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 2av3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKLAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.561 174.600 -0.064 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.268 63.200 0.113 0.000 0.593 3 V N 1.240 121.043 119.914 -0.184 0.000 2.594 3 V HA -0.063 4.059 4.120 0.004 0.000 0.253 3 V C 1.621 177.485 176.094 -0.382 0.000 1.069 3 V CA 1.709 63.804 62.300 -0.343 0.000 1.082 3 V CB -1.116 30.410 31.823 -0.496 0.000 0.680 3 V HN 0.836 nan 8.190 nan 0.000 0.469 4 Y N 0.281 120.540 120.300 -0.069 0.000 2.263 4 Y HA -0.087 4.464 4.550 0.002 0.000 0.292 4 Y C 2.507 178.371 175.900 -0.060 0.000 1.130 4 Y CA 1.593 59.655 58.100 -0.063 0.000 1.179 4 Y CB -0.467 37.963 38.460 -0.050 0.000 0.998 4 Y HN 0.317 nan 8.280 nan 0.000 0.532 5 D N -0.270 120.178 120.400 0.079 0.000 2.149 5 D HA -0.080 4.562 4.640 0.004 0.000 0.201 5 D C 2.252 178.538 176.300 -0.022 0.000 0.972 5 D CA 1.241 55.257 54.000 0.026 0.000 0.835 5 D CB -0.357 40.455 40.800 0.021 0.000 0.966 5 D HN 0.328 nan 8.370 nan 0.000 0.476 6 A N 1.197 123.983 122.820 -0.057 0.000 1.930 6 A HA -0.005 4.317 4.320 0.004 0.000 0.217 6 A C 2.298 179.821 177.584 -0.101 0.000 1.175 6 A CA 1.868 53.855 52.037 -0.083 0.000 0.627 6 A CB -0.504 18.429 19.000 -0.113 0.000 0.815 6 A HN 0.223 nan 8.150 nan 0.000 0.443 7 A N -0.252 122.497 122.820 -0.118 0.000 1.969 7 A HA 0.254 4.576 4.320 0.004 0.000 0.218 7 A C 2.337 179.872 177.584 -0.082 0.000 1.169 7 A CA 1.623 53.585 52.037 -0.125 0.000 0.635 7 A CB -0.755 18.161 19.000 -0.140 0.000 0.810 7 A HN 1.024 nan 8.150 nan 0.000 0.445 8 A N -0.968 121.823 122.820 -0.049 0.000 2.172 8 A HA -0.070 4.253 4.320 0.004 0.000 0.216 8 A C 1.816 179.374 177.584 -0.044 0.000 1.154 8 A CA 1.124 53.140 52.037 -0.035 0.000 0.701 8 A CB -0.260 18.732 19.000 -0.013 0.000 0.789 8 A HN 0.480 nan 8.150 nan 0.000 0.465 9 Q N -0.334 119.434 119.800 -0.055 0.000 2.472 9 Q HA 0.126 4.468 4.340 0.004 0.000 0.208 9 Q C 0.101 176.061 176.000 -0.068 0.000 0.958 9 Q CA 0.375 56.145 55.803 -0.055 0.000 0.932 9 Q CB -0.228 28.478 28.738 -0.054 0.000 1.007 9 Q HN 0.628 nan 8.270 nan 0.000 0.508 10 L N 2.984 124.157 121.223 -0.082 0.000 2.387 10 L HA 0.120 4.462 4.340 0.004 0.000 0.267 10 L C 0.731 177.554 176.870 -0.078 0.000 1.197 10 L CA -0.390 54.392 54.840 -0.097 0.000 1.070 10 L CB -0.374 41.611 42.059 -0.123 0.000 1.349 10 L HN 0.027 nan 8.230 nan 0.000 0.422 11 T N -1.777 112.737 114.554 -0.067 0.000 2.726 11 T HA 0.300 4.652 4.350 0.004 0.000 0.294 11 T C 1.511 176.179 174.700 -0.054 0.000 1.013 11 T CA -0.030 62.038 62.100 -0.053 0.000 0.996 11 T CB 1.554 70.395 68.868 -0.045 0.000 1.016 11 T HN 0.423 nan 8.240 nan 0.000 0.529 12 A N 0.756 123.552 122.820 -0.041 0.000 1.892 12 A HA -0.160 4.163 4.320 0.004 0.000 0.218 12 A C 2.117 179.679 177.584 -0.037 0.000 1.188 12 A CA 1.998 54.014 52.037 -0.035 0.000 0.631 12 A CB -1.146 17.840 19.000 -0.023 0.000 0.822 12 A HN 0.937 nan 8.150 nan 0.000 0.447 13 D N -0.565 119.812 120.400 -0.039 0.000 2.178 13 D HA -0.060 4.582 4.640 0.004 0.000 0.202 13 D C 2.094 178.356 176.300 -0.062 0.000 0.974 13 D CA 1.287 55.262 54.000 -0.042 0.000 0.841 13 D CB -0.196 40.578 40.800 -0.043 0.000 0.953 13 D HN 0.248 nan 8.370 nan 0.000 0.478 14 V N 1.326 121.194 119.914 -0.076 0.000 2.307 14 V HA -0.237 3.885 4.120 0.004 0.000 0.245 14 V C 2.351 178.372 176.094 -0.123 0.000 1.045 14 V CA 1.552 63.789 62.300 -0.105 0.000 1.024 14 V CB -0.313 31.445 31.823 -0.109 0.000 0.651 14 V HN 0.117 nan 8.190 nan 0.000 0.449 15 K N 0.169 120.506 120.400 -0.105 0.000 2.057 15 K HA -0.243 4.080 4.320 0.004 0.000 0.207 15 K C 2.234 178.793 176.600 -0.068 0.000 1.049 15 K CA 1.668 57.890 56.287 -0.108 0.000 0.931 15 K CB -0.243 32.208 32.500 -0.082 0.000 0.714 15 K HN 0.216 nan 8.250 nan 0.000 0.440 16 K N 1.605 121.986 120.400 -0.031 0.000 2.026 16 K HA -0.160 4.162 4.320 0.004 0.000 0.208 16 K C 1.375 178.013 176.600 0.063 0.000 1.048 16 K CA 1.899 58.196 56.287 0.017 0.000 0.929 16 K CB -0.279 32.235 32.500 0.023 0.000 0.713 16 K HN 0.043 nan 8.250 nan 0.000 0.439 17 D N 0.222 120.647 120.400 0.042 0.000 2.178 17 D HA -0.124 4.518 4.640 0.004 0.000 0.201 17 D C 1.917 178.332 176.300 0.192 0.000 0.980 17 D CA 0.919 55.011 54.000 0.153 0.000 0.842 17 D CB -0.040 40.713 40.800 -0.078 0.000 0.948 17 D HN 0.223 nan 8.370 nan 0.000 0.472 18 L N 0.320 121.519 121.223 -0.039 0.000 2.027 18 L HA -0.114 4.229 4.340 0.004 0.000 0.206 18 L C 2.637 179.531 176.870 0.040 0.000 1.074 18 L CA 1.079 55.791 54.840 -0.213 0.000 0.745 18 L CB -0.165 41.599 42.059 -0.492 0.000 0.898 18 L HN -0.065 nan 8.230 nan 0.000 0.433 19 R N -0.163 120.369 120.500 0.053 0.000 2.066 19 R HA -0.149 4.193 4.340 0.004 0.000 0.232 19 R C 1.942 178.352 176.300 0.184 0.000 1.131 19 R CA 1.533 57.716 56.100 0.139 0.000 0.955 19 R CB -0.402 29.951 30.300 0.089 0.000 0.851 19 R HN 0.351 nan 8.270 nan 0.000 0.432 20 D N 0.244 120.744 120.400 0.167 0.000 2.123 20 D HA -0.134 4.509 4.640 0.004 0.000 0.196 20 D C 2.057 178.383 176.300 0.042 0.000 0.992 20 D CA 1.933 56.033 54.000 0.167 0.000 0.833 20 D CB -0.215 40.746 40.800 0.268 0.000 0.954 20 D HN 0.239 nan 8.370 nan 0.000 0.455 21 S N -0.485 115.154 115.700 -0.102 0.000 2.395 21 S HA -0.123 4.349 4.470 0.004 0.000 0.225 21 S C 2.033 176.521 174.600 -0.187 0.000 1.027 21 S CA 0.210 58.002 58.200 -0.681 0.000 0.965 21 S CB -0.916 61.903 63.200 -0.636 0.000 0.812 21 S HN 0.503 nan 8.310 nan 0.000 0.482 22 W N 2.946 124.262 121.300 0.027 0.000 2.374 22 W HA -0.125 4.538 4.660 0.005 0.000 0.288 22 W C 2.047 178.567 176.519 0.002 0.000 1.218 22 W CA 1.684 59.087 57.345 0.097 0.000 1.245 22 W CB -0.220 29.362 29.460 0.203 0.000 1.126 22 W HN 0.366 nan 8.180 nan 0.000 0.545 23 K N 0.743 121.146 120.400 0.005 0.000 2.127 23 K HA -0.220 4.102 4.320 0.004 0.000 0.208 23 K C 1.608 178.106 176.600 -0.170 0.000 1.047 23 K CA 2.429 58.675 56.287 -0.068 0.000 0.927 23 K CB -0.725 31.799 32.500 0.041 0.000 0.716 23 K HN 0.115 nan 8.250 nan 0.000 0.450 24 V N -0.175 119.653 119.914 -0.143 0.000 2.374 24 V HA -0.070 4.052 4.120 0.004 0.000 0.241 24 V C 2.073 178.016 176.094 -0.253 0.000 1.034 24 V CA 1.129 63.363 62.300 -0.110 0.000 1.037 24 V CB -0.334 31.566 31.823 0.128 0.000 0.682 24 V HN 0.147 nan 8.190 nan 0.000 0.463 25 I N 1.739 122.105 120.570 -0.341 0.000 2.286 25 I HA -0.126 4.046 4.170 0.004 0.000 0.248 25 I C 2.367 178.048 176.117 -0.728 0.000 1.115 25 I CA 1.860 62.903 61.300 -0.429 0.000 1.392 25 I CB -1.074 36.698 38.000 -0.380 0.000 1.065 25 I HN 0.318 nan 8.210 nan 0.000 0.418 26 G N -0.790 107.232 108.800 -1.297 0.000 2.848 26 G HA2 -0.110 3.852 3.960 0.004 0.000 0.208 26 G HA3 -0.110 3.852 3.960 0.004 0.000 0.208 26 G C 1.643 176.065 174.900 -0.796 0.000 1.152 26 G CA 0.805 44.867 45.100 -1.730 0.000 0.789 26 G HN 0.506 nan 8.290 nan 0.000 0.531 27 S N -0.655 114.731 115.700 -0.524 0.000 2.461 27 S HA -0.011 4.462 4.470 0.004 0.000 0.228 27 S C 0.796 175.260 174.600 -0.227 0.000 1.005 27 S CA 0.770 58.793 58.200 -0.296 0.000 0.942 27 S CB 0.270 63.347 63.200 -0.205 0.000 0.776 27 S HN 0.173 nan 8.310 nan 0.000 0.514 28 D N 0.750 120.999 120.400 -0.251 0.000 2.441 28 D HA 0.364 5.007 4.640 0.004 0.000 0.287 28 D C 0.572 176.754 176.300 -0.196 0.000 1.198 28 D CA -0.413 53.481 54.000 -0.176 0.000 0.894 28 D CB 0.614 41.332 40.800 -0.138 0.000 1.070 28 D HN 0.119 nan 8.370 nan 0.000 0.499 29 K N 0.949 121.228 120.400 -0.202 0.000 2.097 29 K HA -0.149 4.174 4.320 0.004 0.000 0.206 29 K C 1.722 178.257 176.600 -0.107 0.000 1.049 29 K CA 0.863 57.035 56.287 -0.192 0.000 0.933 29 K CB 0.394 32.748 32.500 -0.243 0.000 0.717 29 K HN 0.188 nan 8.250 nan 0.000 0.442 30 K N 0.560 120.921 120.400 -0.065 0.000 2.007 30 K HA -0.099 4.223 4.320 0.004 0.000 0.206 30 K C 2.226 178.796 176.600 -0.050 0.000 1.047 30 K CA 1.473 57.740 56.287 -0.034 0.000 0.937 30 K CB -0.253 32.241 32.500 -0.010 0.000 0.718 30 K HN 0.185 nan 8.250 nan 0.000 0.438 31 G N 0.554 109.316 108.800 -0.064 0.000 2.421 31 G HA2 -0.261 3.701 3.960 0.004 0.000 0.216 31 G HA3 -0.261 3.701 3.960 0.004 0.000 0.216 31 G C 1.093 175.944 174.900 -0.082 0.000 1.171 31 G CA 1.150 46.211 45.100 -0.065 0.000 0.775 31 G HN 0.425 nan 8.290 nan 0.000 0.543 32 N N 0.371 119.004 118.700 -0.112 0.000 2.331 32 N HA 0.009 4.751 4.740 0.004 0.000 0.180 32 N C 2.328 177.763 175.510 -0.125 0.000 1.019 32 N CA 0.508 53.480 53.050 -0.131 0.000 0.881 32 N CB -0.090 38.291 38.487 -0.178 0.000 0.972 32 N HN 0.335 nan 8.380 nan 0.000 0.435 33 G N 0.718 109.451 108.800 -0.111 0.000 2.402 33 G HA2 -0.172 3.790 3.960 0.004 0.000 0.216 33 G HA3 -0.172 3.790 3.960 0.004 0.000 0.216 33 G C 1.547 176.392 174.900 -0.092 0.000 1.162 33 G CA 0.465 45.504 45.100 -0.101 0.000 0.777 33 G HN 0.103 nan 8.290 nan 0.000 0.539 34 V N 1.421 121.295 119.914 -0.067 0.000 2.453 34 V HA -0.052 4.070 4.120 0.004 0.000 0.247 34 V C 3.283 179.335 176.094 -0.070 0.000 1.048 34 V CA 1.789 64.060 62.300 -0.048 0.000 1.049 34 V CB -0.575 31.235 31.823 -0.021 0.000 0.672 34 V HN 0.464 nan 8.190 nan 0.000 0.457 35 A N -0.204 122.568 122.820 -0.080 0.000 1.902 35 A HA -0.203 4.120 4.320 0.004 0.000 0.217 35 A C 2.156 179.670 177.584 -0.118 0.000 1.181 35 A CA 1.984 53.970 52.037 -0.085 0.000 0.623 35 A CB -0.564 18.385 19.000 -0.084 0.000 0.818 35 A HN 0.426 nan 8.150 nan 0.000 0.443 36 L N -0.886 120.252 121.223 -0.141 0.000 2.012 36 L HA -0.178 4.164 4.340 0.004 0.000 0.210 36 L C 2.501 179.225 176.870 -0.244 0.000 1.073 36 L CA 2.033 56.767 54.840 -0.176 0.000 0.748 36 L CB -0.458 41.496 42.059 -0.174 0.000 0.891 36 L HN 0.305 nan 8.230 nan 0.000 0.431 37 M N -1.026 118.413 119.600 -0.269 0.000 2.132 37 M HA -0.123 4.359 4.480 0.004 0.000 0.263 37 M C 2.324 178.279 176.300 -0.576 0.000 1.065 37 M CA 2.069 57.074 55.300 -0.493 0.000 1.122 37 M CB -1.830 30.576 32.600 -0.323 0.000 1.365 37 M HN 0.533 nan 8.290 nan 0.000 0.411 38 T N -2.614 111.811 114.554 -0.215 0.000 2.788 38 T HA -0.100 4.252 4.350 0.004 0.000 0.268 38 T C 1.787 176.438 174.700 -0.082 0.000 1.044 38 T CA 1.936 64.006 62.100 -0.050 0.000 1.139 38 T CB -0.913 67.957 68.868 0.004 0.000 0.867 38 T HN 0.274 nan 8.240 nan 0.000 0.454 39 T N 2.082 116.556 114.554 -0.134 0.000 2.821 39 T HA 0.089 4.441 4.350 0.004 0.000 0.267 39 T C 1.773 176.397 174.700 -0.127 0.000 1.046 39 T CA 1.038 63.077 62.100 -0.101 0.000 1.139 39 T CB -0.464 68.343 68.868 -0.101 0.000 0.871 39 T HN 0.257 nan 8.240 nan 0.000 0.454 40 L N 0.631 121.696 121.223 -0.263 0.000 2.017 40 L HA 0.009 4.352 4.340 0.004 0.000 0.208 40 L C 1.805 178.591 176.870 -0.141 0.000 1.073 40 L CA 1.843 56.517 54.840 -0.276 0.000 0.745 40 L CB -0.763 41.000 42.059 -0.494 0.000 0.894 40 L HN 0.132 nan 8.230 nan 0.000 0.432 41 F N -0.073 119.848 119.950 -0.048 0.000 2.293 41 F HA 0.011 4.540 4.527 0.003 0.000 0.300 41 F C 2.467 178.259 175.800 -0.012 0.000 1.086 41 F CA 0.669 58.651 58.000 -0.030 0.000 1.375 41 F CB -1.583 37.379 39.000 -0.064 0.000 1.045 41 F HN 0.214 nan 8.300 nan 0.000 0.516 42 A N -0.125 122.777 122.820 0.137 0.000 1.874 42 A HA -0.085 4.237 4.320 0.004 0.000 0.214 42 A C 1.890 179.508 177.584 0.057 0.000 1.189 42 A CA 1.628 53.713 52.037 0.080 0.000 0.615 42 A CB -0.580 18.445 19.000 0.043 0.000 0.830 42 A HN 0.201 nan 8.150 nan 0.000 0.443 43 D N -0.227 120.196 120.400 0.038 0.000 2.289 43 D HA 0.011 4.653 4.640 0.004 0.000 0.207 43 D C -0.288 176.042 176.300 0.049 0.000 0.966 43 D CA 0.761 54.780 54.000 0.031 0.000 0.868 43 D CB -0.191 40.615 40.800 0.009 0.000 0.943 43 D HN 0.460 nan 8.370 nan 0.000 0.514 44 N N 0.857 119.602 118.700 0.074 0.000 2.791 44 N HA 0.092 4.835 4.740 0.004 0.000 0.265 44 N C 0.807 176.411 175.510 0.157 0.000 1.580 44 N CA -0.186 52.926 53.050 0.103 0.000 0.809 44 N CB 1.233 39.781 38.487 0.101 0.000 1.178 44 N HN -0.182 nan 8.380 nan 0.000 0.499 45 Q N 0.714 120.589 119.800 0.125 0.000 2.248 45 Q HA -0.224 4.118 4.340 0.004 0.000 0.208 45 Q C 1.603 177.673 176.000 0.117 0.000 0.984 45 Q CA 1.216 57.091 55.803 0.120 0.000 0.875 45 Q CB 0.095 28.874 28.738 0.067 0.000 0.910 45 Q HN 0.717 nan 8.270 nan 0.000 0.433 46 E N 0.467 120.732 120.200 0.109 0.000 2.209 46 E HA -0.161 4.191 4.350 0.004 0.000 0.196 46 E C 1.570 178.249 176.600 0.131 0.000 0.993 46 E CA 1.735 58.187 56.400 0.088 0.000 0.819 46 E CB -0.521 29.229 29.700 0.084 0.000 0.745 46 E HN 0.398 nan 8.360 nan 0.000 0.477 47 T N -1.064 113.648 114.554 0.263 0.000 3.085 47 T HA 0.106 4.458 4.350 0.004 0.000 0.263 47 T C 2.109 177.132 174.700 0.538 0.000 1.127 47 T CA 0.313 62.694 62.100 0.469 0.000 1.103 47 T CB -0.453 68.736 68.868 0.534 0.000 0.921 47 T HN 0.142 nan 8.240 nan 0.000 0.510 48 I N 1.876 122.638 120.570 0.319 0.000 2.264 48 I HA -0.080 4.092 4.170 0.004 0.000 0.248 48 I C 2.982 179.163 176.117 0.106 0.000 1.111 48 I CA 1.337 62.712 61.300 0.125 0.000 1.382 48 I CB -0.935 37.007 38.000 -0.097 0.000 1.060 48 I HN 0.444 nan 8.210 nan 0.000 0.418 49 G N 0.311 109.105 108.800 -0.011 0.000 2.475 49 G HA2 -0.283 3.680 3.960 0.004 0.000 0.220 49 G HA3 -0.283 3.680 3.960 0.004 0.000 0.220 49 G C 1.363 176.180 174.900 -0.138 0.000 1.125 49 G CA 0.740 45.762 45.100 -0.131 0.000 0.755 49 G HN 0.344 nan 8.290 nan 0.000 0.565 50 Y N -0.722 119.566 120.300 -0.021 0.000 2.509 50 Y HA 0.188 4.740 4.550 0.004 0.000 0.293 50 Y C 1.171 176.827 175.900 -0.408 0.000 1.133 50 Y CA 0.099 58.057 58.100 -0.236 0.000 1.283 50 Y CB -0.100 38.136 38.460 -0.373 0.000 1.001 50 Y HN 0.192 nan 8.280 nan 0.000 0.555 51 F N -0.568 119.440 119.950 0.096 0.000 2.837 51 F HA 0.243 4.773 4.527 0.004 0.000 0.298 51 F C 1.323 177.080 175.800 -0.072 0.000 1.161 51 F CA -0.697 57.300 58.000 -0.005 0.000 1.353 51 F CB -0.123 38.865 39.000 -0.021 0.000 0.951 51 F HN -0.151 nan 8.300 nan 0.000 0.508 52 K N 0.402 120.833 120.400 0.050 0.000 2.074 52 K HA -0.224 4.098 4.320 0.004 0.000 0.209 52 K C 2.217 178.824 176.600 0.012 0.000 1.048 52 K CA 1.313 57.604 56.287 0.006 0.000 0.926 52 K CB -0.111 32.379 32.500 -0.017 0.000 0.713 52 K HN 0.247 nan 8.250 nan 0.000 0.444 53 R N 0.825 121.339 120.500 0.022 0.000 2.127 53 R HA -0.139 4.204 4.340 0.004 0.000 0.238 53 R C 1.763 178.082 176.300 0.033 0.000 1.134 53 R CA 1.051 57.165 56.100 0.023 0.000 0.975 53 R CB -0.103 30.210 30.300 0.023 0.000 0.865 53 R HN 0.061 nan 8.270 nan 0.000 0.447 54 L N -0.126 121.129 121.223 0.054 0.000 2.362 54 L HA 0.064 4.407 4.340 0.004 0.000 0.219 54 L C 1.502 178.375 176.870 0.005 0.000 1.134 54 L CA 1.697 56.563 54.840 0.044 0.000 0.807 54 L CB -0.698 41.397 42.059 0.059 0.000 0.927 54 L HN 0.540 nan 8.230 nan 0.000 0.447 55 G N -0.664 108.129 108.800 -0.012 0.000 2.498 55 G HA2 -0.332 3.631 3.960 0.004 0.000 0.245 55 G HA3 -0.332 3.631 3.960 0.004 0.000 0.245 55 G C -0.214 174.651 174.900 -0.058 0.000 1.204 55 G CA -0.004 45.080 45.100 -0.027 0.000 0.933 55 G HN 0.247 nan 8.290 nan 0.000 0.574 56 D N 0.718 121.090 120.400 -0.047 0.000 2.398 56 D HA 0.378 5.021 4.640 0.004 0.000 0.250 56 D C 1.640 177.898 176.300 -0.070 0.000 1.287 56 D CA 0.581 54.545 54.000 -0.059 0.000 0.992 56 D CB 0.716 41.494 40.800 -0.036 0.000 1.071 56 D HN 0.436 nan 8.370 nan 0.000 0.514 57 V N 3.134 122.967 119.914 -0.135 0.000 2.720 57 V HA -0.230 3.892 4.120 0.004 0.000 0.256 57 V C 2.280 178.344 176.094 -0.050 0.000 1.082 57 V CA 2.110 64.315 62.300 -0.158 0.000 1.101 57 V CB -0.483 31.038 31.823 -0.503 0.000 0.693 57 V HN 0.698 nan 8.190 nan 0.000 0.479 58 S N -1.110 114.563 115.700 -0.046 0.000 2.515 58 S HA -0.140 4.333 4.470 0.004 0.000 0.231 58 S C 1.677 176.279 174.600 0.004 0.000 0.987 58 S CA 0.472 58.668 58.200 -0.007 0.000 0.936 58 S CB -0.201 62.991 63.200 -0.014 0.000 0.766 58 S HN 0.584 nan 8.310 nan 0.000 0.528 59 Q N 1.227 121.026 119.800 -0.001 0.000 2.369 59 Q HA 0.180 4.522 4.340 0.004 0.000 0.206 59 Q C 1.794 177.803 176.000 0.014 0.000 0.963 59 Q CA 0.769 56.575 55.803 0.004 0.000 0.894 59 Q CB -1.049 27.689 28.738 0.001 0.000 0.965 59 Q HN 0.708 nan 8.270 nan 0.000 0.475 60 G N 1.421 110.237 108.800 0.026 0.000 2.611 60 G HA2 -0.460 3.502 3.960 0.004 0.000 0.301 60 G HA3 -0.460 3.502 3.960 0.004 0.000 0.301 60 G C 0.849 175.766 174.900 0.028 0.000 1.233 60 G CA 0.720 45.840 45.100 0.034 0.000 0.993 60 G HN 0.359 nan 8.290 nan 0.000 0.553 61 M N 1.269 120.879 119.600 0.018 0.000 2.195 61 M HA 0.083 4.565 4.480 0.004 0.000 0.260 61 M C 2.715 179.025 176.300 0.017 0.000 1.066 61 M CA 2.934 58.243 55.300 0.015 0.000 1.089 61 M CB -0.772 31.831 32.600 0.005 0.000 1.377 61 M HN 1.303 nan 8.290 nan 0.000 0.411 62 A N -0.489 122.340 122.820 0.014 0.000 2.119 62 A HA -0.043 4.280 4.320 0.004 0.000 0.217 62 A C 1.210 178.804 177.584 0.016 0.000 1.153 62 A CA 0.669 52.714 52.037 0.012 0.000 0.692 62 A CB -0.843 18.162 19.000 0.008 0.000 0.799 62 A HN 0.577 nan 8.150 nan 0.000 0.458 63 N N 0.943 119.655 118.700 0.021 0.000 2.402 63 N HA 0.025 4.767 4.740 0.004 0.000 0.252 63 N C -0.375 175.156 175.510 0.035 0.000 1.118 63 N CA -0.111 52.953 53.050 0.024 0.000 0.945 63 N CB 0.554 39.055 38.487 0.025 0.000 1.147 63 N HN 0.173 nan 8.380 nan 0.000 0.495 64 D N 3.524 123.943 120.400 0.032 0.000 2.123 64 D HA -0.166 4.477 4.640 0.004 0.000 0.196 64 D C 1.162 177.495 176.300 0.055 0.000 0.992 64 D CA 1.467 55.490 54.000 0.038 0.000 0.833 64 D CB 0.424 41.242 40.800 0.030 0.000 0.954 64 D HN 0.620 nan 8.370 nan 0.000 0.455 65 K N 0.058 120.493 120.400 0.057 0.000 2.097 65 K HA -0.089 4.233 4.320 0.004 0.000 0.205 65 K C 2.101 178.772 176.600 0.118 0.000 1.050 65 K CA 0.294 56.629 56.287 0.080 0.000 0.938 65 K CB -0.104 32.436 32.500 0.065 0.000 0.718 65 K HN 0.030 nan 8.250 nan 0.000 0.442 66 L N 1.576 122.859 121.223 0.101 0.000 2.056 66 L HA -0.109 4.233 4.340 0.004 0.000 0.207 66 L C 2.360 179.315 176.870 0.140 0.000 1.078 66 L CA 1.574 56.496 54.840 0.135 0.000 0.749 66 L CB -0.352 41.768 42.059 0.102 0.000 0.901 66 L HN 0.008 nan 8.230 nan 0.000 0.433 67 R N -0.758 119.797 120.500 0.092 0.000 2.081 67 R HA -0.130 4.212 4.340 0.004 0.000 0.235 67 R C 2.172 178.520 176.300 0.081 0.000 1.131 67 R CA 1.408 57.550 56.100 0.070 0.000 0.960 67 R CB -0.764 29.565 30.300 0.048 0.000 0.856 67 R HN 0.560 nan 8.270 nan 0.000 0.436 68 G N -0.711 108.146 108.800 0.096 0.000 2.418 68 G HA2 -0.345 3.617 3.960 0.004 0.000 0.217 68 G HA3 -0.345 3.617 3.960 0.004 0.000 0.217 68 G C 1.236 176.211 174.900 0.125 0.000 1.158 68 G CA 1.309 46.468 45.100 0.098 0.000 0.771 68 G HN 0.500 nan 8.290 nan 0.000 0.545 69 H N 1.043 120.163 119.070 0.082 0.000 2.321 69 H HA -0.013 4.544 4.556 0.003 0.000 0.300 69 H C 2.735 178.115 175.328 0.086 0.000 1.087 69 H CA 2.015 58.125 56.048 0.103 0.000 1.319 69 H CB -0.153 29.692 29.762 0.139 0.000 1.379 69 H HN 0.279 nan 8.280 nan 0.000 0.501 70 S N 0.073 115.754 115.700 -0.032 0.000 2.368 70 S HA -0.129 4.343 4.470 0.004 0.000 0.225 70 S C 2.320 176.872 174.600 -0.079 0.000 1.030 70 S CA 1.443 59.581 58.200 -0.102 0.000 0.999 70 S CB -0.263 62.929 63.200 -0.014 0.000 0.844 70 S HN 0.415 nan 8.310 nan 0.000 0.459 71 I N 1.414 121.986 120.570 0.003 0.000 2.226 71 I HA -0.179 3.994 4.170 0.004 0.000 0.245 71 I C 2.486 178.696 176.117 0.155 0.000 1.100 71 I CA 1.179 62.525 61.300 0.077 0.000 1.374 71 I CB -0.830 37.247 38.000 0.127 0.000 1.057 71 I HN 0.275 nan 8.210 nan 0.000 0.413 72 T N 1.345 115.954 114.554 0.092 0.000 2.788 72 T HA -0.179 4.173 4.350 0.004 0.000 0.268 72 T C 1.959 176.682 174.700 0.039 0.000 1.044 72 T CA 1.188 63.352 62.100 0.106 0.000 1.139 72 T CB -0.337 68.558 68.868 0.046 0.000 0.867 72 T HN 0.319 nan 8.240 nan 0.000 0.454 73 L N 0.439 121.590 121.223 -0.119 0.000 2.083 73 L HA -0.090 4.252 4.340 0.004 0.000 0.209 73 L C 2.248 179.073 176.870 -0.075 0.000 1.083 73 L CA 1.328 56.085 54.840 -0.138 0.000 0.752 73 L CB -0.327 41.577 42.059 -0.259 0.000 0.899 73 L HN 0.182 nan 8.230 nan 0.000 0.433 74 M N -1.406 118.165 119.600 -0.048 0.000 2.296 74 M HA -0.193 4.289 4.480 0.004 0.000 0.265 74 M C 2.067 178.318 176.300 -0.082 0.000 1.064 74 M CA 1.555 56.843 55.300 -0.020 0.000 1.109 74 M CB -1.105 31.454 32.600 -0.068 0.000 1.396 74 M HN 0.301 nan 8.290 nan 0.000 0.430 75 Y N 0.118 120.428 120.300 0.017 0.000 2.516 75 Y HA 0.042 4.595 4.550 0.004 0.000 0.291 75 Y C 2.459 178.284 175.900 -0.125 0.000 1.131 75 Y CA 1.008 59.107 58.100 -0.002 0.000 1.281 75 Y CB -0.612 37.847 38.460 -0.001 0.000 1.013 75 Y HN 0.247 nan 8.280 nan 0.000 0.554 76 A N -0.319 122.436 122.820 -0.108 0.000 1.930 76 A HA -0.063 4.259 4.320 0.004 0.000 0.215 76 A C 2.109 179.249 177.584 -0.740 0.000 1.176 76 A CA 1.025 52.829 52.037 -0.388 0.000 0.632 76 A CB -0.783 18.009 19.000 -0.347 0.000 0.819 76 A HN 0.437 nan 8.150 nan 0.000 0.445 77 L N -0.956 119.965 121.223 -0.504 0.000 2.093 77 L HA -0.193 4.149 4.340 0.004 0.000 0.208 77 L C 2.806 179.258 176.870 -0.698 0.000 1.085 77 L CA 1.567 56.081 54.840 -0.543 0.000 0.755 77 L CB -0.438 41.393 42.059 -0.379 0.000 0.904 77 L HN 0.471 nan 8.230 nan 0.000 0.435 78 Q N 0.768 120.258 119.800 -0.516 0.000 2.084 78 Q HA -0.239 4.103 4.340 0.004 0.000 0.202 78 Q C 1.991 177.871 176.000 -0.200 0.000 0.978 78 Q CA 1.887 57.504 55.803 -0.311 0.000 0.844 78 Q CB -0.276 28.506 28.738 0.072 0.000 0.898 78 Q HN 0.327 nan 8.270 nan 0.000 0.426 79 N N -0.516 118.087 118.700 -0.162 0.000 2.043 79 N HA -0.166 4.576 4.740 0.004 0.000 0.193 79 N C 1.424 176.958 175.510 0.041 0.000 1.037 79 N CA 1.662 54.677 53.050 -0.059 0.000 0.851 79 N CB -0.417 38.014 38.487 -0.095 0.000 1.027 79 N HN 0.253 nan 8.380 nan 0.000 0.422 80 F N 1.349 121.210 119.950 -0.148 0.000 2.095 80 F HA -0.125 4.404 4.527 0.002 0.000 0.298 80 F C 2.393 178.056 175.800 -0.229 0.000 1.104 80 F CA 0.395 58.291 58.000 -0.174 0.000 1.232 80 F CB -1.031 37.862 39.000 -0.179 0.000 0.987 80 F HN 0.053 nan 8.300 nan 0.000 0.475 81 I N 0.264 120.744 120.570 -0.149 0.000 2.208 81 I HA -0.258 3.914 4.170 0.004 0.000 0.245 81 I C 1.908 177.959 176.117 -0.110 0.000 1.097 81 I CA 1.481 62.636 61.300 -0.241 0.000 1.363 81 I CB -1.313 36.386 38.000 -0.501 0.000 1.051 81 I HN 0.086 nan 8.210 nan 0.000 0.413 82 D N 0.384 120.744 120.400 -0.066 0.000 2.264 82 D HA -0.130 4.512 4.640 0.004 0.000 0.208 82 D C 1.901 178.200 176.300 -0.000 0.000 0.966 82 D CA 0.727 54.723 54.000 -0.007 0.000 0.864 82 D CB -0.031 40.783 40.800 0.023 0.000 0.933 82 D HN 0.359 nan 8.370 nan 0.000 0.499 83 Q N -0.220 119.580 119.800 0.000 0.000 2.319 83 Q HA 0.176 4.518 4.340 0.004 0.000 0.202 83 Q C 2.152 178.130 176.000 -0.037 0.000 0.896 83 Q CA -0.127 55.673 55.803 -0.004 0.000 0.942 83 Q CB 0.263 29.010 28.738 0.015 0.000 1.083 83 Q HN 0.372 nan 8.270 nan 0.000 0.510 84 L N 0.614 121.804 121.223 -0.055 0.000 2.187 84 L HA -0.206 4.136 4.340 0.004 0.000 0.213 84 L C 1.422 178.260 176.870 -0.054 0.000 1.100 84 L CA 1.053 55.847 54.840 -0.076 0.000 0.765 84 L CB -0.240 41.763 42.059 -0.094 0.000 0.904 84 L HN 0.125 nan 8.230 nan 0.000 0.437 85 D N -0.353 120.027 120.400 -0.034 0.000 2.178 85 D HA -0.102 4.540 4.640 0.004 0.000 0.202 85 D C 0.909 177.196 176.300 -0.022 0.000 0.974 85 D CA 0.977 54.963 54.000 -0.023 0.000 0.841 85 D CB -0.071 40.723 40.800 -0.010 0.000 0.953 85 D HN 0.164 nan 8.370 nan 0.000 0.478 86 N N -0.083 118.604 118.700 -0.022 0.000 2.569 86 N HA 0.138 4.880 4.740 0.004 0.000 0.254 86 N C -2.158 173.336 175.510 -0.026 0.000 1.004 86 N CA -1.866 51.173 53.050 -0.017 0.000 0.904 86 N CB 2.214 40.696 38.487 -0.007 0.000 1.165 86 N HN -0.280 nan 8.380 nan 0.000 0.513 87 P HA -0.101 nan 4.420 nan 0.000 0.216 87 P C 0.551 177.839 177.300 -0.019 0.000 1.150 87 P CA 1.105 64.185 63.100 -0.033 0.000 0.843 87 P CB 0.497 32.187 31.700 -0.016 0.000 0.787 88 D N -0.816 119.587 120.400 0.006 0.000 2.144 88 D HA -0.138 4.504 4.640 0.004 0.000 0.199 88 D C 1.426 177.729 176.300 0.005 0.000 0.984 88 D CA 1.130 55.145 54.000 0.025 0.000 0.834 88 D CB -0.542 40.275 40.800 0.029 0.000 0.955 88 D HN 0.190 nan 8.370 nan 0.000 0.465 89 D N 0.216 120.613 120.400 -0.005 0.000 2.162 89 D HA -0.076 4.566 4.640 0.004 0.000 0.203 89 D C 2.184 178.470 176.300 -0.024 0.000 0.967 89 D CA 0.110 54.108 54.000 -0.004 0.000 0.840 89 D CB -0.243 40.559 40.800 0.004 0.000 0.972 89 D HN 0.118 nan 8.370 nan 0.000 0.482 90 L N 0.754 121.944 121.223 -0.055 0.000 2.017 90 L HA -0.147 4.195 4.340 0.004 0.000 0.208 90 L C 2.200 178.967 176.870 -0.171 0.000 1.073 90 L CA 1.381 56.152 54.840 -0.115 0.000 0.745 90 L CB -0.512 41.455 42.059 -0.153 0.000 0.894 90 L HN -0.139 nan 8.230 nan 0.000 0.432 91 V N -0.149 119.671 119.914 -0.158 0.000 2.332 91 V HA -0.368 3.755 4.120 0.004 0.000 0.248 91 V C 2.886 178.890 176.094 -0.151 0.000 1.055 91 V CA 1.805 63.978 62.300 -0.213 0.000 1.038 91 V CB -1.022 30.662 31.823 -0.232 0.000 0.651 91 V HN 0.880 nan 8.190 nan 0.000 0.450 92 C N 0.531 119.790 119.300 -0.067 0.000 2.435 92 C HA -0.027 4.436 4.460 0.004 0.000 0.279 92 C C 2.600 177.586 174.990 -0.007 0.000 1.321 92 C CA 0.710 59.712 59.018 -0.027 0.000 1.752 92 C CB -1.524 26.219 27.740 0.006 0.000 1.959 92 C HN 0.500 nan 8.230 nan 0.000 0.500 93 V N -0.049 119.871 119.914 0.010 0.000 2.591 93 V HA 0.029 4.151 4.120 0.004 0.000 0.249 93 V C 2.376 178.548 176.094 0.131 0.000 1.053 93 V CA 1.750 64.111 62.300 0.101 0.000 1.068 93 V CB -1.241 30.694 31.823 0.186 0.000 0.689 93 V HN 0.407 nan 8.190 nan 0.000 0.462 94 V N 0.949 120.819 119.914 -0.073 0.000 2.307 94 V HA -0.192 3.930 4.120 0.004 0.000 0.245 94 V C 2.798 178.831 176.094 -0.100 0.000 1.045 94 V CA 2.473 64.650 62.300 -0.206 0.000 1.024 94 V CB -0.685 30.865 31.823 -0.455 0.000 0.651 94 V HN 0.592 nan 8.190 nan 0.000 0.449 95 E N 0.007 120.143 120.200 -0.108 0.000 2.153 95 E HA -0.277 4.076 4.350 0.004 0.000 0.194 95 E C 2.179 178.772 176.600 -0.012 0.000 0.988 95 E CA 1.293 57.645 56.400 -0.080 0.000 0.811 95 E CB -0.110 29.541 29.700 -0.083 0.000 0.746 95 E HN 0.436 nan 8.360 nan 0.000 0.466 96 K N 1.575 121.989 120.400 0.024 0.000 2.026 96 K HA -0.139 4.183 4.320 0.004 0.000 0.208 96 K C 2.013 178.668 176.600 0.092 0.000 1.048 96 K CA 0.895 57.215 56.287 0.055 0.000 0.929 96 K CB -0.450 32.090 32.500 0.067 0.000 0.713 96 K HN 0.083 nan 8.250 nan 0.000 0.439 97 L N 0.467 121.773 121.223 0.138 0.000 2.083 97 L HA -0.026 4.316 4.340 0.004 0.000 0.209 97 L C 2.092 179.098 176.870 0.227 0.000 1.083 97 L CA 2.213 57.181 54.840 0.213 0.000 0.752 97 L CB -1.328 40.915 42.059 0.306 0.000 0.899 97 L HN 0.355 nan 8.230 nan 0.000 0.433 98 A N -0.513 122.353 122.820 0.076 0.000 1.972 98 A HA -0.144 4.178 4.320 0.004 0.000 0.219 98 A C 2.324 179.956 177.584 0.080 0.000 1.169 98 A CA 1.659 53.706 52.037 0.017 0.000 0.635 98 A CB -0.789 18.152 19.000 -0.098 0.000 0.810 98 A HN 0.326 nan 8.150 nan 0.000 0.446 99 V N 1.135 121.087 119.914 0.063 0.000 2.220 99 V HA -0.363 3.760 4.120 0.004 0.000 0.250 99 V C 2.298 178.416 176.094 0.040 0.000 1.056 99 V CA 2.445 64.770 62.300 0.042 0.000 1.016 99 V CB -1.000 30.843 31.823 0.034 0.000 0.639 99 V HN 0.593 nan 8.190 nan 0.000 0.446 100 N N -0.857 117.866 118.700 0.039 0.000 2.309 100 N HA -0.130 4.612 4.740 0.004 0.000 0.182 100 N C 1.681 177.129 175.510 -0.104 0.000 1.018 100 N CA 1.311 54.336 53.050 -0.042 0.000 0.876 100 N CB -0.450 37.987 38.487 -0.083 0.000 0.972 100 N HN 0.676 nan 8.380 nan 0.000 0.434 101 H N 0.056 119.132 119.070 0.011 0.000 2.428 101 H HA 0.176 4.734 4.556 0.003 0.000 0.296 101 H C 1.966 177.276 175.328 -0.031 0.000 1.062 101 H CA 0.721 56.769 56.048 -0.000 0.000 1.350 101 H CB 0.041 29.821 29.762 0.030 0.000 1.403 101 H HN 0.158 nan 8.280 nan 0.000 0.533 102 I N -0.192 120.421 120.570 0.073 0.000 2.252 102 I HA -0.241 3.932 4.170 0.004 0.000 0.245 102 I C 2.018 178.143 176.117 0.012 0.000 1.102 102 I CA 1.292 62.608 61.300 0.027 0.000 1.385 102 I CB -0.241 37.766 38.000 0.011 0.000 1.064 102 I HN 0.253 nan 8.210 nan 0.000 0.414 103 T N 0.581 115.136 114.554 0.002 0.000 2.759 103 T HA -0.172 4.180 4.350 0.004 0.000 0.269 103 T C 1.797 176.491 174.700 -0.010 0.000 1.042 103 T CA 1.285 63.381 62.100 -0.007 0.000 1.140 103 T CB -0.252 68.606 68.868 -0.016 0.000 0.864 103 T HN 0.325 nan 8.240 nan 0.000 0.455 104 R N 0.811 121.292 120.500 -0.031 0.000 2.313 104 R HA 0.170 4.513 4.340 0.004 0.000 0.199 104 R C 0.333 176.634 176.300 0.002 0.000 0.958 104 R CA 0.114 56.194 56.100 -0.033 0.000 1.047 104 R CB -0.025 30.207 30.300 -0.112 0.000 0.955 104 R HN 0.322 nan 8.270 nan 0.000 0.481 105 K N 0.850 121.256 120.400 0.011 0.000 3.125 105 K HA -0.144 4.178 4.320 0.004 0.000 0.268 105 K C -0.671 175.934 176.600 0.009 0.000 1.078 105 K CA 0.415 56.723 56.287 0.034 0.000 0.775 105 K CB -0.860 31.685 32.500 0.076 0.000 1.253 105 K HN 0.148 nan 8.250 nan 0.000 0.486 106 I N 1.839 122.386 120.570 -0.038 0.000 2.312 106 I HA 0.043 4.215 4.170 0.004 0.000 0.291 106 I C 1.412 177.541 176.117 0.020 0.000 1.031 106 I CA 0.020 61.274 61.300 -0.077 0.000 1.293 106 I CB 0.835 38.829 38.000 -0.010 0.000 1.403 106 I HN 0.215 nan 8.210 nan 0.000 0.484 107 S N 5.108 120.829 115.700 0.036 0.000 2.645 107 S HA 0.472 4.944 4.470 0.004 0.000 0.266 107 S C 1.323 175.962 174.600 0.066 0.000 1.258 107 S CA -0.052 58.175 58.200 0.046 0.000 0.990 107 S CB 1.531 64.765 63.200 0.058 0.000 0.967 107 S HN 0.672 nan 8.310 nan 0.000 0.556 108 A N 1.349 124.191 122.820 0.036 0.000 1.908 108 A HA 0.122 4.444 4.320 0.004 0.000 0.218 108 A C 2.390 180.036 177.584 0.103 0.000 1.181 108 A CA 1.878 53.941 52.037 0.042 0.000 0.627 108 A CB -1.716 17.286 19.000 0.002 0.000 0.818 108 A HN 1.357 nan 8.150 nan 0.000 0.445 109 A N -0.582 122.288 122.820 0.083 0.000 1.933 109 A HA -0.127 4.196 4.320 0.004 0.000 0.218 109 A C 1.965 179.614 177.584 0.109 0.000 1.175 109 A CA 2.029 54.118 52.037 0.087 0.000 0.628 109 A CB -0.432 18.610 19.000 0.071 0.000 0.814 109 A HN 0.549 nan 8.150 nan 0.000 0.444 110 E N -1.033 119.239 120.200 0.120 0.000 2.047 110 E HA -0.131 4.221 4.350 0.004 0.000 0.191 110 E C 1.623 178.300 176.600 0.128 0.000 0.987 110 E CA 1.194 57.667 56.400 0.122 0.000 0.799 110 E CB -0.374 29.381 29.700 0.092 0.000 0.752 110 E HN 0.555 nan 8.360 nan 0.000 0.449 111 F N 0.189 120.139 119.950 0.000 0.000 2.171 111 F HA -0.029 4.500 4.527 0.004 0.000 0.300 111 F C 2.023 177.831 175.800 0.013 0.000 1.090 111 F CA 1.725 59.721 58.000 -0.008 0.000 1.293 111 F CB -0.462 38.509 39.000 -0.049 0.000 1.013 111 F HN 0.145 nan 8.300 nan 0.000 0.486 112 G N -0.236 108.684 108.800 0.200 0.000 2.535 112 G HA2 -0.244 3.719 3.960 0.004 0.000 0.218 112 G HA3 -0.244 3.719 3.960 0.004 0.000 0.218 112 G C 1.591 176.515 174.900 0.040 0.000 1.122 112 G CA 0.427 45.599 45.100 0.121 0.000 0.769 112 G HN 0.330 nan 8.290 nan 0.000 0.549 113 K N -0.515 119.895 120.400 0.017 0.000 2.442 113 K HA 0.065 4.387 4.320 0.004 0.000 0.198 113 K C 1.872 178.443 176.600 -0.048 0.000 1.042 113 K CA 0.083 56.372 56.287 0.004 0.000 0.958 113 K CB 0.007 32.528 32.500 0.035 0.000 0.766 113 K HN 0.321 nan 8.250 nan 0.000 0.474 114 I N 1.699 122.201 120.570 -0.113 0.000 2.928 114 I HA -0.159 4.013 4.170 0.004 0.000 0.266 114 I C 1.064 177.131 176.117 -0.083 0.000 1.234 114 I CA 1.060 62.269 61.300 -0.152 0.000 1.483 114 I CB -0.230 37.600 38.000 -0.282 0.000 1.097 114 I HN 0.140 nan 8.210 nan 0.000 0.455 115 N N 0.033 118.717 118.700 -0.027 0.000 2.166 115 N HA -0.150 4.592 4.740 0.004 0.000 0.186 115 N C 1.955 177.464 175.510 -0.002 0.000 1.019 115 N CA 1.131 54.190 53.050 0.014 0.000 0.856 115 N CB -0.417 38.099 38.487 0.047 0.000 0.993 115 N HN 0.492 nan 8.380 nan 0.000 0.426 116 G N 1.694 110.487 108.800 -0.012 0.000 2.480 116 G HA2 -0.168 3.794 3.960 0.004 0.000 0.216 116 G HA3 -0.168 3.794 3.960 0.004 0.000 0.216 116 G C -0.798 174.079 174.900 -0.038 0.000 1.200 116 G CA 0.668 45.759 45.100 -0.014 0.000 0.782 116 G HN 0.274 nan 8.290 nan 0.000 0.554 117 P HA -0.045 nan 4.420 nan 0.000 0.215 117 P C 1.950 179.183 177.300 -0.112 0.000 1.153 117 P CA 0.770 63.811 63.100 -0.098 0.000 0.853 117 P CB -0.052 31.565 31.700 -0.138 0.000 0.788 118 I N -0.476 120.022 120.570 -0.119 0.000 2.179 118 I HA -0.270 3.902 4.170 0.004 0.000 0.242 118 I C 2.477 178.518 176.117 -0.126 0.000 1.088 118 I CA 1.519 62.715 61.300 -0.173 0.000 1.357 118 I CB -0.501 37.399 38.000 -0.167 0.000 1.051 118 I HN -0.043 nan 8.210 nan 0.000 0.409 119 K N 1.552 121.924 120.400 -0.046 0.000 2.063 119 K HA -0.220 4.102 4.320 0.004 0.000 0.208 119 K C 2.104 178.700 176.600 -0.006 0.000 1.048 119 K CA 1.607 57.895 56.287 0.003 0.000 0.928 119 K CB 0.034 32.551 32.500 0.028 0.000 0.713 119 K HN 0.222 nan 8.250 nan 0.000 0.442 120 K N 0.044 120.427 120.400 -0.028 0.000 2.097 120 K HA -0.068 4.255 4.320 0.004 0.000 0.205 120 K C 2.003 178.578 176.600 -0.041 0.000 1.050 120 K CA 1.183 57.454 56.287 -0.027 0.000 0.938 120 K CB 0.078 32.558 32.500 -0.034 0.000 0.718 120 K HN -0.002 nan 8.250 nan 0.000 0.442 121 V N 1.890 121.758 119.914 -0.076 0.000 2.358 121 V HA -0.208 3.915 4.120 0.004 0.000 0.246 121 V C 2.195 178.250 176.094 -0.065 0.000 1.047 121 V CA 1.435 63.680 62.300 -0.092 0.000 1.035 121 V CB -0.378 31.357 31.823 -0.148 0.000 0.658 121 V HN 0.260 nan 8.190 nan 0.000 0.452 122 L N 0.153 121.336 121.223 -0.066 0.000 2.017 122 L HA -0.168 4.174 4.340 0.004 0.000 0.208 122 L C 2.750 179.692 176.870 0.120 0.000 1.073 122 L CA 1.664 56.519 54.840 0.024 0.000 0.745 122 L CB -0.785 41.289 42.059 0.025 0.000 0.894 122 L HN 0.362 nan 8.230 nan 0.000 0.432 123 A N 0.092 122.953 122.820 0.067 0.000 1.940 123 A HA -0.231 4.091 4.320 0.004 0.000 0.219 123 A C 2.474 180.068 177.584 0.017 0.000 1.176 123 A CA 1.968 54.037 52.037 0.053 0.000 0.631 123 A CB -0.741 18.280 19.000 0.035 0.000 0.814 123 A HN 0.546 nan 8.150 nan 0.000 0.446 124 S N -1.095 114.607 115.700 0.003 0.000 2.469 124 S HA -0.061 4.411 4.470 0.004 0.000 0.238 124 S C 1.178 175.766 174.600 -0.020 0.000 0.998 124 S CA 1.521 59.712 58.200 -0.016 0.000 0.957 124 S CB -0.126 63.058 63.200 -0.027 0.000 0.764 124 S HN 0.361 nan 8.310 nan 0.000 0.514 125 K N 1.458 121.865 120.400 0.011 0.000 2.514 125 K HA 0.360 4.682 4.320 0.004 0.000 0.207 125 K C 0.246 176.749 176.600 -0.163 0.000 1.035 125 K CA -0.149 56.137 56.287 -0.002 0.000 1.113 125 K CB -0.267 32.315 32.500 0.137 0.000 0.846 125 K HN 0.245 nan 8.250 nan 0.000 0.491 126 N N 0.439 119.048 118.700 -0.151 0.000 2.776 126 N HA -0.209 4.534 4.740 0.004 0.000 0.249 126 N C -1.446 173.827 175.510 -0.395 0.000 1.111 126 N CA 0.505 53.406 53.050 -0.249 0.000 0.711 126 N CB -1.187 37.119 38.487 -0.301 0.000 1.065 126 N HN 0.106 nan 8.380 nan 0.000 0.556 127 F N 0.505 120.407 119.950 -0.080 0.000 2.361 127 F HA 0.554 5.084 4.527 0.005 0.000 0.364 127 F C 1.539 177.404 175.800 0.109 0.000 1.117 127 F CA 0.058 57.999 58.000 -0.098 0.000 1.071 127 F CB 1.316 40.156 39.000 -0.266 0.000 1.188 127 F HN -0.002 nan 8.300 nan 0.000 0.464 128 G N 1.898 110.930 108.800 0.386 0.000 2.494 128 G HA2 0.055 4.018 3.960 0.004 0.000 0.270 128 G HA3 0.055 4.018 3.960 0.004 0.000 0.270 128 G C 0.471 175.545 174.900 0.290 0.000 1.423 128 G CA -0.329 44.938 45.100 0.278 0.000 1.055 128 G HN 0.514 nan 8.290 nan 0.000 0.536 129 D N -0.739 119.765 120.400 0.173 0.000 2.158 129 D HA -0.133 4.510 4.640 0.004 0.000 0.197 129 D C 2.152 178.517 176.300 0.108 0.000 0.995 129 D CA 1.179 55.255 54.000 0.127 0.000 0.846 129 D CB 0.011 40.857 40.800 0.078 0.000 0.941 129 D HN 0.490 nan 8.370 nan 0.000 0.456 130 K N -0.419 120.019 120.400 0.064 0.000 2.044 130 K HA -0.223 4.100 4.320 0.004 0.000 0.210 130 K C 1.863 178.385 176.600 -0.130 0.000 1.049 130 K CA 1.297 57.529 56.287 -0.092 0.000 0.927 130 K CB -0.205 32.153 32.500 -0.236 0.000 0.713 130 K HN 0.232 nan 8.250 nan 0.000 0.443 131 Y N 0.059 120.466 120.300 0.178 0.000 2.243 131 Y HA -0.008 4.544 4.550 0.003 0.000 0.293 131 Y C 2.425 178.497 175.900 0.286 0.000 1.124 131 Y CA 0.960 59.200 58.100 0.234 0.000 1.159 131 Y CB -0.452 38.176 38.460 0.280 0.000 1.008 131 Y HN 0.181 nan 8.280 nan 0.000 0.527 132 A N 0.532 123.561 122.820 0.348 0.000 1.940 132 A HA -0.255 4.068 4.320 0.004 0.000 0.219 132 A C 1.892 179.608 177.584 0.221 0.000 1.176 132 A CA 2.157 54.351 52.037 0.262 0.000 0.631 132 A CB -0.994 18.107 19.000 0.167 0.000 0.814 132 A HN 0.632 nan 8.150 nan 0.000 0.446 133 N N -0.147 118.640 118.700 0.146 0.000 2.216 133 N HA -0.008 4.734 4.740 0.004 0.000 0.183 133 N C 1.949 177.498 175.510 0.064 0.000 1.017 133 N CA 0.826 53.926 53.050 0.084 0.000 0.861 133 N CB -0.216 38.293 38.487 0.037 0.000 0.986 133 N HN 0.504 nan 8.380 nan 0.000 0.428 134 A N 0.528 123.381 122.820 0.055 0.000 1.898 134 A HA -0.126 4.196 4.320 0.004 0.000 0.216 134 A C 1.597 179.135 177.584 -0.077 0.000 1.181 134 A CA 0.999 53.008 52.037 -0.047 0.000 0.620 134 A CB -0.926 18.016 19.000 -0.096 0.000 0.819 134 A HN 0.414 nan 8.150 nan 0.000 0.442 135 W N -0.286 121.035 121.300 0.034 0.000 2.402 135 W HA 0.055 4.716 4.660 0.003 0.000 0.286 135 W C 2.663 179.198 176.519 0.027 0.000 1.221 135 W CA 1.204 58.569 57.345 0.033 0.000 1.257 135 W CB -0.097 29.390 29.460 0.046 0.000 1.120 135 W HN 0.388 nan 8.180 nan 0.000 0.551 136 A N 0.266 123.213 122.820 0.212 0.000 1.972 136 A HA -0.187 4.135 4.320 0.004 0.000 0.219 136 A C 1.910 179.536 177.584 0.071 0.000 1.169 136 A CA 1.514 53.632 52.037 0.135 0.000 0.635 136 A CB -0.490 18.570 19.000 0.100 0.000 0.810 136 A HN 0.280 nan 8.150 nan 0.000 0.446 137 K N -1.001 119.410 120.400 0.019 0.000 2.155 137 K HA -0.043 4.279 4.320 0.004 0.000 0.203 137 K C 1.856 178.417 176.600 -0.064 0.000 1.052 137 K CA 1.133 57.401 56.287 -0.032 0.000 0.948 137 K CB -0.264 32.198 32.500 -0.063 0.000 0.728 137 K HN 0.407 nan 8.250 nan 0.000 0.448 138 L N 0.914 122.087 121.223 -0.082 0.000 2.056 138 L HA -0.113 4.229 4.340 0.004 0.000 0.207 138 L C 1.958 178.810 176.870 -0.030 0.000 1.078 138 L CA 1.394 56.161 54.840 -0.122 0.000 0.749 138 L CB -0.258 41.682 42.059 -0.198 0.000 0.901 138 L HN -0.146 nan 8.230 nan 0.000 0.433 139 V N 0.210 120.183 119.914 0.099 0.000 2.490 139 V HA -0.266 3.856 4.120 0.004 0.000 0.250 139 V C 2.776 178.926 176.094 0.094 0.000 1.061 139 V CA 1.467 63.882 62.300 0.192 0.000 1.064 139 V CB -1.294 30.675 31.823 0.243 0.000 0.670 139 V HN 0.600 nan 8.190 nan 0.000 0.461 140 A N -0.259 122.578 122.820 0.028 0.000 2.019 140 A HA -0.128 4.194 4.320 0.004 0.000 0.219 140 A C 2.343 179.873 177.584 -0.089 0.000 1.164 140 A CA 1.772 53.799 52.037 -0.017 0.000 0.644 140 A CB -0.496 18.492 19.000 -0.020 0.000 0.805 140 A HN 0.374 nan 8.150 nan 0.000 0.449 141 V N -0.458 119.376 119.914 -0.134 0.000 2.427 141 V HA -0.207 3.916 4.120 0.004 0.000 0.248 141 V C 2.512 178.449 176.094 -0.262 0.000 1.051 141 V CA 1.949 64.121 62.300 -0.212 0.000 1.048 141 V CB -0.698 30.958 31.823 -0.279 0.000 0.666 141 V HN 0.389 nan 8.190 nan 0.000 0.456 142 V N -0.542 119.209 119.914 -0.272 0.000 2.379 142 V HA -0.259 3.864 4.120 0.004 0.000 0.245 142 V C 2.415 178.260 176.094 -0.416 0.000 1.044 142 V CA 1.701 63.764 62.300 -0.394 0.000 1.036 142 V CB -0.750 30.779 31.823 -0.490 0.000 0.664 142 V HN 0.538 nan 8.190 nan 0.000 0.453 143 Q N 0.139 119.771 119.800 -0.280 0.000 2.181 143 Q HA -0.187 4.155 4.340 0.004 0.000 0.205 143 Q C 2.325 178.230 176.000 -0.159 0.000 0.980 143 Q CA 1.725 57.414 55.803 -0.191 0.000 0.862 143 Q CB -0.397 28.315 28.738 -0.043 0.000 0.905 143 Q HN 0.682 nan 8.270 nan 0.000 0.429 144 A N 0.439 123.165 122.820 -0.157 0.000 2.121 144 A HA 0.041 4.363 4.320 0.004 0.000 0.218 144 A C 1.981 179.475 177.584 -0.150 0.000 1.154 144 A CA 1.288 53.245 52.037 -0.133 0.000 0.679 144 A CB -0.209 18.709 19.000 -0.137 0.000 0.795 144 A HN 0.351 nan 8.150 nan 0.000 0.458 145 A N -1.086 121.616 122.820 -0.196 0.000 2.308 145 A HA 0.548 4.870 4.320 0.004 0.000 0.217 145 A C 0.854 178.347 177.584 -0.152 0.000 1.216 145 A CA -0.218 51.711 52.037 -0.181 0.000 0.864 145 A CB -0.110 18.760 19.000 -0.216 0.000 0.902 145 A HN 0.399 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.125 121.223 -0.164 0.000 2.949 146 L HA 0.000 4.342 4.340 0.004 0.000 0.249 146 L CA 0.000 54.765 54.840 -0.126 0.000 0.813 146 L CB 0.000 41.961 42.059 -0.163 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502