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 1p2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE TSQSMSGIPS RFSGSGSGTD FTLSINSVET EDFGVYFcQQ SGSWPRTFGG DATA SEQUENCE GTKLDIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 0.953 121.516 120.570 -0.012 0.000 2.396 2 I HA 0.139 4.309 4.170 0.000 0.000 0.289 2 I C 0.485 176.586 176.117 -0.027 0.000 1.056 2 I CA -0.086 61.201 61.300 -0.021 0.000 1.365 2 I CB 0.697 38.669 38.000 -0.046 0.000 1.407 2 I HN 0.230 nan 8.210 nan 0.000 0.509 3 E N 7.573 127.767 120.200 -0.009 0.000 2.146 3 E HA 0.406 4.756 4.350 0.000 0.000 0.282 3 E C -1.299 175.298 176.600 -0.005 0.000 0.989 3 E CA -0.358 56.041 56.400 -0.002 0.000 0.799 3 E CB 0.872 30.580 29.700 0.012 0.000 1.088 3 E HN 0.440 nan 8.360 nan 0.000 0.397 4 L N 4.621 125.836 121.223 -0.013 0.000 2.280 4 L HA 0.401 4.741 4.340 0.000 0.000 0.287 4 L C -0.344 176.539 176.870 0.022 0.000 1.023 4 L CA -0.671 54.159 54.840 -0.018 0.000 0.819 4 L CB 1.632 43.641 42.059 -0.083 0.000 1.212 4 L HN 0.528 nan 8.230 nan 0.000 0.420 5 T N 2.972 117.551 114.554 0.041 0.000 2.743 5 T HA 0.286 4.636 4.350 0.000 0.000 0.292 5 T C -0.156 174.592 174.700 0.081 0.000 0.972 5 T CA -0.401 61.734 62.100 0.059 0.000 0.967 5 T CB 1.104 70.005 68.868 0.055 0.000 0.926 5 T HN 0.474 nan 8.240 nan 0.000 0.459 6 Q N 1.921 121.776 119.800 0.093 0.000 2.271 6 Q HA 0.574 4.914 4.340 0.000 0.000 0.258 6 Q C -0.509 175.558 176.000 0.113 0.000 0.936 6 Q CA -0.491 55.389 55.803 0.128 0.000 0.909 6 Q CB 1.585 30.411 28.738 0.146 0.000 1.253 6 Q HN 0.619 nan 8.270 nan 0.000 0.440 7 S N 3.330 119.104 115.700 0.124 0.000 2.571 7 S HA 0.694 5.164 4.470 0.000 0.000 0.284 7 S C -2.645 172.006 174.600 0.086 0.000 1.128 7 S CA -1.504 56.750 58.200 0.090 0.000 0.970 7 S CB 1.239 64.484 63.200 0.075 0.000 1.039 7 S HN 0.325 nan 8.310 nan 0.000 0.485 8 P HA 0.490 nan 4.420 nan 0.000 0.297 8 P C 0.183 177.515 177.300 0.054 0.000 1.307 8 P CA -0.510 62.619 63.100 0.049 0.000 0.773 8 P CB 0.611 32.331 31.700 0.034 0.000 1.265 9 A N -0.902 121.943 122.820 0.042 0.000 2.016 9 A HA 0.163 4.483 4.320 0.000 0.000 0.217 9 A C 0.907 178.512 177.584 0.035 0.000 1.162 9 A CA 1.796 53.856 52.037 0.039 0.000 0.662 9 A CB -1.121 17.897 19.000 0.030 0.000 0.812 9 A HN 0.677 nan 8.150 nan 0.000 0.450 10 T N -3.405 111.170 114.554 0.035 0.000 2.864 10 T HA 0.697 5.047 4.350 0.000 0.000 0.299 10 T C -1.083 173.643 174.700 0.043 0.000 1.166 10 T CA -0.730 61.395 62.100 0.042 0.000 1.007 10 T CB 1.418 70.305 68.868 0.032 0.000 1.219 10 T HN 0.188 nan 8.240 nan 0.000 0.506 11 L N 1.084 122.342 121.223 0.057 0.000 2.526 11 L HA 0.648 4.988 4.340 0.000 0.000 0.263 11 L C -0.638 176.276 176.870 0.074 0.000 0.943 11 L CA -0.929 53.940 54.840 0.049 0.000 0.859 11 L CB 2.522 44.597 42.059 0.026 0.000 1.313 11 L HN 0.825 nan 8.230 nan 0.000 0.406 12 S N 2.209 117.951 115.700 0.070 0.000 2.530 12 S HA 0.711 5.181 4.470 0.000 0.000 0.322 12 S C -1.140 173.503 174.600 0.071 0.000 1.085 12 S CA -0.472 57.788 58.200 0.100 0.000 1.096 12 S CB 1.433 64.704 63.200 0.118 0.000 0.988 12 S HN 0.405 nan 8.310 nan 0.000 0.466 13 V N 5.137 125.090 119.914 0.064 0.000 2.789 13 V HA 0.652 4.772 4.120 0.000 0.000 0.311 13 V C -0.238 175.866 176.094 0.017 0.000 1.073 13 V CA -0.341 61.977 62.300 0.029 0.000 0.921 13 V CB 2.256 34.083 31.823 0.006 0.000 1.009 13 V HN 0.871 nan 8.190 nan 0.000 0.426 14 T N 8.519 123.073 114.554 -0.000 0.000 2.869 14 T HA 0.374 4.724 4.350 0.000 0.000 0.295 14 T C -2.616 172.069 174.700 -0.025 0.000 0.987 14 T CA -0.631 61.458 62.100 -0.018 0.000 1.109 14 T CB 1.112 69.969 68.868 -0.018 0.000 0.932 14 T HN 0.639 nan 8.240 nan 0.000 0.518 15 P HA 0.139 nan 4.420 nan 0.000 0.264 15 P C 1.127 178.406 177.300 -0.035 0.000 1.179 15 P CA 1.033 64.115 63.100 -0.030 0.000 0.763 15 P CB 0.213 31.894 31.700 -0.031 0.000 0.806 16 G N 1.315 110.090 108.800 -0.042 0.000 2.284 16 G HA2 -0.215 3.745 3.960 0.000 0.000 0.247 16 G HA3 -0.215 3.745 3.960 0.000 0.000 0.247 16 G C 0.109 174.979 174.900 -0.052 0.000 1.012 16 G CA 0.017 45.089 45.100 -0.046 0.000 0.618 16 G HN 0.528 nan 8.290 nan 0.000 0.521 17 D N 0.828 121.199 120.400 -0.049 0.000 2.329 17 D HA 0.631 5.271 4.640 0.000 0.000 0.246 17 D C 0.288 176.545 176.300 -0.072 0.000 1.111 17 D CA 0.361 54.331 54.000 -0.051 0.000 0.941 17 D CB 1.246 42.024 40.800 -0.038 0.000 1.169 17 D HN 0.169 nan 8.370 nan 0.000 0.441 18 S N -0.178 115.477 115.700 -0.075 0.000 2.472 18 S HA 0.686 5.156 4.470 0.000 0.000 0.303 18 S C -0.362 174.183 174.600 -0.092 0.000 1.099 18 S CA -0.792 57.349 58.200 -0.099 0.000 1.077 18 S CB 1.357 64.501 63.200 -0.094 0.000 1.031 18 S HN 0.327 nan 8.310 nan 0.000 0.487 19 V N -0.077 119.767 119.914 -0.117 0.000 3.141 19 V HA 0.911 5.031 4.120 0.000 0.000 0.312 19 V C -0.513 175.501 176.094 -0.133 0.000 1.157 19 V CA -0.817 61.418 62.300 -0.108 0.000 1.041 19 V CB 1.877 33.639 31.823 -0.101 0.000 1.071 19 V HN 0.704 nan 8.190 nan 0.000 0.441 20 S N 1.309 116.941 115.700 -0.113 0.000 2.536 20 S HA 0.892 5.362 4.470 0.000 0.000 0.287 20 S C -1.173 173.358 174.600 -0.115 0.000 1.101 20 S CA -0.492 57.632 58.200 -0.127 0.000 0.950 20 S CB 1.512 64.662 63.200 -0.083 0.000 1.056 20 S HN 0.655 nan 8.310 nan 0.000 0.481 21 L N 1.793 122.919 121.223 -0.160 0.000 2.362 21 L HA 0.690 5.030 4.340 0.000 0.000 0.271 21 L C 0.149 177.055 176.870 0.059 0.000 1.002 21 L CA -0.194 54.602 54.840 -0.073 0.000 0.818 21 L CB 1.948 43.918 42.059 -0.147 0.000 1.298 21 L HN 0.668 nan 8.230 nan 0.000 0.420 22 S N 1.346 117.160 115.700 0.190 0.000 2.501 22 S HA 0.724 5.194 4.470 0.000 0.000 0.301 22 S C -1.118 173.711 174.600 0.381 0.000 1.096 22 S CA -0.454 57.910 58.200 0.273 0.000 1.063 22 S CB 1.107 64.400 63.200 0.154 0.000 1.042 22 S HN 0.763 nan 8.310 nan 0.000 0.494 23 c N 6.111 124.958 118.600 0.411 0.000 2.505 23 c HA 0.652 5.222 4.570 0.000 0.000 0.342 23 c C -0.939 173.312 174.090 0.268 0.000 1.121 23 c CA -0.555 55.929 56.329 0.257 0.000 1.306 23 c CB -0.021 42.510 42.510 0.035 0.000 1.897 23 c HN 1.025 nan 8.230 nan 0.000 0.446 24 R N 4.114 124.718 120.500 0.174 0.000 2.494 24 R HA 0.736 5.076 4.340 0.000 0.000 0.305 24 R C -0.357 176.016 176.300 0.122 0.000 0.959 24 R CA -0.307 55.892 56.100 0.164 0.000 0.864 24 R CB 1.971 32.332 30.300 0.102 0.000 1.159 24 R HN 0.808 nan 8.270 nan 0.000 0.446 25 A N 1.166 124.078 122.820 0.152 0.000 2.301 25 A HA 0.248 4.568 4.320 0.000 0.000 0.312 25 A C 1.103 178.725 177.584 0.063 0.000 1.182 25 A CA -0.601 51.490 52.037 0.091 0.000 0.826 25 A CB 0.927 20.001 19.000 0.124 0.000 1.134 25 A HN 0.883 nan 8.150 nan 0.000 0.501 26 S N 1.021 116.743 115.700 0.036 0.000 2.469 26 S HA -0.041 4.429 4.470 0.000 0.000 0.238 26 S C 0.569 175.187 174.600 0.030 0.000 0.998 26 S CA 1.150 59.368 58.200 0.029 0.000 0.957 26 S CB -0.555 62.657 63.200 0.020 0.000 0.764 26 S HN 0.982 nan 8.310 nan 0.000 0.514 27 Q N -0.250 119.571 119.800 0.035 0.000 2.472 27 Q HA 0.541 4.881 4.340 0.000 0.000 0.281 27 Q C -0.969 175.061 176.000 0.050 0.000 0.997 27 Q CA -0.829 54.995 55.803 0.035 0.000 0.828 27 Q CB 1.045 29.799 28.738 0.027 0.000 1.443 27 Q HN 0.001 nan 8.270 nan 0.000 0.390 28 S N 1.246 116.977 115.700 0.050 0.000 2.563 28 S HA 0.097 4.567 4.470 0.000 0.000 0.294 28 S C 0.649 175.293 174.600 0.073 0.000 1.279 28 S CA 0.161 58.402 58.200 0.068 0.000 1.069 28 S CB -0.228 63.001 63.200 0.049 0.000 0.828 28 S HN 0.646 nan 8.310 nan 0.000 0.497 29 I N 2.261 122.900 120.570 0.115 0.000 3.813 29 I HA 0.352 4.522 4.170 0.000 0.000 0.323 29 I C 0.586 176.770 176.117 0.111 0.000 1.536 29 I CA -0.308 61.032 61.300 0.068 0.000 1.083 29 I CB -0.332 37.655 38.000 -0.022 0.000 1.265 29 I HN 0.716 nan 8.210 nan 0.000 0.507 30 S N 3.842 119.629 115.700 0.146 0.000 4.054 30 S HA -0.353 4.117 4.470 0.000 0.000 0.618 30 S C 0.788 175.534 174.600 0.243 0.000 2.026 30 S CA 2.343 60.631 58.200 0.147 0.000 4.205 30 S CB -1.588 61.675 63.200 0.105 0.000 0.233 30 S HN 0.964 nan 8.310 nan 0.000 0.612 31 N N 0.842 119.663 118.700 0.202 0.000 2.238 31 N HA 0.277 5.017 4.740 0.000 0.000 0.222 31 N C -0.355 175.233 175.510 0.130 0.000 1.133 31 N CA 0.004 53.204 53.050 0.250 0.000 0.854 31 N CB -0.472 38.152 38.487 0.228 0.000 1.041 31 N HN 0.474 nan 8.380 nan 0.000 0.510 32 N N 1.252 119.959 118.700 0.012 0.000 3.243 32 N HA 0.154 4.894 4.740 0.000 0.000 0.310 32 N C -1.395 173.699 175.510 -0.694 0.000 1.313 32 N CA -0.156 52.775 53.050 -0.198 0.000 1.204 32 N CB 0.306 38.761 38.487 -0.053 0.000 1.483 32 N HN 0.322 nan 8.380 nan 0.000 0.553 33 L N 0.697 121.339 121.223 -0.968 0.000 2.408 33 L HA 0.450 4.790 4.340 0.000 0.000 0.268 33 L C -1.211 174.923 176.870 -1.227 0.000 0.986 33 L CA -0.735 53.385 54.840 -1.200 0.000 0.820 33 L CB 1.211 42.376 42.059 -1.491 0.000 1.303 33 L HN 0.265 nan 8.230 nan 0.000 0.411 34 H N 2.177 120.916 119.070 -0.551 0.000 2.747 34 H HA 0.396 4.952 4.556 0.000 0.000 0.371 34 H C -1.713 173.329 175.328 -0.476 0.000 1.161 34 H CA -0.561 55.225 56.048 -0.437 0.000 1.167 34 H CB 1.336 30.843 29.762 -0.425 0.000 1.732 34 H HN 0.593 nan 8.280 nan 0.000 0.544 35 W N 1.171 122.350 121.300 -0.201 0.000 2.666 35 W HA 0.475 5.135 4.660 0.000 0.000 0.334 35 W C -0.926 175.417 176.519 -0.293 0.000 1.051 35 W CA -0.432 56.866 57.345 -0.078 0.000 1.224 35 W CB 1.126 30.586 29.460 -0.000 0.000 1.405 35 W HN 0.399 nan 8.180 nan 0.000 0.513 36 Y N 0.482 121.015 120.300 0.388 0.000 2.581 36 Y HA 0.402 4.952 4.550 0.000 0.000 0.345 36 Y C -0.359 175.638 175.900 0.161 0.000 1.036 36 Y CA -1.596 56.643 58.100 0.232 0.000 1.042 36 Y CB 2.086 40.680 38.460 0.223 0.000 1.289 36 Y HN 0.309 nan 8.280 nan 0.000 0.471 37 Q N 2.198 122.053 119.800 0.092 0.000 2.330 37 Q HA 0.421 4.761 4.340 0.000 0.000 0.269 37 Q C -1.700 174.210 176.000 -0.151 0.000 1.022 37 Q CA -0.816 54.781 55.803 -0.343 0.000 0.796 37 Q CB 2.152 30.597 28.738 -0.487 0.000 1.271 37 Q HN 0.829 nan 8.270 nan 0.000 0.450 38 Q N 3.700 123.399 119.800 -0.169 0.000 2.304 38 Q HA 0.369 4.709 4.340 0.000 0.000 0.270 38 Q C -1.222 174.710 176.000 -0.113 0.000 1.035 38 Q CA -0.778 55.004 55.803 -0.036 0.000 0.781 38 Q CB 1.493 30.347 28.738 0.193 0.000 1.261 38 Q HN 0.440 nan 8.270 nan 0.000 0.444 39 K N 1.265 121.598 120.400 -0.111 0.000 2.098 39 K HA 0.377 4.697 4.320 0.000 0.000 0.244 39 K C -0.339 176.249 176.600 -0.020 0.000 1.014 39 K CA -0.446 55.774 56.287 -0.112 0.000 0.917 39 K CB 1.429 33.853 32.500 -0.125 0.000 1.072 39 K HN 0.625 nan 8.250 nan 0.000 0.477 40 S N 1.657 117.376 115.700 0.031 0.000 2.549 40 S HA 0.013 4.483 4.470 0.000 0.000 0.283 40 S C 0.191 174.838 174.600 0.078 0.000 1.320 40 S CA 0.031 58.244 58.200 0.022 0.000 1.058 40 S CB -0.102 63.145 63.200 0.079 0.000 0.882 40 S HN 0.607 nan 8.310 nan 0.000 0.498 41 H N -0.257 118.831 119.070 0.029 0.000 3.047 41 H HA -0.128 4.428 4.556 0.000 0.000 0.263 41 H C 0.025 175.353 175.328 0.001 0.000 1.168 41 H CA 1.289 57.346 56.048 0.015 0.000 1.152 41 H CB -1.210 28.566 29.762 0.023 0.000 1.278 41 H HN 0.691 nan 8.280 nan 0.000 0.339 42 E N -0.258 119.981 120.200 0.066 0.000 2.359 42 E HA 0.510 4.860 4.350 0.000 0.000 0.266 42 E C -0.152 176.445 176.600 -0.006 0.000 0.920 42 E CA -0.778 55.640 56.400 0.030 0.000 0.788 42 E CB 1.744 31.452 29.700 0.012 0.000 1.279 42 E HN 0.011 nan 8.360 nan 0.000 0.438 43 S N 1.904 117.596 115.700 -0.014 0.000 2.580 43 S HA 0.271 4.741 4.470 0.000 0.000 0.274 43 S C -2.274 172.309 174.600 -0.027 0.000 1.329 43 S CA -1.074 57.104 58.200 -0.037 0.000 1.036 43 S CB 0.429 63.611 63.200 -0.029 0.000 0.919 43 S HN 0.278 nan 8.310 nan 0.000 0.515 44 P HA 0.173 nan 4.420 nan 0.000 0.267 44 P C -0.426 176.933 177.300 0.099 0.000 1.200 44 P CA -0.214 62.895 63.100 0.016 0.000 0.772 44 P CB 0.432 32.062 31.700 -0.116 0.000 0.855 45 R N 2.953 123.534 120.500 0.134 0.000 2.387 45 R HA 0.384 4.724 4.340 0.000 0.000 0.314 45 R C -1.036 175.343 176.300 0.133 0.000 0.958 45 R CA -1.248 54.909 56.100 0.094 0.000 0.846 45 R CB 0.347 30.642 30.300 -0.008 0.000 1.147 45 R HN 0.383 nan 8.270 nan 0.000 0.447 46 L N 5.235 126.503 121.223 0.075 0.000 2.455 46 L HA 0.149 4.489 4.340 0.000 0.000 0.272 46 L C 0.272 177.033 176.870 -0.181 0.000 1.174 46 L CA 0.739 55.461 54.840 -0.196 0.000 0.869 46 L CB 0.551 42.499 42.059 -0.184 0.000 1.130 46 L HN 0.793 nan 8.230 nan 0.000 0.474 47 L N 4.903 125.988 121.223 -0.229 0.000 2.515 47 L HA 0.331 4.671 4.340 0.000 0.000 0.202 47 L C -0.146 176.670 176.870 -0.091 0.000 1.056 47 L CA -0.076 54.653 54.840 -0.185 0.000 0.847 47 L CB 0.199 42.099 42.059 -0.265 0.000 1.131 47 L HN 0.416 nan 8.230 nan 0.000 0.484 48 I N 1.427 121.973 120.570 -0.040 0.000 2.498 48 I HA 0.270 4.440 4.170 0.000 0.000 0.290 48 I C -0.678 175.472 176.117 0.056 0.000 1.032 48 I CA -0.427 60.912 61.300 0.065 0.000 1.073 48 I CB 1.824 39.935 38.000 0.184 0.000 1.251 48 I HN 0.199 nan 8.210 nan 0.000 0.426 49 K N 4.487 124.941 120.400 0.089 0.000 2.259 49 K HA 0.541 4.861 4.320 0.000 0.000 0.249 49 K C -0.954 175.797 176.600 0.251 0.000 0.942 49 K CA -0.802 55.570 56.287 0.142 0.000 0.816 49 K CB 1.391 33.926 32.500 0.059 0.000 1.155 49 K HN 0.394 nan 8.250 nan 0.000 0.428 50 Y N 1.526 122.008 120.300 0.303 0.000 3.001 50 Y HA -0.333 4.217 4.550 0.000 0.000 0.199 50 Y C 0.458 176.397 175.900 0.065 0.000 1.320 50 Y CA 1.181 59.333 58.100 0.087 0.000 0.974 50 Y CB -2.343 36.188 38.460 0.117 0.000 1.291 50 Y HN 1.109 nan 8.280 nan 0.000 0.465 51 T N -3.214 111.401 114.554 0.101 0.000 12.380 51 T HA -0.383 3.967 4.350 0.000 0.000 0.415 51 T C 1.046 175.907 174.700 0.268 0.000 1.471 51 T CA 2.323 64.570 62.100 0.245 0.000 2.420 51 T CB -1.399 67.665 68.868 0.328 0.000 2.818 51 T HN 1.003 nan 8.240 nan 0.000 0.798 52 S N 0.002 115.828 115.700 0.210 0.000 2.817 52 S HA 0.325 4.795 4.470 0.000 0.000 0.262 52 S C 0.039 174.719 174.600 0.133 0.000 1.051 52 S CA -0.465 57.829 58.200 0.157 0.000 1.185 52 S CB 0.410 63.686 63.200 0.127 0.000 1.152 52 S HN 0.597 nan 8.310 nan 0.000 0.653 53 Q N 3.556 123.450 119.800 0.156 0.000 2.324 53 Q HA 0.312 4.652 4.340 0.000 0.000 0.257 53 Q C -0.358 175.705 176.000 0.105 0.000 1.080 53 Q CA -0.250 55.631 55.803 0.130 0.000 0.907 53 Q CB 0.729 29.567 28.738 0.165 0.000 1.274 53 Q HN 0.603 nan 8.270 nan 0.000 0.434 54 S N 3.143 118.892 115.700 0.082 0.000 2.510 54 S HA 0.183 4.653 4.470 0.000 0.000 0.279 54 S C 0.416 175.045 174.600 0.049 0.000 1.284 54 S CA -0.759 57.482 58.200 0.068 0.000 1.059 54 S CB 0.687 63.931 63.200 0.073 0.000 0.901 54 S HN 0.560 nan 8.310 nan 0.000 0.491 55 M N 3.930 123.545 119.600 0.024 0.000 2.250 55 M HA 0.048 4.528 4.480 0.000 0.000 0.337 55 M C 0.792 177.103 176.300 0.018 0.000 1.161 55 M CA 0.320 55.624 55.300 0.007 0.000 1.088 55 M CB 0.553 33.134 32.600 -0.031 0.000 1.639 55 M HN 1.077 nan 8.290 nan 0.000 0.447 56 S N 2.325 118.036 115.700 0.018 0.000 2.560 56 S HA 0.421 4.891 4.470 0.000 0.000 0.284 56 S C 1.087 175.699 174.600 0.020 0.000 1.327 56 S CA 0.078 58.291 58.200 0.022 0.000 1.055 56 S CB 0.688 63.900 63.200 0.020 0.000 0.868 56 S HN 1.196 nan 8.310 nan 0.000 0.506 57 G N 1.746 110.562 108.800 0.026 0.000 2.179 57 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 57 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 57 G C 0.074 174.996 174.900 0.038 0.000 0.977 57 G CA 0.172 45.288 45.100 0.027 0.000 0.641 57 G HN 0.713 nan 8.290 nan 0.000 0.533 58 I N 1.746 122.343 120.570 0.045 0.000 2.472 58 I HA 0.317 4.487 4.170 0.000 0.000 0.290 58 I C -1.501 174.701 176.117 0.142 0.000 1.016 58 I CA -2.744 58.599 61.300 0.072 0.000 1.348 58 I CB 0.340 38.360 38.000 0.034 0.000 1.417 58 I HN -0.134 nan 8.210 nan 0.000 0.521 59 P HA -0.005 nan 4.420 nan 0.000 0.264 59 P C 0.911 178.324 177.300 0.187 0.000 1.183 59 P CA 0.141 63.366 63.100 0.208 0.000 0.763 59 P CB 0.458 32.320 31.700 0.270 0.000 0.807 60 S N 3.508 119.253 115.700 0.075 0.000 2.469 60 S HA -0.216 4.254 4.470 0.000 0.000 0.238 60 S C 1.534 176.121 174.600 -0.022 0.000 0.998 60 S CA 0.726 58.948 58.200 0.037 0.000 0.957 60 S CB -0.630 62.575 63.200 0.009 0.000 0.764 60 S HN 0.615 nan 8.310 nan 0.000 0.514 61 R N 0.052 120.479 120.500 -0.121 0.000 2.328 61 R HA 0.094 4.434 4.340 0.000 0.000 0.207 61 R C -0.661 175.371 176.300 -0.448 0.000 1.056 61 R CA 0.367 56.283 56.100 -0.306 0.000 1.016 61 R CB -0.502 29.538 30.300 -0.434 0.000 0.872 61 R HN 0.409 nan 8.270 nan 0.000 0.471 62 F N 1.191 121.114 119.950 -0.045 0.000 2.404 62 F HA 0.383 4.910 4.527 0.000 0.000 0.354 62 F C 0.004 175.760 175.800 -0.073 0.000 1.122 62 F CA -0.450 57.508 58.000 -0.070 0.000 1.080 62 F CB 1.949 40.926 39.000 -0.037 0.000 1.131 62 F HN -0.115 nan 8.300 nan 0.000 0.471 63 S N 1.228 116.952 115.700 0.039 0.000 2.570 63 S HA 0.866 5.336 4.470 0.000 0.000 0.286 63 S C -0.210 174.358 174.600 -0.053 0.000 1.099 63 S CA -0.947 57.254 58.200 0.001 0.000 0.913 63 S CB 2.064 65.247 63.200 -0.028 0.000 1.085 63 S HN 0.837 nan 8.310 nan 0.000 0.480 64 G N 0.829 109.626 108.800 -0.005 0.000 2.524 64 G HA2 0.729 4.689 3.960 0.000 0.000 0.310 64 G HA3 0.729 4.689 3.960 0.000 0.000 0.310 64 G C -0.859 174.091 174.900 0.084 0.000 1.279 64 G CA -0.632 44.474 45.100 0.010 0.000 0.974 64 G HN 0.926 nan 8.290 nan 0.000 0.484 65 S N -0.676 115.102 115.700 0.130 0.000 2.688 65 S HA 0.963 5.433 4.470 0.000 0.000 0.275 65 S C 0.006 174.703 174.600 0.161 0.000 1.175 65 S CA 0.055 58.327 58.200 0.120 0.000 0.818 65 S CB 1.574 64.801 63.200 0.045 0.000 1.157 65 S HN 2.659 nan 8.310 nan 0.000 0.482 66 G N -0.305 108.518 108.800 0.039 0.000 2.408 66 G HA2 0.428 4.388 3.960 0.000 0.000 0.682 66 G HA3 0.428 4.388 3.960 0.000 0.000 0.682 66 G C -0.802 173.950 174.900 -0.247 0.000 1.303 66 G CA -0.258 44.746 45.100 -0.159 0.000 0.966 66 G HN 1.766 nan 8.290 nan 0.000 0.560 67 S N -1.179 114.168 115.700 -0.588 0.000 2.606 67 S HA 0.739 5.209 4.470 0.000 0.000 0.290 67 S C 0.872 175.224 174.600 -0.414 0.000 1.103 67 S CA 1.161 59.149 58.200 -0.353 0.000 0.870 67 S CB 0.964 64.098 63.200 -0.110 0.000 1.077 67 S HN 2.917 nan 8.310 nan 0.000 0.448 68 G N 2.276 110.996 108.800 -0.135 0.000 4.886 68 G HA2 -0.355 3.605 3.960 0.000 0.000 0.305 68 G HA3 -0.355 3.605 3.960 0.000 0.000 0.305 68 G C 0.882 175.800 174.900 0.029 0.000 1.483 68 G CA 1.585 46.665 45.100 -0.033 0.000 1.029 68 G HN 1.864 nan 8.290 nan 0.000 0.746 69 T N -2.785 111.698 114.554 -0.118 0.000 3.016 69 T HA 0.441 4.791 4.350 0.000 0.000 0.271 69 T C -0.084 174.593 174.700 -0.038 0.000 0.968 69 T CA 1.196 63.321 62.100 0.041 0.000 0.891 69 T CB 0.976 69.864 68.868 0.034 0.000 1.149 69 T HN 0.637 nan 8.240 nan 0.000 0.524 70 D N 0.524 120.697 120.400 -0.379 0.000 2.481 70 D HA 0.547 5.187 4.640 0.000 0.000 0.246 70 D C -1.434 174.560 176.300 -0.510 0.000 1.109 70 D CA -0.718 53.138 54.000 -0.241 0.000 0.845 70 D CB 0.840 41.558 40.800 -0.137 0.000 1.160 70 D HN 0.160 nan 8.370 nan 0.000 0.534 71 F N 0.848 120.871 119.950 0.123 0.000 2.579 71 F HA 0.583 5.110 4.527 0.000 0.000 0.324 71 F C 0.642 176.630 175.800 0.312 0.000 1.058 71 F CA -0.631 57.500 58.000 0.218 0.000 0.944 71 F CB 2.461 41.611 39.000 0.251 0.000 1.245 71 F HN -0.029 nan 8.300 nan 0.000 0.477 72 T N 2.630 117.446 114.554 0.438 0.000 2.916 72 T HA 0.539 4.889 4.350 0.000 0.000 0.298 72 T C -1.742 172.861 174.700 -0.163 0.000 1.031 72 T CA -0.472 61.726 62.100 0.164 0.000 0.993 72 T CB 1.811 70.704 68.868 0.041 0.000 1.045 72 T HN 0.469 nan 8.240 nan 0.000 0.454 73 L N 2.832 123.660 121.223 -0.658 0.000 2.305 73 L HA 0.734 5.074 4.340 0.000 0.000 0.284 73 L C -0.574 176.003 176.870 -0.488 0.000 1.013 73 L CA 0.013 54.250 54.840 -1.004 0.000 0.819 73 L CB 1.508 42.438 42.059 -1.881 0.000 1.227 73 L HN 0.571 nan 8.230 nan 0.000 0.417 74 S N 6.338 121.855 115.700 -0.306 0.000 2.437 74 S HA 0.645 5.115 4.470 0.000 0.000 0.305 74 S C -0.302 174.174 174.600 -0.205 0.000 1.109 74 S CA -0.355 57.718 58.200 -0.212 0.000 1.099 74 S CB 0.851 63.963 63.200 -0.147 0.000 1.004 74 S HN 0.519 nan 8.310 nan 0.000 0.475 75 I N 3.800 124.221 120.570 -0.247 0.000 2.390 75 I HA 0.300 4.470 4.170 0.000 0.000 0.283 75 I C -0.336 175.597 176.117 -0.308 0.000 1.016 75 I CA -0.601 60.480 61.300 -0.364 0.000 1.151 75 I CB 0.802 38.603 38.000 -0.331 0.000 1.293 75 I HN 0.462 nan 8.210 nan 0.000 0.458 76 N N 4.034 122.539 118.700 -0.326 0.000 2.473 76 N HA 0.204 4.944 4.740 0.000 0.000 0.291 76 N C 0.154 175.531 175.510 -0.221 0.000 1.083 76 N CA -0.221 52.696 53.050 -0.222 0.000 0.951 76 N CB 1.765 40.148 38.487 -0.174 0.000 1.164 76 N HN 0.513 nan 8.380 nan 0.000 0.480 77 S N -0.490 115.120 115.700 -0.150 0.000 3.628 77 S HA -0.131 4.339 4.470 0.000 0.000 0.373 77 S C 0.396 174.918 174.600 -0.130 0.000 0.968 77 S CA -0.022 58.106 58.200 -0.120 0.000 1.215 77 S CB -1.386 61.750 63.200 -0.106 0.000 0.912 77 S HN 0.437 nan 8.310 nan 0.000 0.495 78 V N 1.452 121.289 119.914 -0.128 0.000 2.872 78 V HA -0.076 4.044 4.120 0.000 0.000 0.302 78 V C 1.023 177.087 176.094 -0.050 0.000 1.166 78 V CA 0.952 63.192 62.300 -0.100 0.000 1.298 78 V CB 0.326 32.112 31.823 -0.063 0.000 0.894 78 V HN 0.561 nan 8.190 nan 0.000 0.509 79 E N 1.847 122.039 120.200 -0.013 0.000 2.299 79 E HA 0.315 4.665 4.350 0.000 0.000 0.265 79 E C 0.928 177.571 176.600 0.071 0.000 0.911 79 E CA 0.045 56.456 56.400 0.018 0.000 0.789 79 E CB 1.565 31.278 29.700 0.021 0.000 1.246 79 E HN 0.805 nan 8.360 nan 0.000 0.427 80 T N -1.670 112.926 114.554 0.070 0.000 2.803 80 T HA -0.248 4.102 4.350 0.000 0.000 0.269 80 T C 1.420 176.272 174.700 0.252 0.000 1.052 80 T CA 1.765 63.933 62.100 0.113 0.000 1.136 80 T CB -0.330 68.569 68.868 0.052 0.000 0.864 80 T HN 0.682 nan 8.240 nan 0.000 0.467 81 E N 1.177 121.495 120.200 0.196 0.000 2.478 81 E HA -0.116 4.234 4.350 0.000 0.000 0.198 81 E C 0.754 177.419 176.600 0.109 0.000 1.046 81 E CA 0.862 57.377 56.400 0.193 0.000 0.870 81 E CB -0.303 29.464 29.700 0.111 0.000 0.818 81 E HN 0.418 nan 8.360 nan 0.000 0.527 82 D N 1.232 121.743 120.400 0.184 0.000 2.349 82 D HA 0.036 4.676 4.640 0.000 0.000 0.224 82 D C 0.377 176.817 176.300 0.233 0.000 1.029 82 D CA -0.003 54.133 54.000 0.227 0.000 0.879 82 D CB -0.347 40.605 40.800 0.253 0.000 0.906 82 D HN 0.339 nan 8.370 nan 0.000 0.528 83 F N 0.608 120.649 119.950 0.151 0.000 2.553 83 F HA 0.459 4.986 4.527 0.000 0.000 0.356 83 F C 0.943 176.811 175.800 0.115 0.000 1.142 83 F CA -0.168 57.916 58.000 0.140 0.000 1.322 83 F CB 0.579 39.624 39.000 0.076 0.000 1.126 83 F HN 0.018 nan 8.300 nan 0.000 0.599 84 G N 1.397 110.278 108.800 0.134 0.000 2.340 84 G HA2 0.319 4.279 3.960 0.000 0.000 0.282 84 G HA3 0.319 4.279 3.960 0.000 0.000 0.282 84 G C -2.133 172.736 174.900 -0.052 0.000 1.312 84 G CA -0.551 44.500 45.100 -0.081 0.000 0.942 84 G HN 0.872 nan 8.290 nan 0.000 0.495 85 V N 0.460 120.237 119.914 -0.228 0.000 2.513 85 V HA 0.696 4.816 4.120 0.000 0.000 0.299 85 V C -0.931 174.836 176.094 -0.545 0.000 1.035 85 V CA -0.603 61.521 62.300 -0.293 0.000 0.889 85 V CB 1.330 32.933 31.823 -0.366 0.000 0.988 85 V HN 0.616 nan 8.190 nan 0.000 0.440 86 Y N 3.848 123.956 120.300 -0.321 0.000 2.377 86 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 86 Y C -0.382 175.407 175.900 -0.186 0.000 1.011 86 Y CA -0.815 57.225 58.100 -0.099 0.000 1.093 86 Y CB 1.675 40.191 38.460 0.093 0.000 1.201 86 Y HN 0.494 nan 8.280 nan 0.000 0.455 87 F N 1.143 121.346 119.950 0.421 0.000 2.603 87 F HA 0.692 5.219 4.527 0.000 0.000 0.317 87 F C -0.390 175.540 175.800 0.217 0.000 1.066 87 F CA -1.280 56.897 58.000 0.296 0.000 0.941 87 F CB 1.437 40.565 39.000 0.212 0.000 1.291 87 F HN 0.537 nan 8.300 nan 0.000 0.472 88 c N 0.951 119.585 118.600 0.056 0.000 2.493 88 c HA 0.872 5.442 4.570 0.000 0.000 0.326 88 c C -0.934 172.992 174.090 -0.274 0.000 1.200 88 c CA -0.583 55.419 56.329 -0.545 0.000 1.739 88 c CB 1.525 43.289 42.510 -1.243 0.000 2.300 88 c HN 0.880 nan 8.230 nan 0.000 0.500 89 Q N 1.979 121.549 119.800 -0.384 0.000 2.284 89 Q HA 0.465 4.805 4.340 0.000 0.000 0.269 89 Q C -1.572 174.107 176.000 -0.535 0.000 1.026 89 Q CA -0.004 55.474 55.803 -0.541 0.000 0.831 89 Q CB 2.397 30.658 28.738 -0.795 0.000 1.322 89 Q HN 1.005 nan 8.270 nan 0.000 0.419 90 Q N 0.974 120.447 119.800 -0.545 0.000 2.245 90 Q HA 0.548 4.888 4.340 0.000 0.000 0.256 90 Q C -0.313 175.425 176.000 -0.436 0.000 0.942 90 Q CA -0.262 55.240 55.803 -0.502 0.000 0.896 90 Q CB 1.778 30.268 28.738 -0.413 0.000 1.272 90 Q HN 0.561 nan 8.270 nan 0.000 0.442 91 S N 0.336 115.815 115.700 -0.369 0.000 2.730 91 S HA 0.290 4.760 4.470 0.000 0.000 0.244 91 S C 1.223 175.599 174.600 -0.372 0.000 1.022 91 S CA -0.155 57.815 58.200 -0.383 0.000 1.014 91 S CB 0.242 63.340 63.200 -0.170 0.000 0.963 91 S HN 0.748 nan 8.310 nan 0.000 0.540 92 G N 1.695 110.340 108.800 -0.259 0.000 2.402 92 G HA2 0.169 4.129 3.960 0.000 0.000 0.216 92 G HA3 0.169 4.129 3.960 0.000 0.000 0.216 92 G C 0.525 175.373 174.900 -0.086 0.000 1.162 92 G CA 0.645 45.675 45.100 -0.115 0.000 0.777 92 G HN 0.544 nan 8.290 nan 0.000 0.539 93 S N -1.992 113.610 115.700 -0.164 0.000 2.745 93 S HA 0.672 5.142 4.470 0.000 0.000 0.306 93 S C -1.447 173.075 174.600 -0.131 0.000 1.137 93 S CA -0.766 57.453 58.200 0.032 0.000 0.900 93 S CB 1.612 64.854 63.200 0.070 0.000 1.176 93 S HN 0.280 nan 8.310 nan 0.000 0.520 94 W N 2.538 123.826 121.300 -0.021 0.000 2.785 94 W HA 0.390 5.050 4.660 0.000 0.000 0.333 94 W C -2.344 174.166 176.519 -0.015 0.000 1.062 94 W CA -1.499 55.834 57.345 -0.020 0.000 1.233 94 W CB 1.173 30.626 29.460 -0.011 0.000 1.413 94 W HN 0.525 nan 8.180 nan 0.000 0.489 95 P HA 0.254 nan 4.420 nan 0.000 0.272 95 P C -0.374 176.865 177.300 -0.102 0.000 1.223 95 P CA -0.164 62.985 63.100 0.082 0.000 0.784 95 P CB 1.208 32.947 31.700 0.064 0.000 0.923 96 R N 0.487 120.848 120.500 -0.231 0.000 2.594 96 R HA 0.475 4.815 4.340 0.000 0.000 0.272 96 R C 0.529 176.687 176.300 -0.238 0.000 1.074 96 R CA 0.288 56.168 56.100 -0.367 0.000 1.105 96 R CB 0.153 30.187 30.300 -0.444 0.000 1.008 96 R HN 0.644 nan 8.270 nan 0.000 0.472 97 T N -1.266 113.098 114.554 -0.317 0.000 2.906 97 T HA 0.686 5.036 4.350 0.000 0.000 0.295 97 T C -0.738 173.758 174.700 -0.340 0.000 1.061 97 T CA -0.778 61.220 62.100 -0.169 0.000 1.000 97 T CB 1.010 69.822 68.868 -0.092 0.000 1.103 97 T HN 0.193 nan 8.240 nan 0.000 0.486 98 F N 0.168 120.031 119.950 -0.146 0.000 2.538 98 F HA 0.719 5.246 4.527 0.000 0.000 0.325 98 F C 1.133 176.893 175.800 -0.067 0.000 1.066 98 F CA -0.708 57.206 58.000 -0.144 0.000 0.946 98 F CB 1.680 40.553 39.000 -0.212 0.000 1.199 98 F HN 1.010 nan 8.300 nan 0.000 0.473 99 G N -0.058 108.842 108.800 0.167 0.000 2.572 99 G HA2 0.387 4.347 3.960 0.000 0.000 0.261 99 G HA3 0.387 4.347 3.960 0.000 0.000 0.261 99 G C 0.924 175.980 174.900 0.260 0.000 1.197 99 G CA -0.276 44.911 45.100 0.144 0.000 0.870 99 G HN 0.963 nan 8.290 nan 0.000 0.548 100 G N -0.890 108.021 108.800 0.186 0.000 2.776 100 G HA2 0.458 4.418 3.960 0.000 0.000 0.209 100 G HA3 0.458 4.418 3.960 0.000 0.000 0.209 100 G C 1.035 176.059 174.900 0.208 0.000 1.145 100 G CA 0.927 46.139 45.100 0.187 0.000 0.791 100 G HN 1.952 nan 8.290 nan 0.000 0.530 101 G N -1.765 107.148 108.800 0.189 0.000 2.721 101 G HA2 0.087 4.047 3.960 0.000 0.000 0.686 101 G HA3 0.087 4.047 3.960 0.000 0.000 0.686 101 G C -0.516 174.346 174.900 -0.063 0.000 1.236 101 G CA -0.310 44.711 45.100 -0.131 0.000 0.786 101 G HN 0.618 nan 8.290 nan 0.000 0.616 102 T N 2.082 116.591 114.554 -0.074 0.000 2.847 102 T HA 0.470 4.820 4.350 0.000 0.000 0.291 102 T C 0.229 174.961 174.700 0.053 0.000 0.998 102 T CA -0.574 61.548 62.100 0.036 0.000 0.967 102 T CB 1.359 70.291 68.868 0.107 0.000 0.954 102 T HN 0.701 nan 8.240 nan 0.000 0.441 103 K N 4.301 124.726 120.400 0.043 0.000 2.285 103 K HA 0.446 4.766 4.320 0.000 0.000 0.286 103 K C -0.677 176.007 176.600 0.140 0.000 1.072 103 K CA -0.549 55.787 56.287 0.081 0.000 0.913 103 K CB 0.527 33.061 32.500 0.056 0.000 1.067 103 K HN 0.514 nan 8.250 nan 0.000 0.479 104 L N 5.055 126.413 121.223 0.225 0.000 2.272 104 L HA 0.335 4.675 4.340 0.000 0.000 0.289 104 L C -0.993 176.032 176.870 0.257 0.000 1.032 104 L CA -0.464 54.508 54.840 0.220 0.000 0.810 104 L CB 0.955 43.166 42.059 0.252 0.000 1.205 104 L HN 0.788 nan 8.230 nan 0.000 0.422 105 D N 4.929 125.458 120.400 0.215 0.000 2.340 105 D HA 0.406 5.046 4.640 0.000 0.000 0.240 105 D C -0.700 175.717 176.300 0.196 0.000 1.001 105 D CA -0.658 53.490 54.000 0.246 0.000 0.888 105 D CB 1.561 42.523 40.800 0.270 0.000 1.310 105 D HN 0.195 nan 8.370 nan 0.000 0.474 106 I N 1.235 121.900 120.570 0.159 0.000 2.342 106 I HA 0.207 4.377 4.170 0.000 0.000 0.291 106 I C 0.365 176.497 176.117 0.026 0.000 1.010 106 I CA -0.717 60.626 61.300 0.072 0.000 1.308 106 I CB 0.720 38.726 38.000 0.010 0.000 1.400 106 I HN 0.525 nan 8.210 nan 0.000 0.488 107 K N 7.586 127.990 120.400 0.006 0.000 2.312 107 K HA 0.277 4.597 4.320 0.000 0.000 0.287 107 K C -0.233 176.210 176.600 -0.262 0.000 1.062 107 K CA -0.138 56.126 56.287 -0.038 0.000 0.934 107 K CB 0.664 33.188 32.500 0.039 0.000 1.027 107 K HN 0.625 nan 8.250 nan 0.000 0.478 108 R N 2.850 122.950 120.500 -0.667 0.000 2.888 108 R HA 0.628 4.968 4.340 0.000 0.000 0.264 108 R C -1.147 174.885 176.300 -0.446 0.000 1.045 108 R CA -0.694 55.057 56.100 -0.582 0.000 0.962 108 R CB 1.408 31.293 30.300 -0.693 0.000 1.210 108 R HN 0.701 nan 8.270 nan 0.000 0.479 109 A N 1.774 124.478 122.820 -0.193 0.000 2.462 109 A HA 0.158 4.478 4.320 0.000 0.000 0.243 109 A C -0.536 177.117 177.584 0.114 0.000 1.076 109 A CA -0.081 51.946 52.037 -0.018 0.000 0.773 109 A CB -0.040 18.959 19.000 -0.001 0.000 1.010 109 A HN 0.682 nan 8.150 nan 0.000 0.493 110 D N 0.574 121.113 120.400 0.232 0.000 2.506 110 D HA 0.403 5.043 4.640 0.000 0.000 0.234 110 D C 0.149 176.619 176.300 0.285 0.000 1.143 110 D CA 1.689 55.899 54.000 0.350 0.000 0.871 110 D CB 0.736 41.686 40.800 0.250 0.000 1.190 110 D HN 0.783 nan 8.370 nan 0.000 0.459 111 A N 1.105 124.144 122.820 0.365 0.000 2.459 111 A HA 0.663 4.983 4.320 0.000 0.000 0.296 111 A C -0.425 177.284 177.584 0.208 0.000 1.039 111 A CA -0.655 51.529 52.037 0.244 0.000 0.698 111 A CB 1.405 20.520 19.000 0.193 0.000 1.261 111 A HN 0.553 nan 8.150 nan 0.000 0.405 112 A N 3.746 126.642 122.820 0.127 0.000 2.386 112 A HA 0.722 5.042 4.320 0.000 0.000 0.248 112 A C -2.120 175.467 177.584 0.006 0.000 1.082 112 A CA -1.127 50.919 52.037 0.015 0.000 0.789 112 A CB -0.295 18.734 19.000 0.048 0.000 1.025 112 A HN 0.617 nan 8.150 nan 0.000 0.490 113 P HA 0.230 nan 4.420 nan 0.000 0.276 113 P C -0.566 176.758 177.300 0.040 0.000 1.244 113 P CA -0.080 63.048 63.100 0.047 0.000 0.801 113 P CB 0.811 32.425 31.700 -0.142 0.000 1.006 114 T N 1.446 116.054 114.554 0.089 0.000 2.738 114 T HA 0.296 4.646 4.350 0.000 0.000 0.298 114 T C 0.057 174.803 174.700 0.078 0.000 0.962 114 T CA -0.278 61.861 62.100 0.066 0.000 0.972 114 T CB 0.137 69.048 68.868 0.072 0.000 0.928 114 T HN 0.082 nan 8.240 nan 0.000 0.474 115 V N 3.738 123.675 119.914 0.038 0.000 2.439 115 V HA 0.569 4.689 4.120 0.000 0.000 0.282 115 V C 0.182 176.296 176.094 0.032 0.000 1.039 115 V CA -0.589 61.730 62.300 0.031 0.000 0.913 115 V CB 1.642 33.440 31.823 -0.042 0.000 0.983 115 V HN 0.887 nan 8.190 nan 0.000 0.460 116 S N 4.820 120.569 115.700 0.083 0.000 2.538 116 S HA 0.684 5.154 4.470 0.000 0.000 0.288 116 S C -0.654 173.862 174.600 -0.139 0.000 1.108 116 S CA -0.409 57.781 58.200 -0.017 0.000 0.971 116 S CB 1.886 65.195 63.200 0.181 0.000 1.041 116 S HN 0.683 nan 8.310 nan 0.000 0.483 117 I N 2.672 123.004 120.570 -0.396 0.000 2.603 117 I HA 0.690 4.860 4.170 0.000 0.000 0.300 117 I C -1.889 173.837 176.117 -0.651 0.000 1.017 117 I CA -1.119 60.035 61.300 -0.244 0.000 1.098 117 I CB 1.103 39.129 38.000 0.042 0.000 1.279 117 I HN 0.587 nan 8.210 nan 0.000 0.437 118 F N 6.861 126.850 119.950 0.064 0.000 2.561 118 F HA 0.526 5.053 4.527 0.000 0.000 0.313 118 F C -2.293 173.371 175.800 -0.227 0.000 1.126 118 F CA -1.883 56.053 58.000 -0.106 0.000 0.918 118 F CB 1.731 40.678 39.000 -0.088 0.000 1.199 118 F HN 0.243 nan 8.300 nan 0.000 0.444 119 P HA 0.234 nan 4.420 nan 0.000 0.276 119 P C -2.696 174.429 177.300 -0.291 0.000 1.252 119 P CA -1.608 61.123 63.100 -0.614 0.000 0.802 119 P CB 0.469 31.527 31.700 -1.069 0.000 1.035 120 P HA 0.004 nan 4.420 nan 0.000 0.269 120 P C 0.181 177.344 177.300 -0.228 0.000 1.215 120 P CA 0.199 63.098 63.100 -0.334 0.000 0.780 120 P CB 0.268 31.639 31.700 -0.548 0.000 0.898 121 S N 0.705 116.310 115.700 -0.159 0.000 2.603 121 S HA 0.123 4.593 4.470 0.000 0.000 0.268 121 S C 1.475 176.021 174.600 -0.089 0.000 1.317 121 S CA -0.365 57.772 58.200 -0.104 0.000 1.012 121 S CB 0.346 63.497 63.200 -0.082 0.000 0.926 121 S HN 0.404 nan 8.310 nan 0.000 0.539 122 S N 1.541 117.207 115.700 -0.057 0.000 2.370 122 S HA -0.134 4.336 4.470 0.000 0.000 0.226 122 S C 2.119 176.696 174.600 -0.039 0.000 1.033 122 S CA 1.446 59.624 58.200 -0.037 0.000 1.011 122 S CB -0.541 62.647 63.200 -0.021 0.000 0.852 122 S HN 0.888 nan 8.310 nan 0.000 0.457 123 E N 1.625 121.800 120.200 -0.042 0.000 2.085 123 E HA -0.267 4.083 4.350 0.000 0.000 0.194 123 E C 2.099 178.671 176.600 -0.046 0.000 0.994 123 E CA 1.169 57.547 56.400 -0.038 0.000 0.801 123 E CB -0.646 29.032 29.700 -0.037 0.000 0.743 123 E HN 0.672 nan 8.360 nan 0.000 0.453 124 Q N 0.272 120.032 119.800 -0.066 0.000 2.079 124 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 124 Q C 2.223 178.180 176.000 -0.072 0.000 0.974 124 Q CA 0.729 56.486 55.803 -0.076 0.000 0.840 124 Q CB 0.047 28.720 28.738 -0.108 0.000 0.898 124 Q HN 0.148 nan 8.270 nan 0.000 0.430 125 L N 0.358 121.535 121.223 -0.077 0.000 2.012 125 L HA -0.165 4.175 4.340 0.000 0.000 0.210 125 L C 2.398 179.255 176.870 -0.021 0.000 1.073 125 L CA 1.994 56.804 54.840 -0.050 0.000 0.748 125 L CB -1.149 40.890 42.059 -0.033 0.000 0.891 125 L HN 0.226 nan 8.230 nan 0.000 0.431 126 T N -1.913 112.629 114.554 -0.020 0.000 2.849 126 T HA -0.172 4.178 4.350 0.000 0.000 0.270 126 T C 2.037 176.730 174.700 -0.012 0.000 1.066 126 T CA 1.459 63.552 62.100 -0.011 0.000 1.130 126 T CB -0.198 68.663 68.868 -0.012 0.000 0.864 126 T HN 0.322 nan 8.240 nan 0.000 0.481 127 S N -0.583 115.104 115.700 -0.021 0.000 2.562 127 S HA 0.271 4.741 4.470 0.000 0.000 0.221 127 S C 1.729 176.319 174.600 -0.016 0.000 0.975 127 S CA 1.009 59.197 58.200 -0.020 0.000 0.918 127 S CB -0.329 62.855 63.200 -0.027 0.000 0.772 127 S HN 0.731 nan 8.310 nan 0.000 0.531 128 G N -0.547 108.244 108.800 -0.014 0.000 2.179 128 G HA2 -0.087 3.873 3.960 0.000 0.000 0.220 128 G HA3 -0.087 3.873 3.960 0.000 0.000 0.220 128 G C 0.329 175.221 174.900 -0.013 0.000 0.990 128 G CA -0.100 44.996 45.100 -0.006 0.000 0.646 128 G HN 0.961 nan 8.290 nan 0.000 0.517 129 G N -0.845 107.934 108.800 -0.035 0.000 2.667 129 G HA2 0.936 4.896 3.960 0.000 0.000 0.310 129 G HA3 0.936 4.896 3.960 0.000 0.000 0.310 129 G C -0.433 174.406 174.900 -0.103 0.000 1.259 129 G CA -0.090 44.977 45.100 -0.054 0.000 1.019 129 G HN 1.728 nan 8.290 nan 0.000 0.496 130 A N -0.098 122.638 122.820 -0.141 0.000 2.513 130 A HA 0.676 4.997 4.320 0.000 0.000 0.285 130 A C -0.578 176.849 177.584 -0.261 0.000 1.047 130 A CA -0.391 51.476 52.037 -0.282 0.000 0.864 130 A CB 1.089 19.860 19.000 -0.382 0.000 1.373 130 A HN 0.835 nan 8.150 nan 0.000 0.403 131 S N 0.686 116.225 115.700 -0.268 0.000 2.482 131 S HA 0.708 5.178 4.470 0.000 0.000 0.303 131 S C -0.338 174.122 174.600 -0.234 0.000 1.091 131 S CA -0.542 57.520 58.200 -0.229 0.000 1.057 131 S CB 1.711 64.808 63.200 -0.172 0.000 1.031 131 S HN 0.804 nan 8.310 nan 0.000 0.485 132 V N 3.273 123.048 119.914 -0.233 0.000 2.459 132 V HA 0.576 4.696 4.120 0.000 0.000 0.295 132 V C -0.381 175.694 176.094 -0.032 0.000 1.029 132 V CA -0.656 61.598 62.300 -0.077 0.000 0.874 132 V CB 1.562 33.382 31.823 -0.005 0.000 0.985 132 V HN 0.662 nan 8.190 nan 0.000 0.438 133 V N 3.245 123.255 119.914 0.159 0.000 2.628 133 V HA 0.522 4.642 4.120 0.000 0.000 0.306 133 V C -0.381 175.868 176.094 0.258 0.000 1.045 133 V CA -0.498 61.865 62.300 0.105 0.000 0.905 133 V CB 1.960 33.656 31.823 -0.212 0.000 0.997 133 V HN 1.007 nan 8.190 nan 0.000 0.436 134 c N 5.369 124.059 118.600 0.150 0.000 2.431 134 c HA 0.742 5.312 4.570 0.000 0.000 0.321 134 c C -0.976 173.062 174.090 -0.086 0.000 1.202 134 c CA -0.635 55.715 56.329 0.034 0.000 1.398 134 c CB 0.109 42.550 42.510 -0.115 0.000 2.047 134 c HN 0.681 nan 8.230 nan 0.000 0.465 135 F N 5.734 125.804 119.950 0.201 0.000 2.436 135 F HA 0.670 5.197 4.527 0.000 0.000 0.340 135 F C -0.089 175.759 175.800 0.081 0.000 1.113 135 F CA -0.912 57.173 58.000 0.141 0.000 1.022 135 F CB 1.411 40.527 39.000 0.193 0.000 1.128 135 F HN 0.259 nan 8.300 nan 0.000 0.466 136 L N 4.947 126.332 121.223 0.270 0.000 2.337 136 L HA 0.410 4.750 4.340 0.000 0.000 0.269 136 L C -0.529 176.557 176.870 0.359 0.000 1.018 136 L CA -0.345 54.601 54.840 0.177 0.000 0.876 136 L CB 0.324 42.369 42.059 -0.023 0.000 1.236 136 L HN 0.419 nan 8.230 nan 0.000 0.436 137 N N 2.497 121.366 118.700 0.281 0.000 2.466 137 N HA 0.359 5.099 4.740 0.000 0.000 0.294 137 N C -0.146 175.496 175.510 0.220 0.000 1.129 137 N CA -0.610 52.576 53.050 0.226 0.000 0.931 137 N CB 1.107 39.653 38.487 0.099 0.000 1.193 137 N HN 0.370 nan 8.380 nan 0.000 0.500 138 N N 0.557 119.304 118.700 0.079 0.000 2.667 138 N HA -0.208 4.532 4.740 0.000 0.000 0.263 138 N C -1.021 174.545 175.510 0.093 0.000 1.038 138 N CA 0.759 53.814 53.050 0.008 0.000 0.749 138 N CB -1.239 37.257 38.487 0.014 0.000 0.892 138 N HN 0.446 nan 8.380 nan 0.000 0.546 139 F N -1.061 118.937 119.950 0.081 0.000 2.639 139 F HA 0.843 5.370 4.527 0.000 0.000 0.339 139 F C -0.464 175.496 175.800 0.266 0.000 1.071 139 F CA -1.342 56.690 58.000 0.053 0.000 0.994 139 F CB 1.218 40.103 39.000 -0.192 0.000 1.341 139 F HN 0.028 nan 8.300 nan 0.000 0.498 140 Y N 1.261 121.813 120.300 0.420 0.000 2.474 140 Y HA 0.435 4.985 4.550 0.000 0.000 0.326 140 Y C -3.020 173.213 175.900 0.556 0.000 1.160 140 Y CA -2.045 56.319 58.100 0.440 0.000 1.056 140 Y CB 2.245 40.838 38.460 0.222 0.000 1.330 140 Y HN 0.530 nan 8.280 nan 0.000 0.447 141 P HA 0.087 nan 4.420 nan 0.000 0.275 141 P C -0.010 177.290 177.300 0.000 0.000 1.266 141 P CA -0.111 62.544 63.100 -0.741 0.000 0.793 141 P CB 1.373 32.721 31.700 -0.587 0.000 1.074 142 K N -0.147 120.057 120.400 -0.327 0.000 2.063 142 K HA -0.150 4.170 4.320 0.000 0.000 0.208 142 K C -0.019 176.643 176.600 0.103 0.000 1.048 142 K CA 1.330 57.413 56.287 -0.339 0.000 0.928 142 K CB -0.631 31.229 32.500 -1.066 0.000 0.713 142 K HN 0.414 nan 8.250 nan 0.000 0.442 143 D N 0.696 121.061 120.400 -0.059 0.000 2.531 143 D HA 0.086 4.726 4.640 0.000 0.000 0.239 143 D C -0.486 175.901 176.300 0.146 0.000 1.144 143 D CA 0.830 54.821 54.000 -0.014 0.000 0.869 143 D CB 0.428 41.169 40.800 -0.098 0.000 1.160 143 D HN 0.215 nan 8.370 nan 0.000 0.484 144 I N 2.180 122.868 120.570 0.197 0.000 2.828 144 I HA 0.240 4.410 4.170 0.000 0.000 0.295 144 I C -1.556 174.646 176.117 0.143 0.000 1.459 144 I CA -0.795 60.595 61.300 0.149 0.000 1.015 144 I CB 1.741 39.730 38.000 -0.019 0.000 1.345 144 I HN 0.102 nan 8.210 nan 0.000 0.449 145 N N 4.511 123.242 118.700 0.051 0.000 2.372 145 N HA 0.646 5.386 4.740 0.000 0.000 0.291 145 N C -1.494 174.003 175.510 -0.021 0.000 1.024 145 N CA -0.247 52.827 53.050 0.039 0.000 0.873 145 N CB 2.401 40.898 38.487 0.016 0.000 1.206 145 N HN 0.226 nan 8.380 nan 0.000 0.486 146 V N 2.139 122.040 119.914 -0.020 0.000 2.444 146 V HA 0.434 4.554 4.120 0.000 0.000 0.294 146 V C -0.264 175.778 176.094 -0.087 0.000 1.022 146 V CA -0.808 61.428 62.300 -0.108 0.000 0.850 146 V CB 1.531 33.273 31.823 -0.135 0.000 0.992 146 V HN 0.552 nan 8.190 nan 0.000 0.426 147 K N 4.055 124.362 120.400 -0.154 0.000 2.345 147 K HA 0.509 4.829 4.320 0.000 0.000 0.255 147 K C -1.638 174.862 176.600 -0.166 0.000 0.934 147 K CA -0.527 55.712 56.287 -0.080 0.000 0.801 147 K CB 1.444 33.918 32.500 -0.044 0.000 1.137 147 K HN 0.553 nan 8.250 nan 0.000 0.424 148 W N 3.363 124.648 121.300 -0.025 0.000 2.438 148 W HA 0.435 5.095 4.660 0.000 0.000 0.324 148 W C -0.246 176.240 176.519 -0.055 0.000 1.119 148 W CA -0.440 56.889 57.345 -0.027 0.000 1.221 148 W CB 1.511 30.968 29.460 -0.006 0.000 1.253 148 W HN 0.282 nan 8.180 nan 0.000 0.555 149 K N 3.711 124.216 120.400 0.175 0.000 2.468 149 K HA 0.551 4.871 4.320 0.000 0.000 0.252 149 K C -1.279 175.272 176.600 -0.082 0.000 0.932 149 K CA -0.944 55.353 56.287 0.017 0.000 0.794 149 K CB 2.444 34.916 32.500 -0.047 0.000 1.241 149 K HN 0.356 nan 8.250 nan 0.000 0.428 150 I N 2.514 122.959 120.570 -0.209 0.000 2.382 150 I HA 0.103 4.273 4.170 0.000 0.000 0.286 150 I C -0.546 175.315 176.117 -0.426 0.000 1.002 150 I CA -0.402 60.617 61.300 -0.470 0.000 1.135 150 I CB 1.471 39.153 38.000 -0.529 0.000 1.288 150 I HN 0.651 nan 8.210 nan 0.000 0.448 151 D N 5.594 125.758 120.400 -0.393 0.000 2.689 151 D HA -0.191 4.449 4.640 0.000 0.000 0.237 151 D C 1.158 177.364 176.300 -0.157 0.000 1.148 151 D CA 1.697 55.563 54.000 -0.223 0.000 0.656 151 D CB -0.774 39.951 40.800 -0.124 0.000 1.050 151 D HN 1.138 nan 8.370 nan 0.000 0.426 152 G N -1.274 107.437 108.800 -0.149 0.000 2.168 152 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 152 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 152 G C 0.348 175.192 174.900 -0.093 0.000 0.977 152 G CA 0.578 45.617 45.100 -0.102 0.000 0.659 152 G HN 0.581 nan 8.290 nan 0.000 0.533 153 S N 0.073 115.700 115.700 -0.122 0.000 2.451 153 S HA 0.498 4.968 4.470 0.000 0.000 0.301 153 S C 0.043 174.598 174.600 -0.075 0.000 1.116 153 S CA -0.561 57.580 58.200 -0.099 0.000 1.093 153 S CB 2.035 65.159 63.200 -0.127 0.000 1.017 153 S HN 0.485 nan 8.310 nan 0.000 0.482 154 E N 1.700 121.876 120.200 -0.039 0.000 2.384 154 E HA 0.162 4.512 4.350 0.000 0.000 0.266 154 E C -0.203 176.400 176.600 0.005 0.000 1.012 154 E CA -0.269 56.128 56.400 -0.004 0.000 0.901 154 E CB 0.481 30.182 29.700 0.003 0.000 0.967 154 E HN 0.309 nan 8.360 nan 0.000 0.435 155 R N 3.240 123.769 120.500 0.049 0.000 2.435 155 R HA 0.139 4.479 4.340 0.000 0.000 0.308 155 R C -0.301 176.044 176.300 0.075 0.000 0.975 155 R CA -0.057 56.068 56.100 0.040 0.000 0.867 155 R CB 0.814 31.128 30.300 0.024 0.000 1.171 155 R HN 0.630 nan 8.270 nan 0.000 0.470 156 Q N 1.568 121.397 119.800 0.048 0.000 2.378 156 Q HA 0.162 4.502 4.340 0.000 0.000 0.216 156 Q C -0.207 175.814 176.000 0.035 0.000 0.892 156 Q CA 0.075 55.914 55.803 0.059 0.000 0.931 156 Q CB 0.495 29.261 28.738 0.047 0.000 1.086 156 Q HN 0.482 nan 8.270 nan 0.000 0.528 157 N N -0.355 118.351 118.700 0.011 0.000 2.498 157 N HA 0.319 5.059 4.740 0.000 0.000 0.287 157 N C 0.197 175.686 175.510 -0.033 0.000 1.097 157 N CA 0.836 53.883 53.050 -0.004 0.000 0.973 157 N CB 1.139 39.625 38.487 -0.003 0.000 1.153 157 N HN 0.182 nan 8.380 nan 0.000 0.472 158 G N 0.889 109.668 108.800 -0.035 0.000 2.149 158 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 158 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 158 G C -0.627 174.209 174.900 -0.107 0.000 1.018 158 G CA 0.215 45.275 45.100 -0.066 0.000 0.728 158 G HN 0.523 nan 8.290 nan 0.000 0.508 159 V N 0.870 120.743 119.914 -0.067 0.000 2.435 159 V HA 0.722 4.842 4.120 0.000 0.000 0.290 159 V C 0.438 176.530 176.094 -0.004 0.000 1.030 159 V CA -0.712 61.550 62.300 -0.063 0.000 0.881 159 V CB 1.918 33.759 31.823 0.030 0.000 0.983 159 V HN 0.449 nan 8.190 nan 0.000 0.445 160 L N 5.700 126.917 121.223 -0.009 0.000 2.349 160 L HA 0.652 4.992 4.340 0.000 0.000 0.278 160 L C -0.747 176.139 176.870 0.027 0.000 0.996 160 L CA -0.302 54.549 54.840 0.017 0.000 0.825 160 L CB 1.343 43.402 42.059 -0.001 0.000 1.243 160 L HN 0.593 nan 8.230 nan 0.000 0.412 161 N N 2.675 121.394 118.700 0.033 0.000 2.370 161 N HA 0.496 5.236 4.740 0.000 0.000 0.303 161 N C -1.405 174.087 175.510 -0.030 0.000 1.103 161 N CA -0.452 52.562 53.050 -0.060 0.000 0.848 161 N CB 2.193 40.593 38.487 -0.144 0.000 1.235 161 N HN 0.473 nan 8.380 nan 0.000 0.496 162 S N 0.777 116.399 115.700 -0.130 0.000 2.572 162 S HA 0.515 4.985 4.470 0.000 0.000 0.274 162 S C -1.716 172.870 174.600 -0.024 0.000 1.150 162 S CA -0.728 57.497 58.200 0.042 0.000 0.944 162 S CB 0.739 63.995 63.200 0.092 0.000 1.071 162 S HN 0.396 nan 8.310 nan 0.000 0.479 163 W N 3.383 124.766 121.300 0.138 0.000 2.551 163 W HA 0.370 5.030 4.660 0.000 0.000 0.330 163 W C 0.618 177.217 176.519 0.132 0.000 1.063 163 W CA -0.607 56.828 57.345 0.149 0.000 1.222 163 W CB 1.845 31.376 29.460 0.119 0.000 1.349 163 W HN 0.783 nan 8.180 nan 0.000 0.536 164 T N -0.878 113.876 114.554 0.334 0.000 2.847 164 T HA 0.186 4.536 4.350 0.000 0.000 0.279 164 T C 0.135 174.990 174.700 0.259 0.000 0.984 164 T CA -0.684 61.550 62.100 0.223 0.000 0.988 164 T CB 1.472 70.409 68.868 0.116 0.000 1.040 164 T HN 0.184 nan 8.240 nan 0.000 0.528 165 D N 0.446 120.952 120.400 0.177 0.000 2.384 165 D HA 0.109 4.749 4.640 0.000 0.000 0.244 165 D C 0.373 176.657 176.300 -0.026 0.000 1.251 165 D CA -0.214 53.883 54.000 0.162 0.000 0.961 165 D CB 0.455 41.364 40.800 0.180 0.000 1.116 165 D HN 0.692 nan 8.370 nan 0.000 0.484 166 Q N 0.574 120.232 119.800 -0.236 0.000 2.330 166 Q HA -0.012 4.328 4.340 0.000 0.000 0.279 166 Q C -0.755 174.764 176.000 -0.802 0.000 1.024 166 Q CA -0.128 55.219 55.803 -0.759 0.000 0.900 166 Q CB 0.577 28.830 28.738 -0.808 0.000 1.221 166 Q HN 0.223 nan 8.270 nan 0.000 0.396 167 D N 1.017 121.052 120.400 -0.608 0.000 2.417 167 D HA -0.028 4.612 4.640 0.000 0.000 0.250 167 D C 0.826 176.859 176.300 -0.444 0.000 1.166 167 D CA 0.506 54.262 54.000 -0.406 0.000 0.881 167 D CB 0.904 41.544 40.800 -0.268 0.000 1.164 167 D HN 0.594 nan 8.370 nan 0.000 0.467 168 S N 3.222 118.770 115.700 -0.253 0.000 2.447 168 S HA -0.122 4.348 4.470 0.000 0.000 0.233 168 S C 1.341 175.940 174.600 -0.003 0.000 1.006 168 S CA 0.702 58.912 58.200 0.016 0.000 0.957 168 S CB 0.009 63.405 63.200 0.326 0.000 0.773 168 S HN 0.437 nan 8.310 nan 0.000 0.507 169 K N 1.595 121.961 120.400 -0.057 0.000 2.019 169 K HA 0.016 4.336 4.320 0.000 0.000 0.209 169 K C 1.507 178.062 176.600 -0.076 0.000 1.032 169 K CA 1.349 57.609 56.287 -0.045 0.000 0.947 169 K CB -0.276 32.199 32.500 -0.041 0.000 0.757 169 K HN 0.529 nan 8.250 nan 0.000 0.444 170 D N -0.489 119.847 120.400 -0.108 0.000 2.349 170 D HA 0.053 4.693 4.640 0.000 0.000 0.214 170 D C -0.152 176.043 176.300 -0.175 0.000 1.063 170 D CA 0.087 54.017 54.000 -0.117 0.000 0.847 170 D CB 0.471 41.216 40.800 -0.092 0.000 0.933 170 D HN 0.020 nan 8.370 nan 0.000 0.513 171 S N -1.142 114.413 115.700 -0.241 0.000 3.380 171 S HA -0.200 4.270 4.470 0.000 0.000 0.300 171 S C 0.676 175.048 174.600 -0.380 0.000 1.255 171 S CA 1.110 59.109 58.200 -0.335 0.000 0.963 171 S CB -2.633 60.399 63.200 -0.279 0.000 1.106 171 S HN 0.838 nan 8.310 nan 0.000 0.629 172 T N -1.268 113.090 114.554 -0.326 0.000 2.862 172 T HA 0.719 5.069 4.350 0.000 0.000 0.276 172 T C -0.244 174.129 174.700 -0.545 0.000 0.974 172 T CA -0.487 61.446 62.100 -0.278 0.000 0.966 172 T CB 0.826 69.605 68.868 -0.148 0.000 1.072 172 T HN 0.175 nan 8.240 nan 0.000 0.538 173 Y N -0.993 119.086 120.300 -0.368 0.000 2.562 173 Y HA 0.666 5.216 4.550 0.000 0.000 0.343 173 Y C 0.413 175.876 175.900 -0.728 0.000 1.025 173 Y CA -0.866 56.948 58.100 -0.476 0.000 1.082 173 Y CB 2.690 40.847 38.460 -0.505 0.000 1.264 173 Y HN 0.777 nan 8.280 nan 0.000 0.478 174 S N 2.435 118.051 115.700 -0.139 0.000 2.595 174 S HA 0.747 5.217 4.470 0.000 0.000 0.281 174 S C -1.363 173.358 174.600 0.203 0.000 1.117 174 S CA -0.885 57.336 58.200 0.035 0.000 0.873 174 S CB 1.860 65.081 63.200 0.035 0.000 1.108 174 S HN 0.646 nan 8.310 nan 0.000 0.477 175 M N 1.861 121.616 119.600 0.258 0.000 2.433 175 M HA 0.656 5.136 4.480 0.000 0.000 0.290 175 M C -1.577 174.752 176.300 0.049 0.000 1.173 175 M CA -0.326 54.932 55.300 -0.069 0.000 0.905 175 M CB 2.083 34.421 32.600 -0.437 0.000 1.692 175 M HN 0.584 nan 8.290 nan 0.000 0.462 176 S N 2.140 117.837 115.700 -0.005 0.000 2.500 176 S HA 0.715 5.185 4.470 0.000 0.000 0.301 176 S C -1.410 173.175 174.600 -0.024 0.000 1.092 176 S CA -0.438 57.837 58.200 0.124 0.000 1.030 176 S CB 1.801 65.165 63.200 0.273 0.000 1.031 176 S HN 0.763 nan 8.310 nan 0.000 0.483 177 S N 2.956 118.668 115.700 0.021 0.000 2.561 177 S HA 0.695 5.165 4.470 0.000 0.000 0.303 177 S C -1.134 173.607 174.600 0.234 0.000 1.110 177 S CA -0.384 57.901 58.200 0.142 0.000 1.034 177 S CB 1.254 64.597 63.200 0.238 0.000 1.010 177 S HN 0.752 nan 8.310 nan 0.000 0.482 178 T N 5.056 119.662 114.554 0.087 0.000 2.809 178 T HA 0.448 4.798 4.350 0.000 0.000 0.284 178 T C -1.099 173.422 174.700 -0.298 0.000 0.992 178 T CA -0.406 61.645 62.100 -0.082 0.000 0.957 178 T CB 1.067 69.882 68.868 -0.088 0.000 0.942 178 T HN 0.522 nan 8.240 nan 0.000 0.439 179 L N 4.054 124.877 121.223 -0.666 0.000 2.272 179 L HA 0.655 4.995 4.340 0.000 0.000 0.289 179 L C -0.324 176.295 176.870 -0.418 0.000 1.032 179 L CA 0.227 54.613 54.840 -0.757 0.000 0.810 179 L CB 1.081 42.288 42.059 -1.421 0.000 1.205 179 L HN 0.567 nan 8.230 nan 0.000 0.422 180 T N 6.338 120.736 114.554 -0.259 0.000 2.807 180 T HA 0.794 5.144 4.350 0.000 0.000 0.279 180 T C -0.595 174.041 174.700 -0.106 0.000 0.993 180 T CA -0.274 61.726 62.100 -0.167 0.000 0.970 180 T CB 1.223 70.018 68.868 -0.121 0.000 0.950 180 T HN 0.439 nan 8.240 nan 0.000 0.441 181 L N 1.032 122.213 121.223 -0.070 0.000 2.357 181 L HA 0.735 5.075 4.340 0.000 0.000 0.244 181 L C 0.591 177.465 176.870 0.007 0.000 1.115 181 L CA -1.285 53.552 54.840 -0.005 0.000 0.919 181 L CB 0.576 42.675 42.059 0.067 0.000 1.532 181 L HN 0.648 nan 8.230 nan 0.000 0.416 182 T N -3.363 111.219 114.554 0.046 0.000 2.899 182 T HA 0.284 4.634 4.350 0.000 0.000 0.284 182 T C 0.792 175.546 174.700 0.090 0.000 1.004 182 T CA -0.384 61.743 62.100 0.046 0.000 1.043 182 T CB 1.212 70.108 68.868 0.047 0.000 1.013 182 T HN 0.723 nan 8.240 nan 0.000 0.518 183 K N 0.497 120.938 120.400 0.070 0.000 2.063 183 K HA -0.190 4.130 4.320 0.000 0.000 0.208 183 K C 1.434 178.125 176.600 0.153 0.000 1.048 183 K CA 1.886 58.241 56.287 0.113 0.000 0.928 183 K CB -0.297 32.242 32.500 0.066 0.000 0.713 183 K HN 0.637 nan 8.250 nan 0.000 0.442 184 D N 0.517 120.976 120.400 0.098 0.000 2.097 184 D HA -0.202 4.438 4.640 0.000 0.000 0.195 184 D C 1.855 178.213 176.300 0.096 0.000 0.989 184 D CA 1.384 55.431 54.000 0.078 0.000 0.827 184 D CB -0.111 40.718 40.800 0.049 0.000 0.966 184 D HN 0.489 nan 8.370 nan 0.000 0.456 185 E N -0.276 120.000 120.200 0.127 0.000 2.077 185 E HA -0.225 4.125 4.350 0.000 0.000 0.193 185 E C 2.217 178.973 176.600 0.259 0.000 0.989 185 E CA 0.693 57.197 56.400 0.173 0.000 0.800 185 E CB -0.331 29.470 29.700 0.168 0.000 0.746 185 E HN 0.362 nan 8.360 nan 0.000 0.452 186 Y N 1.341 121.733 120.300 0.154 0.000 2.224 186 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 186 Y C 1.863 177.879 175.900 0.193 0.000 1.146 186 Y CA 1.850 60.065 58.100 0.192 0.000 1.182 186 Y CB 0.181 38.662 38.460 0.035 0.000 0.983 186 Y HN 0.061 nan 8.280 nan 0.000 0.524 187 E N 0.287 120.507 120.200 0.033 0.000 2.418 187 E HA -0.111 4.239 4.350 0.000 0.000 0.197 187 E C 1.942 178.492 176.600 -0.083 0.000 1.026 187 E CA 0.684 57.051 56.400 -0.055 0.000 0.862 187 E CB -0.151 29.574 29.700 0.042 0.000 0.799 187 E HN 0.581 nan 8.360 nan 0.000 0.518 188 R N -0.311 120.142 120.500 -0.078 0.000 2.246 188 R HA 0.053 4.393 4.340 0.000 0.000 0.199 188 R C 0.693 176.727 176.300 -0.443 0.000 0.984 188 R CA 0.465 56.430 56.100 -0.226 0.000 1.015 188 R CB 0.323 30.476 30.300 -0.245 0.000 0.930 188 R HN 0.151 nan 8.270 nan 0.000 0.475 189 H N -1.890 117.152 119.070 -0.046 0.000 2.771 189 H HA 0.161 4.717 4.556 0.000 0.000 0.367 189 H C -0.014 175.278 175.328 -0.060 0.000 1.172 189 H CA -0.577 55.420 56.048 -0.085 0.000 1.186 189 H CB 2.041 31.706 29.762 -0.163 0.000 1.790 189 H HN -0.129 nan 8.280 nan 0.000 0.556 190 N N -0.510 118.206 118.700 0.028 0.000 2.516 190 N HA -0.057 4.683 4.740 0.000 0.000 0.197 190 N C -0.192 175.316 175.510 -0.003 0.000 1.064 190 N CA 0.195 53.265 53.050 0.033 0.000 0.866 190 N CB 0.770 39.259 38.487 0.003 0.000 1.255 190 N HN 0.287 nan 8.380 nan 0.000 0.447 191 S N -0.231 115.348 115.700 -0.202 0.000 2.442 191 S HA 0.410 4.880 4.470 0.000 0.000 0.297 191 S C -1.674 172.567 174.600 -0.600 0.000 1.131 191 S CA -0.437 57.599 58.200 -0.274 0.000 1.092 191 S CB -0.010 63.075 63.200 -0.191 0.000 0.998 191 S HN 0.213 nan 8.310 nan 0.000 0.478 192 Y N 2.545 122.553 120.300 -0.487 0.000 2.326 192 Y HA 0.420 4.970 4.550 0.000 0.000 0.331 192 Y C 0.543 176.284 175.900 -0.265 0.000 0.962 192 Y CA -0.639 57.222 58.100 -0.400 0.000 1.167 192 Y CB 2.043 40.111 38.460 -0.653 0.000 1.148 192 Y HN 0.460 nan 8.280 nan 0.000 0.463 193 T N 2.456 117.004 114.554 -0.010 0.000 2.863 193 T HA 0.371 4.721 4.350 0.000 0.000 0.285 193 T C -1.270 173.330 174.700 -0.167 0.000 1.009 193 T CA -0.597 61.463 62.100 -0.066 0.000 0.989 193 T CB 1.334 70.141 68.868 -0.102 0.000 1.004 193 T HN 0.715 nan 8.240 nan 0.000 0.455 194 c N 3.903 122.294 118.600 -0.348 0.000 2.316 194 c HA 0.544 5.114 4.570 0.000 0.000 0.324 194 c C -0.353 173.493 174.090 -0.406 0.000 1.226 194 c CA -0.502 55.410 56.329 -0.695 0.000 1.450 194 c CB -0.871 41.135 42.510 -0.840 0.000 2.123 194 c HN 0.925 nan 8.230 nan 0.000 0.454 195 E N 4.036 124.021 120.200 -0.359 0.000 2.113 195 E HA 0.571 4.921 4.350 0.000 0.000 0.273 195 E C -0.465 176.010 176.600 -0.208 0.000 0.924 195 E CA -0.182 56.085 56.400 -0.222 0.000 0.764 195 E CB 1.794 31.402 29.700 -0.153 0.000 1.104 195 E HN 0.823 nan 8.360 nan 0.000 0.406 196 A N 3.052 125.768 122.820 -0.172 0.000 2.271 196 A HA 0.445 4.765 4.320 0.000 0.000 0.317 196 A C -0.275 177.253 177.584 -0.093 0.000 1.245 196 A CA -0.556 51.389 52.037 -0.153 0.000 0.857 196 A CB 0.915 19.805 19.000 -0.184 0.000 1.175 196 A HN 0.467 nan 8.150 nan 0.000 0.512 197 T N 3.515 118.031 114.554 -0.064 0.000 2.770 197 T HA 0.416 4.766 4.350 0.000 0.000 0.297 197 T C -0.504 174.210 174.700 0.022 0.000 0.997 197 T CA -0.035 62.051 62.100 -0.023 0.000 0.949 197 T CB 0.019 68.870 68.868 -0.028 0.000 0.941 197 T HN 0.716 nan 8.240 nan 0.000 0.457 198 H N 2.343 121.362 119.070 -0.085 0.000 2.797 198 H HA 0.294 4.850 4.556 0.000 0.000 0.372 198 H C 0.951 176.260 175.328 -0.031 0.000 1.168 198 H CA -0.838 55.164 56.048 -0.077 0.000 1.163 198 H CB 1.801 31.499 29.762 -0.106 0.000 1.778 198 H HN 0.615 nan 8.280 nan 0.000 0.551 199 K N 0.579 120.706 120.400 -0.455 0.000 2.442 199 K HA -0.085 4.235 4.320 0.000 0.000 0.198 199 K C 0.980 177.526 176.600 -0.090 0.000 1.044 199 K CA 1.741 57.877 56.287 -0.252 0.000 0.948 199 K CB -0.136 32.189 32.500 -0.291 0.000 0.762 199 K HN 0.492 nan 8.250 nan 0.000 0.472 200 T N -2.245 112.336 114.554 0.045 0.000 3.113 200 T HA -0.001 4.349 4.350 0.000 0.000 0.263 200 T C 0.582 175.332 174.700 0.083 0.000 1.143 200 T CA 0.191 62.374 62.100 0.138 0.000 1.090 200 T CB 0.036 69.069 68.868 0.275 0.000 0.922 200 T HN 0.196 nan 8.240 nan 0.000 0.521 201 S N -0.770 114.962 115.700 0.054 0.000 2.560 201 S HA 0.356 4.826 4.470 0.000 0.000 0.283 201 S C 0.421 175.028 174.600 0.011 0.000 1.141 201 S CA -0.119 58.100 58.200 0.031 0.000 0.902 201 S CB 1.396 64.617 63.200 0.035 0.000 1.104 201 S HN 0.143 nan 8.310 nan 0.000 0.454 202 T N 2.119 116.674 114.554 0.002 0.000 3.160 202 T HA 0.187 4.537 4.350 0.000 0.000 0.257 202 T C 0.582 175.277 174.700 -0.008 0.000 1.147 202 T CA 1.051 63.147 62.100 -0.006 0.000 1.064 202 T CB -0.561 68.303 68.868 -0.007 0.000 0.949 202 T HN 0.858 nan 8.240 nan 0.000 0.526 203 S N 2.680 118.377 115.700 -0.005 0.000 2.454 203 S HA 0.658 5.128 4.470 0.000 0.000 0.306 203 S C -2.791 171.800 174.600 -0.014 0.000 1.100 203 S CA -1.487 56.707 58.200 -0.011 0.000 1.087 203 S CB 1.722 64.916 63.200 -0.010 0.000 1.019 203 S HN 0.199 nan 8.310 nan 0.000 0.480 204 P HA 0.290 nan 4.420 nan 0.000 0.272 204 P C -0.616 176.657 177.300 -0.045 0.000 1.223 204 P CA -0.481 62.596 63.100 -0.038 0.000 0.784 204 P CB 0.534 32.203 31.700 -0.052 0.000 0.923 205 I N 1.920 122.457 120.570 -0.056 0.000 2.352 205 I HA 0.154 4.324 4.170 0.000 0.000 0.290 205 I C 0.192 176.257 176.117 -0.085 0.000 1.036 205 I CA -0.626 60.638 61.300 -0.060 0.000 1.336 205 I CB 1.027 38.989 38.000 -0.064 0.000 1.407 205 I HN 0.014 nan 8.210 nan 0.000 0.497 206 V N 7.330 127.199 119.914 -0.075 0.000 2.417 206 V HA 0.459 4.579 4.120 0.000 0.000 0.291 206 V C -0.008 176.038 176.094 -0.080 0.000 1.024 206 V CA -0.785 61.461 62.300 -0.090 0.000 0.861 206 V CB 1.682 33.461 31.823 -0.075 0.000 0.985 206 V HN 0.560 nan 8.190 nan 0.000 0.436 207 K N 2.701 123.041 120.400 -0.101 0.000 2.378 207 K HA 0.834 5.154 4.320 0.000 0.000 0.252 207 K C -0.902 175.668 176.600 -0.050 0.000 0.931 207 K CA -0.436 55.809 56.287 -0.070 0.000 0.794 207 K CB 2.386 34.836 32.500 -0.083 0.000 1.181 207 K HN 0.743 nan 8.250 nan 0.000 0.425 208 S N 0.961 116.664 115.700 0.005 0.000 2.656 208 S HA 0.766 5.236 4.470 0.000 0.000 0.273 208 S C -1.455 173.240 174.600 0.158 0.000 1.168 208 S CA -0.904 57.313 58.200 0.028 0.000 0.817 208 S CB 1.303 64.479 63.200 -0.039 0.000 1.146 208 S HN 0.545 nan 8.310 nan 0.000 0.475 209 F N -0.637 119.367 119.950 0.089 0.000 2.665 209 F HA 0.674 5.201 4.527 0.000 0.000 0.308 209 F C -1.777 174.115 175.800 0.154 0.000 1.112 209 F CA -0.825 57.231 58.000 0.093 0.000 0.972 209 F CB 1.001 40.049 39.000 0.080 0.000 1.295 209 F HN 0.393 nan 8.300 nan 0.000 0.440 210 N N 2.868 121.744 118.700 0.294 0.000 2.342 210 N HA 0.350 5.090 4.740 0.000 0.000 0.293 210 N C 0.522 176.235 175.510 0.339 0.000 1.026 210 N CA -0.720 52.445 53.050 0.192 0.000 0.857 210 N CB 2.605 41.151 38.487 0.098 0.000 1.256 210 N HN 0.728 nan 8.380 nan 0.000 0.484 211 R N 0.743 121.431 120.500 0.313 0.000 2.119 211 R HA -0.103 4.237 4.340 0.000 0.000 0.246 211 R C 0.363 176.762 176.300 0.163 0.000 1.146 211 R CA 1.327 57.583 56.100 0.261 0.000 0.962 211 R CB -0.072 30.283 30.300 0.091 0.000 0.863 211 R HN 0.586 nan 8.270 nan 0.000 0.442 212 N N 0.000 118.769 118.700 0.115 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.096 53.050 0.077 0.000 0.885 212 N CB 0.000 38.516 38.487 0.048 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667