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 3a76_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSDLDRLASR AAIQDLYSDK LIAVDKRQEG RLASIWWDDA EWTIEGIGTY DATA SEQUENCE KGPEGALDLA NNVLWPMFHE CIHYGTNLRL EFVSADKVNG IGDVLLLGNL DATA SEQUENCE VEGNQSILIA AVFTDEYERR DGVWKFSKRN ACTNYFTPLA GIHFAPPGIH DATA SEQUENCE FAP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 S N -1.080 114.600 115.700 -0.034 0.000 2.603 2 S HA -0.021 4.448 4.470 -0.001 0.000 0.220 2 S C 0.738 175.287 174.600 -0.084 0.000 0.967 2 S CA 0.992 59.163 58.200 -0.048 0.000 0.920 2 S CB -0.080 63.092 63.200 -0.047 0.000 0.773 2 S HN 0.732 nan 8.310 nan 0.000 0.529 3 D N 1.769 122.127 120.400 -0.071 0.000 2.103 3 D HA -0.004 4.635 4.640 -0.001 0.000 0.199 3 D C 1.756 178.011 176.300 -0.075 0.000 0.978 3 D CA 0.747 54.697 54.000 -0.083 0.000 0.829 3 D CB -0.371 40.393 40.800 -0.061 0.000 0.981 3 D HN 0.381 nan 8.370 nan 0.000 0.464 4 L N 0.875 122.069 121.223 -0.048 0.000 2.017 4 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 4 L C 1.791 178.645 176.870 -0.026 0.000 1.073 4 L CA 2.033 56.853 54.840 -0.034 0.000 0.745 4 L CB -0.735 41.313 42.059 -0.019 0.000 0.894 4 L HN -0.034 nan 8.230 nan 0.000 0.432 5 D N -0.981 119.407 120.400 -0.020 0.000 2.149 5 D HA -0.267 4.372 4.640 -0.001 0.000 0.198 5 D C 2.285 178.582 176.300 -0.005 0.000 0.990 5 D CA 1.234 55.242 54.000 0.015 0.000 0.839 5 D CB 0.007 40.819 40.800 0.020 0.000 0.948 5 D HN 0.166 nan 8.370 nan 0.000 0.460 6 R N -0.708 119.713 120.500 -0.130 0.000 2.066 6 R HA -0.002 4.338 4.340 -0.001 0.000 0.232 6 R C 2.095 178.295 176.300 -0.166 0.000 1.131 6 R CA 0.774 56.685 56.100 -0.315 0.000 0.955 6 R CB -0.631 29.406 30.300 -0.438 0.000 0.851 6 R HN 0.177 nan 8.270 nan 0.000 0.432 7 L N 0.115 121.274 121.223 -0.107 0.000 2.017 7 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 7 L C 2.263 179.107 176.870 -0.044 0.000 1.073 7 L CA 2.233 57.031 54.840 -0.069 0.000 0.745 7 L CB -1.355 40.669 42.059 -0.057 0.000 0.894 7 L HN 0.302 nan 8.230 nan 0.000 0.432 8 A N -1.881 120.931 122.820 -0.013 0.000 2.019 8 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 8 A C 2.502 180.100 177.584 0.024 0.000 1.164 8 A CA 1.887 53.933 52.037 0.014 0.000 0.644 8 A CB -0.512 18.516 19.000 0.047 0.000 0.805 8 A HN 0.450 nan 8.150 nan 0.000 0.449 9 S N -0.749 114.984 115.700 0.055 0.000 2.395 9 S HA -0.054 4.415 4.470 -0.001 0.000 0.225 9 S C 2.023 176.417 174.600 -0.343 0.000 1.027 9 S CA 0.847 59.021 58.200 -0.042 0.000 0.965 9 S CB -0.226 63.164 63.200 0.317 0.000 0.812 9 S HN 0.617 nan 8.310 nan 0.000 0.482 10 R N 1.555 121.976 120.500 -0.131 0.000 2.096 10 R HA -0.112 4.228 4.340 -0.001 0.000 0.240 10 R C 2.560 178.707 176.300 -0.256 0.000 1.139 10 R CA 1.490 57.476 56.100 -0.191 0.000 0.952 10 R CB -0.593 29.661 30.300 -0.076 0.000 0.854 10 R HN 0.401 nan 8.270 nan 0.000 0.436 11 A N 1.235 123.950 122.820 -0.176 0.000 1.865 11 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 11 A C 2.409 179.882 177.584 -0.185 0.000 1.191 11 A CA 1.811 53.759 52.037 -0.148 0.000 0.623 11 A CB -0.825 18.123 19.000 -0.086 0.000 0.826 11 A HN 0.425 nan 8.150 nan 0.000 0.444 12 A N -0.358 122.342 122.820 -0.201 0.000 1.933 12 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 12 A C 2.113 179.482 177.584 -0.358 0.000 1.175 12 A CA 1.595 53.512 52.037 -0.200 0.000 0.628 12 A CB -0.595 18.365 19.000 -0.066 0.000 0.814 12 A HN 0.518 nan 8.150 nan 0.000 0.444 13 I N -0.957 119.253 120.570 -0.601 0.000 2.286 13 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 13 I C 2.732 178.492 176.117 -0.596 0.000 1.104 13 I CA 1.212 61.996 61.300 -0.860 0.000 1.397 13 I CB -0.415 36.813 38.000 -1.286 0.000 1.072 13 I HN 0.393 nan 8.210 nan 0.000 0.417 14 Q N 0.689 120.245 119.800 -0.406 0.000 2.077 14 Q HA -0.267 4.072 4.340 -0.001 0.000 0.206 14 Q C 1.804 177.740 176.000 -0.107 0.000 0.989 14 Q CA 1.999 57.668 55.803 -0.223 0.000 0.853 14 Q CB -0.132 28.500 28.738 -0.176 0.000 0.907 14 Q HN 0.448 nan 8.270 nan 0.000 0.418 15 D N 0.228 120.545 120.400 -0.138 0.000 2.144 15 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 15 D C 1.879 178.120 176.300 -0.099 0.000 0.984 15 D CA 0.840 54.782 54.000 -0.095 0.000 0.834 15 D CB -0.139 40.604 40.800 -0.096 0.000 0.955 15 D HN 0.221 nan 8.370 nan 0.000 0.465 16 L N -0.418 120.705 121.223 -0.167 0.000 1.994 16 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 16 L C 2.441 179.325 176.870 0.023 0.000 1.071 16 L CA 1.194 55.946 54.840 -0.147 0.000 0.745 16 L CB -0.552 41.283 42.059 -0.374 0.000 0.892 16 L HN 0.079 nan 8.230 nan 0.000 0.431 17 Y N 0.552 120.771 120.300 -0.135 0.000 2.128 17 Y HA -0.314 4.235 4.550 -0.002 0.000 0.284 17 Y C 2.841 178.722 175.900 -0.033 0.000 1.154 17 Y CA 2.081 60.181 58.100 -0.000 0.000 1.149 17 Y CB -0.102 38.329 38.460 -0.049 0.000 0.976 17 Y HN 0.096 nan 8.280 nan 0.000 0.505 18 S N 0.232 115.978 115.700 0.077 0.000 2.348 18 S HA -0.211 4.258 4.470 -0.001 0.000 0.221 18 S C 1.551 176.092 174.600 -0.098 0.000 1.033 18 S CA 1.343 59.536 58.200 -0.011 0.000 1.010 18 S CB -0.549 62.670 63.200 0.032 0.000 0.891 18 S HN 0.532 nan 8.310 nan 0.000 0.442 19 D N 1.178 121.524 120.400 -0.091 0.000 2.170 19 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 19 D C 1.863 178.053 176.300 -0.183 0.000 1.004 19 D CA 1.086 55.015 54.000 -0.118 0.000 0.860 19 D CB -0.249 40.480 40.800 -0.119 0.000 0.931 19 D HN 0.318 nan 8.370 nan 0.000 0.448 20 K N -0.027 120.209 120.400 -0.274 0.000 2.026 20 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 20 K C 2.049 178.428 176.600 -0.368 0.000 1.048 20 K CA 0.650 56.678 56.287 -0.431 0.000 0.929 20 K CB -0.099 31.970 32.500 -0.719 0.000 0.713 20 K HN 0.031 nan 8.250 nan 0.000 0.439 21 L N 1.299 122.304 121.223 -0.362 0.000 2.017 21 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 21 L C 2.281 179.048 176.870 -0.172 0.000 1.073 21 L CA 1.433 56.072 54.840 -0.334 0.000 0.745 21 L CB -0.801 41.117 42.059 -0.235 0.000 0.894 21 L HN 0.198 nan 8.230 nan 0.000 0.432 22 I N -0.588 119.911 120.570 -0.118 0.000 2.208 22 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 22 I C 2.551 178.650 176.117 -0.030 0.000 1.097 22 I CA 1.350 62.611 61.300 -0.065 0.000 1.363 22 I CB -0.494 37.472 38.000 -0.057 0.000 1.051 22 I HN 0.218 nan 8.210 nan 0.000 0.413 23 A N 0.052 122.856 122.820 -0.026 0.000 1.930 23 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 23 A C 2.429 180.142 177.584 0.216 0.000 1.175 23 A CA 1.507 53.582 52.037 0.063 0.000 0.627 23 A CB -0.803 18.225 19.000 0.047 0.000 0.815 23 A HN 0.244 nan 8.150 nan 0.000 0.443 24 V N 0.416 120.428 119.914 0.163 0.000 2.379 24 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 24 V C 2.069 178.391 176.094 0.381 0.000 1.044 24 V CA 2.240 64.752 62.300 0.354 0.000 1.036 24 V CB -0.611 31.258 31.823 0.077 0.000 0.664 24 V HN 0.501 nan 8.190 nan 0.000 0.453 25 D N -0.160 120.326 120.400 0.143 0.000 2.137 25 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 25 D C 2.031 178.319 176.300 -0.020 0.000 0.970 25 D CA 0.900 54.939 54.000 0.065 0.000 0.837 25 D CB -0.122 40.683 40.800 0.008 0.000 0.981 25 D HN 0.245 nan 8.370 nan 0.000 0.475 26 K N 0.206 120.584 120.400 -0.038 0.000 2.444 26 K HA 0.205 4.524 4.320 -0.001 0.000 0.193 26 K C -0.191 176.297 176.600 -0.186 0.000 1.024 26 K CA -0.091 56.139 56.287 -0.094 0.000 1.077 26 K CB 0.181 32.641 32.500 -0.067 0.000 0.833 26 K HN 0.018 nan 8.250 nan 0.000 0.517 27 R N 0.810 121.159 120.500 -0.252 0.000 3.267 27 R HA -0.203 4.136 4.340 -0.001 0.000 0.254 27 R C -1.032 174.996 176.300 -0.454 0.000 0.993 27 R CA 0.381 56.035 56.100 -0.745 0.000 0.670 27 R CB -2.401 27.196 30.300 -1.170 0.000 1.125 27 R HN 0.364 nan 8.270 nan 0.000 0.434 28 Q N 0.384 120.134 119.800 -0.084 0.000 2.431 28 Q HA 0.159 4.498 4.340 -0.001 0.000 0.249 28 Q C 0.536 176.623 176.000 0.146 0.000 1.025 28 Q CA -0.420 55.383 55.803 -0.001 0.000 0.835 28 Q CB 1.373 30.110 28.738 -0.003 0.000 1.207 28 Q HN 0.251 nan 8.270 nan 0.000 0.490 29 E N 1.740 122.036 120.200 0.160 0.000 2.072 29 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 29 E C 1.724 178.420 176.600 0.159 0.000 0.985 29 E CA 1.158 57.709 56.400 0.252 0.000 0.801 29 E CB 0.152 29.982 29.700 0.217 0.000 0.750 29 E HN 0.823 nan 8.360 nan 0.000 0.452 30 G N 1.386 110.243 108.800 0.096 0.000 2.422 30 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 30 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 30 G C 1.594 176.525 174.900 0.050 0.000 1.140 30 G CA 0.750 45.889 45.100 0.066 0.000 0.775 30 G HN 0.135 nan 8.290 nan 0.000 0.545 31 R N -0.445 120.081 120.500 0.043 0.000 2.093 31 R HA 0.150 4.490 4.340 -0.001 0.000 0.224 31 R C 2.322 178.628 176.300 0.009 0.000 1.101 31 R CA 0.837 56.942 56.100 0.008 0.000 0.979 31 R CB -0.460 29.834 30.300 -0.009 0.000 0.877 31 R HN 0.270 nan 8.270 nan 0.000 0.441 32 L N 0.848 122.119 121.223 0.081 0.000 2.012 32 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 32 L C 2.302 179.295 176.870 0.206 0.000 1.073 32 L CA 2.288 57.203 54.840 0.125 0.000 0.748 32 L CB -0.677 41.508 42.059 0.210 0.000 0.891 32 L HN 0.317 nan 8.230 nan 0.000 0.431 33 A N -1.276 121.658 122.820 0.189 0.000 2.015 33 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 33 A C 2.370 180.057 177.584 0.172 0.000 1.163 33 A CA 1.470 53.644 52.037 0.229 0.000 0.646 33 A CB -0.944 18.145 19.000 0.148 0.000 0.806 33 A HN 0.643 nan 8.150 nan 0.000 0.448 34 S N 0.217 115.943 115.700 0.044 0.000 2.555 34 S HA -0.026 4.443 4.470 -0.001 0.000 0.230 34 S C 1.477 175.984 174.600 -0.155 0.000 0.978 34 S CA 0.950 59.128 58.200 -0.036 0.000 0.934 34 S CB -0.742 62.432 63.200 -0.044 0.000 0.766 34 S HN 0.831 nan 8.310 nan 0.000 0.533 35 I N -4.051 116.351 120.570 -0.280 0.000 3.968 35 I HA 0.507 4.676 4.170 -0.001 0.000 0.328 35 I C -0.384 175.368 176.117 -0.610 0.000 1.290 35 I CA -0.990 60.014 61.300 -0.495 0.000 1.163 35 I CB -0.087 37.546 38.000 -0.612 0.000 1.024 35 I HN 0.124 nan 8.210 nan 0.000 0.413 36 W N 0.908 122.114 121.300 -0.156 0.000 2.606 36 W HA 0.535 5.194 4.660 -0.000 0.000 0.332 36 W C -0.558 175.885 176.519 -0.126 0.000 1.052 36 W CA -0.765 56.509 57.345 -0.119 0.000 1.223 36 W CB 0.316 29.744 29.460 -0.053 0.000 1.383 36 W HN -0.096 nan 8.180 nan 0.000 0.524 37 W N 2.404 123.890 121.300 0.310 0.000 2.093 37 W HA 0.058 4.717 4.660 -0.001 0.000 0.352 37 W C 1.430 178.059 176.519 0.184 0.000 1.294 37 W CA -0.438 57.025 57.345 0.196 0.000 1.290 37 W CB 0.485 30.035 29.460 0.149 0.000 1.149 37 W HN 0.374 nan 8.180 nan 0.000 0.606 38 D N 0.792 121.442 120.400 0.417 0.000 2.149 38 D HA -0.208 4.431 4.640 -0.001 0.000 0.198 38 D C 1.358 177.777 176.300 0.197 0.000 0.990 38 D CA 1.898 56.043 54.000 0.242 0.000 0.839 38 D CB -0.303 40.601 40.800 0.173 0.000 0.948 38 D HN 0.501 nan 8.370 nan 0.000 0.460 39 D N -0.565 119.965 120.400 0.217 0.000 2.339 39 D HA 0.195 4.834 4.640 -0.001 0.000 0.217 39 D C 0.443 176.863 176.300 0.199 0.000 1.050 39 D CA -0.101 53.994 54.000 0.158 0.000 0.856 39 D CB -0.055 40.806 40.800 0.103 0.000 0.922 39 D HN 0.065 nan 8.370 nan 0.000 0.518 40 A N 0.721 123.724 122.820 0.306 0.000 2.483 40 A HA 0.234 4.553 4.320 -0.001 0.000 0.238 40 A C 0.202 177.912 177.584 0.210 0.000 1.070 40 A CA -0.060 52.182 52.037 0.342 0.000 0.770 40 A CB 0.264 19.581 19.000 0.528 0.000 1.008 40 A HN 0.240 nan 8.150 nan 0.000 0.497 41 E N 1.002 121.323 120.200 0.202 0.000 2.216 41 E HA 0.179 4.528 4.350 -0.001 0.000 0.260 41 E C -1.761 174.938 176.600 0.165 0.000 0.880 41 E CA -0.266 56.208 56.400 0.123 0.000 0.765 41 E CB 1.611 31.372 29.700 0.101 0.000 1.174 41 E HN 0.664 nan 8.360 nan 0.000 0.417 42 W N 4.074 125.261 121.300 -0.188 0.000 2.291 42 W HA 0.312 4.971 4.660 -0.001 0.000 0.312 42 W C -0.964 175.508 176.519 -0.079 0.000 1.061 42 W CA -0.672 56.531 57.345 -0.237 0.000 1.296 42 W CB 1.032 30.070 29.460 -0.703 0.000 1.223 42 W HN 0.186 nan 8.180 nan 0.000 0.421 43 T N 7.709 122.377 114.554 0.191 0.000 2.823 43 T HA 0.595 4.944 4.350 -0.001 0.000 0.279 43 T C -0.444 174.273 174.700 0.028 0.000 0.998 43 T CA -0.460 61.665 62.100 0.040 0.000 0.994 43 T CB 1.204 70.119 68.868 0.078 0.000 0.960 43 T HN 0.200 nan 8.240 nan 0.000 0.448 44 I N 2.541 123.061 120.570 -0.083 0.000 2.410 44 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 44 I C 0.360 176.479 176.117 0.003 0.000 1.009 44 I CA -0.761 60.530 61.300 -0.014 0.000 1.111 44 I CB 1.725 39.662 38.000 -0.105 0.000 1.262 44 I HN 0.567 nan 8.210 nan 0.000 0.443 45 E N 4.374 124.599 120.200 0.042 0.000 2.465 45 E HA 0.150 4.499 4.350 -0.001 0.000 0.260 45 E C 1.103 177.702 176.600 -0.000 0.000 0.980 45 E CA 1.108 57.521 56.400 0.021 0.000 0.927 45 E CB 0.425 30.145 29.700 0.033 0.000 0.934 45 E HN 0.946 nan 8.360 nan 0.000 0.459 46 G N 3.159 111.947 108.800 -0.021 0.000 2.176 46 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.253 46 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.253 46 G C 0.601 175.476 174.900 -0.042 0.000 0.979 46 G CA 0.184 45.259 45.100 -0.041 0.000 0.641 46 G HN 0.488 nan 8.290 nan 0.000 0.530 47 I N -0.209 120.341 120.570 -0.034 0.000 4.033 47 I HA 0.496 4.665 4.170 -0.001 0.000 0.296 47 I C 1.470 177.591 176.117 0.007 0.000 1.210 47 I CA 1.835 63.115 61.300 -0.033 0.000 1.341 47 I CB -0.161 37.795 38.000 -0.073 0.000 1.369 47 I HN 1.297 nan 8.210 nan 0.000 0.453 48 G N 0.670 109.467 108.800 -0.005 0.000 2.347 48 G HA2 0.048 4.007 3.960 -0.001 0.000 0.341 48 G HA3 0.048 4.007 3.960 -0.001 0.000 0.341 48 G C -0.958 173.936 174.900 -0.011 0.000 1.287 48 G CA -0.687 44.400 45.100 -0.022 0.000 0.984 48 G HN -0.058 nan 8.290 nan 0.000 0.526 49 T N 0.591 115.066 114.554 -0.132 0.000 2.807 49 T HA 0.709 5.058 4.350 -0.001 0.000 0.279 49 T C -1.303 173.241 174.700 -0.260 0.000 0.993 49 T CA -0.100 61.943 62.100 -0.096 0.000 0.970 49 T CB 1.260 70.078 68.868 -0.084 0.000 0.950 49 T HN 0.487 nan 8.240 nan 0.000 0.441 50 Y N 1.654 121.827 120.300 -0.211 0.000 2.536 50 Y HA 0.580 5.129 4.550 -0.001 0.000 0.347 50 Y C 0.143 175.944 175.900 -0.164 0.000 1.000 50 Y CA -1.310 56.662 58.100 -0.213 0.000 1.051 50 Y CB 1.904 40.170 38.460 -0.324 0.000 1.259 50 Y HN 0.533 nan 8.280 nan 0.000 0.468 51 K N 1.111 121.506 120.400 -0.009 0.000 2.371 51 K HA 0.828 5.147 4.320 -0.001 0.000 0.251 51 K C 0.081 176.667 176.600 -0.023 0.000 0.934 51 K CA -0.452 55.825 56.287 -0.017 0.000 0.798 51 K CB 2.101 34.596 32.500 -0.007 0.000 1.204 51 K HN 0.925 nan 8.250 nan 0.000 0.427 52 G N 2.957 111.759 108.800 0.003 0.000 2.894 52 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.247 52 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.247 52 G C -1.884 172.990 174.900 -0.044 0.000 1.442 52 G CA -0.337 44.795 45.100 0.053 0.000 0.897 52 G HN 0.508 nan 8.290 nan 0.000 0.550 53 P HA -0.056 nan 4.420 nan 0.000 0.216 53 P C 1.592 178.902 177.300 0.016 0.000 1.153 53 P CA 1.865 65.017 63.100 0.088 0.000 0.858 53 P CB 0.075 31.874 31.700 0.165 0.000 0.789 54 E N -0.261 119.956 120.200 0.028 0.000 2.110 54 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 54 E C 2.174 178.775 176.600 0.002 0.000 0.988 54 E CA 1.777 58.191 56.400 0.022 0.000 0.804 54 E CB -1.335 28.384 29.700 0.032 0.000 0.745 54 E HN 0.128 nan 8.360 nan 0.000 0.458 55 G N 0.301 109.095 108.800 -0.010 0.000 2.418 55 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 55 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 55 G C 1.704 176.571 174.900 -0.055 0.000 1.158 55 G CA 1.125 46.246 45.100 0.036 0.000 0.771 55 G HN 0.450 nan 8.290 nan 0.000 0.545 56 A N 0.711 123.421 122.820 -0.183 0.000 1.865 56 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 56 A C 2.345 179.852 177.584 -0.127 0.000 1.191 56 A CA 1.595 53.538 52.037 -0.156 0.000 0.623 56 A CB -0.491 18.286 19.000 -0.372 0.000 0.826 56 A HN 0.276 nan 8.150 nan 0.000 0.444 57 L N 0.387 121.562 121.223 -0.080 0.000 2.083 57 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 57 L C 2.195 178.982 176.870 -0.138 0.000 1.083 57 L CA 2.192 56.986 54.840 -0.077 0.000 0.752 57 L CB -1.493 40.580 42.059 0.024 0.000 0.899 57 L HN 0.545 nan 8.230 nan 0.000 0.433 58 D N -0.274 120.064 120.400 -0.104 0.000 2.084 58 D HA -0.210 4.429 4.640 -0.001 0.000 0.194 58 D C 2.247 178.399 176.300 -0.245 0.000 0.990 58 D CA 1.130 55.085 54.000 -0.074 0.000 0.826 58 D CB -0.022 40.820 40.800 0.070 0.000 0.971 58 D HN 0.139 nan 8.370 nan 0.000 0.453 59 L N 0.818 121.686 121.223 -0.591 0.000 1.989 59 L HA -0.037 4.303 4.340 -0.001 0.000 0.211 59 L C 2.319 178.769 176.870 -0.699 0.000 1.071 59 L CA 2.504 56.735 54.840 -1.015 0.000 0.749 59 L CB -1.352 39.670 42.059 -1.729 0.000 0.890 59 L HN 0.087 nan 8.230 nan 0.000 0.431 60 A N -0.106 122.286 122.820 -0.713 0.000 1.849 60 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 60 A C 2.160 179.212 177.584 -0.887 0.000 1.202 60 A CA 2.246 53.601 52.037 -1.137 0.000 0.629 60 A CB -1.102 16.932 19.000 -1.609 0.000 0.834 60 A HN 0.678 nan 8.150 nan 0.000 0.447 61 N N 0.062 118.492 118.700 -0.451 0.000 2.223 61 N HA -0.112 4.627 4.740 -0.001 0.000 0.185 61 N C 0.918 176.428 175.510 0.001 0.000 1.016 61 N CA 1.453 54.506 53.050 0.004 0.000 0.863 61 N CB -0.323 38.216 38.487 0.087 0.000 0.983 61 N HN 0.536 nan 8.380 nan 0.000 0.429 62 N N -0.402 118.241 118.700 -0.095 0.000 2.294 62 N HA 0.072 4.811 4.740 -0.001 0.000 0.186 62 N C 1.347 176.817 175.510 -0.067 0.000 1.107 62 N CA 0.240 53.262 53.050 -0.047 0.000 0.884 62 N CB 0.961 39.431 38.487 -0.028 0.000 1.030 62 N HN 0.052 nan 8.380 nan 0.000 0.482 63 V N 0.218 120.045 119.914 -0.145 0.000 3.278 63 V HA 0.158 4.278 4.120 -0.001 0.000 0.215 63 V C 2.135 178.173 176.094 -0.094 0.000 1.287 63 V CA 0.046 62.266 62.300 -0.133 0.000 1.302 63 V CB -0.075 31.628 31.823 -0.201 0.000 1.228 63 V HN -0.050 nan 8.190 nan 0.000 0.523 64 L N -0.746 120.365 121.223 -0.187 0.000 1.988 64 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 64 L C 2.695 179.684 176.870 0.199 0.000 1.071 64 L CA 2.028 56.847 54.840 -0.034 0.000 0.744 64 L CB -0.591 41.343 42.059 -0.208 0.000 0.893 64 L HN 0.432 nan 8.230 nan 0.000 0.433 65 W N 0.456 121.817 121.300 0.101 0.000 2.355 65 W HA -0.071 4.588 4.660 -0.001 0.000 0.309 65 W C 0.008 176.575 176.519 0.080 0.000 1.206 65 W CA 0.672 58.078 57.345 0.101 0.000 1.284 65 W CB -2.629 26.867 29.460 0.061 0.000 1.145 65 W HN 0.190 nan 8.180 nan 0.000 0.502 66 P HA -0.178 nan 4.420 nan 0.000 0.222 66 P C 1.950 179.266 177.300 0.025 0.000 1.147 66 P CA 1.712 64.874 63.100 0.103 0.000 0.790 66 P CB -0.341 31.393 31.700 0.057 0.000 0.780 67 M N -2.223 117.395 119.600 0.030 0.000 2.229 67 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 67 M C -0.200 175.914 176.300 -0.309 0.000 1.063 67 M CA 1.591 56.801 55.300 -0.150 0.000 1.114 67 M CB 0.056 32.549 32.600 -0.179 0.000 1.387 67 M HN -0.245 nan 8.290 nan 0.000 0.420 68 F N -1.298 118.652 119.950 0.000 0.000 2.546 68 F HA 0.300 4.827 4.527 -0.001 0.000 0.320 68 F C 1.103 176.873 175.800 -0.051 0.000 1.076 68 F CA -0.985 57.009 58.000 -0.010 0.000 0.928 68 F CB 0.833 39.877 39.000 0.074 0.000 1.189 68 F HN -0.076 nan 8.300 nan 0.000 0.465 69 H N 0.827 120.059 119.070 0.271 0.000 2.299 69 H HA 0.009 4.564 4.556 -0.002 0.000 0.302 69 H C -0.032 175.389 175.328 0.154 0.000 1.078 69 H CA 1.441 57.596 56.048 0.177 0.000 1.323 69 H CB 0.282 30.129 29.762 0.142 0.000 1.381 69 H HN 0.559 nan 8.280 nan 0.000 0.498 70 E N -0.615 119.754 120.200 0.283 0.000 2.445 70 E HA 0.450 4.799 4.350 -0.001 0.000 0.279 70 E C -0.717 175.899 176.600 0.027 0.000 1.018 70 E CA -1.113 55.363 56.400 0.126 0.000 0.816 70 E CB 1.542 31.273 29.700 0.051 0.000 1.356 70 E HN 0.305 nan 8.360 nan 0.000 0.462 71 C N -0.368 118.839 119.300 -0.154 0.000 3.318 71 C HA 0.880 5.339 4.460 -0.001 0.000 0.322 71 C C -0.960 173.850 174.990 -0.300 0.000 1.398 71 C CA -0.804 57.993 59.018 -0.370 0.000 1.339 71 C CB 1.438 28.629 27.740 -0.915 0.000 1.668 71 C HN 0.856 nan 8.230 nan 0.000 0.462 72 I N 1.530 121.861 120.570 -0.398 0.000 2.534 72 I HA 0.472 4.642 4.170 -0.001 0.000 0.288 72 I C -1.368 174.428 176.117 -0.535 0.000 1.077 72 I CA 0.014 61.068 61.300 -0.411 0.000 1.051 72 I CB 1.702 39.419 38.000 -0.472 0.000 1.234 72 I HN 1.007 nan 8.210 nan 0.000 0.425 73 H N 7.310 126.151 119.070 -0.381 0.000 2.552 73 H HA 0.375 4.930 4.556 -0.002 0.000 0.311 73 H C -1.324 173.818 175.328 -0.310 0.000 1.071 73 H CA 0.057 55.956 56.048 -0.249 0.000 1.307 73 H CB 0.739 30.446 29.762 -0.092 0.000 1.416 73 H HN 0.300 nan 8.280 nan 0.000 0.464 74 Y N 1.673 122.023 120.300 0.083 0.000 2.504 74 Y HA 0.343 4.891 4.550 -0.002 0.000 0.339 74 Y C 0.989 176.969 175.900 0.133 0.000 0.974 74 Y CA -0.922 57.225 58.100 0.078 0.000 1.232 74 Y CB 1.061 39.536 38.460 0.026 0.000 1.108 74 Y HN 0.759 nan 8.280 nan 0.000 0.509 75 G N 2.050 111.029 108.800 0.299 0.000 2.325 75 G HA2 0.522 4.482 3.960 -0.001 0.000 0.298 75 G HA3 0.522 4.482 3.960 -0.001 0.000 0.298 75 G C -0.251 174.887 174.900 0.397 0.000 1.134 75 G CA -0.313 45.022 45.100 0.391 0.000 0.876 75 G HN 0.548 nan 8.290 nan 0.000 0.452 76 T N -0.651 114.108 114.554 0.342 0.000 2.812 76 T HA 0.458 4.807 4.350 -0.001 0.000 0.294 76 T C 0.352 175.120 174.700 0.113 0.000 1.159 76 T CA -0.687 61.522 62.100 0.181 0.000 1.008 76 T CB 1.217 70.153 68.868 0.115 0.000 1.289 76 T HN 0.682 nan 8.240 nan 0.000 0.514 77 N N -0.340 118.374 118.700 0.024 0.000 2.741 77 N HA -0.136 4.604 4.740 -0.001 0.000 0.250 77 N C -0.190 175.274 175.510 -0.077 0.000 1.115 77 N CA 0.178 53.219 53.050 -0.014 0.000 0.724 77 N CB -1.223 37.274 38.487 0.016 0.000 1.090 77 N HN 0.631 nan 8.380 nan 0.000 0.558 78 L N 0.979 122.077 121.223 -0.209 0.000 2.615 78 L HA 0.115 4.454 4.340 -0.001 0.000 0.271 78 L C 0.634 177.381 176.870 -0.205 0.000 1.183 78 L CA 0.662 55.278 54.840 -0.374 0.000 0.933 78 L CB 0.225 41.877 42.059 -0.677 0.000 1.199 78 L HN 0.190 nan 8.230 nan 0.000 0.487 79 R N 5.214 125.635 120.500 -0.132 0.000 2.476 79 R HA 0.556 4.895 4.340 -0.001 0.000 0.305 79 R C -1.572 174.689 176.300 -0.066 0.000 0.965 79 R CA -0.416 55.638 56.100 -0.077 0.000 0.867 79 R CB 1.080 31.360 30.300 -0.033 0.000 1.176 79 R HN 0.573 nan 8.270 nan 0.000 0.447 80 L N 2.636 123.816 121.223 -0.072 0.000 2.325 80 L HA 0.567 4.906 4.340 -0.001 0.000 0.278 80 L C -0.035 176.830 176.870 -0.008 0.000 1.023 80 L CA -0.698 54.090 54.840 -0.087 0.000 0.811 80 L CB 1.926 43.872 42.059 -0.189 0.000 1.249 80 L HN 0.608 nan 8.230 nan 0.000 0.431 81 E N 2.376 122.560 120.200 -0.026 0.000 2.182 81 E HA 0.304 4.653 4.350 -0.001 0.000 0.258 81 E C -1.459 175.155 176.600 0.022 0.000 0.879 81 E CA -0.717 55.712 56.400 0.048 0.000 0.754 81 E CB 1.064 30.790 29.700 0.042 0.000 1.162 81 E HN 0.329 nan 8.360 nan 0.000 0.419 82 F N 4.411 124.371 119.950 0.015 0.000 2.462 82 F HA 0.024 4.550 4.527 -0.002 0.000 0.360 82 F C 1.312 177.148 175.800 0.060 0.000 1.134 82 F CA -0.042 57.985 58.000 0.045 0.000 1.148 82 F CB 0.850 39.872 39.000 0.037 0.000 1.147 82 F HN 0.397 nan 8.300 nan 0.000 0.550 83 V N 1.973 121.983 119.914 0.159 0.000 2.270 83 V HA -0.136 3.983 4.120 -0.001 0.000 0.245 83 V C 0.997 177.187 176.094 0.160 0.000 1.043 83 V CA 1.824 64.203 62.300 0.132 0.000 1.014 83 V CB -0.299 31.579 31.823 0.092 0.000 0.645 83 V HN 0.760 nan 8.190 nan 0.000 0.447 84 S N -2.128 113.694 115.700 0.204 0.000 2.720 84 S HA 0.697 5.166 4.470 -0.001 0.000 0.287 84 S C 0.722 175.522 174.600 0.332 0.000 1.168 84 S CA -0.048 58.275 58.200 0.205 0.000 0.832 84 S CB 1.572 64.849 63.200 0.129 0.000 1.166 84 S HN 0.346 nan 8.310 nan 0.000 0.493 85 A N 0.094 123.070 122.820 0.259 0.000 2.084 85 A HA -0.025 4.294 4.320 -0.001 0.000 0.221 85 A C 0.898 178.717 177.584 0.392 0.000 1.161 85 A CA 1.962 54.188 52.037 0.314 0.000 0.653 85 A CB -0.795 18.296 19.000 0.151 0.000 0.802 85 A HN 0.755 nan 8.150 nan 0.000 0.457 86 D N -1.516 119.023 120.400 0.232 0.000 2.503 86 D HA 0.222 4.861 4.640 -0.001 0.000 0.218 86 D C -0.241 176.142 176.300 0.139 0.000 1.183 86 D CA 0.261 54.262 54.000 0.001 0.000 0.827 86 D CB 0.494 41.209 40.800 -0.142 0.000 1.034 86 D HN 0.337 nan 8.370 nan 0.000 0.510 87 K N 0.900 121.478 120.400 0.297 0.000 2.507 87 K HA 0.533 4.852 4.320 -0.001 0.000 0.251 87 K C -1.064 175.626 176.600 0.150 0.000 0.943 87 K CA -0.839 55.595 56.287 0.245 0.000 0.794 87 K CB 3.284 35.868 32.500 0.140 0.000 1.188 87 K HN -0.126 nan 8.250 nan 0.000 0.428 88 V N 0.302 120.268 119.914 0.086 0.000 2.841 88 V HA 0.573 4.692 4.120 -0.001 0.000 0.310 88 V C -1.172 174.924 176.094 0.004 0.000 1.090 88 V CA -0.907 61.306 62.300 -0.145 0.000 0.930 88 V CB 1.979 33.401 31.823 -0.668 0.000 1.014 88 V HN 0.613 nan 8.190 nan 0.000 0.425 89 N N 2.702 121.393 118.700 -0.015 0.000 2.487 89 N HA 0.777 5.517 4.740 -0.001 0.000 0.292 89 N C -0.012 175.523 175.510 0.041 0.000 1.108 89 N CA 0.275 53.340 53.050 0.025 0.000 0.956 89 N CB 2.001 40.506 38.487 0.031 0.000 1.176 89 N HN 1.240 nan 8.380 nan 0.000 0.484 90 G N 0.119 108.975 108.800 0.094 0.000 2.591 90 G HA2 0.679 4.638 3.960 -0.001 0.000 0.306 90 G HA3 0.679 4.638 3.960 -0.001 0.000 0.306 90 G C -0.556 174.422 174.900 0.130 0.000 1.334 90 G CA -0.653 44.525 45.100 0.130 0.000 0.981 90 G HN 0.548 nan 8.290 nan 0.000 0.491 91 I N -0.430 120.200 120.570 0.099 0.000 2.693 91 I HA 0.989 5.158 4.170 -0.001 0.000 0.303 91 I C 0.246 176.444 176.117 0.136 0.000 1.025 91 I CA -1.224 60.157 61.300 0.135 0.000 1.086 91 I CB 2.558 40.609 38.000 0.086 0.000 1.268 91 I HN 0.726 nan 8.210 nan 0.000 0.440 92 G N 2.302 111.252 108.800 0.250 0.000 2.698 92 G HA2 0.482 4.442 3.960 -0.001 0.000 0.293 92 G HA3 0.482 4.442 3.960 -0.001 0.000 0.293 92 G C -2.137 172.908 174.900 0.241 0.000 1.437 92 G CA -0.546 44.734 45.100 0.300 0.000 0.852 92 G HN 0.633 nan 8.290 nan 0.000 0.499 93 D N -0.388 120.129 120.400 0.194 0.000 2.342 93 D HA 0.563 5.202 4.640 -0.001 0.000 0.243 93 D C -0.922 175.412 176.300 0.057 0.000 1.019 93 D CA -0.354 53.667 54.000 0.035 0.000 0.864 93 D CB 2.976 43.792 40.800 0.027 0.000 1.315 93 D HN 0.290 nan 8.370 nan 0.000 0.468 94 V N 2.456 122.304 119.914 -0.110 0.000 2.789 94 V HA 0.416 4.535 4.120 -0.001 0.000 0.311 94 V C -1.391 174.720 176.094 0.029 0.000 1.073 94 V CA -0.737 61.568 62.300 0.009 0.000 0.921 94 V CB 2.277 34.095 31.823 -0.008 0.000 1.009 94 V HN 0.377 nan 8.190 nan 0.000 0.426 95 L N 7.332 128.627 121.223 0.120 0.000 2.305 95 L HA 0.611 4.950 4.340 -0.001 0.000 0.284 95 L C -1.086 175.838 176.870 0.090 0.000 1.013 95 L CA -0.510 54.401 54.840 0.118 0.000 0.819 95 L CB 1.405 43.555 42.059 0.152 0.000 1.227 95 L HN 0.776 nan 8.230 nan 0.000 0.417 96 L N 6.296 127.499 121.223 -0.033 0.000 2.313 96 L HA 0.547 4.886 4.340 -0.001 0.000 0.283 96 L C -1.383 175.392 176.870 -0.159 0.000 1.013 96 L CA -0.511 54.191 54.840 -0.229 0.000 0.816 96 L CB 1.488 43.319 42.059 -0.379 0.000 1.236 96 L HN 0.581 nan 8.230 nan 0.000 0.419 97 L N 5.516 126.596 121.223 -0.238 0.000 2.322 97 L HA 0.898 5.237 4.340 -0.001 0.000 0.281 97 L C 0.206 176.903 176.870 -0.289 0.000 1.014 97 L CA -0.487 54.187 54.840 -0.277 0.000 0.815 97 L CB 1.682 43.412 42.059 -0.548 0.000 1.247 97 L HN 0.765 nan 8.230 nan 0.000 0.421 98 G N 1.451 110.230 108.800 -0.036 0.000 2.649 98 G HA2 0.355 4.314 3.960 -0.001 0.000 0.290 98 G HA3 0.355 4.314 3.960 -0.001 0.000 0.290 98 G C -1.778 173.340 174.900 0.362 0.000 1.426 98 G CA -0.578 44.582 45.100 0.100 0.000 0.794 98 G HN 0.402 nan 8.290 nan 0.000 0.483 99 N N 0.549 119.486 118.700 0.395 0.000 2.446 99 N HA 0.371 5.110 4.740 -0.001 0.000 0.265 99 N C -0.325 175.371 175.510 0.310 0.000 0.975 99 N CA -0.363 52.882 53.050 0.324 0.000 0.928 99 N CB 2.097 40.745 38.487 0.267 0.000 1.160 99 N HN 0.329 nan 8.380 nan 0.000 0.495 100 L N 2.211 123.492 121.223 0.096 0.000 2.410 100 L HA 0.121 4.460 4.340 -0.001 0.000 0.273 100 L C 1.928 178.746 176.870 -0.086 0.000 1.152 100 L CA -0.373 54.370 54.840 -0.161 0.000 0.855 100 L CB 0.840 42.790 42.059 -0.182 0.000 1.129 100 L HN 0.288 nan 8.230 nan 0.000 0.463 101 V N 1.515 121.261 119.914 -0.280 0.000 2.332 101 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 101 V C 1.221 177.269 176.094 -0.077 0.000 1.055 101 V CA 1.435 63.511 62.300 -0.372 0.000 1.038 101 V CB -0.437 31.127 31.823 -0.433 0.000 0.651 101 V HN 0.788 nan 8.190 nan 0.000 0.450 102 E N 0.291 120.441 120.200 -0.083 0.000 2.161 102 E HA 0.346 4.695 4.350 -0.001 0.000 0.263 102 E C 0.977 177.582 176.600 0.009 0.000 1.185 102 E CA 0.826 57.209 56.400 -0.029 0.000 0.938 102 E CB -0.373 29.302 29.700 -0.043 0.000 1.023 102 E HN 0.476 nan 8.360 nan 0.000 0.433 103 G N 4.656 113.479 108.800 0.038 0.000 2.157 103 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.248 103 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.248 103 G C 0.533 175.483 174.900 0.083 0.000 0.979 103 G CA 0.044 45.172 45.100 0.048 0.000 0.650 103 G HN 0.772 nan 8.290 nan 0.000 0.529 104 N N -0.883 117.903 118.700 0.143 0.000 2.698 104 N HA -0.187 4.552 4.740 -0.001 0.000 0.258 104 N C 0.125 175.790 175.510 0.258 0.000 0.978 104 N CA 1.812 55.014 53.050 0.253 0.000 0.777 104 N CB -0.587 38.016 38.487 0.193 0.000 0.907 104 N HN 1.125 nan 8.380 nan 0.000 0.543 105 Q N -0.071 119.835 119.800 0.177 0.000 2.293 105 Q HA 0.553 4.892 4.340 -0.001 0.000 0.261 105 Q C -0.802 175.261 176.000 0.105 0.000 0.960 105 Q CA -0.519 55.362 55.803 0.129 0.000 0.882 105 Q CB 1.169 29.943 28.738 0.059 0.000 1.275 105 Q HN 0.263 nan 8.270 nan 0.000 0.445 106 S N 4.478 120.207 115.700 0.048 0.000 2.523 106 S HA 0.566 5.036 4.470 -0.001 0.000 0.275 106 S C -0.141 174.472 174.600 0.022 0.000 1.281 106 S CA -0.501 57.695 58.200 -0.007 0.000 1.050 106 S CB -0.153 62.796 63.200 -0.417 0.000 0.937 106 S HN 0.584 nan 8.310 nan 0.000 0.492 107 I N 1.091 121.757 120.570 0.161 0.000 2.785 107 I HA 0.685 4.854 4.170 -0.001 0.000 0.302 107 I C -1.010 175.190 176.117 0.138 0.000 1.069 107 I CA -1.202 60.120 61.300 0.037 0.000 1.045 107 I CB 1.658 39.543 38.000 -0.192 0.000 1.236 107 I HN 0.449 nan 8.210 nan 0.000 0.429 108 L N 5.314 126.558 121.223 0.034 0.000 2.322 108 L HA 0.695 5.034 4.340 -0.001 0.000 0.281 108 L C -1.272 175.588 176.870 -0.017 0.000 1.014 108 L CA -0.517 54.353 54.840 0.050 0.000 0.815 108 L CB 1.495 43.612 42.059 0.097 0.000 1.247 108 L HN 0.621 nan 8.230 nan 0.000 0.421 109 I N 4.650 125.229 120.570 0.015 0.000 2.498 109 I HA 0.582 4.751 4.170 -0.001 0.000 0.290 109 I C -0.364 175.810 176.117 0.094 0.000 1.032 109 I CA -0.534 60.809 61.300 0.071 0.000 1.073 109 I CB 2.107 40.156 38.000 0.081 0.000 1.251 109 I HN 0.686 nan 8.210 nan 0.000 0.426 110 A N 5.121 128.021 122.820 0.134 0.000 2.287 110 A HA 0.927 5.246 4.320 -0.001 0.000 0.317 110 A C -0.593 176.969 177.584 -0.036 0.000 1.220 110 A CA -0.380 51.681 52.037 0.040 0.000 0.835 110 A CB 1.087 20.104 19.000 0.028 0.000 1.180 110 A HN 0.796 nan 8.150 nan 0.000 0.500 111 A N 1.934 124.690 122.820 -0.107 0.000 2.454 111 A HA 0.764 5.083 4.320 -0.001 0.000 0.302 111 A C -0.982 176.411 177.584 -0.318 0.000 1.079 111 A CA -0.500 51.432 52.037 -0.176 0.000 0.731 111 A CB 1.469 20.381 19.000 -0.146 0.000 1.299 111 A HN 1.071 nan 8.150 nan 0.000 0.413 112 V N 1.376 121.146 119.914 -0.240 0.000 2.435 112 V HA 0.437 4.557 4.120 -0.001 0.000 0.290 112 V C -0.875 175.143 176.094 -0.127 0.000 1.030 112 V CA -0.161 62.027 62.300 -0.187 0.000 0.881 112 V CB 1.050 32.843 31.823 -0.049 0.000 0.983 112 V HN 0.696 nan 8.190 nan 0.000 0.445 113 F N 2.115 122.165 119.950 0.167 0.000 2.415 113 F HA 0.490 5.016 4.527 -0.002 0.000 0.348 113 F C 0.655 176.557 175.800 0.169 0.000 1.119 113 F CA -0.589 57.526 58.000 0.192 0.000 1.069 113 F CB 1.742 40.902 39.000 0.266 0.000 1.124 113 F HN 0.344 nan 8.300 nan 0.000 0.472 114 T N 2.791 117.549 114.554 0.340 0.000 2.809 114 T HA 0.329 4.678 4.350 -0.001 0.000 0.296 114 T C -0.989 173.823 174.700 0.186 0.000 1.015 114 T CA -0.824 61.404 62.100 0.214 0.000 0.954 114 T CB 0.829 69.789 68.868 0.152 0.000 0.950 114 T HN 0.342 nan 8.240 nan 0.000 0.450 115 D N 2.258 122.731 120.400 0.121 0.000 2.527 115 D HA 0.486 5.125 4.640 -0.001 0.000 0.233 115 D C -0.221 175.985 176.300 -0.156 0.000 1.063 115 D CA -0.656 53.325 54.000 -0.031 0.000 0.880 115 D CB 2.054 42.763 40.800 -0.152 0.000 1.457 115 D HN 0.469 nan 8.370 nan 0.000 0.475 116 E N 0.435 120.479 120.200 -0.259 0.000 2.248 116 E HA 0.417 4.766 4.350 -0.001 0.000 0.267 116 E C -1.085 175.284 176.600 -0.385 0.000 0.877 116 E CA -0.713 55.571 56.400 -0.193 0.000 0.759 116 E CB 1.962 31.663 29.700 0.001 0.000 1.182 116 E HN 0.299 nan 8.360 nan 0.000 0.418 117 Y N 0.651 120.969 120.300 0.030 0.000 2.468 117 Y HA 0.416 4.965 4.550 -0.001 0.000 0.342 117 Y C -0.059 176.056 175.900 0.358 0.000 1.021 117 Y CA -0.850 57.306 58.100 0.092 0.000 1.079 117 Y CB 2.021 40.406 38.460 -0.125 0.000 1.226 117 Y HN 0.449 nan 8.280 nan 0.000 0.460 118 E N 2.372 122.960 120.200 0.647 0.000 2.256 118 E HA 0.358 4.707 4.350 -0.001 0.000 0.268 118 E C -1.344 175.458 176.600 0.336 0.000 0.877 118 E CA -1.018 55.657 56.400 0.458 0.000 0.757 118 E CB 1.419 31.329 29.700 0.351 0.000 1.183 118 E HN 0.583 nan 8.360 nan 0.000 0.418 119 R N 4.363 124.655 120.500 -0.347 0.000 2.229 119 R HA 0.363 4.702 4.340 -0.001 0.000 0.332 119 R C -0.887 175.218 176.300 -0.325 0.000 0.989 119 R CA -0.427 55.258 56.100 -0.693 0.000 0.842 119 R CB 0.620 29.945 30.300 -1.625 0.000 1.119 119 R HN 0.538 nan 8.270 nan 0.000 0.456 120 R N 3.739 124.156 120.500 -0.139 0.000 2.388 120 R HA 0.185 4.524 4.340 -0.001 0.000 0.314 120 R C -0.915 175.331 176.300 -0.091 0.000 0.959 120 R CA -0.621 55.326 56.100 -0.255 0.000 0.851 120 R CB 1.207 31.105 30.300 -0.670 0.000 1.168 120 R HN 0.734 nan 8.270 nan 0.000 0.472 121 D N 2.221 122.556 120.400 -0.109 0.000 2.775 121 D HA -0.158 4.481 4.640 -0.001 0.000 0.235 121 D C 0.779 177.061 176.300 -0.030 0.000 1.120 121 D CA 1.563 55.530 54.000 -0.054 0.000 0.708 121 D CB -0.683 40.103 40.800 -0.023 0.000 1.084 121 D HN 1.095 nan 8.370 nan 0.000 0.434 122 G N -1.725 107.028 108.800 -0.079 0.000 2.179 122 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 122 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 122 G C 0.321 175.191 174.900 -0.049 0.000 0.977 122 G CA 0.367 45.427 45.100 -0.066 0.000 0.641 122 G HN 0.599 nan 8.290 nan 0.000 0.533 123 V N 0.410 120.317 119.914 -0.012 0.000 2.384 123 V HA 0.613 4.732 4.120 -0.001 0.000 0.287 123 V C 0.053 176.203 176.094 0.094 0.000 1.020 123 V CA -0.926 61.419 62.300 0.075 0.000 0.850 123 V CB 1.050 32.964 31.823 0.152 0.000 0.987 123 V HN 0.295 nan 8.190 nan 0.000 0.436 124 W N 4.693 126.031 121.300 0.063 0.000 2.315 124 W HA 0.630 5.289 4.660 -0.002 0.000 0.316 124 W C 0.418 176.820 176.519 -0.194 0.000 1.211 124 W CA -0.233 57.128 57.345 0.026 0.000 1.201 124 W CB 0.951 30.369 29.460 -0.070 0.000 1.184 124 W HN 0.365 nan 8.180 nan 0.000 0.544 125 K N 1.873 122.302 120.400 0.049 0.000 2.522 125 K HA 0.373 4.692 4.320 -0.001 0.000 0.275 125 K C -1.301 175.251 176.600 -0.080 0.000 1.006 125 K CA -1.337 54.717 56.287 -0.389 0.000 0.890 125 K CB 1.710 33.377 32.500 -1.388 0.000 1.475 125 K HN 0.104 nan 8.250 nan 0.000 0.441 126 F N 1.215 121.023 119.950 -0.236 0.000 2.578 126 F HA -0.070 4.456 4.527 -0.002 0.000 0.376 126 F C 1.861 177.733 175.800 0.119 0.000 1.085 126 F CA 0.705 58.609 58.000 -0.160 0.000 1.260 126 F CB 1.032 39.772 39.000 -0.433 0.000 1.095 126 F HN 0.595 nan 8.300 nan 0.000 0.573 127 S N 2.536 118.437 115.700 0.334 0.000 2.475 127 S HA 0.190 4.659 4.470 -0.001 0.000 0.224 127 S C 0.282 175.067 174.600 0.308 0.000 1.042 127 S CA 0.238 58.670 58.200 0.386 0.000 0.935 127 S CB 0.133 63.506 63.200 0.289 0.000 0.801 127 S HN 0.660 nan 8.310 nan 0.000 0.509 128 K N -0.074 120.479 120.400 0.254 0.000 2.568 128 K HA 0.504 4.823 4.320 -0.001 0.000 0.273 128 K C -1.698 175.059 176.600 0.262 0.000 0.951 128 K CA -0.811 55.620 56.287 0.240 0.000 0.854 128 K CB 1.908 34.499 32.500 0.153 0.000 1.424 128 K HN 0.187 nan 8.250 nan 0.000 0.427 129 R N 2.371 123.033 120.500 0.270 0.000 2.522 129 R HA 0.288 4.627 4.340 -0.001 0.000 0.283 129 R C -1.798 174.675 176.300 0.290 0.000 1.074 129 R CA -0.666 55.579 56.100 0.240 0.000 0.925 129 R CB 1.294 31.643 30.300 0.080 0.000 1.205 129 R HN 0.647 nan 8.270 nan 0.000 0.436 130 N N 2.967 121.827 118.700 0.266 0.000 2.400 130 N HA 0.485 5.224 4.740 -0.001 0.000 0.288 130 N C -1.659 174.068 175.510 0.362 0.000 1.024 130 N CA -0.222 52.988 53.050 0.267 0.000 0.894 130 N CB 2.077 40.673 38.487 0.182 0.000 1.173 130 N HN 0.678 nan 8.380 nan 0.000 0.487 131 A N 3.157 126.200 122.820 0.371 0.000 2.287 131 A HA 0.443 4.762 4.320 -0.001 0.000 0.317 131 A C -0.665 177.051 177.584 0.219 0.000 1.220 131 A CA -0.676 51.615 52.037 0.424 0.000 0.835 131 A CB 0.413 19.752 19.000 0.564 0.000 1.180 131 A HN 0.707 nan 8.150 nan 0.000 0.500 132 C N 3.537 122.918 119.300 0.135 0.000 2.340 132 C HA 0.797 5.256 4.460 -0.001 0.000 0.323 132 C C 0.547 175.559 174.990 0.036 0.000 1.260 132 C CA 0.095 59.158 59.018 0.075 0.000 1.464 132 C CB 0.204 27.978 27.740 0.056 0.000 2.156 132 C HN 1.027 nan 8.230 nan 0.000 0.476 133 T N 3.934 118.523 114.554 0.058 0.000 2.744 133 T HA 0.334 4.683 4.350 -0.001 0.000 0.291 133 T C 0.702 175.431 174.700 0.048 0.000 0.957 133 T CA -0.347 61.795 62.100 0.070 0.000 1.002 133 T CB 0.640 69.607 68.868 0.165 0.000 0.919 133 T HN 0.773 nan 8.240 nan 0.000 0.468 134 N N 2.193 120.882 118.700 -0.018 0.000 2.305 134 N HA 0.059 4.799 4.740 -0.001 0.000 0.179 134 N C -0.512 175.010 175.510 0.020 0.000 1.019 134 N CA 0.847 53.840 53.050 -0.095 0.000 0.869 134 N CB -0.015 38.303 38.487 -0.281 0.000 1.000 134 N HN 0.616 nan 8.380 nan 0.000 0.431 135 Y N -0.440 119.916 120.300 0.094 0.000 2.409 135 Y HA 0.460 5.009 4.550 -0.002 0.000 0.339 135 Y C -0.858 175.160 175.900 0.197 0.000 1.033 135 Y CA -1.784 56.387 58.100 0.118 0.000 1.094 135 Y CB 1.016 39.520 38.460 0.073 0.000 1.210 135 Y HN -0.140 nan 8.280 nan 0.000 0.456 136 F N 2.290 122.367 119.950 0.211 0.000 2.902 136 F HA 0.480 5.007 4.527 -0.001 0.000 0.368 136 F C -1.033 174.823 175.800 0.093 0.000 1.202 136 F CA -0.350 57.731 58.000 0.134 0.000 1.109 136 F CB 0.978 40.038 39.000 0.102 0.000 1.418 136 F HN 0.385 nan 8.300 nan 0.000 0.527 137 T N 6.624 121.132 114.554 -0.077 0.000 2.934 137 T HA 0.350 4.699 4.350 -0.001 0.000 0.328 137 T C -2.821 171.813 174.700 -0.109 0.000 1.068 137 T CA -1.451 60.627 62.100 -0.037 0.000 1.018 137 T CB 1.287 70.135 68.868 -0.033 0.000 1.009 137 T HN 0.239 nan 8.240 nan 0.000 0.471 138 P HA 0.162 nan 4.420 nan 0.000 0.266 138 P C -0.514 176.758 177.300 -0.047 0.000 1.195 138 P CA -0.310 62.757 63.100 -0.055 0.000 0.768 138 P CB 0.922 32.628 31.700 0.010 0.000 0.838 139 L N 1.725 122.905 121.223 -0.071 0.000 2.343 139 L HA 0.450 4.789 4.340 -0.001 0.000 0.275 139 L C 1.645 178.467 176.870 -0.079 0.000 1.056 139 L CA -0.899 53.883 54.840 -0.097 0.000 0.804 139 L CB 1.164 43.106 42.059 -0.195 0.000 1.203 139 L HN 0.410 nan 8.230 nan 0.000 0.440 140 A N 2.364 125.143 122.820 -0.068 0.000 2.918 140 A HA -0.020 4.299 4.320 -0.001 0.000 0.167 140 A C 1.469 179.025 177.584 -0.047 0.000 1.069 140 A CA 1.143 53.151 52.037 -0.047 0.000 0.981 140 A CB -1.216 17.759 19.000 -0.040 0.000 0.875 140 A HN 0.891 nan 8.150 nan 0.000 0.559 141 G N -0.788 107.986 108.800 -0.044 0.000 3.424 141 G HA2 0.446 4.405 3.960 -0.001 0.000 0.263 141 G HA3 0.446 4.405 3.960 -0.001 0.000 0.263 141 G C -0.048 174.822 174.900 -0.050 0.000 1.310 141 G CA -0.176 44.901 45.100 -0.038 0.000 1.089 141 G HN 0.360 nan 8.290 nan 0.000 0.534 142 I N 0.316 120.833 120.570 -0.090 0.000 2.377 142 I HA 0.342 4.511 4.170 -0.001 0.000 0.293 142 I C -0.521 175.483 176.117 -0.189 0.000 0.987 142 I CA -0.860 60.343 61.300 -0.161 0.000 1.185 142 I CB 1.815 39.667 38.000 -0.247 0.000 1.341 142 I HN 0.079 nan 8.210 nan 0.000 0.455 143 H N 7.131 126.035 119.070 -0.276 0.000 2.924 143 H HA 0.367 4.922 4.556 -0.001 0.000 0.333 143 H C -1.299 173.924 175.328 -0.175 0.000 0.979 143 H CA -0.673 55.229 56.048 -0.243 0.000 1.326 143 H CB 1.212 30.914 29.762 -0.100 0.000 1.600 143 H HN 0.394 nan 8.280 nan 0.000 0.520 144 F N 3.279 123.029 119.950 -0.333 0.000 2.538 144 F HA 0.384 4.910 4.527 -0.001 0.000 0.371 144 F C 0.788 176.460 175.800 -0.213 0.000 1.087 144 F CA 0.293 58.167 58.000 -0.210 0.000 1.250 144 F CB 0.769 39.666 39.000 -0.170 0.000 1.110 144 F HN 0.527 nan 8.300 nan 0.000 0.570 145 A N 4.242 127.135 122.820 0.122 0.000 2.604 145 A HA 0.723 5.042 4.320 -0.001 0.000 0.295 145 A C -2.762 174.859 177.584 0.061 0.000 1.067 145 A CA -1.571 50.525 52.037 0.098 0.000 0.683 145 A CB 0.710 19.802 19.000 0.153 0.000 1.281 145 A HN 0.461 nan 8.150 nan 0.000 0.407 146 P HA 0.296 nan 4.420 nan 0.000 0.270 146 P C -1.811 175.484 177.300 -0.009 0.000 1.223 146 P CA -1.008 62.102 63.100 0.018 0.000 0.785 146 P CB 0.223 31.936 31.700 0.022 0.000 0.923 147 P HA -0.159 nan 4.420 nan 0.000 0.218 147 P C 1.320 178.524 177.300 -0.161 0.000 1.146 147 P CA 1.728 64.779 63.100 -0.082 0.000 0.813 147 P CB -0.341 31.338 31.700 -0.033 0.000 0.778 148 G N -0.502 108.262 108.800 -0.059 0.000 2.534 148 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 148 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 148 G C 1.362 176.196 174.900 -0.110 0.000 1.128 148 G CA 0.021 45.104 45.100 -0.029 0.000 0.784 148 G HN 0.189 nan 8.290 nan 0.000 0.542 149 I N 0.306 120.827 120.570 -0.081 0.000 2.830 149 I HA 0.024 4.193 4.170 -0.001 0.000 0.263 149 I C 1.515 177.570 176.117 -0.104 0.000 1.230 149 I CA -0.137 61.135 61.300 -0.047 0.000 1.480 149 I CB -0.362 37.647 38.000 0.015 0.000 1.095 149 I HN 0.207 nan 8.210 nan 0.000 0.455 150 H N 1.115 119.967 119.070 -0.362 0.000 2.871 150 H HA -0.087 4.468 4.556 -0.001 0.000 0.377 150 H C 0.618 175.489 175.328 -0.761 0.000 1.307 150 H CA 0.498 56.236 56.048 -0.516 0.000 1.449 150 H CB 0.319 29.692 29.762 -0.647 0.000 1.452 150 H HN 0.215 nan 8.280 nan 0.000 0.619 151 F N -1.778 118.007 119.950 -0.275 0.000 2.978 151 F HA -0.258 4.268 4.527 -0.002 0.000 0.248 151 F C -0.532 175.229 175.800 -0.065 0.000 0.994 151 F CA 0.169 58.082 58.000 -0.145 0.000 0.849 151 F CB -2.228 36.740 39.000 -0.053 0.000 0.737 151 F HN 0.502 nan 8.300 nan 0.000 0.800 152 A N 0.216 123.044 122.820 0.014 0.000 2.423 152 A HA 0.917 5.237 4.320 -0.001 0.000 0.304 152 A C -1.369 176.201 177.584 -0.023 0.000 1.104 152 A CA -1.257 50.793 52.037 0.022 0.000 0.757 152 A CB 0.824 19.833 19.000 0.014 0.000 1.313 152 A HN 0.287 nan 8.150 nan 0.000 0.423 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 153 P CB 0.000 31.691 31.700 -0.015 0.000 0.726