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_E 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 0.000 176.064 176.094 -0.050 0.000 1.182 1 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 2 D N 1.901 122.277 120.400 -0.040 0.000 2.123 2 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 2 D C 2.072 178.348 176.300 -0.039 0.000 0.992 2 D CA 1.971 55.949 54.000 -0.038 0.000 0.833 2 D CB -0.054 40.728 40.800 -0.029 0.000 0.954 2 D HN 0.555 nan 8.370 nan 0.000 0.455 3 A N 1.054 123.853 122.820 -0.035 0.000 1.930 3 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 3 A C 2.319 179.878 177.584 -0.041 0.000 1.175 3 A CA 1.968 53.985 52.037 -0.034 0.000 0.627 3 A CB -0.497 18.486 19.000 -0.028 0.000 0.815 3 A HN 0.243 nan 8.150 nan 0.000 0.443 4 A N -0.684 122.107 122.820 -0.049 0.000 1.897 4 A HA 0.078 4.397 4.320 -0.000 0.000 0.215 4 A C 2.207 179.746 177.584 -0.074 0.000 1.181 4 A CA 1.516 53.517 52.037 -0.059 0.000 0.620 4 A CB -0.848 18.112 19.000 -0.067 0.000 0.821 4 A HN 0.323 nan 8.150 nan 0.000 0.443 5 V N 0.016 119.883 119.914 -0.077 0.000 2.287 5 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 5 V C 3.074 179.126 176.094 -0.070 0.000 1.053 5 V CA 2.043 64.293 62.300 -0.084 0.000 1.027 5 V CB -1.122 30.658 31.823 -0.072 0.000 0.646 5 V HN 0.611 nan 8.190 nan 0.000 0.447 6 A N -0.563 122.224 122.820 -0.055 0.000 1.940 6 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 6 A C 2.312 179.867 177.584 -0.049 0.000 1.176 6 A CA 2.252 54.261 52.037 -0.047 0.000 0.631 6 A CB -0.503 18.475 19.000 -0.037 0.000 0.814 6 A HN 0.560 nan 8.150 nan 0.000 0.446 7 K N -0.048 120.322 120.400 -0.051 0.000 2.009 7 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 7 K C 1.911 178.473 176.600 -0.063 0.000 1.049 7 K CA 2.122 58.379 56.287 -0.050 0.000 0.929 7 K CB -0.339 32.132 32.500 -0.048 0.000 0.714 7 K HN 0.428 nan 8.250 nan 0.000 0.440 8 V N -1.335 118.530 119.914 -0.081 0.000 2.346 8 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 8 V C 2.251 178.291 176.094 -0.090 0.000 1.037 8 V CA 1.336 63.576 62.300 -0.101 0.000 1.029 8 V CB -0.879 30.860 31.823 -0.139 0.000 0.663 8 V HN 0.369 nan 8.190 nan 0.000 0.454 9 C N 1.906 121.158 119.300 -0.079 0.000 2.448 9 C HA 0.248 4.708 4.460 -0.000 0.000 0.280 9 C C 2.792 177.751 174.990 -0.051 0.000 1.398 9 C CA 0.643 59.622 59.018 -0.065 0.000 1.774 9 C CB -1.640 26.066 27.740 -0.057 0.000 1.888 9 C HN 0.723 nan 8.230 nan 0.000 0.519 10 G N -0.591 108.180 108.800 -0.048 0.000 2.813 10 G HA2 0.057 4.016 3.960 -0.000 0.000 0.209 10 G HA3 0.057 4.016 3.960 -0.000 0.000 0.209 10 G C 0.636 175.514 174.900 -0.038 0.000 1.150 10 G CA 0.708 45.785 45.100 -0.038 0.000 0.785 10 G HN 0.514 nan 8.290 nan 0.000 0.535 11 S N -0.276 115.397 115.700 -0.045 0.000 2.530 11 S HA 0.332 4.801 4.470 -0.000 0.000 0.322 11 S C 0.903 175.476 174.600 -0.044 0.000 1.085 11 S CA -0.516 57.659 58.200 -0.042 0.000 1.096 11 S CB 1.475 64.647 63.200 -0.046 0.000 0.988 11 S HN 0.338 nan 8.310 nan 0.000 0.466 12 E N 3.435 123.614 120.200 -0.035 0.000 2.110 12 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 12 E C 2.118 178.697 176.600 -0.035 0.000 0.988 12 E CA 1.365 57.746 56.400 -0.032 0.000 0.804 12 E CB -0.111 29.574 29.700 -0.024 0.000 0.745 12 E HN 0.819 nan 8.360 nan 0.000 0.458 13 A N 0.998 123.797 122.820 -0.034 0.000 1.929 13 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 13 A C 2.138 179.693 177.584 -0.049 0.000 1.176 13 A CA 0.828 52.845 52.037 -0.034 0.000 0.628 13 A CB -0.410 18.573 19.000 -0.029 0.000 0.816 13 A HN 0.116 nan 8.150 nan 0.000 0.444 14 I N -0.526 120.006 120.570 -0.063 0.000 2.252 14 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 14 I C 2.406 178.450 176.117 -0.120 0.000 1.102 14 I CA 1.562 62.805 61.300 -0.094 0.000 1.385 14 I CB -0.262 37.679 38.000 -0.100 0.000 1.064 14 I HN 0.274 nan 8.210 nan 0.000 0.414 15 K N 1.007 121.347 120.400 -0.099 0.000 2.057 15 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 15 K C 2.245 178.805 176.600 -0.067 0.000 1.049 15 K CA 1.541 57.772 56.287 -0.094 0.000 0.931 15 K CB -0.330 32.129 32.500 -0.067 0.000 0.714 15 K HN 0.301 nan 8.250 nan 0.000 0.440 16 A N 1.851 124.643 122.820 -0.046 0.000 1.902 16 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 16 A C 1.836 179.411 177.584 -0.016 0.000 1.181 16 A CA 1.710 53.733 52.037 -0.023 0.000 0.623 16 A CB -0.447 18.541 19.000 -0.019 0.000 0.818 16 A HN 0.222 nan 8.150 nan 0.000 0.443 17 N N -0.040 118.640 118.700 -0.033 0.000 2.216 17 N HA -0.018 4.722 4.740 -0.000 0.000 0.183 17 N C 1.703 177.211 175.510 -0.004 0.000 1.017 17 N CA 1.040 54.083 53.050 -0.012 0.000 0.861 17 N CB -0.418 38.053 38.487 -0.027 0.000 0.986 17 N HN 0.489 nan 8.380 nan 0.000 0.428 18 L N 0.875 122.020 121.223 -0.130 0.000 2.042 18 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 18 L C 2.484 179.387 176.870 0.055 0.000 1.076 18 L CA 1.207 55.902 54.840 -0.242 0.000 0.749 18 L CB -0.216 41.585 42.059 -0.430 0.000 0.893 18 L HN 0.119 nan 8.230 nan 0.000 0.432 19 R N -0.135 120.400 120.500 0.058 0.000 2.090 19 R HA -0.126 4.214 4.340 -0.000 0.000 0.228 19 R C 2.430 178.837 176.300 0.178 0.000 1.110 19 R CA 1.298 57.487 56.100 0.148 0.000 0.973 19 R CB -0.261 30.085 30.300 0.078 0.000 0.869 19 R HN 0.449 nan 8.270 nan 0.000 0.440 20 R N 0.810 121.376 120.500 0.110 0.000 2.092 20 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 20 R C 2.046 178.411 176.300 0.108 0.000 1.119 20 R CA 1.952 58.096 56.100 0.073 0.000 0.970 20 R CB -0.419 29.899 30.300 0.031 0.000 0.864 20 R HN 0.118 nan 8.270 nan 0.000 0.440 21 S N 0.039 115.865 115.700 0.210 0.000 2.414 21 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 21 S C 1.779 176.534 174.600 0.258 0.000 1.022 21 S CA 0.343 58.697 58.200 0.257 0.000 0.958 21 S CB -0.902 62.562 63.200 0.439 0.000 0.797 21 S HN 0.587 nan 8.310 nan 0.000 0.493 22 W N 2.783 124.234 121.300 0.252 0.000 2.358 22 W HA -0.059 4.601 4.660 -0.000 0.000 0.303 22 W C 2.119 178.692 176.519 0.090 0.000 1.208 22 W CA 1.219 58.687 57.345 0.203 0.000 1.274 22 W CB -0.775 28.805 29.460 0.199 0.000 1.138 22 W HN 0.455 nan 8.180 nan 0.000 0.515 23 G N 0.765 109.549 108.800 -0.026 0.000 2.440 23 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 23 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 23 G C 1.415 176.188 174.900 -0.212 0.000 1.154 23 G CA 1.584 46.611 45.100 -0.121 0.000 0.767 23 G HN 0.215 nan 8.290 nan 0.000 0.552 24 V N 0.435 120.252 119.914 -0.161 0.000 2.379 24 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 24 V C 2.798 178.740 176.094 -0.253 0.000 1.044 24 V CA 0.993 63.198 62.300 -0.158 0.000 1.036 24 V CB -0.316 31.463 31.823 -0.073 0.000 0.664 24 V HN 0.206 nan 8.190 nan 0.000 0.453 25 L N 1.137 122.149 121.223 -0.352 0.000 2.083 25 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 25 L C 2.737 179.211 176.870 -0.661 0.000 1.083 25 L CA 2.347 56.904 54.840 -0.471 0.000 0.752 25 L CB -1.353 40.409 42.059 -0.496 0.000 0.899 25 L HN 0.582 nan 8.230 nan 0.000 0.433 26 S N -0.836 114.281 115.700 -0.973 0.000 2.500 26 S HA -0.128 4.342 4.470 -0.000 0.000 0.239 26 S C 2.049 176.434 174.600 -0.359 0.000 0.989 26 S CA 0.737 58.471 58.200 -0.776 0.000 0.951 26 S CB -0.559 62.193 63.200 -0.747 0.000 0.759 26 S HN 0.329 nan 8.310 nan 0.000 0.523 27 A N 0.833 123.484 122.820 -0.283 0.000 2.067 27 A HA 0.057 4.376 4.320 -0.000 0.000 0.219 27 A C 1.070 178.570 177.584 -0.141 0.000 1.158 27 A CA 1.238 53.175 52.037 -0.167 0.000 0.661 27 A CB -0.165 18.755 19.000 -0.132 0.000 0.801 27 A HN 0.534 nan 8.150 nan 0.000 0.452 28 D N -0.779 119.515 120.400 -0.176 0.000 2.337 28 D HA 0.238 4.878 4.640 -0.000 0.000 0.238 28 D C 0.629 176.828 176.300 -0.168 0.000 1.331 28 D CA -0.476 53.443 54.000 -0.134 0.000 0.967 28 D CB 0.316 41.053 40.800 -0.104 0.000 1.382 28 D HN -0.043 nan 8.370 nan 0.000 0.549 29 I N 1.636 122.107 120.570 -0.166 0.000 2.142 29 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 29 I C 2.237 178.266 176.117 -0.145 0.000 1.078 29 I CA 1.222 62.403 61.300 -0.199 0.000 1.343 29 I CB -0.605 37.263 38.000 -0.219 0.000 1.046 29 I HN 0.571 nan 8.210 nan 0.000 0.405 30 E N 1.019 121.168 120.200 -0.086 0.000 2.051 30 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 30 E C 2.230 178.791 176.600 -0.064 0.000 0.991 30 E CA 1.590 57.959 56.400 -0.051 0.000 0.799 30 E CB 0.013 29.705 29.700 -0.014 0.000 0.748 30 E HN 0.421 nan 8.360 nan 0.000 0.449 31 A N 0.154 122.929 122.820 -0.074 0.000 1.968 31 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 31 A C 2.331 179.854 177.584 -0.102 0.000 1.169 31 A CA 1.644 53.634 52.037 -0.077 0.000 0.638 31 A CB -0.715 18.241 19.000 -0.073 0.000 0.812 31 A HN 0.333 nan 8.150 nan 0.000 0.446 32 T N -0.095 114.381 114.554 -0.131 0.000 2.684 32 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 32 T C 1.978 176.597 174.700 -0.135 0.000 1.036 32 T CA 1.618 63.627 62.100 -0.151 0.000 1.148 32 T CB -0.620 68.132 68.868 -0.193 0.000 0.863 32 T HN 0.575 nan 8.240 nan 0.000 0.436 33 G N 1.519 110.248 108.800 -0.118 0.000 2.433 33 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.216 33 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.216 33 G C 1.410 176.254 174.900 -0.094 0.000 1.186 33 G CA 0.437 45.473 45.100 -0.105 0.000 0.779 33 G HN 0.305 nan 8.290 nan 0.000 0.543 34 L N 0.220 121.400 121.223 -0.072 0.000 2.083 34 L HA 0.090 4.430 4.340 -0.000 0.000 0.209 34 L C 2.801 179.619 176.870 -0.087 0.000 1.083 34 L CA 1.530 56.336 54.840 -0.058 0.000 0.752 34 L CB -0.807 41.230 42.059 -0.037 0.000 0.899 34 L HN 0.308 nan 8.230 nan 0.000 0.433 35 M N -1.830 117.710 119.600 -0.100 0.000 2.175 35 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 35 M C 2.223 178.435 176.300 -0.147 0.000 1.063 35 M CA 1.459 56.693 55.300 -0.111 0.000 1.119 35 M CB 0.001 32.534 32.600 -0.110 0.000 1.377 35 M HN 0.231 nan 8.290 nan 0.000 0.415 36 L N 0.158 121.280 121.223 -0.167 0.000 2.046 36 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 36 L C 2.365 179.068 176.870 -0.279 0.000 1.077 36 L CA 1.217 55.933 54.840 -0.205 0.000 0.747 36 L CB -0.252 41.689 42.059 -0.196 0.000 0.896 36 L HN 0.410 nan 8.230 nan 0.000 0.432 37 M N -1.349 118.073 119.600 -0.297 0.000 2.175 37 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 37 M C 2.528 178.494 176.300 -0.557 0.000 1.063 37 M CA 1.478 56.469 55.300 -0.516 0.000 1.119 37 M CB -1.249 31.163 32.600 -0.312 0.000 1.377 37 M HN 0.224 nan 8.290 nan 0.000 0.415 38 S N 0.885 116.441 115.700 -0.240 0.000 2.356 38 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 38 S C 1.683 176.202 174.600 -0.135 0.000 1.032 38 S CA 1.364 59.498 58.200 -0.111 0.000 1.005 38 S CB -0.132 63.030 63.200 -0.063 0.000 0.867 38 S HN 0.443 nan 8.310 nan 0.000 0.449 39 N N 1.212 119.810 118.700 -0.169 0.000 2.309 39 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 39 N C 1.590 176.997 175.510 -0.171 0.000 1.018 39 N CA 0.737 53.702 53.050 -0.141 0.000 0.876 39 N CB -0.550 37.854 38.487 -0.139 0.000 0.972 39 N HN 0.382 nan 8.380 nan 0.000 0.434 40 L N -0.064 120.969 121.223 -0.316 0.000 2.056 40 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 40 L C 1.498 178.258 176.870 -0.182 0.000 1.078 40 L CA 1.469 56.105 54.840 -0.339 0.000 0.749 40 L CB -0.515 41.189 42.059 -0.592 0.000 0.901 40 L HN -0.095 nan 8.230 nan 0.000 0.433 41 F N -0.688 119.210 119.950 -0.086 0.000 2.407 41 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 41 F C 2.338 178.116 175.800 -0.038 0.000 1.097 41 F CA 1.022 58.984 58.000 -0.063 0.000 1.422 41 F CB -1.630 37.313 39.000 -0.094 0.000 1.067 41 F HN 0.069 nan 8.300 nan 0.000 0.539 42 T N 0.341 114.962 114.554 0.112 0.000 2.781 42 T HA 0.007 4.356 4.350 -0.000 0.000 0.252 42 T C 2.282 177.003 174.700 0.036 0.000 1.039 42 T CA 0.784 62.916 62.100 0.053 0.000 1.147 42 T CB -0.415 68.459 68.868 0.011 0.000 0.865 42 T HN 0.101 nan 8.240 nan 0.000 0.423 43 L N 0.104 121.334 121.223 0.010 0.000 2.201 43 L HA 0.062 4.402 4.340 -0.000 0.000 0.212 43 L C 1.213 178.103 176.870 0.034 0.000 1.105 43 L CA 0.948 55.793 54.840 0.009 0.000 0.775 43 L CB -0.151 41.898 42.059 -0.016 0.000 0.913 43 L HN 0.006 nan 8.230 nan 0.000 0.440 44 R N -0.109 120.428 120.500 0.062 0.000 2.681 44 R HA 0.206 4.546 4.340 -0.000 0.000 0.277 44 R C -1.794 174.604 176.300 0.164 0.000 1.563 44 R CA -1.619 54.541 56.100 0.101 0.000 1.673 44 R CB 0.394 30.753 30.300 0.099 0.000 1.258 44 R HN 0.001 nan 8.270 nan 0.000 0.650 45 P HA -0.212 nan 4.420 nan 0.000 0.218 45 P C 0.629 177.985 177.300 0.094 0.000 1.146 45 P CA 1.336 64.500 63.100 0.107 0.000 0.813 45 P CB 0.285 32.018 31.700 0.055 0.000 0.778 46 D N -0.035 120.427 120.400 0.102 0.000 2.310 46 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 46 D C 1.423 177.810 176.300 0.145 0.000 0.965 46 D CA 1.651 55.703 54.000 0.086 0.000 0.879 46 D CB -1.331 39.521 40.800 0.087 0.000 0.921 46 D HN 0.264 nan 8.370 nan 0.000 0.510 47 T N -1.926 112.802 114.554 0.291 0.000 3.088 47 T HA 0.036 4.386 4.350 -0.000 0.000 0.259 47 T C 1.665 176.713 174.700 0.581 0.000 1.122 47 T CA 0.126 62.553 62.100 0.544 0.000 1.095 47 T CB -0.110 69.123 68.868 0.609 0.000 0.930 47 T HN 0.109 nan 8.240 nan 0.000 0.508 48 K N 1.545 122.090 120.400 0.241 0.000 2.209 48 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 48 K C 2.652 179.279 176.600 0.044 0.000 1.048 48 K CA 1.674 57.950 56.287 -0.019 0.000 0.940 48 K CB -0.637 31.689 32.500 -0.289 0.000 0.729 48 K HN 0.683 nan 8.250 nan 0.000 0.451 49 T N -0.505 114.007 114.554 -0.071 0.000 2.699 49 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 49 T C 1.792 176.361 174.700 -0.218 0.000 1.036 49 T CA 1.330 63.301 62.100 -0.214 0.000 1.147 49 T CB -0.718 67.905 68.868 -0.408 0.000 0.862 49 T HN 0.159 nan 8.240 nan 0.000 0.446 50 Y N 1.083 121.375 120.300 -0.013 0.000 2.315 50 Y HA 0.150 4.700 4.550 -0.000 0.000 0.288 50 Y C 1.486 177.153 175.900 -0.389 0.000 1.154 50 Y CA 0.127 58.080 58.100 -0.245 0.000 1.229 50 Y CB -0.787 37.417 38.460 -0.425 0.000 0.980 50 Y HN 0.283 nan 8.280 nan 0.000 0.540 51 F N -0.327 119.691 119.950 0.114 0.000 2.819 51 F HA 0.126 4.653 4.527 -0.000 0.000 0.294 51 F C 1.791 177.566 175.800 -0.042 0.000 1.166 51 F CA -0.108 57.910 58.000 0.030 0.000 1.374 51 F CB -0.818 38.201 39.000 0.031 0.000 0.956 51 F HN -0.012 nan 8.300 nan 0.000 0.509 52 T N -1.983 112.613 114.554 0.070 0.000 2.665 52 T HA -0.323 4.026 4.350 -0.000 0.000 0.268 52 T C 2.194 176.913 174.700 0.031 0.000 1.035 52 T CA 1.387 63.501 62.100 0.023 0.000 1.151 52 T CB -0.352 68.513 68.868 -0.005 0.000 0.862 52 T HN 0.356 nan 8.240 nan 0.000 0.438 53 R N 0.984 121.509 120.500 0.041 0.000 2.159 53 R HA 0.007 4.347 4.340 -0.000 0.000 0.237 53 R C 2.171 178.504 176.300 0.055 0.000 1.131 53 R CA 1.059 57.185 56.100 0.043 0.000 0.982 53 R CB -0.490 29.839 30.300 0.047 0.000 0.868 53 R HN 0.498 nan 8.270 nan 0.000 0.453 54 L N -0.425 120.842 121.223 0.073 0.000 2.492 54 L HA 0.165 4.505 4.340 -0.000 0.000 0.223 54 L C 1.356 178.247 176.870 0.034 0.000 1.132 54 L CA 0.401 55.281 54.840 0.067 0.000 0.850 54 L CB -0.260 41.849 42.059 0.083 0.000 0.966 54 L HN 0.517 nan 8.230 nan 0.000 0.454 55 G N 0.504 109.313 108.800 0.016 0.000 2.499 55 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 55 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 55 G C -0.489 174.391 174.900 -0.034 0.000 1.251 55 G CA -0.150 44.947 45.100 -0.005 0.000 0.917 55 G HN 0.201 nan 8.290 nan 0.000 0.580 56 D N 1.446 121.826 120.400 -0.033 0.000 2.383 56 D HA 0.339 4.979 4.640 -0.000 0.000 0.245 56 D C 2.010 178.276 176.300 -0.058 0.000 1.263 56 D CA 0.566 54.534 54.000 -0.053 0.000 0.936 56 D CB 0.745 41.524 40.800 -0.034 0.000 1.053 56 D HN 1.112 nan 8.370 nan 0.000 0.507 57 V N 1.976 121.815 119.914 -0.124 0.000 2.913 57 V HA -0.150 3.970 4.120 -0.000 0.000 0.260 57 V C 1.750 177.821 176.094 -0.038 0.000 1.098 57 V CA 1.051 63.279 62.300 -0.120 0.000 1.121 57 V CB -0.534 31.020 31.823 -0.449 0.000 0.714 57 V HN 0.277 nan 8.190 nan 0.000 0.487 58 Q N 0.368 120.137 119.800 -0.052 0.000 2.472 58 Q HA 0.106 4.446 4.340 -0.000 0.000 0.208 58 Q C 2.035 178.038 176.000 0.005 0.000 0.958 58 Q CA 0.822 56.621 55.803 -0.007 0.000 0.932 58 Q CB -0.274 28.450 28.738 -0.024 0.000 1.007 58 Q HN 0.660 nan 8.270 nan 0.000 0.508 59 K N -0.786 119.615 120.400 0.001 0.000 2.365 59 K HA 0.031 4.350 4.320 -0.000 0.000 0.199 59 K C 1.034 177.643 176.600 0.015 0.000 1.045 59 K CA 0.493 56.784 56.287 0.006 0.000 0.962 59 K CB -0.054 32.449 32.500 0.004 0.000 0.759 59 K HN 0.339 nan 8.250 nan 0.000 0.469 60 G N 1.883 110.699 108.800 0.027 0.000 2.583 60 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.292 60 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.292 60 G C 0.675 175.592 174.900 0.027 0.000 1.203 60 G CA 0.632 45.750 45.100 0.029 0.000 0.987 60 G HN 0.295 nan 8.290 nan 0.000 0.554 61 K N 0.887 121.298 120.400 0.018 0.000 2.211 61 K HA 0.104 4.424 4.320 -0.000 0.000 0.204 61 K C 2.899 179.511 176.600 0.020 0.000 1.047 61 K CA 2.126 58.423 56.287 0.018 0.000 0.935 61 K CB -0.523 31.982 32.500 0.008 0.000 0.728 61 K HN 0.870 nan 8.250 nan 0.000 0.452 62 A N 1.352 124.182 122.820 0.016 0.000 1.933 62 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 62 A C 1.088 178.683 177.584 0.019 0.000 1.175 62 A CA 1.090 53.136 52.037 0.014 0.000 0.628 62 A CB -0.462 18.543 19.000 0.009 0.000 0.814 62 A HN 0.386 nan 8.150 nan 0.000 0.444 63 N N 0.498 119.212 118.700 0.023 0.000 2.402 63 N HA 0.104 4.844 4.740 -0.000 0.000 0.252 63 N C 1.064 176.599 175.510 0.041 0.000 1.118 63 N CA 0.676 53.743 53.050 0.029 0.000 0.945 63 N CB 0.797 39.300 38.487 0.027 0.000 1.147 63 N HN 0.297 nan 8.380 nan 0.000 0.495 64 S N 3.787 119.511 115.700 0.039 0.000 2.419 64 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 64 S C 1.388 176.026 174.600 0.063 0.000 1.016 64 S CA 0.809 59.036 58.200 0.046 0.000 0.974 64 S CB -0.079 63.144 63.200 0.038 0.000 0.786 64 S HN 0.591 nan 8.310 nan 0.000 0.492 65 K N 0.433 120.872 120.400 0.066 0.000 2.097 65 K HA 0.094 4.413 4.320 -0.000 0.000 0.205 65 K C 2.062 178.738 176.600 0.126 0.000 1.050 65 K CA 1.097 57.437 56.287 0.089 0.000 0.938 65 K CB -0.393 32.154 32.500 0.078 0.000 0.718 65 K HN 0.311 nan 8.250 nan 0.000 0.442 66 L N 1.474 122.762 121.223 0.108 0.000 2.093 66 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 66 L C 2.240 179.194 176.870 0.141 0.000 1.085 66 L CA 1.466 56.387 54.840 0.134 0.000 0.755 66 L CB -0.302 41.813 42.059 0.094 0.000 0.904 66 L HN 0.035 nan 8.230 nan 0.000 0.435 67 R N -0.241 120.316 120.500 0.096 0.000 2.080 67 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 67 R C 2.107 178.459 176.300 0.085 0.000 1.137 67 R CA 1.559 57.703 56.100 0.074 0.000 0.943 67 R CB -1.089 29.244 30.300 0.055 0.000 0.846 67 R HN 0.556 nan 8.270 nan 0.000 0.431 68 G N -0.739 108.119 108.800 0.097 0.000 2.442 68 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 68 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 68 G C 1.339 176.303 174.900 0.106 0.000 1.141 68 G CA 1.372 46.530 45.100 0.096 0.000 0.763 68 G HN 0.502 nan 8.290 nan 0.000 0.554 69 H N 0.931 120.050 119.070 0.081 0.000 2.299 69 H HA 0.193 4.749 4.556 -0.000 0.000 0.302 69 H C 2.663 178.034 175.328 0.071 0.000 1.078 69 H CA 1.908 58.013 56.048 0.096 0.000 1.323 69 H CB -0.259 29.577 29.762 0.124 0.000 1.381 69 H HN 0.253 nan 8.280 nan 0.000 0.498 70 A N 0.379 123.216 122.820 0.029 0.000 1.969 70 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 70 A C 2.495 180.039 177.584 -0.066 0.000 1.169 70 A CA 1.470 53.488 52.037 -0.032 0.000 0.635 70 A CB -0.707 18.311 19.000 0.029 0.000 0.810 70 A HN 0.534 nan 8.150 nan 0.000 0.445 71 I N -0.781 119.785 120.570 -0.007 0.000 2.233 71 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 71 I C 2.545 178.718 176.117 0.093 0.000 1.093 71 I CA 1.640 62.963 61.300 0.038 0.000 1.380 71 I CB -0.457 37.612 38.000 0.116 0.000 1.067 71 I HN 0.222 nan 8.210 nan 0.000 0.413 72 T N 1.575 116.177 114.554 0.080 0.000 2.746 72 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 72 T C 1.936 176.619 174.700 -0.029 0.000 1.039 72 T CA 1.541 63.700 62.100 0.100 0.000 1.142 72 T CB -0.391 68.496 68.868 0.031 0.000 0.866 72 T HN 0.396 nan 8.240 nan 0.000 0.444 73 L N 0.878 121.987 121.223 -0.190 0.000 2.141 73 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 73 L C 2.207 178.957 176.870 -0.199 0.000 1.094 73 L CA 1.463 56.158 54.840 -0.241 0.000 0.763 73 L CB -0.881 41.015 42.059 -0.271 0.000 0.908 73 L HN 0.129 nan 8.230 nan 0.000 0.437 74 T N -1.025 113.439 114.554 -0.150 0.000 2.915 74 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 74 T C 1.406 175.990 174.700 -0.193 0.000 1.071 74 T CA 1.354 63.374 62.100 -0.133 0.000 1.132 74 T CB -0.395 68.386 68.868 -0.145 0.000 0.878 74 T HN 0.422 nan 8.240 nan 0.000 0.479 75 Y N 1.146 121.413 120.300 -0.055 0.000 2.516 75 Y HA 0.289 4.839 4.550 -0.000 0.000 0.291 75 Y C 2.488 178.251 175.900 -0.229 0.000 1.131 75 Y CA -0.033 58.022 58.100 -0.076 0.000 1.281 75 Y CB -0.479 37.967 38.460 -0.024 0.000 1.013 75 Y HN 0.219 nan 8.280 nan 0.000 0.554 76 A N -0.035 122.615 122.820 -0.284 0.000 1.897 76 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 76 A C 2.140 179.193 177.584 -0.885 0.000 1.181 76 A CA 1.137 52.731 52.037 -0.737 0.000 0.620 76 A CB -0.882 17.403 19.000 -1.192 0.000 0.821 76 A HN 0.426 nan 8.150 nan 0.000 0.443 77 L N -0.298 120.583 121.223 -0.570 0.000 2.083 77 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 77 L C 2.507 179.037 176.870 -0.565 0.000 1.083 77 L CA 1.761 56.401 54.840 -0.334 0.000 0.752 77 L CB -0.711 41.347 42.059 -0.002 0.000 0.899 77 L HN 0.628 nan 8.230 nan 0.000 0.433 78 N N 0.182 118.405 118.700 -0.796 0.000 2.142 78 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 78 N C 1.887 177.122 175.510 -0.459 0.000 1.023 78 N CA 1.006 53.464 53.050 -0.987 0.000 0.852 78 N CB 0.040 38.263 38.487 -0.441 0.000 0.998 78 N HN 0.218 nan 8.380 nan 0.000 0.424 79 N N 0.360 118.909 118.700 -0.253 0.000 2.104 79 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 79 N C 1.324 176.838 175.510 0.006 0.000 1.024 79 N CA 1.232 54.231 53.050 -0.085 0.000 0.853 79 N CB -0.386 38.096 38.487 -0.010 0.000 1.008 79 N HN 0.189 nan 8.380 nan 0.000 0.424 80 F N 0.607 120.497 119.950 -0.101 0.000 2.102 80 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 80 F C 2.516 178.218 175.800 -0.163 0.000 1.105 80 F CA 0.432 58.379 58.000 -0.090 0.000 1.239 80 F CB -1.102 37.860 39.000 -0.065 0.000 0.991 80 F HN -0.120 nan 8.300 nan 0.000 0.474 81 V N 0.022 119.890 119.914 -0.076 0.000 2.407 81 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 81 V C 1.748 177.772 176.094 -0.117 0.000 1.055 81 V CA 1.928 64.126 62.300 -0.171 0.000 1.049 81 V CB -0.563 31.037 31.823 -0.372 0.000 0.662 81 V HN 0.189 nan 8.190 nan 0.000 0.455 82 D N -0.260 120.072 120.400 -0.113 0.000 2.371 82 D HA -0.033 4.607 4.640 -0.000 0.000 0.221 82 D C 2.012 178.305 176.300 -0.012 0.000 0.986 82 D CA 0.817 54.788 54.000 -0.049 0.000 0.899 82 D CB 0.137 40.914 40.800 -0.038 0.000 0.902 82 D HN 0.393 nan 8.370 nan 0.000 0.530 83 S N -0.268 115.436 115.700 0.006 0.000 2.556 83 S HA 0.175 4.645 4.470 -0.000 0.000 0.216 83 S C 1.925 176.520 174.600 -0.009 0.000 0.970 83 S CA -0.257 57.955 58.200 0.020 0.000 0.912 83 S CB 0.455 63.698 63.200 0.073 0.000 0.790 83 S HN 0.227 nan 8.310 nan 0.000 0.504 84 L N 1.148 122.353 121.223 -0.030 0.000 2.201 84 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 84 L C 1.544 178.391 176.870 -0.039 0.000 1.105 84 L CA 0.927 55.737 54.840 -0.050 0.000 0.775 84 L CB -0.280 41.738 42.059 -0.068 0.000 0.913 84 L HN 0.202 nan 8.230 nan 0.000 0.440 85 D N -0.756 119.629 120.400 -0.025 0.000 2.355 85 D HA -0.047 4.593 4.640 -0.000 0.000 0.218 85 D C 0.248 176.537 176.300 -0.018 0.000 1.004 85 D CA 0.725 54.712 54.000 -0.020 0.000 0.880 85 D CB 0.260 41.052 40.800 -0.013 0.000 0.911 85 D HN 0.162 nan 8.370 nan 0.000 0.528 86 D N -0.239 120.151 120.400 -0.016 0.000 2.440 86 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 86 D C -1.921 174.369 176.300 -0.018 0.000 1.180 86 D CA -2.263 51.729 54.000 -0.014 0.000 0.894 86 D CB 2.063 42.859 40.800 -0.007 0.000 1.111 86 D HN -0.238 nan 8.370 nan 0.000 0.544 87 P HA -0.204 nan 4.420 nan 0.000 0.216 87 P C 1.362 178.647 177.300 -0.025 0.000 1.154 87 P CA 1.451 64.533 63.100 -0.030 0.000 0.865 87 P CB 0.199 31.880 31.700 -0.031 0.000 0.789 88 S N -0.982 114.708 115.700 -0.017 0.000 2.406 88 S HA -0.122 4.347 4.470 -0.000 0.000 0.228 88 S C 2.135 176.731 174.600 -0.007 0.000 1.020 88 S CA 0.615 58.806 58.200 -0.014 0.000 0.965 88 S CB -0.793 62.399 63.200 -0.012 0.000 0.798 88 S HN 0.052 nan 8.310 nan 0.000 0.488 89 R N 0.298 120.798 120.500 -0.001 0.000 2.073 89 R HA 0.082 4.422 4.340 -0.000 0.000 0.229 89 R C 2.323 178.639 176.300 0.028 0.000 1.120 89 R CA 1.154 57.262 56.100 0.013 0.000 0.967 89 R CB -0.449 29.860 30.300 0.015 0.000 0.862 89 R HN 0.445 nan 8.270 nan 0.000 0.436 90 L N 1.780 123.010 121.223 0.013 0.000 2.083 90 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 90 L C 2.267 179.134 176.870 -0.005 0.000 1.083 90 L CA 1.856 56.701 54.840 0.009 0.000 0.752 90 L CB -0.477 41.555 42.059 -0.045 0.000 0.899 90 L HN 0.106 nan 8.230 nan 0.000 0.433 91 K N -0.800 119.589 120.400 -0.018 0.000 2.026 91 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 91 K C 2.342 178.941 176.600 -0.002 0.000 1.048 91 K CA 1.851 58.124 56.287 -0.023 0.000 0.929 91 K CB -0.380 32.104 32.500 -0.027 0.000 0.713 91 K HN 0.692 nan 8.250 nan 0.000 0.439 92 C N -0.955 118.348 119.300 0.005 0.000 2.446 92 C HA 0.105 4.565 4.460 -0.000 0.000 0.279 92 C C 2.357 177.356 174.990 0.016 0.000 1.366 92 C CA -0.209 58.809 59.018 0.001 0.000 1.763 92 C CB -0.683 27.052 27.740 -0.008 0.000 1.929 92 C HN 0.206 nan 8.230 nan 0.000 0.509 93 V N 1.194 121.149 119.914 0.069 0.000 2.453 93 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 93 V C 2.811 179.069 176.094 0.274 0.000 1.048 93 V CA 2.049 64.439 62.300 0.150 0.000 1.049 93 V CB -0.316 31.659 31.823 0.254 0.000 0.672 93 V HN 0.534 nan 8.190 nan 0.000 0.457 94 V N -0.267 119.778 119.914 0.219 0.000 2.453 94 V HA -0.192 3.927 4.120 -0.000 0.000 0.247 94 V C 2.325 178.491 176.094 0.121 0.000 1.048 94 V CA 1.698 64.122 62.300 0.206 0.000 1.049 94 V CB -0.501 31.295 31.823 -0.045 0.000 0.672 94 V HN 0.612 nan 8.190 nan 0.000 0.457 95 E N 0.244 120.469 120.200 0.042 0.000 2.110 95 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 95 E C 2.161 178.759 176.600 -0.005 0.000 0.988 95 E CA 1.404 57.809 56.400 0.008 0.000 0.804 95 E CB -0.112 29.581 29.700 -0.012 0.000 0.745 95 E HN 0.493 nan 8.360 nan 0.000 0.458 96 K N 0.790 121.157 120.400 -0.056 0.000 2.026 96 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 96 K C 1.566 178.053 176.600 -0.188 0.000 1.048 96 K CA 1.424 57.602 56.287 -0.182 0.000 0.929 96 K CB -0.360 31.937 32.500 -0.340 0.000 0.713 96 K HN 0.004 nan 8.250 nan 0.000 0.439 97 F N 0.653 120.689 119.950 0.143 0.000 2.325 97 F HA 0.192 4.718 4.527 -0.000 0.000 0.299 97 F C 2.264 178.221 175.800 0.263 0.000 1.090 97 F CA 0.734 58.864 58.000 0.218 0.000 1.392 97 F CB -0.728 38.450 39.000 0.296 0.000 1.053 97 F HN 0.165 nan 8.300 nan 0.000 0.521 98 A N -0.210 122.766 122.820 0.259 0.000 1.933 98 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 98 A C 2.391 180.056 177.584 0.134 0.000 1.175 98 A CA 1.787 53.901 52.037 0.128 0.000 0.628 98 A CB -1.165 17.840 19.000 0.007 0.000 0.814 98 A HN 0.161 nan 8.150 nan 0.000 0.444 99 V N 0.674 120.639 119.914 0.085 0.000 2.407 99 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 99 V C 2.157 178.283 176.094 0.054 0.000 1.055 99 V CA 2.346 64.673 62.300 0.046 0.000 1.049 99 V CB -1.139 30.686 31.823 0.004 0.000 0.662 99 V HN 0.660 nan 8.190 nan 0.000 0.455 100 N N -0.763 117.983 118.700 0.076 0.000 2.223 100 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 100 N C 1.730 177.170 175.510 -0.116 0.000 1.016 100 N CA 1.420 54.467 53.050 -0.005 0.000 0.863 100 N CB -0.207 38.295 38.487 0.024 0.000 0.983 100 N HN 0.632 nan 8.380 nan 0.000 0.429 101 H N -0.176 118.962 119.070 0.114 0.000 2.415 101 H HA 0.169 4.725 4.556 -0.000 0.000 0.297 101 H C 1.859 177.211 175.328 0.039 0.000 1.048 101 H CA 0.663 56.767 56.048 0.093 0.000 1.365 101 H CB 0.086 29.920 29.762 0.120 0.000 1.421 101 H HN 0.116 nan 8.280 nan 0.000 0.533 102 I N 0.845 121.488 120.570 0.122 0.000 2.194 102 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 102 I C 1.474 177.616 176.117 0.042 0.000 1.093 102 I CA 1.197 62.535 61.300 0.064 0.000 1.355 102 I CB -0.169 37.855 38.000 0.041 0.000 1.046 102 I HN 0.342 nan 8.210 nan 0.000 0.413 103 N N 0.790 119.507 118.700 0.029 0.000 2.453 103 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 103 N C 1.082 176.599 175.510 0.012 0.000 1.041 103 N CA 0.846 53.905 53.050 0.015 0.000 0.900 103 N CB -0.122 38.368 38.487 0.004 0.000 0.961 103 N HN 0.267 nan 8.380 nan 0.000 0.443 104 R N 0.680 121.185 120.500 0.008 0.000 2.552 104 R HA 0.228 4.567 4.340 -0.000 0.000 0.314 104 R C 0.031 176.357 176.300 0.043 0.000 1.041 104 R CA -0.364 55.740 56.100 0.006 0.000 1.076 104 R CB -0.258 30.016 30.300 -0.042 0.000 1.290 104 R HN 0.149 nan 8.270 nan 0.000 0.563 105 K N 0.575 121.006 120.400 0.052 0.000 3.160 105 K HA -0.135 4.184 4.320 -0.000 0.000 0.280 105 K C -0.213 176.422 176.600 0.058 0.000 1.154 105 K CA 0.626 56.957 56.287 0.073 0.000 0.822 105 K CB -0.998 31.569 32.500 0.111 0.000 1.239 105 K HN 0.107 nan 8.250 nan 0.000 0.489 106 I N 2.065 122.650 120.570 0.026 0.000 2.337 106 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 106 I C 1.457 177.596 176.117 0.038 0.000 1.046 106 I CA 0.090 61.374 61.300 -0.026 0.000 1.324 106 I CB 0.722 38.772 38.000 0.082 0.000 1.409 106 I HN 0.171 nan 8.210 nan 0.000 0.494 107 S N 4.284 120.001 115.700 0.029 0.000 2.645 107 S HA 0.391 4.861 4.470 -0.000 0.000 0.266 107 S C 1.383 176.022 174.600 0.064 0.000 1.258 107 S CA -0.121 58.107 58.200 0.047 0.000 0.990 107 S CB 1.399 64.632 63.200 0.056 0.000 0.967 107 S HN 0.771 nan 8.310 nan 0.000 0.556 108 G N 0.228 109.054 108.800 0.044 0.000 2.450 108 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 108 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 108 G C 0.904 175.866 174.900 0.103 0.000 1.130 108 G CA 0.779 45.910 45.100 0.052 0.000 0.760 108 G HN 0.791 nan 8.290 nan 0.000 0.557 109 D N 0.907 121.357 120.400 0.083 0.000 2.123 109 D HA 0.006 4.646 4.640 -0.000 0.000 0.200 109 D C 2.832 179.187 176.300 0.091 0.000 0.976 109 D CA 1.055 55.105 54.000 0.084 0.000 0.831 109 D CB -0.218 40.624 40.800 0.070 0.000 0.974 109 D HN 0.320 nan 8.370 nan 0.000 0.469 110 A N 0.557 123.425 122.820 0.081 0.000 1.969 110 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 110 A C 1.993 179.593 177.584 0.027 0.000 1.169 110 A CA 0.697 52.756 52.037 0.038 0.000 0.635 110 A CB -0.859 18.083 19.000 -0.097 0.000 0.810 110 A HN 0.164 nan 8.150 nan 0.000 0.445 111 F N 1.064 120.979 119.950 -0.058 0.000 2.171 111 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 111 F C 2.349 178.138 175.800 -0.018 0.000 1.090 111 F CA 1.366 59.331 58.000 -0.058 0.000 1.293 111 F CB -0.514 38.437 39.000 -0.081 0.000 1.013 111 F HN 0.246 nan 8.300 nan 0.000 0.486 112 G N -0.459 108.427 108.800 0.143 0.000 2.479 112 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.220 112 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.220 112 G C 1.803 176.702 174.900 -0.002 0.000 1.115 112 G CA 0.635 45.782 45.100 0.078 0.000 0.757 112 G HN 0.560 nan 8.290 nan 0.000 0.560 113 A N 0.527 123.334 122.820 -0.022 0.000 2.084 113 A HA -0.072 4.248 4.320 -0.000 0.000 0.221 113 A C 2.214 179.757 177.584 -0.068 0.000 1.161 113 A CA 1.433 53.459 52.037 -0.018 0.000 0.653 113 A CB -0.267 18.745 19.000 0.019 0.000 0.802 113 A HN 0.401 nan 8.150 nan 0.000 0.457 114 I N -0.728 119.752 120.570 -0.150 0.000 2.676 114 I HA -0.102 4.068 4.170 -0.000 0.000 0.259 114 I C 2.128 178.186 176.117 -0.098 0.000 1.194 114 I CA 0.758 61.953 61.300 -0.175 0.000 1.473 114 I CB -0.073 37.739 38.000 -0.313 0.000 1.096 114 I HN 0.111 nan 8.210 nan 0.000 0.443 115 V N 0.971 120.860 119.914 -0.043 0.000 2.255 115 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 115 V C 2.494 178.586 176.094 -0.002 0.000 1.051 115 V CA 2.018 64.322 62.300 0.008 0.000 1.018 115 V CB -0.768 31.080 31.823 0.042 0.000 0.641 115 V HN 0.412 nan 8.190 nan 0.000 0.445 116 E N -0.359 119.834 120.200 -0.012 0.000 2.072 116 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 116 E C 0.157 176.726 176.600 -0.051 0.000 0.985 116 E CA 1.262 57.651 56.400 -0.018 0.000 0.801 116 E CB -1.952 27.740 29.700 -0.012 0.000 0.750 116 E HN 0.506 nan 8.360 nan 0.000 0.452 117 P HA -0.180 nan 4.420 nan 0.000 0.216 117 P C 1.669 178.891 177.300 -0.131 0.000 1.154 117 P CA 1.403 64.435 63.100 -0.113 0.000 0.865 117 P CB -0.116 31.497 31.700 -0.145 0.000 0.789 118 M N -0.127 119.399 119.600 -0.124 0.000 2.117 118 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 118 M C 2.033 178.254 176.300 -0.132 0.000 1.065 118 M CA 1.826 57.029 55.300 -0.162 0.000 1.114 118 M CB -0.972 31.549 32.600 -0.132 0.000 1.361 118 M HN -0.284 nan 8.290 nan 0.000 0.408 119 K N -0.481 119.886 120.400 -0.055 0.000 2.057 119 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 119 K C 1.801 178.324 176.600 -0.128 0.000 1.049 119 K CA 1.603 57.882 56.287 -0.013 0.000 0.931 119 K CB -0.126 32.393 32.500 0.032 0.000 0.714 119 K HN 0.291 nan 8.250 nan 0.000 0.440 120 E N 0.117 120.238 120.200 -0.132 0.000 2.110 120 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 120 E C 2.034 178.531 176.600 -0.172 0.000 0.988 120 E CA 1.537 57.840 56.400 -0.161 0.000 0.804 120 E CB -0.336 29.290 29.700 -0.122 0.000 0.745 120 E HN 0.406 nan 8.360 nan 0.000 0.458 121 T N 1.754 116.210 114.554 -0.163 0.000 2.777 121 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 121 T C 2.174 176.781 174.700 -0.155 0.000 1.040 121 T CA 0.676 62.678 62.100 -0.163 0.000 1.141 121 T CB -0.175 68.580 68.868 -0.188 0.000 0.868 121 T HN 0.071 nan 8.240 nan 0.000 0.444 122 L N 0.391 121.526 121.223 -0.147 0.000 2.056 122 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 122 L C 2.694 179.520 176.870 -0.073 0.000 1.078 122 L CA 1.381 56.194 54.840 -0.045 0.000 0.749 122 L CB -0.418 41.706 42.059 0.107 0.000 0.901 122 L HN 0.197 nan 8.230 nan 0.000 0.433 123 K N 0.045 120.200 120.400 -0.408 0.000 2.009 123 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 123 K C 2.232 178.697 176.600 -0.224 0.000 1.049 123 K CA 1.542 57.474 56.287 -0.591 0.000 0.929 123 K CB -0.349 31.753 32.500 -0.664 0.000 0.714 123 K HN 0.282 nan 8.250 nan 0.000 0.440 124 A N 1.541 124.256 122.820 -0.174 0.000 1.933 124 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 124 A C 2.011 179.554 177.584 -0.069 0.000 1.175 124 A CA 1.337 53.309 52.037 -0.109 0.000 0.628 124 A CB -0.311 18.626 19.000 -0.105 0.000 0.814 124 A HN 0.210 nan 8.150 nan 0.000 0.444 125 R N -1.448 119.013 120.500 -0.065 0.000 2.210 125 R HA 0.209 4.549 4.340 -0.000 0.000 0.203 125 R C 1.690 177.996 176.300 0.011 0.000 1.010 125 R CA 0.932 57.006 56.100 -0.045 0.000 1.008 125 R CB -0.144 30.109 30.300 -0.079 0.000 0.923 125 R HN 0.526 nan 8.270 nan 0.000 0.469 126 M N -0.336 119.302 119.600 0.064 0.000 2.465 126 M HA 0.130 4.610 4.480 -0.000 0.000 0.249 126 M C 1.169 177.579 176.300 0.184 0.000 1.130 126 M CA 0.470 55.870 55.300 0.165 0.000 1.067 126 M CB 0.397 33.154 32.600 0.262 0.000 1.394 126 M HN 0.285 nan 8.290 nan 0.000 0.483 127 G N 1.932 110.784 108.800 0.086 0.000 2.651 127 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.315 127 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.315 127 G C 0.450 175.361 174.900 0.019 0.000 1.258 127 G CA 0.629 45.747 45.100 0.030 0.000 1.002 127 G HN 0.446 nan 8.290 nan 0.000 0.551 128 N N 0.314 118.946 118.700 -0.113 0.000 2.521 128 N HA 0.073 4.813 4.740 -0.000 0.000 0.188 128 N C 1.441 176.833 175.510 -0.197 0.000 1.146 128 N CA 0.752 53.698 53.050 -0.172 0.000 0.893 128 N CB -0.154 38.168 38.487 -0.274 0.000 0.975 128 N HN 0.522 nan 8.380 nan 0.000 0.451 129 Y N -0.845 119.498 120.300 0.071 0.000 2.490 129 Y HA 0.071 4.621 4.550 -0.000 0.000 0.281 129 Y C 0.512 176.453 175.900 0.069 0.000 1.174 129 Y CA -0.609 57.523 58.100 0.054 0.000 1.295 129 Y CB -0.648 37.838 38.460 0.043 0.000 1.062 129 Y HN 0.029 nan 8.280 nan 0.000 0.522 130 Y N 1.575 121.945 120.300 0.116 0.000 2.411 130 Y HA 0.371 4.921 4.550 -0.000 0.000 0.333 130 Y C 0.494 176.436 175.900 0.070 0.000 1.186 130 Y CA -0.432 57.720 58.100 0.087 0.000 1.381 130 Y CB 0.598 39.086 38.460 0.048 0.000 1.273 130 Y HN -0.016 nan 8.280 nan 0.000 0.546 131 S N 2.938 118.083 115.700 -0.925 0.000 2.607 131 S HA 0.291 4.761 4.470 -0.000 0.000 0.273 131 S C -0.205 173.892 174.600 -0.838 0.000 1.148 131 S CA -0.837 56.992 58.200 -0.619 0.000 0.833 131 S CB 1.547 64.603 63.200 -0.240 0.000 1.130 131 S HN 0.692 nan 8.310 nan 0.000 0.470 132 D N 0.799 121.002 120.400 -0.329 0.000 2.264 132 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 132 D C 0.729 176.974 176.300 -0.091 0.000 0.966 132 D CA 1.075 55.005 54.000 -0.117 0.000 0.864 132 D CB -0.188 40.623 40.800 0.018 0.000 0.933 132 D HN 0.584 nan 8.370 nan 0.000 0.499 133 D N -0.286 120.047 120.400 -0.112 0.000 2.178 133 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 133 D C 2.202 178.477 176.300 -0.042 0.000 0.980 133 D CA 0.278 54.243 54.000 -0.059 0.000 0.842 133 D CB 0.014 40.781 40.800 -0.055 0.000 0.948 133 D HN 0.088 nan 8.370 nan 0.000 0.472 134 V N 1.001 120.859 119.914 -0.093 0.000 2.358 134 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 134 V C 2.475 178.700 176.094 0.217 0.000 1.047 134 V CA 1.661 63.984 62.300 0.038 0.000 1.035 134 V CB -0.762 31.041 31.823 -0.035 0.000 0.658 134 V HN 0.188 nan 8.190 nan 0.000 0.452 135 A N 0.690 123.603 122.820 0.156 0.000 1.902 135 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 135 A C 2.409 180.116 177.584 0.206 0.000 1.181 135 A CA 1.950 54.142 52.037 0.259 0.000 0.623 135 A CB -1.183 17.979 19.000 0.269 0.000 0.818 135 A HN 0.527 nan 8.150 nan 0.000 0.443 136 G N -0.696 108.175 108.800 0.117 0.000 2.408 136 G HA2 0.052 4.012 3.960 -0.000 0.000 0.217 136 G HA3 0.052 4.012 3.960 -0.000 0.000 0.217 136 G C 1.692 176.625 174.900 0.056 0.000 1.150 136 G CA 1.316 46.462 45.100 0.076 0.000 0.776 136 G HN 0.767 nan 8.290 nan 0.000 0.542 137 A N 0.086 122.925 122.820 0.031 0.000 1.898 137 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 137 A C 2.175 179.683 177.584 -0.128 0.000 1.181 137 A CA 1.288 53.274 52.037 -0.086 0.000 0.620 137 A CB -0.634 18.275 19.000 -0.152 0.000 0.819 137 A HN 0.506 nan 8.150 nan 0.000 0.442 138 W N -0.361 120.963 121.300 0.041 0.000 2.418 138 W HA 0.037 4.697 4.660 -0.000 0.000 0.292 138 W C 2.740 179.285 176.519 0.044 0.000 1.213 138 W CA 1.172 58.550 57.345 0.055 0.000 1.283 138 W CB -0.039 29.468 29.460 0.078 0.000 1.119 138 W HN 0.384 nan 8.180 nan 0.000 0.542 139 A N 0.340 123.305 122.820 0.242 0.000 1.902 139 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 139 A C 2.035 179.668 177.584 0.082 0.000 1.181 139 A CA 2.233 54.359 52.037 0.149 0.000 0.623 139 A CB -1.257 17.811 19.000 0.113 0.000 0.818 139 A HN 0.193 nan 8.150 nan 0.000 0.443 140 A N -0.582 122.257 122.820 0.031 0.000 1.933 140 A HA -0.025 4.294 4.320 -0.000 0.000 0.218 140 A C 2.149 179.702 177.584 -0.051 0.000 1.175 140 A CA 1.705 53.731 52.037 -0.019 0.000 0.628 140 A CB -0.572 18.398 19.000 -0.050 0.000 0.814 140 A HN 0.677 nan 8.150 nan 0.000 0.444 141 L N -0.334 120.841 121.223 -0.079 0.000 2.027 141 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 141 L C 2.345 179.179 176.870 -0.060 0.000 1.074 141 L CA 1.685 56.440 54.840 -0.141 0.000 0.745 141 L CB -0.438 41.486 42.059 -0.225 0.000 0.898 141 L HN 0.124 nan 8.230 nan 0.000 0.433 142 V N 0.344 120.319 119.914 0.102 0.000 2.453 142 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 142 V C 2.566 178.724 176.094 0.107 0.000 1.068 142 V CA 1.841 64.256 62.300 0.193 0.000 1.070 142 V CB -1.461 30.505 31.823 0.239 0.000 0.664 142 V HN 0.685 nan 8.190 nan 0.000 0.461 143 G N -0.588 108.237 108.800 0.042 0.000 2.448 143 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 143 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 143 G C 1.595 176.463 174.900 -0.053 0.000 1.127 143 G CA 1.168 46.271 45.100 0.005 0.000 0.766 143 G HN 0.435 nan 8.290 nan 0.000 0.552 144 V N 0.501 120.353 119.914 -0.104 0.000 2.358 144 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 144 V C 2.976 178.967 176.094 -0.171 0.000 1.047 144 V CA 1.423 63.635 62.300 -0.147 0.000 1.035 144 V CB -0.323 31.371 31.823 -0.215 0.000 0.658 144 V HN 0.256 nan 8.190 nan 0.000 0.452 145 V N -0.302 119.481 119.914 -0.218 0.000 2.358 145 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 145 V C 2.438 178.329 176.094 -0.339 0.000 1.047 145 V CA 1.874 63.978 62.300 -0.326 0.000 1.035 145 V CB -0.791 30.709 31.823 -0.538 0.000 0.658 145 V HN 0.565 nan 8.190 nan 0.000 0.452 146 Q N 0.029 119.697 119.800 -0.220 0.000 2.170 146 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 146 Q C 2.356 178.298 176.000 -0.097 0.000 0.976 146 Q CA 1.577 57.301 55.803 -0.132 0.000 0.858 146 Q CB -0.396 28.344 28.738 0.003 0.000 0.907 146 Q HN 0.681 nan 8.270 nan 0.000 0.433 147 A N 0.787 123.553 122.820 -0.089 0.000 2.015 147 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 147 A C 2.084 179.624 177.584 -0.073 0.000 1.163 147 A CA 1.373 53.370 52.037 -0.067 0.000 0.646 147 A CB -0.327 18.635 19.000 -0.064 0.000 0.806 147 A HN 0.356 nan 8.150 nan 0.000 0.448 148 A N -1.184 121.575 122.820 -0.103 0.000 2.275 148 A HA 0.531 4.851 4.320 -0.000 0.000 0.212 148 A C 0.892 178.427 177.584 -0.081 0.000 1.201 148 A CA -0.092 51.894 52.037 -0.086 0.000 0.843 148 A CB -0.159 18.787 19.000 -0.091 0.000 0.873 148 A HN 0.412 nan 8.150 nan 0.000 0.492 149 L N 0.000 121.164 121.223 -0.098 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 149 L CB 0.000 41.988 42.059 -0.118 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502