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 1sct_1_G DATA FIRST_RESID 1 DATA SEQUENCE VDAAVAKVCG SEAIKANLRR SWGVLSADIE ATGLMLMSNL FTLRPDTKTY DATA SEQUENCE FTRLGDVQKG KANSKLRGHA ITLTYALNNF VDSLDDPSRL KCVVEKFAVN DATA SEQUENCE HINRKISGDA FGAIVEPMKE TLKARMGNYY SDDVAGAWAA LVGVVQAAL 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 0.000 176.065 176.094 -0.049 0.000 1.182 1 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 2 D N 1.625 122.002 120.400 -0.038 0.000 2.158 2 D HA -0.124 4.516 4.640 0.000 0.000 0.197 2 D C 2.047 178.325 176.300 -0.037 0.000 0.995 2 D CA 1.913 55.892 54.000 -0.035 0.000 0.846 2 D CB -0.022 40.761 40.800 -0.027 0.000 0.941 2 D HN 0.559 nan 8.370 nan 0.000 0.456 3 A N 0.840 123.639 122.820 -0.036 0.000 1.898 3 A HA 0.009 4.329 4.320 0.000 0.000 0.216 3 A C 2.301 179.859 177.584 -0.043 0.000 1.181 3 A CA 2.102 54.118 52.037 -0.035 0.000 0.620 3 A CB -0.555 18.427 19.000 -0.030 0.000 0.819 3 A HN 0.243 nan 8.150 nan 0.000 0.442 4 A N -0.691 122.099 122.820 -0.052 0.000 1.897 4 A HA 0.113 4.433 4.320 0.000 0.000 0.215 4 A C 2.201 179.739 177.584 -0.078 0.000 1.181 4 A CA 1.442 53.441 52.037 -0.064 0.000 0.620 4 A CB -0.879 18.077 19.000 -0.074 0.000 0.821 4 A HN 0.326 nan 8.150 nan 0.000 0.443 5 V N 0.207 120.075 119.914 -0.077 0.000 2.252 5 V HA -0.326 3.794 4.120 0.000 0.000 0.249 5 V C 3.094 179.147 176.094 -0.069 0.000 1.056 5 V CA 2.153 64.405 62.300 -0.080 0.000 1.022 5 V CB -1.326 30.459 31.823 -0.064 0.000 0.641 5 V HN 0.618 nan 8.190 nan 0.000 0.445 6 A N -0.586 122.202 122.820 -0.054 0.000 1.892 6 A HA -0.311 4.009 4.320 0.000 0.000 0.218 6 A C 2.295 179.849 177.584 -0.049 0.000 1.188 6 A CA 2.356 54.366 52.037 -0.046 0.000 0.631 6 A CB -0.564 18.414 19.000 -0.037 0.000 0.822 6 A HN 0.551 nan 8.150 nan 0.000 0.447 7 K N -0.710 119.659 120.400 -0.053 0.000 2.044 7 K HA -0.133 4.187 4.320 0.000 0.000 0.210 7 K C 1.973 178.535 176.600 -0.065 0.000 1.049 7 K CA 1.708 57.964 56.287 -0.053 0.000 0.927 7 K CB -0.429 32.039 32.500 -0.053 0.000 0.713 7 K HN 0.347 nan 8.250 nan 0.000 0.443 8 V N 0.724 120.589 119.914 -0.082 0.000 2.239 8 V HA -0.287 3.833 4.120 0.000 0.000 0.242 8 V C 2.439 178.480 176.094 -0.089 0.000 1.038 8 V CA 1.627 63.866 62.300 -0.102 0.000 1.002 8 V CB -0.409 31.332 31.823 -0.136 0.000 0.641 8 V HN 0.436 nan 8.190 nan 0.000 0.449 9 C N 0.965 120.218 119.300 -0.078 0.000 2.422 9 C HA -0.026 4.434 4.460 0.000 0.000 0.279 9 C C 2.597 177.557 174.990 -0.051 0.000 1.305 9 C CA 0.805 59.785 59.018 -0.063 0.000 1.757 9 C CB -1.612 26.096 27.740 -0.053 0.000 1.962 9 C HN 0.711 nan 8.230 nan 0.000 0.499 10 G N -0.819 107.953 108.800 -0.047 0.000 3.088 10 G HA2 0.146 4.106 3.960 0.000 0.000 0.212 10 G HA3 0.146 4.106 3.960 0.000 0.000 0.212 10 G C 0.469 175.347 174.900 -0.038 0.000 1.173 10 G CA 0.535 45.613 45.100 -0.038 0.000 0.779 10 G HN 0.490 nan 8.290 nan 0.000 0.540 11 S N 0.108 115.780 115.700 -0.046 0.000 2.566 11 S HA 0.353 4.823 4.470 0.000 0.000 0.324 11 S C 1.005 175.577 174.600 -0.047 0.000 1.081 11 S CA -0.623 57.551 58.200 -0.044 0.000 1.105 11 S CB 0.980 64.150 63.200 -0.050 0.000 0.981 11 S HN 0.143 nan 8.310 nan 0.000 0.464 12 E N 3.599 123.776 120.200 -0.037 0.000 2.204 12 E HA -0.060 4.290 4.350 0.000 0.000 0.194 12 E C 2.098 178.676 176.600 -0.037 0.000 0.989 12 E CA 1.257 57.637 56.400 -0.034 0.000 0.824 12 E CB -0.452 29.233 29.700 -0.025 0.000 0.756 12 E HN 0.749 nan 8.360 nan 0.000 0.477 13 A N 1.242 124.040 122.820 -0.037 0.000 1.898 13 A HA -0.116 4.204 4.320 0.000 0.000 0.216 13 A C 2.336 179.890 177.584 -0.051 0.000 1.181 13 A CA 0.963 52.978 52.037 -0.036 0.000 0.620 13 A CB -0.543 18.438 19.000 -0.031 0.000 0.819 13 A HN 0.157 nan 8.150 nan 0.000 0.442 14 I N -0.734 119.797 120.570 -0.066 0.000 2.163 14 I HA -0.258 3.912 4.170 0.000 0.000 0.240 14 I C 2.516 178.562 176.117 -0.119 0.000 1.081 14 I CA 1.651 62.892 61.300 -0.098 0.000 1.353 14 I CB -0.377 37.559 38.000 -0.105 0.000 1.054 14 I HN 0.293 nan 8.210 nan 0.000 0.407 15 K N 0.831 121.172 120.400 -0.098 0.000 2.063 15 K HA -0.186 4.134 4.320 0.000 0.000 0.208 15 K C 2.191 178.750 176.600 -0.068 0.000 1.048 15 K CA 1.664 57.895 56.287 -0.094 0.000 0.928 15 K CB -0.233 32.226 32.500 -0.068 0.000 0.713 15 K HN 0.334 nan 8.250 nan 0.000 0.442 16 A N 1.520 124.313 122.820 -0.046 0.000 1.930 16 A HA -0.143 4.177 4.320 0.000 0.000 0.217 16 A C 1.761 179.337 177.584 -0.013 0.000 1.175 16 A CA 1.367 53.390 52.037 -0.022 0.000 0.627 16 A CB -0.374 18.616 19.000 -0.015 0.000 0.815 16 A HN 0.230 nan 8.150 nan 0.000 0.443 17 N N 0.211 118.893 118.700 -0.030 0.000 2.166 17 N HA -0.082 4.658 4.740 0.000 0.000 0.186 17 N C 1.662 177.178 175.510 0.009 0.000 1.019 17 N CA 1.278 54.324 53.050 -0.007 0.000 0.856 17 N CB -0.395 38.076 38.487 -0.026 0.000 0.993 17 N HN 0.510 nan 8.380 nan 0.000 0.426 18 L N 0.701 121.854 121.223 -0.116 0.000 2.056 18 L HA -0.047 4.293 4.340 0.000 0.000 0.207 18 L C 2.494 179.412 176.870 0.080 0.000 1.078 18 L CA 0.902 55.621 54.840 -0.202 0.000 0.749 18 L CB -0.217 41.555 42.059 -0.479 0.000 0.901 18 L HN 0.068 nan 8.230 nan 0.000 0.433 19 R N 0.250 120.786 120.500 0.060 0.000 2.075 19 R HA -0.128 4.212 4.340 0.000 0.000 0.232 19 R C 2.455 178.854 176.300 0.164 0.000 1.126 19 R CA 1.440 57.624 56.100 0.140 0.000 0.963 19 R CB -0.245 30.099 30.300 0.072 0.000 0.858 19 R HN 0.464 nan 8.270 nan 0.000 0.435 20 R N 0.489 121.053 120.500 0.106 0.000 2.115 20 R HA -0.006 4.334 4.340 0.000 0.000 0.226 20 R C 2.057 178.422 176.300 0.107 0.000 1.100 20 R CA 1.709 57.852 56.100 0.072 0.000 0.980 20 R CB -0.352 29.964 30.300 0.027 0.000 0.875 20 R HN 0.109 nan 8.270 nan 0.000 0.445 21 S N 0.372 116.200 115.700 0.214 0.000 2.395 21 S HA -0.130 4.340 4.470 0.000 0.000 0.225 21 S C 1.741 176.506 174.600 0.275 0.000 1.027 21 S CA 0.296 58.653 58.200 0.261 0.000 0.965 21 S CB -0.912 62.555 63.200 0.445 0.000 0.812 21 S HN 0.587 nan 8.310 nan 0.000 0.482 22 W N 2.855 124.311 121.300 0.259 0.000 2.374 22 W HA -0.058 4.602 4.660 0.000 0.000 0.288 22 W C 2.076 178.650 176.519 0.092 0.000 1.218 22 W CA 1.098 58.570 57.345 0.212 0.000 1.245 22 W CB -0.716 28.873 29.460 0.215 0.000 1.126 22 W HN 0.461 nan 8.180 nan 0.000 0.545 23 G N 0.772 109.555 108.800 -0.029 0.000 2.442 23 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 23 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 23 G C 1.386 176.146 174.900 -0.232 0.000 1.141 23 G CA 1.588 46.605 45.100 -0.139 0.000 0.763 23 G HN 0.222 nan 8.290 nan 0.000 0.554 24 V N 0.242 120.047 119.914 -0.182 0.000 2.407 24 V HA -0.003 4.117 4.120 0.000 0.000 0.245 24 V C 2.754 178.691 176.094 -0.262 0.000 1.041 24 V CA 0.889 63.087 62.300 -0.170 0.000 1.040 24 V CB -0.231 31.542 31.823 -0.083 0.000 0.671 24 V HN 0.200 nan 8.190 nan 0.000 0.455 25 L N 1.094 122.102 121.223 -0.358 0.000 2.056 25 L HA -0.088 4.252 4.340 0.000 0.000 0.207 25 L C 2.705 179.175 176.870 -0.666 0.000 1.078 25 L CA 2.309 56.876 54.840 -0.454 0.000 0.749 25 L CB -1.244 40.562 42.059 -0.421 0.000 0.901 25 L HN 0.559 nan 8.230 nan 0.000 0.433 26 S N -0.808 114.253 115.700 -1.065 0.000 2.537 26 S HA -0.088 4.382 4.470 0.000 0.000 0.240 26 S C 1.992 176.347 174.600 -0.409 0.000 0.981 26 S CA 0.655 58.317 58.200 -0.897 0.000 0.948 26 S CB -0.566 62.045 63.200 -0.982 0.000 0.759 26 S HN 0.310 nan 8.310 nan 0.000 0.531 27 A N 0.803 123.431 122.820 -0.320 0.000 2.121 27 A HA 0.074 4.394 4.320 0.000 0.000 0.218 27 A C 0.984 178.477 177.584 -0.151 0.000 1.154 27 A CA 1.131 53.056 52.037 -0.186 0.000 0.679 27 A CB -0.158 18.754 19.000 -0.148 0.000 0.795 27 A HN 0.522 nan 8.150 nan 0.000 0.458 28 D N -1.442 118.848 120.400 -0.183 0.000 2.445 28 D HA 0.266 4.906 4.640 0.000 0.000 0.236 28 D C 0.528 176.727 176.300 -0.168 0.000 1.315 28 D CA -0.394 53.526 54.000 -0.132 0.000 0.924 28 D CB 0.045 40.783 40.800 -0.104 0.000 1.447 28 D HN 0.107 nan 8.370 nan 0.000 0.532 29 I N 1.262 121.731 120.570 -0.168 0.000 2.226 29 I HA -0.190 3.980 4.170 0.000 0.000 0.245 29 I C 2.271 178.296 176.117 -0.154 0.000 1.100 29 I CA 0.989 62.166 61.300 -0.205 0.000 1.374 29 I CB 0.199 38.049 38.000 -0.250 0.000 1.057 29 I HN 0.437 nan 8.210 nan 0.000 0.413 30 E N 1.104 121.249 120.200 -0.091 0.000 2.072 30 E HA -0.224 4.126 4.350 0.000 0.000 0.191 30 E C 2.253 178.813 176.600 -0.066 0.000 0.985 30 E CA 1.214 57.580 56.400 -0.057 0.000 0.801 30 E CB -0.013 29.678 29.700 -0.014 0.000 0.750 30 E HN 0.479 nan 8.360 nan 0.000 0.452 31 A N 0.192 122.967 122.820 -0.075 0.000 1.930 31 A HA -0.134 4.186 4.320 0.000 0.000 0.217 31 A C 2.348 179.873 177.584 -0.099 0.000 1.175 31 A CA 1.812 53.803 52.037 -0.076 0.000 0.627 31 A CB -0.811 18.143 19.000 -0.076 0.000 0.815 31 A HN 0.311 nan 8.150 nan 0.000 0.443 32 T N -0.281 114.198 114.554 -0.125 0.000 2.746 32 T HA -0.052 4.298 4.350 0.000 0.000 0.267 32 T C 1.947 176.568 174.700 -0.133 0.000 1.039 32 T CA 1.537 63.551 62.100 -0.143 0.000 1.142 32 T CB -0.540 68.222 68.868 -0.177 0.000 0.866 32 T HN 0.576 nan 8.240 nan 0.000 0.444 33 G N 1.009 109.737 108.800 -0.120 0.000 2.402 33 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 33 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 33 G C 1.419 176.256 174.900 -0.105 0.000 1.162 33 G CA 0.310 45.340 45.100 -0.117 0.000 0.777 33 G HN 0.301 nan 8.290 nan 0.000 0.539 34 L N 0.211 121.385 121.223 -0.081 0.000 2.056 34 L HA 0.182 4.522 4.340 0.000 0.000 0.207 34 L C 2.791 179.609 176.870 -0.085 0.000 1.078 34 L CA 1.487 56.290 54.840 -0.062 0.000 0.749 34 L CB -0.661 41.375 42.059 -0.039 0.000 0.901 34 L HN 0.292 nan 8.230 nan 0.000 0.433 35 M N -1.898 117.643 119.600 -0.098 0.000 2.175 35 M HA -0.203 4.277 4.480 0.000 0.000 0.264 35 M C 2.186 178.401 176.300 -0.142 0.000 1.063 35 M CA 1.507 56.742 55.300 -0.108 0.000 1.119 35 M CB -0.001 32.535 32.600 -0.106 0.000 1.377 35 M HN 0.221 nan 8.290 nan 0.000 0.415 36 L N -0.003 121.120 121.223 -0.166 0.000 2.046 36 L HA -0.240 4.100 4.340 0.000 0.000 0.208 36 L C 2.499 179.209 176.870 -0.267 0.000 1.077 36 L CA 1.121 55.840 54.840 -0.202 0.000 0.747 36 L CB -0.331 41.606 42.059 -0.202 0.000 0.896 36 L HN 0.416 nan 8.230 nan 0.000 0.432 37 M N -1.190 118.241 119.600 -0.282 0.000 2.132 37 M HA -0.186 4.294 4.480 0.000 0.000 0.263 37 M C 2.595 178.578 176.300 -0.528 0.000 1.065 37 M CA 1.665 56.678 55.300 -0.479 0.000 1.122 37 M CB -1.218 31.206 32.600 -0.292 0.000 1.365 37 M HN 0.251 nan 8.290 nan 0.000 0.411 38 S N 1.025 116.593 115.700 -0.221 0.000 2.359 38 S HA -0.169 4.301 4.470 0.000 0.000 0.224 38 S C 1.727 176.254 174.600 -0.121 0.000 1.035 38 S CA 1.658 59.803 58.200 -0.092 0.000 1.018 38 S CB -0.184 62.986 63.200 -0.051 0.000 0.876 38 S HN 0.448 nan 8.310 nan 0.000 0.448 39 N N 1.290 119.894 118.700 -0.159 0.000 2.166 39 N HA -0.052 4.688 4.740 0.000 0.000 0.186 39 N C 1.699 177.113 175.510 -0.159 0.000 1.019 39 N CA 1.179 54.150 53.050 -0.132 0.000 0.856 39 N CB -0.796 37.611 38.487 -0.134 0.000 0.993 39 N HN 0.425 nan 8.380 nan 0.000 0.426 40 L N 0.149 121.196 121.223 -0.293 0.000 2.042 40 L HA -0.076 4.264 4.340 0.000 0.000 0.210 40 L C 1.524 178.300 176.870 -0.158 0.000 1.076 40 L CA 1.608 56.259 54.840 -0.316 0.000 0.749 40 L CB -0.520 41.192 42.059 -0.579 0.000 0.893 40 L HN -0.042 nan 8.230 nan 0.000 0.432 41 F N -1.186 118.743 119.950 -0.035 0.000 2.512 41 F HA 0.037 4.564 4.527 0.000 0.000 0.296 41 F C 2.354 178.148 175.800 -0.010 0.000 1.110 41 F CA 0.964 58.955 58.000 -0.016 0.000 1.446 41 F CB -1.495 37.480 39.000 -0.041 0.000 1.092 41 F HN 0.029 nan 8.300 nan 0.000 0.554 42 T N 0.209 114.836 114.554 0.122 0.000 2.814 42 T HA 0.039 4.389 4.350 0.000 0.000 0.254 42 T C 2.168 176.893 174.700 0.043 0.000 1.037 42 T CA 0.877 63.016 62.100 0.065 0.000 1.143 42 T CB -0.280 68.603 68.868 0.024 0.000 0.866 42 T HN 0.115 nan 8.240 nan 0.000 0.431 43 L N -0.085 121.150 121.223 0.020 0.000 2.341 43 L HA 0.189 4.529 4.340 0.000 0.000 0.214 43 L C 1.152 178.043 176.870 0.035 0.000 1.115 43 L CA 0.633 55.481 54.840 0.014 0.000 0.820 43 L CB 0.007 42.059 42.059 -0.011 0.000 0.944 43 L HN -0.087 nan 8.230 nan 0.000 0.452 44 R N -0.179 120.357 120.500 0.060 0.000 2.748 44 R HA 0.240 4.580 4.340 0.000 0.000 0.283 44 R C -1.946 174.439 176.300 0.142 0.000 1.507 44 R CA -1.741 54.414 56.100 0.092 0.000 1.666 44 R CB 0.451 30.809 30.300 0.097 0.000 1.237 44 R HN -0.052 nan 8.270 nan 0.000 0.633 45 P HA -0.196 nan 4.420 nan 0.000 0.218 45 P C 0.859 178.222 177.300 0.105 0.000 1.146 45 P CA 1.281 64.448 63.100 0.112 0.000 0.813 45 P CB 0.284 32.021 31.700 0.062 0.000 0.778 46 D N -1.034 119.424 120.400 0.097 0.000 2.178 46 D HA -0.157 4.483 4.640 0.000 0.000 0.201 46 D C 1.439 177.805 176.300 0.111 0.000 0.980 46 D CA 1.918 55.961 54.000 0.072 0.000 0.842 46 D CB -1.666 39.172 40.800 0.064 0.000 0.948 46 D HN 0.241 nan 8.370 nan 0.000 0.472 47 T N -1.202 113.506 114.554 0.256 0.000 3.051 47 T HA -0.077 4.273 4.350 0.000 0.000 0.269 47 T C 1.637 176.659 174.700 0.537 0.000 1.127 47 T CA 0.590 62.969 62.100 0.464 0.000 1.107 47 T CB -0.262 68.922 68.868 0.526 0.000 0.898 47 T HN 0.226 nan 8.240 nan 0.000 0.517 48 K N 1.466 122.029 120.400 0.272 0.000 2.280 48 K HA -0.072 4.248 4.320 0.000 0.000 0.202 48 K C 2.603 179.241 176.600 0.062 0.000 1.047 48 K CA 1.623 57.949 56.287 0.065 0.000 0.942 48 K CB -0.579 31.808 32.500 -0.189 0.000 0.739 48 K HN 0.676 nan 8.250 nan 0.000 0.457 49 T N -1.508 113.003 114.554 -0.072 0.000 3.007 49 T HA -0.134 4.216 4.350 0.000 0.000 0.270 49 T C 1.469 176.061 174.700 -0.181 0.000 1.107 49 T CA 0.735 62.731 62.100 -0.174 0.000 1.118 49 T CB -0.339 68.360 68.868 -0.282 0.000 0.889 49 T HN 0.165 nan 8.240 nan 0.000 0.506 50 Y N 0.116 120.351 120.300 -0.109 0.000 2.529 50 Y HA 0.383 4.933 4.550 -0.000 0.000 0.290 50 Y C 0.495 176.051 175.900 -0.574 0.000 1.177 50 Y CA -0.867 57.021 58.100 -0.354 0.000 1.305 50 Y CB -0.268 37.880 38.460 -0.519 0.000 1.047 50 Y HN 0.252 nan 8.280 nan 0.000 0.522 51 F N -0.702 119.304 119.950 0.094 0.000 2.831 51 F HA 0.209 4.736 4.527 0.000 0.000 0.355 51 F C 1.265 177.030 175.800 -0.059 0.000 1.341 51 F CA -0.715 57.287 58.000 0.003 0.000 1.201 51 F CB -0.256 38.729 39.000 -0.024 0.000 1.058 51 F HN -0.092 nan 8.300 nan 0.000 0.514 52 T N -3.545 111.042 114.554 0.055 0.000 3.014 52 T HA -0.080 4.270 4.350 0.000 0.000 0.263 52 T C 2.079 176.794 174.700 0.025 0.000 1.078 52 T CA 0.369 62.481 62.100 0.020 0.000 1.135 52 T CB -0.074 68.788 68.868 -0.009 0.000 0.895 52 T HN 0.323 nan 8.240 nan 0.000 0.480 53 R N 0.967 121.490 120.500 0.037 0.000 2.293 53 R HA 0.100 4.440 4.340 0.000 0.000 0.219 53 R C 1.605 177.934 176.300 0.049 0.000 1.091 53 R CA 0.626 56.749 56.100 0.039 0.000 1.004 53 R CB -0.383 29.944 30.300 0.044 0.000 0.865 53 R HN 0.451 nan 8.270 nan 0.000 0.469 54 L N -0.581 120.678 121.223 0.060 0.000 2.529 54 L HA 0.201 4.541 4.340 0.000 0.000 0.223 54 L C 1.316 178.195 176.870 0.016 0.000 1.113 54 L CA 0.399 55.267 54.840 0.046 0.000 0.861 54 L CB -0.218 41.871 42.059 0.050 0.000 1.012 54 L HN 0.447 nan 8.230 nan 0.000 0.461 55 G N 1.185 109.987 108.800 0.003 0.000 2.525 55 G HA2 -0.345 3.615 3.960 0.000 0.000 0.248 55 G HA3 -0.345 3.615 3.960 0.000 0.000 0.248 55 G C -0.377 174.501 174.900 -0.036 0.000 1.238 55 G CA 0.074 45.167 45.100 -0.012 0.000 0.926 55 G HN 0.325 nan 8.290 nan 0.000 0.574 56 D N 0.962 121.341 120.400 -0.035 0.000 2.402 56 D HA 0.403 5.043 4.640 0.000 0.000 0.235 56 D C 1.949 178.212 176.300 -0.063 0.000 1.226 56 D CA 0.628 54.596 54.000 -0.054 0.000 0.918 56 D CB 0.679 41.458 40.800 -0.036 0.000 1.043 56 D HN 1.154 nan 8.370 nan 0.000 0.506 57 V N 1.915 121.754 119.914 -0.125 0.000 2.720 57 V HA -0.189 3.931 4.120 0.000 0.000 0.256 57 V C 1.788 177.849 176.094 -0.056 0.000 1.082 57 V CA 1.072 63.288 62.300 -0.140 0.000 1.101 57 V CB -0.533 31.015 31.823 -0.459 0.000 0.693 57 V HN 0.417 nan 8.190 nan 0.000 0.479 58 Q N 0.860 120.620 119.800 -0.066 0.000 2.364 58 Q HA -0.056 4.284 4.340 0.000 0.000 0.207 58 Q C 2.156 178.157 176.000 0.002 0.000 0.970 58 Q CA 1.171 56.965 55.803 -0.015 0.000 0.888 58 Q CB -0.278 28.444 28.738 -0.027 0.000 0.951 58 Q HN 0.705 nan 8.270 nan 0.000 0.469 59 K N -0.080 120.317 120.400 -0.005 0.000 2.360 59 K HA -0.064 4.256 4.320 0.000 0.000 0.201 59 K C 1.152 177.762 176.600 0.015 0.000 1.046 59 K CA 0.586 56.875 56.287 0.004 0.000 0.945 59 K CB -0.091 32.410 32.500 0.002 0.000 0.750 59 K HN 0.293 nan 8.250 nan 0.000 0.464 60 G N 1.701 110.518 108.800 0.029 0.000 2.574 60 G HA2 -0.424 3.536 3.960 0.000 0.000 0.286 60 G HA3 -0.424 3.536 3.960 0.000 0.000 0.286 60 G C 0.590 175.508 174.900 0.030 0.000 1.212 60 G CA 0.550 45.671 45.100 0.036 0.000 0.979 60 G HN 0.283 nan 8.290 nan 0.000 0.557 61 K N 0.856 121.268 120.400 0.021 0.000 2.281 61 K HA 0.113 4.433 4.320 0.000 0.000 0.203 61 K C 2.847 179.458 176.600 0.019 0.000 1.046 61 K CA 1.960 58.259 56.287 0.019 0.000 0.938 61 K CB -0.493 32.013 32.500 0.010 0.000 0.737 61 K HN 0.809 nan 8.250 nan 0.000 0.458 62 A N 1.250 124.080 122.820 0.016 0.000 1.969 62 A HA -0.123 4.197 4.320 0.000 0.000 0.218 62 A C 1.022 178.616 177.584 0.017 0.000 1.169 62 A CA 0.825 52.870 52.037 0.014 0.000 0.635 62 A CB -0.361 18.645 19.000 0.009 0.000 0.810 62 A HN 0.335 nan 8.150 nan 0.000 0.445 63 N N 0.543 119.256 118.700 0.021 0.000 2.415 63 N HA 0.092 4.832 4.740 0.000 0.000 0.250 63 N C 1.036 176.567 175.510 0.036 0.000 1.127 63 N CA 0.689 53.753 53.050 0.024 0.000 0.945 63 N CB 0.773 39.272 38.487 0.020 0.000 1.196 63 N HN 0.267 nan 8.380 nan 0.000 0.499 64 S N 3.736 119.457 115.700 0.035 0.000 2.423 64 S HA -0.082 4.388 4.470 0.000 0.000 0.231 64 S C 1.412 176.048 174.600 0.060 0.000 1.014 64 S CA 0.806 59.032 58.200 0.043 0.000 0.965 64 S CB -0.085 63.137 63.200 0.036 0.000 0.785 64 S HN 0.585 nan 8.310 nan 0.000 0.495 65 K N 0.270 120.707 120.400 0.060 0.000 2.097 65 K HA 0.053 4.373 4.320 0.000 0.000 0.205 65 K C 2.064 178.732 176.600 0.113 0.000 1.050 65 K CA 1.271 57.607 56.287 0.081 0.000 0.938 65 K CB -0.361 32.178 32.500 0.066 0.000 0.718 65 K HN 0.359 nan 8.250 nan 0.000 0.442 66 L N 1.246 122.524 121.223 0.091 0.000 2.072 66 L HA -0.081 4.259 4.340 0.000 0.000 0.205 66 L C 2.324 179.272 176.870 0.130 0.000 1.079 66 L CA 1.443 56.350 54.840 0.112 0.000 0.752 66 L CB -0.280 41.825 42.059 0.077 0.000 0.906 66 L HN 0.016 nan 8.230 nan 0.000 0.436 67 R N -0.293 120.260 120.500 0.088 0.000 2.080 67 R HA -0.154 4.186 4.340 0.000 0.000 0.236 67 R C 2.105 178.454 176.300 0.082 0.000 1.137 67 R CA 1.653 57.795 56.100 0.070 0.000 0.943 67 R CB -0.995 29.336 30.300 0.051 0.000 0.846 67 R HN 0.573 nan 8.270 nan 0.000 0.431 68 G N -0.679 108.179 108.800 0.096 0.000 2.418 68 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 68 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 68 G C 1.315 176.283 174.900 0.112 0.000 1.158 68 G CA 1.375 46.535 45.100 0.099 0.000 0.771 68 G HN 0.533 nan 8.290 nan 0.000 0.545 69 H N 1.066 120.181 119.070 0.076 0.000 2.321 69 H HA 0.124 4.680 4.556 0.000 0.000 0.300 69 H C 2.663 178.029 175.328 0.063 0.000 1.087 69 H CA 2.099 58.199 56.048 0.088 0.000 1.319 69 H CB -0.297 29.524 29.762 0.099 0.000 1.379 69 H HN 0.272 nan 8.280 nan 0.000 0.501 70 A N 0.502 123.307 122.820 -0.025 0.000 1.902 70 A HA -0.084 4.236 4.320 0.000 0.000 0.217 70 A C 2.530 180.053 177.584 -0.101 0.000 1.181 70 A CA 1.650 53.630 52.037 -0.095 0.000 0.623 70 A CB -0.803 18.192 19.000 -0.009 0.000 0.818 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 I N -0.387 120.170 120.570 -0.022 0.000 2.286 71 I HA -0.205 3.965 4.170 0.000 0.000 0.248 71 I C 2.473 178.639 176.117 0.081 0.000 1.115 71 I CA 1.674 62.986 61.300 0.020 0.000 1.392 71 I CB -0.546 37.526 38.000 0.119 0.000 1.065 71 I HN 0.215 nan 8.210 nan 0.000 0.418 72 T N 1.200 115.799 114.554 0.074 0.000 2.821 72 T HA -0.155 4.195 4.350 0.000 0.000 0.267 72 T C 1.949 176.646 174.700 -0.006 0.000 1.046 72 T CA 1.168 63.334 62.100 0.111 0.000 1.139 72 T CB -0.310 68.595 68.868 0.062 0.000 0.871 72 T HN 0.326 nan 8.240 nan 0.000 0.454 73 L N 0.921 122.042 121.223 -0.169 0.000 2.046 73 L HA -0.141 4.199 4.340 0.000 0.000 0.208 73 L C 2.416 179.176 176.870 -0.183 0.000 1.077 73 L CA 1.491 56.207 54.840 -0.207 0.000 0.747 73 L CB -0.688 41.213 42.059 -0.263 0.000 0.896 73 L HN 0.215 nan 8.230 nan 0.000 0.432 74 T N -1.293 113.163 114.554 -0.163 0.000 2.867 74 T HA -0.167 4.183 4.350 0.000 0.000 0.268 74 T C 1.515 176.076 174.700 -0.232 0.000 1.057 74 T CA 1.332 63.337 62.100 -0.160 0.000 1.136 74 T CB -0.403 68.360 68.868 -0.175 0.000 0.874 74 T HN 0.355 nan 8.240 nan 0.000 0.466 75 Y N 1.411 121.688 120.300 -0.039 0.000 2.373 75 Y HA 0.204 4.754 4.550 0.000 0.000 0.293 75 Y C 2.619 178.392 175.900 -0.211 0.000 1.129 75 Y CA 0.035 58.099 58.100 -0.060 0.000 1.226 75 Y CB -0.709 37.747 38.460 -0.007 0.000 1.000 75 Y HN 0.211 nan 8.280 nan 0.000 0.549 76 A N 0.084 122.757 122.820 -0.245 0.000 1.902 76 A HA -0.137 4.183 4.320 0.000 0.000 0.217 76 A C 2.195 179.235 177.584 -0.907 0.000 1.181 76 A CA 1.460 53.053 52.037 -0.739 0.000 0.623 76 A CB -0.990 17.306 19.000 -1.172 0.000 0.818 76 A HN 0.455 nan 8.150 nan 0.000 0.443 77 L N -0.591 120.302 121.223 -0.550 0.000 2.046 77 L HA -0.209 4.131 4.340 0.000 0.000 0.208 77 L C 2.488 179.011 176.870 -0.578 0.000 1.077 77 L CA 1.692 56.344 54.840 -0.313 0.000 0.747 77 L CB -0.806 41.235 42.059 -0.030 0.000 0.896 77 L HN 0.611 nan 8.230 nan 0.000 0.432 78 N N 0.374 118.586 118.700 -0.813 0.000 2.036 78 N HA -0.290 4.450 4.740 0.000 0.000 0.195 78 N C 1.901 177.125 175.510 -0.476 0.000 1.037 78 N CA 1.536 54.023 53.050 -0.939 0.000 0.855 78 N CB -0.020 38.272 38.487 -0.325 0.000 1.033 78 N HN 0.229 nan 8.380 nan 0.000 0.423 79 N N 0.149 118.677 118.700 -0.287 0.000 2.069 79 N HA -0.163 4.577 4.740 0.000 0.000 0.191 79 N C 1.415 176.891 175.510 -0.056 0.000 1.031 79 N CA 1.309 54.277 53.050 -0.137 0.000 0.852 79 N CB -0.482 37.956 38.487 -0.082 0.000 1.018 79 N HN 0.202 nan 8.380 nan 0.000 0.423 80 F N 0.728 120.595 119.950 -0.139 0.000 2.095 80 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 80 F C 2.551 178.240 175.800 -0.186 0.000 1.104 80 F CA 0.589 58.510 58.000 -0.132 0.000 1.232 80 F CB -1.149 37.772 39.000 -0.132 0.000 0.987 80 F HN -0.106 nan 8.300 nan 0.000 0.475 81 V N 0.092 119.955 119.914 -0.085 0.000 2.343 81 V HA -0.268 3.852 4.120 0.000 0.000 0.247 81 V C 1.796 177.819 176.094 -0.119 0.000 1.051 81 V CA 2.101 64.290 62.300 -0.185 0.000 1.036 81 V CB -0.610 30.973 31.823 -0.400 0.000 0.654 81 V HN 0.186 nan 8.190 nan 0.000 0.451 82 D N -0.275 120.056 120.400 -0.115 0.000 2.371 82 D HA -0.042 4.598 4.640 0.000 0.000 0.221 82 D C 2.061 178.354 176.300 -0.012 0.000 0.986 82 D CA 0.816 54.789 54.000 -0.045 0.000 0.899 82 D CB 0.041 40.820 40.800 -0.034 0.000 0.902 82 D HN 0.372 nan 8.370 nan 0.000 0.530 83 S N -0.257 115.446 115.700 0.004 0.000 2.575 83 S HA 0.156 4.627 4.470 0.000 0.000 0.215 83 S C 1.864 176.461 174.600 -0.005 0.000 0.966 83 S CA -0.207 58.007 58.200 0.023 0.000 0.911 83 S CB 0.321 63.568 63.200 0.079 0.000 0.780 83 S HN 0.252 nan 8.310 nan 0.000 0.514 84 L N 1.010 122.215 121.223 -0.030 0.000 2.376 84 L HA 0.005 4.345 4.340 0.000 0.000 0.219 84 L C 1.264 178.112 176.870 -0.036 0.000 1.133 84 L CA 0.875 55.685 54.840 -0.049 0.000 0.816 84 L CB -0.206 41.810 42.059 -0.072 0.000 0.933 84 L HN 0.212 nan 8.230 nan 0.000 0.449 85 D N -0.781 119.606 120.400 -0.022 0.000 2.349 85 D HA 0.014 4.654 4.640 0.000 0.000 0.214 85 D C -0.022 176.270 176.300 -0.014 0.000 1.063 85 D CA 0.428 54.417 54.000 -0.018 0.000 0.847 85 D CB 0.540 41.333 40.800 -0.011 0.000 0.933 85 D HN 0.144 nan 8.370 nan 0.000 0.513 86 D N 0.046 120.439 120.400 -0.012 0.000 2.476 86 D HA 0.183 4.823 4.640 0.000 0.000 0.251 86 D C -2.029 174.264 176.300 -0.011 0.000 1.291 86 D CA -2.078 51.916 54.000 -0.009 0.000 0.939 86 D CB 2.364 43.163 40.800 -0.001 0.000 1.221 86 D HN -0.247 nan 8.370 nan 0.000 0.567 87 P HA -0.137 nan 4.420 nan 0.000 0.215 87 P C 1.349 178.640 177.300 -0.015 0.000 1.153 87 P CA 1.233 64.320 63.100 -0.022 0.000 0.853 87 P CB 0.246 31.931 31.700 -0.024 0.000 0.788 88 S N -0.582 115.113 115.700 -0.009 0.000 2.423 88 S HA -0.149 4.321 4.470 0.000 0.000 0.231 88 S C 2.130 176.733 174.600 0.005 0.000 1.014 88 S CA 0.728 58.926 58.200 -0.004 0.000 0.965 88 S CB -0.834 62.364 63.200 -0.004 0.000 0.785 88 S HN 0.052 nan 8.310 nan 0.000 0.495 89 R N 0.397 120.903 120.500 0.010 0.000 2.073 89 R HA 0.085 4.425 4.340 0.000 0.000 0.229 89 R C 2.354 178.682 176.300 0.046 0.000 1.120 89 R CA 1.142 57.258 56.100 0.026 0.000 0.967 89 R CB -0.465 29.849 30.300 0.025 0.000 0.862 89 R HN 0.438 nan 8.270 nan 0.000 0.436 90 L N 1.765 123.008 121.223 0.033 0.000 2.046 90 L HA -0.157 4.183 4.340 0.000 0.000 0.208 90 L C 2.312 179.203 176.870 0.036 0.000 1.077 90 L CA 1.986 56.851 54.840 0.040 0.000 0.747 90 L CB -0.499 41.548 42.059 -0.020 0.000 0.896 90 L HN 0.145 nan 8.230 nan 0.000 0.432 91 K N -0.745 119.660 120.400 0.008 0.000 2.026 91 K HA -0.205 4.115 4.320 0.000 0.000 0.208 91 K C 2.371 178.988 176.600 0.028 0.000 1.048 91 K CA 1.875 58.163 56.287 0.003 0.000 0.929 91 K CB -0.502 31.991 32.500 -0.011 0.000 0.713 91 K HN 0.690 nan 8.250 nan 0.000 0.439 92 C N -0.840 118.478 119.300 0.030 0.000 2.446 92 C HA 0.103 4.563 4.460 0.000 0.000 0.279 92 C C 2.328 177.350 174.990 0.054 0.000 1.366 92 C CA -0.104 58.930 59.018 0.027 0.000 1.763 92 C CB -0.720 27.027 27.740 0.012 0.000 1.929 92 C HN 0.249 nan 8.230 nan 0.000 0.509 93 V N 1.139 121.119 119.914 0.110 0.000 2.323 93 V HA -0.137 3.983 4.120 0.000 0.000 0.244 93 V C 2.888 179.196 176.094 0.357 0.000 1.041 93 V CA 2.116 64.539 62.300 0.205 0.000 1.025 93 V CB -0.616 31.378 31.823 0.283 0.000 0.656 93 V HN 0.506 nan 8.190 nan 0.000 0.451 94 V N 0.032 120.143 119.914 0.327 0.000 2.282 94 V HA -0.336 3.784 4.120 0.000 0.000 0.249 94 V C 2.437 178.646 176.094 0.193 0.000 1.057 94 V CA 2.430 64.901 62.300 0.285 0.000 1.032 94 V CB -0.618 31.217 31.823 0.021 0.000 0.645 94 V HN 0.634 nan 8.190 nan 0.000 0.447 95 E N -0.306 119.949 120.200 0.093 0.000 2.153 95 E HA -0.289 4.061 4.350 0.000 0.000 0.194 95 E C 2.155 178.778 176.600 0.039 0.000 0.988 95 E CA 1.467 57.895 56.400 0.047 0.000 0.811 95 E CB -0.160 29.550 29.700 0.016 0.000 0.746 95 E HN 0.497 nan 8.360 nan 0.000 0.466 96 K N 0.863 121.266 120.400 0.006 0.000 2.002 96 K HA -0.153 4.167 4.320 0.000 0.000 0.209 96 K C 1.556 178.082 176.600 -0.123 0.000 1.048 96 K CA 1.516 57.733 56.287 -0.116 0.000 0.930 96 K CB -0.534 31.821 32.500 -0.242 0.000 0.714 96 K HN 0.031 nan 8.250 nan 0.000 0.438 97 F N 0.708 120.740 119.950 0.137 0.000 2.365 97 F HA 0.116 4.643 4.527 0.000 0.000 0.300 97 F C 2.248 178.210 175.800 0.270 0.000 1.090 97 F CA 0.908 59.036 58.000 0.213 0.000 1.408 97 F CB -0.650 38.504 39.000 0.256 0.000 1.060 97 F HN 0.190 nan 8.300 nan 0.000 0.534 98 A N -0.518 122.471 122.820 0.282 0.000 1.898 98 A HA -0.113 4.207 4.320 0.000 0.000 0.216 98 A C 2.360 180.043 177.584 0.165 0.000 1.181 98 A CA 1.484 53.619 52.037 0.163 0.000 0.620 98 A CB -1.231 17.791 19.000 0.036 0.000 0.819 98 A HN 0.175 nan 8.150 nan 0.000 0.442 99 V N 0.824 120.799 119.914 0.102 0.000 2.688 99 V HA -0.274 3.846 4.120 0.000 0.000 0.256 99 V C 1.968 178.102 176.094 0.066 0.000 1.084 99 V CA 2.528 64.866 62.300 0.062 0.000 1.103 99 V CB -1.027 30.809 31.823 0.021 0.000 0.688 99 V HN 0.692 nan 8.190 nan 0.000 0.480 100 N N -0.826 117.934 118.700 0.100 0.000 2.216 100 N HA -0.118 4.622 4.740 0.000 0.000 0.183 100 N C 1.646 177.080 175.510 -0.126 0.000 1.017 100 N CA 1.475 54.525 53.050 0.001 0.000 0.861 100 N CB -0.218 38.282 38.487 0.020 0.000 0.986 100 N HN 0.651 nan 8.380 nan 0.000 0.428 101 H N -0.255 118.886 119.070 0.118 0.000 2.415 101 H HA 0.198 4.754 4.556 0.000 0.000 0.297 101 H C 1.784 177.139 175.328 0.046 0.000 1.048 101 H CA 0.632 56.741 56.048 0.102 0.000 1.365 101 H CB 0.049 29.907 29.762 0.160 0.000 1.421 101 H HN 0.122 nan 8.280 nan 0.000 0.533 102 I N 0.678 121.326 120.570 0.129 0.000 2.142 102 I HA -0.274 3.897 4.170 0.000 0.000 0.240 102 I C 1.117 177.257 176.117 0.038 0.000 1.078 102 I CA 1.383 62.724 61.300 0.068 0.000 1.343 102 I CB -0.190 37.839 38.000 0.048 0.000 1.046 102 I HN 0.251 nan 8.210 nan 0.000 0.405 103 N N 0.676 119.390 118.700 0.023 0.000 2.571 103 N HA -0.061 4.679 4.740 0.000 0.000 0.189 103 N C 1.019 176.529 175.510 -0.001 0.000 1.154 103 N CA 0.578 53.633 53.050 0.009 0.000 0.907 103 N CB -0.089 38.400 38.487 0.003 0.000 0.977 103 N HN 0.232 nan 8.380 nan 0.000 0.449 104 R N 0.375 120.871 120.500 -0.007 0.000 2.577 104 R HA 0.050 4.390 4.340 0.000 0.000 0.344 104 R C -0.171 176.132 176.300 0.005 0.000 1.037 104 R CA -0.125 55.962 56.100 -0.021 0.000 1.102 104 R CB 0.311 30.562 30.300 -0.081 0.000 1.313 104 R HN 0.004 nan 8.270 nan 0.000 0.561 105 K N -0.599 119.819 120.400 0.029 0.000 2.975 105 K HA -0.191 4.129 4.320 0.000 0.000 0.257 105 K C -0.544 176.084 176.600 0.045 0.000 1.005 105 K CA 1.082 57.400 56.287 0.051 0.000 0.738 105 K CB -2.118 30.426 32.500 0.073 0.000 1.236 105 K HN 0.069 nan 8.250 nan 0.000 0.483 106 I N 1.850 122.430 120.570 0.017 0.000 2.325 106 I HA 0.180 4.350 4.170 0.000 0.000 0.291 106 I C 1.048 177.208 176.117 0.071 0.000 1.019 106 I CA -0.426 60.865 61.300 -0.016 0.000 1.302 106 I CB 0.607 38.639 38.000 0.052 0.000 1.401 106 I HN 0.519 nan 8.210 nan 0.000 0.485 107 S N 4.292 120.033 115.700 0.067 0.000 2.681 107 S HA 0.452 4.922 4.470 0.000 0.000 0.270 107 S C 1.356 176.013 174.600 0.095 0.000 1.209 107 S CA -0.101 58.143 58.200 0.073 0.000 0.988 107 S CB 1.333 64.580 63.200 0.078 0.000 1.006 107 S HN 0.753 nan 8.310 nan 0.000 0.558 108 G N 0.469 109.305 108.800 0.060 0.000 2.440 108 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 108 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 108 G C 0.679 175.657 174.900 0.131 0.000 1.154 108 G CA 1.164 46.304 45.100 0.065 0.000 0.767 108 G HN 0.822 nan 8.290 nan 0.000 0.552 109 D N 1.240 121.701 120.400 0.102 0.000 2.092 109 D HA -0.024 4.616 4.640 0.000 0.000 0.193 109 D C 2.742 179.116 176.300 0.123 0.000 0.994 109 D CA 1.547 55.608 54.000 0.102 0.000 0.828 109 D CB -0.357 40.495 40.800 0.087 0.000 0.963 109 D HN 0.346 nan 8.370 nan 0.000 0.450 110 A N -0.017 122.882 122.820 0.131 0.000 1.933 110 A HA -0.149 4.171 4.320 0.000 0.000 0.218 110 A C 2.010 179.657 177.584 0.104 0.000 1.175 110 A CA 0.937 53.047 52.037 0.123 0.000 0.628 110 A CB -1.046 17.999 19.000 0.075 0.000 0.814 110 A HN 0.255 nan 8.150 nan 0.000 0.444 111 F N 1.076 121.019 119.950 -0.012 0.000 2.126 111 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 111 F C 2.353 178.156 175.800 0.006 0.000 1.096 111 F CA 1.522 59.510 58.000 -0.021 0.000 1.255 111 F CB -0.551 38.421 39.000 -0.047 0.000 0.997 111 F HN 0.241 nan 8.300 nan 0.000 0.479 112 G N -0.591 108.324 108.800 0.192 0.000 2.501 112 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 112 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 112 G C 1.759 176.679 174.900 0.032 0.000 1.114 112 G CA 0.584 45.754 45.100 0.118 0.000 0.757 112 G HN 0.574 nan 8.290 nan 0.000 0.559 113 A N 0.438 123.265 122.820 0.012 0.000 2.139 113 A HA -0.034 4.286 4.320 0.000 0.000 0.221 113 A C 2.170 179.727 177.584 -0.045 0.000 1.159 113 A CA 1.284 53.325 52.037 0.007 0.000 0.662 113 A CB -0.242 18.785 19.000 0.044 0.000 0.796 113 A HN 0.412 nan 8.150 nan 0.000 0.463 114 I N -0.194 120.306 120.570 -0.116 0.000 2.928 114 I HA -0.098 4.072 4.170 0.000 0.000 0.266 114 I C 2.188 178.263 176.117 -0.071 0.000 1.234 114 I CA 1.111 62.325 61.300 -0.144 0.000 1.483 114 I CB 0.167 38.007 38.000 -0.266 0.000 1.097 114 I HN 0.240 nan 8.210 nan 0.000 0.455 115 V N -1.427 118.479 119.914 -0.014 0.000 2.591 115 V HA -0.064 4.056 4.120 0.000 0.000 0.249 115 V C 2.117 178.219 176.094 0.014 0.000 1.053 115 V CA 1.405 63.721 62.300 0.026 0.000 1.068 115 V CB -0.589 31.277 31.823 0.071 0.000 0.689 115 V HN 0.294 nan 8.190 nan 0.000 0.462 116 E N 0.911 121.112 120.200 0.001 0.000 2.072 116 E HA -0.009 4.341 4.350 0.000 0.000 0.190 116 E C 0.328 176.903 176.600 -0.042 0.000 0.982 116 E CA 1.439 57.835 56.400 -0.008 0.000 0.803 116 E CB -1.721 27.977 29.700 -0.004 0.000 0.755 116 E HN 0.537 nan 8.360 nan 0.000 0.453 117 P HA -0.178 nan 4.420 nan 0.000 0.215 117 P C 1.668 178.895 177.300 -0.122 0.000 1.157 117 P CA 1.425 64.462 63.100 -0.104 0.000 0.874 117 P CB -0.086 31.533 31.700 -0.135 0.000 0.790 118 M N -0.202 119.331 119.600 -0.113 0.000 2.117 118 M HA -0.150 4.330 4.480 0.000 0.000 0.262 118 M C 2.021 178.255 176.300 -0.111 0.000 1.065 118 M CA 1.830 57.043 55.300 -0.144 0.000 1.114 118 M CB -0.903 31.629 32.600 -0.114 0.000 1.361 118 M HN -0.294 nan 8.290 nan 0.000 0.408 119 K N -0.501 119.877 120.400 -0.036 0.000 2.057 119 K HA -0.187 4.133 4.320 0.000 0.000 0.207 119 K C 1.705 178.231 176.600 -0.123 0.000 1.049 119 K CA 1.542 57.832 56.287 0.005 0.000 0.931 119 K CB -0.126 32.407 32.500 0.054 0.000 0.714 119 K HN 0.338 nan 8.250 nan 0.000 0.440 120 E N 0.131 120.253 120.200 -0.131 0.000 2.150 120 E HA -0.102 4.248 4.350 0.000 0.000 0.193 120 E C 2.008 178.502 176.600 -0.176 0.000 0.985 120 E CA 1.236 57.535 56.400 -0.168 0.000 0.814 120 E CB -0.300 29.327 29.700 -0.123 0.000 0.752 120 E HN 0.373 nan 8.360 nan 0.000 0.466 121 T N 2.092 116.549 114.554 -0.160 0.000 2.674 121 T HA -0.103 4.247 4.350 0.000 0.000 0.265 121 T C 2.186 176.793 174.700 -0.155 0.000 1.039 121 T CA 0.873 62.877 62.100 -0.160 0.000 1.150 121 T CB -0.328 68.432 68.868 -0.180 0.000 0.864 121 T HN 0.084 nan 8.240 nan 0.000 0.427 122 L N 0.489 121.626 121.223 -0.144 0.000 2.043 122 L HA -0.185 4.155 4.340 0.000 0.000 0.212 122 L C 2.705 179.534 176.870 -0.068 0.000 1.075 122 L CA 1.540 56.357 54.840 -0.038 0.000 0.752 122 L CB -0.497 41.649 42.059 0.146 0.000 0.891 122 L HN 0.235 nan 8.230 nan 0.000 0.432 123 K N -0.184 119.997 120.400 -0.365 0.000 2.002 123 K HA -0.169 4.151 4.320 0.000 0.000 0.209 123 K C 2.255 178.725 176.600 -0.217 0.000 1.048 123 K CA 1.492 57.461 56.287 -0.531 0.000 0.930 123 K CB -0.333 31.796 32.500 -0.619 0.000 0.714 123 K HN 0.296 nan 8.250 nan 0.000 0.438 124 A N 1.475 124.193 122.820 -0.169 0.000 1.933 124 A HA -0.168 4.152 4.320 0.000 0.000 0.218 124 A C 1.948 179.491 177.584 -0.067 0.000 1.175 124 A CA 1.414 53.387 52.037 -0.106 0.000 0.628 124 A CB -0.318 18.620 19.000 -0.102 0.000 0.814 124 A HN 0.236 nan 8.150 nan 0.000 0.444 125 R N -1.498 118.965 120.500 -0.062 0.000 2.280 125 R HA 0.272 4.612 4.340 0.000 0.000 0.195 125 R C 1.368 177.676 176.300 0.014 0.000 0.935 125 R CA 0.701 56.777 56.100 -0.039 0.000 1.033 125 R CB -0.034 30.223 30.300 -0.073 0.000 0.964 125 R HN 0.518 nan 8.270 nan 0.000 0.489 126 M N -0.449 119.193 119.600 0.069 0.000 2.337 126 M HA 0.196 4.676 4.480 0.000 0.000 0.256 126 M C 1.054 177.475 176.300 0.201 0.000 1.075 126 M CA 0.291 55.689 55.300 0.163 0.000 1.024 126 M CB 0.885 33.626 32.600 0.235 0.000 1.429 126 M HN 0.278 nan 8.290 nan 0.000 0.497 127 G N 2.264 111.125 108.800 0.102 0.000 2.622 127 G HA2 -0.413 3.547 3.960 0.000 0.000 0.307 127 G HA3 -0.413 3.547 3.960 0.000 0.000 0.307 127 G C 0.463 175.383 174.900 0.033 0.000 1.226 127 G CA 0.952 46.081 45.100 0.048 0.000 0.997 127 G HN 0.492 nan 8.290 nan 0.000 0.551 128 N N -0.018 118.621 118.700 -0.102 0.000 2.550 128 N HA 0.098 4.838 4.740 0.000 0.000 0.186 128 N C 1.666 177.045 175.510 -0.218 0.000 1.110 128 N CA 1.304 54.243 53.050 -0.185 0.000 0.912 128 N CB -0.171 38.132 38.487 -0.307 0.000 0.968 128 N HN 0.547 nan 8.380 nan 0.000 0.448 129 Y N -1.163 119.178 120.300 0.068 0.000 2.490 129 Y HA 0.151 4.701 4.550 -0.000 0.000 0.281 129 Y C 0.143 176.090 175.900 0.077 0.000 1.174 129 Y CA -0.361 57.773 58.100 0.056 0.000 1.295 129 Y CB -0.718 37.769 38.460 0.044 0.000 1.062 129 Y HN 0.054 nan 8.280 nan 0.000 0.522 130 Y N 1.642 122.014 120.300 0.120 0.000 2.379 130 Y HA 0.387 4.937 4.550 -0.000 0.000 0.337 130 Y C 0.445 176.387 175.900 0.071 0.000 1.238 130 Y CA -0.351 57.802 58.100 0.089 0.000 1.405 130 Y CB 0.623 39.112 38.460 0.049 0.000 1.310 130 Y HN -0.012 nan 8.280 nan 0.000 0.569 131 S N 2.539 117.674 115.700 -0.941 0.000 2.596 131 S HA 0.267 4.737 4.470 0.000 0.000 0.270 131 S C -0.404 173.630 174.600 -0.943 0.000 1.155 131 S CA -0.813 56.977 58.200 -0.684 0.000 0.827 131 S CB 1.465 64.512 63.200 -0.255 0.000 1.130 131 S HN 0.702 nan 8.310 nan 0.000 0.467 132 D N 0.816 120.964 120.400 -0.420 0.000 2.264 132 D HA -0.062 4.578 4.640 0.000 0.000 0.208 132 D C 0.709 176.938 176.300 -0.118 0.000 0.966 132 D CA 1.135 55.028 54.000 -0.178 0.000 0.864 132 D CB -0.201 40.593 40.800 -0.010 0.000 0.933 132 D HN 0.589 nan 8.370 nan 0.000 0.499 133 D N 0.133 120.455 120.400 -0.131 0.000 2.149 133 D HA -0.118 4.522 4.640 0.000 0.000 0.198 133 D C 2.229 178.499 176.300 -0.051 0.000 0.990 133 D CA 0.434 54.390 54.000 -0.073 0.000 0.839 133 D CB -0.045 40.715 40.800 -0.067 0.000 0.948 133 D HN 0.056 nan 8.370 nan 0.000 0.460 134 V N 0.817 120.669 119.914 -0.103 0.000 2.307 134 V HA -0.203 3.917 4.120 0.000 0.000 0.245 134 V C 2.448 178.663 176.094 0.201 0.000 1.045 134 V CA 1.700 64.025 62.300 0.041 0.000 1.024 134 V CB -0.835 30.984 31.823 -0.007 0.000 0.651 134 V HN 0.208 nan 8.190 nan 0.000 0.449 135 A N 0.610 123.512 122.820 0.137 0.000 1.940 135 A HA -0.134 4.186 4.320 0.000 0.000 0.219 135 A C 2.380 180.092 177.584 0.212 0.000 1.176 135 A CA 2.049 54.245 52.037 0.264 0.000 0.631 135 A CB -1.158 18.007 19.000 0.274 0.000 0.814 135 A HN 0.546 nan 8.150 nan 0.000 0.446 136 G N -0.768 108.101 108.800 0.114 0.000 2.402 136 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 136 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 136 G C 1.700 176.626 174.900 0.044 0.000 1.162 136 G CA 1.226 46.367 45.100 0.068 0.000 0.777 136 G HN 0.788 nan 8.290 nan 0.000 0.539 137 A N -0.105 122.723 122.820 0.013 0.000 1.969 137 A HA 0.030 4.350 4.320 0.000 0.000 0.218 137 A C 2.146 179.635 177.584 -0.159 0.000 1.169 137 A CA 1.191 53.167 52.037 -0.102 0.000 0.635 137 A CB -0.556 18.339 19.000 -0.175 0.000 0.810 137 A HN 0.511 nan 8.150 nan 0.000 0.445 138 W N -0.342 120.972 121.300 0.023 0.000 2.409 138 W HA 0.050 4.710 4.660 -0.000 0.000 0.299 138 W C 2.732 179.264 176.519 0.021 0.000 1.203 138 W CA 1.194 58.558 57.345 0.032 0.000 1.298 138 W CB -0.111 29.385 29.460 0.061 0.000 1.127 138 W HN 0.354 nan 8.180 nan 0.000 0.528 139 A N 0.382 123.329 122.820 0.212 0.000 1.940 139 A HA -0.123 4.197 4.320 0.000 0.000 0.219 139 A C 2.031 179.655 177.584 0.067 0.000 1.176 139 A CA 2.293 54.411 52.037 0.134 0.000 0.631 139 A CB -1.218 17.844 19.000 0.104 0.000 0.814 139 A HN 0.204 nan 8.150 nan 0.000 0.446 140 A N -0.636 122.195 122.820 0.018 0.000 1.898 140 A HA 0.003 4.323 4.320 0.000 0.000 0.216 140 A C 2.115 179.653 177.584 -0.077 0.000 1.181 140 A CA 1.652 53.668 52.037 -0.036 0.000 0.620 140 A CB -0.573 18.388 19.000 -0.065 0.000 0.819 140 A HN 0.637 nan 8.150 nan 0.000 0.442 141 L N -0.134 121.023 121.223 -0.110 0.000 2.046 141 L HA -0.087 4.253 4.340 0.000 0.000 0.208 141 L C 2.339 179.128 176.870 -0.135 0.000 1.077 141 L CA 1.725 56.451 54.840 -0.190 0.000 0.747 141 L CB -0.451 41.448 42.059 -0.267 0.000 0.896 141 L HN 0.140 nan 8.230 nan 0.000 0.432 142 V N 0.035 119.966 119.914 0.028 0.000 2.594 142 V HA -0.204 3.916 4.120 0.000 0.000 0.253 142 V C 2.554 178.674 176.094 0.044 0.000 1.069 142 V CA 1.596 63.972 62.300 0.127 0.000 1.082 142 V CB -1.372 30.583 31.823 0.221 0.000 0.680 142 V HN 0.656 nan 8.190 nan 0.000 0.469 143 G N -0.223 108.574 108.800 -0.004 0.000 2.422 143 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 143 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 143 G C 1.630 176.475 174.900 -0.092 0.000 1.146 143 G CA 1.184 46.265 45.100 -0.031 0.000 0.769 143 G HN 0.415 nan 8.290 nan 0.000 0.547 144 V N 0.567 120.396 119.914 -0.142 0.000 2.407 144 V HA -0.161 3.959 4.120 0.000 0.000 0.248 144 V C 2.977 178.943 176.094 -0.214 0.000 1.055 144 V CA 1.497 63.691 62.300 -0.177 0.000 1.049 144 V CB -0.308 31.377 31.823 -0.230 0.000 0.662 144 V HN 0.262 nan 8.190 nan 0.000 0.455 145 V N -0.539 119.203 119.914 -0.287 0.000 2.453 145 V HA -0.235 3.885 4.120 0.000 0.000 0.247 145 V C 2.400 178.215 176.094 -0.466 0.000 1.048 145 V CA 1.625 63.674 62.300 -0.418 0.000 1.049 145 V CB -0.686 30.736 31.823 -0.668 0.000 0.672 145 V HN 0.557 nan 8.190 nan 0.000 0.457 146 Q N 0.180 119.779 119.800 -0.335 0.000 2.170 146 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 146 Q C 2.353 178.274 176.000 -0.131 0.000 0.976 146 Q CA 1.596 57.278 55.803 -0.202 0.000 0.858 146 Q CB -0.369 28.345 28.738 -0.040 0.000 0.907 146 Q HN 0.667 nan 8.270 nan 0.000 0.433 147 A N 0.752 123.503 122.820 -0.114 0.000 2.067 147 A HA 0.018 4.338 4.320 0.000 0.000 0.219 147 A C 2.105 179.640 177.584 -0.081 0.000 1.158 147 A CA 1.293 53.282 52.037 -0.080 0.000 0.661 147 A CB -0.313 18.644 19.000 -0.071 0.000 0.801 147 A HN 0.357 nan 8.150 nan 0.000 0.452 148 A N -0.985 121.767 122.820 -0.113 0.000 2.178 148 A HA 0.471 4.791 4.320 0.000 0.000 0.211 148 A C 1.035 178.571 177.584 -0.080 0.000 1.157 148 A CA 0.013 51.996 52.037 -0.090 0.000 0.780 148 A CB -0.164 18.778 19.000 -0.097 0.000 0.828 148 A HN 0.424 nan 8.150 nan 0.000 0.476 149 L N 0.000 121.160 121.223 -0.105 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.798 54.840 -0.071 0.000 0.813 149 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502