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 2x2t_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFKGVGTYEI VPYQAPSLNL NAWEGKLEPG AVVRTYTRGD KPSDNAKWQV DATA SEQUENCE ALVAGSGDSA EYLIINVHSG YFLTATKENH IVSTPQISPT DPSARWTIKP DATA SEQUENCE ATTHQYEVFT INNKVSELGQ LTVKDYSTHS GADVLSASAK TADNQKWYFD DATA SEQUENCE AK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 175.113 174.900 0.355 0.000 0.946 2 G CA 0.000 45.354 45.100 0.423 0.000 0.502 3 F N 1.983 121.922 119.950 -0.018 0.000 2.438 3 F HA 0.525 5.048 4.527 -0.006 0.000 0.360 3 F C 0.721 176.384 175.800 -0.229 0.000 1.118 3 F CA -0.530 57.149 58.000 -0.536 0.000 1.164 3 F CB 0.918 38.893 39.000 -1.707 0.000 1.131 3 F HN 0.131 nan 8.300 nan 0.000 0.527 4 K N 5.415 125.449 120.400 -0.610 0.000 3.045 4 K HA 0.403 4.720 4.320 -0.005 0.000 0.211 4 K C 0.593 176.803 176.600 -0.651 0.000 1.141 4 K CA 0.316 56.323 56.287 -0.466 0.000 1.036 4 K CB 0.249 32.662 32.500 -0.144 0.000 0.851 4 K HN 0.951 nan 8.250 nan 0.000 0.462 5 G N 0.741 108.661 108.800 -1.468 0.000 2.508 5 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.220 5 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.220 5 G C -0.177 174.506 174.900 -0.362 0.000 1.287 5 G CA -0.476 44.147 45.100 -0.795 0.000 0.916 5 G HN 0.270 nan 8.290 nan 0.000 0.574 6 V N -0.379 119.523 119.914 -0.019 0.000 2.901 6 V HA 0.611 4.728 4.120 -0.005 0.000 0.307 6 V C 1.161 177.286 176.094 0.050 0.000 1.084 6 V CA 1.382 63.747 62.300 0.108 0.000 1.184 6 V CB 0.674 32.575 31.823 0.129 0.000 0.941 6 V HN 2.844 nan 8.190 nan 0.000 0.493 7 G N 2.800 111.647 108.800 0.078 0.000 2.341 7 G HA2 0.409 4.366 3.960 -0.005 0.000 0.293 7 G HA3 0.409 4.366 3.960 -0.005 0.000 0.293 7 G C -0.762 174.050 174.900 -0.147 0.000 1.298 7 G CA -0.286 44.727 45.100 -0.145 0.000 0.868 7 G HN 1.012 nan 8.290 nan 0.000 0.540 8 T N 0.656 115.037 114.554 -0.289 0.000 2.795 8 T HA 0.704 5.051 4.350 -0.005 0.000 0.282 8 T C -1.216 173.335 174.700 -0.249 0.000 0.980 8 T CA 0.161 62.194 62.100 -0.110 0.000 1.012 8 T CB 0.845 69.677 68.868 -0.060 0.000 0.936 8 T HN 0.416 nan 8.240 nan 0.000 0.457 9 Y N 0.332 120.742 120.300 0.183 0.000 2.553 9 Y HA 0.387 4.933 4.550 -0.006 0.000 0.347 9 Y C 0.393 176.414 175.900 0.202 0.000 1.019 9 Y CA -1.307 56.914 58.100 0.202 0.000 1.032 9 Y CB 1.598 40.235 38.460 0.296 0.000 1.284 9 Y HN 0.541 nan 8.280 nan 0.000 0.466 10 E N 2.365 122.765 120.200 0.333 0.000 2.313 10 E HA 0.408 4.755 4.350 -0.005 0.000 0.276 10 E C -1.041 175.661 176.600 0.170 0.000 1.031 10 E CA -0.283 56.279 56.400 0.270 0.000 0.857 10 E CB 1.164 30.983 29.700 0.197 0.000 1.040 10 E HN 0.393 nan 8.360 nan 0.000 0.408 11 I N 3.401 124.006 120.570 0.058 0.000 2.328 11 I HA 0.203 4.370 4.170 -0.005 0.000 0.287 11 I C -0.788 175.378 176.117 0.081 0.000 1.012 11 I CA -0.718 60.427 61.300 -0.258 0.000 1.195 11 I CB 1.261 38.845 38.000 -0.694 0.000 1.350 11 I HN 0.154 nan 8.210 nan 0.000 0.464 12 V N 8.641 128.692 119.914 0.229 0.000 2.409 12 V HA 0.371 4.487 4.120 -0.005 0.000 0.291 12 V C -2.139 174.165 176.094 0.350 0.000 1.020 12 V CA -1.879 60.611 62.300 0.317 0.000 0.848 12 V CB 1.811 33.789 31.823 0.258 0.000 0.990 12 V HN 0.545 nan 8.190 nan 0.000 0.430 13 P HA 0.009 nan 4.420 nan 0.000 0.271 13 P C 0.157 177.371 177.300 -0.144 0.000 1.220 13 P CA 0.048 62.914 63.100 -0.390 0.000 0.768 13 P CB 0.802 32.238 31.700 -0.439 0.000 0.848 14 Y N 4.417 124.481 120.300 -0.394 0.000 2.151 14 Y HA -0.239 4.308 4.550 -0.005 0.000 0.284 14 Y C 2.077 177.894 175.900 -0.139 0.000 1.166 14 Y CA 1.920 59.869 58.100 -0.252 0.000 1.163 14 Y CB -0.549 37.673 38.460 -0.397 0.000 0.974 14 Y HN 0.376 nan 8.280 nan 0.000 0.511 15 Q N -0.504 119.089 119.800 -0.345 0.000 2.435 15 Q HA 0.195 4.532 4.340 -0.005 0.000 0.207 15 Q C 0.144 175.985 176.000 -0.265 0.000 0.956 15 Q CA 0.673 56.249 55.803 -0.378 0.000 0.917 15 Q CB 0.187 28.800 28.738 -0.208 0.000 0.997 15 Q HN 0.458 nan 8.270 nan 0.000 0.497 16 A N 1.313 124.020 122.820 -0.190 0.000 3.300 16 A HA 0.277 4.593 4.320 -0.005 0.000 0.300 16 A C -2.270 175.268 177.584 -0.077 0.000 1.099 16 A CA -0.954 50.998 52.037 -0.140 0.000 0.846 16 A CB 0.591 19.516 19.000 -0.126 0.000 1.255 16 A HN -0.083 nan 8.150 nan 0.000 0.519 17 P HA -0.063 nan 4.420 nan 0.000 0.242 17 P C 1.100 178.372 177.300 -0.048 0.000 1.197 17 P CA 1.224 64.297 63.100 -0.046 0.000 0.765 17 P CB 0.068 31.695 31.700 -0.121 0.000 0.936 18 S N -1.423 114.246 115.700 -0.052 0.000 2.603 18 S HA 0.110 4.577 4.470 -0.005 0.000 0.220 18 S C 0.746 175.341 174.600 -0.009 0.000 0.967 18 S CA -0.178 57.999 58.200 -0.038 0.000 0.920 18 S CB -0.765 62.401 63.200 -0.056 0.000 0.773 18 S HN 0.043 nan 8.310 nan 0.000 0.529 19 L N 1.965 123.198 121.223 0.017 0.000 2.313 19 L HA 0.647 4.984 4.340 -0.005 0.000 0.268 19 L C -0.346 176.603 176.870 0.132 0.000 1.010 19 L CA -1.083 53.800 54.840 0.071 0.000 0.814 19 L CB 1.285 43.388 42.059 0.073 0.000 1.304 19 L HN 0.269 nan 8.230 nan 0.000 0.441 20 N N 0.249 119.068 118.700 0.198 0.000 2.774 20 N HA 0.431 5.167 4.740 -0.005 0.000 0.264 20 N C -1.319 174.374 175.510 0.304 0.000 1.415 20 N CA -0.869 52.328 53.050 0.245 0.000 0.815 20 N CB 1.031 39.652 38.487 0.223 0.000 1.514 20 N HN 0.410 nan 8.380 nan 0.000 0.523 21 L N 0.936 122.333 121.223 0.291 0.000 2.361 21 L HA 0.417 4.754 4.340 -0.005 0.000 0.278 21 L C -0.417 176.756 176.870 0.506 0.000 1.113 21 L CA 0.255 55.247 54.840 0.254 0.000 0.849 21 L CB -0.462 41.497 42.059 -0.167 0.000 1.155 21 L HN 0.725 nan 8.230 nan 0.000 0.452 22 N N 4.354 123.319 118.700 0.441 0.000 2.399 22 N HA 0.431 5.168 4.740 -0.005 0.000 0.284 22 N C -1.189 174.555 175.510 0.390 0.000 1.025 22 N CA -0.451 52.831 53.050 0.386 0.000 0.885 22 N CB 2.026 40.712 38.487 0.332 0.000 1.339 22 N HN 0.701 nan 8.380 nan 0.000 0.487 23 A N 4.669 127.671 122.820 0.303 0.000 2.410 23 A HA 0.086 4.403 4.320 -0.005 0.000 0.292 23 A C 0.187 177.886 177.584 0.190 0.000 1.232 23 A CA -0.652 51.541 52.037 0.261 0.000 0.893 23 A CB -0.319 18.759 19.000 0.129 0.000 1.131 23 A HN 0.723 nan 8.150 nan 0.000 0.530 24 W N 2.943 124.245 121.300 0.003 0.000 2.322 24 W HA 0.084 4.743 4.660 -0.002 0.000 0.328 24 W C 0.242 176.719 176.519 -0.070 0.000 1.395 24 W CA 1.105 58.408 57.345 -0.071 0.000 1.267 24 W CB 0.091 29.529 29.460 -0.036 0.000 1.259 24 W HN 1.054 nan 8.180 nan 0.000 0.560 25 E N 1.825 121.764 120.200 -0.435 0.000 4.280 25 E HA -0.224 4.122 4.350 -0.005 0.000 0.363 25 E C 1.038 177.510 176.600 -0.215 0.000 0.588 25 E CA 0.728 56.929 56.400 -0.332 0.000 1.520 25 E CB -1.747 27.866 29.700 -0.145 0.000 1.861 25 E HN 0.887 nan 8.360 nan 0.000 0.402 26 G N 2.071 110.782 108.800 -0.147 0.000 2.305 26 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.287 26 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.287 26 G C 0.015 174.891 174.900 -0.040 0.000 1.036 26 G CA 1.467 46.479 45.100 -0.146 0.000 0.887 26 G HN 0.237 nan 8.290 nan 0.000 0.505 27 K N -1.262 119.176 120.400 0.064 0.000 2.132 27 K HA 0.657 4.973 4.320 -0.005 0.000 0.241 27 K C 1.491 178.199 176.600 0.180 0.000 1.000 27 K CA -0.923 55.437 56.287 0.120 0.000 0.911 27 K CB 0.975 33.512 32.500 0.063 0.000 1.093 27 K HN 0.052 nan 8.250 nan 0.000 0.460 28 L N 0.857 122.155 121.223 0.124 0.000 2.446 28 L HA 0.003 4.340 4.340 -0.005 0.000 0.219 28 L C 0.675 177.648 176.870 0.170 0.000 1.116 28 L CA 0.223 55.104 54.840 0.069 0.000 0.844 28 L CB -0.246 41.798 42.059 -0.024 0.000 0.970 28 L HN 0.666 nan 8.230 nan 0.000 0.457 29 E N 2.183 122.458 120.200 0.125 0.000 2.414 29 E HA 0.127 4.474 4.350 -0.005 0.000 0.263 29 E C -2.273 174.361 176.600 0.058 0.000 1.000 29 E CA -1.816 54.640 56.400 0.093 0.000 0.914 29 E CB -0.202 29.522 29.700 0.041 0.000 0.948 29 E HN -0.009 nan 8.360 nan 0.000 0.444 30 P HA 0.089 nan 4.420 nan 0.000 0.272 30 P C 0.594 177.745 177.300 -0.249 0.000 1.230 30 P CA 0.482 63.237 63.100 -0.576 0.000 0.788 30 P CB 0.724 31.909 31.700 -0.857 0.000 0.949 31 G N -0.293 108.382 108.800 -0.209 0.000 2.148 31 G HA2 -0.040 3.917 3.960 -0.005 0.000 0.203 31 G HA3 -0.040 3.917 3.960 -0.005 0.000 0.203 31 G C 0.353 175.266 174.900 0.021 0.000 0.993 31 G CA -0.039 45.018 45.100 -0.072 0.000 0.661 31 G HN 0.828 nan 8.290 nan 0.000 0.518 32 A N 0.049 122.907 122.820 0.063 0.000 2.531 32 A HA 0.601 4.918 4.320 -0.005 0.000 0.236 32 A C 1.257 178.924 177.584 0.139 0.000 1.062 32 A CA 0.585 52.697 52.037 0.125 0.000 0.760 32 A CB 0.285 19.383 19.000 0.163 0.000 0.995 32 A HN 1.955 nan 8.150 nan 0.000 0.501 33 V N 1.244 121.239 119.914 0.135 0.000 3.083 33 V HA 0.675 4.792 4.120 -0.005 0.000 0.306 33 V C 0.189 176.370 176.094 0.144 0.000 1.077 33 V CA -0.633 61.724 62.300 0.095 0.000 1.073 33 V CB 1.144 32.967 31.823 -0.001 0.000 1.081 33 V HN 0.653 nan 8.190 nan 0.000 0.474 34 V N 3.901 123.870 119.914 0.093 0.000 2.495 34 V HA 0.685 4.802 4.120 -0.005 0.000 0.298 34 V C 0.198 176.318 176.094 0.044 0.000 1.031 34 V CA -0.591 61.790 62.300 0.135 0.000 0.871 34 V CB 1.477 33.364 31.823 0.108 0.000 0.988 34 V HN 1.048 nan 8.190 nan 0.000 0.432 35 R N 1.204 121.772 120.500 0.112 0.000 2.855 35 R HA 0.613 4.950 4.340 -0.005 0.000 0.266 35 R C -0.457 175.973 176.300 0.217 0.000 1.034 35 R CA -0.802 55.325 56.100 0.045 0.000 0.944 35 R CB 2.128 32.276 30.300 -0.253 0.000 1.219 35 R HN 0.797 nan 8.270 nan 0.000 0.474 36 T N -1.381 113.296 114.554 0.205 0.000 2.918 36 T HA 0.333 4.680 4.350 -0.005 0.000 0.302 36 T C -0.599 174.362 174.700 0.435 0.000 1.045 36 T CA -0.066 62.202 62.100 0.281 0.000 1.114 36 T CB 0.673 69.655 68.868 0.190 0.000 0.965 36 T HN 0.503 nan 8.240 nan 0.000 0.540 37 Y N -0.024 120.419 120.300 0.238 0.000 2.592 37 Y HA 0.360 4.907 4.550 -0.006 0.000 0.334 37 Y C -0.109 175.879 175.900 0.147 0.000 1.136 37 Y CA -0.873 57.370 58.100 0.238 0.000 1.042 37 Y CB 1.465 40.087 38.460 0.271 0.000 1.325 37 Y HN 0.963 nan 8.280 nan 0.000 0.457 38 T N 5.254 119.642 114.554 -0.276 0.000 2.819 38 T HA 0.014 4.361 4.350 -0.005 0.000 0.282 38 T C 1.312 175.993 174.700 -0.033 0.000 1.013 38 T CA 0.473 62.442 62.100 -0.217 0.000 1.159 38 T CB 0.314 68.947 68.868 -0.393 0.000 1.007 38 T HN 0.644 nan 8.240 nan 0.000 0.514 39 R N 2.325 122.835 120.500 0.018 0.000 2.073 39 R HA 0.143 4.480 4.340 -0.005 0.000 0.234 39 R C 1.569 177.892 176.300 0.038 0.000 1.134 39 R CA 0.855 56.991 56.100 0.059 0.000 0.952 39 R CB -0.485 29.844 30.300 0.048 0.000 0.850 39 R HN 0.993 nan 8.270 nan 0.000 0.433 40 G N 0.577 109.377 108.800 -0.000 0.000 2.814 40 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.677 40 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.677 40 G C -0.425 174.477 174.900 0.003 0.000 1.429 40 G CA -0.177 44.921 45.100 -0.004 0.000 0.868 40 G HN 0.204 nan 8.290 nan 0.000 0.553 41 D N 0.449 120.848 120.400 -0.002 0.000 2.144 41 D HA -0.018 4.619 4.640 -0.005 0.000 0.199 41 D C 1.211 177.514 176.300 0.005 0.000 0.984 41 D CA 1.533 55.533 54.000 -0.000 0.000 0.834 41 D CB 0.071 40.869 40.800 -0.003 0.000 0.955 41 D HN 0.516 nan 8.370 nan 0.000 0.465 42 K N 1.395 121.799 120.400 0.006 0.000 2.535 42 K HA 0.302 4.619 4.320 -0.005 0.000 0.253 42 K C -2.504 174.104 176.600 0.014 0.000 0.953 42 K CA -1.563 54.729 56.287 0.008 0.000 0.863 42 K CB 2.614 35.115 32.500 0.001 0.000 1.111 42 K HN -0.056 nan 8.250 nan 0.000 0.431 43 P HA -0.024 nan 4.420 nan 0.000 0.269 43 P C -0.368 176.937 177.300 0.008 0.000 1.209 43 P CA -0.221 62.899 63.100 0.034 0.000 0.776 43 P CB 0.925 32.656 31.700 0.051 0.000 0.876 44 S N 0.754 116.453 115.700 -0.001 0.000 2.632 44 S HA 0.180 4.647 4.470 -0.005 0.000 0.271 44 S C 0.754 175.305 174.600 -0.082 0.000 1.260 44 S CA -0.550 57.620 58.200 -0.051 0.000 1.010 44 S CB 0.782 63.939 63.200 -0.072 0.000 0.965 44 S HN 0.305 nan 8.310 nan 0.000 0.534 45 D N 1.419 121.754 120.400 -0.109 0.000 2.218 45 D HA -0.132 4.505 4.640 -0.005 0.000 0.204 45 D C 1.748 177.945 176.300 -0.172 0.000 0.976 45 D CA 1.241 55.178 54.000 -0.104 0.000 0.853 45 D CB -0.384 40.403 40.800 -0.023 0.000 0.939 45 D HN 0.789 nan 8.370 nan 0.000 0.481 46 N N 0.608 119.181 118.700 -0.213 0.000 2.550 46 N HA -0.067 4.670 4.740 -0.005 0.000 0.186 46 N C 0.776 176.119 175.510 -0.279 0.000 1.110 46 N CA 0.643 53.550 53.050 -0.238 0.000 0.912 46 N CB 0.089 38.446 38.487 -0.217 0.000 0.968 46 N HN 0.039 nan 8.380 nan 0.000 0.448 47 A N -0.186 122.520 122.820 -0.189 0.000 2.594 47 A HA 0.290 4.607 4.320 -0.005 0.000 0.287 47 A C 0.091 177.636 177.584 -0.065 0.000 1.227 47 A CA -0.539 51.474 52.037 -0.040 0.000 0.952 47 A CB 0.223 19.293 19.000 0.116 0.000 1.161 47 A HN 0.108 nan 8.150 nan 0.000 0.524 48 K N -0.742 119.467 120.400 -0.317 0.000 2.318 48 K HA 0.580 4.897 4.320 -0.005 0.000 0.249 48 K C -1.823 174.497 176.600 -0.466 0.000 0.942 48 K CA -0.415 55.766 56.287 -0.178 0.000 0.808 48 K CB 1.883 34.346 32.500 -0.060 0.000 1.189 48 K HN 0.353 nan 8.250 nan 0.000 0.428 49 W N 1.349 122.704 121.300 0.091 0.000 2.900 49 W HA 0.226 4.883 4.660 -0.005 0.000 0.336 49 W C -0.543 176.067 176.519 0.151 0.000 1.064 49 W CA -0.629 56.777 57.345 0.101 0.000 1.237 49 W CB 1.692 31.184 29.460 0.054 0.000 1.391 49 W HN 0.406 nan 8.180 nan 0.000 0.468 50 Q N 2.238 122.235 119.800 0.328 0.000 2.322 50 Q HA 0.497 4.834 4.340 -0.005 0.000 0.256 50 Q C -1.109 175.074 176.000 0.305 0.000 0.960 50 Q CA -0.205 55.755 55.803 0.262 0.000 0.934 50 Q CB 1.131 29.971 28.738 0.170 0.000 1.200 50 Q HN 0.399 nan 8.270 nan 0.000 0.435 51 V N 3.899 124.016 119.914 0.339 0.000 2.408 51 V HA 0.649 4.766 4.120 -0.005 0.000 0.267 51 V C -0.133 176.121 176.094 0.267 0.000 1.047 51 V CA -0.083 62.384 62.300 0.279 0.000 0.937 51 V CB 0.528 32.505 31.823 0.256 0.000 0.999 51 V HN 0.855 nan 8.190 nan 0.000 0.472 52 A N 5.804 128.795 122.820 0.286 0.000 2.319 52 A HA 0.751 5.068 4.320 -0.005 0.000 0.310 52 A C -0.878 176.880 177.584 0.290 0.000 1.152 52 A CA -0.640 51.538 52.037 0.236 0.000 0.783 52 A CB 1.178 20.251 19.000 0.122 0.000 1.184 52 A HN 0.798 nan 8.150 nan 0.000 0.474 53 L N 4.022 125.387 121.223 0.238 0.000 2.367 53 L HA 0.447 4.784 4.340 -0.005 0.000 0.275 53 L C 0.876 177.720 176.870 -0.043 0.000 1.129 53 L CA 0.670 55.529 54.840 0.032 0.000 0.839 53 L CB 1.341 43.406 42.059 0.010 0.000 1.133 53 L HN 0.806 nan 8.230 nan 0.000 0.453 54 V N 1.808 121.650 119.914 -0.119 0.000 3.562 54 V HA 0.797 4.913 4.120 -0.005 0.000 0.270 54 V C 0.428 176.463 176.094 -0.098 0.000 1.418 54 V CA 0.452 62.699 62.300 -0.088 0.000 1.033 54 V CB -0.431 31.343 31.823 -0.081 0.000 0.820 54 V HN 0.950 nan 8.190 nan 0.000 0.441 55 A N -0.889 121.846 122.820 -0.143 0.000 2.605 55 A HA 0.804 5.120 4.320 -0.005 0.000 0.294 55 A C 0.243 177.742 177.584 -0.142 0.000 1.062 55 A CA 0.203 52.170 52.037 -0.115 0.000 0.682 55 A CB 0.734 19.678 19.000 -0.094 0.000 1.278 55 A HN 2.002 nan 8.150 nan 0.000 0.410 56 G N 0.007 108.749 108.800 -0.096 0.000 2.645 56 G HA2 0.336 4.293 3.960 -0.005 0.000 0.239 56 G HA3 0.336 4.293 3.960 -0.005 0.000 0.239 56 G C 0.043 174.894 174.900 -0.083 0.000 1.331 56 G CA 0.195 45.245 45.100 -0.084 0.000 0.890 56 G HN 2.107 nan 8.290 nan 0.000 0.572 57 S N -1.365 114.301 115.700 -0.056 0.000 2.565 57 S HA 0.722 5.189 4.470 -0.005 0.000 0.269 57 S C 1.159 175.764 174.600 0.007 0.000 1.153 57 S CA 0.835 59.021 58.200 -0.023 0.000 0.835 57 S CB 1.056 64.251 63.200 -0.009 0.000 1.122 57 S HN 2.699 nan 8.310 nan 0.000 0.462 58 G N 2.668 111.495 108.800 0.045 0.000 2.679 58 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.373 58 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.373 58 G C 0.457 175.400 174.900 0.071 0.000 1.114 58 G CA 1.564 46.708 45.100 0.073 0.000 0.898 58 G HN 0.800 nan 8.290 nan 0.000 0.648 59 D N 0.894 121.325 120.400 0.052 0.000 2.309 59 D HA -0.009 4.628 4.640 -0.005 0.000 0.212 59 D C 2.420 178.737 176.300 0.028 0.000 0.968 59 D CA 1.712 55.739 54.000 0.046 0.000 0.882 59 D CB -0.215 40.605 40.800 0.034 0.000 0.918 59 D HN 0.604 nan 8.370 nan 0.000 0.503 60 S N -1.098 114.608 115.700 0.009 0.000 2.650 60 S HA 0.468 4.934 4.470 -0.005 0.000 0.240 60 S C 0.571 175.139 174.600 -0.053 0.000 1.007 60 S CA -0.613 57.577 58.200 -0.016 0.000 0.984 60 S CB 0.466 63.653 63.200 -0.021 0.000 0.910 60 S HN 0.147 nan 8.310 nan 0.000 0.509 61 A N 1.480 124.261 122.820 -0.064 0.000 2.366 61 A HA 0.582 4.899 4.320 -0.005 0.000 0.272 61 A C 0.008 177.410 177.584 -0.304 0.000 1.135 61 A CA -0.364 51.545 52.037 -0.213 0.000 0.804 61 A CB 0.278 19.138 19.000 -0.233 0.000 1.064 61 A HN 0.594 nan 8.150 nan 0.000 0.499 62 E N 0.918 120.885 120.200 -0.387 0.000 2.171 62 E HA 0.510 4.856 4.350 -0.005 0.000 0.271 62 E C -1.719 174.633 176.600 -0.414 0.000 0.916 62 E CA -0.184 56.051 56.400 -0.274 0.000 0.774 62 E CB 1.598 31.207 29.700 -0.151 0.000 1.128 62 E HN 0.663 nan 8.360 nan 0.000 0.403 63 Y N 1.152 121.486 120.300 0.055 0.000 2.446 63 Y HA 0.359 4.906 4.550 -0.004 0.000 0.345 63 Y C -0.069 175.891 175.900 0.100 0.000 0.984 63 Y CA -0.939 57.205 58.100 0.072 0.000 1.058 63 Y CB 1.191 39.703 38.460 0.086 0.000 1.220 63 Y HN 0.290 nan 8.280 nan 0.000 0.455 64 L N 4.053 125.388 121.223 0.187 0.000 2.371 64 L HA 0.418 4.755 4.340 -0.005 0.000 0.272 64 L C -0.485 176.505 176.870 0.199 0.000 1.124 64 L CA -0.295 54.605 54.840 0.100 0.000 0.816 64 L CB 0.707 42.622 42.059 -0.239 0.000 1.129 64 L HN 0.533 nan 8.230 nan 0.000 0.448 65 I N 4.467 125.170 120.570 0.223 0.000 2.428 65 I HA 0.331 4.498 4.170 -0.005 0.000 0.279 65 I C -0.384 175.989 176.117 0.426 0.000 1.040 65 I CA -0.147 61.265 61.300 0.187 0.000 1.171 65 I CB 0.934 38.822 38.000 -0.186 0.000 1.312 65 I HN 0.412 nan 8.210 nan 0.000 0.470 66 I N 5.216 126.070 120.570 0.473 0.000 2.336 66 I HA 0.198 4.364 4.170 -0.005 0.000 0.292 66 I C 0.616 176.972 176.117 0.399 0.000 0.991 66 I CA -0.480 61.124 61.300 0.507 0.000 1.227 66 I CB 0.965 39.188 38.000 0.373 0.000 1.366 66 I HN 0.556 nan 8.210 nan 0.000 0.466 67 N N 4.821 123.658 118.700 0.228 0.000 2.447 67 N HA 0.002 4.739 4.740 -0.005 0.000 0.263 67 N C 0.961 176.344 175.510 -0.211 0.000 1.226 67 N CA 0.017 52.851 53.050 -0.359 0.000 0.906 67 N CB 1.504 39.765 38.487 -0.377 0.000 1.060 67 N HN 0.429 nan 8.380 nan 0.000 0.468 68 V N 3.465 123.211 119.914 -0.280 0.000 2.407 68 V HA -0.219 3.898 4.120 -0.005 0.000 0.248 68 V C 1.986 178.023 176.094 -0.095 0.000 1.055 68 V CA 1.796 64.018 62.300 -0.130 0.000 1.049 68 V CB -0.886 30.871 31.823 -0.110 0.000 0.662 68 V HN 0.753 nan 8.190 nan 0.000 0.455 69 H N 0.823 119.765 119.070 -0.213 0.000 2.343 69 H HA -0.084 4.471 4.556 -0.003 0.000 0.303 69 H C 2.400 177.637 175.328 -0.151 0.000 1.068 69 H CA 2.001 57.953 56.048 -0.160 0.000 1.359 69 H CB -0.004 29.664 29.762 -0.156 0.000 1.402 69 H HN 0.516 nan 8.280 nan 0.000 0.515 70 S N -1.706 113.855 115.700 -0.230 0.000 2.492 70 S HA 0.200 4.667 4.470 -0.005 0.000 0.218 70 S C 1.902 176.203 174.600 -0.497 0.000 1.016 70 S CA 0.457 58.462 58.200 -0.326 0.000 0.916 70 S CB 0.163 63.329 63.200 -0.055 0.000 0.791 70 S HN 0.773 nan 8.310 nan 0.000 0.513 71 G N 0.195 108.811 108.800 -0.307 0.000 2.184 71 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.264 71 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.264 71 G C -0.139 174.595 174.900 -0.277 0.000 0.975 71 G CA 0.572 45.522 45.100 -0.250 0.000 0.642 71 G HN 0.552 nan 8.290 nan 0.000 0.536 72 Y N -0.333 119.932 120.300 -0.058 0.000 2.316 72 Y HA 0.673 5.219 4.550 -0.006 0.000 0.324 72 Y C 0.698 176.691 175.900 0.155 0.000 1.267 72 Y CA -1.348 56.654 58.100 -0.162 0.000 1.311 72 Y CB 0.441 38.842 38.460 -0.100 0.000 1.267 72 Y HN 0.033 nan 8.280 nan 0.000 0.516 73 F N 1.810 121.982 119.950 0.370 0.000 2.408 73 F HA 0.298 4.822 4.527 -0.006 0.000 0.344 73 F C -0.104 175.903 175.800 0.344 0.000 1.112 73 F CA -1.754 56.445 58.000 0.332 0.000 1.096 73 F CB 0.390 39.553 39.000 0.271 0.000 1.129 73 F HN 0.187 nan 8.300 nan 0.000 0.486 74 L N 3.270 124.819 121.223 0.543 0.000 2.584 74 L HA 0.232 4.569 4.340 -0.005 0.000 0.272 74 L C -0.026 177.185 176.870 0.568 0.000 1.195 74 L CA 1.098 56.147 54.840 0.348 0.000 0.920 74 L CB -0.365 41.618 42.059 -0.126 0.000 1.173 74 L HN 0.689 nan 8.230 nan 0.000 0.489 75 T N 4.724 119.551 114.554 0.454 0.000 2.916 75 T HA 0.723 5.069 4.350 -0.005 0.000 0.298 75 T C -0.613 174.286 174.700 0.331 0.000 1.031 75 T CA -0.301 62.030 62.100 0.386 0.000 0.993 75 T CB 1.599 70.615 68.868 0.245 0.000 1.045 75 T HN 0.778 nan 8.240 nan 0.000 0.454 76 A N 1.666 124.615 122.820 0.215 0.000 2.301 76 A HA 0.613 4.929 4.320 -0.005 0.000 0.298 76 A C 1.245 178.869 177.584 0.067 0.000 1.185 76 A CA -0.370 51.754 52.037 0.145 0.000 0.830 76 A CB 0.290 19.315 19.000 0.042 0.000 1.112 76 A HN 0.958 nan 8.150 nan 0.000 0.508 77 T N -0.837 113.772 114.554 0.091 0.000 2.969 77 T HA 0.320 4.666 4.350 -0.005 0.000 0.250 77 T C 0.417 175.100 174.700 -0.028 0.000 1.021 77 T CA 0.431 62.548 62.100 0.029 0.000 1.003 77 T CB -0.066 68.825 68.868 0.038 0.000 1.040 77 T HN 0.698 nan 8.240 nan 0.000 0.492 78 K N 0.777 121.178 120.400 0.001 0.000 2.587 78 K HA 0.258 4.574 4.320 -0.005 0.000 0.276 78 K C -1.619 175.010 176.600 0.048 0.000 0.956 78 K CA -0.549 55.712 56.287 -0.043 0.000 0.857 78 K CB 1.902 34.268 32.500 -0.224 0.000 1.431 78 K HN 0.176 nan 8.250 nan 0.000 0.420 79 E N 1.822 122.037 120.200 0.026 0.000 2.384 79 E HA -0.039 4.308 4.350 -0.005 0.000 0.266 79 E C -0.183 176.466 176.600 0.082 0.000 1.012 79 E CA 0.138 56.566 56.400 0.047 0.000 0.901 79 E CB 0.231 29.945 29.700 0.024 0.000 0.967 79 E HN 0.699 nan 8.360 nan 0.000 0.435 80 N N 1.513 120.265 118.700 0.086 0.000 2.727 80 N HA -0.236 4.501 4.740 -0.005 0.000 0.249 80 N C -1.548 174.038 175.510 0.126 0.000 1.048 80 N CA 1.055 54.155 53.050 0.083 0.000 0.714 80 N CB -1.190 37.333 38.487 0.060 0.000 0.959 80 N HN 0.612 nan 8.380 nan 0.000 0.544 81 H N -0.643 118.441 119.070 0.023 0.000 2.821 81 H HA 0.572 5.125 4.556 -0.005 0.000 0.373 81 H C -0.056 175.288 175.328 0.026 0.000 1.165 81 H CA -0.641 55.419 56.048 0.019 0.000 1.154 81 H CB 1.012 30.785 29.762 0.019 0.000 1.765 81 H HN 0.213 nan 8.280 nan 0.000 0.549 82 I N 4.407 124.724 120.570 -0.422 0.000 2.815 82 I HA 0.034 4.200 4.170 -0.005 0.000 0.291 82 I C 0.013 176.123 176.117 -0.012 0.000 1.209 82 I CA 0.025 61.194 61.300 -0.218 0.000 1.431 82 I CB 0.193 38.019 38.000 -0.289 0.000 1.351 82 I HN 0.474 nan 8.210 nan 0.000 0.585 83 V N 4.597 124.533 119.914 0.037 0.000 3.036 83 V HA 0.819 4.936 4.120 -0.005 0.000 0.308 83 V C 0.004 176.156 176.094 0.098 0.000 1.070 83 V CA 0.066 62.431 62.300 0.108 0.000 1.056 83 V CB 1.342 33.228 31.823 0.104 0.000 1.084 83 V HN 0.899 nan 8.190 nan 0.000 0.471 84 S N 0.497 116.283 115.700 0.143 0.000 2.671 84 S HA 0.680 5.147 4.470 -0.005 0.000 0.277 84 S C -0.270 174.445 174.600 0.192 0.000 1.165 84 S CA -0.070 58.217 58.200 0.146 0.000 0.822 84 S CB 1.510 64.779 63.200 0.116 0.000 1.150 84 S HN 1.758 nan 8.310 nan 0.000 0.479 85 T N -0.740 113.926 114.554 0.186 0.000 3.390 85 T HA 0.547 4.894 4.350 -0.005 0.000 0.351 85 T C -2.727 171.990 174.700 0.027 0.000 1.759 85 T CA -1.601 60.627 62.100 0.213 0.000 1.561 85 T CB 0.229 69.296 68.868 0.333 0.000 1.011 85 T HN 0.462 nan 8.240 nan 0.000 0.689 86 P HA 0.187 nan 4.420 nan 0.000 0.276 86 P C -0.318 176.801 177.300 -0.302 0.000 1.261 86 P CA -0.503 62.495 63.100 -0.170 0.000 0.800 86 P CB 0.817 32.482 31.700 -0.058 0.000 1.066 87 Q N 0.897 120.433 119.800 -0.440 0.000 2.289 87 Q HA 0.404 4.741 4.340 -0.005 0.000 0.273 87 Q C -0.813 175.127 176.000 -0.100 0.000 1.029 87 Q CA 0.188 55.825 55.803 -0.276 0.000 0.896 87 Q CB -0.098 28.513 28.738 -0.213 0.000 1.182 87 Q HN 0.442 nan 8.270 nan 0.000 0.385 88 I N 2.030 122.572 120.570 -0.047 0.000 2.842 88 I HA 0.182 4.348 4.170 -0.005 0.000 0.297 88 I C -1.008 175.213 176.117 0.173 0.000 1.380 88 I CA -0.548 60.792 61.300 0.067 0.000 1.018 88 I CB 2.358 40.432 38.000 0.124 0.000 1.311 88 I HN 0.673 nan 8.210 nan 0.000 0.439 89 S N 6.611 122.413 115.700 0.171 0.000 2.549 89 S HA 0.272 4.739 4.470 -0.005 0.000 0.286 89 S C -1.508 173.275 174.600 0.304 0.000 1.314 89 S CA -0.799 57.526 58.200 0.208 0.000 1.062 89 S CB 0.891 64.161 63.200 0.116 0.000 0.865 89 S HN 0.539 nan 8.310 nan 0.000 0.498 90 P HA -0.052 nan 4.420 nan 0.000 0.225 90 P C 1.097 178.417 177.300 0.033 0.000 1.148 90 P CA 1.094 64.270 63.100 0.128 0.000 0.779 90 P CB -0.457 31.282 31.700 0.065 0.000 0.780 91 T N -5.141 109.446 114.554 0.055 0.000 3.100 91 T HA 0.022 4.369 4.350 -0.005 0.000 0.253 91 T C 0.725 175.431 174.700 0.010 0.000 1.118 91 T CA -0.219 61.892 62.100 0.017 0.000 1.058 91 T CB -0.570 68.309 68.868 0.018 0.000 0.953 91 T HN -0.056 nan 8.240 nan 0.000 0.515 92 D N 3.323 123.745 120.400 0.036 0.000 2.371 92 D HA 0.110 4.746 4.640 -0.005 0.000 0.256 92 D C -1.317 174.965 176.300 -0.030 0.000 1.193 92 D CA -1.932 52.077 54.000 0.015 0.000 0.881 92 D CB 1.894 42.722 40.800 0.048 0.000 1.143 92 D HN 0.086 nan 8.370 nan 0.000 0.473 93 P HA -0.130 nan 4.420 nan 0.000 0.223 93 P C 1.235 178.417 177.300 -0.197 0.000 1.151 93 P CA 0.691 63.719 63.100 -0.119 0.000 0.787 93 P CB 0.049 31.686 31.700 -0.105 0.000 0.788 94 S N -0.232 115.375 115.700 -0.156 0.000 2.474 94 S HA 0.013 4.480 4.470 -0.005 0.000 0.235 94 S C 1.857 176.310 174.600 -0.245 0.000 0.997 94 S CA 0.881 58.956 58.200 -0.208 0.000 0.949 94 S CB -0.994 62.147 63.200 -0.099 0.000 0.766 94 S HN 0.150 nan 8.310 nan 0.000 0.517 95 A N 0.781 123.527 122.820 -0.122 0.000 2.387 95 A HA 0.420 4.737 4.320 -0.005 0.000 0.234 95 A C 0.764 178.300 177.584 -0.080 0.000 1.253 95 A CA -0.610 51.444 52.037 0.029 0.000 0.894 95 A CB 0.116 19.260 19.000 0.238 0.000 0.963 95 A HN 0.453 nan 8.150 nan 0.000 0.508 96 R N -1.323 118.972 120.500 -0.342 0.000 2.589 96 R HA 0.547 4.884 4.340 -0.005 0.000 0.293 96 R C -1.819 174.192 176.300 -0.481 0.000 0.963 96 R CA -0.353 55.607 56.100 -0.232 0.000 0.905 96 R CB 1.300 31.515 30.300 -0.143 0.000 1.144 96 R HN 0.428 nan 8.270 nan 0.000 0.459 97 W N 0.341 121.646 121.300 0.008 0.000 3.022 97 W HA 0.294 4.952 4.660 -0.003 0.000 0.335 97 W C -0.269 176.282 176.519 0.053 0.000 1.133 97 W CA -0.666 56.684 57.345 0.007 0.000 1.219 97 W CB 2.031 31.476 29.460 -0.025 0.000 1.409 97 W HN 0.489 nan 8.180 nan 0.000 0.507 98 T N -0.089 114.610 114.554 0.242 0.000 2.859 98 T HA 0.803 5.150 4.350 -0.005 0.000 0.281 98 T C -0.782 173.989 174.700 0.118 0.000 1.005 98 T CA -0.610 61.600 62.100 0.182 0.000 1.025 98 T CB 1.188 70.114 68.868 0.096 0.000 0.977 98 T HN 0.330 nan 8.240 nan 0.000 0.458 99 I N 2.384 122.960 120.570 0.011 0.000 2.382 99 I HA 0.450 4.617 4.170 -0.005 0.000 0.286 99 I C -0.023 176.046 176.117 -0.080 0.000 1.002 99 I CA -0.717 60.427 61.300 -0.261 0.000 1.135 99 I CB 1.616 38.971 38.000 -1.075 0.000 1.288 99 I HN 0.621 nan 8.210 nan 0.000 0.448 100 K N 8.340 128.794 120.400 0.088 0.000 2.345 100 K HA 0.559 4.876 4.320 -0.005 0.000 0.255 100 K C -2.700 174.040 176.600 0.233 0.000 0.934 100 K CA -1.864 54.519 56.287 0.160 0.000 0.801 100 K CB 1.965 34.522 32.500 0.095 0.000 1.137 100 K HN 0.099 nan 8.250 nan 0.000 0.424 101 P HA -0.017 nan 4.420 nan 0.000 0.265 101 P C -1.153 176.041 177.300 -0.177 0.000 1.193 101 P CA 0.101 63.102 63.100 -0.166 0.000 0.765 101 P CB 0.915 32.560 31.700 -0.092 0.000 0.823 102 A N 2.288 124.918 122.820 -0.316 0.000 3.176 102 A HA 0.283 4.600 4.320 -0.005 0.000 0.265 102 A C 0.197 177.613 177.584 -0.280 0.000 0.936 102 A CA -0.278 51.627 52.037 -0.221 0.000 1.033 102 A CB -0.574 18.325 19.000 -0.169 0.000 1.158 102 A HN 0.383 nan 8.150 nan 0.000 0.485 103 T N 2.052 116.446 114.554 -0.266 0.000 2.905 103 T HA 0.272 4.618 4.350 -0.005 0.000 0.299 103 T C 0.261 174.874 174.700 -0.144 0.000 1.024 103 T CA 1.164 63.134 62.100 -0.216 0.000 1.151 103 T CB 0.131 68.906 68.868 -0.155 0.000 0.987 103 T HN 0.408 nan 8.240 nan 0.000 0.535 104 T N 3.415 117.903 114.554 -0.111 0.000 2.906 104 T HA 0.289 4.636 4.350 -0.005 0.000 0.302 104 T C -0.044 174.773 174.700 0.196 0.000 1.002 104 T CA -0.524 61.563 62.100 -0.022 0.000 0.988 104 T CB 0.523 69.264 68.868 -0.212 0.000 0.972 104 T HN 0.824 nan 8.240 nan 0.000 0.447 105 H N 3.306 122.393 119.070 0.028 0.000 2.713 105 H HA -0.233 4.320 4.556 -0.006 0.000 0.311 105 H C 0.972 176.204 175.328 -0.160 0.000 1.175 105 H CA 1.412 57.458 56.048 -0.004 0.000 1.143 105 H CB -1.846 27.984 29.762 0.113 0.000 1.434 105 H HN 0.940 nan 8.280 nan 0.000 0.418 106 Q N -3.904 115.809 119.800 -0.145 0.000 2.305 106 Q HA -0.303 4.034 4.340 -0.005 0.000 0.203 106 Q C -0.388 175.483 176.000 -0.215 0.000 0.663 106 Q CA 1.413 57.084 55.803 -0.220 0.000 1.389 106 Q CB -1.744 26.806 28.738 -0.313 0.000 1.566 106 Q HN 0.702 nan 8.270 nan 0.000 0.755 107 Y N 1.311 121.630 120.300 0.031 0.000 2.402 107 Y HA 0.168 4.714 4.550 -0.005 0.000 0.333 107 Y C 0.997 176.881 175.900 -0.028 0.000 1.076 107 Y CA -0.082 58.084 58.100 0.110 0.000 1.299 107 Y CB 0.589 39.191 38.460 0.236 0.000 1.197 107 Y HN 0.048 nan 8.280 nan 0.000 0.517 108 E N 4.519 124.841 120.200 0.204 0.000 1.802 108 E HA 0.236 4.583 4.350 -0.005 0.000 0.265 108 E C -0.992 175.546 176.600 -0.103 0.000 1.168 108 E CA -0.420 55.990 56.400 0.015 0.000 1.033 108 E CB -0.119 29.691 29.700 0.183 0.000 1.095 108 E HN 0.504 nan 8.360 nan 0.000 0.436 109 V N 0.295 119.958 119.914 -0.417 0.000 3.019 109 V HA 0.729 4.846 4.120 -0.005 0.000 0.317 109 V C -0.537 175.204 176.094 -0.590 0.000 1.094 109 V CA -0.912 61.136 62.300 -0.419 0.000 1.000 109 V CB 1.250 32.704 31.823 -0.616 0.000 1.060 109 V HN 0.274 nan 8.190 nan 0.000 0.443 110 F N -0.269 119.683 119.950 0.002 0.000 2.599 110 F HA 0.734 5.257 4.527 -0.006 0.000 0.311 110 F C 0.500 176.366 175.800 0.110 0.000 1.076 110 F CA -0.456 57.568 58.000 0.040 0.000 0.937 110 F CB 2.430 41.449 39.000 0.032 0.000 1.282 110 F HN 0.821 nan 8.300 nan 0.000 0.460 111 T N -0.348 114.355 114.554 0.248 0.000 2.928 111 T HA 0.763 5.110 4.350 -0.005 0.000 0.284 111 T C -0.589 174.219 174.700 0.181 0.000 1.008 111 T CA -0.576 61.664 62.100 0.233 0.000 1.057 111 T CB 1.155 70.104 68.868 0.136 0.000 1.018 111 T HN 0.445 nan 8.240 nan 0.000 0.493 112 I N 2.948 123.599 120.570 0.135 0.000 2.420 112 I HA 0.326 4.493 4.170 -0.005 0.000 0.282 112 I C -0.257 175.997 176.117 0.228 0.000 1.019 112 I CA -0.807 60.506 61.300 0.022 0.000 1.130 112 I CB 0.907 38.687 38.000 -0.367 0.000 1.262 112 I HN 0.620 nan 8.210 nan 0.000 0.454 113 N N 5.721 124.612 118.700 0.317 0.000 2.417 113 N HA 0.219 4.956 4.740 -0.005 0.000 0.274 113 N C -0.759 174.889 175.510 0.229 0.000 0.987 113 N CA -0.564 52.647 53.050 0.269 0.000 0.912 113 N CB 2.050 40.619 38.487 0.136 0.000 1.177 113 N HN 0.580 nan 8.380 nan 0.000 0.490 114 N N 1.579 120.284 118.700 0.008 0.000 2.479 114 N HA -0.017 4.720 4.740 -0.005 0.000 0.257 114 N C 0.880 176.213 175.510 -0.294 0.000 1.232 114 N CA -0.016 52.723 53.050 -0.519 0.000 0.920 114 N CB 0.909 39.020 38.487 -0.627 0.000 1.105 114 N HN 0.304 nan 8.380 nan 0.000 0.444 115 K N 1.246 121.433 120.400 -0.355 0.000 2.283 115 K HA 0.022 4.339 4.320 -0.005 0.000 0.202 115 K C -0.015 176.486 176.600 -0.164 0.000 1.048 115 K CA 0.463 56.630 56.287 -0.200 0.000 0.948 115 K CB -0.049 32.341 32.500 -0.183 0.000 0.742 115 K HN 0.369 nan 8.250 nan 0.000 0.458 116 V N 2.916 122.710 119.914 -0.200 0.000 2.372 116 V HA -0.016 4.101 4.120 -0.005 0.000 0.261 116 V C 1.595 177.625 176.094 -0.107 0.000 1.055 116 V CA 0.033 62.252 62.300 -0.135 0.000 0.930 116 V CB 0.749 32.492 31.823 -0.133 0.000 1.031 116 V HN 0.252 nan 8.190 nan 0.000 0.479 117 S N 3.383 119.041 115.700 -0.071 0.000 2.399 117 S HA -0.188 4.279 4.470 -0.005 0.000 0.231 117 S C 1.429 176.010 174.600 -0.031 0.000 1.022 117 S CA 1.108 59.280 58.200 -0.045 0.000 0.983 117 S CB -0.223 62.960 63.200 -0.029 0.000 0.803 117 S HN 0.769 nan 8.310 nan 0.000 0.480 118 E N 1.841 122.022 120.200 -0.032 0.000 2.265 118 E HA 0.064 4.411 4.350 -0.005 0.000 0.196 118 E C 1.780 178.371 176.600 -0.015 0.000 0.996 118 E CA 0.825 57.214 56.400 -0.020 0.000 0.832 118 E CB -0.542 29.145 29.700 -0.021 0.000 0.756 118 E HN 0.548 nan 8.360 nan 0.000 0.491 119 L N -0.553 120.649 121.223 -0.034 0.000 2.341 119 L HA 0.133 4.469 4.340 -0.005 0.000 0.214 119 L C 1.416 178.295 176.870 0.015 0.000 1.115 119 L CA 0.340 55.168 54.840 -0.021 0.000 0.820 119 L CB -0.774 41.244 42.059 -0.069 0.000 0.944 119 L HN 0.335 nan 8.230 nan 0.000 0.452 120 G N 0.098 108.904 108.800 0.010 0.000 2.498 120 G HA2 -0.270 3.686 3.960 -0.005 0.000 0.245 120 G HA3 -0.270 3.686 3.960 -0.005 0.000 0.245 120 G C -0.324 174.646 174.900 0.117 0.000 1.204 120 G CA -0.359 44.772 45.100 0.053 0.000 0.933 120 G HN 0.274 nan 8.290 nan 0.000 0.574 121 Q N -0.819 119.068 119.800 0.144 0.000 2.301 121 Q HA 0.654 4.991 4.340 -0.005 0.000 0.267 121 Q C -0.320 175.807 176.000 0.212 0.000 1.035 121 Q CA -1.069 54.853 55.803 0.198 0.000 0.856 121 Q CB 2.312 31.140 28.738 0.150 0.000 1.337 121 Q HN 0.605 nan 8.270 nan 0.000 0.450 122 L N 1.739 123.077 121.223 0.192 0.000 2.513 122 L HA 0.135 4.472 4.340 -0.005 0.000 0.272 122 L C -0.793 176.285 176.870 0.346 0.000 1.187 122 L CA 1.387 56.276 54.840 0.083 0.000 0.895 122 L CB 0.409 42.219 42.059 -0.415 0.000 1.147 122 L HN 0.567 nan 8.230 nan 0.000 0.483 123 T N 3.882 118.599 114.554 0.273 0.000 2.991 123 T HA 0.361 4.708 4.350 -0.005 0.000 0.303 123 T C -0.719 174.043 174.700 0.103 0.000 1.015 123 T CA -0.553 61.640 62.100 0.155 0.000 1.007 123 T CB 1.515 70.403 68.868 0.034 0.000 1.034 123 T HN 0.190 nan 8.240 nan 0.000 0.446 124 V N 3.949 123.848 119.914 -0.024 0.000 2.439 124 V HA 0.212 4.329 4.120 -0.005 0.000 0.271 124 V C 0.883 176.916 176.094 -0.101 0.000 1.040 124 V CA -0.551 61.715 62.300 -0.056 0.000 1.002 124 V CB 0.432 32.172 31.823 -0.138 0.000 1.000 124 V HN 0.757 nan 8.190 nan 0.000 0.477 125 K N 4.664 125.034 120.400 -0.049 0.000 2.511 125 K HA -0.071 4.246 4.320 -0.005 0.000 0.280 125 K C 0.437 177.025 176.600 -0.020 0.000 1.008 125 K CA 0.319 56.579 56.287 -0.046 0.000 1.050 125 K CB -0.006 32.474 32.500 -0.034 0.000 0.889 125 K HN 0.804 nan 8.250 nan 0.000 0.484 126 D N 3.579 123.982 120.400 0.006 0.000 2.811 126 D HA -0.248 4.389 4.640 -0.005 0.000 0.231 126 D C -0.626 175.831 176.300 0.262 0.000 1.157 126 D CA 1.445 55.529 54.000 0.141 0.000 0.716 126 D CB -1.499 39.359 40.800 0.097 0.000 1.077 126 D HN 0.815 nan 8.370 nan 0.000 0.428 127 Y N -2.233 118.056 120.300 -0.018 0.000 3.825 127 Y HA -0.318 4.229 4.550 -0.006 0.000 0.221 127 Y C 1.169 177.051 175.900 -0.029 0.000 1.195 127 Y CA 0.725 58.804 58.100 -0.035 0.000 1.699 127 Y CB -2.085 36.356 38.460 -0.031 0.000 1.531 127 Y HN 0.175 nan 8.280 nan 0.000 0.640 128 S N 0.700 116.454 115.700 0.090 0.000 2.549 128 S HA 0.212 4.679 4.470 -0.005 0.000 0.286 128 S C 1.252 175.879 174.600 0.044 0.000 1.314 128 S CA 0.377 58.632 58.200 0.092 0.000 1.062 128 S CB 0.657 63.907 63.200 0.083 0.000 0.865 128 S HN 0.474 nan 8.310 nan 0.000 0.498 129 T N 1.755 116.335 114.554 0.044 0.000 3.134 129 T HA 0.332 4.679 4.350 -0.005 0.000 0.260 129 T C -0.076 174.463 174.700 -0.270 0.000 1.027 129 T CA -0.177 61.846 62.100 -0.127 0.000 0.913 129 T CB -0.309 68.438 68.868 -0.203 0.000 1.046 129 T HN 0.678 nan 8.240 nan 0.000 0.553 130 H N 0.768 119.836 119.070 -0.004 0.000 2.621 130 H HA 0.667 5.219 4.556 -0.006 0.000 0.360 130 H C 0.075 175.421 175.328 0.030 0.000 1.163 130 H CA -0.645 55.406 56.048 0.005 0.000 1.194 130 H CB 1.606 31.373 29.762 0.007 0.000 1.649 130 H HN 0.121 nan 8.280 nan 0.000 0.532 131 S N 0.954 116.742 115.700 0.146 0.000 2.561 131 S HA 0.241 4.708 4.470 -0.005 0.000 0.294 131 S C 1.327 176.061 174.600 0.224 0.000 1.294 131 S CA 1.126 59.416 58.200 0.151 0.000 1.055 131 S CB -0.421 62.797 63.200 0.030 0.000 0.819 131 S HN 1.138 nan 8.310 nan 0.000 0.503 132 G N 1.944 110.932 108.800 0.313 0.000 2.141 132 G HA2 -0.040 3.916 3.960 -0.005 0.000 0.231 132 G HA3 -0.040 3.916 3.960 -0.005 0.000 0.231 132 G C 0.108 174.987 174.900 -0.035 0.000 0.984 132 G CA 0.069 45.300 45.100 0.218 0.000 0.660 132 G HN 1.362 nan 8.290 nan 0.000 0.525 133 A N 0.245 123.074 122.820 0.015 0.000 2.363 133 A HA 0.580 4.897 4.320 -0.005 0.000 0.270 133 A C 0.264 177.799 177.584 -0.082 0.000 1.121 133 A CA -0.154 51.866 52.037 -0.028 0.000 0.800 133 A CB 0.425 19.439 19.000 0.022 0.000 1.052 133 A HN 0.242 nan 8.150 nan 0.000 0.493 134 D N 1.120 121.449 120.400 -0.117 0.000 2.455 134 D HA 0.285 4.922 4.640 -0.005 0.000 0.241 134 D C -0.192 176.078 176.300 -0.050 0.000 1.138 134 D CA 0.483 54.406 54.000 -0.129 0.000 0.877 134 D CB 0.898 41.616 40.800 -0.137 0.000 1.187 134 D HN 0.130 nan 8.370 nan 0.000 0.451 135 V N 3.947 123.844 119.914 -0.028 0.000 2.370 135 V HA 0.286 4.403 4.120 -0.005 0.000 0.279 135 V C 0.477 176.573 176.094 0.003 0.000 1.029 135 V CA -0.647 61.673 62.300 0.033 0.000 0.870 135 V CB 0.831 32.691 31.823 0.061 0.000 0.984 135 V HN 0.291 nan 8.190 nan 0.000 0.451 136 L N 3.693 124.932 121.223 0.027 0.000 2.358 136 L HA 0.638 4.975 4.340 -0.005 0.000 0.268 136 L C 0.399 177.321 176.870 0.086 0.000 1.032 136 L CA -0.572 54.288 54.840 0.033 0.000 0.805 136 L CB 2.041 44.111 42.059 0.018 0.000 1.253 136 L HN 0.677 nan 8.230 nan 0.000 0.452 137 S N 0.423 116.195 115.700 0.121 0.000 2.423 137 S HA 0.786 5.253 4.470 -0.005 0.000 0.317 137 S C -0.407 174.258 174.600 0.108 0.000 1.065 137 S CA -0.658 57.637 58.200 0.158 0.000 1.111 137 S CB 1.253 64.565 63.200 0.187 0.000 0.968 137 S HN 0.721 nan 8.310 nan 0.000 0.474 138 A N 2.361 125.236 122.820 0.091 0.000 2.479 138 A HA 0.829 5.146 4.320 -0.005 0.000 0.296 138 A C 0.133 177.750 177.584 0.054 0.000 1.121 138 A CA -0.875 51.198 52.037 0.060 0.000 0.743 138 A CB 1.244 20.265 19.000 0.035 0.000 1.323 138 A HN 0.753 nan 8.150 nan 0.000 0.415 139 S N 0.248 115.972 115.700 0.040 0.000 2.593 139 S HA 0.332 4.799 4.470 -0.005 0.000 0.300 139 S C 0.656 175.278 174.600 0.037 0.000 1.267 139 S CA 0.292 58.513 58.200 0.035 0.000 1.065 139 S CB -0.194 63.023 63.200 0.029 0.000 0.807 139 S HN 1.709 nan 8.310 nan 0.000 0.499 140 A N 4.814 127.658 122.820 0.040 0.000 2.396 140 A HA 0.354 4.670 4.320 -0.005 0.000 0.279 140 A C 0.762 178.366 177.584 0.034 0.000 1.165 140 A CA -0.158 51.906 52.037 0.044 0.000 0.824 140 A CB 0.109 19.137 19.000 0.047 0.000 1.100 140 A HN 0.963 nan 8.150 nan 0.000 0.516 141 K N 0.789 121.208 120.400 0.032 0.000 2.517 141 K HA 0.132 4.449 4.320 -0.005 0.000 0.210 141 K C -0.105 176.510 176.600 0.024 0.000 1.166 141 K CA 0.391 56.696 56.287 0.030 0.000 1.030 141 K CB 0.708 33.230 32.500 0.037 0.000 0.974 141 K HN 0.672 nan 8.250 nan 0.000 0.585 142 T N 1.613 116.180 114.554 0.021 0.000 3.852 142 T HA -0.232 4.114 4.350 -0.005 0.000 0.361 142 T C 0.193 174.892 174.700 -0.000 0.000 0.759 142 T CA 0.639 62.742 62.100 0.005 0.000 1.899 142 T CB -1.615 67.251 68.868 -0.004 0.000 1.822 142 T HN 0.483 nan 8.240 nan 0.000 0.778 143 A N 0.419 123.247 122.820 0.013 0.000 2.346 143 A HA 0.428 4.745 4.320 -0.005 0.000 0.252 143 A C 1.456 179.054 177.584 0.023 0.000 1.089 143 A CA -0.145 51.925 52.037 0.055 0.000 0.797 143 A CB 0.333 19.381 19.000 0.081 0.000 1.047 143 A HN 0.333 nan 8.150 nan 0.000 0.494 144 D N 0.470 120.945 120.400 0.125 0.000 2.218 144 D HA -0.148 4.489 4.640 -0.005 0.000 0.204 144 D C 1.326 177.639 176.300 0.022 0.000 0.976 144 D CA 1.697 55.784 54.000 0.144 0.000 0.853 144 D CB -0.102 40.871 40.800 0.288 0.000 0.939 144 D HN 0.713 nan 8.370 nan 0.000 0.481 145 N N 0.341 118.965 118.700 -0.126 0.000 2.461 145 N HA -0.107 4.630 4.740 -0.005 0.000 0.188 145 N C 0.686 175.989 175.510 -0.345 0.000 1.134 145 N CA 0.280 53.131 53.050 -0.331 0.000 0.878 145 N CB -0.148 37.983 38.487 -0.594 0.000 0.972 145 N HN 0.254 nan 8.380 nan 0.000 0.456 146 Q N -0.357 119.307 119.800 -0.227 0.000 2.179 146 Q HA 0.247 4.584 4.340 -0.005 0.000 0.213 146 Q C -0.512 175.440 176.000 -0.080 0.000 0.833 146 Q CA -0.055 55.709 55.803 -0.065 0.000 0.990 146 Q CB 0.765 29.509 28.738 0.010 0.000 1.132 146 Q HN 0.287 nan 8.270 nan 0.000 0.493 147 K N 0.245 120.427 120.400 -0.362 0.000 2.207 147 K HA 0.502 4.819 4.320 -0.005 0.000 0.255 147 K C -1.386 174.848 176.600 -0.611 0.000 0.941 147 K CA -0.395 55.696 56.287 -0.326 0.000 0.825 147 K CB 1.336 33.600 32.500 -0.394 0.000 1.119 147 K HN -0.084 nan 8.250 nan 0.000 0.430 148 W N 1.162 122.405 121.300 -0.095 0.000 3.138 148 W HA 0.333 4.989 4.660 -0.007 0.000 0.331 148 W C -0.980 175.540 176.519 0.001 0.000 1.166 148 W CA -0.613 56.684 57.345 -0.079 0.000 1.212 148 W CB 0.698 30.052 29.460 -0.176 0.000 1.399 148 W HN 0.406 nan 8.180 nan 0.000 0.514 149 Y N 1.140 121.626 120.300 0.309 0.000 2.335 149 Y HA 0.531 5.079 4.550 -0.003 0.000 0.323 149 Y C -0.168 175.823 175.900 0.151 0.000 1.224 149 Y CA -0.569 57.735 58.100 0.341 0.000 1.241 149 Y CB 0.758 39.369 38.460 0.251 0.000 1.235 149 Y HN 0.120 nan 8.280 nan 0.000 0.492 150 F N 1.745 121.899 119.950 0.341 0.000 2.382 150 F HA 0.278 4.802 4.527 -0.004 0.000 0.361 150 F C -0.590 175.418 175.800 0.347 0.000 1.109 150 F CA -1.155 56.920 58.000 0.124 0.000 1.031 150 F CB 0.787 39.579 39.000 -0.345 0.000 1.234 150 F HN 0.378 nan 8.300 nan 0.000 0.445 151 D N 3.127 123.808 120.400 0.468 0.000 2.359 151 D HA 0.411 5.048 4.640 -0.005 0.000 0.230 151 D C -0.040 176.505 176.300 0.407 0.000 1.118 151 D CA -0.059 54.168 54.000 0.378 0.000 0.844 151 D CB 1.495 42.426 40.800 0.219 0.000 1.059 151 D HN 0.524 nan 8.370 nan 0.000 0.493 152 A N 3.640 126.657 122.820 0.328 0.000 2.511 152 A HA 0.288 4.605 4.320 -0.005 0.000 0.242 152 A C 0.574 178.146 177.584 -0.019 0.000 1.069 152 A CA 0.219 52.265 52.037 0.015 0.000 0.763 152 A CB 0.431 19.412 19.000 -0.031 0.000 1.001 152 A HN 0.376 nan 8.150 nan 0.000 0.498 153 K N 0.000 120.336 120.400 -0.107 0.000 2.780 153 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 153 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 153 K CB 0.000 32.505 32.500 0.008 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543