000 1.132 25 T CB -0.461 68.499 68.868 0.155 0.000 0.878 25 T HN 0.848 nan 8.240 nan 0.000 0.479 26 F N -1.171 118.770 119.950 -0.014 0.000 2.784 26 F HA 0.530 5.046 4.527 -0.018 0.000 0.316 26 F C 1.513 177.180 175.800 -0.221 0.000 1.026 26 F CA -0.807 57.111 58.000 -0.136 0.000 1.188 26 F CB -0.439 38.496 39.000 -0.109 0.000 0.999 26 F HN 0.020 nan 8.300 nan 0.000 0.605 27 L N 2.557 123.363 121.223 -0.695 0.000 2.042 27 L HA -0.169 4.160 4.340 -0.018 0.000 0.210 27 L C 2.759 179.445 176.870 -0.307 0.000 1.076 27 L CA 2.815 57.387 54.840 -0.446 0.000 0.749 27 L CB -1.343 40.469 42.059 -0.413 0.000 0.893 27 L HN 0.564 nan 8.230 nan 0.000 0.432 28 H N -1.472 117.448 119.070 -0.250 0.000 2.426 28 H HA -0.165 4.381 4.556 -0.018 0.000 0.298 28 H C 1.934 177.178 175.328 -0.140 0.000 1.107 28 H CA 1.835 57.759 56.048 -0.206 0.000 1.298 28 H CB -0.582 29.086 29.762 -0.157 0.000 1.377 28 H HN 0.378 nan 8.280 nan 0.000 0.519 29 K N -0.138 119.828 120.400 -0.722 0.000 2.057 29 K HA -0.088 4.222 4.320 -0.018 0.000 0.207 29 K C 2.026 178.507 176.600 -0.199 0.000 1.049 29 K CA 1.846 57.877 56.287 -0.427 0.000 0.931 29 K CB -0.020 32.267 32.500 -0.356 0.000 0.714 29 K HN 0.398 nan 8.250 nan 0.000 0.440 30 T N 0.737 115.184 114.554 -0.178 0.000 2.894 30 T HA -0.036 4.303 4.350 -0.018 0.000 0.258 30 T C 2.049 176.647 174.700 -0.171 0.000 1.043 30 T CA 0.663 62.688 62.100 -0.125 0.000 1.141 30 T CB -0.027 68.794 68.868 -0.078 0.000 0.873 30 T HN -0.082 nan 8.240 nan 0.000 0.449 31 V N 1.855 121.598 119.914 -0.284 0.000 2.332 31 V HA -0.185 3.925 4.120 -0.018 0.000 0.248 31 V C 2.406 178.364 176.094 -0.227 0.000 1.055 31 V CA 1.724 63.773 62.300 -0.418 0.000 1.038 31 V CB -0.606 30.784 31.823 -0.722 0.000 0.651 31 V HN 0.536 nan 8.190 nan 0.000 0.450 32 E N -0.464 119.653 120.200 -0.138 0.000 2.204 32 E HA -0.183 4.157 4.350 -0.018 0.000 0.194 32 E C 2.233 178.805 176.600 -0.047 0.000 0.989 32 E CA 1.055 57.419 56.400 -0.059 0.000 0.824 32 E CB -0.021 29.678 29.700 -0.000 0.000 0.756 32 E HN 0.685 nan 8.360 nan 0.000 0.477 33 E N -0.837 119.328 120.200 -0.059 0.000 2.086 33 E HA -0.008 4.331 4.350 -0.018 0.000 0.190 33 E C 1.414 178.001 176.600 -0.022 0.000 0.975 33 E CA 0.905 57.284 56.400 -0.035 0.000 0.813 33 E CB 0.357 30.034 29.700 -0.037 0.000 0.768 33 E HN 0.236 nan 8.360 nan 0.000 0.457 34 G N -0.120 108.663 108.800 -0.029 0.000 4.596 34 G HA2 0.407 4.357 3.960 -0.018 0.000 0.276 34 G HA3 0.407 4.357 3.960 -0.018 0.000 0.276 34 G C 0.354 175.263 174.900 0.014 0.000 1.013 34 G CA 0.035 45.136 45.100 0.003 0.000 0.778 34 G HN 0.459 nan 8.290 nan 0.000 0.389 35 G N -0.738 108.036 108.800 -0.044 0.000 2.796 35 G HA2 -0.285 3.665 3.960 -0.018 0.000 0.226 35 G HA3 -0.285 3.665 3.960 -0.018 0.000 0.226 35 G C 0.724 175.599 174.900 -0.041 0.000 1.381 35 G CA 0.031 45.099 45.100 -0.053 0.000 0.867 35 G HN 0.287 nan 8.290 nan 0.000 0.552 36 W N -0.354 121.028 121.300 0.138 0.000 2.350 36 W HA 0.093 4.742 4.660 -0.018 0.000 0.289 36 W C 2.488 179.202 176.519 0.325 0.000 1.215 36 W CA 1.437 58.909 57.345 0.211 0.000 1.236 36 W CB -0.110 29.477 29.460 0.211 0.000 1.130 36 W HN 0.839 nan 8.180 nan 0.000 0.541 37 E N 1.440 121.904 120.200 0.441 0.000 2.085 37 E HA -0.252 4.087 4.350 -0.018 0.000 0.194 37 E C 1.959 178.736 176.600 0.295 0.000 0.994 37 E CA 1.902 58.516 56.400 0.356 0.000 0.801 37 E CB -0.371 29.462 29.700 0.222 0.000 0.743 37 E HN 0.203 nan 8.360 nan 0.000 0.453 38 K N -0.444 120.071 120.400 0.192 0.000 2.057 38 K HA -0.139 4.171 4.320 -0.018 0.000 0.207 38 K C 2.111 178.788 176.600 0.129 0.000 1.049 38 K CA 1.519 57.881 56.287 0.125 0.000 0.931 38 K CB -0.376 32.158 32.500 0.057 0.000 0.714 38 K HN 0.280 nan 8.250 nan 0.000 0.440 39 C N -0.088 119.299 119.300 0.144 0.000 2.413 39 C HA -0.129 4.321 4.460 -0.018 0.000 0.276 39 C C 2.260 177.292 174.990 0.070 0.000 1.236 39 C CA 0.775 59.852 59.018 0.099 0.000 1.735 39 C CB -1.317 26.544 27.740 0.201 0.000 2.031 39 C HN 0.663 nan 8.230 nan 0.000 0.474 40 W N 0.869 122.315 121.300 0.243 0.000 2.381 40 W HA -0.069 4.580 4.660 -0.018 0.000 0.301 40 W C 2.548 179.124 176.519 0.095 0.000 1.205 40 W CA 1.032 58.486 57.345 0.182 0.000 1.285 40 W CB -0.449 29.131 29.460 0.199 0.000 1.133 40 W HN 0.408 nan 8.180 nan 0.000 0.521 41 E N -0.038 120.341 120.200 0.299 0.000 2.110 41 E HA -0.191 4.148 4.350 -0.018 0.000 0.193 41 E C 1.605 178.271 176.600 0.109 0.000 0.988 41 E CA 1.052 57.557 56.400 0.176 0.000 0.804 41 E CB -0.177 29.602 29.700 0.132 0.000 0.745 41 E HN 0.242 nan 8.360 nan 0.000 0.458 42 E N 0.322 120.569 120.200 0.079 0.000 2.479 42 E HA -0.024 4.315 4.350 -0.018 0.000 0.193 42 E C -0.319 176.276 176.600 -0.009 0.000 1.049 42 E CA 0.122 56.538 56.400 0.026 0.000 0.870 42 E CB 0.228 29.934 29.700 0.010 0.000 0.944 42 E HN 0.272 nan 8.360 nan 0.000 0.492 43 E N 0.188 120.383 120.200 -0.010 0.000 2.586 43 E HA -0.218 4.121 4.350 -0.018 0.000 0.259 43 E C -0.328 176.166 176.600 -0.177 0.000 1.107 43 E CA 0.231 56.580 56.400 -0.085 0.000 0.754 43 E CB -1.770 27.903 29.700 -0.045 0.000 1.335 43 E HN 0.315 nan 8.360 nan 0.000 0.411 44 I N 1.814 122.275 120.570 -0.182 0.000 2.224 44 I HA 0.055 4.215 4.170 -0.018 0.000 0.293 44 I C 0.832 176.680 176.117 -0.448 0.000 1.155 44 I CA 0.350 61.539 61.300 -0.186 0.000 1.297 44 I CB 0.154 38.128 38.000 -0.044 0.000 1.487 44 I HN 0.050 nan 8.210 nan 0.000 0.564 45 T N 0.858 114.966 114.554 -0.743 0.000 3.630 45 T HA 0.277 4.616 4.350 -0.018 0.000 0.238 45 T C -1.713 172.165 174.700 -1.371 0.000 1.195 45 T CA -1.315 59.775 62.100 -1.684 0.000 1.433 45 T CB 0.477 68.383 68.868 -1.603 0.000 0.940 45 T HN 0.222 nan 8.240 nan 0.000 0.641 46 P HA -0.011 nan 4.420 nan 0.000 0.230 46 P C 1.133 178.321 177.300 -0.185 0.000 1.158 46 P CA 0.437 63.365 63.100 -0.286 0.000 0.769 46 P CB -0.291 31.438 31.700 0.049 0.000 0.807 47 W N 0.103 121.400 121.300 -0.004 0.000 2.519 47 W HA 0.149 4.797 4.660 -0.020 0.000 0.266 47 W C 0.378 176.901 176.519 0.007 0.000 1.253 47 W CA -0.114 57.233 57.345 0.005 0.000 1.274 47 W CB -1.363 28.107 29.460 0.016 0.000 1.114 47 W HN -0.168 nan 8.180 nan 0.000 0.596 48 D N 1.809 121.938 120.400 -0.452 0.000 2.343 48 D HA -0.021 4.608 4.640 -0.018 0.000 0.255 48 D C 0.740 177.042 176.300 0.003 0.000 1.187 48 D CA 0.143 54.096 54.000 -0.079 0.000 0.875 48 D CB 1.144 41.818 40.800 -0.210 0.000 1.136 48 D HN 0.316 nan 8.370 nan 0.000 0.469 49 Q N 2.138 121.991 119.800 0.088 0.000 2.435 49 Q HA 0.093 4.423 4.340 -0.018 0.000 0.207 49 Q C 1.376 177.322 176.000 -0.089 0.000 0.956 49 Q CA 0.490 56.298 55.803 0.008 0.000 0.917 49 Q CB 0.335 29.100 28.738 0.045 0.000 0.997 49 Q HN 0.833 nan 8.270 nan 0.000 0.497 50 G N 1.945 110.651 108.800 -0.158 0.000 2.155 50 G HA2 -0.340 3.609 3.960 -0.018 0.000 0.257 50 G HA3 -0.340 3.609 3.960 -0.018 0.000 0.257 50 G C 0.054 174.692 174.900 -0.438 0.000 0.983 50 G CA 0.676 45.648 45.100 -0.215 0.000 0.676 50 G HN 0.443 nan 8.290 nan 0.000 0.528 51 R N -2.347 117.717 120.500 -0.727 0.000 2.774 51 R HA 0.700 5.030 4.340 -0.018 0.000 0.279 51 R C 0.012 176.178 176.300 -0.224 0.000 1.022 51 R CA -0.485 55.382 56.100 -0.387 0.000 0.855 51 R CB 0.013 30.240 30.300 -0.122 0.000 1.279 51 R HN 1.392 nan 8.270 nan 0.000 0.485 52 A N 1.171 123.990 122.820 -0.002 0.000 2.531 52 A HA 0.282 4.592 4.320 -0.018 0.000 0.236 52 A C 0.029 177.651 177.584 0.064 0.000 1.062 52 A CA 0.301 52.382 52.037 0.074 0.000 0.760 52 A CB -0.008 19.010 19.000 0.030 0.000 0.995 52 A HN 0.562 nan 8.150 nan 0.000 0.501 53 T N 5.503 120.132 114.554 0.124 0.000 2.831 53 T HA 0.155 4.494 4.350 -0.018 0.000 0.291 53 T C -1.546 173.174 174.700 0.035 0.000 0.981 53 T CA -0.075 62.104 62.100 0.131 0.000 1.174 53 T CB 0.440 69.436 68.868 0.214 0.000 0.929 53 T HN 0.495 nan 8.240 nan 0.000 0.532 54 P HA -0.109 nan 4.420 nan 0.000 0.216 54 P C 1.680 178.934 177.300 -0.077 0.000 1.153 54 P CA 0.356 63.454 63.100 -0.003 0.000 0.858 54 P CB 0.057 31.786 31.700 0.048 0.000 0.789 55 L N -0.917 120.277 121.223 -0.049 0.000 2.042 55 L HA -0.171 4.158 4.340 -0.018 0.000 0.210 55 L C 2.077 178.865 176.870 -0.137 0.000 1.076 55 L CA 1.959 56.745 54.840 -0.090 0.000 0.749 55 L CB -1.195 40.842 42.059 -0.037 0.000 0.893 55 L HN -0.115 nan 8.230 nan 0.000 0.432 56 I N -1.074 119.395 120.570 -0.168 0.000 2.226 56 I HA -0.234 3.926 4.170 -0.018 0.000 0.245 56 I C 2.535 178.545 176.117 -0.177 0.000 1.100 56 I CA 1.243 62.393 61.300 -0.249 0.000 1.374 56 I CB -1.061 36.761 38.000 -0.295 0.000 1.057 56 I HN 0.126 nan 8.210 nan 0.000 0.413 57 V N 0.509 120.352 119.914 -0.119 0.000 2.332 57 V HA -0.323 3.787 4.120 -0.018 0.000 0.248 57 V C 2.575 178.606 176.094 -0.106 0.000 1.055 57 V CA 2.242 64.486 62.300 -0.094 0.000 1.038 57 V CB -1.099 30.691 31.823 -0.055 0.000 0.651 57 V HN 0.461 nan 8.190 nan 0.000 0.450 58 H N 0.110 119.030 119.070 -0.250 0.000 2.321 58 H HA -0.116 4.433 4.556 -0.013 0.000 0.300 58 H C 2.036 177.243 175.328 -0.202 0.000 1.087 58 H CA 1.994 57.867 56.048 -0.293 0.000 1.319 58 H CB -0.276 29.113 29.762 -0.622 0.000 1.379 58 H HN 0.322 nan 8.280 nan 0.000 0.501 59 L N -0.651 120.402 121.223 -0.283 0.000 2.083 59 L HA -0.144 4.185 4.340 -0.018 0.000 0.209 59 L C 2.571 179.295 176.870 -0.244 0.000 1.083 59 L CA 0.941 55.611 54.840 -0.284 0.000 0.752 59 L CB -0.373 41.573 42.059 -0.189 0.000 0.899 59 L HN 0.211 nan 8.230 nan 0.000 0.433 60 V N 0.010 119.802 119.914 -0.204 0.000 2.295 60 V HA -0.328 3.781 4.120 -0.018 0.000 0.246 60 V C 2.211 178.216 176.094 -0.149 0.000 1.049 60 V CA 2.216 64.421 62.300 -0.159 0.000 1.024 60 V CB -0.468 31.275 31.823 -0.134 0.000 0.648 60 V HN 0.470 nan 8.190 nan 0.000 0.447 61 D N 0.447 120.750 120.400 -0.161 0.000 2.149 61 D HA -0.161 4.469 4.640 -0.018 0.000 0.198 61 D C 1.993 178.201 176.300 -0.154 0.000 0.990 61 D CA 1.796 55.716 54.000 -0.133 0.000 0.839 61 D CB -0.100 40.634 40.800 -0.109 0.000 0.948 61 D HN 0.576 nan 8.370 nan 0.000 0.460 62 T N -3.395 111.013 114.554 -0.243 0.000 3.188 62 T HA 0.198 4.538 4.350 -0.018 0.000 0.250 62 T C 0.656 175.261 174.700 -0.158 0.000 1.077 62 T CA 0.344 62.311 62.100 -0.221 0.000 0.967 62 T CB -0.237 68.420 68.868 -0.352 0.000 1.006 62 T HN -0.027 nan 8.240 nan 0.000 0.552 63 S N 0.347 115.964 115.700 -0.138 0.000 3.641 63 S HA -0.162 4.297 4.470 -0.018 0.000 0.346 63 S C 1.030 175.571 174.600 -0.099 0.000 1.074 63 S CA 0.678 58.817 58.200 -0.103 0.000 1.026 63 S CB -2.088 61.067 63.200 -0.076 0.000 0.908 63 S HN 0.714 nan 8.310 nan 0.000 0.479 64 S N -0.117 115.507 115.700 -0.126 0.000 2.557 64 S HA 0.358 4.817 4.470 -0.018 0.000 0.223 64 S C 0.382 174.929 174.600 -0.089 0.000 0.969 64 S CA -0.159 57.978 58.200 -0.104 0.000 0.927 64 S CB 0.248 63.372 63.200 -0.127 0.000 0.806 64 S HN 0.508 nan 8.310 nan 0.000 0.489 65 L N 2.597 123.764 121.223 -0.094 0.000 2.329 65 L HA 0.474 4.804 4.340 -0.018 0.000 0.279 65 L C -2.560 174.281 176.870 -0.048 0.000 1.014 65 L CA -2.481 52.313 54.840 -0.077 0.000 0.814 65 L CB 1.373 43.366 42.059 -0.110 0.000 1.257 65 L HN -0.086 nan 8.230 nan 0.000 0.424 66 P HA 0.106 nan 4.420 nan 0.000 0.267 66 P C -0.391 176.907 177.300 -0.003 0.000 1.200 66 P CA -0.080 63.017 63.100 -0.005 0.000 0.772 66 P CB 0.521 32.232 31.700 0.019 0.000 0.855 67 L N 1.199 122.419 121.223 -0.005 0.000 2.482 67 L HA 0.575 4.904 4.340 -0.018 0.000 0.242 67 L C 1.448 178.334 176.870 0.028 0.000 1.210 67 L CA 0.556 55.396 54.840 0.001 0.000 0.819 67 L CB -0.235 41.816 42.059 -0.014 0.000 1.203 67 L HN 0.762 nan 8.230 nan 0.000 0.495 68 G N 0.090 108.915 108.800 0.042 0.000 2.378 68 G HA2 -0.135 3.814 3.960 -0.018 0.000 0.198 68 G HA3 -0.135 3.814 3.960 -0.018 0.000 0.198 68 G C -0.826 174.152 174.900 0.131 0.000 1.223 68 G CA -0.743 44.396 45.100 0.065 0.000 1.088 68 G HN 0.487 nan 8.290 nan 0.000 0.530 69 R N 0.672 121.265 120.500 0.155 0.000 2.221 69 R HA 0.635 4.964 4.340 -0.018 0.000 0.327 69 R C 0.261 176.817 176.300 0.428 0.000 1.033 69 R CA 0.418 56.688 56.100 0.283 0.000 0.887 69 R CB 1.172 31.546 30.300 0.122 0.000 1.057 69 R HN 1.027 nan 8.270 nan 0.000 0.455 70 A N 3.587 126.672 122.820 0.441 0.000 2.374 70 A HA 0.602 4.912 4.320 -0.018 0.000 0.317 70 A C -1.534 176.106 177.584 0.094 0.000 1.094 70 A CA -0.671 51.529 52.037 0.272 0.000 0.765 70 A CB 1.408 20.479 19.000 0.119 0.000 1.268 70 A HN 0.536 nan 8.150 nan 0.000 0.438 71 L N 2.155 123.219 121.223 -0.266 0.000 2.365 71 L HA 0.727 5.057 4.340 -0.018 0.000 0.273 71 L C -1.177 175.560 176.870 -0.222 0.000 1.000 71 L CA -0.329 54.173 54.840 -0.564 0.000 0.819 71 L CB 2.198 43.507 42.059 -1.251 0.000 1.284 71 L HN 0.382 nan 8.230 nan 0.000 0.418 72 V N 6.677 126.487 119.914 -0.172 0.000 2.284 72 V HA 0.432 4.541 4.120 -0.018 0.000 0.274 72 V C -2.183 173.798 176.094 -0.187 0.000 1.023 72 V CA -1.290 60.966 62.300 -0.072 0.000 0.808 72 V CB 1.022 32.859 31.823 0.023 0.000 1.035 72 V HN 0.690 nan 8.190 nan 0.000 0.445 73 P HA 0.198 nan 4.420 nan 0.000 0.275 73 P C 0.736 177.601 177.300 -0.725 0.000 1.227 73 P CA 0.710 63.498 63.100 -0.521 0.000 0.781 73 P CB 1.215 32.613 31.700 -0.504 0.000 0.906 74 G N 2.800 111.064 108.800 -0.894 0.000 2.350 74 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.298 74 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.298 74 G C 0.923 175.653 174.900 -0.284 0.000 1.037 74 G CA 0.094 44.800 45.100 -0.658 0.000 1.074 74 G HN 0.788 nan 8.290 nan 0.000 0.511 75 C N -1.078 118.101 119.300 -0.203 0.000 2.448 75 C HA 0.474 4.924 4.460 -0.018 0.000 0.280 75 C C 2.658 177.645 174.990 -0.004 0.000 1.398 75 C CA 0.612 59.593 59.018 -0.062 0.000 1.774 75 C CB -1.229 26.508 27.740 -0.004 0.000 1.888 75 C HN 2.443 nan 8.230 nan 0.000 0.519 76 G N 1.126 109.906 108.800 -0.034 0.000 2.622 76 G HA2 -0.142 3.808 3.960 -0.018 0.000 0.307 76 G HA3 -0.142 3.808 3.960 -0.018 0.000 0.307 76 G C 1.022 175.813 174.900 -0.182 0.000 1.226 76 G CA 0.610 45.796 45.100 0.144 0.000 0.997 76 G HN 1.314 nan 8.290 nan 0.000 0.551 77 G N 0.321 109.160 108.800 0.065 0.000 2.625 77 G HA2 0.437 4.387 3.960 -0.018 0.000 0.214 77 G HA3 0.437 4.387 3.960 -0.018 0.000 0.214 77 G C 1.894 176.517 174.900 -0.461 0.000 1.132 77 G CA 1.734 46.686 45.100 -0.247 0.000 0.782 77 G HN 2.642 nan 8.290 nan 0.000 0.538 78 G N -0.436 108.188 108.800 -0.293 0.000 2.143 78 G HA2 -0.296 3.653 3.960 -0.018 0.000 0.249 78 G HA3 -0.296 3.653 3.960 -0.018 0.000 0.249 78 G C 0.972 175.773 174.900 -0.164 0.000 0.981 78 G CA 0.629 45.670 45.100 -0.098 0.000 0.665 78 G HN 0.568 nan 8.290 nan 0.000 0.528 79 H N 0.408 119.503 119.070 0.042 0.000 2.319 79 H HA -0.060 4.486 4.556 -0.017 0.000 0.299 79 H C 2.071 177.300 175.328 -0.164 0.000 1.092 79 H CA 1.507 57.497 56.048 -0.097 0.000 1.302 79 H CB -0.050 29.783 29.762 0.118 0.000 1.373 79 H HN 0.394 nan 8.280 nan 0.000 0.497 80 D N 0.497 120.955 120.400 0.097 0.000 2.183 80 D HA -0.070 4.560 4.640 -0.018 0.000 0.203 80 D C 2.416 178.668 176.300 -0.080 0.000 0.969 80 D CA 0.302 54.324 54.000 0.037 0.000 0.842 80 D CB -0.150 40.764 40.800 0.189 0.000 0.957 80 D HN 0.105 nan 8.370 nan 0.000 0.484 81 V N 0.731 120.577 119.914 -0.114 0.000 2.287 81 V HA -0.221 3.889 4.120 -0.018 0.000 0.248 81 V C 2.601 178.453 176.094 -0.402 0.000 1.053 81 V CA 1.190 63.341 62.300 -0.249 0.000 1.027 81 V CB -0.414 31.220 31.823 -0.315 0.000 0.646 81 V HN 0.075 nan 8.190 nan 0.000 0.447 82 V N -0.026 119.564 119.914 -0.539 0.000 2.488 82 V HA -0.126 3.984 4.120 -0.018 0.000 0.246 82 V C 2.629 178.557 176.094 -0.277 0.000 1.046 82 V CA 1.593 63.528 62.300 -0.609 0.000 1.053 82 V CB -0.927 30.351 31.823 -0.908 0.000 0.679 82 V HN 0.541 nan 8.190 nan 0.000 0.458 83 A N -0.359 122.326 122.820 -0.226 0.000 1.972 83 A HA -0.192 4.117 4.320 -0.018 0.000 0.219 83 A C 2.180 179.696 177.584 -0.112 0.000 1.169 83 A CA 2.039 54.000 52.037 -0.127 0.000 0.635 83 A CB -0.431 18.508 19.000 -0.102 0.000 0.810 83 A HN 0.519 nan 8.150 nan 0.000 0.446 84 M N -0.350 119.170 119.600 -0.133 0.000 2.447 84 M HA 0.158 4.627 4.480 -0.018 0.000 0.264 84 M C 1.163 177.419 176.300 -0.074 0.000 1.095 84 M CA 0.379 55.610 55.300 -0.115 0.000 1.125 84 M CB -0.204 32.319 32.600 -0.127 0.000 1.389 84 M HN 0.349 nan 8.290 nan 0.000 0.459 85 A N 1.285 124.073 122.820 -0.053 0.000 2.511 85 A HA 0.384 4.694 4.320 -0.018 0.000 0.242 85 A C 0.473 178.086 177.584 0.049 0.000 1.069 85 A CA 0.221 52.281 52.037 0.038 0.000 0.763 85 A CB 0.023 19.141 19.000 0.197 0.000 1.001 85 A HN 0.462 nan 8.150 nan 0.000 0.498 86 S N 1.324 117.001 115.700 -0.039 0.000 2.615 86 S HA 0.646 5.105 4.470 -0.018 0.000 0.269 86 S C -2.769 171.377 174.600 -0.757 0.000 1.161 86 S CA -0.819 57.235 58.200 -0.244 0.000 0.817 86 S CB 1.085 64.191 63.200 -0.158 0.000 1.131 86 S HN 0.192 nan 8.310 nan 0.000 0.467 87 P HA 0.020 nan 4.420 nan 0.000 0.221 87 P C 0.424 177.477 177.300 -0.410 0.000 1.145 87 P CA 1.267 63.740 63.100 -1.045 0.000 0.795 87 P CB -0.002 31.393 31.700 -0.508 0.000 0.775 88 E N -2.083 117.963 120.200 -0.257 0.000 2.583 88 E HA 0.153 4.492 4.350 -0.018 0.000 0.213 88 E C 0.586 177.158 176.600 -0.045 0.000 0.989 88 E CA -0.188 56.148 56.400 -0.108 0.000 0.991 88 E CB 0.603 30.252 29.700 -0.085 0.000 1.040 88 E HN 0.038 nan 8.360 nan 0.000 0.481 89 R N 1.186 121.657 120.500 -0.048 0.000 2.521 89 R HA 0.219 4.548 4.340 -0.018 0.000 0.295 89 R C -1.664 174.693 176.300 0.095 0.000 1.183 89 R CA -0.493 55.625 56.100 0.030 0.000 0.957 89 R CB 0.520 30.814 30.300 -0.010 0.000 1.171 89 R HN -0.067 nan 8.270 nan 0.000 0.494 90 F N 5.155 125.139 119.950 0.057 0.000 2.411 90 F HA 0.395 4.912 4.527 -0.017 0.000 0.350 90 F C -0.828 175.059 175.800 0.145 0.000 1.114 90 F CA -0.315 57.754 58.000 0.115 0.000 1.135 90 F CB 1.076 40.140 39.000 0.106 0.000 1.120 90 F HN 0.080 nan 8.300 nan 0.000 0.495 91 V N 7.078 126.736 119.914 -0.428 0.000 2.448 91 V HA 0.382 4.491 4.120 -0.018 0.000 0.295 91 V C -0.578 175.349 176.094 -0.278 0.000 1.025 91 V CA -0.933 61.250 62.300 -0.195 0.000 0.859 91 V CB 1.396 33.118 31.823 -0.169 0.000 0.988 91 V HN 0.546 nan 8.190 nan 0.000 0.431 92 V N 3.711 123.628 119.914 0.006 0.000 2.394 92 V HA 0.655 4.765 4.120 -0.018 0.000 0.282 92 V C 0.836 176.849 176.094 -0.135 0.000 1.031 92 V CA -0.211 62.095 62.300 0.010 0.000 0.881 92 V CB 1.621 33.632 31.823 0.314 0.000 0.982 92 V HN 0.979 nan 8.190 nan 0.000 0.451 93 G N 4.629 113.316 108.800 -0.188 0.000 2.335 93 G HA2 0.587 4.536 3.960 -0.018 0.000 0.314 93 G HA3 0.587 4.536 3.960 -0.018 0.000 0.314 93 G C -1.166 173.684 174.900 -0.083 0.000 1.129 93 G CA -0.378 44.669 45.100 -0.088 0.000 0.912 93 G HN 0.495 nan 8.290 nan 0.000 0.443 94 L N 2.837 123.950 121.223 -0.183 0.000 2.287 94 L HA 0.565 4.894 4.340 -0.018 0.000 0.287 94 L C -0.599 176.116 176.870 -0.259 0.000 1.022 94 L CA -0.410 54.267 54.840 -0.272 0.000 0.814 94 L CB 1.764 43.617 42.059 -0.343 0.000 1.217 94 L HN 0.464 nan 8.230 nan 0.000 0.420 95 D N 2.411 122.679 120.400 -0.220 0.000 2.859 95 D HA 0.231 4.861 4.640 -0.018 0.000 0.223 95 D C 0.570 176.781 176.300 -0.149 0.000 1.218 95 D CA -0.365 53.510 54.000 -0.208 0.000 0.850 95 D CB 2.023 42.688 40.800 -0.225 0.000 1.656 95 D HN 0.431 nan 8.370 nan 0.000 0.484 96 I N 0.430 120.948 120.570 -0.085 0.000 3.251 96 I HA 0.124 4.284 4.170 -0.018 0.000 0.277 96 I C 0.849 176.976 176.117 0.016 0.000 1.268 96 I CA 0.174 61.469 61.300 -0.009 0.000 1.449 96 I CB -0.211 37.833 38.000 0.074 0.000 1.083 96 I HN 0.075 nan 8.210 nan 0.000 0.464 97 S N 1.444 117.136 115.700 -0.013 0.000 2.430 97 S HA 0.177 4.636 4.470 -0.018 0.000 0.289 97 S C 1.144 175.683 174.600 -0.102 0.000 1.143 97 S CA -0.529 57.676 58.200 0.007 0.000 1.067 97 S CB 0.299 63.540 63.200 0.068 0.000 0.964 97 S HN 0.502 nan 8.310 nan 0.000 0.485 98 E N 3.755 123.933 120.200 -0.038 0.000 2.097 98 E HA -0.142 4.198 4.350 -0.018 0.000 0.196 98 E C 1.565 178.104 176.600 -0.101 0.000 1.000 98 E CA 1.640 58.005 56.400 -0.059 0.000 0.804 98 E CB -0.146 29.548 29.700 -0.009 0.000 0.740 98 E HN 0.759 nan 8.360 nan 0.000 0.454 99 S N 0.119 115.786 115.700 -0.056 0.000 2.383 99 S HA -0.114 4.346 4.470 -0.018 0.000 0.227 99 S C 1.951 176.389 174.600 -0.269 0.000 1.026 99 S CA 0.817 58.990 58.200 -0.044 0.000 0.981 99 S CB -0.165 63.118 63.200 0.139 0.000 0.818 99 S HN 0.479 nan 8.310 nan 0.000 0.472 100 A N 1.668 124.095 122.820 -0.655 0.000 1.883 100 A HA -0.038 4.272 4.320 -0.018 0.000 0.217 100 A C 2.063 179.145 177.584 -0.837 0.000 1.186 100 A CA 1.258 52.432 52.037 -1.439 0.000 0.624 100 A CB -0.736 17.171 19.000 -1.822 0.000 0.822 100 A HN 0.469 nan 8.150 nan 0.000 0.444 101 L N -1.037 119.859 121.223 -0.545 0.000 2.217 101 L HA -0.086 4.244 4.340 -0.018 0.000 0.211 101 L C 3.017 179.683 176.870 -0.340 0.000 1.107 101 L CA 0.713 55.283 54.840 -0.450 0.000 0.783 101 L CB -0.588 41.316 42.059 -0.258 0.000 0.919 101 L HN 0.444 nan 8.230 nan 0.000 0.442 102 A N 0.631 123.306 122.820 -0.242 0.000 1.902 102 A HA -0.254 4.055 4.320 -0.018 0.000 0.217 102 A C 2.332 179.816 177.584 -0.167 0.000 1.181 102 A CA 2.022 53.969 52.037 -0.151 0.000 0.623 102 A CB -0.346 18.601 19.000 -0.088 0.000 0.818 102 A HN 0.221 nan 8.150 nan 0.000 0.443 103 K N 0.230 120.500 120.400 -0.217 0.000 2.025 103 K HA 0.053 4.363 4.320 -0.018 0.000 0.207 103 K C 2.012 178.463 176.600 -0.249 0.000 1.049 103 K CA 1.673 57.855 56.287 -0.175 0.000 0.933 103 K CB -0.668 31.765 32.500 -0.113 0.000 0.714 103 K HN 0.300 nan 8.250 nan 0.000 0.438 104 A N 0.690 123.253 122.820 -0.429 0.000 1.908 104 A HA -0.227 4.083 4.320 -0.018 0.000 0.218 104 A C 2.127 179.519 177.584 -0.320 0.000 1.181 104 A CA 2.164 53.872 52.037 -0.549 0.000 0.627 104 A CB -1.025 17.181 19.000 -1.323 0.000 0.818 104 A HN 0.586 nan 8.150 nan 0.000 0.445 105 N N -0.349 118.199 118.700 -0.254 0.000 2.142 105 N HA -0.184 4.546 4.740 -0.018 0.000 0.186 105 N C 1.779 177.300 175.510 0.018 0.000 1.023 105 N CA 1.742 54.799 53.050 0.012 0.000 0.852 105 N CB -0.297 38.206 38.487 0.026 0.000 0.998 105 N HN 0.619 nan 8.380 nan 0.000 0.424 106 E N -1.006 119.162 120.200 -0.054 0.000 2.085 106 E HA -0.177 4.162 4.350 -0.018 0.000 0.194 106 E C 1.196 177.747 176.600 -0.081 0.000 0.994 106 E CA 1.623 57.992 56.400 -0.050 0.000 0.801 106 E CB -0.072 29.591 29.700 -0.061 0.000 0.743 106 E HN 0.428 nan 8.360 nan 0.000 0.453 107 T N -0.714 113.738 114.554 -0.171 0.000 2.732 107 T HA -0.110 4.230 4.350 -0.018 0.000 0.261 107 T C 0.919 175.414 174.700 -0.342 0.000 1.040 107 T CA 1.368 63.243 62.100 -0.375 0.000 1.145 107 T CB -0.211 68.233 68.868 -0.706 0.000 0.866 107 T HN 0.275 nan 8.240 nan 0.000 0.427 108 Y N 0.034 120.384 120.300 0.083 0.000 2.453 108 Y HA 0.443 4.983 4.550 -0.017 0.000 0.247 108 Y C 2.309 178.405 175.900 0.327 0.000 1.124 108 Y CA -0.836 57.369 58.100 0.176 0.000 1.243 108 Y CB -0.273 38.266 38.460 0.132 0.000 1.213 108 Y HN 0.220 nan 8.280 nan 0.000 0.523 109 G N -0.519 108.512 108.800 0.386 0.000 2.470 109 G HA2 -0.186 3.764 3.960 -0.018 0.000 0.220 109 G HA3 -0.186 3.764 3.960 -0.018 0.000 0.220 109 G C 1.490 176.511 174.900 0.203 0.000 1.121 109 G CA 1.323 46.631 45.100 0.346 0.000 0.766 109 G HN 0.307 nan 8.290 nan 0.000 0.553 110 S N -0.214 115.585 115.700 0.164 0.000 2.556 110 S HA 0.254 4.714 4.470 -0.018 0.000 0.216 110 S C 1.153 175.816 174.600 0.106 0.000 0.970 110 S CA -0.189 58.067 58.200 0.094 0.000 0.912 110 S CB 0.246 63.484 63.200 0.064 0.000 0.790 110 S HN 0.361 nan 8.310 nan 0.000 0.504 111 S N 3.120 118.938 115.700 0.197 0.000 2.558 111 S HA 0.064 4.523 4.470 -0.018 0.000 0.291 111 S C -1.333 173.320 174.600 0.088 0.000 1.306 111 S CA -1.044 57.277 58.200 0.201 0.000 1.056 111 S CB 0.644 64.062 63.200 0.363 0.000 0.836 111 S HN 0.115 nan 8.310 nan 0.000 0.504 112 P HA -0.050 nan 4.420 nan 0.000 0.225 112 P C 0.450 177.715 177.300 -0.058 0.000 1.148 112 P CA 1.098 64.200 63.100 0.003 0.000 0.779 112 P CB 0.023 31.751 31.700 0.046 0.000 0.780 113 K N -0.286 120.149 120.400 0.058 0.000 2.525 113 K HA 0.137 4.447 4.320 -0.018 0.000 0.192 113 K C 1.943 178.355 176.600 -0.313 0.000 1.029 113 K CA 0.464 56.802 56.287 0.085 0.000 1.029 113 K CB -0.266 32.455 32.500 0.367 0.000 0.814 113 K HN 0.031 nan 8.250 nan 0.000 0.503 114 A N 2.296 124.822 122.820 -0.491 0.000 2.024 114 A HA -0.224 4.085 4.320 -0.018 0.000 0.220 114 A C 1.948 179.003 177.584 -0.882 0.000 1.164 114 A CA 1.653 53.078 52.037 -1.020 0.000 0.643 114 A CB -0.382 18.323 19.000 -0.491 0.000 0.806 114 A HN 0.551 nan 8.150 nan 0.000 0.451 115 E N -1.699 118.081 120.200 -0.701 0.000 2.418 115 E HA -0.153 4.186 4.350 -0.018 0.000 0.197 115 E C 0.581 176.995 176.600 -0.309 0.000 1.026 115 E CA 0.899 56.992 56.400 -0.512 0.000 0.862 115 E CB -0.344 29.058 29.700 -0.496 0.000 0.799 115 E HN 0.740 nan 8.360 nan 0.000 0.518 116 Y N 0.258 120.450 120.300 -0.180 0.000 2.507 116 Y HA 0.273 4.813 4.550 -0.017 0.000 0.254 116 Y C -0.066 175.499 175.900 -0.558 0.000 1.171 116 Y CA -1.198 56.836 58.100 -0.110 0.000 1.238 116 Y CB -0.075 38.376 38.460 -0.015 0.000 1.148 116 Y HN 0.111 nan 8.280 nan 0.000 0.525 117 F N -2.382 117.248 119.950 -0.534 0.000 2.643 117 F HA 0.810 5.327 4.527 -0.017 0.000 0.314 117 F C -0.639 174.799 175.800 -0.605 0.000 1.096 117 F CA -2.132 55.381 58.000 -0.811 0.000 0.953 117 F CB 1.668 40.296 39.000 -0.621 0.000 1.345 117 F HN -0.369 nan 8.300 nan 0.000 0.468 118 S N 1.408 116.934 115.700 -0.291 0.000 2.619 118 S HA 0.690 5.149 4.470 -0.018 0.000 0.280 118 S C -1.887 172.590 174.600 -0.205 0.000 1.150 118 S CA -0.429 57.708 58.200 -0.106 0.000 0.978 118 S CB 0.425 63.702 63.200 0.128 0.000 1.041 118 S HN 0.510 nan 8.310 nan 0.000 0.485 119 F N 3.692 123.703 119.950 0.102 0.000 2.411 119 F HA 0.554 5.070 4.527 -0.018 0.000 0.355 119 F C 0.169 175.930 175.800 -0.064 0.000 1.117 119 F CA -0.566 57.426 58.000 -0.013 0.000 1.139 119 F CB 1.519 40.508 39.000 -0.018 0.000 1.120 119 F HN 0.236 nan 8.300 nan 0.000 0.493 120 V N 4.027 123.952 119.914 0.018 0.000 2.531 120 V HA 0.288 4.397 4.120 -0.018 0.000 0.301 120 V C -0.185 175.790 176.094 -0.198 0.000 1.034 120 V CA -1.368 60.852 62.300 -0.134 0.000 0.865 120 V CB 1.954 33.591 31.823 -0.311 0.000 0.995 120 V HN 0.577 nan 8.190 nan 0.000 0.424 121 K N 4.620 124.925 120.400 -0.157 0.000 2.183 121 K HA 0.386 4.696 4.320 -0.018 0.000 0.272 121 K C -0.525 175.966 176.600 -0.183 0.000 1.113 121 K CA -0.024 56.178 56.287 -0.142 0.000 0.949 121 K CB 0.244 32.697 32.500 -0.077 0.000 1.365 121 K HN 0.672 nan 8.250 nan 0.000 0.420 122 E N 1.976 122.029 120.200 -0.245 0.000 2.412 122 E HA 0.066 4.406 4.350 -0.018 0.000 0.279 122 E C -1.738 174.793 176.600 -0.114 0.000 0.984 122 E CA -0.784 55.470 56.400 -0.243 0.000 0.788 122 E CB 1.826 31.121 29.700 -0.674 0.000 1.277 122 E HN 0.602 nan 8.360 nan 0.000 0.455 123 D N 0.703 121.127 120.400 0.041 0.000 2.317 123 D HA 0.176 4.806 4.640 -0.018 0.000 0.234 123 D C 0.935 177.348 176.300 0.188 0.000 1.112 123 D CA -0.388 53.698 54.000 0.143 0.000 0.840 123 D CB 1.312 42.241 40.800 0.216 0.000 1.078 123 D HN 0.089 nan 8.370 nan 0.000 0.486 124 V N 3.801 123.768 119.914 0.088 0.000 2.380 124 V HA -0.267 3.843 4.120 -0.018 0.000 0.251 124 V C 1.809 177.914 176.094 0.020 0.000 1.063 124 V CA 1.576 63.872 62.300 -0.007 0.000 1.055 124 V CB -0.837 30.843 31.823 -0.238 0.000 0.657 124 V HN 0.595 nan 8.190 nan 0.000 0.455 125 F N 0.891 120.962 119.950 0.201 0.000 2.407 125 F HA -0.084 4.432 4.527 -0.018 0.000 0.299 125 F C 2.323 178.209 175.800 0.143 0.000 1.097 125 F CA 1.536 59.636 58.000 0.167 0.000 1.422 125 F CB -0.517 38.576 39.000 0.156 0.000 1.067 125 F HN 0.375 nan 8.300 nan 0.000 0.539 126 T N -6.063 108.682 114.554 0.318 0.000 2.966 126 T HA 0.003 4.343 4.350 -0.018 0.000 0.254 126 T C 0.150 174.996 174.700 0.243 0.000 0.961 126 T CA -0.337 61.909 62.100 0.244 0.000 0.915 126 T CB -0.560 68.439 68.868 0.219 0.000 1.186 126 T HN 0.118 nan 8.240 nan 0.000 0.505 127 W N 4.173 125.526 121.300 0.088 0.000 2.303 127 W HA 0.548 5.197 4.660 -0.018 0.000 0.318 127 W C -0.613 175.954 176.519 0.079 0.000 1.362 127 W CA -0.770 56.620 57.345 0.075 0.000 1.234 127 W CB 0.448 29.949 29.460 0.068 0.000 1.248 127 W HN -0.093 nan 8.180 nan 0.000 0.546 128 R N 7.735 127.952 120.500 -0.470 0.000 2.521 128 R HA 0.282 4.612 4.340 -0.018 0.000 0.295 128 R C -2.392 173.469 176.300 -0.730 0.000 1.183 128 R CA -1.724 54.060 56.100 -0.527 0.000 0.957 128 R CB 0.873 31.046 30.300 -0.210 0.000 1.171 128 R HN 0.427 nan 8.270 nan 0.000 0.494 129 P HA 0.138 nan 4.420 nan 0.000 0.276 129 P C 0.765 177.841 177.300 -0.374 0.000 1.252 129 P CA -0.278 62.420 63.100 -0.670 0.000 0.802 129 P CB 0.793 32.070 31.700 -0.704 0.000 1.035 130 T N -2.554 111.854 114.554 -0.243 0.000 2.867 130 T HA -0.060 4.279 4.350 -0.018 0.000 0.268 130 T C 0.563 175.141 174.700 -0.204 0.000 1.057 130 T CA 0.858 62.849 62.100 -0.182 0.000 1.136 130 T CB -0.449 68.345 68.868 -0.123 0.000 0.874 130 T HN 0.455 nan 8.240 nan 0.000 0.466 131 E N 1.242 121.292 120.200 -0.251 0.000 2.115 131 E HA 0.511 4.850 4.350 -0.018 0.000 0.282 131 E C -0.365 175.952 176.600 -0.472 0.000 0.987 131 E CA -0.406 55.816 56.400 -0.297 0.000 0.797 131 E CB 1.412 30.944 29.700 -0.279 0.000 1.086 131 E HN 0.391 nan 8.360 nan 0.000 0.397 132 L N 2.014 122.995 121.223 -0.403 0.000 2.642 132 L HA 0.457 4.787 4.340 -0.018 0.000 0.229 132 L C -0.176 176.348 176.870 -0.577 0.000 1.179 132 L CA -0.685 53.886 54.840 -0.448 0.000 0.834 132 L CB 0.360 42.315 42.059 -0.174 0.000 1.515 132 L HN 0.429 nan 8.230 nan 0.000 0.512 133 F N -0.893 119.052 119.950 -0.009 0.000 2.495 133 F HA 0.247 4.764 4.527 -0.017 0.000 0.327 133 F C 1.133 176.945 175.800 0.020 0.000 1.103 133 F CA -0.579 57.439 58.000 0.030 0.000 0.949 133 F CB 1.153 40.188 39.000 0.059 0.000 1.142 133 F HN 0.416 nan 8.300 nan 0.000 0.457 134 D N 1.333 121.851 120.400 0.196 0.000 2.224 134 D HA -0.016 4.613 4.640 -0.018 0.000 0.205 134 D C -0.007 176.380 176.300 0.146 0.000 0.965 134 D CA 1.292 55.367 54.000 0.126 0.000 0.852 134 D CB 0.564 41.419 40.800 0.091 0.000 0.947 134 D HN 0.165 nan 8.370 nan 0.000 0.494 135 L N 0.507 121.848 121.223 0.196 0.000 2.482 135 L HA 0.429 4.758 4.340 -0.018 0.000 0.263 135 L C -1.772 175.180 176.870 0.135 0.000 0.957 135 L CA -0.571 54.361 54.840 0.153 0.000 0.836 135 L CB 2.447 44.580 42.059 0.123 0.000 1.324 135 L HN -0.242 nan 8.230 nan 0.000 0.406 136 I N 4.419 125.055 120.570 0.111 0.000 2.498 136 I HA 0.391 4.551 4.170 -0.018 0.000 0.290 136 I C -1.483 174.737 176.117 0.171 0.000 1.032 136 I CA -0.529 60.806 61.300 0.057 0.000 1.073 136 I CB 1.964 39.956 38.000 -0.013 0.000 1.251 136 I HN 0.553 nan 8.210 nan 0.000 0.426 137 F N 6.444 126.402 119.950 0.013 0.000 2.375 137 F HA 0.395 4.909 4.527 -0.021 0.000 0.361 137 F C -0.440 175.436 175.800 0.127 0.000 1.117 137 F CA -0.664 57.376 58.000 0.065 0.000 1.037 137 F CB 0.748 39.770 39.000 0.037 0.000 1.192 137 F HN 0.364 nan 8.300 nan 0.000 0.452 138 D N 5.683 125.892 120.400 -0.319 0.000 2.349 138 D HA 0.180 4.810 4.640 -0.018 0.000 0.232 138 D C -1.958 174.143 176.300 -0.331 0.000 1.071 138 D CA -0.055 53.867 54.000 -0.130 0.000 0.832 138 D CB 1.021 42.040 40.800 0.366 0.000 1.086 138 D HN 0.541 nan 8.370 nan 0.000 0.504 139 Y N 3.850 123.888 120.300 -0.438 0.000 2.362 139 Y HA 0.197 4.738 4.550 -0.015 0.000 0.326 139 Y C 0.202 176.087 175.900 -0.024 0.000 1.083 139 Y CA -1.102 56.839 58.100 -0.265 0.000 1.073 139 Y CB 0.749 38.976 38.460 -0.389 0.000 1.211 139 Y HN 0.198 nan 8.280 nan 0.000 0.433 140 V N 6.586 126.454 119.914 -0.076 0.000 4.654 140 V HA -0.369 3.740 4.120 -0.018 0.000 0.261 140 V C 0.576 176.676 176.094 0.011 0.000 0.471 140 V CA 1.960 64.211 62.300 -0.082 0.000 0.802 140 V CB -2.672 28.955 31.823 -0.328 0.000 0.768 140 V HN 0.784 nan 8.190 nan 0.000 1.286 141 F N -0.328 119.588 119.950 -0.057 0.000 2.549 141 F HA 0.309 4.825 4.527 -0.019 0.000 0.275 141 F C 1.632 177.391 175.800 -0.068 0.000 0.990 141 F CA 0.838 58.785 58.000 -0.090 0.000 1.274 141 F CB -0.194 38.786 39.000 -0.034 0.000 1.064 141 F HN 0.112 nan 8.300 nan 0.000 0.715 142 F N 1.604 121.339 119.950 -0.359 0.000 2.154 142 F HA -0.293 4.225 4.527 -0.015 0.000 0.301 142 F C 2.591 178.075 175.800 -0.527 0.000 1.087 142 F CA 2.177 59.702 58.000 -0.791 0.000 1.274 142 F CB -0.523 37.956 39.000 -0.869 0.000 1.009 142 F HN 0.234 nan 8.300 nan 0.000 0.485 143 C N -0.615 118.637 119.300 -0.080 0.000 2.562 143 C HA 0.517 4.967 4.460 -0.018 0.000 0.266 143 C C 2.618 177.606 174.990 -0.002 0.000 1.382 143 C CA 0.138 59.145 59.018 -0.019 0.000 1.742 143 C CB -1.726 26.090 27.740 0.127 0.000 1.812 143 C HN 0.463 nan 8.230 nan 0.000 0.559 144 A N 1.947 124.685 122.820 -0.138 0.000 1.984 144 A HA 0.319 4.629 4.320 -0.018 0.000 0.214 144 A C 1.164 178.799 177.584 0.085 0.000 1.173 144 A CA 0.637 52.660 52.037 -0.024 0.000 0.673 144 A CB -0.515 18.295 19.000 -0.316 0.000 0.830 144 A HN 0.841 nan 8.150 nan 0.000 0.453 145 I N -2.192 118.237 120.570 -0.234 0.000 2.779 145 I HA 0.254 4.414 4.170 -0.018 0.000 0.285 145 I C -0.445 175.585 176.117 -0.145 0.000 1.134 145 I CA -0.823 60.375 61.300 -0.171 0.000 1.398 145 I CB 0.424 38.237 38.000 -0.310 0.000 1.404 145 I HN 0.011 nan 8.210 nan 0.000 0.587 146 E N 4.948 125.067 120.200 -0.136 0.000 2.452 146 E HA 0.042 4.381 4.350 -0.018 0.000 0.261 146 E C -1.713 174.597 176.600 -0.484 0.000 0.987 146 E CA -1.495 54.713 56.400 -0.320 0.000 0.926 146 E CB 0.347 29.924 29.700 -0.204 0.000 0.934 146 E HN 0.491 nan 8.360 nan 0.000 0.452 147 P HA -0.175 nan 4.420 nan 0.000 0.217 147 P C 0.462 177.533 177.300 -0.383 0.000 1.148 147 P CA 1.347 64.103 63.100 -0.574 0.000 0.828 147 P CB 0.332 31.691 31.700 -0.567 0.000 0.783 148 E N -1.578 118.439 120.200 -0.306 0.000 2.427 148 E HA 0.000 4.340 4.350 -0.018 0.000 0.196 148 E C 1.595 178.086 176.600 -0.182 0.000 1.028 148 E CA 0.682 56.957 56.400 -0.208 0.000 0.864 148 E CB -0.756 28.842 29.700 -0.171 0.000 0.813 148 E HN 0.264 nan 8.360 nan 0.000 0.514 149 M N -0.021 119.445 119.600 -0.223 0.000 2.659 149 M HA 0.100 4.570 4.480 -0.018 0.000 0.243 149 M C 1.377 177.677 176.300 -0.001 0.000 1.111 149 M CA 0.742 55.939 55.300 -0.171 0.000 1.070 149 M CB -0.277 32.163 32.600 -0.267 0.000 1.525 149 M HN 0.082 nan 8.290 nan 0.000 0.517 150 R N 0.619 121.035 120.500 -0.139 0.000 2.075 150 R HA -0.085 4.244 4.340 -0.018 0.000 0.232 150 R C -0.557 175.845 176.300 0.170 0.000 1.126 150 R CA 1.206 57.219 56.100 -0.144 0.000 0.963 150 R CB -1.481 28.584 30.300 -0.391 0.000 0.858 150 R HN 0.252 nan 8.270 nan 0.000 0.435 151 P HA -0.111 nan 4.420 nan 0.000 0.217 151 P C 0.808 178.236 177.300 0.214 0.000 1.150 151 P CA 1.581 64.775 63.100 0.156 0.000 0.832 151 P CB 0.047 31.791 31.700 0.075 0.000 0.787 152 A N -1.462 121.501 122.820 0.237 0.000 1.969 152 A HA -0.168 4.142 4.320 -0.018 0.000 0.218 152 A C 2.167 180.042 177.584 0.485 0.000 1.169 152 A CA 1.162 53.399 52.037 0.333 0.000 0.635 152 A CB -1.910 17.270 19.000 0.300 0.000 0.810 152 A HN 0.283 nan 8.150 nan 0.000 0.445 153 W N 0.827 122.339 121.300 0.353 0.000 2.358 153 W HA -0.145 4.504 4.660 -0.018 0.000 0.303 153 W C 2.304 178.886 176.519 0.105 0.000 1.208 153 W CA 2.252 59.673 57.345 0.128 0.000 1.274 153 W CB -0.165 29.335 29.460 0.066 0.000 1.138 153 W HN 0.332 nan 8.180 nan 0.000 0.515 154 A N 0.748 123.752 122.820 0.306 0.000 1.877 154 A HA -0.249 4.061 4.320 -0.018 0.000 0.216 154 A C 2.071 179.689 177.584 0.057 0.000 1.186 154 A CA 2.111 54.182 52.037 0.057 0.000 0.620 154 A CB -1.119 18.045 19.000 0.274 0.000 0.822 154 A HN 0.427 nan 8.150 nan 0.000 0.443 155 K N -0.174 120.296 120.400 0.117 0.000 2.063 155 K HA -0.144 4.165 4.320 -0.018 0.000 0.208 155 K C 2.182 178.839 176.600 0.096 0.000 1.048 155 K CA 1.772 58.126 56.287 0.111 0.000 0.928 155 K CB -0.228 32.333 32.500 0.102 0.000 0.713 155 K HN 0.417 nan 8.250 nan 0.000 0.442 156 S N 0.639 116.351 115.700 0.021 0.000 2.368 156 S HA -0.116 4.344 4.470 -0.018 0.000 0.225 156 S C 1.879 176.417 174.600 -0.104 0.000 1.030 156 S CA 1.326 59.498 58.200 -0.046 0.000 0.999 156 S CB -0.126 62.985 63.200 -0.148 0.000 0.844 156 S HN 0.293 nan 8.310 nan 0.000 0.459 157 M N 0.048 119.484 119.600 -0.273 0.000 2.117 157 M HA -0.083 4.387 4.480 -0.018 0.000 0.262 157 M C 1.940 178.313 176.300 0.121 0.000 1.065 157 M CA 1.462 56.618 55.300 -0.241 0.000 1.114 157 M CB -1.399 30.833 32.600 -0.613 0.000 1.361 157 M HN 0.367 nan 8.290 nan 0.000 0.408 158 Y N 1.407 121.803 120.300 0.159 0.000 2.128 158 Y HA -0.242 4.297 4.550 -0.018 0.000 0.284 158 Y C 2.251 178.162 175.900 0.019 0.000 1.154 158 Y CA 2.011 60.175 58.100 0.106 0.000 1.149 158 Y CB -0.076 38.382 38.460 -0.005 0.000 0.976 158 Y HN 0.350 nan 8.280 nan 0.000 0.505 159 E N -0.304 120.030 120.200 0.224 0.000 2.208 159 E HA -0.142 4.198 4.350 -0.018 0.000 0.193 159 E C 1.897 178.531 176.600 0.056 0.000 0.988 159 E CA 0.994 57.474 56.400 0.133 0.000 0.828 159 E CB -0.087 29.674 29.700 0.102 0.000 0.763 159 E HN 0.496 nan 8.360 nan 0.000 0.478 160 L N 0.563 121.824 121.223 0.065 0.000 2.446 160 L HA 0.099 4.428 4.340 -0.018 0.000 0.219 160 L C 0.671 177.650 176.870 0.181 0.000 1.116 160 L CA -0.031 54.883 54.840 0.123 0.000 0.844 160 L CB 0.261 42.399 42.059 0.132 0.000 0.970 160 L HN 0.040 nan 8.230 nan 0.000 0.457 161 L N 0.441 121.712 121.223 0.079 0.000 2.350 161 L HA 0.198 4.528 4.340 -0.018 0.000 0.275 161 L C 0.419 177.266 176.870 -0.038 0.000 1.099 161 L CA -0.350 54.523 54.840 0.056 0.000 0.808 161 L CB 1.151 43.224 42.059 0.023 0.000 1.149 161 L HN 0.018 nan 8.230 nan 0.000 0.442 162 K N 3.216 123.603 120.400 -0.022 0.000 2.234 162 K HA 0.016 4.326 4.320 -0.018 0.000 0.251 162 K C -1.588 174.950 176.600 -0.103 0.000 1.011 162 K CA -1.023 55.226 56.287 -0.063 0.000 0.889 162 K CB 0.134 32.607 32.500 -0.044 0.000 1.011 162 K HN 0.311 nan 8.250 nan 0.000 0.505 163 P HA -0.164 nan 4.420 nan 0.000 0.216 163 P C 0.122 177.361 177.300 -0.101 0.000 1.150 163 P CA 1.405 64.432 63.100 -0.122 0.000 0.837 163 P CB 0.203 31.859 31.700 -0.074 0.000 0.786 164 D N -0.977 119.390 120.400 -0.055 0.000 2.587 164 D HA 0.180 4.810 4.640 -0.018 0.000 0.233 164 D C 0.722 177.023 176.300 0.002 0.000 1.213 164 D CA -0.265 53.720 54.000 -0.025 0.000 0.827 164 D CB -0.648 40.145 40.800 -0.013 0.000 1.006 164 D HN -0.083 nan 8.370 nan 0.000 0.490 165 G N 0.063 108.862 108.800 -0.002 0.000 2.599 165 G HA2 0.290 4.240 3.960 -0.018 0.000 0.264 165 G HA3 0.290 4.240 3.960 -0.018 0.000 0.264 165 G C -0.412 174.550 174.900 0.103 0.000 1.200 165 G CA -0.418 44.713 45.100 0.052 0.000 0.896 165 G HN 0.225 nan 8.290 nan 0.000 0.536 166 E N -0.386 119.893 120.200 0.132 0.000 2.234 166 E HA 0.397 4.736 4.350 -0.018 0.000 0.266 166 E C -1.388 175.323 176.600 0.185 0.000 0.877 166 E CA -0.847 55.656 56.400 0.171 0.000 0.758 166 E CB 1.776 31.552 29.700 0.126 0.000 1.170 166 E HN 0.284 nan 8.360 nan 0.000 0.415 167 L N 6.206 127.563 121.223 0.223 0.000 2.264 167 L HA 0.462 4.792 4.340 -0.018 0.000 0.289 167 L C -1.191 175.839 176.870 0.265 0.000 1.044 167 L CA -0.117 54.816 54.840 0.155 0.000 0.807 167 L CB 0.808 42.814 42.059 -0.088 0.000 1.192 167 L HN 0.549 nan 8.230 nan 0.000 0.425 168 I N 4.932 125.651 120.570 0.248 0.000 2.330 168 I HA 0.298 4.458 4.170 -0.018 0.000 0.289 168 I C -0.176 176.102 176.117 0.268 0.000 1.001 168 I CA -0.480 60.992 61.300 0.286 0.000 1.193 168 I CB 1.493 39.682 38.000 0.315 0.000 1.345 168 I HN 0.659 nan 8.210 nan 0.000 0.461 169 T N 4.241 118.937 114.554 0.236 0.000 2.770 169 T HA 0.435 4.774 4.350 -0.018 0.000 0.283 169 T C -0.533 174.159 174.700 -0.013 0.000 0.988 169 T CA -0.716 61.432 62.100 0.079 0.000 0.957 169 T CB 1.662 70.517 68.868 -0.022 0.000 0.930 169 T HN 0.263 nan 8.240 nan 0.000 0.443 170 L N 4.906 126.102 121.223 -0.045 0.000 2.334 170 L HA 0.461 4.791 4.340 -0.018 0.000 0.286 170 L C -0.038 176.863 176.870 0.051 0.000 1.108 170 L CA -0.564 54.249 54.840 -0.045 0.000 0.875 170 L CB -0.178 41.723 42.059 -0.264 0.000 1.246 170 L HN 0.772 nan 8.230 nan 0.000 0.439 171 M N 6.082 125.620 119.600 -0.103 0.000 2.194 171 M HA 0.229 4.698 4.480 -0.018 0.000 0.347 171 M C -1.085 175.357 176.300 0.236 0.000 1.439 171 M CA 0.377 55.565 55.300 -0.186 0.000 1.131 171 M CB 0.152 32.382 32.600 -0.618 0.000 1.733 171 M HN 0.594 nan 8.290 nan 0.000 0.467 172 Y N 6.072 126.519 120.300 0.244 0.000 2.521 172 Y HA 0.574 5.111 4.550 -0.022 0.000 0.332 172 Y C -2.929 173.123 175.900 0.253 0.000 1.121 172 Y CA -1.866 56.389 58.100 0.259 0.000 1.037 172 Y CB 2.162 40.832 38.460 0.351 0.000 1.330 172 Y HN 0.390 nan 8.280 nan 0.000 0.452 173 P HA 0.407 nan 4.420 nan 0.000 0.301 173 P C -0.772 176.478 177.300 -0.084 0.000 1.348 173 P CA -0.133 62.614 63.100 -0.588 0.000 0.826 173 P CB 1.729 32.910 31.700 -0.866 0.000 0.945 174 I N 4.084 124.671 120.570 0.029 0.000 2.243 174 I HA 0.161 4.320 4.170 -0.018 0.000 0.297 174 I C 0.973 177.124 176.117 0.056 0.000 1.161 174 I CA 0.389 61.731 61.300 0.071 0.000 1.298 174 I CB -0.372 37.686 38.000 0.097 0.000 1.475 174 I HN 0.408 nan 8.210 nan 0.000 0.561 175 T N -0.650 113.935 114.554 0.051 0.000 2.696 175 T HA 0.369 4.709 4.350 -0.018 0.000 0.291 175 T C 0.010 174.737 174.700 0.045 0.000 1.095 175 T CA -0.750 61.398 62.100 0.079 0.000 1.026 175 T CB 2.381 71.356 68.868 0.179 0.000 1.390 175 T HN 0.195 nan 8.240 nan 0.000 0.513 176 D N 0.266 120.703 120.400 0.061 0.000 2.440 176 D HA 0.122 4.752 4.640 -0.018 0.000 0.216 176 D C 0.535 176.836 176.300 0.002 0.000 1.150 176 D CA -0.182 53.827 54.000 0.014 0.000 0.832 176 D CB -0.144 40.672 40.800 0.028 0.000 0.992 176 D HN 0.700 nan 8.370 nan 0.000 0.502 177 H N -0.643 118.417 119.070 -0.016 0.000 2.607 177 H HA 0.374 4.918 4.556 -0.019 0.000 0.367 177 H C -0.274 175.043 175.328 -0.019 0.000 1.181 177 H CA -0.303 55.733 56.048 -0.021 0.000 1.402 177 H CB 1.119 30.860 29.762 -0.035 0.000 1.474 177 H HN -0.318 nan 8.280 nan 0.000 0.596 178 V N 1.499 121.419 119.914 0.010 0.000 2.532 178 V HA 0.492 4.602 4.120 -0.018 0.000 0.295 178 V C 0.870 176.989 176.094 0.041 0.000 1.041 178 V CA 0.556 62.834 62.300 -0.036 0.000 0.926 178 V CB 0.771 32.590 31.823 -0.007 0.000 0.992 178 V HN 1.307 nan 8.190 nan 0.000 0.457 179 G N 2.893 111.692 108.800 -0.002 0.000 2.757 179 G HA2 0.461 4.411 3.960 -0.018 0.000 0.638 179 G HA3 0.461 4.411 3.960 -0.018 0.000 0.638 179 G C -0.066 174.755 174.900 -0.133 0.000 1.344 179 G CA -0.207 44.880 45.100 -0.023 0.000 0.855 179 G HN 2.024 nan 8.290 nan 0.000 0.537 180 G N -1.197 107.345 108.800 -0.431 0.000 2.320 180 G HA2 0.778 4.728 3.960 -0.018 0.000 0.297 180 G HA3 0.778 4.728 3.960 -0.018 0.000 0.297 180 G C -3.360 171.007 174.900 -0.888 0.000 1.344 180 G CA 0.396 44.919 45.100 -0.962 0.000 0.851 180 G HN 1.080 nan 8.290 nan 0.000 0.567 181 P HA 0.358 nan 4.420 nan 0.000 0.274 181 P C -2.679 174.446 177.300 -0.292 0.000 1.237 181 P CA -1.330 61.414 63.100 -0.593 0.000 0.793 181 P CB 0.831 32.488 31.700 -0.072 0.000 0.977 182 P HA 0.131 nan 4.420 nan 0.000 0.276 182 P C -0.905 176.320 177.300 -0.126 0.000 1.230 182 P CA 0.175 63.211 63.100 -0.107 0.000 0.776 182 P CB 0.216 31.910 31.700 -0.011 0.000 0.888 183 Y N 1.528 121.845 120.300 0.029 0.000 2.299 183 Y HA 0.193 4.732 4.550 -0.019 0.000 0.326 183 Y C 1.615 177.462 175.900 -0.088 0.000 1.164 183 Y CA -0.289 57.782 58.100 -0.047 0.000 1.234 183 Y CB 0.897 39.275 38.460 -0.136 0.000 1.219 183 Y HN 0.362 nan 8.280 nan 0.000 0.497 184 K N 1.890 122.212 120.400 -0.129 0.000 2.355 184 K HA 0.499 4.808 4.320 -0.018 0.000 0.270 184 K C -0.627 175.968 176.600 -0.008 0.000 1.003 184 K CA -0.524 55.678 56.287 -0.141 0.000 0.957 184 K CB 0.699 32.998 32.500 -0.336 0.000 0.939 184 K HN 0.503 nan 8.250 nan 0.000 0.482 185 V N -1.502 118.445 119.914 0.055 0.000 3.160 185 V HA 0.640 4.749 4.120 -0.018 0.000 0.310 185 V C -1.638 174.540 176.094 0.140 0.000 1.181 185 V CA -0.827 61.553 62.300 0.133 0.000 1.047 185 V CB 1.953 33.946 31.823 0.285 0.000 1.068 185 V HN 1.137 nan 8.190 nan 0.000 0.441 186 D N -0.341 120.163 120.400 0.174 0.000 2.652 186 D HA 0.507 5.137 4.640 -0.018 0.000 0.285 186 D C 0.632 177.082 176.300 0.250 0.000 1.173 186 D CA -0.160 53.943 54.000 0.170 0.000 0.981 186 D CB 1.344 42.206 40.800 0.104 0.000 1.440 186 D HN 0.305 nan 8.370 nan 0.000 0.485 187 V N 0.313 120.340 119.914 0.188 0.000 2.332 187 V HA -0.231 3.878 4.120 -0.018 0.000 0.248 187 V C 2.461 178.718 176.094 0.272 0.000 1.055 187 V CA 2.672 65.104 62.300 0.220 0.000 1.038 187 V CB -1.159 30.742 31.823 0.131 0.000 0.651 187 V HN 0.766 nan 8.190 nan 0.000 0.450 188 S N -0.204 115.608 115.700 0.186 0.000 2.399 188 S HA -0.237 4.222 4.470 -0.018 0.000 0.231 188 S C 1.886 176.572 174.600 0.142 0.000 1.022 188 S CA 1.905 60.200 58.200 0.158 0.000 0.983 188 S CB -0.872 62.391 63.200 0.105 0.000 0.803 188 S HN 0.605 nan 8.310 nan 0.000 0.480 189 T N 1.566 116.199 114.554 0.130 0.000 2.746 189 T HA 0.020 4.359 4.350 -0.018 0.000 0.267 189 T C 1.262 175.927 174.700 -0.059 0.000 1.039 189 T CA 1.592 63.718 62.100 0.044 0.000 1.142 189 T CB -0.565 68.320 68.868 0.028 0.000 0.866 189 T HN 0.496 nan 8.240 nan 0.000 0.444 190 F N 1.427 121.296 119.950 -0.134 0.000 2.128 190 F HA 0.030 4.550 4.527 -0.013 0.000 0.295 190 F C 2.575 178.253 175.800 -0.202 0.000 1.100 190 F CA 0.910 58.713 58.000 -0.329 0.000 1.260 190 F CB -0.383 38.390 39.000 -0.377 0.000 1.009 190 F HN 0.160 nan 8.300 nan 0.000 0.476 191 E N 0.211 120.552 120.200 0.235 0.000 2.085 191 E HA -0.250 4.090 4.350 -0.018 0.000 0.194 191 E C 1.955 178.645 176.600 0.151 0.000 0.994 191 E CA 1.575 58.135 56.400 0.267 0.000 0.801 191 E CB -0.300 29.593 29.700 0.322 0.000 0.743 191 E HN 0.523 nan 8.360 nan 0.000 0.453 192 E N 0.058 120.326 120.200 0.113 0.000 2.204 192 E HA -0.142 4.197 4.350 -0.018 0.000 0.194 192 E C 2.116 178.766 176.600 0.083 0.000 0.989 192 E CA 1.313 57.766 56.400 0.089 0.000 0.824 192 E CB 0.208 29.947 29.700 0.066 0.000 0.756 192 E HN 0.261 nan 8.360 nan 0.000 0.477 193 V N -2.512 117.451 119.914 0.081 0.000 3.263 193 V HA 0.066 4.175 4.120 -0.018 0.000 0.248 193 V C 1.828 178.002 176.094 0.134 0.000 1.145 193 V CA 0.406 62.777 62.300 0.118 0.000 1.107 193 V CB -0.171 31.762 31.823 0.183 0.000 0.797 193 V HN 0.105 nan 8.190 nan 0.000 0.467 194 L N -0.119 121.144 121.223 0.067 0.000 2.202 194 L HA 0.100 4.429 4.340 -0.018 0.000 0.205 194 L C 2.582 179.621 176.870 0.281 0.000 1.083 194 L CA 0.754 55.648 54.840 0.090 0.000 0.790 194 L CB -0.220 41.580 42.059 -0.432 0.000 0.942 194 L HN 0.170 nan 8.230 nan 0.000 0.452 195 V N 0.488 120.540 119.914 0.231 0.000 2.307 195 V HA -0.124 3.986 4.120 -0.018 0.000 0.245 195 V C -0.318 175.885 176.094 0.182 0.000 1.045 195 V CA 1.734 64.190 62.300 0.260 0.000 1.024 195 V CB -1.517 30.453 31.823 0.244 0.000 0.651 195 V HN 0.331 nan 8.190 nan 0.000 0.449 196 P HA -0.076 nan 4.420 nan 0.000 0.225 196 P C 1.462 178.792 177.300 0.049 0.000 1.148 196 P CA 1.217 64.366 63.100 0.082 0.000 0.779 196 P CB -0.137 31.602 31.700 0.066 0.000 0.780 197 I N -6.256 114.354 120.570 0.066 0.000 3.928 197 I HA 0.514 4.673 4.170 -0.018 0.000 0.335 197 I C 0.894 176.946 176.117 -0.110 0.000 1.325 197 I CA 0.277 61.546 61.300 -0.052 0.000 1.107 197 I CB -0.362 37.603 38.000 -0.059 0.000 1.014 197 I HN 0.009 nan 8.210 nan 0.000 0.400 198 G N 0.922 109.756 108.800 0.056 0.000 2.143 198 G HA2 -0.190 3.760 3.960 -0.018 0.000 0.175 198 G HA3 -0.190 3.760 3.960 -0.018 0.000 0.175 198 G C -0.260 174.707 174.900 0.111 0.000 1.004 198 G CA -0.571 44.572 45.100 0.072 0.000 0.671 198 G HN 0.284 nan 8.290 nan 0.000 0.512 199 F N 0.590 120.693 119.950 0.255 0.000 2.377 199 F HA 0.720 5.237 4.527 -0.016 0.000 0.328 199 F C 0.641 176.625 175.800 0.306 0.000 1.094 199 F CA -0.327 57.843 58.000 0.283 0.000 1.093 199 F CB 1.681 40.853 39.000 0.287 0.000 1.214 199 F HN 0.081 nan 8.300 nan 0.000 0.518 200 K N 1.503 122.228 120.400 0.541 0.000 2.378 200 K HA 0.772 5.082 4.320 -0.018 0.000 0.252 200 K C -1.254 175.538 176.600 0.320 0.000 0.931 200 K CA -0.821 55.694 56.287 0.380 0.000 0.794 200 K CB 1.674 34.299 32.500 0.208 0.000 1.181 200 K HN 0.697 nan 8.250 nan 0.000 0.425 201 A N 3.535 126.400 122.820 0.075 0.000 2.451 201 A HA 0.188 4.497 4.320 -0.018 0.000 0.266 201 A C 0.880 178.309 177.584 -0.258 0.000 1.119 201 A CA -0.470 51.275 52.037 -0.486 0.000 0.786 201 A CB 0.400 18.921 19.000 -0.798 0.000 1.061 201 A HN 0.627 nan 8.150 nan 0.000 0.503 202 V N 2.530 122.291 119.914 -0.255 0.000 2.323 202 V HA -0.008 4.102 4.120 -0.018 0.000 0.244 202 V C 1.223 177.211 176.094 -0.176 0.000 1.041 202 V CA 2.096 64.307 62.300 -0.147 0.000 1.025 202 V CB -0.907 30.858 31.823 -0.096 0.000 0.656 202 V HN 1.173 nan 8.190 nan 0.000 0.451 203 S N -2.216 113.326 115.700 -0.264 0.000 2.578 203 S HA 0.639 5.099 4.470 -0.018 0.000 0.272 203 S C -1.407 173.026 174.600 -0.279 0.000 1.145 203 S CA -0.706 57.365 58.200 -0.215 0.000 0.835 203 S CB 2.137 65.258 63.200 -0.132 0.000 1.104 203 S HN -0.057 nan 8.310 nan 0.000 0.458 204 V N 1.541 121.334 119.914 -0.202 0.000 2.577 204 V HA 0.693 4.802 4.120 -0.018 0.000 0.303 204 V C -0.703 175.332 176.094 -0.097 0.000 1.042 204 V CA -0.363 61.835 62.300 -0.171 0.000 0.872 204 V CB 1.491 33.222 31.823 -0.153 0.000 0.998 204 V HN 1.003 nan 8.190 nan 0.000 0.423 205 E N 2.340 122.495 120.200 -0.075 0.000 2.408 205 E HA 0.487 4.826 4.350 -0.018 0.000 0.275 205 E C -1.257 175.326 176.600 -0.028 0.000 0.935 205 E CA -1.029 55.344 56.400 -0.045 0.000 0.775 205 E CB 2.163 31.841 29.700 -0.037 0.000 1.277 205 E HN 0.548 nan 8.360 nan 0.000 0.455 206 E N 1.327 121.515 120.200 -0.019 0.000 2.404 206 E HA 0.043 4.383 4.350 -0.018 0.000 0.261 206 E C -0.356 176.239 176.600 -0.009 0.000 1.074 206 E CA -0.096 56.297 56.400 -0.011 0.000 0.917 206 E CB 0.448 30.137 29.700 -0.017 0.000 0.965 206 E HN 0.305 nan 8.360 nan 0.000 0.433 207 N N 2.924 121.623 118.700 -0.000 0.000 2.589 207 N HA 0.129 4.858 4.740 -0.018 0.000 0.232 207 N C -1.958 173.529 175.510 -0.039 0.000 1.015 207 N CA -1.986 51.068 53.050 0.007 0.000 0.931 207 N CB 0.757 39.256 38.487 0.020 0.000 1.150 207 N HN 0.070 nan 8.380 nan 0.000 0.512 208 P HA -0.035 nan 4.420 nan 0.000 0.237 208 P C -0.079 176.970 177.300 -0.419 0.000 1.178 208 P CA 0.948 63.884 63.100 -0.274 0.000 0.766 208 P CB 0.173 31.653 31.700 -0.366 0.000 0.876 209 H N -0.664 118.362 119.070 -0.073 0.000 2.505 209 H HA 0.401 4.955 4.556 -0.003 0.000 0.289 209 H C 0.685 175.998 175.328 -0.025 0.000 1.052 209 H CA -0.491 55.517 56.048 -0.067 0.000 1.156 209 H CB 0.227 29.933 29.762 -0.093 0.000 1.507 209 H HN 0.084 nan 8.280 nan 0.000 0.548 210 A N 2.240 125.092 122.820 0.055 0.000 2.511 210 A HA 0.216 4.526 4.320 -0.018 0.000 0.242 210 A C 1.097 178.723 177.584 0.069 0.000 1.069 210 A CA -0.365 51.714 52.037 0.070 0.000 0.763 210 A CB -0.390 18.652 19.000 0.070 0.000 1.001 210 A HN 0.519 nan 8.150 nan 0.000 0.498 211 I N 0.546 121.169 120.570 0.087 0.000 2.938 211 I HA 0.260 4.419 4.170 -0.018 0.000 0.285 211 I C -1.928 174.234 176.117 0.075 0.000 1.182 211 I CA -1.721 59.624 61.300 0.075 0.000 1.388 211 I CB 0.235 38.283 38.000 0.079 0.000 1.390 211 I HN 0.328 nan 8.210 nan 0.000 0.600 212 P HA -0.150 nan 4.420 nan 0.000 0.216 212 P C 1.446 178.789 177.300 0.070 0.000 1.150 212 P CA 1.990 65.122 63.100 0.054 0.000 0.837 212 P CB -0.209 31.515 31.700 0.040 0.000 0.786 213 T N -3.515 111.089 114.554 0.082 0.000 3.072 213 T HA -0.002 4.337 4.350 -0.018 0.000 0.266 213 T C 1.493 176.284 174.700 0.152 0.000 1.127 213 T CA 0.740 62.901 62.100 0.101 0.000 1.107 213 T CB -0.465 68.462 68.868 0.099 0.000 0.910 213 T HN 0.178 nan 8.240 nan 0.000 0.513 214 R N 0.179 120.782 120.500 0.171 0.000 2.476 214 R HA 0.291 4.621 4.340 -0.018 0.000 0.276 214 R C 0.528 176.943 176.300 0.191 0.000 0.941 214 R CA -0.362 55.890 56.100 0.253 0.000 1.088 214 R CB 0.450 30.922 30.300 0.287 0.000 1.216 214 R HN 0.318 nan 8.270 nan 0.000 0.533 215 K N 1.024 121.498 120.400 0.123 0.000 2.451 215 K HA 0.011 4.321 4.320 -0.018 0.000 0.280 215 K C 0.760 177.411 176.600 0.085 0.000 1.020 215 K CA 1.173 57.512 56.287 0.086 0.000 1.008 215 K CB 0.359 32.891 32.500 0.054 0.000 0.917 215 K HN 0.273 nan 8.250 nan 0.000 0.478 216 G N 3.674 112.519 108.800 0.076 0.000 2.168 216 G HA2 -0.308 3.642 3.960 -0.018 0.000 0.263 216 G HA3 -0.308 3.642 3.960 -0.018 0.000 0.263 216 G C 0.318 175.274 174.900 0.092 0.000 0.977 216 G CA 0.821 45.962 45.100 0.069 0.000 0.659 216 G HN 0.731 nan 8.290 nan 0.000 0.533 217 K N 0.307 120.790 120.400 0.138 0.000 2.438 217 K HA 0.301 4.611 4.320 -0.018 0.000 0.205 217 K C 0.415 177.163 176.600 0.247 0.000 1.033 217 K CA 0.541 56.927 56.287 0.164 0.000 1.089 217 K CB 0.619 33.224 32.500 0.174 0.000 0.857 217 K HN 0.763 nan 8.250 nan 0.000 0.522 218 E N 0.417 120.749 120.200 0.221 0.000 2.372 218 E HA 0.403 4.742 4.350 -0.018 0.000 0.279 218 E C -1.457 175.209 176.600 0.110 0.000 0.946 218 E CA -1.106 55.433 56.400 0.232 0.000 0.769 218 E CB 1.888 31.794 29.700 0.343 0.000 1.230 218 E HN -0.171 nan 8.360 nan 0.000 0.442 219 K N 1.357 121.794 120.400 0.062 0.000 2.469 219 K HA 0.401 4.711 4.320 -0.018 0.000 0.254 219 K C -1.366 175.213 176.600 -0.035 0.000 0.939 219 K CA -1.111 55.179 56.287 0.004 0.000 0.812 219 K CB 2.379 34.873 32.500 -0.010 0.000 1.301 219 K HN 0.412 nan 8.250 nan 0.000 0.433 220 L N 1.530 122.731 121.223 -0.035 0.000 2.290 220 L HA 0.481 4.811 4.340 -0.018 0.000 0.284 220 L C -0.217 176.604 176.870 -0.082 0.000 1.078 220 L CA 0.479 55.297 54.840 -0.036 0.000 0.815 220 L CB 1.017 43.071 42.059 -0.009 0.000 1.162 220 L HN 0.736 nan 8.230 nan 0.000 0.435 221 G N 5.050 113.799 108.800 -0.085 0.000 2.495 221 G HA2 0.637 4.587 3.960 -0.018 0.000 0.318 221 G HA3 0.637 4.587 3.960 -0.018 0.000 0.318 221 G C -1.066 173.727 174.900 -0.177 0.000 1.257 221 G CA -0.779 44.191 45.100 -0.216 0.000 0.962 221 G HN 0.575 nan 8.290 nan 0.000 0.483 222 R N 0.517 120.790 120.500 -0.378 0.000 2.437 222 R HA 0.464 4.793 4.340 -0.018 0.000 0.310 222 R C -1.508 174.566 176.300 -0.376 0.000 0.955 222 R CA -0.563 55.420 56.100 -0.195 0.000 0.851 222 R CB 2.051 32.292 30.300 -0.098 0.000 1.161 222 R HN 0.558 nan 8.270 nan 0.000 0.446 223 W N 2.517 123.834 121.300 0.029 0.000 2.785 223 W HA 0.492 5.144 4.660 -0.013 0.000 0.333 223 W C -0.190 176.458 176.519 0.216 0.000 1.062 223 W CA -0.763 56.633 57.345 0.084 0.000 1.233 223 W CB 1.362 30.770 29.460 -0.085 0.000 1.413 223 W HN 0.021 nan 8.180 nan 0.000 0.489 224 K N 1.835 122.527 120.400 0.488 0.000 2.385 224 K HA 0.444 4.754 4.320 -0.018 0.000 0.248 224 K C -0.589 176.201 176.600 0.317 0.000 0.955 224 K CA -1.320 55.176 56.287 0.349 0.000 0.816 224 K CB 2.415 35.019 32.500 0.172 0.000 1.250 224 K HN 0.423 nan 8.250 nan 0.000 0.434 225 K N 2.053 122.487 120.400 0.056 0.000 2.368 225 K HA 0.140 4.450 4.320 -0.018 0.000 0.282 225 K C 1.615 178.222 176.600 0.011 0.000 1.035 225 K CA -0.063 56.152 56.287 -0.119 0.000 0.973 225 K CB 0.436 32.749 32.500 -0.312 0.000 0.957 225 K HN 0.576 nan 8.250 nan 0.000 0.474 226 I N -0.998 119.600 120.570 0.048 0.000 2.546 226 I HA -0.080 4.079 4.170 -0.018 0.000 0.255 226 I C -0.048 176.091 176.117 0.037 0.000 1.163 226 I CA 0.774 62.110 61.300 0.060 0.000 1.457 226 I CB 0.040 38.087 38.000 0.078 0.000 1.092 226 I HN 0.316 nan 8.210 nan 0.000 0.434 227 N N 1.725 120.442 118.700 0.028 0.000 2.314 227 N HA 0.454 5.184 4.740 -0.018 0.000 0.294 227 N C -1.093 174.420 175.510 0.004 0.000 1.029 227 N CA -0.490 52.572 53.050 0.020 0.000 0.845 227 N CB 3.004 41.508 38.487 0.029 0.000 1.321 227 N HN 0.045 nan 8.380 nan 0.000 0.481 228 L N 0.000 121.222 121.223 -0.002 0.000 2.949 228 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 228 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 228 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502