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 3m1y_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLQKLAVFDF DSTLVNAETI ESLARAWGVF DEVKTITLKA XNGXTDFHKS DATA SEQUENCE LILRVSKLKN XPLKLAKEVC ESLPLFEGAL ELVSALKEKN YKVVCFSGGF DATA SEQUENCE DLATNHYRDL LHLDAAFSNT LIVENDALNG LVTGHXXFSH SKGEXLLVLQ DATA SEQUENCE RLLNISKTNT LVVGDGANDL SXFKHAHIKI AFNAKEVLKQ HATHCINEPD DATA SEQUENCE LALIKPLIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.564 174.600 -0.061 0.000 1.055 0 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 0 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 1 L N 1.057 122.238 121.223 -0.070 0.000 2.456 1 L HA 0.632 4.972 4.340 -0.000 0.000 0.272 1 L C 0.241 177.041 176.870 -0.117 0.000 1.189 1 L CA -0.406 54.388 54.840 -0.077 0.000 0.846 1 L CB 0.592 42.610 42.059 -0.070 0.000 1.111 1 L HN 0.365 nan 8.230 nan 0.000 0.475 2 Q N 3.196 122.937 119.800 -0.098 0.000 2.330 2 Q HA 0.196 4.536 4.340 -0.000 0.000 0.279 2 Q C -1.021 174.878 176.000 -0.168 0.000 1.024 2 Q CA 0.549 56.282 55.803 -0.117 0.000 0.900 2 Q CB 0.716 29.419 28.738 -0.059 0.000 1.221 2 Q HN 0.738 nan 8.270 nan 0.000 0.396 3 K N 2.484 122.717 120.400 -0.277 0.000 2.346 3 K HA 0.603 4.923 4.320 -0.000 0.000 0.238 3 K C -1.608 174.946 176.600 -0.076 0.000 1.039 3 K CA -1.118 54.980 56.287 -0.314 0.000 0.861 3 K CB 1.272 33.260 32.500 -0.853 0.000 1.278 3 K HN 0.461 nan 8.250 nan 0.000 0.460 4 L N 0.668 121.944 121.223 0.087 0.000 2.381 4 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 4 L C -1.665 175.327 176.870 0.203 0.000 0.988 4 L CA -0.279 54.658 54.840 0.163 0.000 0.824 4 L CB 1.603 43.707 42.059 0.075 0.000 1.263 4 L HN 0.708 nan 8.230 nan 0.000 0.410 5 A N 4.925 127.829 122.820 0.141 0.000 2.291 5 A HA 0.720 5.040 4.320 -0.000 0.000 0.311 5 A C -1.351 176.113 177.584 -0.201 0.000 1.224 5 A CA -0.534 51.433 52.037 -0.117 0.000 0.821 5 A CB 1.367 20.216 19.000 -0.252 0.000 1.172 5 A HN 0.749 nan 8.150 nan 0.000 0.494 6 V N 4.027 123.735 119.914 -0.344 0.000 2.495 6 V HA 0.771 4.891 4.120 -0.000 0.000 0.298 6 V C -1.426 174.403 176.094 -0.442 0.000 1.031 6 V CA -0.618 61.446 62.300 -0.394 0.000 0.871 6 V CB 1.126 32.604 31.823 -0.575 0.000 0.988 6 V HN 0.703 nan 8.190 nan 0.000 0.432 7 F N 4.093 123.928 119.950 -0.191 0.000 2.480 7 F HA 0.501 5.028 4.527 -0.000 0.000 0.329 7 F C 0.253 176.038 175.800 -0.025 0.000 1.091 7 F CA -0.589 57.355 58.000 -0.094 0.000 0.972 7 F CB 1.745 40.705 39.000 -0.067 0.000 1.150 7 F HN 0.608 nan 8.300 nan 0.000 0.467 8 D N 1.176 121.720 120.400 0.241 0.000 2.329 8 D HA 0.123 4.763 4.640 -0.000 0.000 0.246 8 D C 0.251 176.707 176.300 0.261 0.000 1.111 8 D CA -0.036 54.097 54.000 0.222 0.000 0.941 8 D CB 0.819 41.715 40.800 0.159 0.000 1.169 8 D HN 0.324 nan 8.370 nan 0.000 0.441 9 F N 1.049 121.057 119.950 0.098 0.000 2.204 9 F HA 0.183 4.710 4.527 -0.000 0.000 0.276 9 F C 0.413 176.243 175.800 0.049 0.000 1.085 9 F CA 0.369 58.400 58.000 0.052 0.000 1.160 9 F CB -0.195 38.831 39.000 0.044 0.000 1.091 9 F HN 0.253 nan 8.300 nan 0.000 0.522 10 D N 1.686 122.096 120.400 0.016 0.000 2.434 10 D HA 0.059 4.699 4.640 -0.000 0.000 0.252 10 D C 0.588 176.897 176.300 0.014 0.000 1.185 10 D CA 0.906 54.866 54.000 -0.067 0.000 0.886 10 D CB 0.805 41.656 40.800 0.084 0.000 1.148 10 D HN 0.392 nan 8.370 nan 0.000 0.483 11 S N 0.908 116.633 115.700 0.042 0.000 3.490 11 S HA -0.172 4.298 4.470 -0.000 0.000 0.301 11 S C 1.149 175.931 174.600 0.303 0.000 1.233 11 S CA 1.373 59.718 58.200 0.242 0.000 0.914 11 S CB -0.968 62.329 63.200 0.162 0.000 1.047 11 S HN 0.659 nan 8.310 nan 0.000 0.602 12 T N -0.337 114.336 114.554 0.199 0.000 3.388 12 T HA 0.347 4.697 4.350 -0.000 0.000 0.254 12 T C 1.511 176.181 174.700 -0.051 0.000 1.002 12 T CA 0.369 62.520 62.100 0.085 0.000 1.164 12 T CB 0.009 68.939 68.868 0.102 0.000 1.184 12 T HN 0.203 nan 8.240 nan 0.000 0.399 13 L N 1.869 123.037 121.223 -0.091 0.000 2.145 13 L HA 0.261 4.601 4.340 -0.000 0.000 0.201 13 L C 0.654 177.442 176.870 -0.136 0.000 1.075 13 L CA 0.419 55.144 54.840 -0.192 0.000 0.773 13 L CB 0.135 42.032 42.059 -0.270 0.000 0.936 13 L HN 0.180 nan 8.230 nan 0.000 0.451 14 V N -2.478 117.197 119.914 -0.400 0.000 2.472 14 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 14 V C -0.042 175.850 176.094 -0.336 0.000 1.037 14 V CA -0.878 61.122 62.300 -0.499 0.000 0.908 14 V CB 1.406 32.721 31.823 -0.848 0.000 0.985 14 V HN 0.144 nan 8.190 nan 0.000 0.454 15 N N 3.266 121.560 118.700 -0.677 0.000 3.178 15 N HA 0.596 5.336 4.740 -0.000 0.000 0.300 15 N C -0.276 175.031 175.510 -0.338 0.000 1.242 15 N CA 0.834 53.370 53.050 -0.857 0.000 1.192 15 N CB -0.267 37.405 38.487 -1.358 0.000 1.463 15 N HN 1.292 nan 8.380 nan 0.000 0.539 16 A N 0.675 123.391 122.820 -0.173 0.000 2.489 16 A HA 0.464 4.784 4.320 -0.000 0.000 0.293 16 A C -1.610 175.959 177.584 -0.025 0.000 1.004 16 A CA -0.789 51.203 52.037 -0.074 0.000 0.626 16 A CB 0.544 19.497 19.000 -0.078 0.000 1.345 16 A HN 0.304 nan 8.150 nan 0.000 0.447 17 E N -0.025 120.205 120.200 0.050 0.000 2.155 17 E HA 0.597 4.946 4.350 -0.000 0.000 0.264 17 E C 0.816 177.502 176.600 0.142 0.000 0.886 17 E CA 0.230 56.686 56.400 0.092 0.000 0.752 17 E CB 1.330 31.098 29.700 0.113 0.000 1.133 17 E HN 0.590 nan 8.360 nan 0.000 0.414 18 T N 4.093 118.755 114.554 0.180 0.000 2.635 18 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 18 T C 1.687 176.569 174.700 0.302 0.000 1.040 18 T CA 1.483 63.741 62.100 0.263 0.000 1.156 18 T CB -0.242 68.818 68.868 0.320 0.000 0.863 18 T HN 0.532 nan 8.240 nan 0.000 0.430 19 I N 2.123 122.882 120.570 0.315 0.000 2.208 19 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 19 I C 2.426 178.694 176.117 0.252 0.000 1.097 19 I CA 1.666 63.174 61.300 0.347 0.000 1.363 19 I CB -0.460 37.726 38.000 0.311 0.000 1.051 19 I HN 0.467 nan 8.210 nan 0.000 0.413 20 E N -1.326 119.012 120.200 0.229 0.000 2.358 20 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 20 E C 1.980 178.780 176.600 0.334 0.000 1.010 20 E CA 0.945 57.514 56.400 0.281 0.000 0.856 20 E CB -0.323 29.539 29.700 0.269 0.000 0.795 20 E HN 0.358 nan 8.360 nan 0.000 0.504 21 S N 0.411 116.254 115.700 0.238 0.000 2.436 21 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 21 S C 1.597 176.302 174.600 0.175 0.000 1.014 21 S CA 0.199 58.504 58.200 0.175 0.000 0.950 21 S CB -0.012 63.273 63.200 0.142 0.000 0.784 21 S HN 0.139 nan 8.310 nan 0.000 0.504 22 L N 1.574 122.916 121.223 0.198 0.000 2.072 22 L HA 0.160 4.500 4.340 -0.000 0.000 0.205 22 L C 2.486 179.479 176.870 0.205 0.000 1.079 22 L CA 1.476 56.414 54.840 0.163 0.000 0.752 22 L CB -1.344 40.799 42.059 0.141 0.000 0.906 22 L HN 0.271 nan 8.230 nan 0.000 0.436 23 A N 0.122 123.092 122.820 0.250 0.000 1.930 23 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 23 A C 2.335 180.111 177.584 0.320 0.000 1.175 23 A CA 1.517 53.731 52.037 0.296 0.000 0.627 23 A CB -0.529 18.631 19.000 0.266 0.000 0.815 23 A HN 0.531 nan 8.150 nan 0.000 0.443 24 R N -0.531 120.154 120.500 0.307 0.000 2.280 24 R HA 0.211 4.551 4.340 -0.000 0.000 0.207 24 R C 1.754 178.120 176.300 0.110 0.000 1.043 24 R CA 1.304 57.494 56.100 0.150 0.000 1.006 24 R CB -0.333 29.904 30.300 -0.106 0.000 0.885 24 R HN 0.306 nan 8.270 nan 0.000 0.467 25 A N 0.537 123.456 122.820 0.165 0.000 1.911 25 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 25 A C 1.853 179.604 177.584 0.278 0.000 1.189 25 A CA 0.423 52.560 52.037 0.166 0.000 0.639 25 A CB -1.030 18.056 19.000 0.144 0.000 0.839 25 A HN 0.631 nan 8.150 nan 0.000 0.449 26 W N 0.174 121.496 121.300 0.037 0.000 2.518 26 W HA 0.179 4.839 4.660 -0.000 0.000 0.273 26 W C 1.136 177.674 176.519 0.032 0.000 1.247 26 W CA 0.834 58.195 57.345 0.027 0.000 1.288 26 W CB 0.285 29.760 29.460 0.024 0.000 1.107 26 W HN 0.540 nan 8.180 nan 0.000 0.586 27 G N 0.572 109.441 108.800 0.115 0.000 2.167 27 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.194 27 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.194 27 G C -0.428 174.466 174.900 -0.010 0.000 1.027 27 G CA -0.094 44.996 45.100 -0.016 0.000 0.717 27 G HN 0.218 nan 8.290 nan 0.000 0.501 28 V N -0.097 119.881 119.914 0.107 0.000 3.070 28 V HA 0.284 4.404 4.120 -0.000 0.000 0.355 28 V C 1.558 177.744 176.094 0.154 0.000 1.400 28 V CA 0.319 62.677 62.300 0.097 0.000 1.170 28 V CB -0.437 31.446 31.823 0.100 0.000 1.169 28 V HN 0.398 nan 8.190 nan 0.000 0.554 29 F N 1.813 121.792 119.950 0.048 0.000 2.087 29 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 29 F C 1.982 177.806 175.800 0.040 0.000 1.100 29 F CA 2.367 60.398 58.000 0.052 0.000 1.226 29 F CB 0.061 39.086 39.000 0.042 0.000 0.983 29 F HN 0.292 nan 8.300 nan 0.000 0.479 30 D N 0.212 120.617 120.400 0.008 0.000 2.078 30 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 30 D C 2.143 178.378 176.300 -0.109 0.000 0.990 30 D CA 1.859 55.806 54.000 -0.089 0.000 0.827 30 D CB -0.306 40.506 40.800 0.021 0.000 0.975 30 D HN 0.505 nan 8.370 nan 0.000 0.451 31 E N 0.352 120.524 120.200 -0.046 0.000 2.118 31 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 31 E C 2.333 178.900 176.600 -0.055 0.000 0.992 31 E CA 0.633 57.010 56.400 -0.038 0.000 0.804 31 E CB 0.090 29.785 29.700 -0.009 0.000 0.741 31 E HN 0.148 nan 8.360 nan 0.000 0.458 32 V N 1.534 121.407 119.914 -0.068 0.000 2.323 32 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 32 V C 2.392 178.407 176.094 -0.131 0.000 1.041 32 V CA 1.638 63.899 62.300 -0.066 0.000 1.025 32 V CB -0.404 31.408 31.823 -0.019 0.000 0.656 32 V HN 0.170 nan 8.190 nan 0.000 0.451 33 K N -0.286 119.944 120.400 -0.284 0.000 2.211 33 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 33 K C 2.063 178.561 176.600 -0.170 0.000 1.047 33 K CA 1.902 57.992 56.287 -0.328 0.000 0.935 33 K CB -0.156 31.959 32.500 -0.641 0.000 0.728 33 K HN 0.524 nan 8.250 nan 0.000 0.452 34 T N 1.272 115.747 114.554 -0.130 0.000 2.732 34 T HA -0.036 4.314 4.350 -0.000 0.000 0.261 34 T C 1.791 176.462 174.700 -0.048 0.000 1.040 34 T CA 1.303 63.359 62.100 -0.074 0.000 1.145 34 T CB -0.120 68.715 68.868 -0.056 0.000 0.866 34 T HN 0.181 nan 8.240 nan 0.000 0.427 35 I N 2.030 122.574 120.570 -0.044 0.000 2.248 35 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 35 I C 2.984 179.093 176.117 -0.014 0.000 1.107 35 I CA 1.724 63.008 61.300 -0.026 0.000 1.373 35 I CB -0.916 37.069 38.000 -0.025 0.000 1.055 35 I HN 0.421 nan 8.210 nan 0.000 0.418 36 T N -0.092 114.453 114.554 -0.015 0.000 2.812 36 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 36 T C 1.848 176.554 174.700 0.010 0.000 1.042 36 T CA 0.846 62.952 62.100 0.011 0.000 1.140 36 T CB -0.351 68.526 68.868 0.014 0.000 0.870 36 T HN 0.084 nan 8.240 nan 0.000 0.445 37 L N 1.322 122.540 121.223 -0.010 0.000 2.046 37 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 37 L C 2.746 179.618 176.870 0.002 0.000 1.077 37 L CA 1.716 56.553 54.840 -0.005 0.000 0.747 37 L CB -0.687 41.361 42.059 -0.018 0.000 0.896 37 L HN 0.320 nan 8.230 nan 0.000 0.432 38 K N -0.626 119.773 120.400 -0.002 0.000 2.283 38 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 38 K C 1.021 177.630 176.600 0.014 0.000 1.048 38 K CA 0.673 56.962 56.287 0.003 0.000 0.948 38 K CB -0.154 32.345 32.500 -0.003 0.000 0.742 38 K HN 0.323 nan 8.250 nan 0.000 0.458 45 D N 0.731 121.171 120.400 0.068 0.000 2.449 45 D HA 0.257 4.897 4.640 -0.000 0.000 0.236 45 D C 1.169 177.537 176.300 0.114 0.000 1.149 45 D CA -0.053 54.016 54.000 0.115 0.000 0.878 45 D CB 0.326 41.202 40.800 0.127 0.000 1.198 45 D HN 0.469 nan 8.370 nan 0.000 0.446 46 F N 3.034 123.025 119.950 0.069 0.000 2.134 46 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 46 F C 2.066 177.913 175.800 0.078 0.000 1.097 46 F CA 1.881 59.907 58.000 0.043 0.000 1.264 46 F CB -0.535 38.466 39.000 0.003 0.000 1.001 46 F HN 0.671 nan 8.300 nan 0.000 0.479 47 H N 0.482 119.350 119.070 -0.336 0.000 2.251 47 H HA -0.184 4.372 4.556 -0.000 0.000 0.294 47 H C 2.134 177.236 175.328 -0.375 0.000 1.078 47 H CA 1.527 57.296 56.048 -0.466 0.000 1.246 47 H CB 0.049 29.703 29.762 -0.181 0.000 1.358 47 H HN 0.037 nan 8.280 nan 0.000 0.488 48 K N 0.477 120.770 120.400 -0.178 0.000 2.103 48 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 48 K C 2.373 178.858 176.600 -0.191 0.000 1.048 48 K CA 1.197 57.361 56.287 -0.205 0.000 0.930 48 K CB -0.429 32.013 32.500 -0.096 0.000 0.716 48 K HN 0.272 nan 8.250 nan 0.000 0.444 49 S N 1.573 117.166 115.700 -0.179 0.000 2.383 49 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 49 S C 1.860 176.350 174.600 -0.184 0.000 1.030 49 S CA 1.004 59.120 58.200 -0.140 0.000 1.002 49 S CB -0.237 62.914 63.200 -0.081 0.000 0.829 49 S HN 0.170 nan 8.310 nan 0.000 0.467 50 L N 2.675 123.685 121.223 -0.355 0.000 2.005 50 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 50 L C 2.066 178.849 176.870 -0.145 0.000 1.072 50 L CA 1.531 56.201 54.840 -0.283 0.000 0.744 50 L CB -0.726 41.032 42.059 -0.502 0.000 0.895 50 L HN 0.492 nan 8.230 nan 0.000 0.433 51 I N -3.277 117.172 120.570 -0.202 0.000 2.315 51 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 51 I C 2.146 178.198 176.117 -0.107 0.000 1.117 51 I CA 1.343 62.550 61.300 -0.155 0.000 1.404 51 I CB -0.598 37.266 38.000 -0.227 0.000 1.071 51 I HN 0.217 nan 8.210 nan 0.000 0.419 52 L N 0.719 121.878 121.223 -0.106 0.000 2.056 52 L HA -0.092 4.247 4.340 -0.000 0.000 0.207 52 L C 2.945 179.794 176.870 -0.036 0.000 1.078 52 L CA 1.407 56.208 54.840 -0.066 0.000 0.749 52 L CB -0.686 41.336 42.059 -0.062 0.000 0.901 52 L HN 0.204 nan 8.230 nan 0.000 0.433 53 R N -0.424 120.059 120.500 -0.029 0.000 2.092 53 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 53 R C 2.260 178.572 176.300 0.021 0.000 1.119 53 R CA 1.001 57.107 56.100 0.009 0.000 0.970 53 R CB -0.270 30.048 30.300 0.029 0.000 0.864 53 R HN 0.162 nan 8.270 nan 0.000 0.440 54 V N 0.920 120.834 119.914 0.001 0.000 2.548 54 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 54 V C 2.250 178.313 176.094 -0.053 0.000 1.055 54 V CA 1.962 64.237 62.300 -0.042 0.000 1.065 54 V CB -0.237 31.543 31.823 -0.073 0.000 0.681 54 V HN 0.455 nan 8.190 nan 0.000 0.462 55 S N -0.214 115.464 115.700 -0.037 0.000 2.500 55 S HA -0.151 4.319 4.470 -0.000 0.000 0.239 55 S C 1.685 176.295 174.600 0.016 0.000 0.989 55 S CA 0.806 58.991 58.200 -0.025 0.000 0.951 55 S CB -0.310 62.871 63.200 -0.031 0.000 0.759 55 S HN 0.499 nan 8.310 nan 0.000 0.523 56 K N 0.390 120.814 120.400 0.040 0.000 2.459 56 K HA 0.269 4.589 4.320 -0.000 0.000 0.193 56 K C 0.555 177.284 176.600 0.214 0.000 1.030 56 K CA 0.165 56.515 56.287 0.105 0.000 1.026 56 K CB -0.237 32.319 32.500 0.094 0.000 0.809 56 K HN 0.361 nan 8.250 nan 0.000 0.504 57 L N 0.827 122.108 121.223 0.096 0.000 2.653 57 L HA 0.166 4.506 4.340 -0.000 0.000 0.231 57 L C 0.565 177.333 176.870 -0.170 0.000 1.153 57 L CA 0.116 54.931 54.840 -0.042 0.000 0.933 57 L CB -0.459 41.482 42.059 -0.196 0.000 1.175 57 L HN -0.075 nan 8.230 nan 0.000 0.473 58 K N 1.480 121.903 120.400 0.038 0.000 2.524 58 K HA 0.037 4.357 4.320 -0.000 0.000 0.279 58 K C 0.033 176.690 176.600 0.095 0.000 0.993 58 K CA 0.358 56.658 56.287 0.022 0.000 1.030 58 K CB 0.151 32.689 32.500 0.064 0.000 0.891 58 K HN 0.247 nan 8.250 nan 0.000 0.488 62 L N 2.091 123.228 121.223 -0.143 0.000 2.191 62 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 62 L C 1.992 178.806 176.870 -0.094 0.000 1.103 62 L CA 1.909 56.673 54.840 -0.126 0.000 0.769 62 L CB -0.247 41.752 42.059 -0.100 0.000 0.908 62 L HN 0.518 nan 8.230 nan 0.000 0.438 63 K N -0.669 119.688 120.400 -0.072 0.000 2.032 63 K HA -0.172 4.147 4.320 -0.000 0.000 0.209 63 K C 1.079 177.649 176.600 -0.051 0.000 1.048 63 K CA 1.038 57.294 56.287 -0.051 0.000 0.927 63 K CB -0.238 32.242 32.500 -0.034 0.000 0.712 63 K HN 0.246 nan 8.250 nan 0.000 0.441 64 L N -1.119 120.072 121.223 -0.053 0.000 2.482 64 L HA 0.188 4.528 4.340 -0.000 0.000 0.242 64 L C 0.903 177.730 176.870 -0.072 0.000 1.210 64 L CA 1.399 56.216 54.840 -0.039 0.000 0.819 64 L CB 0.995 43.043 42.059 -0.017 0.000 1.203 64 L HN 0.519 nan 8.230 nan 0.000 0.495 65 A N 0.120 122.909 122.820 -0.052 0.000 1.467 65 A HA -0.403 3.917 4.320 -0.000 0.000 0.224 65 A C 1.973 179.536 177.584 -0.035 0.000 0.419 65 A CA 1.916 53.916 52.037 -0.062 0.000 1.100 65 A CB -2.044 16.869 19.000 -0.146 0.000 1.463 65 A HN 0.836 nan 8.150 nan 0.000 0.719 66 K N 0.040 120.406 120.400 -0.057 0.000 2.155 66 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 66 K C 1.969 178.530 176.600 -0.066 0.000 1.052 66 K CA 1.640 57.892 56.287 -0.058 0.000 0.948 66 K CB -0.139 32.320 32.500 -0.068 0.000 0.728 66 K HN 0.742 nan 8.250 nan 0.000 0.448 67 E N -0.062 120.109 120.200 -0.048 0.000 2.112 67 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 67 E C 1.840 178.430 176.600 -0.017 0.000 0.979 67 E CA 0.595 56.969 56.400 -0.044 0.000 0.814 67 E CB 0.291 29.976 29.700 -0.026 0.000 0.762 67 E HN 0.096 nan 8.360 nan 0.000 0.460 68 V N 0.610 120.532 119.914 0.012 0.000 2.261 68 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 68 V C 2.440 178.589 176.094 0.091 0.000 1.047 68 V CA 1.679 64.011 62.300 0.053 0.000 1.015 68 V CB -0.450 31.414 31.823 0.069 0.000 0.642 68 V HN 0.523 nan 8.190 nan 0.000 0.446 69 C N 0.132 119.489 119.300 0.094 0.000 2.409 69 C HA -0.136 4.324 4.460 -0.000 0.000 0.284 69 C C 2.151 177.239 174.990 0.164 0.000 1.354 69 C CA 0.881 60.002 59.018 0.172 0.000 1.787 69 C CB -1.332 26.493 27.740 0.142 0.000 1.900 69 C HN 0.632 nan 8.230 nan 0.000 0.520 70 E N -0.235 119.934 120.200 -0.052 0.000 2.465 70 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 70 E C 1.097 177.676 176.600 -0.036 0.000 1.028 70 E CA 0.053 56.253 56.400 -0.333 0.000 0.899 70 E CB 0.168 29.430 29.700 -0.730 0.000 1.032 70 E HN 0.502 nan 8.360 nan 0.000 0.468 71 S N 0.529 116.295 115.700 0.111 0.000 2.730 71 S HA 0.209 4.679 4.470 -0.000 0.000 0.244 71 S C 0.421 175.119 174.600 0.163 0.000 1.022 71 S CA -0.349 57.925 58.200 0.123 0.000 1.014 71 S CB 0.472 63.706 63.200 0.057 0.000 0.963 71 S HN 0.141 nan 8.310 nan 0.000 0.540 72 L N 4.356 125.735 121.223 0.260 0.000 2.410 72 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 72 L C -2.060 174.833 176.870 0.038 0.000 1.152 72 L CA -1.597 53.316 54.840 0.120 0.000 0.855 72 L CB -0.022 42.094 42.059 0.095 0.000 1.129 72 L HN -0.001 nan 8.230 nan 0.000 0.463 73 P HA 0.140 nan 4.420 nan 0.000 0.271 73 P C -0.945 176.215 177.300 -0.232 0.000 1.220 73 P CA -0.391 62.641 63.100 -0.113 0.000 0.768 73 P CB 0.959 32.574 31.700 -0.143 0.000 0.848 74 L N 3.921 125.045 121.223 -0.165 0.000 2.357 74 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 74 L C 0.790 177.554 176.870 -0.176 0.000 1.080 74 L CA -0.458 54.268 54.840 -0.189 0.000 0.803 74 L CB -0.330 41.687 42.059 -0.069 0.000 1.174 74 L HN 0.240 nan 8.230 nan 0.000 0.443 75 F N 0.791 120.675 119.950 -0.111 0.000 2.471 75 F HA 0.157 4.684 4.527 -0.000 0.000 0.353 75 F C 1.124 176.897 175.800 -0.045 0.000 1.113 75 F CA -0.189 57.787 58.000 -0.039 0.000 1.262 75 F CB 0.264 39.252 39.000 -0.021 0.000 1.146 75 F HN 0.489 nan 8.300 nan 0.000 0.578 76 E N 1.117 121.443 120.200 0.210 0.000 2.437 76 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 76 E C 1.067 177.718 176.600 0.084 0.000 1.030 76 E CA 0.840 57.308 56.400 0.114 0.000 0.934 76 E CB 0.226 29.993 29.700 0.112 0.000 0.943 76 E HN 0.896 nan 8.360 nan 0.000 0.444 77 G N 1.513 110.332 108.800 0.031 0.000 2.234 77 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.260 77 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.260 77 G C 1.068 175.928 174.900 -0.066 0.000 0.987 77 G CA 0.765 45.860 45.100 -0.008 0.000 0.625 77 G HN 0.700 nan 8.290 nan 0.000 0.532 78 A N 0.240 123.010 122.820 -0.084 0.000 1.852 78 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 78 A C 2.426 179.922 177.584 -0.146 0.000 1.215 78 A CA 2.771 54.704 52.037 -0.173 0.000 0.641 78 A CB -0.633 18.285 19.000 -0.137 0.000 0.838 78 A HN 1.414 nan 8.150 nan 0.000 0.450 79 L N 0.123 121.306 121.223 -0.067 0.000 2.042 79 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 79 L C 2.423 179.284 176.870 -0.015 0.000 1.076 79 L CA 2.891 57.718 54.840 -0.022 0.000 0.749 79 L CB -0.672 41.398 42.059 0.018 0.000 0.893 79 L HN 0.680 nan 8.230 nan 0.000 0.432 80 E N -0.695 119.494 120.200 -0.019 0.000 2.077 80 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 80 E C 2.286 178.875 176.600 -0.019 0.000 0.989 80 E CA 1.471 57.865 56.400 -0.010 0.000 0.800 80 E CB -0.291 29.406 29.700 -0.005 0.000 0.746 80 E HN 0.621 nan 8.360 nan 0.000 0.452 81 L N 0.539 121.736 121.223 -0.044 0.000 2.056 81 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 81 L C 2.430 179.288 176.870 -0.019 0.000 1.078 81 L CA 0.944 55.762 54.840 -0.036 0.000 0.749 81 L CB -0.134 41.890 42.059 -0.059 0.000 0.901 81 L HN 0.148 nan 8.230 nan 0.000 0.433 82 V N -0.606 119.279 119.914 -0.049 0.000 2.407 82 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 82 V C 2.574 178.684 176.094 0.027 0.000 1.055 82 V CA 1.931 64.228 62.300 -0.005 0.000 1.049 82 V CB -0.222 31.577 31.823 -0.041 0.000 0.662 82 V HN 0.432 nan 8.190 nan 0.000 0.455 83 S N 0.350 116.061 115.700 0.018 0.000 2.383 83 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 83 S C 2.189 176.804 174.600 0.025 0.000 1.026 83 S CA 1.234 59.447 58.200 0.021 0.000 0.981 83 S CB -0.397 62.808 63.200 0.009 0.000 0.818 83 S HN 0.646 nan 8.310 nan 0.000 0.472 84 A N 1.193 124.022 122.820 0.016 0.000 1.969 84 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 84 A C 2.064 179.669 177.584 0.035 0.000 1.169 84 A CA 0.917 52.966 52.037 0.020 0.000 0.635 84 A CB -0.539 18.462 19.000 0.003 0.000 0.810 84 A HN 0.438 nan 8.150 nan 0.000 0.445 85 L N -0.857 120.373 121.223 0.011 0.000 2.044 85 L HA -0.127 4.212 4.340 -0.000 0.000 0.205 85 L C 2.511 179.503 176.870 0.204 0.000 1.075 85 L CA 1.465 56.304 54.840 -0.002 0.000 0.747 85 L CB -0.339 41.630 42.059 -0.149 0.000 0.903 85 L HN 0.285 nan 8.230 nan 0.000 0.435 86 K N 0.308 120.788 120.400 0.134 0.000 2.097 86 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 86 K C 1.935 178.599 176.600 0.106 0.000 1.049 86 K CA 1.718 58.082 56.287 0.129 0.000 0.933 86 K CB -0.167 32.383 32.500 0.083 0.000 0.717 86 K HN 0.485 nan 8.250 nan 0.000 0.442 87 E N 1.088 121.339 120.200 0.085 0.000 2.153 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 87 E C 1.144 177.792 176.600 0.079 0.000 0.988 87 E CA 1.180 57.617 56.400 0.062 0.000 0.811 87 E CB -0.006 29.721 29.700 0.045 0.000 0.746 87 E HN -0.049 nan 8.360 nan 0.000 0.466 88 K N 1.090 121.574 120.400 0.141 0.000 2.469 88 K HA 0.122 4.441 4.320 -0.000 0.000 0.201 88 K C -0.412 176.230 176.600 0.069 0.000 1.028 88 K CA 0.123 56.496 56.287 0.143 0.000 1.170 88 K CB -0.506 32.154 32.500 0.266 0.000 0.874 88 K HN 0.301 nan 8.250 nan 0.000 0.507 89 N N 0.167 118.907 118.700 0.066 0.000 2.758 89 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 89 N C -1.355 174.125 175.510 -0.050 0.000 1.076 89 N CA 0.080 53.129 53.050 -0.002 0.000 0.696 89 N CB -0.669 37.783 38.487 -0.060 0.000 0.979 89 N HN 0.180 nan 8.380 nan 0.000 0.550 90 Y N 0.326 120.636 120.300 0.017 0.000 2.420 90 Y HA 0.422 4.972 4.550 -0.000 0.000 0.334 90 Y C 0.596 176.514 175.900 0.031 0.000 1.094 90 Y CA -0.417 57.695 58.100 0.019 0.000 1.126 90 Y CB 1.021 39.493 38.460 0.020 0.000 1.217 90 Y HN -0.127 nan 8.280 nan 0.000 0.462 91 K N 2.321 122.845 120.400 0.207 0.000 2.201 91 K HA 0.478 4.798 4.320 -0.000 0.000 0.278 91 K C -1.169 175.536 176.600 0.175 0.000 1.027 91 K CA -0.442 55.936 56.287 0.151 0.000 0.909 91 K CB 1.466 34.035 32.500 0.116 0.000 1.062 91 K HN 0.394 nan 8.250 nan 0.000 0.465 92 V N 3.317 123.323 119.914 0.153 0.000 2.448 92 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 92 V C -0.074 176.109 176.094 0.148 0.000 1.025 92 V CA -0.917 61.479 62.300 0.161 0.000 0.859 92 V CB 1.824 33.756 31.823 0.181 0.000 0.988 92 V HN 0.407 nan 8.190 nan 0.000 0.431 93 V N 2.934 122.929 119.914 0.135 0.000 3.078 93 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 93 V C -0.737 175.419 176.094 0.103 0.000 1.138 93 V CA -0.655 61.718 62.300 0.122 0.000 1.007 93 V CB 2.408 34.311 31.823 0.133 0.000 1.045 93 V HN 0.992 nan 8.190 nan 0.000 0.432 94 C N 3.459 122.857 119.300 0.163 0.000 2.396 94 C HA 0.809 5.269 4.460 -0.000 0.000 0.321 94 C C -1.270 173.972 174.990 0.420 0.000 1.233 94 C CA -0.469 58.674 59.018 0.209 0.000 1.440 94 C CB 0.097 27.968 27.740 0.217 0.000 2.110 94 C HN 0.611 nan 8.230 nan 0.000 0.473 95 F N 3.511 123.584 119.950 0.205 0.000 2.480 95 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 95 F C 0.492 176.380 175.800 0.145 0.000 1.091 95 F CA -0.751 57.353 58.000 0.174 0.000 0.972 95 F CB 1.904 40.983 39.000 0.132 0.000 1.150 95 F HN 0.618 nan 8.300 nan 0.000 0.467 96 S N 0.290 116.167 115.700 0.294 0.000 2.592 96 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 96 S C 0.463 175.113 174.600 0.083 0.000 1.169 96 S CA -0.117 58.186 58.200 0.171 0.000 0.958 96 S CB 1.287 64.545 63.200 0.097 0.000 1.095 96 S HN 0.877 nan 8.310 nan 0.000 0.471 97 G N 2.852 111.690 108.800 0.064 0.000 2.776 97 G HA2 0.312 4.272 3.960 -0.000 0.000 0.209 97 G HA3 0.312 4.272 3.960 -0.000 0.000 0.209 97 G C 0.755 175.617 174.900 -0.064 0.000 1.145 97 G CA 0.383 45.549 45.100 0.110 0.000 0.791 97 G HN 0.927 nan 8.290 nan 0.000 0.530 98 G N -0.124 108.535 108.800 -0.236 0.000 2.624 98 G HA2 0.478 4.438 3.960 -0.000 0.000 0.217 98 G HA3 0.478 4.438 3.960 -0.000 0.000 0.217 98 G C -0.728 173.641 174.900 -0.886 0.000 1.506 98 G CA -0.754 43.867 45.100 -0.797 0.000 1.072 98 G HN 0.064 nan 8.290 nan 0.000 0.568 99 F N -0.458 119.509 119.950 0.029 0.000 2.520 99 F HA 0.326 4.853 4.527 -0.000 0.000 0.322 99 F C 0.682 176.452 175.800 -0.049 0.000 1.103 99 F CA -1.445 56.556 58.000 0.002 0.000 0.926 99 F CB 1.905 40.912 39.000 0.012 0.000 1.154 99 F HN 0.507 nan 8.300 nan 0.000 0.453 100 D N 0.610 121.089 120.400 0.131 0.000 2.309 100 D HA -0.181 4.459 4.640 -0.000 0.000 0.212 100 D C 1.789 178.117 176.300 0.047 0.000 0.968 100 D CA 0.799 54.826 54.000 0.045 0.000 0.882 100 D CB -0.161 40.674 40.800 0.057 0.000 0.918 100 D HN 0.433 nan 8.370 nan 0.000 0.503 101 L N 0.014 121.294 121.223 0.096 0.000 2.127 101 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 101 L C 2.160 179.069 176.870 0.066 0.000 1.089 101 L CA 1.787 56.664 54.840 0.062 0.000 0.757 101 L CB -0.554 41.542 42.059 0.061 0.000 0.899 101 L HN 0.176 nan 8.230 nan 0.000 0.434 102 A N -2.013 120.867 122.820 0.099 0.000 1.920 102 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 102 A C 2.268 179.899 177.584 0.078 0.000 1.229 102 A CA 1.022 53.152 52.037 0.155 0.000 0.671 102 A CB -0.940 18.208 19.000 0.247 0.000 0.886 102 A HN 0.484 nan 8.150 nan 0.000 0.461 103 T N -1.483 112.945 114.554 -0.209 0.000 2.867 103 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 103 T C 1.570 176.227 174.700 -0.071 0.000 1.057 103 T CA 1.533 63.454 62.100 -0.297 0.000 1.136 103 T CB -0.529 68.102 68.868 -0.394 0.000 0.874 103 T HN 0.301 nan 8.240 nan 0.000 0.466 104 N N 1.091 119.768 118.700 -0.038 0.000 2.142 104 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 104 N C 1.717 177.209 175.510 -0.030 0.000 1.023 104 N CA 1.571 54.601 53.050 -0.033 0.000 0.852 104 N CB -0.726 37.749 38.487 -0.019 0.000 0.998 104 N HN 0.684 nan 8.380 nan 0.000 0.424 105 H N -0.239 118.752 119.070 -0.131 0.000 2.321 105 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 105 H C 1.377 176.507 175.328 -0.330 0.000 1.087 105 H CA 1.823 57.719 56.048 -0.254 0.000 1.319 105 H CB -0.295 29.254 29.762 -0.355 0.000 1.379 105 H HN 0.228 nan 8.280 nan 0.000 0.501 106 Y N 0.119 120.377 120.300 -0.070 0.000 2.395 106 Y HA 0.008 4.558 4.550 -0.000 0.000 0.293 106 Y C 2.858 178.690 175.900 -0.113 0.000 1.123 106 Y CA 1.020 59.064 58.100 -0.092 0.000 1.227 106 Y CB -0.208 38.356 38.460 0.174 0.000 1.012 106 Y HN 0.170 nan 8.280 nan 0.000 0.552 107 R N 0.696 121.204 120.500 0.013 0.000 2.073 107 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 107 R C 1.199 177.434 176.300 -0.108 0.000 1.134 107 R CA 2.184 58.268 56.100 -0.028 0.000 0.952 107 R CB -0.232 30.039 30.300 -0.049 0.000 0.850 107 R HN 0.253 nan 8.270 nan 0.000 0.433 108 D N 0.713 121.010 120.400 -0.172 0.000 2.103 108 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 108 D C 1.936 177.985 176.300 -0.418 0.000 0.978 108 D CA 0.753 54.611 54.000 -0.237 0.000 0.829 108 D CB -0.335 40.349 40.800 -0.195 0.000 0.981 108 D HN 0.164 nan 8.370 nan 0.000 0.464 109 L N 0.348 121.314 121.223 -0.428 0.000 2.012 109 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 109 L C 1.822 178.446 176.870 -0.410 0.000 1.073 109 L CA 1.336 55.916 54.840 -0.433 0.000 0.748 109 L CB -0.168 41.628 42.059 -0.438 0.000 0.891 109 L HN 0.000 nan 8.230 nan 0.000 0.431 110 L N -1.036 120.037 121.223 -0.250 0.000 2.509 110 L HA 0.055 4.395 4.340 -0.000 0.000 0.222 110 L C 0.468 177.307 176.870 -0.052 0.000 1.123 110 L CA 0.716 55.486 54.840 -0.116 0.000 0.856 110 L CB -1.373 40.663 42.059 -0.037 0.000 0.985 110 L HN 0.477 nan 8.230 nan 0.000 0.456 111 H N -2.740 116.315 119.070 -0.024 0.000 2.886 111 H HA -0.154 4.402 4.556 -0.000 0.000 0.294 111 H C 0.011 175.340 175.328 0.000 0.000 1.246 111 H CA -0.291 55.748 56.048 -0.015 0.000 1.142 111 H CB -1.773 27.983 29.762 -0.010 0.000 1.358 111 H HN -0.021 nan 8.280 nan 0.000 0.406 112 L N 1.141 122.395 121.223 0.052 0.000 2.452 112 L HA 0.049 4.389 4.340 -0.000 0.000 0.267 112 L C 1.676 178.579 176.870 0.056 0.000 1.188 112 L CA 0.288 55.164 54.840 0.060 0.000 0.821 112 L CB 0.535 42.621 42.059 0.046 0.000 1.102 112 L HN 0.301 nan 8.230 nan 0.000 0.470 113 D N 1.243 121.686 120.400 0.072 0.000 2.269 113 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 113 D C 0.314 176.632 176.300 0.030 0.000 0.963 113 D CA 0.960 54.997 54.000 0.062 0.000 0.864 113 D CB 0.580 41.432 40.800 0.086 0.000 0.936 113 D HN 0.541 nan 8.370 nan 0.000 0.505 114 A N -0.363 122.467 122.820 0.017 0.000 2.583 114 A HA 0.647 4.967 4.320 -0.000 0.000 0.292 114 A C -1.795 175.723 177.584 -0.109 0.000 1.045 114 A CA -0.242 51.734 52.037 -0.101 0.000 0.672 114 A CB 1.398 20.349 19.000 -0.083 0.000 1.283 114 A HN 0.043 nan 8.150 nan 0.000 0.419 115 A N 0.554 123.183 122.820 -0.318 0.000 2.408 115 A HA 0.791 5.111 4.320 -0.000 0.000 0.295 115 A C -1.614 175.742 177.584 -0.380 0.000 1.040 115 A CA -0.307 51.631 52.037 -0.166 0.000 0.707 115 A CB 0.559 19.501 19.000 -0.096 0.000 1.235 115 A HN 1.066 nan 8.150 nan 0.000 0.418 116 F N 2.149 122.157 119.950 0.096 0.000 2.449 116 F HA 0.679 5.206 4.527 -0.000 0.000 0.342 116 F C 0.835 176.665 175.800 0.051 0.000 1.127 116 F CA 0.249 58.223 58.000 -0.044 0.000 0.975 116 F CB 2.395 41.251 39.000 -0.240 0.000 1.146 116 F HN 0.769 nan 8.300 nan 0.000 0.444 117 S N 1.810 117.685 115.700 0.291 0.000 2.800 117 S HA 0.566 5.036 4.470 -0.000 0.000 0.293 117 S C -1.287 173.455 174.600 0.237 0.000 1.209 117 S CA -1.241 57.081 58.200 0.204 0.000 0.884 117 S CB 1.495 64.722 63.200 0.045 0.000 1.244 117 S HN 0.357 nan 8.310 nan 0.000 0.540 118 N N 0.553 119.345 118.700 0.152 0.000 2.458 118 N HA 0.565 5.305 4.740 -0.000 0.000 0.271 118 N C -1.033 174.614 175.510 0.228 0.000 1.210 118 N CA -0.151 53.004 53.050 0.176 0.000 0.978 118 N CB 1.091 39.699 38.487 0.201 0.000 1.206 118 N HN 0.678 nan 8.380 nan 0.000 0.536 119 T N 1.027 115.676 114.554 0.159 0.000 2.792 119 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 119 T C 0.249 174.974 174.700 0.042 0.000 0.990 119 T CA -0.547 61.615 62.100 0.103 0.000 0.960 119 T CB 0.663 69.548 68.868 0.030 0.000 0.939 119 T HN 0.148 nan 8.240 nan 0.000 0.439 120 L N 4.284 125.482 121.223 -0.041 0.000 2.315 120 L HA 0.414 4.754 4.340 -0.000 0.000 0.283 120 L C 0.219 177.011 176.870 -0.129 0.000 1.089 120 L CA -0.530 54.190 54.840 -0.200 0.000 0.833 120 L CB 0.358 42.192 42.059 -0.376 0.000 1.170 120 L HN 0.528 nan 8.230 nan 0.000 0.442 121 I N 4.039 124.541 120.570 -0.113 0.000 2.496 121 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 121 I C -0.064 175.993 176.117 -0.099 0.000 1.080 121 I CA -0.140 61.109 61.300 -0.086 0.000 1.404 121 I CB 1.128 39.087 38.000 -0.067 0.000 1.403 121 I HN 0.235 nan 8.210 nan 0.000 0.539 122 V N 6.122 125.987 119.914 -0.082 0.000 2.370 122 V HA 0.221 4.341 4.120 -0.000 0.000 0.283 122 V C -0.049 176.007 176.094 -0.065 0.000 1.023 122 V CA -0.547 61.702 62.300 -0.084 0.000 0.857 122 V CB 1.480 33.256 31.823 -0.079 0.000 0.985 122 V HN 0.624 nan 8.190 nan 0.000 0.443 123 E N 4.883 125.042 120.200 -0.067 0.000 2.103 123 E HA 0.311 4.661 4.350 -0.000 0.000 0.254 123 E C -0.150 176.422 176.600 -0.045 0.000 0.940 123 E CA -0.198 56.172 56.400 -0.049 0.000 0.771 123 E CB -0.108 29.565 29.700 -0.045 0.000 1.153 123 E HN 0.603 nan 8.360 nan 0.000 0.428 124 N N 4.731 123.407 118.700 -0.039 0.000 2.607 124 N HA -0.258 4.482 4.740 -0.000 0.000 0.285 124 N C -0.542 174.945 175.510 -0.039 0.000 1.151 124 N CA 1.341 54.371 53.050 -0.034 0.000 0.749 124 N CB -0.486 37.986 38.487 -0.024 0.000 0.923 124 N HN 0.831 nan 8.380 nan 0.000 0.552 125 D N -2.613 117.759 120.400 -0.047 0.000 2.946 125 D HA -0.209 4.431 4.640 -0.000 0.000 0.202 125 D C -0.143 176.112 176.300 -0.076 0.000 1.068 125 D CA 1.945 55.913 54.000 -0.053 0.000 1.011 125 D CB -0.683 40.094 40.800 -0.038 0.000 1.105 125 D HN 0.858 nan 8.370 nan 0.000 0.425 126 A N -0.880 121.888 122.820 -0.087 0.000 2.479 126 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 126 A C -0.962 176.531 177.584 -0.151 0.000 1.121 126 A CA -0.623 51.337 52.037 -0.129 0.000 0.743 126 A CB 1.201 20.137 19.000 -0.106 0.000 1.323 126 A HN 0.091 nan 8.150 nan 0.000 0.415 127 L N 1.635 122.724 121.223 -0.224 0.000 2.416 127 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 127 L C 1.576 178.342 176.870 -0.173 0.000 1.161 127 L CA 0.210 54.913 54.840 -0.229 0.000 0.845 127 L CB 0.063 41.923 42.059 -0.332 0.000 1.119 127 L HN 0.868 nan 8.230 nan 0.000 0.464 128 N N 2.027 120.644 118.700 -0.138 0.000 2.207 128 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 128 N C 1.173 176.630 175.510 -0.089 0.000 1.020 128 N CA 1.174 54.166 53.050 -0.096 0.000 0.858 128 N CB 0.468 38.905 38.487 -0.082 0.000 0.991 128 N HN 0.843 nan 8.380 nan 0.000 0.427 129 G N -0.641 108.088 108.800 -0.117 0.000 2.184 129 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.206 129 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.206 129 G C -0.475 174.369 174.900 -0.093 0.000 0.995 129 G CA -0.106 44.936 45.100 -0.097 0.000 0.651 129 G HN 0.190 nan 8.290 nan 0.000 0.511 130 L N 0.048 121.213 121.223 -0.097 0.000 2.332 130 L HA 0.983 5.323 4.340 -0.000 0.000 0.269 130 L C 0.282 177.099 176.870 -0.088 0.000 1.016 130 L CA -1.244 53.548 54.840 -0.081 0.000 0.809 130 L CB 1.794 43.816 42.059 -0.062 0.000 1.280 130 L HN 0.499 nan 8.230 nan 0.000 0.447 131 V N -0.151 119.728 119.914 -0.057 0.000 3.000 131 V HA 0.763 4.883 4.120 -0.000 0.000 0.300 131 V C -1.076 175.018 176.094 -0.000 0.000 1.251 131 V CA 0.036 62.321 62.300 -0.024 0.000 0.972 131 V CB 2.380 34.215 31.823 0.019 0.000 1.065 131 V HN 0.917 nan 8.190 nan 0.000 0.431 132 T N 3.105 117.666 114.554 0.012 0.000 2.787 132 T HA 0.970 5.320 4.350 -0.000 0.000 0.297 132 T C -0.263 174.434 174.700 -0.006 0.000 1.221 132 T CA 0.581 62.682 62.100 0.002 0.000 1.006 132 T CB 1.470 70.331 68.868 -0.011 0.000 1.328 132 T HN 2.455 nan 8.240 nan 0.000 0.509 133 G N 0.908 109.681 108.800 -0.046 0.000 2.320 133 G HA2 0.214 4.174 3.960 -0.000 0.000 0.274 133 G HA3 0.214 4.174 3.960 -0.000 0.000 0.274 133 G C -1.110 173.720 174.900 -0.116 0.000 1.324 133 G CA -0.740 44.282 45.100 -0.129 0.000 0.957 133 G HN 0.950 nan 8.290 nan 0.000 0.481 138 S N -0.729 115.076 115.700 0.175 0.000 2.607 138 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 138 S C 0.314 174.518 174.600 -0.660 0.000 0.969 138 S CA 0.802 58.743 58.200 -0.432 0.000 0.927 138 S CB -0.535 62.431 63.200 -0.389 0.000 0.772 138 S HN 0.629 nan 8.310 nan 0.000 0.533 139 H N -0.179 118.929 119.070 0.063 0.000 2.916 139 H HA 0.417 4.973 4.556 -0.000 0.000 0.262 139 H C 1.348 176.699 175.328 0.038 0.000 1.178 139 H CA 0.032 56.100 56.048 0.033 0.000 1.090 139 H CB 0.165 29.944 29.762 0.030 0.000 1.657 139 H HN 0.337 nan 8.280 nan 0.000 0.601 140 S N 0.902 116.655 115.700 0.088 0.000 2.368 140 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 140 S C 2.068 176.645 174.600 -0.038 0.000 1.030 140 S CA 1.159 59.391 58.200 0.054 0.000 0.999 140 S CB 0.233 63.481 63.200 0.080 0.000 0.844 140 S HN 0.416 nan 8.310 nan 0.000 0.459 141 K N 0.572 120.969 120.400 -0.005 0.000 2.026 141 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 141 K C 2.389 179.088 176.600 0.165 0.000 1.048 141 K CA 1.218 57.554 56.287 0.081 0.000 0.929 141 K CB -0.555 32.072 32.500 0.213 0.000 0.713 141 K HN 0.417 nan 8.250 nan 0.000 0.439 142 G N 1.352 110.258 108.800 0.177 0.000 2.422 142 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 142 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 142 G C 0.449 175.420 174.900 0.118 0.000 1.146 142 G CA 0.463 45.711 45.100 0.247 0.000 0.769 142 G HN 0.302 nan 8.290 nan 0.000 0.547 146 L N 0.561 121.747 121.223 -0.061 0.000 2.042 146 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 146 L C 2.463 179.280 176.870 -0.088 0.000 1.076 146 L CA 2.326 57.076 54.840 -0.150 0.000 0.749 146 L CB -1.008 40.896 42.059 -0.259 0.000 0.893 146 L HN 0.242 nan 8.230 nan 0.000 0.432 147 V N -1.099 118.759 119.914 -0.093 0.000 2.295 147 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 147 V C 2.449 178.507 176.094 -0.060 0.000 1.049 147 V CA 1.330 63.573 62.300 -0.094 0.000 1.024 147 V CB -0.432 31.300 31.823 -0.152 0.000 0.648 147 V HN 0.280 nan 8.190 nan 0.000 0.447 148 L N -0.391 120.813 121.223 -0.033 0.000 2.131 148 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 148 L C 2.517 179.409 176.870 0.037 0.000 1.092 148 L CA 1.819 56.677 54.840 0.030 0.000 0.759 148 L CB -0.765 41.379 42.059 0.140 0.000 0.903 148 L HN 0.395 nan 8.230 nan 0.000 0.435 149 Q N -1.529 118.286 119.800 0.024 0.000 2.123 149 Q HA -0.207 4.133 4.340 -0.000 0.000 0.199 149 Q C 2.306 178.306 176.000 -0.000 0.000 0.966 149 Q CA 1.086 56.898 55.803 0.015 0.000 0.845 149 Q CB -0.097 28.646 28.738 0.008 0.000 0.907 149 Q HN 0.263 nan 8.270 nan 0.000 0.439 150 R N 0.953 121.443 120.500 -0.015 0.000 2.075 150 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 150 R C 1.997 178.293 176.300 -0.007 0.000 1.126 150 R CA 0.994 57.084 56.100 -0.018 0.000 0.963 150 R CB -0.440 29.842 30.300 -0.030 0.000 0.858 150 R HN 0.245 nan 8.270 nan 0.000 0.435 151 L N -0.522 120.700 121.223 -0.002 0.000 2.109 151 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 151 L C 1.105 177.988 176.870 0.020 0.000 1.086 151 L CA 1.553 56.399 54.840 0.010 0.000 0.760 151 L CB -0.120 41.948 42.059 0.014 0.000 0.910 151 L HN 0.188 nan 8.230 nan 0.000 0.437 152 L N 0.022 121.260 121.223 0.025 0.000 2.567 152 L HA 0.205 4.545 4.340 -0.000 0.000 0.225 152 L C 0.727 177.605 176.870 0.013 0.000 1.119 152 L CA 0.274 55.130 54.840 0.027 0.000 0.871 152 L CB -1.709 40.374 42.059 0.040 0.000 1.036 152 L HN 0.529 nan 8.230 nan 0.000 0.459 153 N N 0.906 119.611 118.700 0.007 0.000 2.708 153 N HA -0.254 4.486 4.740 -0.000 0.000 0.255 153 N C -0.791 174.716 175.510 -0.005 0.000 1.046 153 N CA 0.396 53.446 53.050 -0.001 0.000 0.715 153 N CB -1.183 37.302 38.487 -0.003 0.000 0.895 153 N HN 0.350 nan 8.380 nan 0.000 0.545 154 I N 0.604 121.174 120.570 -0.001 0.000 2.466 154 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 154 I C 0.792 176.909 176.117 -0.000 0.000 1.026 154 I CA -0.825 60.472 61.300 -0.005 0.000 1.078 154 I CB 1.853 39.854 38.000 0.002 0.000 1.249 154 I HN 0.375 nan 8.210 nan 0.000 0.429 155 S N 4.891 120.586 115.700 -0.008 0.000 2.661 155 S HA 0.250 4.720 4.470 -0.000 0.000 0.265 155 S C 1.036 175.644 174.600 0.014 0.000 1.225 155 S CA -0.478 57.720 58.200 -0.002 0.000 0.986 155 S CB 1.370 64.559 63.200 -0.018 0.000 1.008 155 S HN 0.761 nan 8.310 nan 0.000 0.565 156 K N -0.007 120.408 120.400 0.026 0.000 2.097 156 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 156 K C 1.960 178.586 176.600 0.043 0.000 1.050 156 K CA 1.651 57.972 56.287 0.056 0.000 0.938 156 K CB -0.946 31.598 32.500 0.074 0.000 0.718 156 K HN 0.738 nan 8.250 nan 0.000 0.442 157 T N 1.666 116.203 114.554 -0.029 0.000 2.665 157 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 157 T C 1.091 175.773 174.700 -0.030 0.000 1.035 157 T CA 1.589 63.610 62.100 -0.132 0.000 1.151 157 T CB -0.210 68.560 68.868 -0.163 0.000 0.862 157 T HN 0.307 nan 8.240 nan 0.000 0.438 158 N N 1.386 120.082 118.700 -0.007 0.000 2.327 158 N HA 0.106 4.846 4.740 -0.000 0.000 0.231 158 N C -0.463 175.077 175.510 0.050 0.000 1.130 158 N CA 0.177 53.231 53.050 0.006 0.000 0.845 158 N CB 0.491 38.947 38.487 -0.053 0.000 1.073 158 N HN 0.322 nan 8.380 nan 0.000 0.496 159 T N 1.064 115.667 114.554 0.082 0.000 2.823 159 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 159 T C -0.206 174.528 174.700 0.057 0.000 0.998 159 T CA -0.490 61.655 62.100 0.076 0.000 0.994 159 T CB 2.104 71.008 68.868 0.061 0.000 0.960 159 T HN 0.055 nan 8.240 nan 0.000 0.448 160 L N 4.003 125.235 121.223 0.013 0.000 2.362 160 L HA 0.883 5.223 4.340 -0.000 0.000 0.275 160 L C -1.018 175.720 176.870 -0.220 0.000 0.998 160 L CA -0.813 53.963 54.840 -0.107 0.000 0.820 160 L CB 1.433 43.420 42.059 -0.121 0.000 1.270 160 L HN 0.489 nan 8.230 nan 0.000 0.415 161 V N 5.820 125.582 119.914 -0.253 0.000 2.769 161 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 161 V C -1.263 174.683 176.094 -0.247 0.000 1.061 161 V CA -0.286 61.869 62.300 -0.242 0.000 0.931 161 V CB 2.293 34.074 31.823 -0.070 0.000 1.010 161 V HN 0.555 nan 8.190 nan 0.000 0.433 162 V N 5.919 125.685 119.914 -0.245 0.000 2.569 162 V HA 0.974 5.094 4.120 -0.000 0.000 0.301 162 V C 0.407 176.558 176.094 0.095 0.000 1.044 162 V CA 0.472 62.708 62.300 -0.107 0.000 0.874 162 V CB 1.135 32.761 31.823 -0.328 0.000 1.002 162 V HN 1.280 nan 8.190 nan 0.000 0.424 163 G N 2.655 111.588 108.800 0.221 0.000 2.682 163 G HA2 0.627 4.587 3.960 -0.000 0.000 0.303 163 G HA3 0.627 4.587 3.960 -0.000 0.000 0.303 163 G C -0.538 174.455 174.900 0.155 0.000 1.341 163 G CA 0.331 45.536 45.100 0.175 0.000 0.784 163 G HN 0.573 nan 8.290 nan 0.000 0.497 164 D N -1.777 118.667 120.400 0.073 0.000 2.267 164 D HA 0.203 4.843 4.640 -0.000 0.000 0.297 164 D C 0.996 177.278 176.300 -0.030 0.000 1.087 164 D CA 0.740 54.763 54.000 0.039 0.000 0.864 164 D CB 0.610 41.453 40.800 0.070 0.000 1.557 164 D HN 0.783 nan 8.370 nan 0.000 0.523 165 G N 0.210 108.978 108.800 -0.054 0.000 2.601 165 G HA2 0.515 4.475 3.960 -0.000 0.000 0.317 165 G HA3 0.515 4.475 3.960 -0.000 0.000 0.317 165 G C 0.890 175.697 174.900 -0.156 0.000 1.246 165 G CA -0.060 44.990 45.100 -0.083 0.000 1.012 165 G HN 0.138 nan 8.290 nan 0.000 0.494 166 A N 0.018 122.757 122.820 -0.135 0.000 1.883 166 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 166 A C 2.212 179.682 177.584 -0.189 0.000 1.186 166 A CA 1.950 53.891 52.037 -0.160 0.000 0.624 166 A CB -0.711 18.227 19.000 -0.103 0.000 0.822 166 A HN 0.636 nan 8.150 nan 0.000 0.444 167 N N 0.804 119.387 118.700 -0.195 0.000 2.060 167 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 167 N C 0.890 176.302 175.510 -0.165 0.000 1.028 167 N CA 1.748 54.658 53.050 -0.234 0.000 0.861 167 N CB -0.696 37.600 38.487 -0.318 0.000 1.029 167 N HN 0.478 nan 8.380 nan 0.000 0.428 168 D N 1.190 121.493 120.400 -0.162 0.000 2.357 168 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 168 D C 1.955 178.098 176.300 -0.261 0.000 0.973 168 D CA 0.269 54.181 54.000 -0.146 0.000 0.912 168 D CB -0.201 40.504 40.800 -0.158 0.000 0.900 168 D HN 0.350 nan 8.370 nan 0.000 0.501 169 L N 0.912 121.944 121.223 -0.318 0.000 2.201 169 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 169 L C 1.675 178.500 176.870 -0.076 0.000 1.105 169 L CA 0.302 54.950 54.840 -0.319 0.000 0.775 169 L CB -0.308 41.567 42.059 -0.307 0.000 0.913 169 L HN 0.032 nan 8.230 nan 0.000 0.440 173 K N 0.239 120.675 120.400 0.060 0.000 2.218 173 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 173 K C 0.210 176.556 176.600 -0.424 0.000 1.046 173 K CA 2.164 58.313 56.287 -0.231 0.000 0.933 173 K CB -0.215 32.041 32.500 -0.407 0.000 0.728 173 K HN 0.480 nan 8.250 nan 0.000 0.454 174 H N -1.574 117.553 119.070 0.094 0.000 2.475 174 H HA 0.394 4.950 4.556 -0.000 0.000 0.276 174 H C -0.914 174.446 175.328 0.055 0.000 1.126 174 H CA -0.252 55.837 56.048 0.067 0.000 1.023 174 H CB 1.237 31.039 29.762 0.066 0.000 1.669 174 H HN 0.133 nan 8.280 nan 0.000 0.573 175 A N -0.270 122.603 122.820 0.088 0.000 2.386 175 A HA 0.304 4.624 4.320 -0.000 0.000 0.311 175 A C 0.152 177.759 177.584 0.037 0.000 1.068 175 A CA -0.651 51.413 52.037 0.045 0.000 0.743 175 A CB 1.005 19.985 19.000 -0.034 0.000 1.258 175 A HN 0.454 nan 8.150 nan 0.000 0.429 176 H N 2.303 121.345 119.070 -0.046 0.000 2.333 176 H HA 0.207 4.762 4.556 -0.000 0.000 0.302 176 H C 0.061 175.334 175.328 -0.092 0.000 1.075 176 H CA 1.651 57.669 56.048 -0.051 0.000 1.348 176 H CB 0.055 29.800 29.762 -0.029 0.000 1.393 176 H HN 0.500 nan 8.280 nan 0.000 0.509 177 I N 1.763 122.188 120.570 -0.242 0.000 2.362 177 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 177 I C -0.606 175.296 176.117 -0.359 0.000 0.994 177 I CA -0.591 60.502 61.300 -0.345 0.000 1.158 177 I CB 1.665 39.504 38.000 -0.269 0.000 1.315 177 I HN 0.087 nan 8.210 nan 0.000 0.451 178 K N 7.184 127.296 120.400 -0.479 0.000 2.483 178 K HA 0.532 4.852 4.320 -0.000 0.000 0.256 178 K C -1.135 175.121 176.600 -0.574 0.000 0.961 178 K CA -0.637 55.133 56.287 -0.863 0.000 0.873 178 K CB 1.956 33.472 32.500 -1.639 0.000 1.107 178 K HN 0.358 nan 8.250 nan 0.000 0.432 179 I N 2.567 122.952 120.570 -0.309 0.000 2.315 179 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 179 I C 0.334 176.587 176.117 0.227 0.000 1.006 179 I CA -0.820 60.473 61.300 -0.011 0.000 1.265 179 I CB 1.021 39.024 38.000 0.004 0.000 1.387 179 I HN 0.632 nan 8.210 nan 0.000 0.475 180 A N 7.323 130.297 122.820 0.257 0.000 2.478 180 A HA 0.374 4.694 4.320 -0.000 0.000 0.327 180 A C -0.611 177.072 177.584 0.165 0.000 1.431 180 A CA -0.391 51.806 52.037 0.267 0.000 1.014 180 A CB -0.300 18.819 19.000 0.197 0.000 1.143 180 A HN 0.489 nan 8.150 nan 0.000 0.532 181 F N 3.982 123.941 119.950 0.015 0.000 2.413 181 F HA 0.210 4.736 4.527 -0.000 0.000 0.359 181 F C 0.763 176.502 175.800 -0.102 0.000 1.122 181 F CA -0.631 57.328 58.000 -0.069 0.000 1.160 181 F CB 0.079 39.013 39.000 -0.111 0.000 1.146 181 F HN 0.721 nan 8.300 nan 0.000 0.514 182 N N 3.879 122.213 118.700 -0.610 0.000 2.698 182 N HA -0.250 4.490 4.740 -0.000 0.000 0.258 182 N C -0.123 175.260 175.510 -0.211 0.000 0.978 182 N CA 0.728 53.498 53.050 -0.466 0.000 0.777 182 N CB -0.657 37.429 38.487 -0.669 0.000 0.907 182 N HN 0.618 nan 8.380 nan 0.000 0.543 183 A N 0.299 123.048 122.820 -0.119 0.000 2.249 183 A HA 0.506 4.826 4.320 -0.000 0.000 0.281 183 A C 0.697 178.253 177.584 -0.046 0.000 1.127 183 A CA -0.079 51.928 52.037 -0.049 0.000 0.833 183 A CB 0.662 19.658 19.000 -0.007 0.000 1.140 183 A HN 0.196 nan 8.150 nan 0.000 0.502 184 K N 0.239 120.617 120.400 -0.036 0.000 2.118 184 K HA 0.306 4.626 4.320 -0.000 0.000 0.264 184 K C 1.053 177.640 176.600 -0.022 0.000 1.000 184 K CA -0.471 55.799 56.287 -0.029 0.000 0.929 184 K CB 0.551 33.033 32.500 -0.029 0.000 1.021 184 K HN 0.581 nan 8.250 nan 0.000 0.463 185 E N 0.604 120.796 120.200 -0.013 0.000 2.136 185 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 185 E C 1.699 178.312 176.600 0.022 0.000 1.019 185 E CA 1.540 57.940 56.400 -0.000 0.000 0.819 185 E CB -0.487 29.213 29.700 0.001 0.000 0.739 185 E HN 0.398 nan 8.360 nan 0.000 0.458 186 V N 1.729 121.652 119.914 0.016 0.000 2.255 186 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 186 V C 2.620 178.755 176.094 0.068 0.000 1.051 186 V CA 1.582 63.909 62.300 0.044 0.000 1.018 186 V CB -0.672 31.139 31.823 -0.021 0.000 0.641 186 V HN 0.207 nan 8.190 nan 0.000 0.445 187 L N -0.419 120.771 121.223 -0.055 0.000 1.994 187 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 187 L C 2.733 179.651 176.870 0.081 0.000 1.071 187 L CA 2.010 56.758 54.840 -0.152 0.000 0.745 187 L CB -0.465 41.437 42.059 -0.262 0.000 0.892 187 L HN 0.334 nan 8.230 nan 0.000 0.431 188 K N -0.549 119.893 120.400 0.070 0.000 2.127 188 K HA -0.300 4.019 4.320 -0.000 0.000 0.208 188 K C 1.973 178.627 176.600 0.090 0.000 1.047 188 K CA 1.747 58.083 56.287 0.081 0.000 0.927 188 K CB -0.137 32.371 32.500 0.013 0.000 0.716 188 K HN 0.151 nan 8.250 nan 0.000 0.450 189 Q N -0.043 119.809 119.800 0.087 0.000 2.364 189 Q HA -0.116 4.224 4.340 -0.000 0.000 0.207 189 Q C 0.520 176.424 176.000 -0.159 0.000 0.970 189 Q CA 1.616 57.396 55.803 -0.039 0.000 0.888 189 Q CB 0.113 28.794 28.738 -0.095 0.000 0.951 189 Q HN 0.488 nan 8.270 nan 0.000 0.469 190 H N -1.652 117.487 119.070 0.116 0.000 2.755 190 H HA 0.542 5.098 4.556 0.000 0.000 0.273 190 H C -0.195 175.307 175.328 0.289 0.000 1.055 190 H CA 0.247 56.405 56.048 0.184 0.000 1.191 190 H CB 0.410 30.289 29.762 0.196 0.000 1.536 190 H HN 0.207 nan 8.280 nan 0.000 0.529 191 A N 0.186 123.249 122.820 0.405 0.000 2.366 191 A HA 0.230 4.550 4.320 -0.000 0.000 0.249 191 A C 1.240 178.839 177.584 0.024 0.000 1.084 191 A CA 0.127 52.310 52.037 0.244 0.000 0.794 191 A CB 0.374 19.542 19.000 0.281 0.000 1.034 191 A HN 0.330 nan 8.150 nan 0.000 0.491 192 T N 0.357 114.857 114.554 -0.090 0.000 2.937 192 T HA 0.094 4.444 4.350 -0.000 0.000 0.260 192 T C 0.524 175.252 174.700 0.045 0.000 1.051 192 T CA 1.489 63.548 62.100 -0.068 0.000 1.141 192 T CB -0.221 68.552 68.868 -0.159 0.000 0.879 192 T HN 0.721 nan 8.240 nan 0.000 0.459 193 H N -1.002 118.027 119.070 -0.068 0.000 3.094 193 H HA 0.342 4.897 4.556 -0.000 0.000 0.346 193 H C -1.779 173.552 175.328 0.005 0.000 1.238 193 H CA -0.843 55.185 56.048 -0.032 0.000 1.209 193 H CB 1.346 31.080 29.762 -0.046 0.000 1.911 193 H HN 0.094 nan 8.280 nan 0.000 0.540 194 C N 4.885 123.830 119.300 -0.591 0.000 2.382 194 C HA 0.489 4.949 4.460 -0.000 0.000 0.327 194 C C 0.180 175.002 174.990 -0.280 0.000 1.250 194 C CA -0.856 57.985 59.018 -0.296 0.000 1.707 194 C CB 0.188 27.797 27.740 -0.219 0.000 2.272 194 C HN 0.425 nan 8.230 nan 0.000 0.506 195 I N 3.244 123.778 120.570 -0.060 0.000 2.321 195 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 195 I C 0.535 176.540 176.117 -0.188 0.000 0.998 195 I CA 0.253 61.548 61.300 -0.010 0.000 1.227 195 I CB 0.624 38.747 38.000 0.205 0.000 1.368 195 I HN 0.790 nan 8.210 nan 0.000 0.466 196 N N 4.454 123.065 118.700 -0.149 0.000 2.282 196 N HA 0.115 4.855 4.740 -0.000 0.000 0.240 196 N C -0.528 174.885 175.510 -0.161 0.000 1.182 196 N CA -0.088 52.854 53.050 -0.180 0.000 0.874 196 N CB 0.893 39.309 38.487 -0.117 0.000 1.126 196 N HN 0.503 nan 8.380 nan 0.000 0.516 197 E N 0.916 121.019 120.200 -0.162 0.000 2.256 197 E HA 0.198 4.548 4.350 -0.000 0.000 0.268 197 E C -2.462 174.080 176.600 -0.097 0.000 0.877 197 E CA -1.997 54.353 56.400 -0.083 0.000 0.757 197 E CB 1.986 31.684 29.700 -0.002 0.000 1.183 197 E HN -0.040 nan 8.360 nan 0.000 0.418 198 P HA -0.004 nan 4.420 nan 0.000 0.251 198 P C -0.518 177.008 177.300 0.376 0.000 1.624 198 P CA 0.509 63.727 63.100 0.197 0.000 0.907 198 P CB -0.022 31.901 31.700 0.372 0.000 1.867 199 D N 0.803 121.414 120.400 0.352 0.000 2.476 199 D HA 0.147 4.787 4.640 -0.000 0.000 0.251 199 D C 1.208 177.657 176.300 0.249 0.000 1.291 199 D CA -0.555 53.605 54.000 0.267 0.000 0.939 199 D CB 1.175 42.070 40.800 0.158 0.000 1.221 199 D HN -0.068 nan 8.370 nan 0.000 0.567 200 L N 2.285 123.525 121.223 0.028 0.000 2.265 200 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 200 L C 2.426 179.266 176.870 -0.051 0.000 1.117 200 L CA 1.142 55.847 54.840 -0.225 0.000 0.782 200 L CB -0.118 41.696 42.059 -0.410 0.000 0.914 200 L HN 0.427 nan 8.230 nan 0.000 0.441 201 A N -0.428 122.394 122.820 0.004 0.000 2.125 201 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 201 A C 1.987 179.589 177.584 0.031 0.000 1.156 201 A CA 1.033 53.078 52.037 0.013 0.000 0.671 201 A CB -0.425 18.588 19.000 0.022 0.000 0.794 201 A HN 0.283 nan 8.150 nan 0.000 0.459 202 L N -0.505 120.759 121.223 0.069 0.000 2.549 202 L HA -0.019 4.321 4.340 -0.000 0.000 0.230 202 L C 1.904 178.811 176.870 0.062 0.000 1.162 202 L CA 1.105 55.993 54.840 0.081 0.000 0.834 202 L CB -0.542 41.597 42.059 0.133 0.000 0.947 202 L HN 0.446 nan 8.230 nan 0.000 0.452 203 I N -0.854 119.741 120.570 0.041 0.000 3.035 203 I HA -0.158 4.012 4.170 -0.000 0.000 0.271 203 I C 2.201 178.301 176.117 -0.028 0.000 1.190 203 I CA 0.205 61.511 61.300 0.009 0.000 1.472 203 I CB -0.220 37.781 38.000 0.003 0.000 1.116 203 I HN 0.264 nan 8.210 nan 0.000 0.443 204 K N 1.610 121.998 120.400 -0.020 0.000 2.211 204 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 204 K C -0.929 175.655 176.600 -0.026 0.000 1.047 204 K CA 1.062 57.333 56.287 -0.027 0.000 0.935 204 K CB -1.794 30.698 32.500 -0.013 0.000 0.728 204 K HN 0.307 nan 8.250 nan 0.000 0.452 205 P HA -0.057 nan 4.420 nan 0.000 0.234 205 P C 1.076 178.344 177.300 -0.053 0.000 1.167 205 P CA 0.837 63.916 63.100 -0.035 0.000 0.763 205 P CB 0.018 31.696 31.700 -0.037 0.000 0.835 206 L N -0.699 120.484 121.223 -0.066 0.000 2.664 206 L HA 0.183 4.523 4.340 -0.000 0.000 0.233 206 L C 2.434 179.277 176.870 -0.045 0.000 1.113 206 L CA 0.018 54.810 54.840 -0.080 0.000 0.896 206 L CB -0.229 41.755 42.059 -0.124 0.000 1.163 206 L HN -0.096 nan 8.230 nan 0.000 0.497 207 I N -1.672 118.882 120.570 -0.027 0.000 2.339 207 I HA 0.150 4.319 4.170 -0.000 0.000 0.245 207 I C 1.235 177.413 176.117 0.100 0.000 1.096 207 I CA 0.901 62.217 61.300 0.027 0.000 1.408 207 I CB -0.857 37.118 38.000 -0.043 0.000 1.092 207 I HN 0.209 nan 8.210 nan 0.000 0.423 208 E N 0.000 120.237 120.200 0.062 0.000 2.725 208 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 208 E CA 0.000 56.434 56.400 0.057 0.000 0.976 208 E CB 0.000 nan 29.700 nan 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440