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 3ffm_1_A DATA FIRST_RESID 15 DATA SEQUENCE STARMQGAGK ALHELLLSAQ RQGCLTAGVY ESAKVLNVDP DNVTFCVLAA DATA SEQUENCE GEEDEGDIAL QIHFTLIQAF CCENDIDIVR VGDVQRLAAI VGAGEEAGAP DATA SEQUENCE GDLHCILISN PNEDAWKDPA LEKLSLFCEE SRSVNDWVPS ITLPE 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.613 174.600 0.021 0.000 1.055 15 S CA 0.000 58.211 58.200 0.019 0.000 1.107 15 S CB 0.000 63.212 63.200 0.020 0.000 0.593 16 T N -0.243 114.329 114.554 0.031 0.000 2.855 16 T HA 0.560 4.909 4.350 -0.000 0.000 0.314 16 T C 1.734 176.455 174.700 0.036 0.000 1.077 16 T CA -0.106 62.015 62.100 0.034 0.000 1.095 16 T CB 0.428 69.323 68.868 0.045 0.000 0.987 16 T HN 1.658 nan 8.240 nan 0.000 0.546 17 A N 1.723 124.561 122.820 0.030 0.000 1.902 17 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 17 A C 2.487 180.096 177.584 0.041 0.000 1.181 17 A CA 1.847 53.900 52.037 0.026 0.000 0.623 17 A CB -0.883 18.129 19.000 0.019 0.000 0.818 17 A HN 1.001 nan 8.150 nan 0.000 0.443 18 R N -1.408 119.134 120.500 0.070 0.000 2.083 18 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 18 R C 2.094 178.487 176.300 0.155 0.000 1.137 18 R CA 2.162 58.340 56.100 0.131 0.000 0.951 18 R CB -0.349 30.047 30.300 0.160 0.000 0.851 18 R HN 0.422 nan 8.270 nan 0.000 0.434 19 M N 1.046 120.733 119.600 0.146 0.000 2.132 19 M HA -0.141 4.338 4.480 -0.000 0.000 0.263 19 M C 2.033 178.328 176.300 -0.008 0.000 1.065 19 M CA 1.812 57.177 55.300 0.108 0.000 1.122 19 M CB -0.020 32.646 32.600 0.109 0.000 1.365 19 M HN 0.211 nan 8.290 nan 0.000 0.411 20 Q N -1.148 118.654 119.800 0.004 0.000 2.124 20 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 20 Q C 2.011 177.987 176.000 -0.040 0.000 0.977 20 Q CA 1.377 57.170 55.803 -0.016 0.000 0.850 20 Q CB -0.626 28.111 28.738 -0.003 0.000 0.901 20 Q HN 0.716 nan 8.270 nan 0.000 0.429 21 G N 0.643 109.422 108.800 -0.034 0.000 2.443 21 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.219 21 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.219 21 G C 1.436 176.264 174.900 -0.121 0.000 1.131 21 G CA 0.781 45.849 45.100 -0.053 0.000 0.775 21 G HN 0.396 nan 8.290 nan 0.000 0.547 22 A N 0.944 123.637 122.820 -0.212 0.000 1.872 22 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 22 A C 2.705 180.116 177.584 -0.288 0.000 1.187 22 A CA 1.857 53.631 52.037 -0.438 0.000 0.614 22 A CB -1.068 17.321 19.000 -1.018 0.000 0.826 22 A HN 0.449 nan 8.150 nan 0.000 0.442 23 G N -0.017 108.669 108.800 -0.189 0.000 2.476 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 23 G C 1.634 176.508 174.900 -0.044 0.000 1.164 23 G CA 1.546 46.584 45.100 -0.102 0.000 0.768 23 G HN 0.464 nan 8.290 nan 0.000 0.560 24 K N 0.862 121.239 120.400 -0.038 0.000 2.026 24 K HA 0.132 4.452 4.320 -0.000 0.000 0.208 24 K C 2.846 179.416 176.600 -0.049 0.000 1.048 24 K CA 1.287 57.568 56.287 -0.010 0.000 0.929 24 K CB -0.687 31.793 32.500 -0.033 0.000 0.713 24 K HN 0.259 nan 8.250 nan 0.000 0.439 25 A N 0.490 123.246 122.820 -0.107 0.000 1.902 25 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 25 A C 2.111 179.593 177.584 -0.170 0.000 1.181 25 A CA 1.468 53.415 52.037 -0.151 0.000 0.623 25 A CB -0.614 18.276 19.000 -0.182 0.000 0.818 25 A HN 0.256 nan 8.150 nan 0.000 0.443 26 L N -0.855 120.273 121.223 -0.158 0.000 2.093 26 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 26 L C 2.281 179.145 176.870 -0.010 0.000 1.085 26 L CA 2.595 57.350 54.840 -0.141 0.000 0.755 26 L CB -0.853 41.151 42.059 -0.093 0.000 0.904 26 L HN 0.652 nan 8.230 nan 0.000 0.435 27 H N -0.613 118.401 119.070 -0.093 0.000 2.293 27 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 27 H C 1.979 177.275 175.328 -0.052 0.000 1.082 27 H CA 1.796 57.810 56.048 -0.055 0.000 1.308 27 H CB 0.241 29.973 29.762 -0.049 0.000 1.375 27 H HN 0.485 nan 8.280 nan 0.000 0.495 28 E N 0.288 120.461 120.200 -0.046 0.000 2.085 28 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 28 E C 2.299 178.861 176.600 -0.064 0.000 0.994 28 E CA 1.014 57.337 56.400 -0.129 0.000 0.801 28 E CB -0.069 29.546 29.700 -0.143 0.000 0.743 28 E HN 0.340 nan 8.360 nan 0.000 0.453 29 L N 1.024 122.197 121.223 -0.083 0.000 2.083 29 L HA -0.169 4.170 4.340 -0.000 0.000 0.209 29 L C 2.000 178.895 176.870 0.040 0.000 1.083 29 L CA 1.503 56.297 54.840 -0.077 0.000 0.752 29 L CB -0.228 41.695 42.059 -0.226 0.000 0.899 29 L HN 0.119 nan 8.230 nan 0.000 0.433 30 L N -1.468 119.787 121.223 0.053 0.000 2.017 30 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 30 L C 2.499 179.429 176.870 0.100 0.000 1.073 30 L CA 1.372 56.270 54.840 0.097 0.000 0.745 30 L CB -0.607 41.519 42.059 0.112 0.000 0.894 30 L HN 0.291 nan 8.230 nan 0.000 0.432 31 L N -0.424 120.853 121.223 0.089 0.000 1.994 31 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 31 L C 2.958 179.868 176.870 0.066 0.000 1.071 31 L CA 1.726 56.605 54.840 0.064 0.000 0.745 31 L CB -0.820 41.248 42.059 0.015 0.000 0.892 31 L HN 0.416 nan 8.230 nan 0.000 0.431 32 S N 0.274 116.022 115.700 0.080 0.000 2.370 32 S HA -0.229 4.240 4.470 -0.000 0.000 0.226 32 S C 2.150 176.847 174.600 0.162 0.000 1.033 32 S CA 1.066 59.345 58.200 0.131 0.000 1.011 32 S CB -0.545 62.767 63.200 0.186 0.000 0.852 32 S HN 0.370 nan 8.310 nan 0.000 0.457 33 A N 1.272 124.207 122.820 0.191 0.000 1.877 33 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 33 A C 2.360 179.973 177.584 0.048 0.000 1.186 33 A CA 1.605 53.720 52.037 0.129 0.000 0.620 33 A CB -1.014 18.091 19.000 0.174 0.000 0.822 33 A HN 0.657 nan 8.150 nan 0.000 0.443 34 Q N -0.846 118.990 119.800 0.059 0.000 2.167 34 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 34 Q C 2.275 178.288 176.000 0.022 0.000 0.970 34 Q CA 1.050 56.875 55.803 0.037 0.000 0.855 34 Q CB -0.045 28.720 28.738 0.044 0.000 0.911 34 Q HN 0.623 nan 8.270 nan 0.000 0.438 35 R N -0.284 120.234 120.500 0.030 0.000 2.148 35 R HA -0.083 4.256 4.340 -0.000 0.000 0.223 35 R C 1.566 177.867 176.300 0.003 0.000 1.088 35 R CA 1.078 57.190 56.100 0.019 0.000 0.985 35 R CB 0.127 30.444 30.300 0.028 0.000 0.880 35 R HN 0.364 nan 8.270 nan 0.000 0.451 36 Q N -0.648 119.146 119.800 -0.009 0.000 2.320 36 Q HA 0.129 4.469 4.340 -0.000 0.000 0.201 36 Q C 0.469 176.424 176.000 -0.075 0.000 0.910 36 Q CA 0.286 56.057 55.803 -0.054 0.000 0.946 36 Q CB 1.119 29.795 28.738 -0.102 0.000 1.062 36 Q HN 0.436 nan 8.270 nan 0.000 0.503 37 G N 1.679 110.452 108.800 -0.046 0.000 2.305 37 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.287 37 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.287 37 G C 0.439 175.300 174.900 -0.065 0.000 1.036 37 G CA 0.503 45.577 45.100 -0.043 0.000 0.887 37 G HN 0.577 nan 8.290 nan 0.000 0.505 38 C N -1.525 117.726 119.300 -0.083 0.000 2.849 38 C HA 0.743 5.203 4.460 -0.000 0.000 0.271 38 C C 0.392 175.359 174.990 -0.038 0.000 1.519 38 C CA -1.448 57.508 59.018 -0.103 0.000 1.783 38 C CB -0.274 27.327 27.740 -0.231 0.000 2.869 38 C HN 0.565 nan 8.230 nan 0.000 0.527 39 L N 2.866 124.087 121.223 -0.003 0.000 2.298 39 L HA 0.532 4.871 4.340 -0.000 0.000 0.284 39 L C -0.663 176.224 176.870 0.029 0.000 1.013 39 L CA 0.762 55.624 54.840 0.037 0.000 0.824 39 L CB 1.415 43.505 42.059 0.052 0.000 1.221 39 L HN 0.320 nan 8.230 nan 0.000 0.418 40 T N 4.768 119.342 114.554 0.034 0.000 2.767 40 T HA 0.661 5.011 4.350 -0.000 0.000 0.288 40 T C 0.122 174.844 174.700 0.036 0.000 0.963 40 T CA -0.356 61.757 62.100 0.021 0.000 1.019 40 T CB 1.302 70.171 68.868 0.001 0.000 0.923 40 T HN 0.749 nan 8.240 nan 0.000 0.468 41 A N 2.698 125.539 122.820 0.035 0.000 2.304 41 A HA 0.910 5.230 4.320 -0.000 0.000 0.323 41 A C 0.621 178.234 177.584 0.048 0.000 1.195 41 A CA -0.096 51.967 52.037 0.044 0.000 0.826 41 A CB 0.270 19.293 19.000 0.038 0.000 1.184 41 A HN 1.476 nan 8.150 nan 0.000 0.496 42 G N 0.427 109.262 108.800 0.060 0.000 2.675 42 G HA2 0.120 4.080 3.960 -0.000 0.000 0.686 42 G HA3 0.120 4.080 3.960 -0.000 0.000 0.686 42 G C 0.330 175.269 174.900 0.066 0.000 1.215 42 G CA -0.385 44.758 45.100 0.071 0.000 0.777 42 G HN 1.361 nan 8.290 nan 0.000 0.638 43 V N 1.505 121.465 119.914 0.078 0.000 2.261 43 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 43 V C 2.307 178.373 176.094 -0.046 0.000 1.047 43 V CA 2.986 65.288 62.300 0.003 0.000 1.015 43 V CB -1.207 30.587 31.823 -0.048 0.000 0.642 43 V HN 0.892 nan 8.190 nan 0.000 0.446 44 Y N 1.359 121.602 120.300 -0.095 0.000 2.053 44 Y HA -0.281 4.269 4.550 0.000 0.000 0.277 44 Y C 2.685 178.541 175.900 -0.074 0.000 1.159 44 Y CA 2.278 60.323 58.100 -0.093 0.000 1.125 44 Y CB -0.354 38.069 38.460 -0.060 0.000 0.969 44 Y HN 0.223 nan 8.280 nan 0.000 0.492 45 E N -0.076 120.052 120.200 -0.119 0.000 2.085 45 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 45 E C 2.420 178.901 176.600 -0.199 0.000 0.994 45 E CA 1.444 57.728 56.400 -0.193 0.000 0.801 45 E CB -0.485 29.209 29.700 -0.011 0.000 0.743 45 E HN 0.496 nan 8.360 nan 0.000 0.453 46 S N 0.820 116.442 115.700 -0.130 0.000 2.368 46 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 46 S C 2.067 176.545 174.600 -0.203 0.000 1.030 46 S CA 1.047 59.173 58.200 -0.123 0.000 0.999 46 S CB -0.157 63.006 63.200 -0.062 0.000 0.844 46 S HN 0.409 nan 8.310 nan 0.000 0.459 47 A N 1.681 124.353 122.820 -0.245 0.000 1.933 47 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 47 A C 2.020 179.425 177.584 -0.297 0.000 1.175 47 A CA 1.796 53.665 52.037 -0.280 0.000 0.628 47 A CB -0.495 18.345 19.000 -0.268 0.000 0.814 47 A HN 0.484 nan 8.150 nan 0.000 0.444 48 K N -0.186 120.003 120.400 -0.352 0.000 2.002 48 K HA -0.109 4.210 4.320 -0.000 0.000 0.209 48 K C 1.821 178.294 176.600 -0.212 0.000 1.048 48 K CA 1.752 57.855 56.287 -0.306 0.000 0.930 48 K CB -0.342 31.927 32.500 -0.385 0.000 0.714 48 K HN 0.207 nan 8.250 nan 0.000 0.438 49 V N 2.087 121.885 119.914 -0.192 0.000 2.332 49 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 49 V C 2.310 178.310 176.094 -0.157 0.000 1.055 49 V CA 1.701 63.918 62.300 -0.138 0.000 1.038 49 V CB -0.421 31.339 31.823 -0.105 0.000 0.651 49 V HN 0.352 nan 8.190 nan 0.000 0.450 50 L N -0.290 120.780 121.223 -0.256 0.000 2.265 50 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 50 L C 2.155 178.853 176.870 -0.287 0.000 1.117 50 L CA 1.694 56.285 54.840 -0.414 0.000 0.782 50 L CB -0.651 40.912 42.059 -0.826 0.000 0.914 50 L HN 0.456 nan 8.230 nan 0.000 0.441 51 N N -1.208 117.370 118.700 -0.203 0.000 2.402 51 N HA -0.041 4.698 4.740 -0.000 0.000 0.174 51 N C 1.701 177.172 175.510 -0.065 0.000 1.027 51 N CA 0.141 53.122 53.050 -0.115 0.000 0.891 51 N CB 0.551 38.967 38.487 -0.118 0.000 1.016 51 N HN -0.008 nan 8.380 nan 0.000 0.439 52 V N -0.196 119.672 119.914 -0.076 0.000 2.341 52 V HA -0.006 4.114 4.120 -0.000 0.000 0.240 52 V C 0.212 176.291 176.094 -0.024 0.000 1.035 52 V CA 1.243 63.514 62.300 -0.048 0.000 1.033 52 V CB 0.037 31.825 31.823 -0.058 0.000 0.678 52 V HN 0.179 nan 8.190 nan 0.000 0.464 53 D N -0.494 119.890 120.400 -0.026 0.000 2.656 53 D HA 0.228 4.868 4.640 -0.000 0.000 0.303 53 D C -1.615 174.698 176.300 0.022 0.000 1.199 53 D CA -1.623 52.377 54.000 -0.000 0.000 0.797 53 D CB 1.235 42.030 40.800 -0.009 0.000 1.170 53 D HN 0.159 nan 8.370 nan 0.000 0.509 54 P HA -0.075 nan 4.420 nan 0.000 0.216 54 P C 0.779 178.161 177.300 0.137 0.000 1.153 54 P CA 0.679 63.863 63.100 0.140 0.000 0.844 54 P CB 0.546 32.429 31.700 0.307 0.000 0.787 55 D N -0.072 120.388 120.400 0.100 0.000 2.280 55 D HA -0.142 4.498 4.640 -0.000 0.000 0.206 55 D C 1.232 177.575 176.300 0.072 0.000 0.988 55 D CA 0.940 54.986 54.000 0.077 0.000 0.886 55 D CB -0.513 40.319 40.800 0.053 0.000 0.914 55 D HN 0.260 nan 8.370 nan 0.000 0.473 56 N N 0.066 118.804 118.700 0.064 0.000 2.230 56 N HA 0.028 4.767 4.740 -0.000 0.000 0.202 56 N C -0.273 175.283 175.510 0.076 0.000 1.119 56 N CA 0.002 53.085 53.050 0.056 0.000 0.851 56 N CB 1.449 39.949 38.487 0.021 0.000 0.990 56 N HN -0.003 nan 8.380 nan 0.000 0.497 57 V N 1.465 121.439 119.914 0.101 0.000 2.530 57 V HA 0.121 4.241 4.120 -0.000 0.000 0.282 57 V C 1.493 177.686 176.094 0.165 0.000 1.048 57 V CA 0.253 62.628 62.300 0.125 0.000 0.997 57 V CB 1.350 33.252 31.823 0.131 0.000 0.987 57 V HN 0.288 nan 8.190 nan 0.000 0.477 58 T N 0.467 115.151 114.554 0.217 0.000 2.975 58 T HA 0.353 4.703 4.350 -0.000 0.000 0.257 58 T C -0.247 174.671 174.700 0.363 0.000 1.003 58 T CA 0.027 62.290 62.100 0.271 0.000 0.932 58 T CB 0.167 69.234 68.868 0.332 0.000 1.087 58 T HN 0.345 nan 8.240 nan 0.000 0.512 59 F N 0.574 120.609 119.950 0.143 0.000 2.650 59 F HA 0.598 5.125 4.527 -0.001 0.000 0.310 59 F C -1.823 174.045 175.800 0.114 0.000 1.112 59 F CA -1.605 56.471 58.000 0.126 0.000 0.986 59 F CB 1.669 40.745 39.000 0.126 0.000 1.285 59 F HN 0.180 nan 8.300 nan 0.000 0.440 60 C N 5.759 124.782 119.300 -0.462 0.000 2.547 60 C HA 0.934 5.394 4.460 -0.000 0.000 0.313 60 C C -1.635 173.193 174.990 -0.270 0.000 1.191 60 C CA -0.402 58.495 59.018 -0.203 0.000 1.474 60 C CB 0.786 28.464 27.740 -0.104 0.000 2.081 60 C HN 0.646 nan 8.230 nan 0.000 0.476 61 V N 7.111 127.018 119.914 -0.011 0.000 2.487 61 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 61 V C -0.343 175.779 176.094 0.047 0.000 1.028 61 V CA -0.352 61.972 62.300 0.040 0.000 0.860 61 V CB 1.586 33.507 31.823 0.163 0.000 0.991 61 V HN 0.794 nan 8.190 nan 0.000 0.427 62 L N 4.200 125.413 121.223 -0.018 0.000 2.317 62 L HA 0.936 5.276 4.340 -0.000 0.000 0.281 62 L C 0.119 176.946 176.870 -0.071 0.000 1.024 62 L CA -0.456 54.346 54.840 -0.063 0.000 0.810 62 L CB 1.824 43.672 42.059 -0.351 0.000 1.240 62 L HN 0.751 nan 8.230 nan 0.000 0.427 63 A N 2.659 125.522 122.820 0.073 0.000 2.486 63 A HA 0.968 5.288 4.320 -0.000 0.000 0.300 63 A C -1.072 176.692 177.584 0.300 0.000 1.048 63 A CA -0.263 51.846 52.037 0.120 0.000 0.696 63 A CB 1.990 21.074 19.000 0.140 0.000 1.278 63 A HN 0.843 nan 8.150 nan 0.000 0.405 64 A N 0.521 123.465 122.820 0.206 0.000 2.601 64 A HA 0.952 5.272 4.320 -0.000 0.000 0.291 64 A C -0.192 177.486 177.584 0.158 0.000 1.075 64 A CA -0.000 52.199 52.037 0.269 0.000 0.671 64 A CB 1.050 20.218 19.000 0.280 0.000 1.277 64 A HN 2.357 nan 8.150 nan 0.000 0.417 65 G N -1.168 107.724 108.800 0.154 0.000 2.866 65 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 65 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 65 G C -0.011 174.938 174.900 0.083 0.000 1.396 65 G CA -0.099 45.061 45.100 0.100 0.000 0.848 65 G HN 0.677 nan 8.290 nan 0.000 0.515 66 E N -0.617 119.619 120.200 0.060 0.000 2.219 66 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 66 E C 1.729 178.359 176.600 0.051 0.000 0.998 66 E CA 1.352 57.780 56.400 0.048 0.000 0.818 66 E CB 0.212 29.934 29.700 0.036 0.000 0.741 66 E HN 0.476 nan 8.360 nan 0.000 0.477 67 E N 0.658 120.896 120.200 0.063 0.000 2.418 67 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 67 E C 0.827 177.471 176.600 0.073 0.000 1.026 67 E CA 0.714 57.153 56.400 0.063 0.000 0.862 67 E CB 0.166 29.908 29.700 0.069 0.000 0.799 67 E HN 0.197 nan 8.360 nan 0.000 0.518 68 D N 0.258 120.706 120.400 0.081 0.000 2.389 68 D HA -0.041 4.598 4.640 -0.000 0.000 0.206 68 D C -0.226 176.089 176.300 0.025 0.000 1.055 68 D CA 0.070 54.104 54.000 0.056 0.000 0.856 68 D CB -0.019 40.815 40.800 0.056 0.000 0.957 68 D HN 0.461 nan 8.370 nan 0.000 0.509 69 E N 0.422 120.644 120.200 0.035 0.000 2.465 69 E HA 0.233 4.583 4.350 -0.000 0.000 0.260 69 E C 0.867 177.473 176.600 0.010 0.000 0.980 69 E CA 0.483 56.898 56.400 0.025 0.000 0.927 69 E CB 0.464 30.181 29.700 0.028 0.000 0.934 69 E HN 0.080 nan 8.360 nan 0.000 0.459 70 G N 2.825 111.625 108.800 -0.000 0.000 2.176 70 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 70 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 70 G C -0.250 174.633 174.900 -0.029 0.000 0.986 70 G CA 0.067 45.161 45.100 -0.010 0.000 0.643 70 G HN 0.700 nan 8.290 nan 0.000 0.522 71 D N 1.336 121.708 120.400 -0.046 0.000 2.441 71 D HA 0.414 5.054 4.640 -0.000 0.000 0.221 71 D C 1.905 178.131 176.300 -0.124 0.000 1.156 71 D CA -0.740 53.208 54.000 -0.087 0.000 0.896 71 D CB 0.006 40.737 40.800 -0.115 0.000 1.028 71 D HN 0.055 nan 8.370 nan 0.000 0.509 72 I N 2.612 123.116 120.570 -0.110 0.000 2.142 72 I HA -0.230 3.939 4.170 -0.000 0.000 0.240 72 I C 2.348 178.342 176.117 -0.206 0.000 1.078 72 I CA 0.847 62.075 61.300 -0.121 0.000 1.343 72 I CB -1.452 36.496 38.000 -0.086 0.000 1.046 72 I HN 0.382 nan 8.210 nan 0.000 0.405 73 A N 0.946 123.616 122.820 -0.250 0.000 1.917 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 73 A C 2.351 179.467 177.584 -0.780 0.000 1.182 73 A CA 1.833 53.609 52.037 -0.435 0.000 0.633 73 A CB -1.036 17.769 19.000 -0.325 0.000 0.819 73 A HN 0.403 nan 8.150 nan 0.000 0.448 74 L N -0.565 120.317 121.223 -0.570 0.000 2.046 74 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 74 L C 2.402 178.846 176.870 -0.711 0.000 1.077 74 L CA 2.234 56.680 54.840 -0.657 0.000 0.747 74 L CB -0.655 41.053 42.059 -0.584 0.000 0.896 74 L HN 0.377 nan 8.230 nan 0.000 0.432 75 Q N -0.338 119.228 119.800 -0.390 0.000 2.124 75 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 75 Q C 2.389 178.339 176.000 -0.083 0.000 0.977 75 Q CA 1.932 57.660 55.803 -0.125 0.000 0.850 75 Q CB -0.296 28.434 28.738 -0.013 0.000 0.901 75 Q HN 0.617 nan 8.270 nan 0.000 0.429 76 I N -0.156 120.308 120.570 -0.177 0.000 2.286 76 I HA -0.291 3.878 4.170 -0.000 0.000 0.248 76 I C 2.066 178.180 176.117 -0.005 0.000 1.115 76 I CA 1.143 62.388 61.300 -0.092 0.000 1.392 76 I CB -0.354 37.569 38.000 -0.129 0.000 1.065 76 I HN 0.326 nan 8.210 nan 0.000 0.418 77 H N -0.237 118.760 119.070 -0.122 0.000 2.321 77 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 77 H C 2.187 177.526 175.328 0.018 0.000 1.087 77 H CA 1.345 57.329 56.048 -0.107 0.000 1.319 77 H CB -0.056 29.570 29.762 -0.226 0.000 1.379 77 H HN 0.162 nan 8.280 nan 0.000 0.501 78 F N 0.830 120.850 119.950 0.116 0.000 2.126 78 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 78 F C 2.667 178.501 175.800 0.057 0.000 1.096 78 F CA 1.261 59.301 58.000 0.067 0.000 1.255 78 F CB -1.144 37.876 39.000 0.034 0.000 0.997 78 F HN 0.091 nan 8.300 nan 0.000 0.479 79 T N 0.690 115.385 114.554 0.235 0.000 2.746 79 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 79 T C 2.312 177.084 174.700 0.119 0.000 1.039 79 T CA 1.258 63.441 62.100 0.139 0.000 1.142 79 T CB -0.566 68.356 68.868 0.089 0.000 0.866 79 T HN 0.161 nan 8.240 nan 0.000 0.444 80 L N 0.336 121.635 121.223 0.127 0.000 2.056 80 L HA -0.024 4.315 4.340 -0.000 0.000 0.207 80 L C 2.509 179.464 176.870 0.142 0.000 1.078 80 L CA 0.746 55.656 54.840 0.117 0.000 0.749 80 L CB -0.516 41.606 42.059 0.105 0.000 0.901 80 L HN 0.208 nan 8.230 nan 0.000 0.433 81 I N 0.025 120.685 120.570 0.150 0.000 2.226 81 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 81 I C 2.604 178.822 176.117 0.169 0.000 1.100 81 I CA 1.587 62.977 61.300 0.149 0.000 1.374 81 I CB -1.046 37.051 38.000 0.162 0.000 1.057 81 I HN 0.485 nan 8.210 nan 0.000 0.413 82 Q N 1.042 120.928 119.800 0.143 0.000 2.084 82 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 82 Q C 2.313 178.356 176.000 0.071 0.000 0.978 82 Q CA 2.113 57.975 55.803 0.098 0.000 0.844 82 Q CB -0.012 28.776 28.738 0.083 0.000 0.898 82 Q HN 0.454 nan 8.270 nan 0.000 0.426 83 A N 0.262 123.125 122.820 0.072 0.000 1.902 83 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 83 A C 1.850 179.459 177.584 0.041 0.000 1.181 83 A CA 1.312 53.364 52.037 0.026 0.000 0.623 83 A CB -0.949 18.070 19.000 0.032 0.000 0.818 83 A HN 0.624 nan 8.150 nan 0.000 0.443 84 F N 0.234 120.177 119.950 -0.012 0.000 2.084 84 F HA -0.222 4.305 4.527 -0.000 0.000 0.296 84 F C 2.552 178.344 175.800 -0.014 0.000 1.111 84 F CA 1.926 59.919 58.000 -0.012 0.000 1.224 84 F CB -0.559 38.438 39.000 -0.004 0.000 0.991 84 F HN 0.294 nan 8.300 nan 0.000 0.471 85 C N -0.093 119.351 119.300 0.239 0.000 2.413 85 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 85 C C 3.066 178.046 174.990 -0.017 0.000 1.248 85 C CA 1.131 60.225 59.018 0.126 0.000 1.742 85 C CB -1.725 26.083 27.740 0.113 0.000 2.017 85 C HN 0.723 nan 8.230 nan 0.000 0.481 86 C N -0.109 119.170 119.300 -0.036 0.000 2.453 86 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 86 C C 2.640 177.556 174.990 -0.124 0.000 1.262 86 C CA 0.755 59.728 59.018 -0.074 0.000 1.718 86 C CB -1.203 26.465 27.740 -0.119 0.000 2.031 86 C HN 0.576 nan 8.230 nan 0.000 0.480 87 E N 0.931 121.025 120.200 -0.177 0.000 2.268 87 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 87 E C 1.007 177.465 176.600 -0.236 0.000 0.995 87 E CA 0.993 57.271 56.400 -0.204 0.000 0.836 87 E CB -0.422 29.139 29.700 -0.232 0.000 0.763 87 E HN 0.613 nan 8.360 nan 0.000 0.491 88 N N 0.721 119.244 118.700 -0.295 0.000 2.230 88 N HA -0.013 4.727 4.740 -0.000 0.000 0.202 88 N C -0.822 174.626 175.510 -0.104 0.000 1.119 88 N CA 0.040 52.935 53.050 -0.258 0.000 0.851 88 N CB 0.584 38.812 38.487 -0.431 0.000 0.990 88 N HN -0.065 nan 8.380 nan 0.000 0.497 89 D N 0.207 120.566 120.400 -0.069 0.000 2.800 89 D HA -0.172 4.468 4.640 -0.000 0.000 0.232 89 D C -0.679 175.636 176.300 0.025 0.000 1.137 89 D CA 0.665 54.660 54.000 -0.009 0.000 0.718 89 D CB -0.919 39.882 40.800 0.001 0.000 1.084 89 D HN 0.250 nan 8.370 nan 0.000 0.432 90 I N 1.187 121.772 120.570 0.025 0.000 2.331 90 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 90 I C 0.876 177.005 176.117 0.019 0.000 0.998 90 I CA -0.364 60.969 61.300 0.056 0.000 1.267 90 I CB 1.131 39.185 38.000 0.090 0.000 1.386 90 I HN -0.207 nan 8.210 nan 0.000 0.476 91 D N 6.546 126.961 120.400 0.025 0.000 2.425 91 D HA 0.282 4.922 4.640 -0.000 0.000 0.247 91 D C -0.088 175.997 176.300 -0.357 0.000 1.147 91 D CA 0.519 54.494 54.000 -0.042 0.000 0.879 91 D CB 1.505 42.403 40.800 0.162 0.000 1.179 91 D HN 0.411 nan 8.370 nan 0.000 0.456 92 I N 2.172 122.582 120.570 -0.267 0.000 2.569 92 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 92 I C -0.866 175.138 176.117 -0.189 0.000 1.088 92 I CA -0.710 60.398 61.300 -0.321 0.000 1.047 92 I CB 1.548 39.477 38.000 -0.119 0.000 1.237 92 I HN 0.180 nan 8.210 nan 0.000 0.421 93 V N 4.714 124.504 119.914 -0.207 0.000 3.158 93 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 93 V C -1.179 174.905 176.094 -0.017 0.000 1.181 93 V CA -0.808 61.489 62.300 -0.003 0.000 1.054 93 V CB 2.078 33.996 31.823 0.158 0.000 1.085 93 V HN 0.935 nan 8.190 nan 0.000 0.446 94 R N 0.621 121.128 120.500 0.012 0.000 2.744 94 R HA 0.917 5.257 4.340 -0.000 0.000 0.279 94 R C -2.009 174.292 176.300 0.001 0.000 0.977 94 R CA -0.751 55.326 56.100 -0.038 0.000 0.906 94 R CB 2.164 32.402 30.300 -0.103 0.000 1.197 94 R HN 0.580 nan 8.270 nan 0.000 0.463 95 V N 1.317 121.229 119.914 -0.004 0.000 2.680 95 V HA 0.493 4.612 4.120 -0.000 0.000 0.309 95 V C 0.595 176.696 176.094 0.012 0.000 1.052 95 V CA -0.298 62.010 62.300 0.014 0.000 0.908 95 V CB 1.894 33.734 31.823 0.028 0.000 1.001 95 V HN 1.079 nan 8.190 nan 0.000 0.431 96 G N 0.892 109.701 108.800 0.015 0.000 3.044 96 G HA2 0.040 4.000 3.960 -0.000 0.000 0.223 96 G HA3 0.040 4.000 3.960 -0.000 0.000 0.223 96 G C 0.287 175.205 174.900 0.030 0.000 1.123 96 G CA 0.082 45.196 45.100 0.023 0.000 0.765 96 G HN 0.624 nan 8.290 nan 0.000 0.546 97 D N 1.947 122.359 120.400 0.021 0.000 2.518 97 D HA 0.180 4.819 4.640 -0.000 0.000 0.230 97 D C 2.106 178.418 176.300 0.019 0.000 1.138 97 D CA -0.344 53.666 54.000 0.015 0.000 0.964 97 D CB 1.160 41.960 40.800 -0.001 0.000 1.011 97 D HN 0.059 nan 8.370 nan 0.000 0.517 98 V N 2.061 121.998 119.914 0.038 0.000 2.332 98 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 98 V C 2.375 178.480 176.094 0.018 0.000 1.055 98 V CA 1.393 63.718 62.300 0.042 0.000 1.038 98 V CB -0.829 31.032 31.823 0.064 0.000 0.651 98 V HN 0.435 nan 8.190 nan 0.000 0.450 99 Q N 1.726 121.534 119.800 0.013 0.000 2.050 99 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 99 Q C 2.253 178.247 176.000 -0.010 0.000 0.980 99 Q CA 2.306 58.111 55.803 0.002 0.000 0.840 99 Q CB -0.903 27.837 28.738 0.003 0.000 0.898 99 Q HN 0.594 nan 8.270 nan 0.000 0.424 100 R N 0.914 121.404 120.500 -0.017 0.000 2.105 100 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 100 R C 2.275 178.544 176.300 -0.053 0.000 1.135 100 R CA 1.110 57.185 56.100 -0.042 0.000 0.967 100 R CB -0.733 29.537 30.300 -0.050 0.000 0.861 100 R HN 0.349 nan 8.270 nan 0.000 0.442 101 L N -0.162 121.044 121.223 -0.028 0.000 2.109 101 L HA 0.128 4.467 4.340 -0.000 0.000 0.207 101 L C 2.046 178.912 176.870 -0.007 0.000 1.086 101 L CA 2.027 56.856 54.840 -0.017 0.000 0.760 101 L CB -0.852 41.214 42.059 0.012 0.000 0.910 101 L HN 0.231 nan 8.230 nan 0.000 0.437 102 A N -0.312 122.506 122.820 -0.004 0.000 1.902 102 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 102 A C 2.468 180.051 177.584 -0.002 0.000 1.181 102 A CA 1.870 53.906 52.037 -0.002 0.000 0.623 102 A CB -1.192 17.806 19.000 -0.004 0.000 0.818 102 A HN 0.563 nan 8.150 nan 0.000 0.443 103 A N 0.158 122.972 122.820 -0.010 0.000 1.883 103 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 103 A C 2.043 179.628 177.584 0.001 0.000 1.186 103 A CA 1.734 53.766 52.037 -0.007 0.000 0.624 103 A CB -0.537 18.452 19.000 -0.018 0.000 0.822 103 A HN 0.423 nan 8.150 nan 0.000 0.444 104 I N -0.031 120.529 120.570 -0.018 0.000 2.090 104 I HA -0.179 3.990 4.170 -0.000 0.000 0.236 104 I C 2.533 178.677 176.117 0.044 0.000 1.064 104 I CA 1.343 62.650 61.300 0.012 0.000 1.324 104 I CB -1.610 36.364 38.000 -0.044 0.000 1.044 104 I HN 0.145 nan 8.210 nan 0.000 0.399 105 V N 1.288 121.222 119.914 0.033 0.000 2.469 105 V HA -0.147 3.972 4.120 -0.000 0.000 0.251 105 V C 1.839 177.952 176.094 0.031 0.000 1.064 105 V CA 1.579 63.903 62.300 0.040 0.000 1.066 105 V CB -1.392 30.453 31.823 0.036 0.000 0.667 105 V HN 0.557 nan 8.190 nan 0.000 0.461 106 G N -0.815 107.998 108.800 0.023 0.000 3.197 106 G HA2 0.389 4.349 3.960 -0.000 0.000 0.257 106 G HA3 0.389 4.349 3.960 -0.000 0.000 0.257 106 G C 0.895 175.808 174.900 0.022 0.000 0.835 106 G CA 0.586 45.697 45.100 0.018 0.000 2.001 106 G HN 0.487 nan 8.290 nan 0.000 0.625 107 A N 0.988 123.825 122.820 0.028 0.000 1.887 107 A HA 0.562 4.881 4.320 -0.000 0.000 0.210 107 A C 1.842 179.439 177.584 0.021 0.000 1.221 107 A CA 1.038 53.092 52.037 0.029 0.000 0.635 107 A CB -0.603 18.419 19.000 0.037 0.000 0.881 107 A HN 0.677 nan 8.150 nan 0.000 0.456 108 G N -0.383 108.429 108.800 0.019 0.000 2.583 108 G HA2 0.313 4.273 3.960 -0.000 0.000 0.275 108 G HA3 0.313 4.273 3.960 -0.000 0.000 0.275 108 G C -0.116 174.791 174.900 0.011 0.000 1.342 108 G CA 0.109 45.217 45.100 0.014 0.000 1.030 108 G HN 0.297 nan 8.290 nan 0.000 0.520 109 E N 0.580 120.786 120.200 0.008 0.000 1.791 109 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 109 E C 0.283 176.886 176.600 0.006 0.000 1.213 109 E CA -0.034 56.370 56.400 0.007 0.000 0.991 109 E CB -0.773 28.930 29.700 0.005 0.000 1.068 109 E HN 0.371 nan 8.360 nan 0.000 0.417 110 E N 2.306 122.509 120.200 0.006 0.000 2.452 110 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 110 E C 0.089 176.691 176.600 0.003 0.000 0.987 110 E CA 0.359 56.762 56.400 0.005 0.000 0.926 110 E CB 0.755 30.458 29.700 0.004 0.000 0.934 110 E HN 0.573 nan 8.360 nan 0.000 0.452 111 A N 3.201 126.022 122.820 0.002 0.000 2.416 111 A HA 0.349 4.669 4.320 -0.000 0.000 0.252 111 A C 1.199 178.781 177.584 -0.002 0.000 1.353 111 A CA 0.580 52.617 52.037 -0.000 0.000 0.996 111 A CB -0.599 18.400 19.000 -0.001 0.000 0.961 111 A HN 0.867 nan 8.150 nan 0.000 0.523 112 G N -1.805 106.994 108.800 -0.002 0.000 3.330 112 G HA2 0.420 4.380 3.960 -0.000 0.000 0.197 112 G HA3 0.420 4.380 3.960 -0.000 0.000 0.197 112 G C 0.216 175.114 174.900 -0.003 0.000 1.284 112 G CA 0.298 45.396 45.100 -0.003 0.000 0.921 112 G HN 2.184 nan 8.290 nan 0.000 0.466 113 A N -0.448 122.370 122.820 -0.004 0.000 2.068 113 A HA 0.568 4.888 4.320 -0.000 0.000 0.274 113 A C -3.008 174.570 177.584 -0.009 0.000 0.977 113 A CA 0.057 52.090 52.037 -0.006 0.000 0.824 113 A CB -0.197 18.799 19.000 -0.008 0.000 0.867 113 A HN 0.566 nan 8.150 nan 0.000 0.338 114 P HA 0.047 nan 4.420 nan 0.000 0.212 114 P C 1.558 178.845 177.300 -0.022 0.000 0.974 114 P CA 1.588 64.684 63.100 -0.007 0.000 1.226 114 P CB 0.008 31.708 31.700 -0.001 0.000 1.258 115 G N 2.573 111.361 108.800 -0.021 0.000 2.745 115 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.225 115 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.225 115 G C 0.423 175.286 174.900 -0.061 0.000 1.108 115 G CA 1.014 46.094 45.100 -0.032 0.000 0.749 115 G HN 0.545 nan 8.290 nan 0.000 0.625 116 D N -1.446 118.920 120.400 -0.057 0.000 2.602 116 D HA 0.364 5.004 4.640 -0.000 0.000 0.245 116 D C 0.288 176.545 176.300 -0.072 0.000 1.325 116 D CA -0.582 53.353 54.000 -0.108 0.000 0.952 116 D CB 0.708 41.489 40.800 -0.032 0.000 1.317 116 D HN -0.004 nan 8.370 nan 0.000 0.577 117 L N 3.282 124.428 121.223 -0.130 0.000 2.910 117 L HA 0.277 4.617 4.340 -0.000 0.000 0.252 117 L C 1.272 178.192 176.870 0.083 0.000 1.195 117 L CA -0.238 54.594 54.840 -0.013 0.000 1.003 117 L CB -0.017 42.037 42.059 -0.008 0.000 1.328 117 L HN 0.524 nan 8.230 nan 0.000 0.540 118 H N -1.075 118.079 119.070 0.140 0.000 2.456 118 H HA -0.071 4.484 4.556 -0.000 0.000 0.296 118 H C 0.735 176.238 175.328 0.290 0.000 1.079 118 H CA 0.628 56.821 56.048 0.241 0.000 1.322 118 H CB 0.433 30.325 29.762 0.217 0.000 1.388 118 H HN 0.352 nan 8.280 nan 0.000 0.538 119 C N 0.952 120.434 119.300 0.303 0.000 2.698 119 C HA 0.547 5.007 4.460 -0.000 0.000 0.309 119 C C -1.564 173.508 174.990 0.137 0.000 1.186 119 C CA -0.765 58.386 59.018 0.222 0.000 1.474 119 C CB 0.405 28.262 27.740 0.196 0.000 2.020 119 C HN 0.204 nan 8.230 nan 0.000 0.474 120 I N 6.010 126.651 120.570 0.119 0.000 2.569 120 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 120 I C -0.583 175.600 176.117 0.111 0.000 1.088 120 I CA -0.388 60.977 61.300 0.108 0.000 1.047 120 I CB 1.645 39.719 38.000 0.125 0.000 1.237 120 I HN 0.609 nan 8.210 nan 0.000 0.421 121 L N 6.423 127.703 121.223 0.096 0.000 2.333 121 L HA 0.675 5.015 4.340 -0.000 0.000 0.269 121 L C -0.445 176.505 176.870 0.133 0.000 1.010 121 L CA -0.978 53.925 54.840 0.104 0.000 0.818 121 L CB 2.665 44.755 42.059 0.052 0.000 1.306 121 L HN 0.527 nan 8.230 nan 0.000 0.430 122 I N -1.069 119.613 120.570 0.187 0.000 2.499 122 I HA 0.638 4.807 4.170 -0.000 0.000 0.288 122 I C -0.654 175.562 176.117 0.166 0.000 1.048 122 I CA -0.107 61.307 61.300 0.190 0.000 1.062 122 I CB 2.159 40.339 38.000 0.300 0.000 1.238 122 I HN 0.380 nan 8.210 nan 0.000 0.426 123 S N 4.371 120.106 115.700 0.059 0.000 2.648 123 S HA 0.490 4.960 4.470 -0.000 0.000 0.305 123 S C -0.649 173.881 174.600 -0.117 0.000 1.094 123 S CA -1.017 57.195 58.200 0.020 0.000 0.983 123 S CB 1.478 64.670 63.200 -0.013 0.000 1.101 123 S HN 0.855 nan 8.310 nan 0.000 0.514 124 N N 0.726 119.365 118.700 -0.101 0.000 2.455 124 N HA 0.248 4.988 4.740 -0.000 0.000 0.280 124 N C -2.486 172.837 175.510 -0.312 0.000 1.055 124 N CA -1.641 51.228 53.050 -0.301 0.000 0.961 124 N CB 0.976 39.452 38.487 -0.018 0.000 1.121 124 N HN 0.137 nan 8.380 nan 0.000 0.476 125 P HA -0.177 nan 4.420 nan 0.000 0.216 125 P C -0.479 176.719 177.300 -0.169 0.000 1.154 125 P CA 1.486 64.408 63.100 -0.297 0.000 0.865 125 P CB 0.138 31.633 31.700 -0.343 0.000 0.789 126 N N -1.758 116.855 118.700 -0.145 0.000 2.477 126 N HA 0.140 4.880 4.740 -0.000 0.000 0.284 126 N C 0.891 176.381 175.510 -0.032 0.000 1.182 126 N CA -0.460 52.552 53.050 -0.064 0.000 0.949 126 N CB 0.349 38.817 38.487 -0.031 0.000 1.204 126 N HN -0.012 nan 8.380 nan 0.000 0.526 127 E N -0.265 119.929 120.200 -0.010 0.000 2.106 127 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 127 E C -0.121 176.495 176.600 0.026 0.000 0.984 127 E CA 0.801 57.205 56.400 0.006 0.000 0.806 127 E CB -0.099 29.606 29.700 0.007 0.000 0.750 127 E HN 0.671 nan 8.360 nan 0.000 0.458 128 D N 0.885 121.303 120.400 0.031 0.000 2.384 128 D HA 0.148 4.788 4.640 -0.000 0.000 0.244 128 D C 0.224 176.574 176.300 0.082 0.000 1.251 128 D CA -0.230 53.800 54.000 0.050 0.000 0.961 128 D CB 0.597 41.425 40.800 0.046 0.000 1.116 128 D HN -0.034 nan 8.370 nan 0.000 0.484 129 A N -0.429 122.449 122.820 0.097 0.000 2.536 129 A HA 0.100 4.420 4.320 -0.000 0.000 0.234 129 A C -0.700 177.021 177.584 0.228 0.000 1.076 129 A CA -0.061 52.061 52.037 0.142 0.000 0.769 129 A CB -0.255 18.808 19.000 0.105 0.000 1.020 129 A HN 0.667 nan 8.150 nan 0.000 0.508 130 W N 2.287 123.599 121.300 0.021 0.000 2.443 130 W HA 0.412 5.072 4.660 -0.000 0.000 0.303 130 W C 0.271 176.796 176.519 0.011 0.000 0.991 130 W CA -1.286 56.068 57.345 0.015 0.000 1.522 130 W CB 0.689 30.160 29.460 0.018 0.000 1.315 130 W HN 0.672 nan 8.180 nan 0.000 0.419 131 K N 3.929 124.360 120.400 0.052 0.000 2.989 131 K HA -0.054 4.266 4.320 -0.000 0.000 0.264 131 K C 0.049 176.488 176.600 -0.269 0.000 1.228 131 K CA 0.126 56.358 56.287 -0.092 0.000 1.186 131 K CB -0.473 32.018 32.500 -0.015 0.000 1.409 131 K HN 0.232 nan 8.250 nan 0.000 0.271 132 D N 1.673 121.696 120.400 -0.628 0.000 2.312 132 D HA 0.054 4.694 4.640 -0.000 0.000 0.252 132 D C -1.313 174.723 176.300 -0.440 0.000 1.150 132 D CA -2.413 51.151 54.000 -0.727 0.000 0.870 132 D CB 1.587 41.476 40.800 -1.518 0.000 1.153 132 D HN 0.163 nan 8.370 nan 0.000 0.457 133 P HA -0.177 nan 4.420 nan 0.000 0.216 133 P C 0.954 178.128 177.300 -0.209 0.000 1.150 133 P CA 1.112 64.094 63.100 -0.197 0.000 0.837 133 P CB 0.208 31.823 31.700 -0.141 0.000 0.786 134 A N -0.265 122.399 122.820 -0.260 0.000 1.930 134 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 134 A C 2.235 179.640 177.584 -0.299 0.000 1.175 134 A CA 1.210 53.096 52.037 -0.252 0.000 0.627 134 A CB -1.510 17.337 19.000 -0.255 0.000 0.815 134 A HN 0.172 nan 8.150 nan 0.000 0.443 135 L N -0.142 120.850 121.223 -0.385 0.000 2.093 135 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 135 L C 2.214 178.973 176.870 -0.185 0.000 1.085 135 L CA 2.609 57.239 54.840 -0.350 0.000 0.755 135 L CB -0.505 41.284 42.059 -0.449 0.000 0.904 135 L HN 0.458 nan 8.230 nan 0.000 0.435 136 E N -0.166 119.932 120.200 -0.169 0.000 2.106 136 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 136 E C 2.178 178.752 176.600 -0.044 0.000 0.984 136 E CA 1.337 57.688 56.400 -0.082 0.000 0.806 136 E CB -0.124 29.525 29.700 -0.085 0.000 0.750 136 E HN 0.381 nan 8.360 nan 0.000 0.458 137 K N 0.091 120.446 120.400 -0.075 0.000 2.026 137 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 137 K C 2.043 178.653 176.600 0.018 0.000 1.048 137 K CA 1.519 57.783 56.287 -0.038 0.000 0.929 137 K CB -0.393 32.058 32.500 -0.081 0.000 0.713 137 K HN 0.235 nan 8.250 nan 0.000 0.439 138 L N 0.127 121.332 121.223 -0.030 0.000 2.093 138 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 138 L C 2.522 179.536 176.870 0.240 0.000 1.085 138 L CA 1.319 56.201 54.840 0.070 0.000 0.755 138 L CB -0.613 41.365 42.059 -0.135 0.000 0.904 138 L HN 0.287 nan 8.230 nan 0.000 0.435 139 S N 0.127 115.919 115.700 0.153 0.000 2.383 139 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 139 S C 1.968 176.652 174.600 0.141 0.000 1.030 139 S CA 1.214 59.514 58.200 0.166 0.000 1.002 139 S CB -0.104 63.156 63.200 0.101 0.000 0.829 139 S HN 0.360 nan 8.310 nan 0.000 0.467 140 L N -0.407 120.889 121.223 0.122 0.000 2.131 140 L HA 0.094 4.434 4.340 -0.000 0.000 0.206 140 L C 2.157 179.100 176.870 0.122 0.000 1.087 140 L CA 1.183 56.080 54.840 0.095 0.000 0.767 140 L CB -0.389 41.711 42.059 0.069 0.000 0.917 140 L HN 0.463 nan 8.230 nan 0.000 0.441 141 F N 0.051 120.017 119.950 0.027 0.000 2.095 141 F HA -0.307 4.219 4.527 -0.000 0.000 0.298 141 F C 2.464 178.285 175.800 0.036 0.000 1.104 141 F CA 1.903 59.919 58.000 0.028 0.000 1.232 141 F CB -0.507 38.516 39.000 0.039 0.000 0.987 141 F HN 0.096 nan 8.300 nan 0.000 0.475 142 C N 0.554 119.974 119.300 0.199 0.000 2.446 142 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 142 C C 2.747 177.717 174.990 -0.034 0.000 1.275 142 C CA 1.276 60.340 59.018 0.076 0.000 1.727 142 C CB -1.229 26.634 27.740 0.206 0.000 2.010 142 C HN 0.626 nan 8.230 nan 0.000 0.486 143 E N 1.145 121.350 120.200 0.009 0.000 2.085 143 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 143 E C 1.899 178.453 176.600 -0.076 0.000 0.994 143 E CA 1.470 57.863 56.400 -0.010 0.000 0.801 143 E CB -0.113 29.596 29.700 0.016 0.000 0.743 143 E HN 0.687 nan 8.360 nan 0.000 0.453 144 E N -0.030 120.095 120.200 -0.126 0.000 2.072 144 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 144 E C 2.264 178.719 176.600 -0.243 0.000 0.985 144 E CA 1.125 57.423 56.400 -0.171 0.000 0.801 144 E CB -0.003 29.587 29.700 -0.183 0.000 0.750 144 E HN 0.093 nan 8.360 nan 0.000 0.452 145 S N 0.580 116.073 115.700 -0.345 0.000 2.402 145 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 145 S C 1.860 176.262 174.600 -0.331 0.000 1.021 145 S CA 0.694 58.677 58.200 -0.361 0.000 0.974 145 S CB -0.084 62.863 63.200 -0.421 0.000 0.800 145 S HN 0.164 nan 8.310 nan 0.000 0.484 146 R N 1.100 121.445 120.500 -0.258 0.000 2.115 146 R HA -0.002 4.337 4.340 -0.000 0.000 0.230 146 R C 2.143 178.288 176.300 -0.259 0.000 1.111 146 R CA 1.325 57.264 56.100 -0.268 0.000 0.976 146 R CB -0.231 30.044 30.300 -0.041 0.000 0.870 146 R HN 0.238 nan 8.270 nan 0.000 0.445 147 S N -0.041 115.551 115.700 -0.180 0.000 2.419 147 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 147 S C 1.329 175.825 174.600 -0.174 0.000 1.016 147 S CA 1.252 59.372 58.200 -0.134 0.000 0.974 147 S CB 0.192 63.330 63.200 -0.102 0.000 0.786 147 S HN 0.397 nan 8.310 nan 0.000 0.492 148 V N -0.668 119.097 119.914 -0.247 0.000 3.039 148 V HA 0.418 4.538 4.120 -0.000 0.000 0.369 148 V C -0.093 175.761 176.094 -0.400 0.000 1.344 148 V CA -0.624 61.526 62.300 -0.249 0.000 1.270 148 V CB -1.158 30.543 31.823 -0.204 0.000 1.284 148 V HN 0.281 nan 8.190 nan 0.000 0.518 149 N N 1.401 119.739 118.700 -0.602 0.000 2.708 149 N HA -0.207 4.532 4.740 -0.000 0.000 0.249 149 N C -0.166 174.502 175.510 -1.404 0.000 1.097 149 N CA 1.618 53.899 53.050 -1.281 0.000 0.710 149 N CB -1.114 36.875 38.487 -0.829 0.000 1.032 149 N HN 0.888 nan 8.380 nan 0.000 0.551 150 D N -0.259 119.590 120.400 -0.917 0.000 2.485 150 D HA 0.138 4.778 4.640 -0.000 0.000 0.229 150 D C 0.887 176.909 176.300 -0.462 0.000 1.101 150 D CA -0.470 53.209 54.000 -0.534 0.000 0.906 150 D CB 0.008 40.616 40.800 -0.320 0.000 1.019 150 D HN 0.165 nan 8.370 nan 0.000 0.516 151 W N 2.337 123.617 121.300 -0.034 0.000 2.518 151 W HA 0.044 4.704 4.660 -0.001 0.000 0.273 151 W C 0.323 176.824 176.519 -0.029 0.000 1.247 151 W CA 0.100 57.426 57.345 -0.031 0.000 1.288 151 W CB 0.310 29.756 29.460 -0.023 0.000 1.107 151 W HN 0.202 nan 8.180 nan 0.000 0.586 152 V N 2.670 122.667 119.914 0.138 0.000 2.384 152 V HA 0.158 4.278 4.120 -0.000 0.000 0.257 152 V C -2.016 174.101 176.094 0.038 0.000 0.969 152 V CA -1.402 60.940 62.300 0.069 0.000 0.910 152 V CB 0.733 32.582 31.823 0.044 0.000 1.150 152 V HN -0.286 nan 8.190 nan 0.000 0.481 153 P HA 0.195 nan 4.420 nan 0.000 0.271 153 P C -0.019 177.367 177.300 0.144 0.000 1.218 153 P CA 0.242 63.387 63.100 0.074 0.000 0.780 153 P CB 1.267 32.998 31.700 0.050 0.000 0.901 154 S N 1.982 117.756 115.700 0.124 0.000 2.554 154 S HA 0.567 5.036 4.470 -0.000 0.000 0.278 154 S C 0.026 174.718 174.600 0.154 0.000 1.242 154 S CA -0.604 57.659 58.200 0.106 0.000 1.051 154 S CB 0.299 63.531 63.200 0.054 0.000 0.986 154 S HN 0.246 nan 8.310 nan 0.000 0.502 155 I N 1.609 122.227 120.570 0.081 0.000 2.530 155 I HA 0.374 4.544 4.170 -0.000 0.000 0.297 155 I C 0.128 176.241 176.117 -0.007 0.000 1.011 155 I CA -0.261 61.038 61.300 -0.001 0.000 1.107 155 I CB 2.187 40.130 38.000 -0.094 0.000 1.285 155 I HN 0.693 nan 8.210 nan 0.000 0.436 156 T N 6.480 121.021 114.554 -0.023 0.000 2.753 156 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 156 T C 0.106 174.782 174.700 -0.040 0.000 0.981 156 T CA -0.483 61.606 62.100 -0.018 0.000 0.956 156 T CB 0.029 68.894 68.868 -0.005 0.000 0.936 156 T HN 0.243 nan 8.240 nan 0.000 0.463 157 L N 6.355 127.550 121.223 -0.047 0.000 2.456 157 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 157 L C -1.475 175.352 176.870 -0.071 0.000 1.189 157 L CA -1.726 53.068 54.840 -0.076 0.000 0.846 157 L CB 0.124 42.118 42.059 -0.110 0.000 1.111 157 L HN 0.340 nan 8.230 nan 0.000 0.475 158 P HA 0.070 nan 4.420 nan 0.000 0.271 158 P C -0.601 176.666 177.300 -0.054 0.000 1.216 158 P CA -0.321 62.764 63.100 -0.024 0.000 0.771 158 P CB 0.866 32.595 31.700 0.047 0.000 0.864 159 E N 0.000 120.183 120.200 -0.028 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 159 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440