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 3bl2_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSGTYWATLI TAFLKTVSKV EELDCVDSAV LVDVSKIITL TQEFRRHYDS DATA SEQUENCE VYRADYGPAL KNWKRDLSKL FTSLFVDVIN SGRIVGFFDV GRYVCEEVLC DATA SEQUENCE PGSWTEDHEL LNDCMTHFFI ENNLMNHFPL E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.784 176.600 0.307 0.000 0.988 5 K CA 0.000 56.413 56.287 0.210 0.000 0.838 5 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 6 S N 0.096 115.910 115.700 0.190 0.000 2.558 6 S HA 0.039 4.451 4.470 -0.097 0.000 0.293 6 S C 1.280 176.106 174.600 0.378 0.000 1.292 6 S CA 0.784 59.120 58.200 0.228 0.000 1.063 6 S CB 0.436 63.736 63.200 0.167 0.000 0.831 6 S HN 0.664 nan 8.310 nan 0.000 0.499 7 G N 3.351 112.324 108.800 0.288 0.000 2.422 7 G HA2 -0.132 3.770 3.960 -0.097 0.000 0.218 7 G HA3 -0.132 3.770 3.960 -0.097 0.000 0.218 7 G C 1.348 176.409 174.900 0.268 0.000 1.140 7 G CA 1.130 46.411 45.100 0.302 0.000 0.775 7 G HN 0.734 nan 8.290 nan 0.000 0.545 8 T N -0.294 114.375 114.554 0.191 0.000 2.821 8 T HA -0.127 4.164 4.350 -0.097 0.000 0.267 8 T C 1.912 176.678 174.700 0.109 0.000 1.046 8 T CA 1.164 63.340 62.100 0.127 0.000 1.139 8 T CB -0.282 68.640 68.868 0.090 0.000 0.871 8 T HN 0.379 nan 8.240 nan 0.000 0.454 9 Y N 0.114 120.430 120.300 0.025 0.000 2.128 9 Y HA -0.199 4.358 4.550 0.012 0.000 0.284 9 Y C 1.907 177.712 175.900 -0.159 0.000 1.154 9 Y CA 1.238 59.277 58.100 -0.102 0.000 1.149 9 Y CB -0.416 37.931 38.460 -0.188 0.000 0.976 9 Y HN 0.272 nan 8.280 nan 0.000 0.505 10 W N -0.258 121.146 121.300 0.173 0.000 2.402 10 W HA -0.070 4.532 4.660 -0.096 0.000 0.286 10 W C 2.646 179.105 176.519 -0.100 0.000 1.221 10 W CA 1.566 58.930 57.345 0.033 0.000 1.257 10 W CB -0.590 28.943 29.460 0.122 0.000 1.120 10 W HN 0.147 nan 8.180 nan 0.000 0.551 11 A N -0.334 122.582 122.820 0.159 0.000 1.898 11 A HA -0.173 4.089 4.320 -0.097 0.000 0.216 11 A C 1.881 179.477 177.584 0.020 0.000 1.181 11 A CA 2.244 54.340 52.037 0.099 0.000 0.620 11 A CB -1.197 17.861 19.000 0.096 0.000 0.819 11 A HN 0.200 nan 8.150 nan 0.000 0.442 12 T N 0.090 114.597 114.554 -0.079 0.000 2.777 12 T HA -0.115 4.177 4.350 -0.097 0.000 0.266 12 T C 1.835 176.410 174.700 -0.209 0.000 1.040 12 T CA 1.477 63.481 62.100 -0.160 0.000 1.141 12 T CB -0.333 68.385 68.868 -0.251 0.000 0.868 12 T HN 0.316 nan 8.240 nan 0.000 0.444 13 L N 1.161 122.188 121.223 -0.327 0.000 2.046 13 L HA 0.071 4.353 4.340 -0.097 0.000 0.208 13 L C 2.105 178.972 176.870 -0.006 0.000 1.077 13 L CA 1.475 56.144 54.840 -0.285 0.000 0.747 13 L CB -0.765 41.011 42.059 -0.471 0.000 0.896 13 L HN 0.270 nan 8.230 nan 0.000 0.432 14 I N -0.892 119.731 120.570 0.088 0.000 2.127 14 I HA -0.331 3.781 4.170 -0.097 0.000 0.241 14 I C 2.230 178.509 176.117 0.270 0.000 1.075 14 I CA 1.835 63.286 61.300 0.251 0.000 1.334 14 I CB -0.814 37.307 38.000 0.201 0.000 1.040 14 I HN 0.282 nan 8.210 nan 0.000 0.405 15 T N 0.879 115.524 114.554 0.151 0.000 2.684 15 T HA -0.197 4.095 4.350 -0.097 0.000 0.267 15 T C 2.049 176.724 174.700 -0.042 0.000 1.036 15 T CA 1.532 63.684 62.100 0.086 0.000 1.148 15 T CB -0.405 68.466 68.868 0.004 0.000 0.863 15 T HN 0.494 nan 8.240 nan 0.000 0.436 16 A N 1.112 123.903 122.820 -0.050 0.000 1.902 16 A HA -0.041 4.221 4.320 -0.097 0.000 0.217 16 A C 2.039 179.610 177.584 -0.022 0.000 1.181 16 A CA 1.542 53.524 52.037 -0.092 0.000 0.623 16 A CB -0.992 17.946 19.000 -0.103 0.000 0.818 16 A HN 0.522 nan 8.150 nan 0.000 0.443 17 F N 0.636 120.563 119.950 -0.039 0.000 2.102 17 F HA -0.137 4.319 4.527 -0.117 0.000 0.298 17 F C 1.855 177.696 175.800 0.067 0.000 1.105 17 F CA 1.818 59.825 58.000 0.011 0.000 1.239 17 F CB -0.265 38.764 39.000 0.048 0.000 0.991 17 F HN 0.135 nan 8.300 nan 0.000 0.474 18 L N 0.277 121.605 121.223 0.175 0.000 2.093 18 L HA -0.201 4.081 4.340 -0.097 0.000 0.208 18 L C 2.445 179.390 176.870 0.125 0.000 1.085 18 L CA 1.455 56.407 54.840 0.186 0.000 0.755 18 L CB -0.705 41.674 42.059 0.532 0.000 0.904 18 L HN 0.117 nan 8.230 nan 0.000 0.435 19 K N -0.637 119.703 120.400 -0.101 0.000 2.097 19 K HA -0.094 4.168 4.320 -0.097 0.000 0.205 19 K C 2.080 178.596 176.600 -0.140 0.000 1.050 19 K CA 1.590 57.735 56.287 -0.237 0.000 0.938 19 K CB -0.189 31.995 32.500 -0.527 0.000 0.718 19 K HN 0.279 nan 8.250 nan 0.000 0.442 20 T N 1.253 115.700 114.554 -0.178 0.000 2.737 20 T HA -0.097 4.194 4.350 -0.097 0.000 0.265 20 T C 2.014 176.606 174.700 -0.180 0.000 1.038 20 T CA 1.593 63.590 62.100 -0.172 0.000 1.144 20 T CB -0.194 68.563 68.868 -0.184 0.000 0.866 20 T HN 0.175 nan 8.240 nan 0.000 0.434 21 V N -0.211 119.535 119.914 -0.281 0.000 2.970 21 V HA 0.065 4.127 4.120 -0.097 0.000 0.260 21 V C 1.985 178.024 176.094 -0.091 0.000 1.100 21 V CA 1.220 63.378 62.300 -0.237 0.000 1.122 21 V CB -0.734 30.852 31.823 -0.395 0.000 0.721 21 V HN 0.260 nan 8.190 nan 0.000 0.483 22 S N -0.171 115.526 115.700 -0.005 0.000 2.593 22 S HA 0.169 4.581 4.470 -0.097 0.000 0.217 22 S C 0.646 175.273 174.600 0.045 0.000 0.966 22 S CA -0.031 58.234 58.200 0.107 0.000 0.914 22 S CB -0.313 63.076 63.200 0.315 0.000 0.776 22 S HN 0.734 nan 8.310 nan 0.000 0.523 23 K N 0.703 121.095 120.400 -0.014 0.000 3.096 23 K HA -0.127 4.135 4.320 -0.097 0.000 0.266 23 K C -0.699 175.887 176.600 -0.024 0.000 1.043 23 K CA 0.156 56.426 56.287 -0.028 0.000 0.758 23 K CB -2.529 29.959 32.500 -0.021 0.000 1.260 23 K HN 0.233 nan 8.250 nan 0.000 0.481 24 V N 1.719 121.612 119.914 -0.035 0.000 2.421 24 V HA -0.038 4.023 4.120 -0.097 0.000 0.271 24 V C 1.964 178.024 176.094 -0.058 0.000 1.031 24 V CA 0.376 62.649 62.300 -0.044 0.000 1.032 24 V CB 0.828 32.598 31.823 -0.088 0.000 1.009 24 V HN 0.321 nan 8.190 nan 0.000 0.477 25 E N 3.024 123.200 120.200 -0.039 0.000 2.114 25 E HA -0.201 4.091 4.350 -0.097 0.000 0.199 25 E C 0.433 177.003 176.600 -0.049 0.000 1.008 25 E CA 1.131 57.509 56.400 -0.038 0.000 0.810 25 E CB 0.146 29.831 29.700 -0.025 0.000 0.739 25 E HN 0.768 nan 8.360 nan 0.000 0.456 26 E N 1.197 121.363 120.200 -0.057 0.000 2.257 26 E HA 0.095 4.387 4.350 -0.097 0.000 0.278 26 E C -0.967 175.577 176.600 -0.093 0.000 1.049 26 E CA -0.347 56.013 56.400 -0.066 0.000 0.876 26 E CB 0.676 30.339 29.700 -0.062 0.000 1.035 26 E HN -0.013 nan 8.360 nan 0.000 0.419 27 L N 4.417 125.592 121.223 -0.080 0.000 2.295 27 L HA 0.111 4.393 4.340 -0.097 0.000 0.288 27 L C -0.257 176.555 176.870 -0.096 0.000 1.079 27 L CA 0.062 54.848 54.840 -0.090 0.000 0.830 27 L CB 0.157 42.175 42.059 -0.069 0.000 1.200 27 L HN 0.332 nan 8.230 nan 0.000 0.438 28 D N 2.428 122.752 120.400 -0.127 0.000 2.453 28 D HA 0.112 4.694 4.640 -0.097 0.000 0.223 28 D C -0.030 176.206 176.300 -0.106 0.000 1.183 28 D CA -0.302 53.624 54.000 -0.124 0.000 0.933 28 D CB 0.228 40.925 40.800 -0.171 0.000 1.038 28 D HN 0.429 nan 8.370 nan 0.000 0.513 29 C N 2.301 121.552 119.300 -0.081 0.000 2.211 29 C HA 0.188 4.590 4.460 -0.097 0.000 0.393 29 C C 1.080 176.025 174.990 -0.075 0.000 1.531 29 C CA -0.627 58.350 59.018 -0.069 0.000 1.465 29 C CB -1.597 26.112 27.740 -0.052 0.000 2.534 29 C HN 0.452 nan 8.230 nan 0.000 0.592 30 V N 1.229 121.098 119.914 -0.075 0.000 3.130 30 V HA 0.622 4.684 4.120 -0.097 0.000 0.310 30 V C -0.365 175.691 176.094 -0.063 0.000 1.158 30 V CA -0.916 61.334 62.300 -0.083 0.000 1.029 30 V CB 1.450 33.204 31.823 -0.115 0.000 1.057 30 V HN 0.688 nan 8.190 nan 0.000 0.436 31 D N 1.088 121.455 120.400 -0.055 0.000 2.362 31 D HA 0.061 4.643 4.640 -0.097 0.000 0.238 31 D C 1.324 177.609 176.300 -0.026 0.000 1.212 31 D CA 0.801 54.785 54.000 -0.026 0.000 0.902 31 D CB 1.398 42.201 40.800 0.005 0.000 1.180 31 D HN 0.794 nan 8.370 nan 0.000 0.445 32 S N 0.511 116.203 115.700 -0.014 0.000 2.402 32 S HA -0.144 4.268 4.470 -0.097 0.000 0.229 32 S C 1.862 176.459 174.600 -0.005 0.000 1.021 32 S CA 1.316 59.507 58.200 -0.014 0.000 0.974 32 S CB -0.116 63.077 63.200 -0.012 0.000 0.800 32 S HN 0.531 nan 8.310 nan 0.000 0.484 33 A N 0.880 123.710 122.820 0.017 0.000 1.908 33 A HA -0.024 4.237 4.320 -0.097 0.000 0.218 33 A C 2.330 179.954 177.584 0.067 0.000 1.181 33 A CA 1.876 53.941 52.037 0.047 0.000 0.627 33 A CB -1.087 17.962 19.000 0.082 0.000 0.818 33 A HN 0.462 nan 8.150 nan 0.000 0.445 34 V N 0.159 120.087 119.914 0.023 0.000 2.343 34 V HA -0.259 3.802 4.120 -0.097 0.000 0.247 34 V C 2.574 178.620 176.094 -0.080 0.000 1.051 34 V CA 1.942 64.173 62.300 -0.115 0.000 1.036 34 V CB -0.791 30.883 31.823 -0.249 0.000 0.654 34 V HN 0.566 nan 8.190 nan 0.000 0.451 35 L N -0.483 120.707 121.223 -0.055 0.000 2.017 35 L HA -0.156 4.125 4.340 -0.097 0.000 0.208 35 L C 2.525 179.383 176.870 -0.019 0.000 1.073 35 L CA 1.208 56.024 54.840 -0.040 0.000 0.745 35 L CB -0.751 41.285 42.059 -0.038 0.000 0.894 35 L HN 0.195 nan 8.230 nan 0.000 0.432 36 V N -0.014 119.892 119.914 -0.013 0.000 2.324 36 V HA -0.331 3.731 4.120 -0.097 0.000 0.250 36 V C 2.115 178.207 176.094 -0.003 0.000 1.060 36 V CA 2.058 64.354 62.300 -0.006 0.000 1.042 36 V CB -0.544 31.274 31.823 -0.007 0.000 0.650 36 V HN 0.461 nan 8.190 nan 0.000 0.450 37 D N -0.427 119.968 120.400 -0.007 0.000 2.149 37 D HA -0.093 4.489 4.640 -0.097 0.000 0.201 37 D C 2.178 178.480 176.300 0.004 0.000 0.972 37 D CA 0.976 54.968 54.000 -0.014 0.000 0.835 37 D CB -0.219 40.560 40.800 -0.035 0.000 0.966 37 D HN 0.309 nan 8.370 nan 0.000 0.476 38 V N 0.656 120.579 119.914 0.016 0.000 2.343 38 V HA -0.231 3.831 4.120 -0.097 0.000 0.247 38 V C 2.609 178.771 176.094 0.113 0.000 1.051 38 V CA 1.865 64.224 62.300 0.099 0.000 1.036 38 V CB -0.427 31.434 31.823 0.063 0.000 0.654 38 V HN 0.196 nan 8.190 nan 0.000 0.451 39 S N -0.643 115.088 115.700 0.052 0.000 2.356 39 S HA -0.246 4.165 4.470 -0.097 0.000 0.223 39 S C 2.052 176.689 174.600 0.062 0.000 1.032 39 S CA 1.862 60.090 58.200 0.047 0.000 1.005 39 S CB -0.200 63.013 63.200 0.021 0.000 0.867 39 S HN 0.639 nan 8.310 nan 0.000 0.449 40 K N 0.463 120.890 120.400 0.045 0.000 2.057 40 K HA -0.007 4.254 4.320 -0.097 0.000 0.207 40 K C 2.035 178.679 176.600 0.073 0.000 1.049 40 K CA 1.641 57.953 56.287 0.043 0.000 0.931 40 K CB -0.333 32.172 32.500 0.009 0.000 0.714 40 K HN 0.451 nan 8.250 nan 0.000 0.440 41 I N 0.939 121.552 120.570 0.071 0.000 2.315 41 I HA -0.242 3.870 4.170 -0.097 0.000 0.248 41 I C 2.226 178.458 176.117 0.192 0.000 1.117 41 I CA 1.103 62.432 61.300 0.049 0.000 1.404 41 I CB -0.268 37.572 38.000 -0.267 0.000 1.071 41 I HN 0.112 nan 8.210 nan 0.000 0.419 42 I N 0.416 121.151 120.570 0.275 0.000 2.226 42 I HA -0.261 3.851 4.170 -0.097 0.000 0.245 42 I C 2.567 178.791 176.117 0.179 0.000 1.100 42 I CA 1.516 62.981 61.300 0.275 0.000 1.374 42 I CB -0.602 37.486 38.000 0.147 0.000 1.057 42 I HN 0.213 nan 8.210 nan 0.000 0.413 43 T N 1.462 116.095 114.554 0.131 0.000 2.708 43 T HA -0.141 4.151 4.350 -0.097 0.000 0.266 43 T C 1.980 176.756 174.700 0.127 0.000 1.037 43 T CA 1.285 63.449 62.100 0.107 0.000 1.146 43 T CB -0.337 68.580 68.868 0.081 0.000 0.865 43 T HN 0.219 nan 8.240 nan 0.000 0.435 44 L N 1.152 122.461 121.223 0.144 0.000 1.989 44 L HA -0.159 4.123 4.340 -0.097 0.000 0.211 44 L C 3.113 180.108 176.870 0.209 0.000 1.071 44 L CA 1.862 56.806 54.840 0.173 0.000 0.749 44 L CB -1.270 40.915 42.059 0.209 0.000 0.890 44 L HN 0.466 nan 8.230 nan 0.000 0.431 45 T N -3.353 111.330 114.554 0.216 0.000 2.849 45 T HA -0.252 4.040 4.350 -0.097 0.000 0.270 45 T C 1.705 176.555 174.700 0.250 0.000 1.066 45 T CA 1.268 63.509 62.100 0.235 0.000 1.130 45 T CB -0.252 68.769 68.868 0.256 0.000 0.864 45 T HN 0.415 nan 8.240 nan 0.000 0.481 46 Q N 0.235 120.148 119.800 0.189 0.000 2.187 46 Q HA -0.002 4.280 4.340 -0.097 0.000 0.199 46 Q C 2.381 178.457 176.000 0.126 0.000 0.957 46 Q CA 1.286 57.179 55.803 0.149 0.000 0.857 46 Q CB -0.085 28.719 28.738 0.110 0.000 0.929 46 Q HN 0.598 nan 8.270 nan 0.000 0.453 47 E N 0.761 121.022 120.200 0.102 0.000 2.047 47 E HA -0.182 4.110 4.350 -0.097 0.000 0.191 47 E C 1.496 178.004 176.600 -0.154 0.000 0.987 47 E CA 0.928 57.324 56.400 -0.008 0.000 0.799 47 E CB -0.294 29.404 29.700 -0.002 0.000 0.752 47 E HN 0.275 nan 8.360 nan 0.000 0.449 48 F N 1.122 120.990 119.950 -0.137 0.000 2.095 48 F HA -0.171 4.301 4.527 -0.092 0.000 0.298 48 F C 2.425 178.267 175.800 0.070 0.000 1.104 48 F CA 2.120 60.073 58.000 -0.079 0.000 1.232 48 F CB -0.300 38.752 39.000 0.087 0.000 0.987 48 F HN -0.017 nan 8.300 nan 0.000 0.475 49 R N 0.491 121.236 120.500 0.408 0.000 2.120 49 R HA -0.142 4.139 4.340 -0.097 0.000 0.234 49 R C 2.531 178.960 176.300 0.216 0.000 1.123 49 R CA 1.235 57.529 56.100 0.324 0.000 0.975 49 R CB -0.489 29.936 30.300 0.209 0.000 0.866 49 R HN 0.163 nan 8.270 nan 0.000 0.446 50 R N -0.421 120.165 120.500 0.144 0.000 2.081 50 R HA -0.144 4.138 4.340 -0.097 0.000 0.235 50 R C 1.770 178.203 176.300 0.221 0.000 1.131 50 R CA 2.127 58.319 56.100 0.154 0.000 0.960 50 R CB -0.368 30.014 30.300 0.137 0.000 0.856 50 R HN 0.588 nan 8.270 nan 0.000 0.436 51 H N -2.156 116.932 119.070 0.030 0.000 2.363 51 H HA -0.159 4.340 4.556 -0.096 0.000 0.301 51 H C 1.847 177.155 175.328 -0.032 0.000 1.074 51 H CA 1.260 57.282 56.048 -0.044 0.000 1.354 51 H CB -0.140 29.545 29.762 -0.128 0.000 1.397 51 H HN 0.244 nan 8.280 nan 0.000 0.516 52 Y N 2.168 122.483 120.300 0.026 0.000 2.207 52 Y HA -0.233 4.260 4.550 -0.095 0.000 0.287 52 Y C 1.698 177.692 175.900 0.157 0.000 1.156 52 Y CA 1.485 59.656 58.100 0.118 0.000 1.182 52 Y CB -0.016 38.574 38.460 0.217 0.000 0.979 52 Y HN 0.175 nan 8.280 nan 0.000 0.521 53 D N -1.154 119.413 120.400 0.278 0.000 2.269 53 D HA -0.100 4.482 4.640 -0.097 0.000 0.208 53 D C 2.172 178.500 176.300 0.047 0.000 0.963 53 D CA 1.172 55.277 54.000 0.176 0.000 0.864 53 D CB -0.017 40.881 40.800 0.164 0.000 0.936 53 D HN 0.303 nan 8.370 nan 0.000 0.505 54 S N -0.158 115.549 115.700 0.011 0.000 2.395 54 S HA -0.038 4.373 4.470 -0.097 0.000 0.225 54 S C 2.235 176.745 174.600 -0.149 0.000 1.027 54 S CA 0.308 58.478 58.200 -0.050 0.000 0.965 54 S CB 0.255 63.428 63.200 -0.047 0.000 0.812 54 S HN 0.085 nan 8.310 nan 0.000 0.482 55 V N -0.247 119.509 119.914 -0.264 0.000 2.500 55 V HA 0.098 4.160 4.120 -0.097 0.000 0.243 55 V C 0.121 175.818 176.094 -0.662 0.000 1.039 55 V CA 0.967 62.950 62.300 -0.528 0.000 1.053 55 V CB -0.334 31.023 31.823 -0.776 0.000 0.695 55 V HN 0.385 nan 8.190 nan 0.000 0.463 56 Y N -1.152 118.980 120.300 -0.280 0.000 2.509 56 Y HA 0.571 5.062 4.550 -0.098 0.000 0.341 56 Y C 1.204 177.032 175.900 -0.120 0.000 1.038 56 Y CA -1.169 56.774 58.100 -0.262 0.000 1.089 56 Y CB 1.071 39.223 38.460 -0.513 0.000 1.241 56 Y HN -0.294 nan 8.280 nan 0.000 0.468 57 R N 1.169 121.747 120.500 0.131 0.000 2.112 57 R HA 0.263 4.545 4.340 -0.097 0.000 0.216 57 R C 0.411 176.799 176.300 0.147 0.000 1.080 57 R CA 0.507 56.671 56.100 0.107 0.000 0.996 57 R CB -0.272 30.073 30.300 0.075 0.000 0.902 57 R HN 0.755 nan 8.270 nan 0.000 0.449 58 A N 1.774 124.694 122.820 0.167 0.000 2.466 58 A HA 0.059 4.320 4.320 -0.097 0.000 0.238 58 A C -0.191 177.570 177.584 0.295 0.000 1.074 58 A CA -0.127 52.019 52.037 0.183 0.000 0.774 58 A CB 0.114 19.195 19.000 0.136 0.000 1.015 58 A HN 0.136 nan 8.150 nan 0.000 0.498 59 D N -1.135 119.376 120.400 0.185 0.000 2.437 59 D HA 0.438 5.020 4.640 -0.097 0.000 0.259 59 D C 0.416 176.759 176.300 0.073 0.000 1.118 59 D CA -0.175 53.882 54.000 0.094 0.000 1.017 59 D CB 0.265 41.114 40.800 0.081 0.000 1.120 59 D HN 0.394 nan 8.370 nan 0.000 0.541 60 Y N 0.131 120.167 120.300 -0.440 0.000 2.457 60 Y HA 0.154 4.644 4.550 -0.099 0.000 0.292 60 Y C 2.249 177.898 175.900 -0.419 0.000 1.125 60 Y CA 0.560 58.290 58.100 -0.617 0.000 1.254 60 Y CB -1.151 36.611 38.460 -1.162 0.000 1.012 60 Y HN 0.494 nan 8.280 nan 0.000 0.555 61 G N 1.837 110.587 108.800 -0.084 0.000 2.766 61 G HA2 -0.315 3.586 3.960 -0.097 0.000 0.222 61 G HA3 -0.315 3.586 3.960 -0.097 0.000 0.222 61 G C -0.315 174.645 174.900 0.100 0.000 1.225 61 G CA 1.402 46.601 45.100 0.164 0.000 0.784 61 G HN 0.277 nan 8.290 nan 0.000 0.631 62 P HA -0.132 nan 4.420 nan 0.000 0.214 62 P C 2.217 179.535 177.300 0.029 0.000 1.169 62 P CA 2.464 65.592 63.100 0.047 0.000 0.908 62 P CB -0.314 31.408 31.700 0.037 0.000 0.791 63 A N -1.199 121.622 122.820 0.003 0.000 2.015 63 A HA -0.075 4.187 4.320 -0.097 0.000 0.219 63 A C 1.888 179.468 177.584 -0.007 0.000 1.163 63 A CA 1.103 53.126 52.037 -0.023 0.000 0.646 63 A CB -1.320 17.640 19.000 -0.067 0.000 0.806 63 A HN 0.155 nan 8.150 nan 0.000 0.448 64 L N -0.178 121.060 121.223 0.025 0.000 2.728 64 L HA 0.054 4.335 4.340 -0.097 0.000 0.235 64 L C 1.871 178.870 176.870 0.215 0.000 1.197 64 L CA 0.295 55.195 54.840 0.100 0.000 0.992 64 L CB -0.074 42.028 42.059 0.072 0.000 1.263 64 L HN 0.554 nan 8.230 nan 0.000 0.484 65 K N -1.644 118.842 120.400 0.142 0.000 2.366 65 K HA -0.020 4.241 4.320 -0.097 0.000 0.198 65 K C 0.512 177.174 176.600 0.104 0.000 1.044 65 K CA 0.864 57.238 56.287 0.146 0.000 0.973 65 K CB 0.020 32.567 32.500 0.080 0.000 0.767 65 K HN 0.139 nan 8.250 nan 0.000 0.475 66 N N 1.022 119.756 118.700 0.057 0.000 2.401 66 N HA 0.069 4.751 4.740 -0.097 0.000 0.264 66 N C 0.433 175.893 175.510 -0.083 0.000 1.238 66 N CA -0.533 52.484 53.050 -0.056 0.000 0.889 66 N CB 0.155 38.605 38.487 -0.061 0.000 1.196 66 N HN 0.419 nan 8.380 nan 0.000 0.511 67 W N 0.974 122.217 121.300 -0.096 0.000 2.338 67 W HA -0.128 4.471 4.660 -0.101 0.000 0.304 67 W C 0.542 176.976 176.519 -0.141 0.000 1.212 67 W CA 0.635 57.898 57.345 -0.136 0.000 1.264 67 W CB -0.622 28.766 29.460 -0.120 0.000 1.142 67 W HN 0.036 nan 8.180 nan 0.000 0.512 68 K N 0.495 120.173 120.400 -1.204 0.000 2.360 68 K HA -0.131 4.131 4.320 -0.097 0.000 0.201 68 K C 2.114 178.412 176.600 -0.503 0.000 1.046 68 K CA 1.393 56.992 56.287 -1.147 0.000 0.940 68 K CB -0.177 31.607 32.500 -1.195 0.000 0.748 68 K HN 0.147 nan 8.250 nan 0.000 0.465 69 R N -0.555 119.739 120.500 -0.343 0.000 2.531 69 R HA 0.043 4.325 4.340 -0.097 0.000 0.316 69 R C 0.025 176.234 176.300 -0.152 0.000 0.955 69 R CA 0.133 56.106 56.100 -0.212 0.000 1.120 69 R CB 0.865 31.056 30.300 -0.182 0.000 1.361 69 R HN 0.051 nan 8.270 nan 0.000 0.534 70 D N -0.467 119.844 120.400 -0.148 0.000 2.510 70 D HA -0.021 4.561 4.640 -0.097 0.000 0.234 70 D C 1.258 177.446 176.300 -0.186 0.000 1.178 70 D CA -0.074 53.847 54.000 -0.132 0.000 0.816 70 D CB 0.631 41.368 40.800 -0.105 0.000 1.143 70 D HN 0.010 nan 8.370 nan 0.000 0.526 71 L N 1.232 122.331 121.223 -0.206 0.000 2.043 71 L HA -0.142 4.140 4.340 -0.097 0.000 0.212 71 L C 2.047 178.533 176.870 -0.641 0.000 1.075 71 L CA 1.732 56.315 54.840 -0.428 0.000 0.752 71 L CB -0.549 41.338 42.059 -0.287 0.000 0.891 71 L HN -0.157 nan 8.230 nan 0.000 0.432 72 S N -0.876 114.631 115.700 -0.321 0.000 2.382 72 S HA -0.178 4.234 4.470 -0.097 0.000 0.228 72 S C 1.881 176.404 174.600 -0.127 0.000 1.027 72 S CA 1.278 59.382 58.200 -0.161 0.000 0.991 72 S CB -0.170 63.032 63.200 0.003 0.000 0.823 72 S HN 0.468 nan 8.310 nan 0.000 0.469 73 K N 0.608 120.929 120.400 -0.132 0.000 2.057 73 K HA -0.060 4.202 4.320 -0.097 0.000 0.207 73 K C 2.085 178.613 176.600 -0.121 0.000 1.049 73 K CA 0.992 57.228 56.287 -0.084 0.000 0.931 73 K CB -0.366 32.086 32.500 -0.081 0.000 0.714 73 K HN 0.202 nan 8.250 nan 0.000 0.440 74 L N 0.797 121.887 121.223 -0.221 0.000 2.046 74 L HA -0.122 4.159 4.340 -0.097 0.000 0.208 74 L C 1.901 178.687 176.870 -0.141 0.000 1.077 74 L CA 1.634 56.341 54.840 -0.222 0.000 0.747 74 L CB -0.422 41.442 42.059 -0.326 0.000 0.896 74 L HN 0.128 nan 8.230 nan 0.000 0.432 75 F N -1.183 118.573 119.950 -0.324 0.000 2.186 75 F HA -0.209 4.260 4.527 -0.096 0.000 0.299 75 F C 2.279 177.720 175.800 -0.598 0.000 1.090 75 F CA 0.955 58.582 58.000 -0.622 0.000 1.307 75 F CB -0.622 37.729 39.000 -1.080 0.000 1.019 75 F HN 0.076 nan 8.300 nan 0.000 0.489 76 T N -0.965 113.545 114.554 -0.073 0.000 2.674 76 T HA -0.228 4.064 4.350 -0.097 0.000 0.265 76 T C 2.135 176.931 174.700 0.160 0.000 1.039 76 T CA 1.675 63.947 62.100 0.287 0.000 1.150 76 T CB -0.485 68.536 68.868 0.255 0.000 0.864 76 T HN 0.205 nan 8.240 nan 0.000 0.427 77 S N 0.781 116.499 115.700 0.031 0.000 2.399 77 S HA -0.067 4.345 4.470 -0.097 0.000 0.231 77 S C 1.980 176.531 174.600 -0.080 0.000 1.022 77 S CA 0.658 58.849 58.200 -0.015 0.000 0.983 77 S CB -0.439 62.734 63.200 -0.045 0.000 0.803 77 S HN 0.298 nan 8.310 nan 0.000 0.480 78 L N 0.203 121.316 121.223 -0.183 0.000 2.141 78 L HA 0.259 4.541 4.340 -0.097 0.000 0.209 78 L C 0.864 177.369 176.870 -0.608 0.000 1.094 78 L CA 1.763 56.337 54.840 -0.443 0.000 0.763 78 L CB -0.482 41.183 42.059 -0.657 0.000 0.908 78 L HN 0.434 nan 8.230 nan 0.000 0.437 79 F N -2.813 117.150 119.950 0.022 0.000 2.698 79 F HA 0.213 4.682 4.527 -0.096 0.000 0.304 79 F C 1.649 177.458 175.800 0.015 0.000 1.108 79 F CA -0.078 57.926 58.000 0.007 0.000 1.263 79 F CB 0.019 39.030 39.000 0.019 0.000 1.013 79 F HN -0.192 nan 8.300 nan 0.000 0.532 80 V N 1.668 121.657 119.914 0.125 0.000 2.287 80 V HA -0.282 3.780 4.120 -0.097 0.000 0.248 80 V C 2.055 178.186 176.094 0.061 0.000 1.053 80 V CA 2.914 65.266 62.300 0.088 0.000 1.027 80 V CB -0.115 31.738 31.823 0.049 0.000 0.646 80 V HN 0.477 nan 8.190 nan 0.000 0.447 81 D N -1.791 118.637 120.400 0.047 0.000 2.355 81 D HA 0.158 4.740 4.640 -0.097 0.000 0.206 81 D C 0.499 176.824 176.300 0.041 0.000 1.010 81 D CA 0.861 54.883 54.000 0.036 0.000 0.875 81 D CB 0.855 41.671 40.800 0.026 0.000 0.966 81 D HN 0.397 nan 8.370 nan 0.000 0.512 82 V N -0.880 119.070 119.914 0.060 0.000 3.314 82 V HA 0.393 4.454 4.120 -0.097 0.000 0.285 82 V C -1.996 174.160 176.094 0.104 0.000 1.630 82 V CA -1.033 61.299 62.300 0.054 0.000 1.054 82 V CB 2.214 34.070 31.823 0.054 0.000 1.191 82 V HN 0.031 nan 8.190 nan 0.000 0.472 83 I N 3.255 123.835 120.570 0.017 0.000 2.534 83 I HA 0.579 4.691 4.170 -0.097 0.000 0.288 83 I C -1.181 174.949 176.117 0.023 0.000 1.077 83 I CA -0.437 60.851 61.300 -0.020 0.000 1.051 83 I CB 2.136 39.785 38.000 -0.585 0.000 1.234 83 I HN 0.888 nan 8.210 nan 0.000 0.425 84 N N 2.159 120.946 118.700 0.145 0.000 2.732 84 N HA 0.359 5.041 4.740 -0.097 0.000 0.259 84 N C -0.113 175.539 175.510 0.236 0.000 1.402 84 N CA -0.914 52.248 53.050 0.187 0.000 0.829 84 N CB 1.204 39.795 38.487 0.172 0.000 1.495 84 N HN 0.240 nan 8.380 nan 0.000 0.511 85 S N -0.768 115.099 115.700 0.278 0.000 2.374 85 S HA -0.088 4.323 4.470 -0.097 0.000 0.227 85 S C 1.745 176.565 174.600 0.367 0.000 1.037 85 S CA 1.691 60.126 58.200 0.391 0.000 1.024 85 S CB -0.992 62.420 63.200 0.353 0.000 0.861 85 S HN 0.775 nan 8.310 nan 0.000 0.456 86 G N 1.474 110.464 108.800 0.316 0.000 2.418 86 G HA2 -0.195 3.707 3.960 -0.097 0.000 0.217 86 G HA3 -0.195 3.707 3.960 -0.097 0.000 0.217 86 G C 1.478 176.591 174.900 0.355 0.000 1.158 86 G CA 0.381 45.699 45.100 0.364 0.000 0.771 86 G HN 0.416 nan 8.290 nan 0.000 0.545 87 R N -0.355 120.300 120.500 0.258 0.000 2.148 87 R HA 0.179 4.460 4.340 -0.097 0.000 0.223 87 R C 2.484 178.860 176.300 0.128 0.000 1.088 87 R CA 0.514 56.693 56.100 0.132 0.000 0.985 87 R CB -0.242 30.062 30.300 0.006 0.000 0.880 87 R HN 0.380 nan 8.270 nan 0.000 0.451 88 I N 0.210 120.903 120.570 0.206 0.000 2.353 88 I HA -0.213 3.898 4.170 -0.097 0.000 0.248 88 I C 2.091 178.221 176.117 0.022 0.000 1.119 88 I CA 0.932 62.253 61.300 0.036 0.000 1.417 88 I CB -0.041 37.762 38.000 -0.328 0.000 1.078 88 I HN -0.054 nan 8.210 nan 0.000 0.421 89 V N 0.889 120.840 119.914 0.063 0.000 2.427 89 V HA -0.181 3.881 4.120 -0.097 0.000 0.248 89 V C 2.556 178.445 176.094 -0.341 0.000 1.051 89 V CA 2.059 64.397 62.300 0.063 0.000 1.048 89 V CB -1.249 30.704 31.823 0.217 0.000 0.666 89 V HN 0.562 nan 8.190 nan 0.000 0.456 90 G N -0.812 107.552 108.800 -0.726 0.000 2.432 90 G HA2 -0.301 3.600 3.960 -0.097 0.000 0.219 90 G HA3 -0.301 3.600 3.960 -0.097 0.000 0.219 90 G C 1.520 176.153 174.900 -0.446 0.000 1.135 90 G CA 0.857 45.216 45.100 -1.234 0.000 0.767 90 G HN 0.501 nan 8.290 nan 0.000 0.550 91 F N 0.920 120.632 119.950 -0.397 0.000 2.102 91 F HA 0.026 4.487 4.527 -0.109 0.000 0.298 91 F C 2.138 177.694 175.800 -0.406 0.000 1.105 91 F CA 1.235 58.980 58.000 -0.425 0.000 1.239 91 F CB -0.249 38.480 39.000 -0.453 0.000 0.991 91 F HN 0.113 nan 8.300 nan 0.000 0.474 92 F N 0.532 120.311 119.950 -0.285 0.000 2.325 92 F HA -0.072 4.384 4.527 -0.117 0.000 0.299 92 F C 2.267 177.993 175.800 -0.123 0.000 1.090 92 F CA 1.557 59.332 58.000 -0.375 0.000 1.392 92 F CB -0.840 37.871 39.000 -0.482 0.000 1.053 92 F HN 0.032 nan 8.300 nan 0.000 0.521 93 D N -0.086 120.332 120.400 0.029 0.000 2.178 93 D HA -0.128 4.454 4.640 -0.097 0.000 0.202 93 D C 2.204 178.621 176.300 0.196 0.000 0.974 93 D CA 0.864 54.939 54.000 0.125 0.000 0.841 93 D CB -0.003 40.797 40.800 0.000 0.000 0.953 93 D HN 0.051 nan 8.370 nan 0.000 0.478 94 V N -0.014 119.915 119.914 0.025 0.000 2.407 94 V HA -0.098 3.964 4.120 -0.097 0.000 0.248 94 V C 2.441 178.577 176.094 0.070 0.000 1.055 94 V CA 1.834 64.149 62.300 0.026 0.000 1.049 94 V CB -0.805 30.971 31.823 -0.077 0.000 0.662 94 V HN 0.367 nan 8.190 nan 0.000 0.455 95 G N -0.413 108.396 108.800 0.016 0.000 2.402 95 G HA2 -0.273 3.629 3.960 -0.097 0.000 0.216 95 G HA3 -0.273 3.629 3.960 -0.097 0.000 0.216 95 G C 1.696 176.687 174.900 0.152 0.000 1.162 95 G CA 0.823 45.959 45.100 0.059 0.000 0.777 95 G HN 0.441 nan 8.290 nan 0.000 0.539 96 R N -0.989 119.679 120.500 0.280 0.000 2.096 96 R HA -0.124 4.157 4.340 -0.097 0.000 0.235 96 R C 2.211 178.561 176.300 0.083 0.000 1.127 96 R CA 1.382 57.591 56.100 0.181 0.000 0.968 96 R CB -0.518 29.940 30.300 0.263 0.000 0.861 96 R HN 0.437 nan 8.270 nan 0.000 0.440 97 Y N 0.484 120.799 120.300 0.024 0.000 2.145 97 Y HA -0.223 4.268 4.550 -0.099 0.000 0.286 97 Y C 2.043 177.873 175.900 -0.116 0.000 1.145 97 Y CA 1.842 59.925 58.100 -0.028 0.000 1.148 97 Y CB -0.272 38.233 38.460 0.076 0.000 0.981 97 Y HN -0.137 nan 8.280 nan 0.000 0.507 98 V N -0.851 119.041 119.914 -0.037 0.000 2.287 98 V HA -0.407 3.654 4.120 -0.097 0.000 0.248 98 V C 2.523 178.386 176.094 -0.384 0.000 1.053 98 V CA 2.006 64.099 62.300 -0.344 0.000 1.027 98 V CB -1.009 30.438 31.823 -0.628 0.000 0.646 98 V HN 0.653 nan 8.190 nan 0.000 0.447 99 C N -0.443 118.700 119.300 -0.261 0.000 2.440 99 C HA -0.107 4.294 4.460 -0.097 0.000 0.278 99 C C 2.604 177.508 174.990 -0.143 0.000 1.295 99 C CA 0.853 59.766 59.018 -0.176 0.000 1.738 99 C CB -0.964 26.753 27.740 -0.039 0.000 1.987 99 C HN 0.631 nan 8.230 nan 0.000 0.492 100 E N 0.025 120.112 120.200 -0.188 0.000 2.190 100 E HA -0.087 4.204 4.350 -0.097 0.000 0.191 100 E C 1.874 178.306 176.600 -0.280 0.000 0.978 100 E CA 0.753 57.036 56.400 -0.194 0.000 0.839 100 E CB 0.077 29.676 29.700 -0.169 0.000 0.787 100 E HN 0.512 nan 8.360 nan 0.000 0.473 101 E N -0.323 119.590 120.200 -0.479 0.000 2.175 101 E HA 0.004 4.296 4.350 -0.097 0.000 0.195 101 E C 1.893 178.289 176.600 -0.339 0.000 0.934 101 E CA 0.267 56.350 56.400 -0.529 0.000 0.870 101 E CB 0.405 29.431 29.700 -1.122 0.000 0.838 101 E HN -0.058 nan 8.360 nan 0.000 0.474 102 V N 1.036 120.747 119.914 -0.338 0.000 2.249 102 V HA -0.023 4.039 4.120 -0.097 0.000 0.239 102 V C 1.353 177.367 176.094 -0.134 0.000 1.038 102 V CA 0.829 63.022 62.300 -0.177 0.000 1.005 102 V CB -0.464 31.238 31.823 -0.201 0.000 0.646 102 V HN 0.119 nan 8.190 nan 0.000 0.455 103 L N 0.186 121.288 121.223 -0.202 0.000 2.476 103 L HA 0.130 4.411 4.340 -0.097 0.000 0.264 103 L C 0.334 177.173 176.870 -0.053 0.000 1.224 103 L CA -0.161 54.594 54.840 -0.141 0.000 0.821 103 L CB 0.299 42.144 42.059 -0.357 0.000 1.101 103 L HN 0.352 nan 8.230 nan 0.000 0.488 104 C N 3.779 123.099 119.300 0.033 0.000 2.415 104 C HA 0.403 4.805 4.460 -0.097 0.000 0.369 104 C C -1.804 173.235 174.990 0.082 0.000 1.279 104 C CA -1.503 57.541 59.018 0.043 0.000 1.886 104 C CB 0.076 27.843 27.740 0.045 0.000 2.468 104 C HN 0.480 nan 8.230 nan 0.000 0.553 105 P HA 0.367 nan 4.420 nan 0.000 0.282 105 P C 0.452 177.767 177.300 0.025 0.000 1.262 105 P CA 0.820 63.944 63.100 0.039 0.000 0.773 105 P CB 1.065 32.764 31.700 -0.000 0.000 0.879 106 G N 1.422 110.237 108.800 0.025 0.000 2.336 106 G HA2 -0.147 3.755 3.960 -0.097 0.000 0.194 106 G HA3 -0.147 3.755 3.960 -0.097 0.000 0.194 106 G C 0.049 174.950 174.900 0.003 0.000 0.999 106 G CA 0.094 45.198 45.100 0.007 0.000 0.669 106 G HN 0.795 nan 8.290 nan 0.000 0.482 107 S N -0.506 115.191 115.700 -0.006 0.000 2.542 107 S HA 0.628 5.039 4.470 -0.097 0.000 0.293 107 S C -1.442 173.051 174.600 -0.179 0.000 1.089 107 S CA -0.503 57.680 58.200 -0.027 0.000 0.961 107 S CB 1.156 64.356 63.200 -0.000 0.000 1.062 107 S HN 0.582 nan 8.310 nan 0.000 0.483 108 W N 6.403 127.491 121.300 -0.352 0.000 2.322 108 W HA 0.355 4.966 4.660 -0.082 0.000 0.321 108 W C -0.058 176.328 176.519 -0.221 0.000 0.991 108 W CA -0.574 56.463 57.345 -0.514 0.000 1.448 108 W CB 0.760 30.064 29.460 -0.261 0.000 1.239 108 W HN 0.868 nan 8.180 nan 0.000 0.399 109 T N 0.190 114.520 114.554 -0.373 0.000 2.880 109 T HA 0.258 4.550 4.350 -0.097 0.000 0.279 109 T C 0.961 175.556 174.700 -0.175 0.000 0.990 109 T CA -0.256 61.782 62.100 -0.103 0.000 0.938 109 T CB 1.599 70.508 68.868 0.070 0.000 1.206 109 T HN 0.477 nan 8.240 nan 0.000 0.573 110 E N 0.162 120.322 120.200 -0.066 0.000 2.153 110 E HA -0.137 4.155 4.350 -0.097 0.000 0.194 110 E C 1.574 178.138 176.600 -0.060 0.000 0.988 110 E CA 1.129 57.493 56.400 -0.060 0.000 0.811 110 E CB -0.079 29.607 29.700 -0.024 0.000 0.746 110 E HN 0.574 nan 8.360 nan 0.000 0.466 111 D N -0.016 120.372 120.400 -0.020 0.000 2.144 111 D HA -0.126 4.456 4.640 -0.097 0.000 0.200 111 D C 1.712 178.008 176.300 -0.008 0.000 0.978 111 D CA 1.095 55.127 54.000 0.053 0.000 0.833 111 D CB -0.229 40.647 40.800 0.127 0.000 0.961 111 D HN 0.310 nan 8.370 nan 0.000 0.470 112 H N 1.022 119.887 119.070 -0.340 0.000 2.321 112 H HA -0.012 4.483 4.556 -0.101 0.000 0.300 112 H C 1.981 176.951 175.328 -0.598 0.000 1.087 112 H CA 1.294 56.915 56.048 -0.712 0.000 1.319 112 H CB -0.001 28.773 29.762 -1.646 0.000 1.379 112 H HN 0.247 nan 8.280 nan 0.000 0.501 113 E N 0.253 120.227 120.200 -0.377 0.000 2.153 113 E HA -0.160 4.132 4.350 -0.097 0.000 0.194 113 E C 2.153 178.788 176.600 0.059 0.000 0.988 113 E CA 0.814 57.187 56.400 -0.044 0.000 0.811 113 E CB -0.086 29.623 29.700 0.015 0.000 0.746 113 E HN 0.405 nan 8.360 nan 0.000 0.466 114 L N 0.982 122.227 121.223 0.037 0.000 2.027 114 L HA -0.152 4.130 4.340 -0.097 0.000 0.206 114 L C 2.353 179.330 176.870 0.178 0.000 1.074 114 L CA 0.965 55.853 54.840 0.080 0.000 0.745 114 L CB -0.096 41.983 42.059 0.034 0.000 0.898 114 L HN 0.217 nan 8.230 nan 0.000 0.433 115 L N 0.149 121.510 121.223 0.230 0.000 1.994 115 L HA -0.293 3.989 4.340 -0.097 0.000 0.208 115 L C 2.271 179.266 176.870 0.208 0.000 1.071 115 L CA 2.238 57.211 54.840 0.222 0.000 0.745 115 L CB -0.475 41.572 42.059 -0.021 0.000 0.892 115 L HN 0.483 nan 8.230 nan 0.000 0.431 116 N N 0.007 118.837 118.700 0.217 0.000 2.061 116 N HA -0.261 4.421 4.740 -0.097 0.000 0.193 116 N C 1.458 177.150 175.510 0.304 0.000 1.030 116 N CA 2.174 55.413 53.050 0.316 0.000 0.856 116 N CB -0.039 38.721 38.487 0.455 0.000 1.023 116 N HN 0.319 nan 8.380 nan 0.000 0.424 117 D N -0.397 120.163 120.400 0.267 0.000 2.117 117 D HA -0.142 4.440 4.640 -0.097 0.000 0.198 117 D C 2.050 178.519 176.300 0.281 0.000 0.982 117 D CA 0.778 54.950 54.000 0.287 0.000 0.828 117 D CB -0.921 39.962 40.800 0.139 0.000 0.967 117 D HN 0.416 nan 8.370 nan 0.000 0.464 118 C N 0.654 120.088 119.300 0.225 0.000 2.413 118 C HA -0.120 4.282 4.460 -0.097 0.000 0.277 118 C C 2.766 178.046 174.990 0.484 0.000 1.228 118 C CA 0.698 59.888 59.018 0.286 0.000 1.731 118 C CB -1.057 26.839 27.740 0.260 0.000 2.042 118 C HN 0.268 nan 8.230 nan 0.000 0.468 119 M N 0.099 119.966 119.600 0.445 0.000 2.099 119 M HA -0.121 4.300 4.480 -0.097 0.000 0.262 119 M C 2.196 178.787 176.300 0.485 0.000 1.067 119 M CA 2.336 57.895 55.300 0.432 0.000 1.124 119 M CB -0.857 31.797 32.600 0.090 0.000 1.353 119 M HN 0.467 nan 8.290 nan 0.000 0.410 120 T N -0.960 113.832 114.554 0.396 0.000 2.708 120 T HA -0.180 4.111 4.350 -0.097 0.000 0.266 120 T C 1.548 176.467 174.700 0.364 0.000 1.037 120 T CA 1.666 63.973 62.100 0.346 0.000 1.146 120 T CB -0.525 68.522 68.868 0.298 0.000 0.865 120 T HN 0.389 nan 8.240 nan 0.000 0.435 121 H N -0.131 119.093 119.070 0.258 0.000 2.321 121 H HA 0.063 4.561 4.556 -0.097 0.000 0.300 121 H C 1.826 177.264 175.328 0.183 0.000 1.087 121 H CA 1.330 57.500 56.048 0.202 0.000 1.319 121 H CB -0.639 29.239 29.762 0.192 0.000 1.379 121 H HN 0.324 nan 8.280 nan 0.000 0.501 122 F N -0.153 119.978 119.950 0.301 0.000 2.134 122 F HA -0.195 4.270 4.527 -0.103 0.000 0.299 122 F C 2.224 177.985 175.800 -0.065 0.000 1.097 122 F CA 1.017 59.106 58.000 0.148 0.000 1.264 122 F CB -0.449 38.707 39.000 0.259 0.000 1.001 122 F HN 0.122 nan 8.300 nan 0.000 0.479 123 F N 0.716 120.651 119.950 -0.026 0.000 2.069 123 F HA -0.246 4.247 4.527 -0.057 0.000 0.298 123 F C 2.145 177.757 175.800 -0.314 0.000 1.113 123 F CA 2.120 59.942 58.000 -0.297 0.000 1.214 123 F CB -0.459 38.464 39.000 -0.128 0.000 0.978 123 F HN -0.089 nan 8.300 nan 0.000 0.474 124 I N -0.155 120.489 120.570 0.123 0.000 2.252 124 I HA -0.218 3.894 4.170 -0.097 0.000 0.245 124 I C 2.310 178.340 176.117 -0.146 0.000 1.102 124 I CA 1.040 62.352 61.300 0.020 0.000 1.385 124 I CB -0.555 37.496 38.000 0.085 0.000 1.064 124 I HN 0.160 nan 8.210 nan 0.000 0.414 125 E N 0.989 121.079 120.200 -0.184 0.000 2.077 125 E HA -0.166 4.126 4.350 -0.097 0.000 0.193 125 E C 1.317 177.699 176.600 -0.363 0.000 0.989 125 E CA 1.051 57.308 56.400 -0.237 0.000 0.800 125 E CB -0.333 29.229 29.700 -0.231 0.000 0.746 125 E HN 0.574 nan 8.360 nan 0.000 0.452 126 N N 1.344 119.699 118.700 -0.574 0.000 2.314 126 N HA -0.015 4.667 4.740 -0.097 0.000 0.200 126 N C -0.398 174.781 175.510 -0.551 0.000 1.135 126 N CA -0.033 52.634 53.050 -0.638 0.000 0.835 126 N CB 0.209 38.111 38.487 -0.975 0.000 0.989 126 N HN 0.095 nan 8.380 nan 0.000 0.478 127 N N 0.979 119.411 118.700 -0.446 0.000 2.727 127 N HA -0.174 4.507 4.740 -0.097 0.000 0.249 127 N C 0.615 175.829 175.510 -0.493 0.000 1.048 127 N CA 0.205 53.038 53.050 -0.363 0.000 0.714 127 N CB -1.038 37.328 38.487 -0.201 0.000 0.959 127 N HN 0.221 nan 8.380 nan 0.000 0.544 128 L N 0.463 121.133 121.223 -0.922 0.000 2.275 128 L HA -0.024 4.258 4.340 -0.097 0.000 0.215 128 L C 2.590 178.904 176.870 -0.927 0.000 1.119 128 L CA 1.288 55.420 54.840 -1.180 0.000 0.790 128 L CB -0.423 40.434 42.059 -2.003 0.000 0.919 128 L HN 0.476 nan 8.230 nan 0.000 0.443 129 M N -2.101 116.966 119.600 -0.887 0.000 2.460 129 M HA -0.091 4.331 4.480 -0.097 0.000 0.263 129 M C 1.221 177.415 176.300 -0.177 0.000 1.071 129 M CA 1.458 56.417 55.300 -0.568 0.000 1.096 129 M CB -1.301 30.919 32.600 -0.633 0.000 1.408 129 M HN 0.228 nan 8.290 nan 0.000 0.463 130 N N 0.953 119.551 118.700 -0.169 0.000 2.409 130 N HA -0.079 4.603 4.740 -0.097 0.000 0.179 130 N C 0.252 175.592 175.510 -0.283 0.000 1.032 130 N CA 0.970 53.916 53.050 -0.174 0.000 0.898 130 N CB -0.302 38.055 38.487 -0.216 0.000 0.971 130 N HN 0.673 nan 8.380 nan 0.000 0.441 131 H N -2.015 116.978 119.070 -0.127 0.000 2.581 131 H HA 0.265 4.761 4.556 -0.100 0.000 0.275 131 H C -0.951 174.445 175.328 0.114 0.000 1.126 131 H CA -0.343 55.681 56.048 -0.039 0.000 1.097 131 H CB 0.009 29.712 29.762 -0.098 0.000 1.626 131 H HN -0.023 nan 8.280 nan 0.000 0.565 132 F N 2.528 122.475 119.950 -0.005 0.000 2.660 132 F HA 0.421 4.883 4.527 -0.108 0.000 0.352 132 F C -2.895 172.998 175.800 0.155 0.000 1.257 132 F CA -3.300 54.743 58.000 0.071 0.000 1.200 132 F CB 1.058 40.085 39.000 0.045 0.000 1.473 132 F HN -0.149 nan 8.300 nan 0.000 0.561 133 P HA 0.221 nan 4.420 nan 0.000 0.284 133 P C 0.239 177.421 177.300 -0.198 0.000 1.343 133 P CA -0.203 62.857 63.100 -0.068 0.000 0.826 133 P CB 0.907 32.593 31.700 -0.025 0.000 0.956 134 L N 2.050 123.160 121.223 -0.189 0.000 2.693 134 L HA 0.083 4.365 4.340 -0.097 0.000 0.242 134 L C 1.122 177.932 176.870 -0.101 0.000 1.157 134 L CA 0.633 55.349 54.840 -0.206 0.000 0.929 134 L CB -1.820 40.154 42.059 -0.141 0.000 1.103 134 L HN 0.529 nan 8.230 nan 0.000 0.430 135 E N 0.000 120.156 120.200 -0.073 0.000 2.725 135 E HA 0.000 4.292 4.350 -0.097 0.000 0.291 135 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 135 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440