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 3fs4_1_D DATA FIRST_RESID 1 DATA SEQUENCE VQWSAEEKQL ISGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK EFTPECQAAW QKLVRVVAHA LARKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.881 176.094 -0.355 0.000 1.182 1 V CA 0.000 62.102 62.300 -0.331 0.000 1.235 1 V CB 0.000 31.559 31.823 -0.440 0.000 1.184 2 Q N 3.267 122.825 119.800 -0.405 0.000 2.215 2 Q HA 0.551 4.889 4.340 -0.002 0.000 0.256 2 Q C -1.533 174.155 176.000 -0.519 0.000 0.972 2 Q CA -0.219 55.399 55.803 -0.310 0.000 0.889 2 Q CB 2.436 31.080 28.738 -0.157 0.000 1.281 2 Q HN 0.750 nan 8.270 nan 0.000 0.456 3 W N 0.638 121.906 121.300 -0.053 0.000 2.683 3 W HA 0.311 4.970 4.660 -0.001 0.000 0.329 3 W C 0.336 176.823 176.519 -0.053 0.000 1.037 3 W CA -0.582 56.726 57.345 -0.062 0.000 1.232 3 W CB 1.547 30.964 29.460 -0.072 0.000 1.390 3 W HN 0.535 nan 8.180 nan 0.000 0.465 4 S N 1.362 117.169 115.700 0.178 0.000 2.614 4 S HA 0.519 4.988 4.470 -0.002 0.000 0.265 4 S C 1.175 175.836 174.600 0.101 0.000 1.303 4 S CA -0.021 58.237 58.200 0.096 0.000 1.000 4 S CB 1.532 64.762 63.200 0.050 0.000 0.935 4 S HN 0.690 nan 8.310 nan 0.000 0.551 5 A N 1.150 124.003 122.820 0.056 0.000 1.908 5 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 5 A C 1.989 179.591 177.584 0.031 0.000 1.181 5 A CA 1.917 53.975 52.037 0.036 0.000 0.627 5 A CB -1.217 17.796 19.000 0.023 0.000 0.818 5 A HN 0.888 nan 8.150 nan 0.000 0.445 6 E N 0.294 120.514 120.200 0.033 0.000 2.051 6 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 6 E C 1.888 178.507 176.600 0.031 0.000 0.991 6 E CA 1.558 57.974 56.400 0.026 0.000 0.799 6 E CB -0.392 29.320 29.700 0.020 0.000 0.748 6 E HN 0.780 nan 8.360 nan 0.000 0.449 7 E N 0.814 121.051 120.200 0.063 0.000 2.051 7 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 7 E C 1.982 178.581 176.600 -0.001 0.000 0.991 7 E CA 1.191 57.642 56.400 0.085 0.000 0.799 7 E CB -0.106 29.754 29.700 0.266 0.000 0.748 7 E HN 0.147 nan 8.360 nan 0.000 0.449 8 K N 0.478 120.875 120.400 -0.005 0.000 2.063 8 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 8 K C 2.302 178.850 176.600 -0.086 0.000 1.048 8 K CA 1.389 57.607 56.287 -0.115 0.000 0.928 8 K CB -0.093 32.358 32.500 -0.081 0.000 0.713 8 K HN -0.043 nan 8.250 nan 0.000 0.442 9 Q N 0.944 120.728 119.800 -0.027 0.000 2.050 9 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 9 Q C 1.865 177.878 176.000 0.021 0.000 0.980 9 Q CA 1.434 57.237 55.803 -0.000 0.000 0.840 9 Q CB -0.198 28.547 28.738 0.011 0.000 0.898 9 Q HN 0.116 nan 8.270 nan 0.000 0.424 10 L N -0.110 121.125 121.223 0.020 0.000 2.056 10 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 10 L C 2.244 179.217 176.870 0.171 0.000 1.078 10 L CA 1.418 56.301 54.840 0.072 0.000 0.749 10 L CB -1.053 41.038 42.059 0.055 0.000 0.901 10 L HN 0.316 nan 8.230 nan 0.000 0.433 11 I N -0.783 119.774 120.570 -0.021 0.000 2.133 11 I HA -0.301 3.867 4.170 -0.002 0.000 0.238 11 I C 2.645 178.857 176.117 0.160 0.000 1.074 11 I CA 1.548 62.758 61.300 -0.150 0.000 1.342 11 I CB -0.398 37.218 38.000 -0.640 0.000 1.053 11 I HN 0.307 nan 8.210 nan 0.000 0.404 12 S N 0.768 116.498 115.700 0.050 0.000 2.383 12 S HA -0.092 4.376 4.470 -0.002 0.000 0.227 12 S C 2.190 176.911 174.600 0.201 0.000 1.026 12 S CA 1.020 59.300 58.200 0.132 0.000 0.981 12 S CB -1.249 61.974 63.200 0.038 0.000 0.818 12 S HN 0.474 nan 8.310 nan 0.000 0.472 13 G N 1.955 110.843 108.800 0.147 0.000 2.421 13 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.216 13 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.216 13 G C 1.451 176.418 174.900 0.112 0.000 1.171 13 G CA 0.846 46.014 45.100 0.112 0.000 0.775 13 G HN 0.423 nan 8.290 nan 0.000 0.543 14 L N -0.303 121.002 121.223 0.137 0.000 2.056 14 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 14 L C 2.493 179.428 176.870 0.109 0.000 1.078 14 L CA 1.478 56.288 54.840 -0.050 0.000 0.749 14 L CB -0.728 41.269 42.059 -0.104 0.000 0.901 14 L HN 0.552 nan 8.230 nan 0.000 0.433 15 W N 1.115 122.558 121.300 0.238 0.000 2.318 15 W HA -0.232 4.427 4.660 -0.002 0.000 0.313 15 W C 1.884 178.499 176.519 0.160 0.000 1.221 15 W CA 1.730 59.227 57.345 0.253 0.000 1.266 15 W CB -0.521 29.119 29.460 0.299 0.000 1.150 15 W HN 0.282 nan 8.180 nan 0.000 0.496 16 G N 0.676 109.531 108.800 0.093 0.000 2.462 16 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.220 16 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.220 16 G C 1.530 176.389 174.900 -0.068 0.000 1.121 16 G CA 0.981 46.069 45.100 -0.019 0.000 0.758 16 G HN 0.319 nan 8.290 nan 0.000 0.559 17 K N -0.418 119.993 120.400 0.019 0.000 2.393 17 K HA 0.221 4.540 4.320 -0.002 0.000 0.193 17 K C 0.298 176.971 176.600 0.121 0.000 1.026 17 K CA -0.370 55.992 56.287 0.125 0.000 1.064 17 K CB 0.794 33.503 32.500 0.349 0.000 0.833 17 K HN 0.114 nan 8.250 nan 0.000 0.521 18 V N 2.613 122.505 119.914 -0.036 0.000 2.529 18 V HA -0.054 4.065 4.120 -0.002 0.000 0.292 18 V C 0.126 176.041 176.094 -0.298 0.000 1.028 18 V CA -0.152 62.042 62.300 -0.176 0.000 1.074 18 V CB 0.569 32.136 31.823 -0.425 0.000 0.958 18 V HN 0.239 nan 8.190 nan 0.000 0.481 19 N N 4.127 122.691 118.700 -0.227 0.000 2.448 19 N HA 0.170 4.909 4.740 -0.002 0.000 0.250 19 N C 0.798 176.193 175.510 -0.191 0.000 1.136 19 N CA -0.312 52.630 53.050 -0.180 0.000 0.953 19 N CB 1.087 39.512 38.487 -0.104 0.000 1.251 19 N HN 0.456 nan 8.380 nan 0.000 0.502 20 V N 3.130 122.933 119.914 -0.186 0.000 2.307 20 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 20 V C 2.253 178.315 176.094 -0.054 0.000 1.045 20 V CA 2.124 64.354 62.300 -0.116 0.000 1.024 20 V CB -0.986 30.803 31.823 -0.058 0.000 0.651 20 V HN 0.784 nan 8.190 nan 0.000 0.449 21 A N 0.199 122.989 122.820 -0.049 0.000 1.865 21 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 21 A C 2.026 179.586 177.584 -0.041 0.000 1.191 21 A CA 2.217 54.235 52.037 -0.032 0.000 0.623 21 A CB -0.658 18.325 19.000 -0.030 0.000 0.826 21 A HN 0.544 nan 8.150 nan 0.000 0.444 22 D N -0.558 119.810 120.400 -0.052 0.000 2.091 22 D HA -0.086 4.553 4.640 -0.002 0.000 0.199 22 D C 2.138 178.389 176.300 -0.082 0.000 0.980 22 D CA 1.430 55.410 54.000 -0.034 0.000 0.831 22 D CB -0.758 40.054 40.800 0.021 0.000 0.987 22 D HN 0.431 nan 8.370 nan 0.000 0.460 23 C N 1.061 120.232 119.300 -0.214 0.000 2.413 23 C HA -0.034 4.425 4.460 -0.002 0.000 0.276 23 C C 2.780 177.674 174.990 -0.160 0.000 1.248 23 C CA 0.899 59.707 59.018 -0.350 0.000 1.742 23 C CB -1.261 26.186 27.740 -0.488 0.000 2.017 23 C HN 0.444 nan 8.230 nan 0.000 0.481 24 G N 0.723 109.474 108.800 -0.083 0.000 2.514 24 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.217 24 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.217 24 G C 1.914 176.804 174.900 -0.016 0.000 1.198 24 G CA 1.352 46.444 45.100 -0.013 0.000 0.780 24 G HN 0.630 nan 8.290 nan 0.000 0.565 25 A N 0.489 123.294 122.820 -0.025 0.000 1.908 25 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 25 A C 2.188 179.761 177.584 -0.019 0.000 1.181 25 A CA 2.150 54.176 52.037 -0.018 0.000 0.627 25 A CB -0.497 18.491 19.000 -0.021 0.000 0.818 25 A HN 0.483 nan 8.150 nan 0.000 0.445 26 E N -0.631 119.552 120.200 -0.029 0.000 2.077 26 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 26 E C 2.311 178.896 176.600 -0.026 0.000 0.989 26 E CA 0.966 57.352 56.400 -0.024 0.000 0.800 26 E CB -0.231 29.457 29.700 -0.019 0.000 0.746 26 E HN 0.618 nan 8.360 nan 0.000 0.452 27 A N 0.708 123.508 122.820 -0.034 0.000 1.898 27 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 27 A C 2.092 179.690 177.584 0.023 0.000 1.181 27 A CA 0.921 52.951 52.037 -0.012 0.000 0.620 27 A CB -0.511 18.475 19.000 -0.024 0.000 0.819 27 A HN 0.250 nan 8.150 nan 0.000 0.442 28 L N -0.155 121.081 121.223 0.022 0.000 2.017 28 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 28 L C 2.729 179.594 176.870 -0.007 0.000 1.073 28 L CA 2.134 56.986 54.840 0.020 0.000 0.745 28 L CB -0.874 41.193 42.059 0.013 0.000 0.894 28 L HN 0.358 nan 8.230 nan 0.000 0.432 29 A N -0.336 122.477 122.820 -0.012 0.000 1.873 29 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 29 A C 2.427 179.996 177.584 -0.025 0.000 1.193 29 A CA 2.150 54.176 52.037 -0.017 0.000 0.629 29 A CB -0.655 18.335 19.000 -0.016 0.000 0.826 29 A HN 0.495 nan 8.150 nan 0.000 0.447 30 R N -1.183 119.301 120.500 -0.026 0.000 2.105 30 R HA -0.140 4.199 4.340 -0.002 0.000 0.239 30 R C 2.132 178.398 176.300 -0.057 0.000 1.135 30 R CA 1.430 57.501 56.100 -0.049 0.000 0.967 30 R CB -0.576 29.700 30.300 -0.039 0.000 0.861 30 R HN 0.541 nan 8.270 nan 0.000 0.442 31 L N 1.002 122.233 121.223 0.012 0.000 2.012 31 L HA -0.171 4.167 4.340 -0.002 0.000 0.210 31 L C 1.880 178.751 176.870 0.001 0.000 1.073 31 L CA 1.745 56.633 54.840 0.080 0.000 0.748 31 L CB -0.301 41.843 42.059 0.141 0.000 0.891 31 L HN 0.143 nan 8.230 nan 0.000 0.431 32 L N -1.103 120.115 121.223 -0.010 0.000 2.141 32 L HA -0.194 4.144 4.340 -0.002 0.000 0.209 32 L C 2.414 179.246 176.870 -0.064 0.000 1.094 32 L CA 1.272 56.103 54.840 -0.016 0.000 0.763 32 L CB -0.437 41.626 42.059 0.007 0.000 0.908 32 L HN 0.330 nan 8.230 nan 0.000 0.437 33 I N -1.291 119.225 120.570 -0.089 0.000 2.296 33 I HA -0.151 4.018 4.170 -0.002 0.000 0.242 33 I C 2.332 178.338 176.117 -0.185 0.000 1.087 33 I CA 0.590 61.828 61.300 -0.102 0.000 1.393 33 I CB -0.121 37.832 38.000 -0.079 0.000 1.093 33 I HN -0.057 nan 8.210 nan 0.000 0.421 34 V N -0.172 119.553 119.914 -0.314 0.000 2.453 34 V HA -0.201 3.917 4.120 -0.002 0.000 0.247 34 V C 0.333 175.965 176.094 -0.769 0.000 1.048 34 V CA 1.377 63.339 62.300 -0.563 0.000 1.049 34 V CB -0.689 30.656 31.823 -0.797 0.000 0.672 34 V HN 0.319 nan 8.190 nan 0.000 0.457 35 Y N -0.315 119.780 120.300 -0.342 0.000 2.837 35 Y HA 0.415 4.964 4.550 -0.002 0.000 0.356 35 Y C -1.975 173.407 175.900 -0.864 0.000 1.035 35 Y CA -3.341 54.199 58.100 -0.933 0.000 1.165 35 Y CB 0.197 37.992 38.460 -1.107 0.000 1.147 35 Y HN 0.210 nan 8.280 nan 0.000 0.628 36 P HA -0.134 nan 4.420 nan 0.000 0.228 36 P C 1.174 178.502 177.300 0.046 0.000 1.151 36 P CA 1.177 64.243 63.100 -0.057 0.000 0.770 36 P CB -0.097 31.641 31.700 0.062 0.000 0.786 37 W N 0.226 121.620 121.300 0.158 0.000 2.465 37 W HA -0.084 4.575 4.660 -0.001 0.000 0.268 37 W C 1.506 178.121 176.519 0.160 0.000 1.242 37 W CA 1.437 58.852 57.345 0.116 0.000 1.248 37 W CB -2.442 27.079 29.460 0.102 0.000 1.118 37 W HN -0.070 nan 8.180 nan 0.000 0.587 38 T N -1.639 112.882 114.554 -0.055 0.000 3.051 38 T HA -0.145 4.204 4.350 -0.002 0.000 0.269 38 T C 1.529 176.458 174.700 0.381 0.000 1.127 38 T CA 1.437 63.708 62.100 0.284 0.000 1.107 38 T CB -0.485 68.469 68.868 0.143 0.000 0.898 38 T HN 0.462 nan 8.240 nan 0.000 0.517 39 Q N 0.480 120.403 119.800 0.206 0.000 2.226 39 Q HA -0.006 4.333 4.340 -0.002 0.000 0.204 39 Q C 2.486 178.557 176.000 0.119 0.000 0.975 39 Q CA 0.947 56.871 55.803 0.203 0.000 0.866 39 Q CB -0.231 28.578 28.738 0.118 0.000 0.915 39 Q HN 0.550 nan 8.270 nan 0.000 0.440 40 R N 0.157 120.648 120.500 -0.016 0.000 2.117 40 R HA -0.171 4.167 4.340 -0.002 0.000 0.243 40 R C 1.339 177.435 176.300 -0.339 0.000 1.143 40 R CA 1.427 57.395 56.100 -0.220 0.000 0.968 40 R CB -0.095 29.966 30.300 -0.399 0.000 0.863 40 R HN 0.206 nan 8.270 nan 0.000 0.444 41 F N -1.341 118.503 119.950 -0.177 0.000 2.748 41 F HA 0.022 4.548 4.527 -0.003 0.000 0.299 41 F C 0.629 175.954 175.800 -0.792 0.000 1.154 41 F CA 0.433 58.139 58.000 -0.489 0.000 1.446 41 F CB 0.251 38.849 39.000 -0.669 0.000 1.112 41 F HN -0.050 nan 8.300 nan 0.000 0.584 42 F N -1.021 118.851 119.950 -0.130 0.000 2.791 42 F HA 0.449 4.975 4.527 -0.002 0.000 0.308 42 F C 1.621 177.276 175.800 -0.242 0.000 1.138 42 F CA -0.612 57.130 58.000 -0.430 0.000 1.294 42 F CB -0.638 38.050 39.000 -0.520 0.000 0.975 42 F HN -0.074 nan 8.300 nan 0.000 0.512 43 A N 0.075 122.880 122.820 -0.026 0.000 1.972 43 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 43 A C 2.397 180.036 177.584 0.093 0.000 1.169 43 A CA 2.024 54.082 52.037 0.036 0.000 0.635 43 A CB -0.858 18.140 19.000 -0.004 0.000 0.810 43 A HN 0.391 nan 8.150 nan 0.000 0.446 44 S N -0.955 114.797 115.700 0.086 0.000 2.440 44 S HA -0.130 4.339 4.470 -0.002 0.000 0.238 44 S C 1.404 176.242 174.600 0.396 0.000 1.010 44 S CA 1.269 59.588 58.200 0.199 0.000 0.972 44 S CB -0.655 62.659 63.200 0.189 0.000 0.774 44 S HN 0.350 nan 8.310 nan 0.000 0.501 45 F N 2.582 122.597 119.950 0.109 0.000 2.661 45 F HA 0.375 4.901 4.527 -0.002 0.000 0.298 45 F C 2.112 177.950 175.800 0.063 0.000 1.137 45 F CA -0.362 57.694 58.000 0.092 0.000 1.454 45 F CB -0.910 38.159 39.000 0.114 0.000 1.103 45 F HN 0.512 nan 8.300 nan 0.000 0.577 46 G N 0.260 109.206 108.800 0.244 0.000 2.936 46 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.237 46 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.237 46 G C -0.183 174.789 174.900 0.119 0.000 1.403 46 G CA -0.184 45.000 45.100 0.140 0.000 1.011 46 G HN 0.265 nan 8.290 nan 0.000 0.568 47 N N 1.914 120.671 118.700 0.094 0.000 2.437 47 N HA 0.555 5.294 4.740 -0.002 0.000 0.243 47 N C 0.528 176.085 175.510 0.078 0.000 1.041 47 N CA -0.189 52.904 53.050 0.071 0.000 0.940 47 N CB 0.282 38.797 38.487 0.048 0.000 1.133 47 N HN 0.526 nan 8.380 nan 0.000 0.506 48 L N 2.248 123.518 121.223 0.079 0.000 3.289 48 L HA 0.166 4.504 4.340 -0.002 0.000 0.291 48 L C 1.470 178.372 176.870 0.053 0.000 1.279 48 L CA -0.141 54.744 54.840 0.075 0.000 1.025 48 L CB 0.161 42.280 42.059 0.101 0.000 1.413 48 L HN 0.438 nan 8.230 nan 0.000 0.593 49 S N -1.264 114.462 115.700 0.044 0.000 2.522 49 S HA 0.057 4.526 4.470 -0.002 0.000 0.227 49 S C 0.817 175.433 174.600 0.027 0.000 0.986 49 S CA 0.303 58.524 58.200 0.035 0.000 0.929 49 S CB -0.050 63.169 63.200 0.032 0.000 0.769 49 S HN 0.473 nan 8.310 nan 0.000 0.529 50 S N -0.746 114.968 115.700 0.022 0.000 2.596 50 S HA 0.591 5.060 4.470 -0.002 0.000 0.270 50 S C -2.933 171.672 174.600 0.008 0.000 1.155 50 S CA -1.264 56.944 58.200 0.014 0.000 0.827 50 S CB 1.209 64.415 63.200 0.010 0.000 1.130 50 S HN -0.075 nan 8.310 nan 0.000 0.467 51 P HA -0.071 nan 4.420 nan 0.000 0.215 51 P C 1.437 178.733 177.300 -0.006 0.000 1.157 51 P CA 2.009 65.104 63.100 -0.008 0.000 0.874 51 P CB -0.401 31.290 31.700 -0.015 0.000 0.790 52 T N -0.213 114.338 114.554 -0.004 0.000 2.635 52 T HA -0.221 4.128 4.350 -0.002 0.000 0.267 52 T C 1.937 176.637 174.700 0.000 0.000 1.040 52 T CA 1.929 64.027 62.100 -0.004 0.000 1.156 52 T CB -1.208 67.658 68.868 -0.003 0.000 0.863 52 T HN 0.070 nan 8.240 nan 0.000 0.430 53 A N 1.092 123.916 122.820 0.007 0.000 1.883 53 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 53 A C 2.345 179.939 177.584 0.016 0.000 1.186 53 A CA 1.510 53.555 52.037 0.013 0.000 0.624 53 A CB -0.926 18.086 19.000 0.021 0.000 0.822 53 A HN 0.531 nan 8.150 nan 0.000 0.444 54 I N -0.508 120.072 120.570 0.018 0.000 2.163 54 I HA -0.238 3.930 4.170 -0.002 0.000 0.243 54 I C 2.145 178.266 176.117 0.007 0.000 1.085 54 I CA 0.839 62.151 61.300 0.020 0.000 1.347 54 I CB -0.283 37.726 38.000 0.015 0.000 1.044 54 I HN 0.204 nan 8.210 nan 0.000 0.408 55 L N 0.436 121.658 121.223 -0.002 0.000 2.201 55 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 55 L C 2.430 179.294 176.870 -0.011 0.000 1.105 55 L CA 1.897 56.731 54.840 -0.009 0.000 0.775 55 L CB -1.937 40.114 42.059 -0.013 0.000 0.913 55 L HN 0.293 nan 8.230 nan 0.000 0.440 56 G N -1.395 107.401 108.800 -0.007 0.000 2.777 56 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.211 56 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.211 56 G C 0.776 175.668 174.900 -0.013 0.000 1.149 56 G CA -0.259 44.835 45.100 -0.010 0.000 0.785 56 G HN 0.418 nan 8.290 nan 0.000 0.536 57 N N 1.315 120.010 118.700 -0.009 0.000 2.438 57 N HA 0.159 4.898 4.740 -0.002 0.000 0.267 57 N C -0.908 174.571 175.510 -0.052 0.000 1.222 57 N CA -1.206 51.835 53.050 -0.016 0.000 0.930 57 N CB 1.727 40.223 38.487 0.015 0.000 1.083 57 N HN -0.078 nan 8.380 nan 0.000 0.476 58 P HA -0.146 nan 4.420 nan 0.000 0.221 58 P C 0.928 178.134 177.300 -0.157 0.000 1.150 58 P CA 1.281 64.329 63.100 -0.088 0.000 0.800 58 P CB 0.238 31.896 31.700 -0.071 0.000 0.787 59 M N -1.018 118.428 119.600 -0.256 0.000 2.236 59 M HA -0.071 4.407 4.480 -0.002 0.000 0.266 59 M C 2.172 178.074 176.300 -0.662 0.000 1.070 59 M CA 1.178 56.146 55.300 -0.554 0.000 1.137 59 M CB -0.718 31.410 32.600 -0.787 0.000 1.378 59 M HN -0.246 nan 8.290 nan 0.000 0.426 60 V N 0.701 120.413 119.914 -0.337 0.000 2.287 60 V HA -0.310 3.808 4.120 -0.002 0.000 0.248 60 V C 2.407 178.479 176.094 -0.036 0.000 1.053 60 V CA 1.897 64.168 62.300 -0.048 0.000 1.027 60 V CB -0.702 31.140 31.823 0.032 0.000 0.646 60 V HN 0.442 nan 8.190 nan 0.000 0.447 61 R N -0.154 120.308 120.500 -0.063 0.000 2.083 61 R HA -0.160 4.178 4.340 -0.002 0.000 0.237 61 R C 2.403 178.682 176.300 -0.035 0.000 1.137 61 R CA 1.656 57.732 56.100 -0.041 0.000 0.951 61 R CB -0.660 29.614 30.300 -0.043 0.000 0.851 61 R HN 0.553 nan 8.270 nan 0.000 0.434 62 A N 0.265 123.048 122.820 -0.060 0.000 1.897 62 A HA -0.196 4.123 4.320 -0.002 0.000 0.215 62 A C 1.941 179.542 177.584 0.029 0.000 1.181 62 A CA 1.594 53.613 52.037 -0.031 0.000 0.620 62 A CB -0.659 18.306 19.000 -0.059 0.000 0.821 62 A HN 0.377 nan 8.150 nan 0.000 0.443 63 H N -0.107 118.931 119.070 -0.053 0.000 2.353 63 H HA -0.034 4.521 4.556 -0.002 0.000 0.300 63 H C 2.185 177.577 175.328 0.105 0.000 1.090 63 H CA 1.817 57.921 56.048 0.093 0.000 1.327 63 H CB -0.678 29.259 29.762 0.292 0.000 1.383 63 H HN 0.334 nan 8.280 nan 0.000 0.508 64 G N 0.621 109.420 108.800 -0.001 0.000 2.513 64 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.219 64 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.219 64 G C 1.749 176.637 174.900 -0.021 0.000 1.160 64 G CA 1.163 46.246 45.100 -0.029 0.000 0.767 64 G HN 0.489 nan 8.290 nan 0.000 0.571 65 K N 0.488 120.883 120.400 -0.007 0.000 2.063 65 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 65 K C 2.548 179.172 176.600 0.041 0.000 1.048 65 K CA 1.567 57.866 56.287 0.021 0.000 0.928 65 K CB -0.170 32.339 32.500 0.015 0.000 0.713 65 K HN 0.282 nan 8.250 nan 0.000 0.442 66 K N 0.084 120.486 120.400 0.003 0.000 2.057 66 K HA -0.101 4.217 4.320 -0.002 0.000 0.207 66 K C 2.018 178.625 176.600 0.012 0.000 1.049 66 K CA 1.414 57.710 56.287 0.015 0.000 0.931 66 K CB -0.079 32.434 32.500 0.023 0.000 0.714 66 K HN -0.025 nan 8.250 nan 0.000 0.440 67 V N 1.576 121.445 119.914 -0.076 0.000 2.287 67 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 67 V C 2.170 178.418 176.094 0.257 0.000 1.053 67 V CA 1.550 63.868 62.300 0.031 0.000 1.027 67 V CB -0.380 31.447 31.823 0.007 0.000 0.646 67 V HN 0.250 nan 8.190 nan 0.000 0.447 68 L N -0.191 121.199 121.223 0.279 0.000 2.156 68 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 68 L C 2.474 179.629 176.870 0.475 0.000 1.095 68 L CA 2.154 57.258 54.840 0.440 0.000 0.770 68 L CB -0.942 41.292 42.059 0.292 0.000 0.914 68 L HN 0.345 nan 8.230 nan 0.000 0.439 69 T N -1.581 113.160 114.554 0.311 0.000 2.759 69 T HA -0.212 4.137 4.350 -0.002 0.000 0.269 69 T C 2.110 176.920 174.700 0.184 0.000 1.042 69 T CA 1.600 63.867 62.100 0.279 0.000 1.140 69 T CB -0.309 68.654 68.868 0.158 0.000 0.864 69 T HN 0.434 nan 8.240 nan 0.000 0.455 70 S N 0.221 116.003 115.700 0.137 0.000 2.355 70 S HA -0.062 4.406 4.470 -0.002 0.000 0.222 70 S C 1.719 176.394 174.600 0.126 0.000 1.031 70 S CA 0.900 59.125 58.200 0.042 0.000 0.993 70 S CB -0.570 62.639 63.200 0.017 0.000 0.859 70 S HN 0.435 nan 8.310 nan 0.000 0.453 71 F N 1.909 121.963 119.950 0.173 0.000 2.154 71 F HA -0.007 4.519 4.527 -0.003 0.000 0.301 71 F C 2.579 178.249 175.800 -0.217 0.000 1.087 71 F CA 1.172 59.218 58.000 0.076 0.000 1.274 71 F CB -0.984 38.087 39.000 0.117 0.000 1.009 71 F HN 0.382 nan 8.300 nan 0.000 0.485 72 G N -0.865 107.797 108.800 -0.230 0.000 2.443 72 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.219 72 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.219 72 G C 1.387 176.053 174.900 -0.390 0.000 1.131 72 G CA 0.901 45.503 45.100 -0.830 0.000 0.775 72 G HN 0.235 nan 8.290 nan 0.000 0.547 73 D N 1.011 121.314 120.400 -0.162 0.000 2.144 73 D HA -0.033 4.606 4.640 -0.002 0.000 0.200 73 D C 2.790 179.011 176.300 -0.130 0.000 0.978 73 D CA 1.092 54.997 54.000 -0.158 0.000 0.833 73 D CB -0.190 40.472 40.800 -0.231 0.000 0.961 73 D HN 0.314 nan 8.370 nan 0.000 0.470 74 A N 0.790 123.603 122.820 -0.012 0.000 1.855 74 A HA -0.131 4.187 4.320 -0.002 0.000 0.215 74 A C 2.575 180.027 177.584 -0.219 0.000 1.191 74 A CA 1.194 53.246 52.037 0.026 0.000 0.613 74 A CB -0.878 18.191 19.000 0.115 0.000 0.829 74 A HN 0.113 nan 8.150 nan 0.000 0.442 75 V N 0.446 120.140 119.914 -0.368 0.000 2.250 75 V HA -0.370 3.749 4.120 -0.002 0.000 0.250 75 V C 2.468 178.338 176.094 -0.373 0.000 1.060 75 V CA 2.645 64.646 62.300 -0.498 0.000 1.030 75 V CB -0.778 30.563 31.823 -0.804 0.000 0.643 75 V HN 0.595 nan 8.190 nan 0.000 0.445 76 K N -0.333 119.880 120.400 -0.311 0.000 2.211 76 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 76 K C 0.939 177.446 176.600 -0.156 0.000 1.050 76 K CA 0.944 57.117 56.287 -0.191 0.000 0.945 76 K CB -0.035 32.386 32.500 -0.130 0.000 0.732 76 K HN 0.306 nan 8.250 nan 0.000 0.451 77 N N 0.694 119.296 118.700 -0.162 0.000 2.752 77 N HA 0.078 4.817 4.740 -0.002 0.000 0.260 77 N C 0.001 175.430 175.510 -0.136 0.000 1.562 77 N CA -0.069 52.906 53.050 -0.126 0.000 0.788 77 N CB 0.777 39.212 38.487 -0.086 0.000 1.192 77 N HN -0.063 nan 8.380 nan 0.000 0.503 78 L N 0.801 121.885 121.223 -0.232 0.000 2.083 78 L HA -0.014 4.325 4.340 -0.002 0.000 0.209 78 L C 1.352 178.147 176.870 -0.126 0.000 1.083 78 L CA 1.718 56.345 54.840 -0.356 0.000 0.752 78 L CB 0.132 41.746 42.059 -0.741 0.000 0.899 78 L HN 0.331 nan 8.230 nan 0.000 0.433 79 D N -1.491 118.887 120.400 -0.037 0.000 2.323 79 D HA -0.087 4.551 4.640 -0.002 0.000 0.209 79 D C 0.911 177.254 176.300 0.071 0.000 0.973 79 D CA 0.533 54.587 54.000 0.090 0.000 0.874 79 D CB -0.044 40.802 40.800 0.077 0.000 0.930 79 D HN 0.253 nan 8.370 nan 0.000 0.521 80 N N 0.437 119.155 118.700 0.030 0.000 2.320 80 N HA 0.153 4.891 4.740 -0.002 0.000 0.237 80 N C 1.291 176.836 175.510 0.059 0.000 1.129 80 N CA -0.106 52.963 53.050 0.032 0.000 0.854 80 N CB -0.031 38.455 38.487 -0.001 0.000 1.083 80 N HN 0.074 nan 8.380 nan 0.000 0.504 81 I N 0.002 120.635 120.570 0.106 0.000 2.179 81 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 81 I C 2.434 178.694 176.117 0.239 0.000 1.088 81 I CA 0.962 62.381 61.300 0.199 0.000 1.357 81 I CB -0.116 37.981 38.000 0.162 0.000 1.051 81 I HN 0.296 nan 8.210 nan 0.000 0.409 82 K N 1.363 121.854 120.400 0.152 0.000 2.034 82 K HA -0.265 4.054 4.320 -0.002 0.000 0.214 82 K C 1.791 178.453 176.600 0.104 0.000 1.051 82 K CA 2.155 58.518 56.287 0.127 0.000 0.931 82 K CB -0.273 32.288 32.500 0.101 0.000 0.715 82 K HN 0.371 nan 8.250 nan 0.000 0.446 83 N N 0.069 118.807 118.700 0.065 0.000 2.188 83 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 83 N C 1.760 177.255 175.510 -0.025 0.000 1.018 83 N CA 1.687 54.749 53.050 0.019 0.000 0.858 83 N CB -0.485 38.004 38.487 0.004 0.000 0.989 83 N HN 0.305 nan 8.380 nan 0.000 0.426 84 T N 0.539 115.065 114.554 -0.046 0.000 2.737 84 T HA -0.103 4.246 4.350 -0.002 0.000 0.269 84 T C 1.218 175.677 174.700 -0.401 0.000 1.040 84 T CA 1.121 63.084 62.100 -0.229 0.000 1.142 84 T CB -0.223 68.477 68.868 -0.281 0.000 0.861 84 T HN 0.193 nan 8.240 nan 0.000 0.456 85 F N 0.229 120.124 119.950 -0.090 0.000 2.664 85 F HA 0.516 5.042 4.527 -0.002 0.000 0.303 85 F C 2.003 177.742 175.800 -0.103 0.000 1.092 85 F CA -0.541 57.384 58.000 -0.125 0.000 1.305 85 F CB -0.255 38.644 39.000 -0.169 0.000 1.054 85 F HN 0.074 nan 8.300 nan 0.000 0.565 86 A N 0.086 122.917 122.820 0.020 0.000 1.858 86 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 86 A C 2.273 179.850 177.584 -0.010 0.000 1.190 86 A CA 1.462 53.503 52.037 0.007 0.000 0.617 86 A CB -0.434 18.564 19.000 -0.003 0.000 0.827 86 A HN 0.287 nan 8.150 nan 0.000 0.443 87 Q N -0.125 119.657 119.800 -0.030 0.000 2.084 87 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 87 Q C 2.206 178.209 176.000 0.004 0.000 0.978 87 Q CA 1.324 57.112 55.803 -0.024 0.000 0.844 87 Q CB -0.587 28.128 28.738 -0.038 0.000 0.898 87 Q HN 0.701 nan 8.270 nan 0.000 0.426 88 L N 0.547 121.777 121.223 0.012 0.000 2.083 88 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 88 L C 2.700 179.639 176.870 0.115 0.000 1.083 88 L CA 0.986 55.885 54.840 0.098 0.000 0.752 88 L CB -0.460 41.635 42.059 0.060 0.000 0.899 88 L HN 0.194 nan 8.230 nan 0.000 0.433 89 S N -0.149 115.564 115.700 0.021 0.000 2.356 89 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 89 S C 1.813 176.397 174.600 -0.026 0.000 1.032 89 S CA 1.587 59.781 58.200 -0.011 0.000 1.005 89 S CB -0.115 63.073 63.200 -0.020 0.000 0.867 89 S HN 0.516 nan 8.310 nan 0.000 0.449 90 E N 0.773 120.954 120.200 -0.032 0.000 2.085 90 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 90 E C 2.172 178.729 176.600 -0.070 0.000 0.994 90 E CA 1.335 57.696 56.400 -0.065 0.000 0.801 90 E CB -0.492 29.178 29.700 -0.049 0.000 0.743 90 E HN 0.471 nan 8.360 nan 0.000 0.453 91 L N 1.146 122.356 121.223 -0.022 0.000 1.970 91 L HA -0.199 4.139 4.340 -0.002 0.000 0.212 91 L C 2.229 179.034 176.870 -0.108 0.000 1.071 91 L CA 2.112 56.913 54.840 -0.065 0.000 0.751 91 L CB -0.515 41.520 42.059 -0.040 0.000 0.889 91 L HN 0.027 nan 8.230 nan 0.000 0.432 92 H N -1.626 117.404 119.070 -0.066 0.000 2.423 92 H HA -0.075 4.480 4.556 -0.002 0.000 0.297 92 H C 2.116 177.437 175.328 -0.011 0.000 1.075 92 H CA 1.684 57.734 56.048 0.003 0.000 1.342 92 H CB -0.435 29.395 29.762 0.113 0.000 1.395 92 H HN 0.437 nan 8.280 nan 0.000 0.530 93 C N -0.219 119.047 119.300 -0.057 0.000 2.823 93 C HA -0.013 4.446 4.460 -0.002 0.000 0.284 93 C C 2.330 177.136 174.990 -0.306 0.000 1.358 93 C CA 0.360 59.101 59.018 -0.462 0.000 1.697 93 C CB -0.198 26.997 27.740 -0.908 0.000 2.137 93 C HN 0.560 nan 8.230 nan 0.000 0.564 94 D N 0.671 120.922 120.400 -0.250 0.000 2.144 94 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 94 D C 2.047 178.173 176.300 -0.290 0.000 0.978 94 D CA 1.251 55.146 54.000 -0.176 0.000 0.833 94 D CB -0.322 40.411 40.800 -0.110 0.000 0.961 94 D HN 0.541 nan 8.370 nan 0.000 0.470 95 K N -0.049 120.161 120.400 -0.317 0.000 2.190 95 K HA 0.117 4.436 4.320 -0.002 0.000 0.202 95 K C 2.054 178.353 176.600 -0.502 0.000 1.045 95 K CA 0.096 56.177 56.287 -0.343 0.000 0.976 95 K CB 0.282 32.669 32.500 -0.187 0.000 0.849 95 K HN 0.014 nan 8.250 nan 0.000 0.468 96 L N 0.012 121.002 121.223 -0.388 0.000 2.416 96 L HA 0.076 4.415 4.340 -0.002 0.000 0.216 96 L C -0.167 176.676 176.870 -0.044 0.000 1.098 96 L CA 0.059 54.770 54.840 -0.215 0.000 0.840 96 L CB -0.105 41.821 42.059 -0.221 0.000 0.981 96 L HN 0.328 nan 8.230 nan 0.000 0.462 97 H N -0.952 118.189 119.070 0.119 0.000 2.756 97 H HA -0.101 4.454 4.556 -0.002 0.000 0.315 97 H C -0.284 175.193 175.328 0.248 0.000 1.210 97 H CA 0.079 56.252 56.048 0.208 0.000 1.150 97 H CB -2.192 27.678 29.762 0.180 0.000 1.463 97 H HN 0.044 nan 8.280 nan 0.000 0.427 98 V N 1.159 121.199 119.914 0.209 0.000 2.455 98 V HA 0.012 4.131 4.120 -0.002 0.000 0.273 98 V C 1.119 177.186 176.094 -0.045 0.000 1.045 98 V CA -0.224 62.047 62.300 -0.048 0.000 0.976 98 V CB 1.312 33.044 31.823 -0.152 0.000 0.993 98 V HN 0.381 nan 8.190 nan 0.000 0.475 99 D N 6.909 127.267 120.400 -0.070 0.000 2.487 99 D HA 0.080 4.719 4.640 -0.002 0.000 0.243 99 D C -1.495 174.477 176.300 -0.547 0.000 1.154 99 D CA -0.895 52.950 54.000 -0.259 0.000 0.876 99 D CB 1.360 42.078 40.800 -0.137 0.000 1.161 99 D HN 0.301 nan 8.370 nan 0.000 0.478 100 P HA -0.148 nan 4.420 nan 0.000 0.223 100 P C 0.860 177.883 177.300 -0.462 0.000 1.144 100 P CA 0.643 63.160 63.100 -0.971 0.000 0.783 100 P CB 0.197 31.645 31.700 -0.419 0.000 0.771 101 E N 0.420 120.462 120.200 -0.264 0.000 2.160 101 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 101 E C 1.648 178.222 176.600 -0.043 0.000 0.991 101 E CA 1.418 57.757 56.400 -0.102 0.000 0.810 101 E CB -0.952 28.707 29.700 -0.067 0.000 0.742 101 E HN 0.193 nan 8.360 nan 0.000 0.466 102 N N -0.343 118.319 118.700 -0.064 0.000 2.244 102 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 102 N C 1.452 177.077 175.510 0.193 0.000 1.016 102 N CA 0.892 53.980 53.050 0.062 0.000 0.866 102 N CB -0.322 38.223 38.487 0.096 0.000 0.980 102 N HN 0.218 nan 8.380 nan 0.000 0.430 103 F N 1.935 121.926 119.950 0.069 0.000 2.126 103 F HA -0.066 4.460 4.527 -0.002 0.000 0.299 103 F C 2.503 178.357 175.800 0.090 0.000 1.096 103 F CA 0.636 58.679 58.000 0.071 0.000 1.255 103 F CB -1.036 37.988 39.000 0.039 0.000 0.997 103 F HN 0.052 nan 8.300 nan 0.000 0.479 104 R N 1.396 122.041 120.500 0.242 0.000 2.081 104 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 104 R C 2.181 178.562 176.300 0.134 0.000 1.131 104 R CA 1.404 57.603 56.100 0.165 0.000 0.960 104 R CB -0.868 29.494 30.300 0.104 0.000 0.856 104 R HN 0.334 nan 8.270 nan 0.000 0.436 105 L N 0.856 122.126 121.223 0.077 0.000 2.046 105 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 105 L C 2.605 179.563 176.870 0.147 0.000 1.077 105 L CA 0.675 55.524 54.840 0.015 0.000 0.747 105 L CB -0.565 41.325 42.059 -0.281 0.000 0.896 105 L HN 0.193 nan 8.230 nan 0.000 0.432 106 L N 0.441 121.778 121.223 0.189 0.000 2.017 106 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 106 L C 2.373 179.356 176.870 0.189 0.000 1.073 106 L CA 2.169 57.141 54.840 0.221 0.000 0.745 106 L CB -1.237 40.990 42.059 0.279 0.000 0.894 106 L HN 0.122 nan 8.230 nan 0.000 0.432 107 G N -1.033 107.893 108.800 0.210 0.000 2.446 107 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 107 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 107 G C 1.255 176.225 174.900 0.118 0.000 1.168 107 G CA 0.897 46.092 45.100 0.159 0.000 0.771 107 G HN 0.432 nan 8.290 nan 0.000 0.551 108 D N 0.676 121.159 120.400 0.139 0.000 2.133 108 D HA -0.136 4.503 4.640 -0.002 0.000 0.195 108 D C 2.508 178.877 176.300 0.116 0.000 0.997 108 D CA 0.631 54.712 54.000 0.135 0.000 0.840 108 D CB -0.172 40.717 40.800 0.149 0.000 0.947 108 D HN 0.232 nan 8.370 nan 0.000 0.452 109 I N 0.257 120.904 120.570 0.128 0.000 2.226 109 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 109 I C 2.408 178.532 176.117 0.012 0.000 1.100 109 I CA 0.594 61.947 61.300 0.088 0.000 1.374 109 I CB -0.899 37.170 38.000 0.116 0.000 1.057 109 I HN 0.081 nan 8.210 nan 0.000 0.413 110 L N 1.092 122.309 121.223 -0.011 0.000 2.046 110 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 110 L C 2.389 179.184 176.870 -0.124 0.000 1.077 110 L CA 1.715 56.492 54.840 -0.105 0.000 0.747 110 L CB -0.553 41.378 42.059 -0.213 0.000 0.896 110 L HN 0.017 nan 8.230 nan 0.000 0.432 111 I N -0.048 120.503 120.570 -0.033 0.000 2.194 111 I HA -0.336 3.832 4.170 -0.002 0.000 0.246 111 I C 2.625 178.660 176.117 -0.137 0.000 1.093 111 I CA 1.734 63.034 61.300 0.000 0.000 1.355 111 I CB -1.142 36.964 38.000 0.177 0.000 1.046 111 I HN 0.309 nan 8.210 nan 0.000 0.413 112 I N -0.008 120.524 120.570 -0.064 0.000 2.286 112 I HA -0.244 3.924 4.170 -0.002 0.000 0.248 112 I C 2.526 178.560 176.117 -0.138 0.000 1.115 112 I CA 0.908 62.162 61.300 -0.078 0.000 1.392 112 I CB -0.310 37.682 38.000 -0.013 0.000 1.065 112 I HN -0.017 nan 8.210 nan 0.000 0.418 113 V N 0.855 120.683 119.914 -0.144 0.000 2.427 113 V HA -0.242 3.876 4.120 -0.002 0.000 0.248 113 V C 2.332 178.282 176.094 -0.239 0.000 1.051 113 V CA 1.536 63.745 62.300 -0.151 0.000 1.048 113 V CB -0.441 31.272 31.823 -0.184 0.000 0.666 113 V HN 0.367 nan 8.190 nan 0.000 0.456 114 L N 0.095 121.088 121.223 -0.383 0.000 2.056 114 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 114 L C 2.768 179.256 176.870 -0.637 0.000 1.078 114 L CA 1.487 56.031 54.840 -0.493 0.000 0.749 114 L CB -0.846 40.801 42.059 -0.686 0.000 0.901 114 L HN 0.361 nan 8.230 nan 0.000 0.433 115 A N 0.202 122.504 122.820 -0.863 0.000 1.908 115 A HA -0.210 4.108 4.320 -0.002 0.000 0.218 115 A C 2.508 179.989 177.584 -0.173 0.000 1.181 115 A CA 1.951 53.657 52.037 -0.552 0.000 0.627 115 A CB -0.661 18.180 19.000 -0.265 0.000 0.818 115 A HN 0.419 nan 8.150 nan 0.000 0.445 116 A N -1.470 121.275 122.820 -0.125 0.000 1.929 116 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 116 A C 1.963 179.472 177.584 -0.124 0.000 1.176 116 A CA 1.726 53.717 52.037 -0.077 0.000 0.628 116 A CB -0.723 18.250 19.000 -0.045 0.000 0.816 116 A HN 0.623 nan 8.150 nan 0.000 0.444 117 H N -2.470 116.430 119.070 -0.283 0.000 2.462 117 H HA 0.097 4.652 4.556 -0.002 0.000 0.292 117 H C 0.989 175.956 175.328 -0.602 0.000 1.049 117 H CA 1.623 57.400 56.048 -0.453 0.000 1.334 117 H CB -0.041 29.376 29.762 -0.575 0.000 1.404 117 H HN 0.550 nan 8.280 nan 0.000 0.544 118 F N -0.446 119.472 119.950 -0.053 0.000 2.717 118 F HA 0.059 4.585 4.527 -0.002 0.000 0.297 118 F C 1.530 177.341 175.800 0.018 0.000 1.113 118 F CA 0.685 58.676 58.000 -0.015 0.000 1.319 118 F CB 0.008 39.019 39.000 0.019 0.000 1.097 118 F HN 0.179 nan 8.300 nan 0.000 0.595 119 T N -0.790 113.843 114.554 0.131 0.000 13.920 119 T HA -0.464 3.885 4.350 -0.002 0.000 0.417 119 T C 1.480 176.283 174.700 0.171 0.000 1.442 119 T CA 1.642 63.804 62.100 0.104 0.000 2.330 119 T CB -1.043 67.847 68.868 0.038 0.000 2.759 119 T HN 0.282 nan 8.240 nan 0.000 0.364 120 K N 1.588 122.064 120.400 0.127 0.000 2.365 120 K HA 0.056 4.375 4.320 -0.002 0.000 0.199 120 K C 2.541 179.220 176.600 0.132 0.000 1.045 120 K CA 1.211 57.568 56.287 0.117 0.000 0.962 120 K CB -0.234 32.310 32.500 0.074 0.000 0.759 120 K HN 0.672 nan 8.250 nan 0.000 0.469 121 E N 0.235 120.536 120.200 0.168 0.000 2.333 121 E HA -0.143 4.206 4.350 -0.002 0.000 0.198 121 E C -0.184 176.506 176.600 0.150 0.000 1.007 121 E CA 0.329 56.820 56.400 0.152 0.000 0.845 121 E CB 0.095 29.919 29.700 0.205 0.000 0.766 121 E HN 0.099 nan 8.360 nan 0.000 0.507 122 F N 2.547 122.526 119.950 0.048 0.000 2.659 122 F HA 0.051 4.577 4.527 -0.002 0.000 0.360 122 F C 0.400 176.216 175.800 0.027 0.000 1.218 122 F CA -0.249 57.754 58.000 0.006 0.000 1.317 122 F CB -0.539 38.485 39.000 0.040 0.000 1.697 122 F HN -0.184 nan 8.300 nan 0.000 0.637 123 T N 1.313 115.801 114.554 -0.111 0.000 2.748 123 T HA 0.125 4.474 4.350 -0.002 0.000 0.304 123 T C -1.509 173.102 174.700 -0.148 0.000 1.041 123 T CA -1.242 60.812 62.100 -0.077 0.000 1.033 123 T CB 0.806 69.645 68.868 -0.049 0.000 0.995 123 T HN 0.168 nan 8.240 nan 0.000 0.536 124 P HA -0.080 nan 4.420 nan 0.000 0.216 124 P C 1.318 178.568 177.300 -0.083 0.000 1.153 124 P CA 1.080 64.145 63.100 -0.058 0.000 0.858 124 P CB 0.012 31.703 31.700 -0.015 0.000 0.789 125 E N -1.316 118.842 120.200 -0.071 0.000 2.106 125 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 125 E C 2.137 178.690 176.600 -0.078 0.000 0.984 125 E CA 0.866 57.234 56.400 -0.053 0.000 0.806 125 E CB -1.509 28.172 29.700 -0.032 0.000 0.750 125 E HN 0.227 nan 8.360 nan 0.000 0.458 126 C N 0.634 119.841 119.300 -0.155 0.000 2.453 126 C HA -0.141 4.318 4.460 -0.002 0.000 0.277 126 C C 2.721 177.529 174.990 -0.304 0.000 1.262 126 C CA 1.386 60.284 59.018 -0.200 0.000 1.718 126 C CB -0.872 26.658 27.740 -0.350 0.000 2.031 126 C HN 0.537 nan 8.230 nan 0.000 0.480 127 Q N 0.467 119.896 119.800 -0.617 0.000 2.077 127 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 127 Q C 2.281 178.278 176.000 -0.005 0.000 0.989 127 Q CA 2.401 57.981 55.803 -0.371 0.000 0.853 127 Q CB -0.378 28.261 28.738 -0.166 0.000 0.907 127 Q HN 0.724 nan 8.270 nan 0.000 0.418 128 A N 0.685 123.493 122.820 -0.020 0.000 1.908 128 A HA -0.151 4.167 4.320 -0.002 0.000 0.218 128 A C 2.283 179.897 177.584 0.050 0.000 1.181 128 A CA 1.911 53.962 52.037 0.023 0.000 0.627 128 A CB -1.027 17.972 19.000 -0.002 0.000 0.818 128 A HN 0.609 nan 8.150 nan 0.000 0.445 129 A N -1.939 120.910 122.820 0.049 0.000 1.929 129 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 129 A C 1.941 179.539 177.584 0.023 0.000 1.176 129 A CA 1.265 53.334 52.037 0.053 0.000 0.628 129 A CB -0.740 18.264 19.000 0.007 0.000 0.816 129 A HN 0.722 nan 8.150 nan 0.000 0.444 130 W N -0.570 120.761 121.300 0.052 0.000 2.453 130 W HA -0.022 4.636 4.660 -0.002 0.000 0.289 130 W C 2.485 179.083 176.519 0.131 0.000 1.215 130 W CA 1.336 58.748 57.345 0.111 0.000 1.297 130 W CB -0.124 29.446 29.460 0.183 0.000 1.113 130 W HN 0.422 nan 8.180 nan 0.000 0.551 131 Q N 1.340 121.321 119.800 0.301 0.000 2.124 131 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 131 Q C 2.044 178.139 176.000 0.157 0.000 0.977 131 Q CA 2.079 58.013 55.803 0.217 0.000 0.850 131 Q CB -0.396 28.440 28.738 0.164 0.000 0.901 131 Q HN 0.261 nan 8.270 nan 0.000 0.429 132 K N -0.632 119.842 120.400 0.123 0.000 2.026 132 K HA -0.169 4.149 4.320 -0.002 0.000 0.208 132 K C 1.964 178.668 176.600 0.174 0.000 1.048 132 K CA 1.382 57.717 56.287 0.079 0.000 0.929 132 K CB -0.383 32.123 32.500 0.010 0.000 0.713 132 K HN 0.303 nan 8.250 nan 0.000 0.439 133 L N 1.211 122.577 121.223 0.239 0.000 2.042 133 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 133 L C 2.188 179.165 176.870 0.179 0.000 1.076 133 L CA 1.844 56.810 54.840 0.210 0.000 0.749 133 L CB -0.499 41.470 42.059 -0.150 0.000 0.893 133 L HN 0.245 nan 8.230 nan 0.000 0.432 134 V N -1.926 118.112 119.914 0.207 0.000 2.515 134 V HA -0.207 3.912 4.120 -0.002 0.000 0.250 134 V C 2.653 178.862 176.094 0.191 0.000 1.058 134 V CA 1.879 64.339 62.300 0.266 0.000 1.064 134 V CB -1.112 30.851 31.823 0.235 0.000 0.675 134 V HN 0.619 nan 8.190 nan 0.000 0.461 135 R N 1.166 121.755 120.500 0.148 0.000 2.073 135 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 135 R C 2.387 178.745 176.300 0.097 0.000 1.134 135 R CA 2.193 58.360 56.100 0.112 0.000 0.952 135 R CB -0.488 29.854 30.300 0.069 0.000 0.850 135 R HN 0.651 nan 8.270 nan 0.000 0.433 136 V N -1.405 118.560 119.914 0.085 0.000 2.427 136 V HA -0.103 4.016 4.120 -0.002 0.000 0.248 136 V C 2.087 178.194 176.094 0.022 0.000 1.051 136 V CA 1.562 63.910 62.300 0.079 0.000 1.048 136 V CB -0.431 31.473 31.823 0.136 0.000 0.666 136 V HN 0.132 nan 8.190 nan 0.000 0.456 137 V N 1.320 121.196 119.914 -0.063 0.000 2.295 137 V HA -0.173 3.945 4.120 -0.002 0.000 0.246 137 V C 3.177 179.051 176.094 -0.367 0.000 1.049 137 V CA 2.337 64.399 62.300 -0.395 0.000 1.024 137 V CB -1.385 30.139 31.823 -0.498 0.000 0.648 137 V HN 0.685 nan 8.190 nan 0.000 0.447 138 A N -1.194 121.566 122.820 -0.101 0.000 1.972 138 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 138 A C 2.247 179.908 177.584 0.127 0.000 1.169 138 A CA 1.916 53.967 52.037 0.023 0.000 0.635 138 A CB -0.815 18.315 19.000 0.217 0.000 0.810 138 A HN 0.714 nan 8.150 nan 0.000 0.446 139 H N -0.212 118.876 119.070 0.030 0.000 2.363 139 H HA 0.018 4.572 4.556 -0.003 0.000 0.301 139 H C 2.300 177.660 175.328 0.053 0.000 1.074 139 H CA 1.436 57.523 56.048 0.064 0.000 1.354 139 H CB -0.093 29.686 29.762 0.028 0.000 1.397 139 H HN 0.417 nan 8.280 nan 0.000 0.516 140 A N 1.078 123.913 122.820 0.025 0.000 1.933 140 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 140 A C 2.389 179.937 177.584 -0.060 0.000 1.175 140 A CA 1.273 53.300 52.037 -0.017 0.000 0.628 140 A CB -0.702 18.288 19.000 -0.017 0.000 0.814 140 A HN 0.399 nan 8.150 nan 0.000 0.444 141 L N -1.124 119.995 121.223 -0.174 0.000 2.478 141 L HA 0.191 4.530 4.340 -0.002 0.000 0.223 141 L C 2.181 179.075 176.870 0.040 0.000 1.140 141 L CA 1.396 56.076 54.840 -0.267 0.000 0.842 141 L CB -0.264 41.305 42.059 -0.818 0.000 0.953 141 L HN 0.310 nan 8.230 nan 0.000 0.452 142 A N -1.660 121.292 122.820 0.221 0.000 2.345 142 A HA 0.114 4.433 4.320 -0.002 0.000 0.225 142 A C 2.158 179.900 177.584 0.264 0.000 1.243 142 A CA -0.135 52.167 52.037 0.441 0.000 0.875 142 A CB -0.390 18.887 19.000 0.462 0.000 0.929 142 A HN 0.313 nan 8.150 nan 0.000 0.502 143 R N -0.091 120.463 120.500 0.090 0.000 2.096 143 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 143 R C 1.287 177.626 176.300 0.065 0.000 1.127 143 R CA 1.446 57.586 56.100 0.066 0.000 0.968 143 R CB -0.062 30.249 30.300 0.017 0.000 0.861 143 R HN 0.216 nan 8.270 nan 0.000 0.440 144 K N -0.785 119.600 120.400 -0.024 0.000 2.504 144 K HA -0.074 4.245 4.320 -0.002 0.000 0.195 144 K C 0.875 177.368 176.600 -0.180 0.000 1.036 144 K CA 0.748 56.972 56.287 -0.105 0.000 0.984 144 K CB 0.070 32.476 32.500 -0.157 0.000 0.788 144 K HN 0.197 nan 8.250 nan 0.000 0.488 145 Y N -0.252 119.968 120.300 -0.133 0.000 2.544 145 Y HA 0.043 4.592 4.550 -0.002 0.000 0.286 145 Y C 0.652 176.200 175.900 -0.587 0.000 1.141 145 Y CA 0.377 58.259 58.100 -0.363 0.000 1.299 145 Y CB 0.200 38.361 38.460 -0.499 0.000 1.030 145 Y HN 0.071 nan 8.280 nan 0.000 0.543 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.076 0.000 1.023 146 H CB 0.000 29.795 29.762 0.055 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496