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 2oqm_1_B DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXLYDL TVVQFSKXLK NLNAIFDKAE AFAELKKVDX DVLLNSRLAA DATA SEQUENCE DQFNLIRQVQ IACDTAKVGV ARLTGQLETA PKHDDSETTL AELRQRIASV DATA SEQUENCE LTYLEGFSEA DFANAATIQI SQPRWQGKYL TGYEFAIEHA IPNLYFHITT DATA SEQUENCE AYGILRHNGV EVGKKDYLGA XPYKAPIL 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.719 176.870 -0.252 0.000 1.165 -4 L CA 0.000 54.649 54.840 -0.318 0.000 0.813 -4 L CB 0.000 41.849 42.059 -0.350 0.000 0.961 -3 Y N 4.120 124.356 120.300 -0.107 0.000 2.850 -3 Y HA -0.404 4.145 4.550 -0.003 0.000 0.469 -3 Y C 1.025 176.777 175.900 -0.247 0.000 1.165 -3 Y CA 2.196 60.147 58.100 -0.249 0.000 2.638 -3 Y CB -1.678 36.676 38.460 -0.178 0.000 1.196 -3 Y HN 0.495 nan 8.280 nan 0.000 0.625 -2 F N 0.071 120.188 119.950 0.279 0.000 2.721 -2 F HA 0.194 4.725 4.527 0.006 0.000 0.301 -2 F C 2.193 178.103 175.800 0.183 0.000 1.096 -2 F CA 0.638 58.768 58.000 0.215 0.000 1.308 -2 F CB -0.490 38.669 39.000 0.264 0.000 1.086 -2 F HN 0.387 nan 8.300 nan 0.000 0.587 -1 Q N 0.858 120.859 119.800 0.334 0.000 2.047 -1 Q HA -0.133 4.207 4.340 -0.000 0.000 0.211 -1 Q C 1.624 177.713 176.000 0.148 0.000 1.005 -1 Q CA 1.613 57.575 55.803 0.264 0.000 0.866 -1 Q CB -0.547 28.299 28.738 0.180 0.000 0.938 -1 Q HN 0.421 nan 8.270 nan 0.000 0.414 3 Y N 2.108 121.840 120.300 -0.948 0.000 2.145 3 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 3 Y C 2.056 177.610 175.900 -0.576 0.000 1.145 3 Y CA 2.435 59.836 58.100 -1.165 0.000 1.148 3 Y CB 0.073 38.057 38.460 -0.793 0.000 0.981 3 Y HN 0.194 nan 8.280 nan 0.000 0.507 4 D N 0.195 120.409 120.400 -0.310 0.000 2.144 4 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 4 D C 2.226 178.318 176.300 -0.346 0.000 0.978 4 D CA 1.453 55.288 54.000 -0.275 0.000 0.833 4 D CB -0.393 40.349 40.800 -0.097 0.000 0.961 4 D HN 0.415 nan 8.370 nan 0.000 0.470 5 L N 0.380 121.396 121.223 -0.344 0.000 2.201 5 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 5 L C 2.278 178.737 176.870 -0.685 0.000 1.105 5 L CA 1.324 55.952 54.840 -0.354 0.000 0.775 5 L CB -0.256 41.646 42.059 -0.262 0.000 0.913 5 L HN 0.205 nan 8.230 nan 0.000 0.440 6 T N -5.404 108.642 114.554 -0.847 0.000 3.571 6 T HA 0.043 4.393 4.350 -0.000 0.000 0.217 6 T C 1.646 175.799 174.700 -0.912 0.000 0.925 6 T CA 0.414 61.716 62.100 -1.330 0.000 1.376 6 T CB -0.613 67.843 68.868 -0.686 0.000 1.375 6 T HN -0.157 nan 8.240 nan 0.000 0.404 7 V N 2.126 121.648 119.914 -0.654 0.000 2.278 7 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 7 V C 2.899 178.720 176.094 -0.455 0.000 1.062 7 V CA 2.255 64.239 62.300 -0.526 0.000 1.038 7 V CB -0.875 30.516 31.823 -0.720 0.000 0.646 7 V HN 0.501 nan 8.190 nan 0.000 0.447 8 V N -0.897 118.673 119.914 -0.573 0.000 2.331 8 V HA -0.184 3.936 4.120 -0.000 0.000 0.242 8 V C 2.277 178.254 176.094 -0.195 0.000 1.034 8 V CA 1.919 64.014 62.300 -0.340 0.000 1.027 8 V CB -0.606 31.036 31.823 -0.302 0.000 0.667 8 V HN 0.540 nan 8.190 nan 0.000 0.457 9 Q N -0.163 119.504 119.800 -0.221 0.000 2.172 9 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 9 Q C 1.867 177.901 176.000 0.058 0.000 0.964 9 Q CA 1.840 57.597 55.803 -0.077 0.000 0.855 9 Q CB -0.316 28.389 28.738 -0.055 0.000 0.918 9 Q HN 0.499 nan 8.270 nan 0.000 0.444 10 F N -0.020 119.844 119.950 -0.142 0.000 2.186 10 F HA -0.055 4.473 4.527 0.002 0.000 0.299 10 F C 2.419 178.155 175.800 -0.107 0.000 1.090 10 F CA 1.070 58.980 58.000 -0.150 0.000 1.307 10 F CB -1.113 37.808 39.000 -0.132 0.000 1.019 10 F HN 0.033 nan 8.300 nan 0.000 0.489 11 S N -0.435 115.325 115.700 0.100 0.000 2.359 11 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 11 S C 1.341 175.955 174.600 0.024 0.000 1.035 11 S CA 0.822 59.050 58.200 0.047 0.000 1.018 11 S CB -0.255 62.952 63.200 0.011 0.000 0.876 11 S HN 0.251 nan 8.310 nan 0.000 0.448 15 K N 0.890 121.306 120.400 0.027 0.000 2.097 15 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 15 K C 1.497 178.122 176.600 0.042 0.000 1.049 15 K CA 1.756 58.064 56.287 0.035 0.000 0.933 15 K CB -0.037 32.478 32.500 0.026 0.000 0.717 15 K HN 0.248 nan 8.250 nan 0.000 0.442 16 N N 1.174 119.889 118.700 0.025 0.000 2.120 16 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 16 N C 1.670 177.221 175.510 0.069 0.000 1.024 16 N CA 0.803 53.871 53.050 0.031 0.000 0.852 16 N CB -0.299 38.180 38.487 -0.014 0.000 1.003 16 N HN 0.051 nan 8.380 nan 0.000 0.424 17 L N 1.378 122.649 121.223 0.080 0.000 2.046 17 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 17 L C 1.714 178.726 176.870 0.236 0.000 1.077 17 L CA 1.607 56.532 54.840 0.142 0.000 0.747 17 L CB -0.888 41.257 42.059 0.144 0.000 0.896 17 L HN 0.069 nan 8.230 nan 0.000 0.432 18 N N -0.089 118.720 118.700 0.182 0.000 2.120 18 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 18 N C 1.804 177.424 175.510 0.183 0.000 1.024 18 N CA 1.545 54.710 53.050 0.192 0.000 0.852 18 N CB -0.260 38.287 38.487 0.099 0.000 1.003 18 N HN 0.512 nan 8.380 nan 0.000 0.424 19 A N 0.821 123.711 122.820 0.118 0.000 1.902 19 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 19 A C 2.391 180.020 177.584 0.075 0.000 1.181 19 A CA 0.864 52.954 52.037 0.089 0.000 0.623 19 A CB -0.684 18.355 19.000 0.065 0.000 0.818 19 A HN 0.293 nan 8.150 nan 0.000 0.443 20 I N -1.639 118.962 120.570 0.051 0.000 2.194 20 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 20 I C 2.133 178.170 176.117 -0.133 0.000 1.093 20 I CA 1.510 62.774 61.300 -0.060 0.000 1.355 20 I CB -0.335 37.600 38.000 -0.108 0.000 1.046 20 I HN 0.333 nan 8.210 nan 0.000 0.413 21 F N 0.933 120.891 119.950 0.015 0.000 2.333 21 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 21 F C 2.118 177.930 175.800 0.019 0.000 1.083 21 F CA 1.200 59.207 58.000 0.011 0.000 1.395 21 F CB -0.535 38.471 39.000 0.011 0.000 1.056 21 F HN 0.131 nan 8.300 nan 0.000 0.529 22 D N 0.291 120.791 120.400 0.168 0.000 2.117 22 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 22 D C 2.107 178.456 176.300 0.081 0.000 0.987 22 D CA 1.174 55.240 54.000 0.111 0.000 0.829 22 D CB -0.296 40.553 40.800 0.081 0.000 0.961 22 D HN 0.263 nan 8.370 nan 0.000 0.460 23 K N 0.631 121.056 120.400 0.043 0.000 2.097 23 K HA 0.002 4.321 4.320 -0.000 0.000 0.205 23 K C 2.168 178.791 176.600 0.039 0.000 1.050 23 K CA 0.966 57.266 56.287 0.022 0.000 0.938 23 K CB -0.084 32.397 32.500 -0.031 0.000 0.718 23 K HN 0.028 nan 8.250 nan 0.000 0.442 24 A N 2.016 124.834 122.820 -0.002 0.000 1.908 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 24 A C 1.953 179.643 177.584 0.177 0.000 1.181 24 A CA 1.568 53.631 52.037 0.043 0.000 0.627 24 A CB -0.405 18.588 19.000 -0.012 0.000 0.818 24 A HN 0.317 nan 8.150 nan 0.000 0.445 25 E N -0.376 119.920 120.200 0.159 0.000 2.077 25 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 25 E C 2.357 179.025 176.600 0.113 0.000 0.989 25 E CA 0.919 57.400 56.400 0.135 0.000 0.800 25 E CB -0.298 29.468 29.700 0.110 0.000 0.746 25 E HN 0.635 nan 8.360 nan 0.000 0.452 26 A N 1.166 124.052 122.820 0.109 0.000 1.877 26 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 26 A C 1.994 179.637 177.584 0.099 0.000 1.186 26 A CA 1.264 53.352 52.037 0.086 0.000 0.620 26 A CB -0.798 18.249 19.000 0.077 0.000 0.822 26 A HN 0.352 nan 8.150 nan 0.000 0.443 27 F N 1.035 120.981 119.950 -0.007 0.000 2.102 27 F HA -0.092 4.435 4.527 0.000 0.000 0.298 27 F C 2.516 178.311 175.800 -0.007 0.000 1.105 27 F CA 1.412 59.403 58.000 -0.016 0.000 1.239 27 F CB -0.464 38.517 39.000 -0.032 0.000 0.991 27 F HN 0.251 nan 8.300 nan 0.000 0.474 28 A N -0.104 122.785 122.820 0.115 0.000 1.908 28 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 28 A C 2.257 179.791 177.584 -0.084 0.000 1.181 28 A CA 1.985 54.029 52.037 0.012 0.000 0.627 28 A CB -1.087 17.983 19.000 0.117 0.000 0.818 28 A HN 0.623 nan 8.150 nan 0.000 0.445 29 E N -0.518 119.656 120.200 -0.043 0.000 2.028 29 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 29 E C 2.022 178.564 176.600 -0.096 0.000 0.988 29 E CA 1.450 57.819 56.400 -0.050 0.000 0.799 29 E CB -0.205 29.486 29.700 -0.016 0.000 0.755 29 E HN 0.342 nan 8.360 nan 0.000 0.447 30 L N 0.998 122.148 121.223 -0.120 0.000 2.046 30 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 30 L C 2.466 179.211 176.870 -0.207 0.000 1.077 30 L CA 1.589 56.347 54.840 -0.136 0.000 0.747 30 L CB -0.813 41.180 42.059 -0.111 0.000 0.896 30 L HN 0.220 nan 8.230 nan 0.000 0.432 31 K N -1.152 119.025 120.400 -0.371 0.000 2.404 31 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 31 K C 0.725 177.165 176.600 -0.268 0.000 1.023 31 K CA -0.006 56.036 56.287 -0.409 0.000 1.094 31 K CB 0.262 32.273 32.500 -0.814 0.000 0.841 31 K HN 0.365 nan 8.250 nan 0.000 0.523 32 K N 0.052 120.334 120.400 -0.197 0.000 3.257 32 K HA -0.098 4.222 4.320 -0.000 0.000 0.270 32 K C -0.283 176.257 176.600 -0.100 0.000 0.984 32 K CA 0.566 56.784 56.287 -0.115 0.000 0.739 32 K CB -2.625 29.825 32.500 -0.082 0.000 1.351 32 K HN 0.109 nan 8.250 nan 0.000 0.463 33 V N 0.906 120.753 119.914 -0.111 0.000 2.459 33 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 33 V C 0.816 176.921 176.094 0.017 0.000 1.029 33 V CA -0.910 61.370 62.300 -0.033 0.000 0.874 33 V CB 1.916 33.737 31.823 -0.003 0.000 0.985 33 V HN 0.585 nan 8.190 nan 0.000 0.438 37 V N 1.643 121.598 119.914 0.067 0.000 2.287 37 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 37 V C 2.515 178.658 176.094 0.082 0.000 1.053 37 V CA 1.767 64.109 62.300 0.070 0.000 1.027 37 V CB -0.563 31.303 31.823 0.073 0.000 0.646 37 V HN 0.323 nan 8.190 nan 0.000 0.447 38 L N -0.881 120.402 121.223 0.100 0.000 2.056 38 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 38 L C 2.414 179.349 176.870 0.109 0.000 1.078 38 L CA 1.422 56.320 54.840 0.097 0.000 0.749 38 L CB -0.552 41.574 42.059 0.112 0.000 0.901 38 L HN 0.297 nan 8.230 nan 0.000 0.433 39 L N -0.232 121.064 121.223 0.122 0.000 2.127 39 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 39 L C 1.823 178.748 176.870 0.092 0.000 1.089 39 L CA 1.094 56.006 54.840 0.119 0.000 0.757 39 L CB -0.483 41.624 42.059 0.081 0.000 0.899 39 L HN 0.406 nan 8.230 nan 0.000 0.434 40 N N -0.705 118.042 118.700 0.078 0.000 2.336 40 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 40 N C 0.325 175.880 175.510 0.075 0.000 1.113 40 N CA 0.028 53.120 53.050 0.071 0.000 0.858 40 N CB 0.465 38.987 38.487 0.059 0.000 0.970 40 N HN 0.166 nan 8.380 nan 0.000 0.471 41 S N 0.991 116.738 115.700 0.079 0.000 2.603 41 S HA 0.380 4.850 4.470 -0.000 0.000 0.268 41 S C 0.648 175.295 174.600 0.078 0.000 1.317 41 S CA -0.399 57.847 58.200 0.076 0.000 1.012 41 S CB 1.240 64.484 63.200 0.073 0.000 0.926 41 S HN 0.400 nan 8.310 nan 0.000 0.539 42 R N 0.072 120.615 120.500 0.070 0.000 2.752 42 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 42 R C -0.652 175.655 176.300 0.012 0.000 1.026 42 R CA -0.923 55.209 56.100 0.054 0.000 0.901 42 R CB 0.302 30.640 30.300 0.063 0.000 1.243 42 R HN 0.490 nan 8.270 nan 0.000 0.463 43 L N -0.154 121.052 121.223 -0.029 0.000 2.529 43 L HA 0.429 4.769 4.340 -0.000 0.000 0.223 43 L C 0.464 177.284 176.870 -0.085 0.000 1.113 43 L CA 0.559 55.331 54.840 -0.114 0.000 0.861 43 L CB 0.485 42.459 42.059 -0.142 0.000 1.012 43 L HN 0.785 nan 8.230 nan 0.000 0.461 44 A N -1.405 121.394 122.820 -0.035 0.000 2.604 44 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 44 A C 0.474 178.052 177.584 -0.011 0.000 1.067 44 A CA 0.032 52.053 52.037 -0.026 0.000 0.683 44 A CB 0.923 19.905 19.000 -0.031 0.000 1.281 44 A HN -0.040 nan 8.150 nan 0.000 0.407 45 A N 0.686 123.501 122.820 -0.008 0.000 1.940 45 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 45 A C 1.169 178.744 177.584 -0.015 0.000 1.176 45 A CA 2.409 54.445 52.037 -0.002 0.000 0.631 45 A CB -0.467 18.532 19.000 -0.001 0.000 0.814 45 A HN 1.056 nan 8.150 nan 0.000 0.446 46 D N -1.445 118.934 120.400 -0.035 0.000 2.388 46 D HA 0.114 4.753 4.640 -0.000 0.000 0.221 46 D C 0.461 176.689 176.300 -0.121 0.000 1.133 46 D CA -0.169 53.789 54.000 -0.070 0.000 0.831 46 D CB -0.418 40.344 40.800 -0.064 0.000 0.962 46 D HN 0.541 nan 8.370 nan 0.000 0.502 47 Q N -0.135 119.616 119.800 -0.082 0.000 2.266 47 Q HA 0.348 4.688 4.340 -0.000 0.000 0.261 47 Q C -0.776 175.211 176.000 -0.021 0.000 0.985 47 Q CA -0.883 54.866 55.803 -0.090 0.000 0.873 47 Q CB 1.057 29.796 28.738 0.002 0.000 1.306 47 Q HN -0.083 nan 8.270 nan 0.000 0.447 48 F N 2.873 122.875 119.950 0.086 0.000 2.602 48 F HA -0.044 4.483 4.527 -0.000 0.000 0.367 48 F C 1.085 176.930 175.800 0.075 0.000 1.126 48 F CA 0.020 58.067 58.000 0.080 0.000 1.321 48 F CB -0.013 39.046 39.000 0.099 0.000 1.094 48 F HN 0.619 nan 8.300 nan 0.000 0.594 49 N N 2.229 121.098 118.700 0.282 0.000 2.322 49 N HA 0.047 4.787 4.740 -0.000 0.000 0.270 49 N C 0.836 176.436 175.510 0.151 0.000 1.286 49 N CA -0.492 52.660 53.050 0.170 0.000 0.948 49 N CB 0.004 38.569 38.487 0.129 0.000 1.164 49 N HN 0.507 nan 8.380 nan 0.000 0.551 50 L N -0.145 121.154 121.223 0.126 0.000 2.046 50 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 50 L C 2.030 178.982 176.870 0.136 0.000 1.077 50 L CA 1.379 56.305 54.840 0.143 0.000 0.747 50 L CB -0.857 41.296 42.059 0.157 0.000 0.896 50 L HN 0.699 nan 8.230 nan 0.000 0.432 51 I N -0.568 120.056 120.570 0.091 0.000 2.118 51 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 51 I C 2.608 178.717 176.117 -0.014 0.000 1.070 51 I CA 1.302 62.616 61.300 0.024 0.000 1.327 51 I CB -0.425 37.577 38.000 0.003 0.000 1.034 51 I HN 0.296 nan 8.210 nan 0.000 0.405 52 R N 0.423 120.912 120.500 -0.019 0.000 2.075 52 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 52 R C 2.190 178.431 176.300 -0.098 0.000 1.126 52 R CA 1.055 57.073 56.100 -0.136 0.000 0.963 52 R CB -0.715 29.435 30.300 -0.249 0.000 0.858 52 R HN 0.488 nan 8.270 nan 0.000 0.435 53 Q N 0.484 120.317 119.800 0.055 0.000 2.096 53 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 53 Q C 2.342 178.377 176.000 0.060 0.000 0.982 53 Q CA 1.264 57.144 55.803 0.129 0.000 0.850 53 Q CB -0.577 28.282 28.738 0.201 0.000 0.901 53 Q HN 0.166 nan 8.270 nan 0.000 0.422 54 V N 1.344 121.295 119.914 0.060 0.000 2.295 54 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 54 V C 2.403 178.455 176.094 -0.069 0.000 1.049 54 V CA 1.977 64.297 62.300 0.032 0.000 1.024 54 V CB -0.697 31.159 31.823 0.054 0.000 0.648 54 V HN 0.381 nan 8.190 nan 0.000 0.447 55 Q N -0.355 119.375 119.800 -0.116 0.000 2.112 55 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 55 Q C 2.205 178.092 176.000 -0.189 0.000 0.987 55 Q CA 2.079 57.781 55.803 -0.167 0.000 0.858 55 Q CB -0.323 28.308 28.738 -0.178 0.000 0.905 55 Q HN 0.608 nan 8.270 nan 0.000 0.420 56 I N 0.319 120.745 120.570 -0.241 0.000 2.315 56 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 56 I C 2.379 178.339 176.117 -0.262 0.000 1.117 56 I CA 0.775 61.872 61.300 -0.338 0.000 1.404 56 I CB -0.388 37.227 38.000 -0.641 0.000 1.071 56 I HN 0.161 nan 8.210 nan 0.000 0.419 57 A N 0.113 122.838 122.820 -0.158 0.000 1.902 57 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 57 A C 2.464 179.966 177.584 -0.138 0.000 1.181 57 A CA 1.790 53.768 52.037 -0.098 0.000 0.623 57 A CB -1.197 17.791 19.000 -0.019 0.000 0.818 57 A HN 0.527 nan 8.150 nan 0.000 0.443 58 C N -0.433 118.796 119.300 -0.119 0.000 2.432 58 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 58 C C 2.384 177.329 174.990 -0.075 0.000 1.249 58 C CA 1.148 60.103 59.018 -0.104 0.000 1.725 58 C CB -1.191 26.462 27.740 -0.146 0.000 2.028 58 C HN 0.604 nan 8.230 nan 0.000 0.477 59 D N 0.314 120.661 120.400 -0.088 0.000 2.178 59 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 59 D C 2.188 178.473 176.300 -0.026 0.000 0.980 59 D CA 1.449 55.422 54.000 -0.045 0.000 0.842 59 D CB -0.598 40.163 40.800 -0.065 0.000 0.948 59 D HN 0.450 nan 8.370 nan 0.000 0.472 60 T N 0.462 114.972 114.554 -0.073 0.000 2.746 60 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 60 T C 1.984 176.647 174.700 -0.061 0.000 1.039 60 T CA 1.474 63.536 62.100 -0.062 0.000 1.142 60 T CB -0.184 68.603 68.868 -0.135 0.000 0.866 60 T HN 0.196 nan 8.240 nan 0.000 0.444 61 A N 1.531 124.273 122.820 -0.130 0.000 1.872 61 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 61 A C 2.224 179.930 177.584 0.203 0.000 1.187 61 A CA 1.780 53.811 52.037 -0.011 0.000 0.614 61 A CB -0.507 18.466 19.000 -0.046 0.000 0.826 61 A HN 0.467 nan 8.150 nan 0.000 0.442 62 K N -0.241 120.255 120.400 0.159 0.000 2.002 62 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 62 K C 1.798 178.529 176.600 0.219 0.000 1.048 62 K CA 1.887 58.310 56.287 0.227 0.000 0.930 62 K CB -0.311 32.227 32.500 0.063 0.000 0.714 62 K HN 0.198 nan 8.250 nan 0.000 0.438 63 V N 0.879 120.872 119.914 0.133 0.000 2.427 63 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 63 V C 2.432 178.650 176.094 0.207 0.000 1.051 63 V CA 1.926 64.301 62.300 0.125 0.000 1.048 63 V CB -0.815 31.053 31.823 0.075 0.000 0.666 63 V HN 0.640 nan 8.190 nan 0.000 0.456 64 G N 0.083 109.058 108.800 0.292 0.000 2.476 64 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 64 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 64 G C 1.649 176.758 174.900 0.349 0.000 1.164 64 G CA 1.425 46.798 45.100 0.455 0.000 0.768 64 G HN 0.399 nan 8.290 nan 0.000 0.560 65 V N 1.282 121.330 119.914 0.223 0.000 2.453 65 V HA -0.009 4.111 4.120 -0.000 0.000 0.247 65 V C 3.278 179.326 176.094 -0.076 0.000 1.048 65 V CA 1.727 64.031 62.300 0.006 0.000 1.049 65 V CB -0.607 31.087 31.823 -0.215 0.000 0.672 65 V HN 0.490 nan 8.190 nan 0.000 0.457 66 A N 0.231 123.122 122.820 0.118 0.000 1.883 66 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 66 A C 2.390 179.999 177.584 0.041 0.000 1.186 66 A CA 1.958 54.096 52.037 0.168 0.000 0.624 66 A CB -0.504 18.624 19.000 0.212 0.000 0.822 66 A HN 0.487 nan 8.150 nan 0.000 0.444 67 R N -0.793 119.713 120.500 0.009 0.000 2.081 67 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 67 R C 2.115 178.358 176.300 -0.096 0.000 1.131 67 R CA 1.421 57.458 56.100 -0.106 0.000 0.960 67 R CB -0.543 29.587 30.300 -0.285 0.000 0.856 67 R HN 0.512 nan 8.270 nan 0.000 0.436 68 L N 0.329 121.544 121.223 -0.014 0.000 2.131 68 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 68 L C 2.441 179.216 176.870 -0.158 0.000 1.092 68 L CA 1.658 56.498 54.840 -0.000 0.000 0.759 68 L CB -0.510 41.632 42.059 0.138 0.000 0.903 68 L HN 0.376 nan 8.230 nan 0.000 0.435 69 T N -4.211 110.186 114.554 -0.262 0.000 3.081 69 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 69 T C 1.440 176.089 174.700 -0.085 0.000 1.100 69 T CA 0.389 62.330 62.100 -0.266 0.000 1.038 69 T CB 0.370 69.082 68.868 -0.260 0.000 0.962 69 T HN 0.433 nan 8.240 nan 0.000 0.516 70 G N 1.619 110.384 108.800 -0.057 0.000 2.160 70 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.251 70 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.251 70 G C -0.110 174.790 174.900 -0.000 0.000 1.008 70 G CA 0.126 45.206 45.100 -0.034 0.000 0.724 70 G HN 0.654 nan 8.290 nan 0.000 0.514 71 Q N -0.454 119.373 119.800 0.045 0.000 2.636 71 Q HA 0.572 4.912 4.340 -0.000 0.000 0.233 71 Q C 1.378 177.434 176.000 0.093 0.000 1.143 71 Q CA -0.433 55.420 55.803 0.082 0.000 0.969 71 Q CB 0.473 29.298 28.738 0.145 0.000 1.185 71 Q HN 0.495 nan 8.270 nan 0.000 0.546 72 L N 0.480 121.724 121.223 0.036 0.000 2.590 72 L HA 0.063 4.403 4.340 -0.000 0.000 0.227 72 L C 2.393 179.267 176.870 0.007 0.000 1.099 72 L CA 0.514 55.364 54.840 0.016 0.000 0.872 72 L CB 0.034 42.079 42.059 -0.023 0.000 1.088 72 L HN 0.618 nan 8.230 nan 0.000 0.479 73 E N 0.602 120.808 120.200 0.011 0.000 2.106 73 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 73 E C 0.844 177.444 176.600 -0.000 0.000 0.984 73 E CA 1.529 57.928 56.400 -0.001 0.000 0.806 73 E CB -0.243 29.456 29.700 -0.002 0.000 0.750 73 E HN 0.391 nan 8.360 nan 0.000 0.458 74 T N -0.961 113.605 114.554 0.021 0.000 3.071 74 T HA 0.709 5.059 4.350 -0.000 0.000 0.311 74 T C -0.834 173.890 174.700 0.041 0.000 1.042 74 T CA 0.028 62.136 62.100 0.013 0.000 1.028 74 T CB 1.503 70.380 68.868 0.014 0.000 1.068 74 T HN 0.823 nan 8.240 nan 0.000 0.451 75 A N 3.376 126.174 122.820 -0.038 0.000 2.606 75 A HA 0.936 5.256 4.320 -0.000 0.000 0.293 75 A C -3.023 174.422 177.584 -0.232 0.000 1.082 75 A CA -1.705 50.238 52.037 -0.156 0.000 0.685 75 A CB 0.393 19.255 19.000 -0.230 0.000 1.284 75 A HN 0.588 nan 8.150 nan 0.000 0.408 76 P HA 0.312 nan 4.420 nan 0.000 0.265 76 P C -0.833 176.209 177.300 -0.429 0.000 1.187 76 P CA 0.171 63.055 63.100 -0.360 0.000 0.766 76 P CB 0.381 31.858 31.700 -0.373 0.000 0.820 77 K N 2.687 122.832 120.400 -0.425 0.000 2.293 77 K HA 0.341 4.661 4.320 -0.000 0.000 0.267 77 K C -1.081 175.259 176.600 -0.433 0.000 1.010 77 K CA -0.501 55.588 56.287 -0.331 0.000 0.875 77 K CB 0.151 32.542 32.500 -0.181 0.000 1.106 77 K HN 0.489 nan 8.250 nan 0.000 0.450 78 H N 1.177 120.203 119.070 -0.073 0.000 2.529 78 H HA 0.235 4.791 4.556 -0.000 0.000 0.348 78 H C -0.256 175.035 175.328 -0.062 0.000 1.152 78 H CA -0.596 55.412 56.048 -0.066 0.000 1.202 78 H CB 1.744 31.462 29.762 -0.073 0.000 1.562 78 H HN 0.691 nan 8.280 nan 0.000 0.515 79 D N 0.566 121.006 120.400 0.068 0.000 2.431 79 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 79 D C -0.329 175.969 176.300 -0.002 0.000 1.130 79 D CA -0.217 53.791 54.000 0.013 0.000 0.834 79 D CB 0.158 40.957 40.800 -0.001 0.000 0.985 79 D HN 0.525 nan 8.370 nan 0.000 0.504 80 D N 0.026 120.423 120.400 -0.004 0.000 2.981 80 D HA -0.168 4.472 4.640 -0.000 0.000 0.223 80 D C 1.023 177.302 176.300 -0.034 0.000 1.151 80 D CA 1.165 55.139 54.000 -0.042 0.000 0.827 80 D CB -1.920 38.841 40.800 -0.065 0.000 1.101 80 D HN 0.445 nan 8.370 nan 0.000 0.426 81 S N -1.609 114.079 115.700 -0.020 0.000 2.528 81 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 81 S C 0.662 175.249 174.600 -0.023 0.000 0.985 81 S CA -0.156 58.034 58.200 -0.016 0.000 0.914 81 S CB 0.277 63.473 63.200 -0.008 0.000 0.776 81 S HN 0.240 nan 8.310 nan 0.000 0.526 82 E N 2.372 122.551 120.200 -0.035 0.000 2.529 82 E HA 0.148 4.498 4.350 -0.000 0.000 0.259 82 E C 1.010 177.585 176.600 -0.042 0.000 0.966 82 E CA 0.903 57.275 56.400 -0.047 0.000 0.937 82 E CB 0.520 30.174 29.700 -0.077 0.000 0.923 82 E HN 0.566 nan 8.360 nan 0.000 0.468 83 T N -2.011 112.522 114.554 -0.035 0.000 3.016 83 T HA 0.105 4.455 4.350 -0.000 0.000 0.271 83 T C 0.520 175.204 174.700 -0.027 0.000 0.968 83 T CA 0.067 62.153 62.100 -0.024 0.000 0.891 83 T CB 0.205 69.067 68.868 -0.010 0.000 1.149 83 T HN 0.465 nan 8.240 nan 0.000 0.524 84 T N -0.282 114.246 114.554 -0.043 0.000 2.930 84 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 84 T C 0.838 175.483 174.700 -0.091 0.000 1.052 84 T CA -0.870 61.202 62.100 -0.047 0.000 1.017 84 T CB 1.897 70.744 68.868 -0.034 0.000 1.137 84 T HN -0.053 nan 8.240 nan 0.000 0.511 85 L N 1.952 123.118 121.223 -0.095 0.000 2.046 85 L HA 0.171 4.511 4.340 -0.000 0.000 0.208 85 L C 2.789 179.567 176.870 -0.154 0.000 1.077 85 L CA 2.513 57.249 54.840 -0.172 0.000 0.747 85 L CB -1.543 40.449 42.059 -0.112 0.000 0.896 85 L HN 0.957 nan 8.230 nan 0.000 0.432 86 A N -0.554 122.214 122.820 -0.086 0.000 1.903 86 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 86 A C 2.177 179.714 177.584 -0.077 0.000 1.191 86 A CA 2.229 54.226 52.037 -0.066 0.000 0.638 86 A CB -0.800 18.178 19.000 -0.037 0.000 0.823 86 A HN 0.638 nan 8.150 nan 0.000 0.451 87 E N -0.421 119.732 120.200 -0.077 0.000 2.077 87 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 87 E C 2.004 178.536 176.600 -0.113 0.000 0.989 87 E CA 1.198 57.552 56.400 -0.076 0.000 0.800 87 E CB -0.284 29.380 29.700 -0.061 0.000 0.746 87 E HN 0.638 nan 8.360 nan 0.000 0.452 88 L N 0.498 121.622 121.223 -0.165 0.000 2.093 88 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 88 L C 2.537 179.281 176.870 -0.211 0.000 1.085 88 L CA 0.990 55.698 54.840 -0.220 0.000 0.755 88 L CB -0.310 41.553 42.059 -0.326 0.000 0.904 88 L HN 0.083 nan 8.230 nan 0.000 0.435 89 R N -0.182 120.200 120.500 -0.196 0.000 2.096 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 89 R C 2.248 178.502 176.300 -0.078 0.000 1.127 89 R CA 1.306 57.329 56.100 -0.127 0.000 0.968 89 R CB -0.292 29.951 30.300 -0.096 0.000 0.861 89 R HN 0.519 nan 8.270 nan 0.000 0.440 90 Q N -0.010 119.748 119.800 -0.069 0.000 2.079 90 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 90 Q C 2.157 178.133 176.000 -0.041 0.000 0.974 90 Q CA 1.347 57.130 55.803 -0.033 0.000 0.840 90 Q CB -0.141 28.587 28.738 -0.017 0.000 0.898 90 Q HN 0.212 nan 8.270 nan 0.000 0.430 91 R N 0.859 121.293 120.500 -0.110 0.000 2.081 91 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 91 R C 2.049 178.248 176.300 -0.168 0.000 1.131 91 R CA 1.311 57.274 56.100 -0.229 0.000 0.960 91 R CB -0.207 29.892 30.300 -0.335 0.000 0.856 91 R HN 0.223 nan 8.270 nan 0.000 0.436 92 I N 0.501 121.003 120.570 -0.113 0.000 2.179 92 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 92 I C 2.520 178.636 176.117 -0.002 0.000 1.088 92 I CA 1.355 62.623 61.300 -0.054 0.000 1.357 92 I CB -0.487 37.493 38.000 -0.033 0.000 1.051 92 I HN 0.336 nan 8.210 nan 0.000 0.409 93 A N -0.059 122.763 122.820 0.004 0.000 1.908 93 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 93 A C 2.503 180.131 177.584 0.072 0.000 1.181 93 A CA 2.381 54.440 52.037 0.037 0.000 0.627 93 A CB -0.928 18.088 19.000 0.027 0.000 0.818 93 A HN 0.433 nan 8.150 nan 0.000 0.445 94 S N -0.694 115.055 115.700 0.082 0.000 2.359 94 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 94 S C 1.896 176.611 174.600 0.191 0.000 1.035 94 S CA 1.828 60.117 58.200 0.149 0.000 1.018 94 S CB -0.524 62.829 63.200 0.255 0.000 0.876 94 S HN 0.315 nan 8.310 nan 0.000 0.448 95 V N 1.959 121.969 119.914 0.159 0.000 2.427 95 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 95 V C 2.435 178.670 176.094 0.237 0.000 1.051 95 V CA 1.641 64.069 62.300 0.214 0.000 1.048 95 V CB -0.708 31.188 31.823 0.122 0.000 0.666 95 V HN 0.460 nan 8.190 nan 0.000 0.456 96 L N -0.278 121.036 121.223 0.151 0.000 2.012 96 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 96 L C 2.662 179.623 176.870 0.151 0.000 1.073 96 L CA 2.070 56.988 54.840 0.130 0.000 0.748 96 L CB -0.963 41.146 42.059 0.085 0.000 0.891 96 L HN 0.343 nan 8.230 nan 0.000 0.431 97 T N -1.356 113.291 114.554 0.155 0.000 2.708 97 T HA -0.265 4.085 4.350 -0.000 0.000 0.266 97 T C 1.672 176.498 174.700 0.210 0.000 1.037 97 T CA 1.600 63.791 62.100 0.151 0.000 1.146 97 T CB -0.394 68.552 68.868 0.129 0.000 0.865 97 T HN 0.331 nan 8.240 nan 0.000 0.435 98 Y N 1.837 122.223 120.300 0.144 0.000 2.128 98 Y HA -0.083 4.467 4.550 0.001 0.000 0.284 98 Y C 1.971 178.083 175.900 0.353 0.000 1.154 98 Y CA 1.143 59.366 58.100 0.205 0.000 1.149 98 Y CB -0.608 37.981 38.460 0.215 0.000 0.976 98 Y HN 0.134 nan 8.280 nan 0.000 0.505 99 L N 0.015 121.388 121.223 0.250 0.000 2.201 99 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 99 L C 2.272 179.290 176.870 0.247 0.000 1.105 99 L CA 1.461 56.419 54.840 0.198 0.000 0.775 99 L CB -0.531 41.608 42.059 0.134 0.000 0.913 99 L HN 0.285 nan 8.230 nan 0.000 0.440 100 E N 0.054 120.359 120.200 0.174 0.000 2.265 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 100 E C 2.097 178.773 176.600 0.127 0.000 0.996 100 E CA 0.810 57.296 56.400 0.143 0.000 0.832 100 E CB -0.114 29.646 29.700 0.101 0.000 0.756 100 E HN 0.540 nan 8.360 nan 0.000 0.491 101 G N 0.086 108.922 108.800 0.060 0.000 2.650 101 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.214 101 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.214 101 G C 0.225 175.007 174.900 -0.198 0.000 1.136 101 G CA -0.138 44.897 45.100 -0.108 0.000 0.789 101 G HN -0.013 nan 8.290 nan 0.000 0.536 102 F N 1.110 121.082 119.950 0.036 0.000 2.377 102 F HA 0.529 5.055 4.527 -0.001 0.000 0.328 102 F C 0.881 176.823 175.800 0.237 0.000 1.094 102 F CA -0.672 57.413 58.000 0.141 0.000 1.093 102 F CB 1.803 40.949 39.000 0.243 0.000 1.214 102 F HN 0.020 nan 8.300 nan 0.000 0.518 103 S N -0.196 115.700 115.700 0.327 0.000 2.671 103 S HA 0.297 4.767 4.470 -0.000 0.000 0.299 103 S C 0.754 175.274 174.600 -0.133 0.000 1.116 103 S CA -0.649 57.539 58.200 -0.019 0.000 0.912 103 S CB 1.551 64.715 63.200 -0.059 0.000 1.130 103 S HN 0.780 nan 8.310 nan 0.000 0.501 104 E N 0.886 120.693 120.200 -0.655 0.000 2.147 104 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 104 E C 1.866 178.492 176.600 0.043 0.000 1.005 104 E CA 1.726 57.901 56.400 -0.375 0.000 0.810 104 E CB -0.617 28.856 29.700 -0.378 0.000 0.736 104 E HN 0.786 nan 8.360 nan 0.000 0.460 105 A N 0.858 123.690 122.820 0.019 0.000 2.067 105 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 105 A C 1.705 179.365 177.584 0.127 0.000 1.158 105 A CA 1.459 53.536 52.037 0.065 0.000 0.661 105 A CB -0.270 18.741 19.000 0.019 0.000 0.801 105 A HN 0.319 nan 8.150 nan 0.000 0.452 106 D N -1.071 119.444 120.400 0.191 0.000 2.310 106 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 106 D C 0.340 176.651 176.300 0.018 0.000 0.965 106 D CA 0.851 54.937 54.000 0.143 0.000 0.879 106 D CB -0.154 40.807 40.800 0.268 0.000 0.921 106 D HN 0.527 nan 8.370 nan 0.000 0.510 107 F N 0.461 120.493 119.950 0.136 0.000 2.639 107 F HA 0.300 4.827 4.527 0.000 0.000 0.300 107 F C 1.993 177.875 175.800 0.137 0.000 1.109 107 F CA -0.517 57.569 58.000 0.143 0.000 1.335 107 F CB -0.101 38.999 39.000 0.167 0.000 1.014 107 F HN -0.153 nan 8.300 nan 0.000 0.537 108 A N 0.637 123.585 122.820 0.214 0.000 1.927 108 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 108 A C 1.794 179.490 177.584 0.187 0.000 1.185 108 A CA 2.060 54.206 52.037 0.182 0.000 0.639 108 A CB -0.402 18.670 19.000 0.120 0.000 0.820 108 A HN 0.368 nan 8.150 nan 0.000 0.451 109 N N -1.136 117.651 118.700 0.145 0.000 2.282 109 N HA 0.357 5.097 4.740 -0.000 0.000 0.240 109 N C 1.064 176.661 175.510 0.145 0.000 1.182 109 N CA 0.678 53.807 53.050 0.132 0.000 0.874 109 N CB 0.513 39.046 38.487 0.077 0.000 1.126 109 N HN 0.430 nan 8.380 nan 0.000 0.516 110 A N 0.938 123.876 122.820 0.197 0.000 1.969 110 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 110 A C 2.322 180.057 177.584 0.252 0.000 1.169 110 A CA 1.642 53.806 52.037 0.212 0.000 0.635 110 A CB -0.317 18.885 19.000 0.336 0.000 0.810 110 A HN 0.286 nan 8.150 nan 0.000 0.445 111 A N -0.377 122.621 122.820 0.298 0.000 1.940 111 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 111 A C 2.258 179.972 177.584 0.217 0.000 1.176 111 A CA 2.451 54.667 52.037 0.300 0.000 0.631 111 A CB -0.916 18.312 19.000 0.379 0.000 0.814 111 A HN 0.817 nan 8.150 nan 0.000 0.446 112 T N -3.524 111.131 114.554 0.168 0.000 3.010 112 T HA 0.377 4.727 4.350 -0.000 0.000 0.257 112 T C 0.619 175.373 174.700 0.090 0.000 1.020 112 T CA -0.105 62.066 62.100 0.118 0.000 0.938 112 T CB -0.457 68.461 68.868 0.083 0.000 1.049 112 T HN 0.319 nan 8.240 nan 0.000 0.522 113 I N 2.304 122.926 120.570 0.087 0.000 2.815 113 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 113 I C -0.167 175.972 176.117 0.037 0.000 1.209 113 I CA -0.050 61.271 61.300 0.036 0.000 1.431 113 I CB 0.690 38.703 38.000 0.021 0.000 1.351 113 I HN 0.294 nan 8.210 nan 0.000 0.585 114 Q N 7.252 127.028 119.800 -0.041 0.000 2.256 114 Q HA 0.515 4.855 4.340 -0.000 0.000 0.254 114 Q C -1.030 174.958 176.000 -0.020 0.000 0.916 114 Q CA -0.328 55.446 55.803 -0.049 0.000 0.932 114 Q CB 2.031 30.510 28.738 -0.432 0.000 1.207 114 Q HN 0.561 nan 8.270 nan 0.000 0.426 115 I N 1.260 121.879 120.570 0.083 0.000 2.406 115 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 115 I C -0.496 175.673 176.117 0.086 0.000 0.999 115 I CA -0.429 60.827 61.300 -0.074 0.000 1.124 115 I CB 1.999 39.798 38.000 -0.335 0.000 1.289 115 I HN 0.433 nan 8.210 nan 0.000 0.441 116 S N 5.763 121.413 115.700 -0.083 0.000 2.733 116 S HA 0.407 4.877 4.470 -0.000 0.000 0.294 116 S C -0.657 173.657 174.600 -0.477 0.000 1.149 116 S CA -0.628 57.557 58.200 -0.025 0.000 1.034 116 S CB 1.073 64.353 63.200 0.133 0.000 1.015 116 S HN 0.557 nan 8.310 nan 0.000 0.486 117 Q N 3.490 122.569 119.800 -1.202 0.000 2.382 117 Q HA 0.243 4.583 4.340 -0.000 0.000 0.229 117 Q C -1.531 174.156 176.000 -0.521 0.000 1.006 117 Q CA -1.883 53.281 55.803 -1.065 0.000 0.916 117 Q CB 0.343 28.117 28.738 -1.606 0.000 1.235 117 Q HN 0.406 nan 8.270 nan 0.000 0.512 118 P HA -0.172 nan 4.420 nan 0.000 0.218 118 P C 0.786 178.066 177.300 -0.034 0.000 1.148 118 P CA 1.520 64.543 63.100 -0.128 0.000 0.822 118 P CB 0.127 31.770 31.700 -0.095 0.000 0.784 119 R N -1.571 118.922 120.500 -0.012 0.000 2.319 119 R HA 0.028 4.368 4.340 -0.000 0.000 0.204 119 R C 1.187 177.693 176.300 0.344 0.000 0.954 119 R CA 0.503 56.692 56.100 0.148 0.000 1.066 119 R CB -2.021 28.380 30.300 0.169 0.000 0.991 119 R HN 0.269 nan 8.270 nan 0.000 0.486 120 W N -0.066 121.245 121.300 0.018 0.000 3.278 120 W HA 0.243 4.902 4.660 -0.001 0.000 0.308 120 W C 0.378 176.908 176.519 0.018 0.000 1.253 120 W CA -0.369 56.987 57.345 0.018 0.000 1.759 120 W CB -0.064 29.403 29.460 0.012 0.000 1.093 120 W HN 0.568 nan 8.180 nan 0.000 0.648 121 Q N -0.274 119.659 119.800 0.221 0.000 2.487 121 Q HA -0.193 4.147 4.340 -0.000 0.000 0.279 121 Q C 1.351 177.428 176.000 0.128 0.000 1.228 121 Q CA 0.834 56.717 55.803 0.132 0.000 0.873 121 Q CB -1.686 27.109 28.738 0.095 0.000 1.260 121 Q HN 0.435 nan 8.270 nan 0.000 0.471 122 G N -0.903 107.991 108.800 0.156 0.000 2.225 122 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 122 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 122 G C 0.137 175.165 174.900 0.214 0.000 0.988 122 G CA 0.439 45.629 45.100 0.151 0.000 0.625 122 G HN 0.294 nan 8.290 nan 0.000 0.527 123 K N 0.213 120.741 120.400 0.213 0.000 2.295 123 K HA 0.526 4.846 4.320 -0.000 0.000 0.270 123 K C 0.045 176.830 176.600 0.308 0.000 1.011 123 K CA 0.075 56.459 56.287 0.161 0.000 0.953 123 K CB 0.600 33.106 32.500 0.010 0.000 0.956 123 K HN 0.608 nan 8.250 nan 0.000 0.477 124 Y N -0.519 119.865 120.300 0.139 0.000 2.605 124 Y HA 0.648 5.198 4.550 -0.001 0.000 0.343 124 Y C -1.225 174.754 175.900 0.133 0.000 1.036 124 Y CA -1.411 56.809 58.100 0.200 0.000 1.065 124 Y CB 1.063 39.598 38.460 0.124 0.000 1.288 124 Y HN 0.275 nan 8.280 nan 0.000 0.481 125 L N 2.146 123.566 121.223 0.328 0.000 2.319 125 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 125 L C 0.134 177.234 176.870 0.383 0.000 1.011 125 L CA -1.249 53.727 54.840 0.226 0.000 0.818 125 L CB 2.558 44.786 42.059 0.282 0.000 1.316 125 L HN 0.964 nan 8.230 nan 0.000 0.432 126 T N -1.995 112.746 114.554 0.313 0.000 2.860 126 T HA 0.132 4.482 4.350 -0.000 0.000 0.299 126 T C 1.293 176.174 174.700 0.301 0.000 1.045 126 T CA -0.062 62.215 62.100 0.294 0.000 1.071 126 T CB 1.370 70.384 68.868 0.243 0.000 0.985 126 T HN 0.748 nan 8.240 nan 0.000 0.537 127 G N -0.107 108.849 108.800 0.260 0.000 2.442 127 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 127 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 127 G C 1.116 176.221 174.900 0.343 0.000 1.141 127 G CA 0.747 46.031 45.100 0.306 0.000 0.763 127 G HN 0.868 nan 8.290 nan 0.000 0.554 128 Y N 1.385 121.765 120.300 0.133 0.000 2.097 128 Y HA -0.154 4.396 4.550 -0.001 0.000 0.282 128 Y C 2.857 178.794 175.900 0.061 0.000 1.152 128 Y CA 2.379 60.496 58.100 0.029 0.000 1.136 128 Y CB -0.102 38.307 38.460 -0.084 0.000 0.975 128 Y HN 0.364 nan 8.280 nan 0.000 0.498 129 E N -0.725 119.646 120.200 0.284 0.000 2.077 129 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 129 E C 1.996 178.712 176.600 0.192 0.000 0.989 129 E CA 1.394 57.908 56.400 0.190 0.000 0.800 129 E CB -0.525 29.295 29.700 0.199 0.000 0.746 129 E HN 0.535 nan 8.360 nan 0.000 0.452 130 F N 1.566 121.600 119.950 0.140 0.000 2.126 130 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 130 F C 2.144 178.049 175.800 0.176 0.000 1.096 130 F CA 1.503 59.611 58.000 0.180 0.000 1.255 130 F CB -0.320 38.791 39.000 0.184 0.000 0.997 130 F HN -0.048 nan 8.300 nan 0.000 0.479 131 A N 0.525 123.358 122.820 0.022 0.000 1.873 131 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 131 A C 2.337 179.854 177.584 -0.112 0.000 1.186 131 A CA 1.812 53.797 52.037 -0.087 0.000 0.616 131 A CB -1.055 17.939 19.000 -0.010 0.000 0.823 131 A HN 0.480 nan 8.150 nan 0.000 0.442 132 I N -0.837 119.655 120.570 -0.131 0.000 2.333 132 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 132 I C 2.194 178.279 176.117 -0.055 0.000 1.106 132 I CA 1.290 62.511 61.300 -0.130 0.000 1.411 132 I CB -0.208 37.656 38.000 -0.227 0.000 1.082 132 I HN 0.400 nan 8.210 nan 0.000 0.420 133 E N -1.405 118.781 120.200 -0.023 0.000 2.415 133 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 133 E C 1.517 178.137 176.600 0.034 0.000 1.007 133 E CA 0.226 56.633 56.400 0.013 0.000 0.890 133 E CB 0.485 30.209 29.700 0.040 0.000 0.891 133 E HN 0.493 nan 8.360 nan 0.000 0.496 134 H N -0.322 118.678 119.070 -0.117 0.000 2.162 134 H HA 0.280 4.835 4.556 -0.000 0.000 0.228 134 H C 1.907 177.107 175.328 -0.213 0.000 0.941 134 H CA 0.965 56.933 56.048 -0.134 0.000 1.213 134 H CB 0.162 29.880 29.762 -0.074 0.000 1.318 134 H HN 0.083 nan 8.280 nan 0.000 0.496 135 A N 1.908 124.561 122.820 -0.278 0.000 1.865 135 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 135 A C 2.581 180.150 177.584 -0.026 0.000 1.191 135 A CA 1.831 53.763 52.037 -0.175 0.000 0.623 135 A CB -1.000 17.879 19.000 -0.201 0.000 0.826 135 A HN 0.404 nan 8.150 nan 0.000 0.444 136 I N 0.000 120.617 120.570 0.078 0.000 2.113 136 I HA -0.176 3.994 4.170 -0.000 0.000 0.238 136 I C -0.525 175.686 176.117 0.157 0.000 1.070 136 I CA 1.630 63.051 61.300 0.201 0.000 1.332 136 I CB -1.087 37.047 38.000 0.223 0.000 1.044 136 I HN 0.225 nan 8.210 nan 0.000 0.402 137 P HA -0.132 nan 4.420 nan 0.000 0.215 137 P C 1.147 178.490 177.300 0.071 0.000 1.153 137 P CA 1.418 64.579 63.100 0.103 0.000 0.853 137 P CB -0.137 31.569 31.700 0.010 0.000 0.788 138 N N -0.586 118.090 118.700 -0.040 0.000 2.166 138 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 138 N C 1.647 177.201 175.510 0.073 0.000 1.019 138 N CA 0.774 53.818 53.050 -0.009 0.000 0.856 138 N CB -0.964 37.477 38.487 -0.077 0.000 0.993 138 N HN 0.082 nan 8.380 nan 0.000 0.426 139 L N 0.119 121.263 121.223 -0.132 0.000 2.027 139 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 139 L C 1.566 178.292 176.870 -0.241 0.000 1.074 139 L CA 1.714 56.351 54.840 -0.338 0.000 0.745 139 L CB -1.000 40.526 42.059 -0.888 0.000 0.898 139 L HN 0.103 nan 8.230 nan 0.000 0.433 140 Y N -0.898 119.410 120.300 0.013 0.000 2.242 140 Y HA -0.273 4.277 4.550 -0.001 0.000 0.291 140 Y C 2.439 178.380 175.900 0.068 0.000 1.137 140 Y CA 1.677 59.820 58.100 0.071 0.000 1.181 140 Y CB -0.897 37.620 38.460 0.094 0.000 0.989 140 Y HN 0.156 nan 8.280 nan 0.000 0.527 141 F N 0.400 120.361 119.950 0.017 0.000 2.043 141 F HA -0.329 4.197 4.527 -0.001 0.000 0.297 141 F C 2.609 178.291 175.800 -0.196 0.000 1.121 141 F CA 2.111 60.023 58.000 -0.146 0.000 1.199 141 F CB -0.509 38.298 39.000 -0.321 0.000 0.968 141 F HN 0.114 nan 8.300 nan 0.000 0.478 142 H N 0.075 119.291 119.070 0.243 0.000 2.389 142 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 142 H C 2.542 177.894 175.328 0.040 0.000 1.081 142 H CA 1.884 58.016 56.048 0.141 0.000 1.345 142 H CB -0.489 29.367 29.762 0.157 0.000 1.393 142 H HN 0.360 nan 8.280 nan 0.000 0.520 143 I N 0.535 121.186 120.570 0.134 0.000 2.226 143 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 143 I C 2.254 178.465 176.117 0.157 0.000 1.100 143 I CA 1.259 62.640 61.300 0.136 0.000 1.374 143 I CB -0.308 37.753 38.000 0.102 0.000 1.057 143 I HN 0.165 nan 8.210 nan 0.000 0.413 144 T N -0.055 114.555 114.554 0.093 0.000 2.821 144 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 144 T C 1.896 176.535 174.700 -0.101 0.000 1.046 144 T CA 1.888 63.947 62.100 -0.069 0.000 1.139 144 T CB -0.321 68.413 68.868 -0.223 0.000 0.871 144 T HN 0.357 nan 8.240 nan 0.000 0.454 145 T N 2.009 116.441 114.554 -0.203 0.000 2.746 145 T HA 0.003 4.352 4.350 -0.000 0.000 0.267 145 T C 2.428 177.112 174.700 -0.026 0.000 1.039 145 T CA 1.090 63.073 62.100 -0.196 0.000 1.142 145 T CB -0.543 68.142 68.868 -0.306 0.000 0.866 145 T HN 0.427 nan 8.240 nan 0.000 0.444 146 A N 0.948 123.794 122.820 0.043 0.000 1.865 146 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 146 A C 2.075 179.669 177.584 0.017 0.000 1.191 146 A CA 1.865 53.938 52.037 0.062 0.000 0.623 146 A CB -1.249 17.818 19.000 0.112 0.000 0.826 146 A HN 0.566 nan 8.150 nan 0.000 0.444 147 Y N 0.910 121.160 120.300 -0.083 0.000 2.102 147 Y HA -0.217 4.334 4.550 0.000 0.000 0.280 147 Y C 2.472 178.295 175.900 -0.128 0.000 1.178 147 Y CA 1.837 59.871 58.100 -0.110 0.000 1.146 147 Y CB -0.877 37.546 38.460 -0.061 0.000 0.968 147 Y HN 0.218 nan 8.280 nan 0.000 0.504 148 G N 0.145 109.046 108.800 0.168 0.000 2.422 148 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 148 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 148 G C 1.754 176.637 174.900 -0.028 0.000 1.146 148 G CA 1.257 46.391 45.100 0.056 0.000 0.769 148 G HN 0.521 nan 8.290 nan 0.000 0.547 149 I N 0.248 120.796 120.570 -0.037 0.000 2.179 149 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 149 I C 2.730 178.806 176.117 -0.067 0.000 1.088 149 I CA 0.735 62.024 61.300 -0.019 0.000 1.357 149 I CB -0.227 37.773 38.000 0.001 0.000 1.051 149 I HN 0.134 nan 8.210 nan 0.000 0.409 150 L N 0.089 121.207 121.223 -0.176 0.000 2.017 150 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 150 L C 2.779 179.440 176.870 -0.348 0.000 1.073 150 L CA 1.235 55.895 54.840 -0.300 0.000 0.745 150 L CB -0.507 41.306 42.059 -0.409 0.000 0.894 150 L HN 0.163 nan 8.230 nan 0.000 0.432 151 R N -0.413 119.877 120.500 -0.350 0.000 2.083 151 R HA -0.252 4.088 4.340 -0.000 0.000 0.237 151 R C 2.406 178.612 176.300 -0.157 0.000 1.137 151 R CA 1.748 57.658 56.100 -0.316 0.000 0.951 151 R CB -0.554 29.554 30.300 -0.320 0.000 0.851 151 R HN 0.349 nan 8.270 nan 0.000 0.434 152 H N 0.092 119.058 119.070 -0.173 0.000 2.387 152 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 152 H C 1.168 176.424 175.328 -0.120 0.000 1.099 152 H CA 2.175 58.153 56.048 -0.116 0.000 1.315 152 H CB -0.130 29.582 29.762 -0.083 0.000 1.380 152 H HN 0.294 nan 8.280 nan 0.000 0.513 153 N N -0.835 117.745 118.700 -0.200 0.000 2.467 153 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 153 N C 0.825 176.150 175.510 -0.309 0.000 1.106 153 N CA 0.964 53.866 53.050 -0.247 0.000 0.892 153 N CB 0.809 39.194 38.487 -0.170 0.000 0.969 153 N HN 0.637 nan 8.380 nan 0.000 0.454 154 G N -0.078 108.491 108.800 -0.386 0.000 2.192 154 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.193 154 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.193 154 G C -0.018 174.546 174.900 -0.560 0.000 0.999 154 G CA -0.283 44.638 45.100 -0.299 0.000 0.659 154 G HN 0.116 nan 8.290 nan 0.000 0.503 155 V N 1.409 120.783 119.914 -0.899 0.000 2.540 155 V HA 0.166 4.286 4.120 -0.000 0.000 0.297 155 V C 1.044 176.933 176.094 -0.342 0.000 1.024 155 V CA 0.548 62.413 62.300 -0.724 0.000 1.105 155 V CB 1.091 32.524 31.823 -0.651 0.000 0.938 155 V HN 0.414 nan 8.190 nan 0.000 0.482 156 E N 3.229 123.331 120.200 -0.164 0.000 2.346 156 E HA 0.166 4.516 4.350 -0.000 0.000 0.317 156 E C -0.071 176.457 176.600 -0.121 0.000 1.404 156 E CA -0.298 56.041 56.400 -0.102 0.000 1.534 156 E CB 0.320 30.011 29.700 -0.014 0.000 1.309 156 E HN 0.704 nan 8.360 nan 0.000 0.499 157 V N -1.304 118.473 119.914 -0.228 0.000 2.644 157 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 157 V C 0.650 176.682 176.094 -0.104 0.000 1.053 157 V CA -0.637 61.531 62.300 -0.219 0.000 0.987 157 V CB 1.653 33.190 31.823 -0.478 0.000 1.006 157 V HN 0.271 nan 8.190 nan 0.000 0.472 158 G N 1.807 110.658 108.800 0.085 0.000 3.015 158 G HA2 0.491 4.451 3.960 -0.000 0.000 0.281 158 G HA3 0.491 4.451 3.960 -0.000 0.000 0.281 158 G C 0.039 175.116 174.900 0.294 0.000 1.386 158 G CA -0.409 44.807 45.100 0.193 0.000 0.959 158 G HN 0.822 nan 8.290 nan 0.000 0.522 159 K N -0.178 120.328 120.400 0.175 0.000 2.152 159 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 159 K C 2.500 179.196 176.600 0.160 0.000 1.048 159 K CA 1.919 58.271 56.287 0.108 0.000 0.933 159 K CB -0.244 32.276 32.500 0.034 0.000 0.721 159 K HN 0.211 nan 8.250 nan 0.000 0.447 160 K N 0.822 121.301 120.400 0.133 0.000 2.147 160 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 160 K C 1.577 178.252 176.600 0.125 0.000 1.049 160 K CA 1.648 58.003 56.287 0.113 0.000 0.936 160 K CB -0.666 31.888 32.500 0.089 0.000 0.722 160 K HN 0.488 nan 8.250 nan 0.000 0.446 161 D N -0.825 119.675 120.400 0.167 0.000 2.149 161 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 161 D C 1.737 178.161 176.300 0.206 0.000 0.972 161 D CA 1.086 55.185 54.000 0.165 0.000 0.835 161 D CB -0.223 40.676 40.800 0.164 0.000 0.966 161 D HN 0.443 nan 8.370 nan 0.000 0.476 162 Y N 1.442 121.813 120.300 0.118 0.000 2.220 162 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 162 Y C 2.158 178.072 175.900 0.023 0.000 1.129 162 Y CA 1.149 59.273 58.100 0.041 0.000 1.161 162 Y CB -0.253 38.113 38.460 -0.158 0.000 0.997 162 Y HN -0.154 nan 8.280 nan 0.000 0.522 163 L N -0.241 121.015 121.223 0.055 0.000 2.179 163 L HA 0.170 4.510 4.340 -0.000 0.000 0.208 163 L C 1.425 178.259 176.870 -0.060 0.000 1.096 163 L CA 0.561 55.364 54.840 -0.060 0.000 0.779 163 L CB -1.052 41.030 42.059 0.038 0.000 0.922 163 L HN 0.499 nan 8.230 nan 0.000 0.443 164 G N -0.488 108.307 108.800 -0.009 0.000 2.725 164 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 164 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 164 G C -0.114 174.772 174.900 -0.024 0.000 1.357 164 G CA -0.514 44.579 45.100 -0.012 0.000 0.866 164 G HN 0.482 nan 8.290 nan 0.000 0.548 168 Y N 1.348 121.652 120.300 0.007 0.000 2.511 168 Y HA 0.361 4.910 4.550 -0.001 0.000 0.332 168 Y C 1.342 177.246 175.900 0.006 0.000 1.177 168 Y CA 0.495 58.598 58.100 0.006 0.000 1.422 168 Y CB 0.885 39.349 38.460 0.007 0.000 1.271 168 Y HN 0.031 nan 8.280 nan 0.000 0.550 169 K N 1.486 121.999 120.400 0.187 0.000 2.395 169 K HA 0.838 5.157 4.320 -0.000 0.000 0.247 169 K C -0.998 175.644 176.600 0.071 0.000 0.973 169 K CA -1.159 55.186 56.287 0.098 0.000 0.828 169 K CB 2.051 34.591 32.500 0.066 0.000 1.272 169 K HN 0.650 nan 8.250 nan 0.000 0.439 170 A N 2.235 125.082 122.820 0.044 0.000 2.306 170 A HA 0.539 4.859 4.320 -0.000 0.000 0.314 170 A C -2.306 175.291 177.584 0.021 0.000 1.164 170 A CA -1.435 50.617 52.037 0.024 0.000 0.822 170 A CB -0.229 18.781 19.000 0.016 0.000 1.130 170 A HN 0.440 nan 8.150 nan 0.000 0.496 171 P HA 0.221 nan 4.420 nan 0.000 0.268 171 P C 0.421 177.727 177.300 0.010 0.000 1.204 171 P CA -0.046 63.062 63.100 0.012 0.000 0.768 171 P CB 0.400 32.105 31.700 0.008 0.000 0.842 172 I N -0.756 119.820 120.570 0.011 0.000 4.154 172 I HA 0.350 4.520 4.170 -0.000 0.000 0.334 172 I C -0.366 175.756 176.117 0.007 0.000 1.371 172 I CA 0.089 61.394 61.300 0.009 0.000 1.110 172 I CB 0.323 38.328 38.000 0.009 0.000 1.085 172 I HN 0.147 nan 8.210 nan 0.000 0.398 173 L N 0.000 121.227 121.223 0.007 0.000 2.949 173 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 173 L CA 0.000 54.843 54.840 0.006 0.000 0.813 173 L CB 0.000 42.063 42.059 0.006 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502