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 3h0k_1_B DATA FIRST_RESID 9 DATA SEQUENCE KVILITGMPG SGKSEFAKLL KERGAKVIVM SDVVRKRYSI EAKPGERLMD DATA SEQUENCE FAKRLREIYG DGVVARLCVE ELGTSNHDLV VFDGVRSLAE VEEFKRLLGD DATA SEQUENCE SVYIVAVHSP PKIRYKRMIE XXXXXXXXEI SELIRRDREE LKLGIGEVIA DATA SEQUENCE MADYIITNDS NYEEFKRRCE EVTDRVL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.681 176.600 0.134 0.000 0.988 9 K CA 0.000 56.388 56.287 0.168 0.000 0.838 9 K CB 0.000 32.601 32.500 0.169 0.000 1.064 10 V N 3.148 123.178 119.914 0.194 0.000 2.487 10 V HA 0.637 4.757 4.120 -0.001 0.000 0.298 10 V C -0.363 175.843 176.094 0.188 0.000 1.028 10 V CA -0.885 61.489 62.300 0.123 0.000 0.860 10 V CB 1.379 33.264 31.823 0.104 0.000 0.991 10 V HN 0.762 nan 8.190 nan 0.000 0.427 11 I N 5.723 126.347 120.570 0.091 0.000 2.331 11 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 11 I C -0.394 175.783 176.117 0.101 0.000 0.998 11 I CA -0.202 61.174 61.300 0.127 0.000 1.267 11 I CB 1.183 39.222 38.000 0.065 0.000 1.386 11 I HN 0.330 nan 8.210 nan 0.000 0.476 12 L N 7.484 128.795 121.223 0.148 0.000 2.265 12 L HA 0.514 4.854 4.340 -0.001 0.000 0.289 12 L C -0.329 176.651 176.870 0.184 0.000 1.033 12 L CA -0.463 54.457 54.840 0.133 0.000 0.814 12 L CB 0.978 43.105 42.059 0.113 0.000 1.203 12 L HN 0.484 nan 8.230 nan 0.000 0.423 13 I N 2.824 123.510 120.570 0.193 0.000 2.331 13 I HA 0.313 4.482 4.170 -0.001 0.000 0.292 13 I C 0.166 176.390 176.117 0.178 0.000 0.998 13 I CA 0.064 61.500 61.300 0.228 0.000 1.267 13 I CB 1.599 39.769 38.000 0.284 0.000 1.386 13 I HN 0.542 nan 8.210 nan 0.000 0.476 14 T N 3.959 118.605 114.554 0.153 0.000 2.908 14 T HA 0.826 5.175 4.350 -0.001 0.000 0.290 14 T C -0.129 174.634 174.700 0.105 0.000 1.034 14 T CA -0.759 61.415 62.100 0.124 0.000 1.010 14 T CB 2.080 71.014 68.868 0.109 0.000 1.068 14 T HN 0.904 nan 8.240 nan 0.000 0.481 15 G N 1.538 110.389 108.800 0.085 0.000 2.489 15 G HA2 0.481 4.441 3.960 -0.001 0.000 0.291 15 G HA3 0.481 4.441 3.960 -0.001 0.000 0.291 15 G C -1.269 173.650 174.900 0.032 0.000 1.487 15 G CA -0.902 44.233 45.100 0.057 0.000 0.795 15 G HN 0.491 nan 8.290 nan 0.000 0.513 16 M N 0.686 120.282 119.600 -0.007 0.000 2.226 16 M HA 0.234 4.713 4.480 -0.001 0.000 0.324 16 M C -1.265 175.014 176.300 -0.035 0.000 1.112 16 M CA -2.162 53.121 55.300 -0.028 0.000 1.176 16 M CB 0.677 33.231 32.600 -0.077 0.000 1.430 16 M HN 0.200 nan 8.290 nan 0.000 0.462 17 P HA -0.162 nan 4.420 nan 0.000 0.220 17 P C 1.054 178.336 177.300 -0.030 0.000 1.155 17 P CA 1.903 65.000 63.100 -0.004 0.000 0.880 17 P CB 0.076 31.788 31.700 0.021 0.000 0.790 18 G N -1.439 107.307 108.800 -0.090 0.000 3.042 18 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.212 18 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.212 18 G C 1.410 176.236 174.900 -0.123 0.000 1.166 18 G CA 0.584 45.620 45.100 -0.107 0.000 0.767 18 G HN 0.347 nan 8.290 nan 0.000 0.546 19 S N -0.040 115.591 115.700 -0.115 0.000 2.400 19 S HA 0.163 4.632 4.470 -0.001 0.000 0.232 19 S C 1.990 176.510 174.600 -0.132 0.000 1.025 19 S CA 1.297 59.416 58.200 -0.134 0.000 0.993 19 S CB -0.424 62.728 63.200 -0.080 0.000 0.808 19 S HN 1.505 nan 8.310 nan 0.000 0.478 20 G N 1.304 110.066 108.800 -0.064 0.000 2.130 20 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 20 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 20 G C 0.604 175.577 174.900 0.122 0.000 0.999 20 G CA 0.365 45.446 45.100 -0.031 0.000 0.686 20 G HN 0.502 nan 8.290 nan 0.000 0.515 21 K N 0.368 120.849 120.400 0.135 0.000 2.049 21 K HA -0.220 4.099 4.320 -0.001 0.000 0.219 21 K C 2.702 179.461 176.600 0.266 0.000 1.056 21 K CA 2.059 58.478 56.287 0.219 0.000 0.946 21 K CB -0.410 32.185 32.500 0.158 0.000 0.723 21 K HN 0.413 nan 8.250 nan 0.000 0.453 22 S N 0.531 116.342 115.700 0.185 0.000 2.381 22 S HA -0.291 4.179 4.470 -0.001 0.000 0.230 22 S C 2.398 177.124 174.600 0.210 0.000 1.052 22 S CA 2.156 60.452 58.200 0.160 0.000 1.068 22 S CB -0.688 62.580 63.200 0.113 0.000 0.918 22 S HN 0.671 nan 8.310 nan 0.000 0.448 23 E N 0.643 121.034 120.200 0.318 0.000 2.110 23 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 23 E C 1.656 178.492 176.600 0.393 0.000 0.988 23 E CA 1.470 58.142 56.400 0.452 0.000 0.804 23 E CB -0.936 29.213 29.700 0.748 0.000 0.745 23 E HN 0.573 nan 8.360 nan 0.000 0.458 24 F N 1.252 121.328 119.950 0.209 0.000 2.098 24 F HA 0.228 4.754 4.527 -0.001 0.000 0.294 24 F C 2.784 178.587 175.800 0.004 0.000 1.107 24 F CA 1.260 59.267 58.000 0.012 0.000 1.234 24 F CB -0.755 38.266 39.000 0.034 0.000 1.002 24 F HN 0.257 nan 8.300 nan 0.000 0.472 25 A N 0.545 123.344 122.820 -0.035 0.000 1.927 25 A HA -0.319 4.001 4.320 -0.001 0.000 0.220 25 A C 2.406 179.916 177.584 -0.122 0.000 1.185 25 A CA 2.248 54.206 52.037 -0.130 0.000 0.639 25 A CB -1.037 17.969 19.000 0.010 0.000 0.820 25 A HN 0.478 nan 8.150 nan 0.000 0.451 26 K N -0.691 119.698 120.400 -0.019 0.000 2.026 26 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 26 K C 2.036 178.608 176.600 -0.047 0.000 1.048 26 K CA 1.533 57.819 56.287 -0.001 0.000 0.929 26 K CB -0.343 32.207 32.500 0.083 0.000 0.713 26 K HN 0.473 nan 8.250 nan 0.000 0.439 27 L N 1.143 122.329 121.223 -0.063 0.000 2.042 27 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 27 L C 2.375 179.133 176.870 -0.186 0.000 1.076 27 L CA 1.156 55.934 54.840 -0.103 0.000 0.749 27 L CB -0.170 41.809 42.059 -0.134 0.000 0.893 27 L HN 0.254 nan 8.230 nan 0.000 0.432 28 L N -0.714 120.320 121.223 -0.314 0.000 2.005 28 L HA -0.268 4.072 4.340 -0.001 0.000 0.207 28 L C 2.602 179.355 176.870 -0.194 0.000 1.072 28 L CA 1.379 56.037 54.840 -0.303 0.000 0.744 28 L CB -0.559 41.241 42.059 -0.432 0.000 0.895 28 L HN 0.234 nan 8.230 nan 0.000 0.433 29 K N 0.618 120.918 120.400 -0.166 0.000 2.052 29 K HA -0.310 4.010 4.320 -0.001 0.000 0.215 29 K C 1.948 178.494 176.600 -0.090 0.000 1.053 29 K CA 2.285 58.504 56.287 -0.113 0.000 0.934 29 K CB -0.094 32.357 32.500 -0.081 0.000 0.717 29 K HN 0.205 nan 8.250 nan 0.000 0.450 30 E N -0.314 119.840 120.200 -0.078 0.000 2.204 30 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 30 E C 2.081 178.642 176.600 -0.066 0.000 0.990 30 E CA 1.080 57.446 56.400 -0.057 0.000 0.821 30 E CB 0.138 29.817 29.700 -0.035 0.000 0.750 30 E HN 0.269 nan 8.360 nan 0.000 0.477 31 R N -1.644 118.802 120.500 -0.091 0.000 2.062 31 R HA -0.016 4.324 4.340 -0.001 0.000 0.231 31 R C 1.646 177.897 176.300 -0.082 0.000 1.136 31 R CA 1.334 57.380 56.100 -0.090 0.000 0.948 31 R CB 0.086 30.317 30.300 -0.116 0.000 0.845 31 R HN 0.319 nan 8.270 nan 0.000 0.430 32 G N -1.340 107.405 108.800 -0.092 0.000 3.609 32 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.219 32 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.219 32 G C -0.180 174.661 174.900 -0.098 0.000 0.951 32 G CA -0.170 44.880 45.100 -0.083 0.000 0.867 32 G HN 0.473 nan 8.290 nan 0.000 0.478 33 A N 0.859 123.607 122.820 -0.119 0.000 2.540 33 A HA 0.506 4.826 4.320 -0.001 0.000 0.239 33 A C 0.599 178.097 177.584 -0.143 0.000 1.061 33 A CA 0.902 52.857 52.037 -0.137 0.000 0.758 33 A CB 0.264 19.166 19.000 -0.163 0.000 0.991 33 A HN 0.704 nan 8.150 nan 0.000 0.502 34 K N 2.499 122.810 120.400 -0.149 0.000 2.402 34 K HA 0.298 4.617 4.320 -0.001 0.000 0.285 34 K C -0.855 175.619 176.600 -0.210 0.000 1.054 34 K CA 0.385 56.577 56.287 -0.157 0.000 1.001 34 K CB -0.000 32.408 32.500 -0.154 0.000 0.946 34 K HN 0.332 nan 8.250 nan 0.000 0.473 35 V N 6.903 126.711 119.914 -0.177 0.000 2.370 35 V HA 0.364 4.484 4.120 -0.001 0.000 0.283 35 V C -0.093 175.909 176.094 -0.153 0.000 1.023 35 V CA -0.876 61.309 62.300 -0.192 0.000 0.857 35 V CB 1.055 32.796 31.823 -0.136 0.000 0.985 35 V HN 0.631 nan 8.190 nan 0.000 0.443 36 I N 5.156 125.599 120.570 -0.211 0.000 2.331 36 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 36 I C 0.099 176.277 176.117 0.101 0.000 0.998 36 I CA 0.032 61.319 61.300 -0.021 0.000 1.267 36 I CB 1.717 39.777 38.000 0.100 0.000 1.386 36 I HN 0.301 nan 8.210 nan 0.000 0.476 37 V N 7.986 127.962 119.914 0.103 0.000 2.353 37 V HA 0.131 4.250 4.120 -0.001 0.000 0.264 37 V C 1.276 177.464 176.094 0.156 0.000 1.049 37 V CA -0.157 62.214 62.300 0.117 0.000 0.896 37 V CB 0.739 32.608 31.823 0.078 0.000 1.025 37 V HN 0.810 nan 8.190 nan 0.000 0.475 38 M N 2.405 122.121 119.600 0.193 0.000 2.080 38 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 38 M C 2.298 178.682 176.300 0.140 0.000 1.068 38 M CA 1.955 57.369 55.300 0.190 0.000 1.109 38 M CB -0.294 32.424 32.600 0.197 0.000 1.342 38 M HN 0.668 nan 8.290 nan 0.000 0.405 39 S N 0.230 116.004 115.700 0.124 0.000 2.419 39 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 39 S C 1.325 175.991 174.600 0.111 0.000 1.019 39 S CA 1.206 59.475 58.200 0.114 0.000 0.982 39 S CB -0.425 62.835 63.200 0.100 0.000 0.789 39 S HN 0.421 nan 8.310 nan 0.000 0.490 40 D N 0.831 121.290 120.400 0.100 0.000 2.149 40 D HA -0.009 4.631 4.640 -0.001 0.000 0.201 40 D C 2.040 178.397 176.300 0.096 0.000 0.972 40 D CA 0.566 54.616 54.000 0.083 0.000 0.835 40 D CB -0.423 40.419 40.800 0.069 0.000 0.966 40 D HN 0.188 nan 8.370 nan 0.000 0.476 41 V N 0.909 120.890 119.914 0.112 0.000 2.255 41 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 41 V C 2.684 178.852 176.094 0.123 0.000 1.051 41 V CA 1.245 63.613 62.300 0.113 0.000 1.018 41 V CB -0.600 31.299 31.823 0.127 0.000 0.641 41 V HN 0.057 nan 8.190 nan 0.000 0.445 42 V N 0.197 120.196 119.914 0.143 0.000 2.287 42 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 42 V C 2.591 178.856 176.094 0.285 0.000 1.053 42 V CA 2.207 64.634 62.300 0.213 0.000 1.027 42 V CB -0.988 30.963 31.823 0.215 0.000 0.646 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 R N 0.601 121.225 120.500 0.207 0.000 2.115 43 R HA -0.250 4.089 4.340 -0.001 0.000 0.239 43 R C 2.392 178.771 176.300 0.131 0.000 1.133 43 R CA 1.998 58.191 56.100 0.154 0.000 0.935 43 R CB -0.650 29.682 30.300 0.054 0.000 0.853 43 R HN 0.508 nan 8.270 nan 0.000 0.433 44 K N 0.010 120.470 120.400 0.100 0.000 2.127 44 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 44 K C 2.267 178.928 176.600 0.102 0.000 1.047 44 K CA 1.199 57.534 56.287 0.079 0.000 0.927 44 K CB -0.145 32.395 32.500 0.067 0.000 0.716 44 K HN 0.030 nan 8.250 nan 0.000 0.450 45 R N 0.182 120.775 120.500 0.156 0.000 2.090 45 R HA -0.070 4.270 4.340 -0.001 0.000 0.228 45 R C 1.936 178.332 176.300 0.160 0.000 1.110 45 R CA 1.116 57.332 56.100 0.193 0.000 0.973 45 R CB -0.644 29.813 30.300 0.262 0.000 0.869 45 R HN 0.358 nan 8.270 nan 0.000 0.440 46 Y N 1.373 121.582 120.300 -0.152 0.000 2.030 46 Y HA -0.391 4.158 4.550 -0.001 0.000 0.272 46 Y C 2.435 178.131 175.900 -0.340 0.000 1.185 46 Y CA 2.509 60.212 58.100 -0.661 0.000 1.120 46 Y CB -0.234 37.945 38.460 -0.468 0.000 0.955 46 Y HN 0.110 nan 8.280 nan 0.000 0.495 47 S N 0.223 115.985 115.700 0.103 0.000 2.407 47 S HA -0.265 4.204 4.470 -0.001 0.000 0.235 47 S C 1.705 176.325 174.600 0.034 0.000 1.036 47 S CA 1.944 60.179 58.200 0.058 0.000 1.013 47 S CB -0.597 62.622 63.200 0.032 0.000 0.820 47 S HN 0.539 nan 8.310 nan 0.000 0.476 48 I N 0.321 120.910 120.570 0.031 0.000 2.681 48 I HA 0.090 4.260 4.170 -0.001 0.000 0.247 48 I C 2.564 178.701 176.117 0.034 0.000 1.091 48 I CA 0.846 62.169 61.300 0.038 0.000 1.442 48 I CB -0.253 37.779 38.000 0.054 0.000 1.219 48 I HN 0.125 nan 8.210 nan 0.000 0.451 49 E N 1.724 121.956 120.200 0.053 0.000 2.102 49 E HA 0.161 4.511 4.350 -0.001 0.000 0.190 49 E C 1.139 177.768 176.600 0.047 0.000 0.971 49 E CA 0.466 56.952 56.400 0.142 0.000 0.821 49 E CB 0.140 30.064 29.700 0.372 0.000 0.777 49 E HN 0.415 nan 8.360 nan 0.000 0.460 50 A N -0.079 122.523 122.820 -0.365 0.000 2.327 50 A HA 0.605 4.925 4.320 -0.001 0.000 0.255 50 A C 0.298 177.726 177.584 -0.261 0.000 1.099 50 A CA 0.420 52.090 52.037 -0.611 0.000 0.801 50 A CB 0.348 18.175 19.000 -1.956 0.000 1.062 50 A HN 0.316 nan 8.150 nan 0.000 0.496 51 K N -0.301 119.997 120.400 -0.169 0.000 2.250 51 K HA 0.767 5.086 4.320 -0.001 0.000 0.261 51 K C -1.976 174.631 176.600 0.012 0.000 1.047 51 K CA -0.504 55.761 56.287 -0.036 0.000 0.884 51 K CB -0.898 31.597 32.500 -0.009 0.000 1.476 51 K HN 0.536 nan 8.250 nan 0.000 0.445 52 P HA -0.364 nan 4.420 nan 0.000 0.262 52 P C 1.393 178.736 177.300 0.071 0.000 0.791 52 P CA 2.761 65.888 63.100 0.044 0.000 1.083 52 P CB -0.814 30.904 31.700 0.030 0.000 0.832 53 G N -0.774 108.064 108.800 0.065 0.000 2.607 53 G HA2 0.156 4.115 3.960 -0.001 0.000 0.215 53 G HA3 0.156 4.115 3.960 -0.001 0.000 0.215 53 G C 0.598 175.583 174.900 0.141 0.000 1.275 53 G CA 1.661 46.813 45.100 0.087 0.000 0.842 53 G HN 0.823 nan 8.290 nan 0.000 0.555 54 E N -0.195 120.061 120.200 0.093 0.000 2.160 54 E HA -0.253 4.097 4.350 -0.001 0.000 0.180 54 E C 0.788 177.507 176.600 0.198 0.000 1.452 54 E CA 1.269 57.724 56.400 0.091 0.000 0.683 54 E CB -2.182 27.474 29.700 -0.075 0.000 1.072 54 E HN 0.990 nan 8.360 nan 0.000 0.332 55 R N 2.974 123.569 120.500 0.159 0.000 3.236 55 R HA 0.095 4.435 4.340 -0.001 0.000 0.350 55 R C 1.502 177.923 176.300 0.202 0.000 0.770 55 R CA 0.544 56.739 56.100 0.158 0.000 1.049 55 R CB -0.622 29.738 30.300 0.099 0.000 0.909 55 R HN 0.964 nan 8.270 nan 0.000 0.381 56 L N 3.711 125.110 121.223 0.294 0.000 2.553 56 L HA -0.471 3.869 4.340 -0.001 0.000 0.245 56 L C 1.722 178.758 176.870 0.277 0.000 1.547 56 L CA 3.060 58.118 54.840 0.364 0.000 0.787 56 L CB -1.230 40.985 42.059 0.260 0.000 1.226 56 L HN 1.002 nan 8.230 nan 0.000 0.399 57 M N -0.179 119.529 119.600 0.181 0.000 2.168 57 M HA -0.317 4.163 4.480 -0.001 0.000 0.248 57 M C 1.581 177.938 176.300 0.095 0.000 1.086 57 M CA 2.700 58.071 55.300 0.119 0.000 1.070 57 M CB -0.580 32.072 32.600 0.086 0.000 1.332 57 M HN 0.484 nan 8.290 nan 0.000 0.399 58 D N -1.086 119.380 120.400 0.110 0.000 2.133 58 D HA -0.204 4.435 4.640 -0.001 0.000 0.195 58 D C 1.689 178.045 176.300 0.092 0.000 0.997 58 D CA 1.819 55.873 54.000 0.089 0.000 0.840 58 D CB -0.367 40.490 40.800 0.096 0.000 0.947 58 D HN 0.611 nan 8.370 nan 0.000 0.452 59 F N 0.353 120.278 119.950 -0.042 0.000 2.335 59 F HA 0.174 4.701 4.527 -0.000 0.000 0.296 59 F C 2.029 177.798 175.800 -0.051 0.000 1.091 59 F CA 0.981 58.919 58.000 -0.104 0.000 1.399 59 F CB -0.085 38.739 39.000 -0.293 0.000 1.067 59 F HN -0.072 nan 8.300 nan 0.000 0.520 60 A N 1.138 123.887 122.820 -0.120 0.000 1.940 60 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 60 A C 2.327 179.801 177.584 -0.182 0.000 1.176 60 A CA 2.587 54.512 52.037 -0.186 0.000 0.631 60 A CB -1.383 17.622 19.000 0.007 0.000 0.814 60 A HN 0.448 nan 8.150 nan 0.000 0.446 61 K N -0.926 119.413 120.400 -0.101 0.000 2.025 61 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 61 K C 2.457 178.996 176.600 -0.103 0.000 1.049 61 K CA 2.274 58.516 56.287 -0.075 0.000 0.933 61 K CB -1.512 30.970 32.500 -0.029 0.000 0.714 61 K HN 0.736 nan 8.250 nan 0.000 0.438 62 R N 0.834 121.257 120.500 -0.128 0.000 2.152 62 R HA 0.190 4.530 4.340 -0.001 0.000 0.232 62 R C 2.497 178.717 176.300 -0.133 0.000 1.117 62 R CA 1.503 57.538 56.100 -0.109 0.000 0.981 62 R CB -1.181 29.075 30.300 -0.072 0.000 0.870 62 R HN 0.540 nan 8.270 nan 0.000 0.451 63 L N -0.042 121.019 121.223 -0.270 0.000 2.027 63 L HA -0.159 4.180 4.340 -0.001 0.000 0.206 63 L C 2.966 179.835 176.870 -0.000 0.000 1.074 63 L CA 1.764 56.489 54.840 -0.192 0.000 0.745 63 L CB -0.293 41.491 42.059 -0.457 0.000 0.898 63 L HN 0.420 nan 8.230 nan 0.000 0.433 64 R N -0.098 120.360 120.500 -0.070 0.000 2.092 64 R HA -0.144 4.196 4.340 -0.001 0.000 0.231 64 R C 2.356 178.647 176.300 -0.014 0.000 1.119 64 R CA 1.395 57.477 56.100 -0.030 0.000 0.970 64 R CB -0.788 29.482 30.300 -0.051 0.000 0.864 64 R HN 0.422 nan 8.270 nan 0.000 0.440 65 E N 1.713 121.893 120.200 -0.033 0.000 2.209 65 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 65 E C 1.806 178.374 176.600 -0.053 0.000 0.993 65 E CA 1.544 57.921 56.400 -0.039 0.000 0.819 65 E CB -0.619 29.056 29.700 -0.042 0.000 0.745 65 E HN 0.498 nan 8.360 nan 0.000 0.477 66 I N -2.660 117.884 120.570 -0.043 0.000 3.265 66 I HA 0.115 4.284 4.170 -0.001 0.000 0.282 66 I C 1.223 177.141 176.117 -0.330 0.000 1.207 66 I CA 0.483 61.667 61.300 -0.193 0.000 1.449 66 I CB 0.415 38.257 38.000 -0.264 0.000 1.121 66 I HN 0.274 nan 8.210 nan 0.000 0.442 67 Y N 1.137 121.389 120.300 -0.079 0.000 2.626 67 Y HA 0.494 5.043 4.550 -0.001 0.000 0.248 67 Y C 0.996 176.852 175.900 -0.075 0.000 1.147 67 Y CA -0.246 57.810 58.100 -0.072 0.000 1.219 67 Y CB 0.886 39.299 38.460 -0.078 0.000 1.279 67 Y HN 0.106 nan 8.280 nan 0.000 0.541 68 G N 1.661 110.495 108.800 0.056 0.000 2.862 68 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.686 68 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.686 68 G C -0.060 174.834 174.900 -0.010 0.000 1.134 68 G CA -0.300 44.803 45.100 0.006 0.000 0.791 68 G HN 0.401 nan 8.290 nan 0.000 0.592 69 D N 0.314 120.697 120.400 -0.029 0.000 2.429 69 D HA 0.034 4.674 4.640 -0.001 0.000 0.230 69 D C 1.866 178.123 176.300 -0.072 0.000 1.005 69 D CA 1.406 55.378 54.000 -0.047 0.000 0.963 69 D CB -0.574 40.203 40.800 -0.037 0.000 0.872 69 D HN 0.979 nan 8.370 nan 0.000 0.524 70 G N 0.284 109.035 108.800 -0.082 0.000 2.551 70 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.216 70 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.216 70 G C 1.648 176.439 174.900 -0.181 0.000 1.137 70 G CA 0.509 45.526 45.100 -0.137 0.000 0.798 70 G HN 0.318 nan 8.290 nan 0.000 0.536 71 V N 1.337 121.170 119.914 -0.134 0.000 2.236 71 V HA -0.298 3.821 4.120 -0.001 0.000 0.255 71 V C 2.895 178.865 176.094 -0.207 0.000 1.068 71 V CA 1.996 64.196 62.300 -0.167 0.000 1.044 71 V CB -1.343 30.373 31.823 -0.180 0.000 0.653 71 V HN 0.210 nan 8.190 nan 0.000 0.448 72 V N 0.652 120.458 119.914 -0.181 0.000 2.317 72 V HA -0.333 3.787 4.120 -0.001 0.000 0.251 72 V C 2.849 178.815 176.094 -0.214 0.000 1.065 72 V CA 2.427 64.639 62.300 -0.146 0.000 1.049 72 V CB -1.431 30.347 31.823 -0.075 0.000 0.651 72 V HN 0.628 nan 8.190 nan 0.000 0.450 73 A N -0.333 122.237 122.820 -0.416 0.000 1.902 73 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 73 A C 2.409 179.652 177.584 -0.569 0.000 1.181 73 A CA 2.088 53.590 52.037 -0.892 0.000 0.623 73 A CB -0.604 17.381 19.000 -1.691 0.000 0.818 73 A HN 0.489 nan 8.150 nan 0.000 0.443 74 R N -0.497 119.776 120.500 -0.379 0.000 2.105 74 R HA -0.069 4.271 4.340 -0.001 0.000 0.239 74 R C 1.788 178.009 176.300 -0.132 0.000 1.135 74 R CA 1.485 57.453 56.100 -0.219 0.000 0.967 74 R CB -0.333 29.864 30.300 -0.172 0.000 0.861 74 R HN 0.563 nan 8.270 nan 0.000 0.442 75 L N -0.931 120.214 121.223 -0.130 0.000 2.240 75 L HA -0.111 4.228 4.340 -0.001 0.000 0.211 75 L C 2.341 179.220 176.870 0.015 0.000 1.106 75 L CA 0.354 55.159 54.840 -0.059 0.000 0.793 75 L CB -0.078 41.941 42.059 -0.067 0.000 0.927 75 L HN 0.315 nan 8.230 nan 0.000 0.446 76 C N -1.108 118.201 119.300 0.014 0.000 2.467 76 C HA -0.041 4.418 4.460 -0.001 0.000 0.279 76 C C 2.721 177.864 174.990 0.254 0.000 1.347 76 C CA 0.111 59.231 59.018 0.169 0.000 1.748 76 C CB -0.219 27.609 27.740 0.147 0.000 1.977 76 C HN 0.311 nan 8.230 nan 0.000 0.501 77 V N 0.676 120.668 119.914 0.131 0.000 2.667 77 V HA -0.136 3.984 4.120 -0.001 0.000 0.252 77 V C 2.347 178.517 176.094 0.127 0.000 1.065 77 V CA 1.827 64.236 62.300 0.181 0.000 1.083 77 V CB -0.565 31.319 31.823 0.101 0.000 0.692 77 V HN 0.515 nan 8.190 nan 0.000 0.468 78 E N 0.112 120.357 120.200 0.075 0.000 2.152 78 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 78 E C 2.041 178.686 176.600 0.075 0.000 0.983 78 E CA 1.142 57.575 56.400 0.055 0.000 0.818 78 E CB 0.064 29.777 29.700 0.023 0.000 0.758 78 E HN 0.649 nan 8.360 nan 0.000 0.467 79 E N 0.147 120.410 120.200 0.104 0.000 1.998 79 E HA -0.060 4.289 4.350 -0.001 0.000 0.195 79 E C 0.161 176.826 176.600 0.108 0.000 0.994 79 E CA 0.238 56.702 56.400 0.106 0.000 0.835 79 E CB -0.208 29.574 29.700 0.137 0.000 0.786 79 E HN 0.115 nan 8.360 nan 0.000 0.467 80 L N 2.461 123.778 121.223 0.158 0.000 2.841 80 L HA -0.064 4.275 4.340 -0.001 0.000 0.282 80 L C -0.008 176.921 176.870 0.099 0.000 1.130 80 L CA 0.899 55.817 54.840 0.131 0.000 0.996 80 L CB -0.820 41.377 42.059 0.229 0.000 1.364 80 L HN 0.341 nan 8.230 nan 0.000 0.466 81 G N 3.963 112.800 108.800 0.062 0.000 2.369 81 G HA2 0.017 3.976 3.960 -0.001 0.000 0.287 81 G HA3 0.017 3.976 3.960 -0.001 0.000 0.287 81 G C 1.086 176.024 174.900 0.063 0.000 1.009 81 G CA 0.251 45.384 45.100 0.054 0.000 1.393 81 G HN 0.945 nan 8.290 nan 0.000 0.432 82 T N 0.018 114.614 114.554 0.070 0.000 2.572 82 T HA 0.095 4.444 4.350 -0.001 0.000 0.207 82 T C 1.310 176.051 174.700 0.067 0.000 1.019 82 T CA 0.790 62.932 62.100 0.071 0.000 3.827 82 T CB -0.690 68.214 68.868 0.060 0.000 0.640 82 T HN 1.360 nan 8.240 nan 0.000 0.228 83 S N 0.453 116.201 115.700 0.080 0.000 1.962 83 S HA 0.005 4.474 4.470 -0.001 0.000 0.193 83 S C 0.252 174.938 174.600 0.143 0.000 0.756 83 S CA -0.054 58.205 58.200 0.099 0.000 1.439 83 S CB -0.927 62.324 63.200 0.084 0.000 0.887 83 S HN 0.594 nan 8.310 nan 0.000 0.347 84 N N 3.922 122.673 118.700 0.084 0.000 2.257 84 N HA -0.077 4.663 4.740 -0.001 0.000 0.289 84 N C 1.149 176.670 175.510 0.018 0.000 1.348 84 N CA 0.778 53.835 53.050 0.012 0.000 1.054 84 N CB -0.124 38.358 38.487 -0.009 0.000 1.478 84 N HN 0.658 nan 8.380 nan 0.000 0.486 85 H N -0.021 119.059 119.070 0.016 0.000 2.559 85 H HA 0.045 4.600 4.556 -0.001 0.000 0.273 85 H C -0.502 174.832 175.328 0.010 0.000 1.000 85 H CA 0.158 56.216 56.048 0.017 0.000 1.195 85 H CB -0.053 29.718 29.762 0.015 0.000 1.368 85 H HN 0.462 nan 8.280 nan 0.000 0.592 86 D N 1.942 122.196 120.400 -0.243 0.000 2.348 86 D HA 0.161 4.801 4.640 -0.001 0.000 0.249 86 D C 0.707 176.953 176.300 -0.090 0.000 1.110 86 D CA -0.752 53.149 54.000 -0.166 0.000 0.967 86 D CB 1.943 42.608 40.800 -0.225 0.000 1.139 86 D HN 0.197 nan 8.370 nan 0.000 0.466 87 L N 0.210 121.388 121.223 -0.074 0.000 2.453 87 L HA 0.292 4.632 4.340 -0.001 0.000 0.272 87 L C -0.560 176.234 176.870 -0.126 0.000 1.182 87 L CA 0.050 54.849 54.840 -0.067 0.000 0.858 87 L CB 0.720 42.746 42.059 -0.055 0.000 1.120 87 L HN 0.108 nan 8.230 nan 0.000 0.474 88 V N 5.645 125.465 119.914 -0.156 0.000 2.735 88 V HA 0.642 4.762 4.120 -0.001 0.000 0.310 88 V C -0.744 175.114 176.094 -0.394 0.000 1.061 88 V CA -0.572 61.538 62.300 -0.317 0.000 0.913 88 V CB 2.367 33.937 31.823 -0.421 0.000 1.005 88 V HN 0.725 nan 8.190 nan 0.000 0.428 89 V N 7.132 126.777 119.914 -0.448 0.000 2.347 89 V HA 0.514 4.634 4.120 -0.001 0.000 0.280 89 V C -0.578 175.221 176.094 -0.490 0.000 1.021 89 V CA -0.364 61.723 62.300 -0.354 0.000 0.847 89 V CB 0.986 32.663 31.823 -0.243 0.000 0.990 89 V HN 0.691 nan 8.190 nan 0.000 0.444 90 F N 3.261 123.125 119.950 -0.144 0.000 2.420 90 F HA 0.637 5.163 4.527 -0.001 0.000 0.342 90 F C 0.100 175.879 175.800 -0.036 0.000 1.113 90 F CA -0.709 57.212 58.000 -0.132 0.000 1.059 90 F CB 1.645 40.432 39.000 -0.355 0.000 1.128 90 F HN 0.597 nan 8.300 nan 0.000 0.475 91 D N 1.719 122.241 120.400 0.202 0.000 2.936 91 D HA 0.567 5.206 4.640 -0.001 0.000 0.238 91 D C -0.825 175.577 176.300 0.170 0.000 1.248 91 D CA -0.404 53.695 54.000 0.165 0.000 0.903 91 D CB 1.736 42.606 40.800 0.116 0.000 1.544 91 D HN 0.717 nan 8.370 nan 0.000 0.543 92 G N 1.641 110.538 108.800 0.161 0.000 2.643 92 G HA2 0.526 4.486 3.960 -0.001 0.000 0.305 92 G HA3 0.526 4.486 3.960 -0.001 0.000 0.305 92 G C -0.506 174.487 174.900 0.155 0.000 1.387 92 G CA -0.730 44.466 45.100 0.159 0.000 0.982 92 G HN 0.457 nan 8.290 nan 0.000 0.501 93 V N 2.478 122.494 119.914 0.169 0.000 2.843 93 V HA 0.174 4.294 4.120 -0.001 0.000 0.305 93 V C 0.984 177.145 176.094 0.113 0.000 1.065 93 V CA -0.218 62.180 62.300 0.164 0.000 1.116 93 V CB 1.165 33.104 31.823 0.193 0.000 0.968 93 V HN 0.817 nan 8.190 nan 0.000 0.487 94 R N 1.574 122.126 120.500 0.086 0.000 2.287 94 R HA 0.206 4.545 4.340 -0.001 0.000 0.197 94 R C 0.548 176.877 176.300 0.047 0.000 0.900 94 R CA 0.566 56.703 56.100 0.062 0.000 1.052 94 R CB 0.304 30.633 30.300 0.049 0.000 1.117 94 R HN 0.784 nan 8.270 nan 0.000 0.568 95 S N -0.453 115.271 115.700 0.040 0.000 2.549 95 S HA 0.398 4.867 4.470 -0.001 0.000 0.280 95 S C 0.878 175.494 174.600 0.026 0.000 1.109 95 S CA -0.811 57.403 58.200 0.024 0.000 0.905 95 S CB 1.978 65.180 63.200 0.002 0.000 1.081 95 S HN 0.011 nan 8.310 nan 0.000 0.477 96 L N 1.501 122.737 121.223 0.022 0.000 2.261 96 L HA -0.104 4.235 4.340 -0.001 0.000 0.216 96 L C 2.930 179.802 176.870 0.003 0.000 1.114 96 L CA 1.528 56.381 54.840 0.021 0.000 0.777 96 L CB -0.927 41.142 42.059 0.016 0.000 0.910 96 L HN 0.982 nan 8.230 nan 0.000 0.440 97 A N 0.074 122.886 122.820 -0.014 0.000 1.908 97 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 97 A C 2.173 179.713 177.584 -0.074 0.000 1.181 97 A CA 1.929 53.943 52.037 -0.039 0.000 0.627 97 A CB -0.348 18.627 19.000 -0.042 0.000 0.818 97 A HN 0.460 nan 8.150 nan 0.000 0.445 98 E N -0.756 119.396 120.200 -0.080 0.000 2.112 98 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 98 E C 1.988 178.531 176.600 -0.094 0.000 0.979 98 E CA 0.819 57.116 56.400 -0.172 0.000 0.814 98 E CB -0.120 29.503 29.700 -0.128 0.000 0.762 98 E HN 0.370 nan 8.360 nan 0.000 0.460 99 V N 1.635 121.590 119.914 0.070 0.000 2.255 99 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 99 V C 2.660 178.804 176.094 0.083 0.000 1.051 99 V CA 2.559 64.952 62.300 0.155 0.000 1.018 99 V CB -1.170 30.720 31.823 0.110 0.000 0.641 99 V HN 0.496 nan 8.190 nan 0.000 0.445 100 E N -0.182 120.027 120.200 0.014 0.000 2.065 100 E HA -0.363 3.986 4.350 -0.001 0.000 0.201 100 E C 2.070 178.649 176.600 -0.035 0.000 1.016 100 E CA 1.851 58.245 56.400 -0.009 0.000 0.818 100 E CB -0.776 28.910 29.700 -0.024 0.000 0.749 100 E HN 0.681 nan 8.360 nan 0.000 0.453 101 E N -0.571 119.561 120.200 -0.113 0.000 2.049 101 E HA -0.140 4.210 4.350 -0.001 0.000 0.198 101 E C 1.993 178.495 176.600 -0.163 0.000 1.007 101 E CA 1.355 57.640 56.400 -0.192 0.000 0.809 101 E CB -0.524 28.967 29.700 -0.348 0.000 0.749 101 E HN 0.603 nan 8.360 nan 0.000 0.450 102 F N 1.217 121.115 119.950 -0.087 0.000 2.095 102 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 102 F C 2.524 178.304 175.800 -0.033 0.000 1.104 102 F CA 1.336 59.283 58.000 -0.089 0.000 1.232 102 F CB -0.562 38.377 39.000 -0.103 0.000 0.987 102 F HN -0.018 nan 8.300 nan 0.000 0.475 103 K N 0.031 120.528 120.400 0.161 0.000 2.009 103 K HA -0.236 4.084 4.320 -0.001 0.000 0.210 103 K C 2.037 178.669 176.600 0.053 0.000 1.049 103 K CA 1.884 58.222 56.287 0.084 0.000 0.929 103 K CB -0.272 32.255 32.500 0.046 0.000 0.714 103 K HN 0.182 nan 8.250 nan 0.000 0.440 104 R N 0.659 121.175 120.500 0.027 0.000 2.341 104 R HA -0.069 4.270 4.340 -0.001 0.000 0.213 104 R C 1.214 177.525 176.300 0.019 0.000 1.082 104 R CA 1.255 57.361 56.100 0.011 0.000 1.017 104 R CB -0.057 30.236 30.300 -0.011 0.000 0.860 104 R HN 0.201 nan 8.270 nan 0.000 0.473 105 L N -0.834 120.414 121.223 0.042 0.000 2.685 105 L HA 0.251 4.591 4.340 -0.001 0.000 0.235 105 L C 1.181 178.105 176.870 0.090 0.000 1.070 105 L CA -0.004 54.869 54.840 0.055 0.000 0.888 105 L CB 0.421 42.505 42.059 0.042 0.000 1.203 105 L HN 0.141 nan 8.230 nan 0.000 0.499 106 L N -0.826 120.467 121.223 0.116 0.000 2.966 106 L HA 0.524 4.863 4.340 -0.001 0.000 0.262 106 L C 0.903 177.824 176.870 0.084 0.000 1.165 106 L CA 0.077 54.990 54.840 0.121 0.000 0.978 106 L CB 0.407 42.573 42.059 0.178 0.000 1.337 106 L HN 0.220 nan 8.230 nan 0.000 0.563 107 G N 0.806 109.644 108.800 0.062 0.000 2.660 107 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.215 107 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.215 107 G C 0.266 175.175 174.900 0.014 0.000 1.345 107 G CA 0.162 45.284 45.100 0.036 0.000 0.877 107 G HN 0.181 nan 8.290 nan 0.000 0.549 108 D N -0.615 119.784 120.400 -0.003 0.000 2.088 108 D HA 0.137 4.777 4.640 -0.001 0.000 0.191 108 D C 2.241 178.483 176.300 -0.097 0.000 0.992 108 D CA 2.954 56.932 54.000 -0.038 0.000 0.831 108 D CB -0.833 39.951 40.800 -0.026 0.000 0.973 108 D HN 2.060 nan 8.370 nan 0.000 0.447 109 S N -0.213 115.442 115.700 -0.074 0.000 3.232 109 S HA 0.398 4.868 4.470 -0.001 0.000 0.298 109 S C -0.360 174.127 174.600 -0.189 0.000 1.159 109 S CA -0.411 57.706 58.200 -0.138 0.000 1.240 109 S CB -0.061 63.176 63.200 0.062 0.000 1.584 109 S HN 0.447 nan 8.310 nan 0.000 0.558 110 V N 3.800 123.451 119.914 -0.438 0.000 2.686 110 V HA 0.482 4.601 4.120 -0.001 0.000 0.306 110 V C -1.358 174.473 176.094 -0.439 0.000 1.065 110 V CA -0.849 61.308 62.300 -0.239 0.000 0.894 110 V CB 1.733 33.512 31.823 -0.074 0.000 1.004 110 V HN 0.769 nan 8.190 nan 0.000 0.424 111 Y N 4.379 124.729 120.300 0.084 0.000 2.346 111 Y HA 0.585 5.135 4.550 -0.001 0.000 0.332 111 Y C 0.077 176.049 175.900 0.120 0.000 0.985 111 Y CA -0.645 57.524 58.100 0.114 0.000 1.112 111 Y CB 1.856 40.403 38.460 0.145 0.000 1.170 111 Y HN 0.438 nan 8.280 nan 0.000 0.447 112 I N 5.107 125.824 120.570 0.245 0.000 2.301 112 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 112 I C -0.567 175.690 176.117 0.233 0.000 1.046 112 I CA -0.556 60.863 61.300 0.197 0.000 1.282 112 I CB 0.359 38.437 38.000 0.131 0.000 1.409 112 I HN 0.290 nan 8.210 nan 0.000 0.484 113 V N 5.536 125.587 119.914 0.229 0.000 2.732 113 V HA 0.813 4.933 4.120 -0.001 0.000 0.310 113 V C 0.217 176.382 176.094 0.118 0.000 1.053 113 V CA -0.629 61.783 62.300 0.186 0.000 0.957 113 V CB 1.667 33.576 31.823 0.144 0.000 1.018 113 V HN 0.814 nan 8.190 nan 0.000 0.452 114 A N 2.766 125.626 122.820 0.066 0.000 2.422 114 A HA 0.828 5.147 4.320 -0.001 0.000 0.302 114 A C -1.049 176.557 177.584 0.038 0.000 1.041 114 A CA -0.556 51.520 52.037 0.065 0.000 0.708 114 A CB 1.841 20.889 19.000 0.080 0.000 1.257 114 A HN 0.691 nan 8.150 nan 0.000 0.414 115 V N 2.281 122.231 119.914 0.059 0.000 2.407 115 V HA 0.348 4.467 4.120 -0.001 0.000 0.278 115 V C -0.051 176.089 176.094 0.077 0.000 1.037 115 V CA -0.355 61.992 62.300 0.077 0.000 0.900 115 V CB 0.957 32.848 31.823 0.114 0.000 0.983 115 V HN 0.962 nan 8.190 nan 0.000 0.459 116 H N 2.684 121.748 119.070 -0.011 0.000 2.458 116 H HA 0.688 5.244 4.556 -0.001 0.000 0.330 116 H C -0.392 174.893 175.328 -0.073 0.000 1.111 116 H CA 0.135 56.162 56.048 -0.035 0.000 1.245 116 H CB 1.430 31.178 29.762 -0.022 0.000 1.456 116 H HN 0.706 nan 8.280 nan 0.000 0.488 117 S N 5.567 120.848 115.700 -0.697 0.000 2.575 117 S HA 0.283 4.752 4.470 -0.001 0.000 0.278 117 S C -2.779 171.405 174.600 -0.692 0.000 1.139 117 S CA -1.174 56.707 58.200 -0.532 0.000 0.954 117 S CB 1.763 64.770 63.200 -0.321 0.000 1.054 117 S HN 0.603 nan 8.310 nan 0.000 0.483 118 P HA 0.080 nan 4.420 nan 0.000 0.265 118 P C -1.969 175.179 177.300 -0.253 0.000 1.187 118 P CA -0.761 62.224 63.100 -0.191 0.000 0.766 118 P CB 0.131 31.805 31.700 -0.044 0.000 0.820 119 P HA -0.288 nan 4.420 nan 0.000 0.216 119 P C 1.647 178.732 177.300 -0.357 0.000 1.157 119 P CA 2.619 65.487 63.100 -0.386 0.000 0.880 119 P CB -0.358 31.300 31.700 -0.069 0.000 0.791 120 K N -0.177 120.213 120.400 -0.016 0.000 2.032 120 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 120 K C 1.949 178.556 176.600 0.011 0.000 1.048 120 K CA 1.962 58.308 56.287 0.099 0.000 0.927 120 K CB -1.882 30.668 32.500 0.083 0.000 0.712 120 K HN 0.006 nan 8.250 nan 0.000 0.441 121 I N 1.363 121.894 120.570 -0.065 0.000 2.069 121 I HA -0.275 3.894 4.170 -0.001 0.000 0.237 121 I C 2.612 178.648 176.117 -0.135 0.000 1.053 121 I CA 1.635 62.882 61.300 -0.088 0.000 1.311 121 I CB -1.125 36.807 38.000 -0.113 0.000 1.030 121 I HN 0.397 nan 8.210 nan 0.000 0.398 122 R N -0.428 119.912 120.500 -0.267 0.000 2.133 122 R HA -0.238 4.101 4.340 -0.001 0.000 0.247 122 R C 2.313 178.478 176.300 -0.225 0.000 1.151 122 R CA 1.795 57.702 56.100 -0.322 0.000 0.971 122 R CB -0.482 29.515 30.300 -0.505 0.000 0.866 122 R HN 0.398 nan 8.270 nan 0.000 0.447 123 Y N 0.368 120.647 120.300 -0.036 0.000 2.176 123 Y HA -0.064 4.485 4.550 -0.001 0.000 0.291 123 Y C 2.394 178.282 175.900 -0.021 0.000 1.122 123 Y CA 0.664 58.750 58.100 -0.023 0.000 1.128 123 Y CB -0.623 37.827 38.460 -0.017 0.000 1.005 123 Y HN -0.087 nan 8.280 nan 0.000 0.509 124 K N 0.708 121.189 120.400 0.136 0.000 2.107 124 K HA -0.315 4.005 4.320 -0.001 0.000 0.211 124 K C 2.344 178.966 176.600 0.037 0.000 1.049 124 K CA 1.919 58.246 56.287 0.067 0.000 0.927 124 K CB -0.121 32.402 32.500 0.039 0.000 0.714 124 K HN 0.194 nan 8.250 nan 0.000 0.452 125 R N 0.205 120.714 120.500 0.015 0.000 2.096 125 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 125 R C 2.409 178.717 176.300 0.013 0.000 1.134 125 R CA 2.256 58.353 56.100 -0.004 0.000 0.917 125 R CB -0.302 29.975 30.300 -0.039 0.000 0.832 125 R HN 0.218 nan 8.270 nan 0.000 0.430 126 M N 0.216 119.832 119.600 0.027 0.000 2.143 126 M HA -0.243 4.236 4.480 -0.001 0.000 0.258 126 M C 2.221 178.547 176.300 0.043 0.000 1.071 126 M CA 1.692 57.017 55.300 0.041 0.000 1.088 126 M CB -0.303 32.340 32.600 0.072 0.000 1.360 126 M HN 0.283 nan 8.290 nan 0.000 0.404 127 I N -0.652 119.949 120.570 0.052 0.000 2.142 127 I HA -0.218 3.951 4.170 -0.001 0.000 0.240 127 I C 1.258 177.387 176.117 0.021 0.000 1.078 127 I CA 1.000 62.322 61.300 0.036 0.000 1.343 127 I CB -0.306 37.715 38.000 0.036 0.000 1.046 127 I HN 0.274 nan 8.210 nan 0.000 0.405 138 I N 2.245 122.752 120.570 -0.104 0.000 2.182 138 I HA -0.340 3.830 4.170 -0.001 0.000 0.248 138 I C 2.388 178.367 176.117 -0.230 0.000 1.073 138 I CA 2.175 63.352 61.300 -0.204 0.000 1.335 138 I CB -0.873 37.008 38.000 -0.199 0.000 1.031 138 I HN 0.336 nan 8.210 nan 0.000 0.420 139 S N 1.244 116.860 115.700 -0.139 0.000 2.359 139 S HA -0.330 4.140 4.470 -0.001 0.000 0.222 139 S C 2.247 176.796 174.600 -0.084 0.000 1.038 139 S CA 2.017 60.154 58.200 -0.104 0.000 1.051 139 S CB -1.251 61.912 63.200 -0.062 0.000 0.944 139 S HN 0.574 nan 8.310 nan 0.000 0.433 140 E N 1.692 121.857 120.200 -0.057 0.000 2.114 140 E HA -0.104 4.245 4.350 -0.001 0.000 0.199 140 E C 2.150 178.742 176.600 -0.014 0.000 1.008 140 E CA 1.739 58.124 56.400 -0.025 0.000 0.810 140 E CB -1.298 28.395 29.700 -0.012 0.000 0.739 140 E HN 0.721 nan 8.360 nan 0.000 0.456 141 L N -0.552 120.646 121.223 -0.041 0.000 2.141 141 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 141 L C 2.779 179.696 176.870 0.079 0.000 1.094 141 L CA 1.143 56.003 54.840 0.034 0.000 0.763 141 L CB -0.320 41.766 42.059 0.043 0.000 0.908 141 L HN 0.347 nan 8.230 nan 0.000 0.437 142 I N -0.882 119.639 120.570 -0.082 0.000 2.439 142 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 142 I C 2.559 178.702 176.117 0.044 0.000 1.139 142 I CA 0.914 62.212 61.300 -0.003 0.000 1.438 142 I CB -0.386 37.554 38.000 -0.098 0.000 1.085 142 I HN 0.138 nan 8.210 nan 0.000 0.427 143 R N 1.027 121.538 120.500 0.018 0.000 2.096 143 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 143 R C 2.737 179.065 176.300 0.046 0.000 1.127 143 R CA 1.560 57.677 56.100 0.027 0.000 0.968 143 R CB -0.681 29.628 30.300 0.015 0.000 0.861 143 R HN 0.400 nan 8.270 nan 0.000 0.440 144 R N 1.568 122.104 120.500 0.060 0.000 2.189 144 R HA -0.095 4.245 4.340 -0.001 0.000 0.223 144 R C 1.417 177.763 176.300 0.078 0.000 1.092 144 R CA 1.746 57.888 56.100 0.069 0.000 0.989 144 R CB -0.795 29.550 30.300 0.076 0.000 0.876 144 R HN 0.224 nan 8.270 nan 0.000 0.457 145 D N -0.145 120.315 120.400 0.100 0.000 2.144 145 D HA 0.001 4.640 4.640 -0.001 0.000 0.207 145 D C 2.678 179.017 176.300 0.065 0.000 0.970 145 D CA 2.005 56.059 54.000 0.089 0.000 0.853 145 D CB -0.508 40.369 40.800 0.128 0.000 1.007 145 D HN 0.476 nan 8.370 nan 0.000 0.469 146 R N 1.503 122.040 120.500 0.062 0.000 2.134 146 R HA -0.254 4.086 4.340 -0.001 0.000 0.248 146 R C 2.147 178.470 176.300 0.039 0.000 1.143 146 R CA 2.292 58.419 56.100 0.045 0.000 0.957 146 R CB -1.673 28.649 30.300 0.036 0.000 0.867 146 R HN 0.404 nan 8.270 nan 0.000 0.441 147 E N -0.754 119.470 120.200 0.040 0.000 2.031 147 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 147 E C 2.290 178.912 176.600 0.036 0.000 0.994 147 E CA 1.262 57.684 56.400 0.036 0.000 0.800 147 E CB -0.139 29.584 29.700 0.039 0.000 0.752 147 E HN 0.688 nan 8.360 nan 0.000 0.447 148 E N 0.727 120.952 120.200 0.042 0.000 2.070 148 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 148 E C 1.933 178.554 176.600 0.036 0.000 1.004 148 E CA 1.159 57.583 56.400 0.040 0.000 0.805 148 E CB -0.156 29.570 29.700 0.043 0.000 0.744 148 E HN 0.189 nan 8.360 nan 0.000 0.451 149 L N -0.432 120.812 121.223 0.036 0.000 2.141 149 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 149 L C 2.711 179.597 176.870 0.027 0.000 1.094 149 L CA 1.686 56.545 54.840 0.033 0.000 0.763 149 L CB -0.710 41.370 42.059 0.034 0.000 0.908 149 L HN 0.150 nan 8.230 nan 0.000 0.437 150 K N 0.559 120.974 120.400 0.025 0.000 2.442 150 K HA -0.024 4.296 4.320 -0.001 0.000 0.198 150 K C 1.654 178.263 176.600 0.016 0.000 1.044 150 K CA 1.226 57.525 56.287 0.019 0.000 0.948 150 K CB -0.899 31.612 32.500 0.018 0.000 0.762 150 K HN 0.387 nan 8.250 nan 0.000 0.472 151 L N -0.980 120.254 121.223 0.020 0.000 2.592 151 L HA 0.244 4.583 4.340 -0.001 0.000 0.227 151 L C 1.574 178.455 176.870 0.018 0.000 1.127 151 L CA 0.483 55.333 54.840 0.016 0.000 0.884 151 L CB 0.238 42.309 42.059 0.021 0.000 1.065 151 L HN 0.544 nan 8.230 nan 0.000 0.457 152 G N 0.535 109.348 108.800 0.021 0.000 2.137 152 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.237 152 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.237 152 G C 0.831 175.748 174.900 0.029 0.000 1.002 152 G CA 0.456 45.568 45.100 0.021 0.000 0.702 152 G HN 0.394 nan 8.290 nan 0.000 0.515 153 I N 0.476 121.066 120.570 0.034 0.000 2.361 153 I HA -0.004 4.166 4.170 -0.001 0.000 0.251 153 I C 2.630 178.773 176.117 0.043 0.000 1.133 153 I CA 2.208 63.534 61.300 0.043 0.000 1.413 153 I CB -0.299 37.728 38.000 0.046 0.000 1.073 153 I HN 0.267 nan 8.210 nan 0.000 0.424 154 G N 0.479 109.301 108.800 0.037 0.000 2.476 154 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 154 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 154 G C 1.399 176.318 174.900 0.032 0.000 1.164 154 G CA 1.172 46.294 45.100 0.036 0.000 0.768 154 G HN 0.540 nan 8.290 nan 0.000 0.560 155 E N -0.002 120.215 120.200 0.028 0.000 2.107 155 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 155 E C 2.689 179.306 176.600 0.028 0.000 0.982 155 E CA 0.696 57.109 56.400 0.023 0.000 0.809 155 E CB -0.136 29.575 29.700 0.018 0.000 0.756 155 E HN 0.312 nan 8.360 nan 0.000 0.459 156 V N 1.608 121.544 119.914 0.038 0.000 2.233 156 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 156 V C 2.282 178.405 176.094 0.049 0.000 1.050 156 V CA 1.841 64.171 62.300 0.049 0.000 1.010 156 V CB -0.492 31.369 31.823 0.063 0.000 0.637 156 V HN 0.213 nan 8.190 nan 0.000 0.444 157 I N 0.680 121.280 120.570 0.050 0.000 2.163 157 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 157 I C 2.689 178.824 176.117 0.030 0.000 1.085 157 I CA 1.714 63.044 61.300 0.050 0.000 1.347 157 I CB -0.766 37.272 38.000 0.063 0.000 1.044 157 I HN 0.266 nan 8.210 nan 0.000 0.408 158 A N 0.594 123.428 122.820 0.023 0.000 1.903 158 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 158 A C 2.139 179.724 177.584 0.003 0.000 1.191 158 A CA 1.898 53.941 52.037 0.009 0.000 0.638 158 A CB -0.475 18.530 19.000 0.009 0.000 0.823 158 A HN 0.381 nan 8.150 nan 0.000 0.451 159 M N -0.259 119.347 119.600 0.010 0.000 2.505 159 M HA 0.289 4.769 4.480 -0.001 0.000 0.230 159 M C 0.903 177.206 176.300 0.006 0.000 1.153 159 M CA -0.149 55.154 55.300 0.005 0.000 0.997 159 M CB -1.555 31.050 32.600 0.009 0.000 1.606 159 M HN 0.386 nan 8.290 nan 0.000 0.481 160 A N 1.144 123.972 122.820 0.013 0.000 2.531 160 A HA 0.062 4.382 4.320 -0.001 0.000 0.236 160 A C 0.637 178.204 177.584 -0.029 0.000 1.062 160 A CA 0.130 52.181 52.037 0.023 0.000 0.760 160 A CB 0.123 19.147 19.000 0.040 0.000 0.995 160 A HN 0.393 nan 8.150 nan 0.000 0.501 161 D N -0.132 120.256 120.400 -0.020 0.000 2.091 161 D HA 0.040 4.680 4.640 -0.001 0.000 0.199 161 D C -0.284 175.716 176.300 -0.500 0.000 0.980 161 D CA 1.912 55.786 54.000 -0.209 0.000 0.831 161 D CB -0.097 40.685 40.800 -0.031 0.000 0.987 161 D HN 0.647 nan 8.370 nan 0.000 0.460 162 Y N -0.689 119.633 120.300 0.036 0.000 2.446 162 Y HA 0.541 5.091 4.550 -0.000 0.000 0.345 162 Y C -0.316 175.571 175.900 -0.021 0.000 0.984 162 Y CA -0.912 57.184 58.100 -0.006 0.000 1.058 162 Y CB 1.844 40.285 38.460 -0.032 0.000 1.220 162 Y HN -0.241 nan 8.280 nan 0.000 0.455 163 I N 4.663 125.296 120.570 0.105 0.000 2.466 163 I HA 0.326 4.496 4.170 -0.001 0.000 0.279 163 I C -0.976 175.166 176.117 0.041 0.000 1.033 163 I CA -0.367 60.965 61.300 0.053 0.000 1.123 163 I CB 0.889 38.899 38.000 0.016 0.000 1.237 163 I HN 0.473 nan 8.210 nan 0.000 0.460 164 I N 5.144 125.718 120.570 0.007 0.000 2.371 164 I HA 0.126 4.296 4.170 -0.001 0.000 0.290 164 I C 0.986 177.161 176.117 0.097 0.000 1.028 164 I CA 0.029 61.331 61.300 0.004 0.000 1.345 164 I CB 1.394 39.315 38.000 -0.130 0.000 1.407 164 I HN 0.517 nan 8.210 nan 0.000 0.501 165 T N 3.136 117.756 114.554 0.110 0.000 2.922 165 T HA 0.248 4.598 4.350 -0.001 0.000 0.285 165 T C -0.064 174.712 174.700 0.128 0.000 1.005 165 T CA -0.701 61.482 62.100 0.139 0.000 1.061 165 T CB 1.062 70.001 68.868 0.117 0.000 1.007 165 T HN 0.520 nan 8.240 nan 0.000 0.502 166 N N 2.794 121.491 118.700 -0.005 0.000 2.904 166 N HA 0.296 5.035 4.740 -0.001 0.000 0.257 166 N C -1.242 174.176 175.510 -0.154 0.000 1.363 166 N CA -0.576 52.334 53.050 -0.232 0.000 0.856 166 N CB 0.346 38.461 38.487 -0.621 0.000 1.166 166 N HN 0.599 nan 8.380 nan 0.000 0.499 167 D N -0.605 119.766 120.400 -0.047 0.000 2.511 167 D HA 0.186 4.825 4.640 -0.001 0.000 0.276 167 D C 0.437 176.724 176.300 -0.022 0.000 1.220 167 D CA -0.272 53.710 54.000 -0.030 0.000 1.077 167 D CB 0.200 41.005 40.800 0.009 0.000 1.126 167 D HN 0.438 nan 8.370 nan 0.000 0.583 168 S N 0.358 116.057 115.700 -0.001 0.000 2.537 168 S HA -0.050 4.420 4.470 -0.001 0.000 0.280 168 S C 0.090 174.722 174.600 0.053 0.000 1.335 168 S CA -0.307 57.904 58.200 0.019 0.000 1.025 168 S CB -0.056 63.157 63.200 0.022 0.000 0.836 168 S HN 0.493 nan 8.310 nan 0.000 0.523 169 N N 0.149 118.898 118.700 0.081 0.000 3.118 169 N HA -0.171 4.568 4.740 -0.001 0.000 0.273 169 N C -0.413 175.222 175.510 0.209 0.000 1.781 169 N CA 0.554 53.680 53.050 0.126 0.000 1.752 169 N CB -1.374 37.169 38.487 0.093 0.000 0.755 169 N HN 0.751 nan 8.380 nan 0.000 0.493 170 Y N 1.383 121.754 120.300 0.118 0.000 2.274 170 Y HA -0.182 4.368 4.550 -0.001 0.000 0.290 170 Y C 2.205 178.206 175.900 0.168 0.000 1.145 170 Y CA 2.904 61.124 58.100 0.202 0.000 1.203 170 Y CB -0.109 38.437 38.460 0.143 0.000 0.984 170 Y HN 0.708 nan 8.280 nan 0.000 0.533 171 E N 0.366 120.678 120.200 0.186 0.000 2.038 171 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 171 E C 2.002 178.614 176.600 0.020 0.000 1.000 171 E CA 1.742 58.189 56.400 0.079 0.000 0.803 171 E CB -0.766 28.985 29.700 0.085 0.000 0.750 171 E HN 0.559 nan 8.360 nan 0.000 0.448 172 E N -1.010 119.225 120.200 0.057 0.000 2.107 172 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 172 E C 1.963 178.595 176.600 0.054 0.000 0.982 172 E CA 0.752 57.178 56.400 0.043 0.000 0.809 172 E CB -0.290 29.444 29.700 0.057 0.000 0.756 172 E HN 0.541 nan 8.360 nan 0.000 0.459 173 F N 2.359 122.252 119.950 -0.095 0.000 2.095 173 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 173 F C 2.508 178.180 175.800 -0.212 0.000 1.104 173 F CA 2.482 60.398 58.000 -0.141 0.000 1.232 173 F CB -0.690 38.229 39.000 -0.135 0.000 0.987 173 F HN -0.058 nan 8.300 nan 0.000 0.475 174 K N 0.565 120.691 120.400 -0.457 0.000 2.032 174 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 174 K C 2.318 178.738 176.600 -0.301 0.000 1.048 174 K CA 2.515 58.497 56.287 -0.508 0.000 0.927 174 K CB -1.901 30.343 32.500 -0.427 0.000 0.712 174 K HN 0.488 nan 8.250 nan 0.000 0.441 175 R N 0.137 120.528 120.500 -0.182 0.000 2.091 175 R HA -0.063 4.276 4.340 -0.001 0.000 0.238 175 R C 2.788 179.010 176.300 -0.130 0.000 1.136 175 R CA 2.466 58.495 56.100 -0.119 0.000 0.959 175 R CB -1.758 28.502 30.300 -0.066 0.000 0.856 175 R HN 0.816 nan 8.270 nan 0.000 0.437 176 R N -0.287 120.125 120.500 -0.146 0.000 2.115 176 R HA 0.016 4.355 4.340 -0.001 0.000 0.230 176 R C 2.602 178.772 176.300 -0.217 0.000 1.111 176 R CA 1.490 57.504 56.100 -0.143 0.000 0.976 176 R CB -1.849 28.398 30.300 -0.088 0.000 0.870 176 R HN 0.702 nan 8.270 nan 0.000 0.445 177 C N -0.339 118.775 119.300 -0.310 0.000 2.453 177 C HA 0.054 4.513 4.460 -0.001 0.000 0.277 177 C C 3.397 178.340 174.990 -0.078 0.000 1.262 177 C CA 1.287 60.162 59.018 -0.238 0.000 1.718 177 C CB -0.495 27.108 27.740 -0.228 0.000 2.031 177 C HN 0.787 nan 8.230 nan 0.000 0.480 178 E N 0.920 121.050 120.200 -0.116 0.000 2.038 178 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 178 E C 2.010 178.543 176.600 -0.113 0.000 1.000 178 E CA 2.537 58.877 56.400 -0.100 0.000 0.803 178 E CB -1.253 28.388 29.700 -0.098 0.000 0.750 178 E HN 0.777 nan 8.360 nan 0.000 0.448 179 E N 0.197 120.325 120.200 -0.119 0.000 2.086 179 E HA -0.185 4.164 4.350 -0.001 0.000 0.205 179 E C 2.494 178.986 176.600 -0.181 0.000 1.027 179 E CA 2.241 58.568 56.400 -0.120 0.000 0.830 179 E CB -1.325 28.317 29.700 -0.098 0.000 0.751 179 E HN 0.504 nan 8.360 nan 0.000 0.456 180 V N 1.540 121.309 119.914 -0.241 0.000 2.244 180 V HA -0.246 3.873 4.120 -0.001 0.000 0.244 180 V C 3.129 178.992 176.094 -0.385 0.000 1.042 180 V CA 2.797 64.829 62.300 -0.446 0.000 1.006 180 V CB -1.076 30.465 31.823 -0.470 0.000 0.641 180 V HN 0.870 nan 8.190 nan 0.000 0.446 181 T N -0.540 113.905 114.554 -0.181 0.000 2.620 181 T HA -0.359 3.991 4.350 -0.001 0.000 0.267 181 T C 1.462 176.052 174.700 -0.183 0.000 1.044 181 T CA 2.466 64.484 62.100 -0.136 0.000 1.161 181 T CB -0.852 67.970 68.868 -0.076 0.000 0.862 181 T HN 0.477 nan 8.240 nan 0.000 0.438 182 D N 1.620 121.926 120.400 -0.158 0.000 2.097 182 D HA 0.050 4.689 4.640 -0.001 0.000 0.195 182 D C 2.923 179.133 176.300 -0.151 0.000 0.989 182 D CA 2.174 56.094 54.000 -0.133 0.000 0.827 182 D CB -0.643 40.096 40.800 -0.102 0.000 0.966 182 D HN 0.619 nan 8.370 nan 0.000 0.456 183 R N 0.865 121.254 120.500 -0.184 0.000 2.112 183 R HA -0.152 4.188 4.340 -0.001 0.000 0.242 183 R C 2.454 178.622 176.300 -0.221 0.000 1.137 183 R CA 1.806 57.800 56.100 -0.177 0.000 0.944 183 R CB -1.590 28.579 30.300 -0.219 0.000 0.857 183 R HN 0.231 nan 8.270 nan 0.000 0.435 184 V N 0.802 120.501 119.914 -0.358 0.000 2.295 184 V HA -0.010 4.109 4.120 -0.001 0.000 0.246 184 V C 1.561 177.436 176.094 -0.364 0.000 1.049 184 V CA 1.423 63.443 62.300 -0.467 0.000 1.024 184 V CB -0.329 31.180 31.823 -0.524 0.000 0.648 184 V HN 0.521 nan 8.190 nan 0.000 0.447 185 L N 0.000 121.085 121.223 -0.230 0.000 2.949 185 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 185 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 185 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502