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 1uay_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERSALVTGG ASGLGRAAAL ALKARGYRVV VLDLRREGED LIYVEGDVTR DATA SEQUENCE EEDVRRAVAR AQEEAPLFAV VSAAGVGLAE KILGKEGPHG LESFRRVLEV DATA SEQUENCE NLLGTFNVLR LAAWAMRENP PDAEGQRGVI VNTASVAAFE GQIGQAAYAA DATA SEQUENCE SKGGVVALTL PAARELAGWG IRVVTVAPGL FDTPLXXXXP EKAKASLAAQ DATA SEQUENCE VPFPPRLGRP EEYAALVLHI LENPMLNGEV VRLDGALRMA PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 E N 2.756 122.885 120.200 -0.117 0.000 2.392 2 E HA 0.519 4.869 4.350 -0.001 0.000 0.264 2 E C -1.073 175.461 176.600 -0.110 0.000 1.024 2 E CA -0.534 55.784 56.400 -0.137 0.000 0.903 2 E CB 0.969 30.616 29.700 -0.088 0.000 0.963 2 E HN 0.598 nan 8.360 nan 0.000 0.432 3 R N 1.623 122.039 120.500 -0.140 0.000 2.892 3 R HA 0.392 4.732 4.340 -0.001 0.000 0.265 3 R C -0.451 175.941 176.300 0.154 0.000 1.025 3 R CA -0.879 55.225 56.100 0.007 0.000 0.982 3 R CB 1.823 32.131 30.300 0.012 0.000 1.185 3 R HN 0.857 nan 8.270 nan 0.000 0.484 4 S N -0.413 115.409 115.700 0.203 0.000 2.722 4 S HA 0.879 5.349 4.470 -0.001 0.000 0.292 4 S C -0.423 174.320 174.600 0.238 0.000 1.135 4 S CA -0.691 57.629 58.200 0.199 0.000 1.003 4 S CB 1.994 65.254 63.200 0.100 0.000 1.067 4 S HN 0.711 nan 8.310 nan 0.000 0.546 5 A N 0.382 123.274 122.820 0.120 0.000 2.475 5 A HA 0.758 5.078 4.320 -0.001 0.000 0.301 5 A C -1.494 176.070 177.584 -0.033 0.000 1.059 5 A CA -0.734 51.296 52.037 -0.012 0.000 0.710 5 A CB 1.498 20.394 19.000 -0.172 0.000 1.288 5 A HN 1.089 nan 8.150 nan 0.000 0.408 6 L N 2.122 123.310 121.223 -0.058 0.000 2.349 6 L HA 0.755 5.094 4.340 -0.001 0.000 0.278 6 L C -1.428 175.406 176.870 -0.060 0.000 0.996 6 L CA -0.357 54.452 54.840 -0.051 0.000 0.825 6 L CB 1.817 43.851 42.059 -0.041 0.000 1.243 6 L HN 0.423 nan 8.230 nan 0.000 0.412 7 V N 3.764 123.647 119.914 -0.051 0.000 2.407 7 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 7 V C 0.220 176.305 176.094 -0.015 0.000 1.018 7 V CA -0.327 61.952 62.300 -0.034 0.000 0.842 7 V CB 1.769 33.573 31.823 -0.031 0.000 0.996 7 V HN 0.878 nan 8.190 nan 0.000 0.426 8 T N 0.892 115.441 114.554 -0.008 0.000 2.909 8 T HA 0.580 4.930 4.350 -0.001 0.000 0.289 8 T C 1.093 175.798 174.700 0.009 0.000 1.005 8 T CA 0.425 62.526 62.100 0.001 0.000 1.084 8 T CB 1.454 70.318 68.868 -0.006 0.000 0.975 8 T HN 1.906 nan 8.240 nan 0.000 0.509 9 G N 1.234 110.045 108.800 0.017 0.000 2.143 9 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.248 9 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.248 9 G C 0.945 175.862 174.900 0.029 0.000 0.991 9 G CA 0.179 45.287 45.100 0.015 0.000 0.689 9 G HN 1.470 nan 8.290 nan 0.000 0.522 10 G N -0.175 108.656 108.800 0.052 0.000 2.776 10 G HA2 0.362 4.322 3.960 -0.001 0.000 0.209 10 G HA3 0.362 4.322 3.960 -0.001 0.000 0.209 10 G C 1.582 176.567 174.900 0.141 0.000 1.145 10 G CA 1.657 46.800 45.100 0.072 0.000 0.791 10 G HN 1.484 nan 8.290 nan 0.000 0.530 11 A N -0.084 122.820 122.820 0.139 0.000 2.119 11 A HA 0.460 4.779 4.320 -0.001 0.000 0.216 11 A C 1.482 179.110 177.584 0.073 0.000 1.152 11 A CA 1.262 53.380 52.037 0.135 0.000 0.708 11 A CB -0.052 18.985 19.000 0.061 0.000 0.805 11 A HN 0.877 nan 8.150 nan 0.000 0.460 12 S N -4.483 111.246 115.700 0.048 0.000 2.643 12 S HA 0.598 5.068 4.470 -0.001 0.000 0.270 12 S C 0.685 175.288 174.600 0.005 0.000 1.166 12 S CA 0.252 58.467 58.200 0.025 0.000 0.815 12 S CB 0.583 63.788 63.200 0.009 0.000 1.139 12 S HN 1.965 nan 8.310 nan 0.000 0.472 13 G N 1.101 109.901 108.800 -0.000 0.000 2.652 13 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.318 13 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.318 13 G C 0.846 175.713 174.900 -0.055 0.000 1.295 13 G CA 0.698 45.783 45.100 -0.024 0.000 0.999 13 G HN 1.289 nan 8.290 nan 0.000 0.548 14 L N 1.066 122.179 121.223 -0.182 0.000 2.012 14 L HA -0.018 4.322 4.340 -0.001 0.000 0.210 14 L C 3.368 180.167 176.870 -0.117 0.000 1.073 14 L CA 2.066 56.689 54.840 -0.362 0.000 0.748 14 L CB -1.248 40.225 42.059 -0.976 0.000 0.891 14 L HN 0.731 nan 8.230 nan 0.000 0.431 15 G N -0.110 108.640 108.800 -0.083 0.000 2.418 15 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 15 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 15 G C 1.753 176.685 174.900 0.053 0.000 1.158 15 G CA 0.865 45.980 45.100 0.024 0.000 0.771 15 G HN 0.294 nan 8.290 nan 0.000 0.545 16 R N 0.607 121.133 120.500 0.044 0.000 2.083 16 R HA 0.006 4.345 4.340 -0.001 0.000 0.237 16 R C 2.832 179.174 176.300 0.070 0.000 1.137 16 R CA 1.643 57.781 56.100 0.063 0.000 0.951 16 R CB -0.469 29.870 30.300 0.065 0.000 0.851 16 R HN 0.266 nan 8.270 nan 0.000 0.434 17 A N 0.746 123.616 122.820 0.083 0.000 1.908 17 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 17 A C 2.391 180.041 177.584 0.111 0.000 1.181 17 A CA 1.776 53.877 52.037 0.107 0.000 0.627 17 A CB -0.851 18.236 19.000 0.145 0.000 0.818 17 A HN 0.579 nan 8.150 nan 0.000 0.445 18 A N -0.195 122.712 122.820 0.145 0.000 1.902 18 A HA 0.170 4.490 4.320 -0.001 0.000 0.217 18 A C 2.524 180.125 177.584 0.029 0.000 1.181 18 A CA 2.115 54.206 52.037 0.089 0.000 0.623 18 A CB -1.056 18.025 19.000 0.135 0.000 0.818 18 A HN 1.068 nan 8.150 nan 0.000 0.443 19 A N -0.193 122.644 122.820 0.027 0.000 1.877 19 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 19 A C 2.183 179.770 177.584 0.005 0.000 1.186 19 A CA 1.564 53.596 52.037 -0.008 0.000 0.620 19 A CB -0.652 18.333 19.000 -0.025 0.000 0.822 19 A HN 0.474 nan 8.150 nan 0.000 0.443 20 L N -0.922 120.317 121.223 0.028 0.000 2.083 20 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 20 L C 3.092 179.988 176.870 0.044 0.000 1.083 20 L CA 1.033 55.895 54.840 0.037 0.000 0.752 20 L CB -0.543 41.546 42.059 0.049 0.000 0.899 20 L HN 0.457 nan 8.230 nan 0.000 0.433 21 A N 0.055 122.903 122.820 0.046 0.000 1.898 21 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 21 A C 2.240 179.863 177.584 0.065 0.000 1.181 21 A CA 1.244 53.312 52.037 0.052 0.000 0.620 21 A CB -0.599 18.428 19.000 0.045 0.000 0.819 21 A HN 0.342 nan 8.150 nan 0.000 0.442 22 L N -0.908 120.342 121.223 0.046 0.000 2.093 22 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 22 L C 2.589 179.566 176.870 0.178 0.000 1.085 22 L CA 1.733 56.623 54.840 0.083 0.000 0.755 22 L CB -0.343 41.664 42.059 -0.085 0.000 0.904 22 L HN 0.333 nan 8.230 nan 0.000 0.435 23 K N 0.777 121.235 120.400 0.097 0.000 2.026 23 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 23 K C 2.009 178.656 176.600 0.079 0.000 1.048 23 K CA 1.643 57.980 56.287 0.085 0.000 0.929 23 K CB -0.377 32.146 32.500 0.039 0.000 0.713 23 K HN 0.212 nan 8.250 nan 0.000 0.439 24 A N 0.280 123.141 122.820 0.069 0.000 2.019 24 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 24 A C 2.057 179.677 177.584 0.060 0.000 1.164 24 A CA 1.651 53.721 52.037 0.055 0.000 0.644 24 A CB -0.470 18.560 19.000 0.050 0.000 0.805 24 A HN 0.295 nan 8.150 nan 0.000 0.449 25 R N -0.918 119.643 120.500 0.101 0.000 2.276 25 R HA 0.139 4.479 4.340 -0.001 0.000 0.203 25 R C 1.195 177.511 176.300 0.025 0.000 1.017 25 R CA 1.150 57.312 56.100 0.103 0.000 1.010 25 R CB -0.380 30.053 30.300 0.221 0.000 0.900 25 R HN 0.801 nan 8.270 nan 0.000 0.469 26 G N -2.299 106.517 108.800 0.027 0.000 2.192 26 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.193 26 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.193 26 G C -0.396 174.442 174.900 -0.104 0.000 0.999 26 G CA -0.101 44.959 45.100 -0.067 0.000 0.659 26 G HN 0.252 nan 8.290 nan 0.000 0.503 27 Y N 1.063 121.358 120.300 -0.008 0.000 2.336 27 Y HA 0.613 5.163 4.550 -0.000 0.000 0.331 27 Y C 1.155 177.050 175.900 -0.009 0.000 1.211 27 Y CA -0.421 57.677 58.100 -0.003 0.000 1.346 27 Y CB 0.616 39.085 38.460 0.015 0.000 1.271 27 Y HN -0.085 nan 8.280 nan 0.000 0.538 28 R N 2.413 123.008 120.500 0.158 0.000 2.235 28 R HA 0.272 4.611 4.340 -0.001 0.000 0.338 28 R C -1.265 175.083 176.300 0.081 0.000 1.087 28 R CA -0.467 55.681 56.100 0.079 0.000 0.948 28 R CB -0.019 30.311 30.300 0.049 0.000 1.099 28 R HN 0.374 nan 8.270 nan 0.000 0.483 29 V N 3.876 123.814 119.914 0.040 0.000 2.465 29 V HA 0.312 4.431 4.120 -0.001 0.000 0.279 29 V C 0.436 176.487 176.094 -0.071 0.000 1.045 29 V CA -0.697 61.596 62.300 -0.011 0.000 0.938 29 V CB 1.865 33.669 31.823 -0.031 0.000 0.986 29 V HN 0.288 nan 8.190 nan 0.000 0.467 30 V N 5.475 125.347 119.914 -0.070 0.000 2.495 30 V HA 0.476 4.595 4.120 -0.001 0.000 0.298 30 V C -0.181 175.850 176.094 -0.105 0.000 1.031 30 V CA -0.573 61.672 62.300 -0.091 0.000 0.871 30 V CB 2.075 33.873 31.823 -0.041 0.000 0.988 30 V HN 0.611 nan 8.190 nan 0.000 0.432 31 V N 5.738 125.560 119.914 -0.154 0.000 2.483 31 V HA 0.510 4.629 4.120 -0.001 0.000 0.295 31 V C -0.490 175.611 176.094 0.011 0.000 1.035 31 V CA -0.616 61.630 62.300 -0.090 0.000 0.896 31 V CB 1.754 33.482 31.823 -0.159 0.000 0.986 31 V HN 0.655 nan 8.190 nan 0.000 0.447 32 L N 5.164 126.403 121.223 0.026 0.000 2.319 32 L HA 0.781 5.120 4.340 -0.001 0.000 0.281 32 L C -0.833 176.069 176.870 0.052 0.000 1.005 32 L CA 0.545 55.409 54.840 0.040 0.000 0.828 32 L CB 1.237 43.304 42.059 0.013 0.000 1.227 32 L HN 0.773 nan 8.230 nan 0.000 0.415 33 D N 2.990 123.431 120.400 0.070 0.000 2.623 33 D HA 0.204 4.844 4.640 -0.001 0.000 0.241 33 D C 0.721 177.045 176.300 0.040 0.000 1.241 33 D CA -0.486 53.548 54.000 0.057 0.000 0.788 33 D CB 1.714 42.566 40.800 0.087 0.000 1.413 33 D HN 0.556 nan 8.370 nan 0.000 0.429 34 L N 0.588 121.823 121.223 0.021 0.000 2.187 34 L HA -0.107 4.232 4.340 -0.001 0.000 0.213 34 L C 1.284 178.155 176.870 0.002 0.000 1.100 34 L CA 1.299 56.144 54.840 0.009 0.000 0.765 34 L CB -0.245 41.815 42.059 0.002 0.000 0.904 34 L HN 0.273 nan 8.230 nan 0.000 0.437 35 R N -0.160 120.338 120.500 -0.003 0.000 2.837 35 R HA 0.561 4.901 4.340 -0.001 0.000 0.271 35 R C -0.606 175.652 176.300 -0.070 0.000 0.993 35 R CA -0.998 55.080 56.100 -0.036 0.000 0.931 35 R CB 1.351 31.621 30.300 -0.051 0.000 1.206 35 R HN -0.058 nan 8.270 nan 0.000 0.474 36 R N 0.735 121.135 120.500 -0.168 0.000 2.549 36 R HA 0.492 4.832 4.340 -0.001 0.000 0.259 36 R C -0.574 175.341 176.300 -0.641 0.000 1.095 36 R CA -0.812 55.009 56.100 -0.464 0.000 1.148 36 R CB 0.829 30.905 30.300 -0.373 0.000 1.181 36 R HN 0.607 nan 8.270 nan 0.000 0.571 37 E N -0.970 118.452 120.200 -1.298 0.000 2.433 37 E HA 0.297 4.647 4.350 -0.001 0.000 0.264 37 E C -0.180 176.124 176.600 -0.494 0.000 0.960 37 E CA -0.760 55.251 56.400 -0.647 0.000 0.866 37 E CB 1.727 31.256 29.700 -0.285 0.000 1.615 37 E HN 0.839 nan 8.360 nan 0.000 0.442 38 G N 0.669 109.391 108.800 -0.130 0.000 3.502 38 G HA2 0.079 4.039 3.960 -0.001 0.000 0.267 38 G HA3 0.079 4.039 3.960 -0.001 0.000 0.267 38 G C 0.185 175.157 174.900 0.119 0.000 1.090 38 G CA -0.124 44.976 45.100 0.000 0.000 0.795 38 G HN 0.010 nan 8.290 nan 0.000 0.535 39 E N 0.525 120.871 120.200 0.244 0.000 2.342 39 E HA 0.085 4.435 4.350 -0.001 0.000 0.257 39 E C -0.638 176.077 176.600 0.192 0.000 1.150 39 E CA -0.451 56.071 56.400 0.202 0.000 0.926 39 E CB 1.023 30.842 29.700 0.199 0.000 1.074 39 E HN 0.059 nan 8.360 nan 0.000 0.449 40 D N 1.296 121.754 120.400 0.097 0.000 2.608 40 D HA 0.196 4.836 4.640 -0.001 0.000 0.224 40 D C -0.857 175.448 176.300 0.007 0.000 1.123 40 D CA 0.137 54.174 54.000 0.061 0.000 1.030 40 D CB -0.842 39.983 40.800 0.042 0.000 1.093 40 D HN 0.177 nan 8.370 nan 0.000 0.497 41 L N 1.028 122.224 121.223 -0.044 0.000 2.403 41 L HA 0.521 4.860 4.340 -0.001 0.000 0.253 41 L C -0.132 176.563 176.870 -0.292 0.000 1.045 41 L CA -1.293 53.407 54.840 -0.232 0.000 0.845 41 L CB 1.900 43.683 42.059 -0.459 0.000 1.447 41 L HN -0.063 nan 8.230 nan 0.000 0.411 42 I N 0.917 121.319 120.570 -0.281 0.000 2.342 42 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 42 I C -1.174 174.783 176.117 -0.265 0.000 1.010 42 I CA -0.233 60.973 61.300 -0.157 0.000 1.308 42 I CB 0.674 38.633 38.000 -0.068 0.000 1.400 42 I HN 0.322 nan 8.210 nan 0.000 0.488 43 Y N 5.109 125.416 120.300 0.011 0.000 2.352 43 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 43 Y C -0.109 175.794 175.900 0.006 0.000 0.992 43 Y CA -0.838 57.266 58.100 0.008 0.000 1.100 43 Y CB 1.822 40.286 38.460 0.007 0.000 1.192 43 Y HN 0.151 nan 8.280 nan 0.000 0.458 44 V N 3.616 123.623 119.914 0.155 0.000 2.444 44 V HA 0.291 4.411 4.120 -0.001 0.000 0.294 44 V C -0.631 175.516 176.094 0.089 0.000 1.022 44 V CA -1.181 61.174 62.300 0.091 0.000 0.850 44 V CB 1.443 33.295 31.823 0.047 0.000 0.992 44 V HN 0.722 nan 8.190 nan 0.000 0.426 45 E N 3.189 123.429 120.200 0.066 0.000 2.229 45 E HA 0.663 5.013 4.350 -0.001 0.000 0.283 45 E C 0.442 177.059 176.600 0.028 0.000 1.030 45 E CA 0.096 56.522 56.400 0.043 0.000 0.836 45 E CB 1.608 31.322 29.700 0.023 0.000 1.068 45 E HN 0.927 nan 8.360 nan 0.000 0.401 46 G N 2.129 110.944 108.800 0.024 0.000 2.342 46 G HA2 0.141 4.101 3.960 -0.001 0.000 0.297 46 G HA3 0.141 4.101 3.960 -0.001 0.000 0.297 46 G C -1.786 173.120 174.900 0.010 0.000 1.313 46 G CA -0.750 44.358 45.100 0.014 0.000 0.830 46 G HN 0.427 nan 8.290 nan 0.000 0.506 47 D N 0.157 120.560 120.400 0.005 0.000 2.391 47 D HA 0.374 5.014 4.640 -0.001 0.000 0.245 47 D C 1.818 178.117 176.300 -0.001 0.000 1.069 47 D CA -0.145 53.856 54.000 0.002 0.000 0.831 47 D CB 1.996 42.796 40.800 0.000 0.000 1.204 47 D HN 0.595 nan 8.370 nan 0.000 0.503 48 V N 1.972 121.885 119.914 -0.002 0.000 2.867 48 V HA -0.137 3.983 4.120 -0.001 0.000 0.260 48 V C 1.743 177.834 176.094 -0.005 0.000 1.099 48 V CA 2.085 64.381 62.300 -0.006 0.000 1.122 48 V CB -1.464 30.355 31.823 -0.007 0.000 0.708 48 V HN 0.684 nan 8.190 nan 0.000 0.490 49 T N -2.607 111.945 114.554 -0.002 0.000 3.100 49 T HA 0.154 4.503 4.350 -0.001 0.000 0.253 49 T C 0.900 175.599 174.700 -0.001 0.000 1.118 49 T CA -0.117 61.984 62.100 0.001 0.000 1.058 49 T CB -0.201 68.666 68.868 -0.000 0.000 0.953 49 T HN 0.458 nan 8.240 nan 0.000 0.515 50 R N 1.821 122.318 120.500 -0.005 0.000 2.229 50 R HA 0.331 4.671 4.340 -0.001 0.000 0.332 50 R C 1.001 177.293 176.300 -0.014 0.000 0.989 50 R CA -0.266 55.830 56.100 -0.007 0.000 0.842 50 R CB 1.443 31.739 30.300 -0.006 0.000 1.119 50 R HN 0.466 nan 8.270 nan 0.000 0.456 51 E N 2.845 123.034 120.200 -0.018 0.000 2.070 51 E HA -0.299 4.051 4.350 -0.001 0.000 0.197 51 E C 1.329 177.913 176.600 -0.027 0.000 1.004 51 E CA 1.851 58.233 56.400 -0.030 0.000 0.805 51 E CB 0.246 29.924 29.700 -0.037 0.000 0.744 51 E HN 0.666 nan 8.360 nan 0.000 0.451 52 E N 0.031 120.219 120.200 -0.020 0.000 2.085 52 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 52 E C 1.499 178.093 176.600 -0.010 0.000 0.994 52 E CA 1.762 58.153 56.400 -0.015 0.000 0.801 52 E CB -0.009 29.685 29.700 -0.011 0.000 0.743 52 E HN 0.288 nan 8.360 nan 0.000 0.453 53 D N -0.036 120.359 120.400 -0.008 0.000 2.123 53 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 53 D C 2.093 178.390 176.300 -0.006 0.000 0.976 53 D CA 0.960 54.959 54.000 -0.003 0.000 0.831 53 D CB -0.169 40.631 40.800 -0.001 0.000 0.974 53 D HN 0.120 nan 8.370 nan 0.000 0.469 54 V N 1.052 120.958 119.914 -0.014 0.000 2.358 54 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 54 V C 2.432 178.515 176.094 -0.018 0.000 1.047 54 V CA 1.424 63.712 62.300 -0.020 0.000 1.035 54 V CB -0.350 31.453 31.823 -0.034 0.000 0.658 54 V HN 0.131 nan 8.190 nan 0.000 0.452 55 R N -0.286 120.203 120.500 -0.019 0.000 2.096 55 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 55 R C 2.526 178.825 176.300 -0.002 0.000 1.127 55 R CA 1.568 57.661 56.100 -0.012 0.000 0.968 55 R CB -0.375 29.915 30.300 -0.016 0.000 0.861 55 R HN 0.430 nan 8.270 nan 0.000 0.440 56 R N 0.641 121.140 120.500 -0.001 0.000 2.081 56 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 56 R C 2.127 178.431 176.300 0.006 0.000 1.131 56 R CA 1.536 57.639 56.100 0.004 0.000 0.960 56 R CB -0.175 30.129 30.300 0.006 0.000 0.856 56 R HN 0.209 nan 8.270 nan 0.000 0.436 57 A N 0.109 122.931 122.820 0.003 0.000 1.898 57 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 57 A C 2.234 179.817 177.584 -0.001 0.000 1.181 57 A CA 1.320 53.358 52.037 0.002 0.000 0.620 57 A CB -0.426 18.573 19.000 -0.001 0.000 0.819 57 A HN 0.221 nan 8.150 nan 0.000 0.442 58 V N -0.086 119.826 119.914 -0.004 0.000 2.343 58 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 58 V C 3.059 179.157 176.094 0.007 0.000 1.051 58 V CA 1.946 64.245 62.300 -0.002 0.000 1.036 58 V CB -1.151 30.671 31.823 -0.002 0.000 0.654 58 V HN 0.606 nan 8.190 nan 0.000 0.451 59 A N 0.176 123.002 122.820 0.010 0.000 1.933 59 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 59 A C 2.290 179.882 177.584 0.013 0.000 1.175 59 A CA 2.089 54.134 52.037 0.014 0.000 0.628 59 A CB -0.525 18.484 19.000 0.014 0.000 0.814 59 A HN 0.455 nan 8.150 nan 0.000 0.444 60 R N 0.172 120.678 120.500 0.011 0.000 2.096 60 R HA -0.008 4.331 4.340 -0.001 0.000 0.235 60 R C 2.087 178.393 176.300 0.010 0.000 1.127 60 R CA 1.817 57.923 56.100 0.011 0.000 0.968 60 R CB -0.764 29.542 30.300 0.010 0.000 0.861 60 R HN 0.403 nan 8.270 nan 0.000 0.440 61 A N 0.187 123.012 122.820 0.009 0.000 1.873 61 A HA -0.155 4.165 4.320 -0.001 0.000 0.215 61 A C 2.006 179.604 177.584 0.023 0.000 1.186 61 A CA 1.417 53.463 52.037 0.015 0.000 0.616 61 A CB -0.467 18.541 19.000 0.013 0.000 0.823 61 A HN 0.506 nan 8.150 nan 0.000 0.442 62 Q N -0.777 119.036 119.800 0.021 0.000 2.291 62 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 62 Q C 1.902 177.913 176.000 0.018 0.000 0.976 62 Q CA 1.233 57.049 55.803 0.022 0.000 0.875 62 Q CB -0.099 28.650 28.738 0.018 0.000 0.927 62 Q HN 0.849 nan 8.270 nan 0.000 0.450 63 E N 0.584 120.793 120.200 0.016 0.000 2.150 63 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 63 E C 1.481 178.089 176.600 0.013 0.000 0.985 63 E CA 0.749 57.157 56.400 0.013 0.000 0.814 63 E CB 0.357 30.064 29.700 0.013 0.000 0.752 63 E HN 0.279 nan 8.360 nan 0.000 0.466 64 E N -0.058 120.152 120.200 0.016 0.000 2.042 64 E HA 0.093 4.442 4.350 -0.001 0.000 0.189 64 E C 0.423 177.032 176.600 0.016 0.000 0.974 64 E CA 0.928 57.338 56.400 0.015 0.000 0.806 64 E CB 0.496 30.208 29.700 0.019 0.000 0.769 64 E HN 0.239 nan 8.360 nan 0.000 0.451 65 A N 0.201 123.035 122.820 0.025 0.000 2.544 65 A HA 0.482 4.802 4.320 -0.001 0.000 0.291 65 A C -2.864 174.745 177.584 0.041 0.000 1.055 65 A CA -1.165 50.887 52.037 0.024 0.000 0.651 65 A CB 0.684 19.695 19.000 0.018 0.000 1.296 65 A HN -0.179 nan 8.150 nan 0.000 0.431 66 P HA 0.264 nan 4.420 nan 0.000 0.264 66 P C -0.403 176.960 177.300 0.106 0.000 1.193 66 P CA 0.096 63.231 63.100 0.059 0.000 0.763 66 P CB 0.233 31.966 31.700 0.053 0.000 0.810 67 L N 5.089 126.368 121.223 0.092 0.000 2.455 67 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 67 L C 0.344 177.322 176.870 0.179 0.000 1.174 67 L CA 0.718 55.624 54.840 0.110 0.000 0.869 67 L CB -0.441 41.642 42.059 0.041 0.000 1.130 67 L HN 0.368 nan 8.230 nan 0.000 0.474 68 F N 3.872 123.858 119.950 0.060 0.000 2.496 68 F HA 0.568 5.095 4.527 0.000 0.000 0.274 68 F C 0.541 176.349 175.800 0.015 0.000 0.924 68 F CA 0.319 58.361 58.000 0.069 0.000 1.147 68 F CB 0.112 39.213 39.000 0.168 0.000 0.969 68 F HN 0.510 nan 8.300 nan 0.000 0.749 69 A N 1.665 124.500 122.820 0.026 0.000 2.304 69 A HA 0.697 5.016 4.320 -0.001 0.000 0.323 69 A C -1.455 176.027 177.584 -0.170 0.000 1.195 69 A CA -0.413 51.509 52.037 -0.192 0.000 0.826 69 A CB 0.928 19.734 19.000 -0.324 0.000 1.184 69 A HN 0.026 nan 8.150 nan 0.000 0.496 70 V N 3.110 122.919 119.914 -0.175 0.000 2.531 70 V HA 0.496 4.615 4.120 -0.001 0.000 0.301 70 V C -0.686 175.342 176.094 -0.110 0.000 1.034 70 V CA -0.479 61.746 62.300 -0.125 0.000 0.865 70 V CB 1.765 33.518 31.823 -0.115 0.000 0.995 70 V HN 0.654 nan 8.190 nan 0.000 0.424 71 V N 3.156 123.022 119.914 -0.080 0.000 2.443 71 V HA 0.387 4.507 4.120 -0.001 0.000 0.293 71 V C 0.136 176.222 176.094 -0.013 0.000 1.021 71 V CA -0.342 61.931 62.300 -0.044 0.000 0.848 71 V CB 1.944 33.748 31.823 -0.032 0.000 0.998 71 V HN 0.834 nan 8.190 nan 0.000 0.424 72 S N 3.583 119.280 115.700 -0.005 0.000 2.399 72 S HA 0.551 5.021 4.470 -0.001 0.000 0.301 72 S C 0.802 175.413 174.600 0.019 0.000 1.093 72 S CA 0.234 58.432 58.200 -0.002 0.000 1.077 72 S CB 1.043 64.234 63.200 -0.014 0.000 0.980 72 S HN 0.984 nan 8.310 nan 0.000 0.494 73 A N 2.683 125.510 122.820 0.012 0.000 2.585 73 A HA 0.663 4.983 4.320 -0.001 0.000 0.266 73 A C 0.730 178.294 177.584 -0.033 0.000 1.178 73 A CA -0.221 51.808 52.037 -0.014 0.000 0.966 73 A CB 0.206 19.199 19.000 -0.011 0.000 1.170 73 A HN 0.753 nan 8.150 nan 0.000 0.558 74 A N 0.200 123.011 122.820 -0.016 0.000 2.401 74 A HA 0.659 4.978 4.320 -0.001 0.000 0.259 74 A C 0.548 178.126 177.584 -0.010 0.000 1.103 74 A CA 0.470 52.501 52.037 -0.011 0.000 0.789 74 A CB 0.111 19.108 19.000 -0.004 0.000 1.035 74 A HN 1.491 nan 8.150 nan 0.000 0.491 75 G N -0.498 108.301 108.800 -0.001 0.000 2.466 75 G HA2 0.638 4.598 3.960 -0.001 0.000 0.291 75 G HA3 0.638 4.598 3.960 -0.001 0.000 0.291 75 G C -1.040 173.882 174.900 0.037 0.000 1.460 75 G CA 0.172 45.283 45.100 0.020 0.000 0.791 75 G HN 1.951 nan 8.290 nan 0.000 0.505 76 V N -1.808 118.146 119.914 0.067 0.000 2.962 76 V HA 1.040 5.160 4.120 -0.001 0.000 0.313 76 V C 0.458 176.618 176.094 0.110 0.000 1.099 76 V CA -0.126 62.208 62.300 0.056 0.000 0.971 76 V CB 1.514 33.355 31.823 0.031 0.000 1.028 76 V HN 1.715 nan 8.190 nan 0.000 0.430 77 G N 1.006 109.811 108.800 0.009 0.000 2.597 77 G HA2 0.817 4.776 3.960 -0.001 0.000 0.317 77 G HA3 0.817 4.776 3.960 -0.001 0.000 0.317 77 G C -1.554 173.315 174.900 -0.052 0.000 1.230 77 G CA -0.870 44.165 45.100 -0.109 0.000 0.996 77 G HN 1.373 nan 8.290 nan 0.000 0.490 78 L N -0.624 120.549 121.223 -0.083 0.000 2.666 78 L HA 0.701 5.040 4.340 -0.001 0.000 0.259 78 L C -0.897 175.963 176.870 -0.015 0.000 0.919 78 L CA -0.476 54.357 54.840 -0.011 0.000 0.927 78 L CB 1.796 43.899 42.059 0.074 0.000 1.423 78 L HN 1.004 nan 8.230 nan 0.000 0.426 79 A N 4.033 126.839 122.820 -0.023 0.000 2.323 79 A HA 0.792 5.111 4.320 -0.001 0.000 0.305 79 A C -0.791 176.782 177.584 -0.018 0.000 1.275 79 A CA -0.287 51.742 52.037 -0.013 0.000 0.804 79 A CB 0.708 19.688 19.000 -0.034 0.000 1.152 79 A HN 0.714 nan 8.150 nan 0.000 0.487 80 E N 2.536 122.742 120.200 0.011 0.000 2.311 80 E HA 0.282 4.632 4.350 -0.001 0.000 0.281 80 E C -1.007 175.626 176.600 0.055 0.000 0.905 80 E CA -0.551 55.806 56.400 -0.071 0.000 0.778 80 E CB 1.231 30.717 29.700 -0.357 0.000 1.240 80 E HN 0.622 nan 8.360 nan 0.000 0.410 81 K N 4.003 124.424 120.400 0.034 0.000 2.258 81 K HA 0.198 4.517 4.320 -0.001 0.000 0.264 81 K C 1.248 177.942 176.600 0.157 0.000 1.007 81 K CA -0.549 55.791 56.287 0.089 0.000 0.941 81 K CB 0.713 33.238 32.500 0.043 0.000 0.966 81 K HN 0.491 nan 8.250 nan 0.000 0.480 82 I N 1.510 122.171 120.570 0.151 0.000 2.286 82 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 82 I C 0.971 177.143 176.117 0.091 0.000 1.115 82 I CA 1.482 62.861 61.300 0.133 0.000 1.392 82 I CB -0.505 37.525 38.000 0.049 0.000 1.065 82 I HN 0.449 nan 8.210 nan 0.000 0.418 83 L N 0.714 121.971 121.223 0.056 0.000 2.318 83 L HA 0.467 4.806 4.340 -0.001 0.000 0.277 83 L C 0.599 177.484 176.870 0.024 0.000 1.008 83 L CA -0.466 54.394 54.840 0.034 0.000 0.846 83 L CB 1.292 43.364 42.059 0.021 0.000 1.220 83 L HN 0.014 nan 8.230 nan 0.000 0.423 84 G N 1.280 110.090 108.800 0.017 0.000 2.525 84 G HA2 0.184 4.144 3.960 -0.001 0.000 0.287 84 G HA3 0.184 4.144 3.960 -0.001 0.000 0.287 84 G C 0.574 175.475 174.900 0.001 0.000 1.350 84 G CA -0.282 44.819 45.100 0.002 0.000 1.039 84 G HN 0.540 nan 8.290 nan 0.000 0.513 85 K N -0.916 119.482 120.400 -0.004 0.000 2.167 85 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 85 K C 1.916 178.514 176.600 -0.002 0.000 1.052 85 K CA 1.356 57.641 56.287 -0.003 0.000 0.956 85 K CB 0.133 32.630 32.500 -0.005 0.000 0.735 85 K HN 0.354 nan 8.250 nan 0.000 0.451 86 E N -1.275 118.923 120.200 -0.004 0.000 2.473 86 E HA 0.312 4.662 4.350 -0.001 0.000 0.204 86 E C 0.062 176.662 176.600 -0.000 0.000 0.994 86 E CA 0.376 56.775 56.400 -0.002 0.000 0.945 86 E CB 1.496 31.194 29.700 -0.004 0.000 0.990 86 E HN 0.310 nan 8.360 nan 0.000 0.493 87 G N 0.306 109.107 108.800 0.002 0.000 2.320 87 G HA2 0.270 4.230 3.960 -0.001 0.000 0.296 87 G HA3 0.270 4.230 3.960 -0.001 0.000 0.296 87 G C -2.898 172.011 174.900 0.014 0.000 1.306 87 G CA -0.937 44.166 45.100 0.006 0.000 0.836 87 G HN -0.154 nan 8.290 nan 0.000 0.517 88 P HA 0.168 nan 4.420 nan 0.000 0.274 88 P C -0.420 176.929 177.300 0.081 0.000 1.246 88 P CA -0.315 62.811 63.100 0.044 0.000 0.795 88 P CB 0.532 32.248 31.700 0.027 0.000 1.006 89 H N 0.434 119.499 119.070 -0.008 0.000 3.115 89 H HA 0.001 4.556 4.556 -0.001 0.000 0.324 89 H C 0.725 176.058 175.328 0.008 0.000 1.007 89 H CA 1.031 57.084 56.048 0.008 0.000 1.385 89 H CB 0.017 29.784 29.762 0.008 0.000 1.351 89 H HN 0.524 nan 8.280 nan 0.000 0.592 90 G N 3.896 112.807 108.800 0.185 0.000 2.491 90 G HA2 0.129 4.088 3.960 -0.001 0.000 0.242 90 G HA3 0.129 4.088 3.960 -0.001 0.000 0.242 90 G C 0.998 176.065 174.900 0.279 0.000 1.266 90 G CA -0.342 44.860 45.100 0.171 0.000 0.844 90 G HN 0.645 nan 8.290 nan 0.000 0.571 91 L N 0.662 121.976 121.223 0.152 0.000 2.131 91 L HA 0.123 4.463 4.340 -0.001 0.000 0.206 91 L C 2.573 179.557 176.870 0.191 0.000 1.087 91 L CA 1.660 56.582 54.840 0.137 0.000 0.767 91 L CB -0.461 41.635 42.059 0.061 0.000 0.917 91 L HN 0.757 nan 8.230 nan 0.000 0.441 92 E N -0.745 119.538 120.200 0.140 0.000 2.106 92 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 92 E C 2.173 178.854 176.600 0.135 0.000 0.984 92 E CA 1.363 57.832 56.400 0.115 0.000 0.806 92 E CB -0.175 29.567 29.700 0.071 0.000 0.750 92 E HN 0.673 nan 8.360 nan 0.000 0.458 93 S N 0.835 116.636 115.700 0.169 0.000 2.382 93 S HA -0.189 4.280 4.470 -0.001 0.000 0.228 93 S C 1.920 176.666 174.600 0.243 0.000 1.027 93 S CA 0.693 58.995 58.200 0.168 0.000 0.991 93 S CB -0.528 62.750 63.200 0.131 0.000 0.823 93 S HN 0.312 nan 8.310 nan 0.000 0.469 94 F N 2.953 123.018 119.950 0.192 0.000 2.102 94 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 94 F C 2.722 178.545 175.800 0.039 0.000 1.105 94 F CA 1.582 59.639 58.000 0.094 0.000 1.239 94 F CB -0.385 38.589 39.000 -0.045 0.000 0.991 94 F HN 0.095 nan 8.300 nan 0.000 0.474 95 R N 0.387 120.981 120.500 0.157 0.000 2.091 95 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 95 R C 2.592 178.860 176.300 -0.054 0.000 1.136 95 R CA 1.768 57.888 56.100 0.033 0.000 0.959 95 R CB -0.436 29.924 30.300 0.100 0.000 0.856 95 R HN 0.308 nan 8.270 nan 0.000 0.437 96 R N 0.028 120.521 120.500 -0.012 0.000 2.081 96 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 96 R C 2.052 178.318 176.300 -0.057 0.000 1.131 96 R CA 1.751 57.839 56.100 -0.020 0.000 0.960 96 R CB -0.192 30.114 30.300 0.010 0.000 0.856 96 R HN 0.147 nan 8.270 nan 0.000 0.436 97 V N 1.326 121.189 119.914 -0.085 0.000 2.343 97 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 97 V C 2.277 178.262 176.094 -0.181 0.000 1.051 97 V CA 1.535 63.775 62.300 -0.101 0.000 1.036 97 V CB -0.515 31.255 31.823 -0.089 0.000 0.654 97 V HN 0.333 nan 8.190 nan 0.000 0.451 98 L N -0.033 121.007 121.223 -0.306 0.000 2.017 98 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 98 L C 2.520 179.297 176.870 -0.154 0.000 1.073 98 L CA 1.888 56.553 54.840 -0.292 0.000 0.745 98 L CB -0.796 41.039 42.059 -0.373 0.000 0.894 98 L HN 0.269 nan 8.230 nan 0.000 0.432 99 E N -0.518 119.615 120.200 -0.111 0.000 2.038 99 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 99 E C 2.225 178.800 176.600 -0.043 0.000 1.000 99 E CA 1.839 58.205 56.400 -0.058 0.000 0.803 99 E CB -0.543 29.135 29.700 -0.036 0.000 0.750 99 E HN 0.418 nan 8.360 nan 0.000 0.448 100 V N 2.232 122.120 119.914 -0.044 0.000 2.283 100 V HA -0.217 3.903 4.120 -0.001 0.000 0.243 100 V C 1.933 178.006 176.094 -0.035 0.000 1.039 100 V CA 1.806 64.089 62.300 -0.028 0.000 1.016 100 V CB -0.554 31.259 31.823 -0.017 0.000 0.650 100 V HN 0.164 nan 8.190 nan 0.000 0.449 101 N N -0.131 118.534 118.700 -0.058 0.000 2.216 101 N HA -0.071 4.669 4.740 -0.001 0.000 0.183 101 N C 1.491 176.953 175.510 -0.081 0.000 1.017 101 N CA 1.179 54.182 53.050 -0.078 0.000 0.861 101 N CB -0.230 38.180 38.487 -0.128 0.000 0.986 101 N HN 0.375 nan 8.380 nan 0.000 0.428 102 L N 0.111 121.282 121.223 -0.087 0.000 2.356 102 L HA 0.298 4.637 4.340 -0.001 0.000 0.193 102 L C 1.903 178.772 176.870 -0.002 0.000 1.087 102 L CA 0.760 55.561 54.840 -0.065 0.000 0.817 102 L CB -0.982 41.012 42.059 -0.107 0.000 1.035 102 L HN 0.052 nan 8.230 nan 0.000 0.482 103 L N -0.405 120.811 121.223 -0.011 0.000 2.083 103 L HA -0.039 4.300 4.340 -0.001 0.000 0.209 103 L C 2.167 179.087 176.870 0.083 0.000 1.083 103 L CA 1.788 56.657 54.840 0.048 0.000 0.752 103 L CB -0.830 41.236 42.059 0.012 0.000 0.899 103 L HN 0.408 nan 8.230 nan 0.000 0.433 104 G N -1.537 107.280 108.800 0.029 0.000 2.418 104 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 104 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 104 G C 1.455 176.367 174.900 0.019 0.000 1.158 104 G CA 1.172 46.282 45.100 0.017 0.000 0.771 104 G HN 0.384 nan 8.290 nan 0.000 0.545 105 T N 0.449 115.018 114.554 0.025 0.000 2.777 105 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 105 T C 1.902 176.628 174.700 0.042 0.000 1.040 105 T CA 1.050 63.161 62.100 0.019 0.000 1.141 105 T CB -0.243 68.633 68.868 0.013 0.000 0.868 105 T HN 0.248 nan 8.240 nan 0.000 0.444 106 F N 2.541 122.463 119.950 -0.047 0.000 2.186 106 F HA -0.024 4.502 4.527 -0.001 0.000 0.299 106 F C 2.141 177.916 175.800 -0.042 0.000 1.090 106 F CA 0.959 58.933 58.000 -0.043 0.000 1.307 106 F CB -0.427 38.547 39.000 -0.044 0.000 1.019 106 F HN 0.046 nan 8.300 nan 0.000 0.489 107 N N 0.366 119.046 118.700 -0.032 0.000 2.084 107 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 107 N C 1.798 177.206 175.510 -0.171 0.000 1.030 107 N CA 1.910 54.894 53.050 -0.111 0.000 0.849 107 N CB -0.519 37.962 38.487 -0.010 0.000 1.012 107 N HN 0.208 nan 8.380 nan 0.000 0.423 108 V N 1.006 120.849 119.914 -0.118 0.000 2.358 108 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 108 V C 2.394 178.396 176.094 -0.153 0.000 1.047 108 V CA 1.370 63.605 62.300 -0.108 0.000 1.035 108 V CB -0.606 31.177 31.823 -0.068 0.000 0.658 108 V HN 0.379 nan 8.190 nan 0.000 0.452 109 L N 0.936 122.040 121.223 -0.199 0.000 2.017 109 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 109 L C 2.934 179.631 176.870 -0.287 0.000 1.073 109 L CA 2.198 56.905 54.840 -0.221 0.000 0.745 109 L CB -0.425 41.511 42.059 -0.205 0.000 0.894 109 L HN 0.392 nan 8.230 nan 0.000 0.432 110 R N -0.093 120.124 120.500 -0.472 0.000 2.075 110 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 110 R C 2.070 178.247 176.300 -0.205 0.000 1.126 110 R CA 1.800 57.649 56.100 -0.417 0.000 0.963 110 R CB -0.847 29.070 30.300 -0.639 0.000 0.858 110 R HN 0.410 nan 8.270 nan 0.000 0.435 111 L N 0.798 121.914 121.223 -0.179 0.000 2.109 111 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 111 L C 2.915 179.769 176.870 -0.026 0.000 1.086 111 L CA 1.032 55.824 54.840 -0.080 0.000 0.760 111 L CB -0.483 41.525 42.059 -0.086 0.000 0.910 111 L HN 0.355 nan 8.230 nan 0.000 0.437 112 A N 0.196 122.973 122.820 -0.073 0.000 1.898 112 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 112 A C 2.540 180.076 177.584 -0.080 0.000 1.181 112 A CA 1.575 53.571 52.037 -0.068 0.000 0.620 112 A CB -0.663 18.284 19.000 -0.089 0.000 0.819 112 A HN 0.364 nan 8.150 nan 0.000 0.442 113 A N -1.234 121.522 122.820 -0.107 0.000 1.902 113 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 113 A C 2.129 179.611 177.584 -0.169 0.000 1.181 113 A CA 1.411 53.357 52.037 -0.151 0.000 0.623 113 A CB -0.942 17.956 19.000 -0.170 0.000 0.818 113 A HN 0.851 nan 8.150 nan 0.000 0.443 114 W N 0.658 121.795 121.300 -0.273 0.000 2.358 114 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 114 W C 2.257 178.655 176.519 -0.201 0.000 1.208 114 W CA 1.914 59.095 57.345 -0.274 0.000 1.274 114 W CB -0.221 29.111 29.460 -0.212 0.000 1.138 114 W HN 0.426 nan 8.180 nan 0.000 0.515 115 A N 0.391 123.201 122.820 -0.016 0.000 2.015 115 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 115 A C 1.941 179.450 177.584 -0.124 0.000 1.163 115 A CA 1.729 53.731 52.037 -0.058 0.000 0.646 115 A CB -0.687 18.317 19.000 0.006 0.000 0.806 115 A HN 0.382 nan 8.150 nan 0.000 0.448 116 M N -0.768 118.746 119.600 -0.142 0.000 2.441 116 M HA 0.045 4.525 4.480 -0.001 0.000 0.244 116 M C 1.907 178.125 176.300 -0.137 0.000 1.122 116 M CA 0.540 55.774 55.300 -0.110 0.000 1.041 116 M CB -0.004 32.542 32.600 -0.090 0.000 1.438 116 M HN 0.574 nan 8.290 nan 0.000 0.484 117 R N 1.427 121.757 120.500 -0.284 0.000 2.200 117 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 117 R C 0.608 176.879 176.300 -0.047 0.000 1.127 117 R CA 1.461 57.382 56.100 -0.298 0.000 0.989 117 R CB -0.363 29.410 30.300 -0.880 0.000 0.869 117 R HN 0.440 nan 8.270 nan 0.000 0.459 118 E N 0.486 120.625 120.200 -0.102 0.000 2.548 118 E HA 0.145 4.495 4.350 -0.001 0.000 0.206 118 E C -0.638 175.961 176.600 -0.003 0.000 1.005 118 E CA -0.507 55.877 56.400 -0.027 0.000 0.951 118 E CB 0.384 30.040 29.700 -0.075 0.000 1.035 118 E HN 0.281 nan 8.360 nan 0.000 0.470 119 N N 2.586 121.291 118.700 0.008 0.000 2.492 119 N HA 0.087 4.826 4.740 -0.001 0.000 0.260 119 N C -2.514 173.023 175.510 0.046 0.000 1.215 119 N CA -1.152 51.917 53.050 0.032 0.000 0.923 119 N CB 0.277 38.802 38.487 0.064 0.000 1.092 119 N HN -0.096 nan 8.380 nan 0.000 0.448 120 P HA 0.227 nan 4.420 nan 0.000 0.276 120 P C -2.277 175.052 177.300 0.049 0.000 1.235 120 P CA -0.752 62.367 63.100 0.032 0.000 0.772 120 P CB 0.219 31.929 31.700 0.016 0.000 0.871 121 P HA -0.007 nan 4.420 nan 0.000 0.267 121 P C -0.223 177.107 177.300 0.049 0.000 1.200 121 P CA 0.199 63.338 63.100 0.065 0.000 0.772 121 P CB 0.331 32.059 31.700 0.048 0.000 0.855 122 D N 1.320 121.760 120.400 0.067 0.000 2.440 122 D HA 0.171 4.810 4.640 -0.001 0.000 0.269 122 D C 1.138 177.445 176.300 0.011 0.000 1.249 122 D CA -0.440 53.568 54.000 0.013 0.000 1.055 122 D CB -0.291 40.492 40.800 -0.029 0.000 1.104 122 D HN 0.229 nan 8.370 nan 0.000 0.561 123 A N -0.749 122.063 122.820 -0.013 0.000 2.076 123 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 123 A C 1.593 179.182 177.584 0.008 0.000 1.160 123 A CA 1.195 53.227 52.037 -0.008 0.000 0.653 123 A CB -0.565 18.423 19.000 -0.021 0.000 0.801 123 A HN 0.495 nan 8.150 nan 0.000 0.455 124 E N -1.362 118.852 120.200 0.024 0.000 2.479 124 E HA 0.226 4.576 4.350 -0.001 0.000 0.193 124 E C 1.178 177.807 176.600 0.048 0.000 1.049 124 E CA 0.583 57.005 56.400 0.037 0.000 0.870 124 E CB -0.184 29.547 29.700 0.052 0.000 0.944 124 E HN 0.766 nan 8.360 nan 0.000 0.492 125 G N 1.778 110.607 108.800 0.050 0.000 2.143 125 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.249 125 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.249 125 G C 0.120 175.067 174.900 0.080 0.000 0.981 125 G CA 0.122 45.252 45.100 0.051 0.000 0.665 125 G HN 0.318 nan 8.290 nan 0.000 0.528 126 Q N -0.771 119.106 119.800 0.127 0.000 2.256 126 Q HA 0.590 4.930 4.340 -0.001 0.000 0.254 126 Q C 1.267 177.408 176.000 0.235 0.000 0.916 126 Q CA -0.588 55.325 55.803 0.182 0.000 0.932 126 Q CB 1.067 29.980 28.738 0.291 0.000 1.207 126 Q HN 0.363 nan 8.270 nan 0.000 0.426 127 R N 0.835 121.422 120.500 0.144 0.000 2.282 127 R HA 0.236 4.576 4.340 -0.001 0.000 0.195 127 R C 0.327 176.656 176.300 0.049 0.000 0.909 127 R CA 0.296 56.477 56.100 0.135 0.000 1.039 127 R CB 0.849 31.203 30.300 0.091 0.000 1.015 127 R HN 0.768 nan 8.270 nan 0.000 0.513 128 G N -0.426 108.257 108.800 -0.194 0.000 2.338 128 G HA2 0.329 4.288 3.960 -0.001 0.000 0.295 128 G HA3 0.329 4.288 3.960 -0.001 0.000 0.295 128 G C -1.856 172.665 174.900 -0.633 0.000 1.461 128 G CA -0.664 44.046 45.100 -0.650 0.000 0.817 128 G HN -0.095 nan 8.290 nan 0.000 0.556 129 V N 0.603 120.089 119.914 -0.712 0.000 2.668 129 V HA 0.548 4.668 4.120 -0.001 0.000 0.304 129 V C -0.433 175.491 176.094 -0.284 0.000 1.071 129 V CA -0.516 61.539 62.300 -0.409 0.000 0.894 129 V CB 1.679 33.279 31.823 -0.372 0.000 1.008 129 V HN 0.695 nan 8.190 nan 0.000 0.425 130 I N 4.728 125.188 120.570 -0.183 0.000 2.362 130 I HA 0.516 4.685 4.170 -0.001 0.000 0.289 130 I C -0.672 175.387 176.117 -0.098 0.000 0.994 130 I CA -0.824 60.395 61.300 -0.136 0.000 1.158 130 I CB 1.970 39.902 38.000 -0.113 0.000 1.315 130 I HN 0.282 nan 8.210 nan 0.000 0.451 131 V N 6.386 126.246 119.914 -0.089 0.000 2.357 131 V HA 0.386 4.505 4.120 -0.001 0.000 0.284 131 V C -0.077 176.000 176.094 -0.029 0.000 1.018 131 V CA -0.736 61.527 62.300 -0.062 0.000 0.841 131 V CB 1.304 33.075 31.823 -0.085 0.000 0.991 131 V HN 0.642 nan 8.190 nan 0.000 0.437 132 N N 2.308 121.002 118.700 -0.009 0.000 2.477 132 N HA 0.577 5.316 4.740 -0.001 0.000 0.284 132 N C -0.298 175.234 175.510 0.037 0.000 1.182 132 N CA -0.415 52.639 53.050 0.007 0.000 0.949 132 N CB 1.872 40.359 38.487 -0.000 0.000 1.204 132 N HN 0.589 nan 8.380 nan 0.000 0.526 133 T N 0.300 114.875 114.554 0.034 0.000 2.815 133 T HA 0.662 5.011 4.350 -0.001 0.000 0.289 133 T C 0.361 175.051 174.700 -0.016 0.000 1.000 133 T CA -0.594 61.534 62.100 0.048 0.000 0.958 133 T CB 1.541 70.436 68.868 0.045 0.000 0.944 133 T HN 0.562 nan 8.240 nan 0.000 0.442 134 A N 2.772 125.582 122.820 -0.016 0.000 3.711 134 A HA 0.977 5.296 4.320 -0.001 0.000 0.185 134 A C 0.433 177.972 177.584 -0.075 0.000 1.697 134 A CA -0.416 51.567 52.037 -0.089 0.000 1.787 134 A CB 0.333 19.276 19.000 -0.094 0.000 1.545 134 A HN 0.905 nan 8.150 nan 0.000 0.553 135 S N -3.085 112.575 115.700 -0.065 0.000 2.614 135 S HA 0.273 4.743 4.470 -0.001 0.000 0.280 135 S C 0.306 174.935 174.600 0.050 0.000 1.111 135 S CA 0.096 58.316 58.200 0.034 0.000 0.847 135 S CB 0.660 63.907 63.200 0.078 0.000 1.079 135 S HN 1.845 nan 8.310 nan 0.000 0.452 136 V N 1.947 121.965 119.914 0.172 0.000 3.078 136 V HA 0.198 4.318 4.120 -0.001 0.000 0.265 136 V C 2.328 178.521 176.094 0.164 0.000 1.122 136 V CA 2.004 64.461 62.300 0.261 0.000 1.141 136 V CB -1.581 30.396 31.823 0.256 0.000 0.735 136 V HN 1.139 nan 8.190 nan 0.000 0.498 137 A N 0.712 123.599 122.820 0.112 0.000 2.070 137 A HA 0.142 4.462 4.320 -0.001 0.000 0.220 137 A C 2.398 179.950 177.584 -0.052 0.000 1.159 137 A CA 1.719 53.815 52.037 0.098 0.000 0.656 137 A CB -0.735 18.415 19.000 0.250 0.000 0.800 137 A HN 0.967 nan 8.150 nan 0.000 0.453 138 A N -1.592 121.073 122.820 -0.257 0.000 2.067 138 A HA 0.171 4.491 4.320 -0.001 0.000 0.219 138 A C 1.627 178.893 177.584 -0.530 0.000 1.158 138 A CA 1.312 53.056 52.037 -0.489 0.000 0.661 138 A CB -0.477 18.058 19.000 -0.776 0.000 0.801 138 A HN 0.492 nan 8.150 nan 0.000 0.452 139 F N -1.177 118.792 119.950 0.031 0.000 2.553 139 F HA 0.261 4.787 4.527 -0.001 0.000 0.282 139 F C 0.587 176.410 175.800 0.038 0.000 1.089 139 F CA 0.336 58.356 58.000 0.032 0.000 1.411 139 F CB 0.214 39.235 39.000 0.035 0.000 1.125 139 F HN 0.058 nan 8.300 nan 0.000 0.610 140 E N 0.101 120.428 120.200 0.211 0.000 4.044 140 E HA 0.308 4.658 4.350 -0.001 0.000 0.216 140 E C 0.291 176.956 176.600 0.108 0.000 1.104 140 E CA -0.263 56.222 56.400 0.143 0.000 1.383 140 E CB 0.534 30.317 29.700 0.138 0.000 1.195 140 E HN 0.147 nan 8.360 nan 0.000 0.442 141 G N 1.185 110.039 108.800 0.089 0.000 2.265 141 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.240 141 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.240 141 G C 0.052 175.000 174.900 0.080 0.000 1.270 141 G CA -0.131 45.022 45.100 0.088 0.000 0.901 141 G HN 0.183 nan 8.290 nan 0.000 0.507 142 Q N 0.609 120.458 119.800 0.081 0.000 2.249 142 Q HA 0.302 4.642 4.340 -0.001 0.000 0.226 142 Q C 0.560 176.597 176.000 0.061 0.000 0.983 142 Q CA -0.653 55.188 55.803 0.063 0.000 0.930 142 Q CB 1.622 30.392 28.738 0.053 0.000 1.193 142 Q HN 0.517 nan 8.270 nan 0.000 0.508 143 I N 0.898 121.498 120.570 0.050 0.000 2.752 143 I HA -0.091 4.078 4.170 -0.001 0.000 0.289 143 I C 1.165 177.314 176.117 0.054 0.000 1.197 143 I CA 1.334 62.663 61.300 0.049 0.000 1.432 143 I CB -0.019 38.003 38.000 0.037 0.000 1.359 143 I HN 1.031 nan 8.210 nan 0.000 0.571 144 G N 4.645 113.488 108.800 0.072 0.000 2.175 144 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 144 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 144 G C 0.576 175.542 174.900 0.109 0.000 0.982 144 G CA -0.336 44.813 45.100 0.083 0.000 0.641 144 G HN 0.564 nan 8.290 nan 0.000 0.527 145 Q N -0.245 119.624 119.800 0.114 0.000 2.186 145 Q HA 0.612 4.952 4.340 -0.001 0.000 0.241 145 Q C 2.074 178.181 176.000 0.178 0.000 0.849 145 Q CA 0.674 56.566 55.803 0.150 0.000 1.053 145 Q CB 0.641 29.463 28.738 0.139 0.000 1.146 145 Q HN 0.701 nan 8.270 nan 0.000 0.475 146 A N 0.921 123.842 122.820 0.167 0.000 1.883 146 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 146 A C 2.180 179.883 177.584 0.198 0.000 1.186 146 A CA 1.938 54.062 52.037 0.145 0.000 0.624 146 A CB -0.367 18.688 19.000 0.091 0.000 0.822 146 A HN 0.393 nan 8.150 nan 0.000 0.444 147 A N -1.645 121.331 122.820 0.259 0.000 1.877 147 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 147 A C 2.185 179.801 177.584 0.054 0.000 1.186 147 A CA 1.701 53.859 52.037 0.202 0.000 0.620 147 A CB -0.895 18.264 19.000 0.265 0.000 0.822 147 A HN 0.693 nan 8.150 nan 0.000 0.443 148 Y N 0.650 120.954 120.300 0.006 0.000 2.145 148 Y HA -0.122 4.428 4.550 -0.001 0.000 0.286 148 Y C 2.719 178.592 175.900 -0.046 0.000 1.145 148 Y CA 1.340 59.421 58.100 -0.033 0.000 1.148 148 Y CB -0.617 37.840 38.460 -0.005 0.000 0.981 148 Y HN 0.313 nan 8.280 nan 0.000 0.507 149 A N 0.403 123.251 122.820 0.047 0.000 1.883 149 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 149 A C 2.448 179.957 177.584 -0.124 0.000 1.186 149 A CA 2.201 54.203 52.037 -0.059 0.000 0.624 149 A CB -1.579 17.440 19.000 0.031 0.000 0.822 149 A HN 0.608 nan 8.150 nan 0.000 0.444 150 A N 0.289 123.078 122.820 -0.052 0.000 1.908 150 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 150 A C 2.555 180.049 177.584 -0.149 0.000 1.181 150 A CA 2.598 54.606 52.037 -0.048 0.000 0.627 150 A CB -1.083 17.976 19.000 0.098 0.000 0.818 150 A HN 1.082 nan 8.150 nan 0.000 0.445 151 S N -0.385 115.176 115.700 -0.232 0.000 2.368 151 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 151 S C 1.812 176.251 174.600 -0.268 0.000 1.030 151 S CA 1.427 59.470 58.200 -0.263 0.000 0.999 151 S CB -0.250 62.775 63.200 -0.291 0.000 0.844 151 S HN 0.445 nan 8.310 nan 0.000 0.459 152 K N 1.334 121.519 120.400 -0.358 0.000 2.228 152 K HA 0.158 4.478 4.320 -0.001 0.000 0.202 152 K C 2.332 178.763 176.600 -0.282 0.000 1.051 152 K CA 1.061 57.137 56.287 -0.352 0.000 0.960 152 K CB -1.230 30.982 32.500 -0.480 0.000 0.743 152 K HN 0.544 nan 8.250 nan 0.000 0.458 153 G N 0.868 109.513 108.800 -0.258 0.000 2.422 153 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 153 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 153 G C 1.632 176.442 174.900 -0.150 0.000 1.140 153 G CA 0.950 45.914 45.100 -0.226 0.000 0.775 153 G HN 0.403 nan 8.290 nan 0.000 0.545 154 G N 0.460 109.179 108.800 -0.135 0.000 2.408 154 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.217 154 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.217 154 G C 1.741 176.591 174.900 -0.084 0.000 1.150 154 G CA 1.093 46.133 45.100 -0.100 0.000 0.776 154 G HN 0.296 nan 8.290 nan 0.000 0.542 155 V N 0.548 120.401 119.914 -0.102 0.000 2.343 155 V HA -0.165 3.955 4.120 -0.001 0.000 0.247 155 V C 3.004 179.070 176.094 -0.048 0.000 1.051 155 V CA 1.386 63.646 62.300 -0.066 0.000 1.036 155 V CB -0.368 31.403 31.823 -0.087 0.000 0.654 155 V HN 0.237 nan 8.190 nan 0.000 0.451 156 V N 0.392 120.257 119.914 -0.082 0.000 2.255 156 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 156 V C 2.700 178.796 176.094 0.003 0.000 1.051 156 V CA 2.228 64.505 62.300 -0.038 0.000 1.018 156 V CB -1.083 30.675 31.823 -0.109 0.000 0.641 156 V HN 0.572 nan 8.190 nan 0.000 0.445 157 A N -0.522 122.288 122.820 -0.016 0.000 2.015 157 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 157 A C 2.103 179.694 177.584 0.011 0.000 1.163 157 A CA 1.800 53.839 52.037 0.003 0.000 0.646 157 A CB -0.490 18.502 19.000 -0.014 0.000 0.806 157 A HN 0.488 nan 8.150 nan 0.000 0.448 158 L N -0.126 121.103 121.223 0.009 0.000 2.156 158 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 158 L C 2.284 179.184 176.870 0.049 0.000 1.095 158 L CA 2.570 57.432 54.840 0.036 0.000 0.770 158 L CB -1.071 41.022 42.059 0.058 0.000 0.914 158 L HN 0.367 nan 8.230 nan 0.000 0.439 159 T N 0.163 114.740 114.554 0.039 0.000 2.597 159 T HA -0.287 4.063 4.350 -0.001 0.000 0.267 159 T C 1.773 176.498 174.700 0.041 0.000 1.053 159 T CA 2.193 64.316 62.100 0.039 0.000 1.165 159 T CB -0.650 68.243 68.868 0.041 0.000 0.863 159 T HN 0.331 nan 8.240 nan 0.000 0.427 160 L N 2.770 124.018 121.223 0.042 0.000 2.005 160 L HA 0.016 4.356 4.340 -0.001 0.000 0.207 160 L C -0.669 176.228 176.870 0.045 0.000 1.072 160 L CA 1.825 56.689 54.840 0.041 0.000 0.744 160 L CB -1.358 40.724 42.059 0.039 0.000 0.895 160 L HN 0.145 nan 8.230 nan 0.000 0.433 161 P HA -0.151 nan 4.420 nan 0.000 0.218 161 P C 1.289 178.631 177.300 0.069 0.000 1.149 161 P CA 1.932 65.065 63.100 0.054 0.000 0.817 161 P CB -0.111 31.619 31.700 0.049 0.000 0.785 162 A N 0.705 123.568 122.820 0.072 0.000 1.872 162 A HA 0.053 4.372 4.320 -0.001 0.000 0.214 162 A C 2.520 180.140 177.584 0.059 0.000 1.187 162 A CA 1.869 53.950 52.037 0.074 0.000 0.614 162 A CB -1.496 17.545 19.000 0.068 0.000 0.826 162 A HN 0.207 nan 8.150 nan 0.000 0.442 163 A N -0.133 122.715 122.820 0.047 0.000 1.902 163 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 163 A C 2.228 179.845 177.584 0.055 0.000 1.181 163 A CA 1.563 53.625 52.037 0.042 0.000 0.623 163 A CB -0.470 18.549 19.000 0.031 0.000 0.818 163 A HN 0.539 nan 8.150 nan 0.000 0.443 164 R N -0.739 119.794 120.500 0.056 0.000 2.091 164 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 164 R C 2.349 178.696 176.300 0.078 0.000 1.136 164 R CA 1.645 57.779 56.100 0.057 0.000 0.959 164 R CB -0.251 30.079 30.300 0.050 0.000 0.856 164 R HN 0.791 nan 8.270 nan 0.000 0.437 165 E N 0.826 121.087 120.200 0.101 0.000 2.051 165 E HA -0.115 4.235 4.350 -0.001 0.000 0.189 165 E C 1.857 178.596 176.600 0.231 0.000 0.979 165 E CA 0.681 57.171 56.400 0.150 0.000 0.803 165 E CB 0.099 29.892 29.700 0.155 0.000 0.761 165 E HN 0.266 nan 8.360 nan 0.000 0.451 166 L N 0.652 121.989 121.223 0.191 0.000 2.456 166 L HA -0.047 4.292 4.340 -0.001 0.000 0.224 166 L C 2.524 179.528 176.870 0.222 0.000 1.148 166 L CA 0.464 55.446 54.840 0.236 0.000 0.825 166 L CB -0.394 41.716 42.059 0.085 0.000 0.937 166 L HN 0.201 nan 8.230 nan 0.000 0.450 167 A N 0.758 123.660 122.820 0.136 0.000 1.940 167 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 167 A C 2.384 180.007 177.584 0.066 0.000 1.176 167 A CA 1.753 53.839 52.037 0.082 0.000 0.631 167 A CB -1.054 17.976 19.000 0.050 0.000 0.814 167 A HN 0.435 nan 8.150 nan 0.000 0.446 168 G N -2.420 106.409 108.800 0.049 0.000 2.509 168 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.218 168 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.218 168 G C 1.024 175.800 174.900 -0.208 0.000 1.124 168 G CA 0.779 45.810 45.100 -0.115 0.000 0.776 168 G HN 0.694 nan 8.290 nan 0.000 0.547 169 W N -0.691 120.597 121.300 -0.020 0.000 3.127 169 W HA 0.439 5.099 4.660 -0.001 0.000 0.344 169 W C 1.561 178.061 176.519 -0.031 0.000 1.151 169 W CA -0.105 57.220 57.345 -0.034 0.000 1.765 169 W CB 0.332 29.764 29.460 -0.047 0.000 1.085 169 W HN 0.242 nan 8.180 nan 0.000 0.596 170 G N 1.514 110.407 108.800 0.155 0.000 2.176 170 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.252 170 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.252 170 G C -0.242 174.701 174.900 0.073 0.000 1.024 170 G CA -0.204 44.953 45.100 0.095 0.000 0.755 170 G HN 0.252 nan 8.290 nan 0.000 0.507 171 I N 0.389 121.003 120.570 0.073 0.000 2.389 171 I HA 0.423 4.592 4.170 -0.001 0.000 0.288 171 I C 0.810 176.916 176.117 -0.018 0.000 0.999 171 I CA -0.895 60.399 61.300 -0.009 0.000 1.129 171 I CB 1.295 39.280 38.000 -0.026 0.000 1.288 171 I HN 0.016 nan 8.210 nan 0.000 0.444 172 R N 4.512 124.974 120.500 -0.063 0.000 2.500 172 R HA 0.731 5.070 4.340 -0.001 0.000 0.275 172 R C -1.067 175.197 176.300 -0.060 0.000 1.051 172 R CA -0.752 55.320 56.100 -0.047 0.000 1.088 172 R CB 1.948 32.217 30.300 -0.052 0.000 1.063 172 R HN 0.321 nan 8.270 nan 0.000 0.511 173 V N 2.547 122.442 119.914 -0.033 0.000 2.569 173 V HA 0.372 4.491 4.120 -0.001 0.000 0.301 173 V C -0.613 175.472 176.094 -0.015 0.000 1.044 173 V CA -0.719 61.563 62.300 -0.030 0.000 0.874 173 V CB 1.908 33.724 31.823 -0.010 0.000 1.002 173 V HN 0.445 nan 8.190 nan 0.000 0.424 174 V N 3.035 122.936 119.914 -0.021 0.000 2.962 174 V HA 0.694 4.814 4.120 -0.001 0.000 0.313 174 V C -0.175 175.920 176.094 0.001 0.000 1.099 174 V CA -0.449 61.847 62.300 -0.006 0.000 0.971 174 V CB 2.815 34.628 31.823 -0.017 0.000 1.028 174 V HN 0.863 nan 8.190 nan 0.000 0.430 175 T N 2.301 116.869 114.554 0.024 0.000 2.824 175 T HA 0.607 4.956 4.350 -0.001 0.000 0.282 175 T C -0.694 174.041 174.700 0.057 0.000 0.993 175 T CA -0.389 61.733 62.100 0.037 0.000 0.967 175 T CB 1.763 70.658 68.868 0.045 0.000 0.960 175 T HN 0.368 nan 8.240 nan 0.000 0.441 176 V N 2.549 122.502 119.914 0.066 0.000 2.427 176 V HA 0.712 4.831 4.120 -0.001 0.000 0.286 176 V C 0.150 176.319 176.094 0.126 0.000 1.034 176 V CA -0.832 61.524 62.300 0.095 0.000 0.893 176 V CB 1.385 33.261 31.823 0.088 0.000 0.982 176 V HN 1.061 nan 8.190 nan 0.000 0.452 177 A N 7.528 130.440 122.820 0.152 0.000 2.511 177 A HA 0.764 5.084 4.320 -0.001 0.000 0.340 177 A C -2.701 174.993 177.584 0.182 0.000 1.396 177 A CA -1.617 50.521 52.037 0.167 0.000 0.887 177 A CB 0.361 19.528 19.000 0.278 0.000 1.145 177 A HN 0.615 nan 8.150 nan 0.000 0.497 178 P HA 0.317 nan 4.420 nan 0.000 0.274 178 P C 0.878 178.342 177.300 0.275 0.000 1.231 178 P CA 0.173 63.373 63.100 0.166 0.000 0.790 178 P CB 1.353 32.957 31.700 -0.160 0.000 0.951 179 G N 1.611 110.667 108.800 0.427 0.000 3.286 179 G HA2 0.342 4.302 3.960 -0.001 0.000 0.173 179 G HA3 0.342 4.302 3.960 -0.001 0.000 0.173 179 G C -0.626 174.473 174.900 0.332 0.000 1.704 179 G CA -0.613 44.666 45.100 0.299 0.000 1.041 179 G HN 0.383 nan 8.290 nan 0.000 0.561 180 L N 1.047 122.376 121.223 0.176 0.000 2.283 180 L HA 0.435 4.774 4.340 -0.001 0.000 0.287 180 L C -1.057 175.819 176.870 0.011 0.000 1.073 180 L CA -0.243 54.662 54.840 0.108 0.000 0.822 180 L CB 0.533 42.597 42.059 0.010 0.000 1.186 180 L HN 0.123 nan 8.230 nan 0.000 0.436 181 F N 0.829 120.773 119.950 -0.009 0.000 2.538 181 F HA 0.242 4.768 4.527 -0.001 0.000 0.325 181 F C 0.639 176.423 175.800 -0.026 0.000 1.066 181 F CA -0.934 57.056 58.000 -0.016 0.000 0.946 181 F CB 1.415 40.400 39.000 -0.026 0.000 1.199 181 F HN 0.324 nan 8.300 nan 0.000 0.473 182 D N 1.943 122.410 120.400 0.112 0.000 2.455 182 D HA 0.119 4.758 4.640 -0.001 0.000 0.234 182 D C -0.385 175.962 176.300 0.078 0.000 1.224 182 D CA 0.303 54.338 54.000 0.059 0.000 0.999 182 D CB -0.121 40.692 40.800 0.023 0.000 1.072 182 D HN 0.585 nan 8.370 nan 0.000 0.514 183 T N 0.302 114.892 114.554 0.060 0.000 2.908 183 T HA 0.485 4.835 4.350 -0.001 0.000 0.290 183 T C -1.577 173.127 174.700 0.007 0.000 1.034 183 T CA -1.551 60.567 62.100 0.029 0.000 1.010 183 T CB 1.777 70.653 68.868 0.013 0.000 1.068 183 T HN -0.115 nan 8.240 nan 0.000 0.481 184 P HA -0.002 nan 4.420 nan 0.000 0.220 184 P C 0.972 178.262 177.300 -0.017 0.000 1.144 184 P CA 0.473 63.568 63.100 -0.008 0.000 0.800 184 P CB -0.094 31.601 31.700 -0.009 0.000 0.772 191 E N 0.823 121.015 120.200 -0.014 0.000 2.118 191 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 191 E C 1.473 178.066 176.600 -0.011 0.000 0.992 191 E CA 1.192 57.585 56.400 -0.013 0.000 0.804 191 E CB 0.219 29.913 29.700 -0.011 0.000 0.741 191 E HN 0.411 nan 8.360 nan 0.000 0.458 192 K N 0.944 121.338 120.400 -0.010 0.000 2.032 192 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 192 K C 1.988 178.584 176.600 -0.007 0.000 1.048 192 K CA 1.616 57.899 56.287 -0.007 0.000 0.927 192 K CB -0.363 32.134 32.500 -0.006 0.000 0.712 192 K HN 0.105 nan 8.250 nan 0.000 0.441 193 A N 0.692 123.507 122.820 -0.009 0.000 1.898 193 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 193 A C 1.877 179.456 177.584 -0.009 0.000 1.181 193 A CA 1.681 53.713 52.037 -0.008 0.000 0.620 193 A CB -0.389 18.605 19.000 -0.011 0.000 0.819 193 A HN 0.304 nan 8.150 nan 0.000 0.442 194 K N -0.144 120.248 120.400 -0.013 0.000 2.097 194 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 194 K C 2.270 178.862 176.600 -0.013 0.000 1.049 194 K CA 1.122 57.400 56.287 -0.015 0.000 0.933 194 K CB -0.314 32.176 32.500 -0.018 0.000 0.717 194 K HN 0.441 nan 8.250 nan 0.000 0.442 195 A N 0.962 123.775 122.820 -0.012 0.000 1.898 195 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 195 A C 2.246 179.825 177.584 -0.007 0.000 1.181 195 A CA 1.911 53.941 52.037 -0.011 0.000 0.620 195 A CB -0.657 18.338 19.000 -0.009 0.000 0.819 195 A HN 0.265 nan 8.150 nan 0.000 0.442 196 S N -0.543 115.154 115.700 -0.004 0.000 2.368 196 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 196 S C 1.949 176.551 174.600 0.002 0.000 1.030 196 S CA 1.460 59.660 58.200 0.000 0.000 0.999 196 S CB -0.467 62.735 63.200 0.003 0.000 0.844 196 S HN 0.484 nan 8.310 nan 0.000 0.459 197 L N 0.900 122.123 121.223 0.001 0.000 2.027 197 L HA -0.038 4.302 4.340 -0.001 0.000 0.206 197 L C 2.989 179.857 176.870 -0.003 0.000 1.074 197 L CA 1.210 56.053 54.840 0.004 0.000 0.745 197 L CB -0.766 41.295 42.059 0.004 0.000 0.898 197 L HN 0.419 nan 8.230 nan 0.000 0.433 198 A N 0.120 122.932 122.820 -0.013 0.000 1.908 198 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 198 A C 2.408 179.979 177.584 -0.021 0.000 1.181 198 A CA 1.831 53.853 52.037 -0.025 0.000 0.627 198 A CB -0.750 18.232 19.000 -0.030 0.000 0.818 198 A HN 0.427 nan 8.150 nan 0.000 0.445 199 A N -1.118 121.695 122.820 -0.011 0.000 2.172 199 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 199 A C 1.920 179.505 177.584 0.002 0.000 1.154 199 A CA 1.341 53.375 52.037 -0.006 0.000 0.701 199 A CB -0.396 18.604 19.000 -0.002 0.000 0.789 199 A HN 0.699 nan 8.150 nan 0.000 0.465 200 Q N -0.594 119.209 119.800 0.004 0.000 2.408 200 Q HA 0.116 4.456 4.340 -0.001 0.000 0.205 200 Q C -0.318 175.692 176.000 0.016 0.000 0.919 200 Q CA -0.029 55.782 55.803 0.014 0.000 0.932 200 Q CB 0.360 29.110 28.738 0.020 0.000 1.058 200 Q HN 0.424 nan 8.270 nan 0.000 0.517 201 V N 2.980 122.895 119.914 0.002 0.000 2.439 201 V HA 0.017 4.136 4.120 -0.001 0.000 0.271 201 V C -1.609 174.492 176.094 0.012 0.000 1.040 201 V CA -0.828 61.471 62.300 -0.002 0.000 1.002 201 V CB 0.673 32.471 31.823 -0.042 0.000 1.000 201 V HN 0.093 nan 8.190 nan 0.000 0.477 202 P HA -0.052 nan 4.420 nan 0.000 0.211 202 P C -0.156 177.241 177.300 0.161 0.000 1.179 202 P CA 1.200 64.353 63.100 0.089 0.000 0.910 202 P CB 0.237 31.993 31.700 0.093 0.000 0.785 203 F N -1.463 118.481 119.950 -0.010 0.000 2.639 203 F HA 0.382 4.909 4.527 -0.001 0.000 0.320 203 F C -2.835 172.954 175.800 -0.019 0.000 1.128 203 F CA -2.416 55.575 58.000 -0.015 0.000 1.037 203 F CB 1.385 40.379 39.000 -0.010 0.000 1.288 203 F HN -0.218 nan 8.300 nan 0.000 0.463 204 P HA 0.232 nan 4.420 nan 0.000 0.275 204 P C -2.713 174.280 177.300 -0.512 0.000 1.227 204 P CA -1.362 60.998 63.100 -1.233 0.000 0.781 204 P CB 0.825 31.966 31.700 -0.931 0.000 0.906 205 P HA 0.099 nan 4.420 nan 0.000 0.226 205 P C -0.150 177.053 177.300 -0.162 0.000 1.783 205 P CA 0.244 63.243 63.100 -0.169 0.000 0.980 205 P CB -0.194 31.459 31.700 -0.078 0.000 1.967 206 R N -0.165 120.220 120.500 -0.191 0.000 2.756 206 R HA 0.522 4.861 4.340 -0.001 0.000 0.273 206 R C -0.989 175.198 176.300 -0.187 0.000 1.030 206 R CA -1.169 54.832 56.100 -0.165 0.000 0.887 206 R CB 0.360 30.556 30.300 -0.173 0.000 1.274 206 R HN -0.118 nan 8.270 nan 0.000 0.461 207 L N 1.111 122.232 121.223 -0.170 0.000 2.417 207 L HA 0.409 4.749 4.340 -0.001 0.000 0.268 207 L C 1.013 177.681 176.870 -0.337 0.000 1.158 207 L CA -0.202 54.512 54.840 -0.210 0.000 0.819 207 L CB 0.810 42.793 42.059 -0.126 0.000 1.112 207 L HN 0.874 nan 8.230 nan 0.000 0.458 208 G N 1.963 110.371 108.800 -0.653 0.000 2.527 208 G HA2 0.329 4.289 3.960 -0.001 0.000 0.248 208 G HA3 0.329 4.289 3.960 -0.001 0.000 0.248 208 G C -0.281 174.334 174.900 -0.475 0.000 1.231 208 G CA -0.584 43.898 45.100 -1.029 0.000 0.838 208 G HN 0.605 nan 8.290 nan 0.000 0.570 209 R N 2.413 122.833 120.500 -0.133 0.000 2.368 209 R HA 0.235 4.575 4.340 -0.001 0.000 0.302 209 R C -1.719 174.803 176.300 0.371 0.000 1.002 209 R CA -1.571 54.597 56.100 0.112 0.000 0.929 209 R CB 1.669 32.008 30.300 0.064 0.000 1.073 209 R HN 0.264 nan 8.270 nan 0.000 0.464 210 P HA -0.207 nan 4.420 nan 0.000 0.217 210 P C 0.258 177.719 177.300 0.269 0.000 1.148 210 P CA 1.292 64.557 63.100 0.276 0.000 0.828 210 P CB 0.323 32.110 31.700 0.145 0.000 0.783 211 E N -0.418 119.904 120.200 0.204 0.000 2.204 211 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 211 E C 1.807 178.513 176.600 0.177 0.000 0.990 211 E CA 1.037 57.533 56.400 0.160 0.000 0.821 211 E CB -0.580 29.186 29.700 0.109 0.000 0.750 211 E HN 0.461 nan 8.360 nan 0.000 0.477 212 E N -0.550 119.797 120.200 0.245 0.000 2.152 212 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 212 E C 1.667 178.429 176.600 0.270 0.000 0.983 212 E CA 0.754 57.300 56.400 0.243 0.000 0.818 212 E CB -0.143 29.712 29.700 0.257 0.000 0.758 212 E HN 0.391 nan 8.360 nan 0.000 0.467 213 Y N 1.378 121.787 120.300 0.182 0.000 2.163 213 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 213 Y C 2.274 178.176 175.900 0.004 0.000 1.136 213 Y CA 1.395 59.489 58.100 -0.010 0.000 1.147 213 Y CB -0.295 37.992 38.460 -0.288 0.000 0.987 213 Y HN -0.026 nan 8.280 nan 0.000 0.509 214 A N 1.029 123.883 122.820 0.058 0.000 1.940 214 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 214 A C 2.411 179.954 177.584 -0.068 0.000 1.176 214 A CA 1.950 53.959 52.037 -0.047 0.000 0.631 214 A CB -1.540 17.510 19.000 0.084 0.000 0.814 214 A HN 0.674 nan 8.150 nan 0.000 0.446 215 A N -0.514 122.309 122.820 0.004 0.000 1.902 215 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 215 A C 2.130 179.718 177.584 0.007 0.000 1.181 215 A CA 1.773 53.823 52.037 0.021 0.000 0.623 215 A CB -0.591 18.437 19.000 0.047 0.000 0.818 215 A HN 0.738 nan 8.150 nan 0.000 0.443 216 L N -0.091 121.112 121.223 -0.034 0.000 2.056 216 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 216 L C 2.349 179.175 176.870 -0.074 0.000 1.078 216 L CA 1.804 56.629 54.840 -0.025 0.000 0.749 216 L CB -0.583 41.451 42.059 -0.041 0.000 0.901 216 L HN 0.140 nan 8.230 nan 0.000 0.433 217 V N -0.478 119.293 119.914 -0.238 0.000 2.287 217 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 217 V C 2.573 178.604 176.094 -0.105 0.000 1.053 217 V CA 1.833 63.988 62.300 -0.243 0.000 1.027 217 V CB -0.620 30.972 31.823 -0.385 0.000 0.646 217 V HN 0.381 nan 8.190 nan 0.000 0.447 218 L N -0.489 120.702 121.223 -0.053 0.000 2.083 218 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 218 L C 2.433 179.339 176.870 0.061 0.000 1.083 218 L CA 2.093 56.942 54.840 0.015 0.000 0.752 218 L CB -0.929 41.158 42.059 0.046 0.000 0.899 218 L HN 0.507 nan 8.230 nan 0.000 0.433 219 H N -0.860 118.203 119.070 -0.013 0.000 2.428 219 H HA -0.050 4.505 4.556 -0.002 0.000 0.296 219 H C 2.161 177.494 175.328 0.008 0.000 1.062 219 H CA 1.438 57.490 56.048 0.007 0.000 1.350 219 H CB 0.021 29.785 29.762 0.003 0.000 1.403 219 H HN 0.267 nan 8.280 nan 0.000 0.533 220 I N 0.053 120.573 120.570 -0.083 0.000 2.208 220 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 220 I C 2.086 178.136 176.117 -0.111 0.000 1.097 220 I CA 1.103 62.329 61.300 -0.123 0.000 1.363 220 I CB -0.241 37.721 38.000 -0.063 0.000 1.051 220 I HN 0.290 nan 8.210 nan 0.000 0.413 221 L N 0.148 121.340 121.223 -0.051 0.000 2.131 221 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 221 L C 2.093 179.009 176.870 0.076 0.000 1.092 221 L CA 1.442 56.310 54.840 0.046 0.000 0.759 221 L CB -0.507 41.612 42.059 0.099 0.000 0.903 221 L HN 0.302 nan 8.230 nan 0.000 0.435 222 E N -0.829 119.358 120.200 -0.021 0.000 2.478 222 E HA -0.015 4.335 4.350 -0.001 0.000 0.194 222 E C 0.315 176.846 176.600 -0.115 0.000 1.045 222 E CA -0.117 56.264 56.400 -0.032 0.000 0.868 222 E CB 0.168 29.863 29.700 -0.007 0.000 0.885 222 E HN 0.207 nan 8.360 nan 0.000 0.505 223 N N 0.987 119.551 118.700 -0.228 0.000 2.626 223 N HA 0.127 4.866 4.740 -0.001 0.000 0.242 223 N C -2.240 173.215 175.510 -0.092 0.000 1.005 223 N CA -2.240 50.684 53.050 -0.210 0.000 0.905 223 N CB 1.374 39.606 38.487 -0.426 0.000 1.128 223 N HN -0.223 nan 8.380 nan 0.000 0.512 224 P HA -0.093 nan 4.420 nan 0.000 0.218 224 P C 1.463 178.761 177.300 -0.003 0.000 1.146 224 P CA 1.064 64.165 63.100 0.001 0.000 0.813 224 P CB 0.302 32.013 31.700 0.019 0.000 0.778 225 M N -1.791 117.806 119.600 -0.006 0.000 2.557 225 M HA 0.014 4.494 4.480 -0.001 0.000 0.259 225 M C 0.686 176.988 176.300 0.004 0.000 1.086 225 M CA 0.511 55.814 55.300 0.004 0.000 1.096 225 M CB -0.959 31.648 32.600 0.013 0.000 1.424 225 M HN -0.020 nan 8.290 nan 0.000 0.488 226 L N 1.720 122.937 121.223 -0.010 0.000 2.325 226 L HA 0.137 4.476 4.340 -0.001 0.000 0.284 226 L C -0.111 176.756 176.870 -0.005 0.000 1.089 226 L CA -0.132 54.706 54.840 -0.003 0.000 0.836 226 L CB -0.096 41.955 42.059 -0.015 0.000 1.184 226 L HN 0.160 nan 8.230 nan 0.000 0.444 227 N N 1.521 120.225 118.700 0.006 0.000 2.446 227 N HA 0.359 5.099 4.740 -0.001 0.000 0.272 227 N C 0.214 175.734 175.510 0.016 0.000 1.127 227 N CA 0.361 53.415 53.050 0.006 0.000 0.896 227 N CB 1.951 40.442 38.487 0.007 0.000 1.658 227 N HN 0.541 nan 8.380 nan 0.000 0.483 228 G N 1.083 109.894 108.800 0.018 0.000 2.203 228 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 228 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 228 G C -0.012 174.908 174.900 0.034 0.000 1.012 228 G CA 1.197 46.313 45.100 0.027 0.000 0.749 228 G HN 0.807 nan 8.290 nan 0.000 0.512 229 E N -0.843 119.377 120.200 0.034 0.000 2.263 229 E HA 0.698 5.048 4.350 -0.001 0.000 0.264 229 E C -0.381 176.254 176.600 0.059 0.000 0.923 229 E CA -0.856 55.571 56.400 0.044 0.000 0.802 229 E CB 2.043 31.765 29.700 0.037 0.000 1.228 229 E HN 0.352 nan 8.360 nan 0.000 0.417 230 V N 3.090 123.053 119.914 0.081 0.000 2.384 230 V HA 0.393 4.513 4.120 -0.001 0.000 0.287 230 V C -0.741 175.413 176.094 0.100 0.000 1.020 230 V CA -0.875 61.496 62.300 0.118 0.000 0.850 230 V CB 1.534 33.489 31.823 0.220 0.000 0.987 230 V HN 0.580 nan 8.190 nan 0.000 0.436 231 V N 6.121 126.092 119.914 0.095 0.000 2.347 231 V HA 0.436 4.556 4.120 -0.001 0.000 0.280 231 V C 0.422 176.585 176.094 0.114 0.000 1.021 231 V CA -0.780 61.570 62.300 0.084 0.000 0.847 231 V CB 1.266 33.131 31.823 0.071 0.000 0.990 231 V HN 0.785 nan 8.190 nan 0.000 0.444 232 R N 3.942 124.503 120.500 0.103 0.000 2.389 232 R HA 0.432 4.771 4.340 -0.001 0.000 0.295 232 R C -0.742 175.643 176.300 0.143 0.000 1.075 232 R CA -0.565 55.617 56.100 0.136 0.000 1.005 232 R CB 0.797 31.149 30.300 0.087 0.000 0.987 232 R HN 0.481 nan 8.270 nan 0.000 0.452 233 L N 4.510 125.852 121.223 0.199 0.000 2.433 233 L HA 0.265 4.604 4.340 -0.001 0.000 0.256 233 L C -0.877 176.183 176.870 0.316 0.000 1.063 233 L CA 0.008 54.998 54.840 0.251 0.000 0.922 233 L CB 0.865 43.105 42.059 0.302 0.000 1.238 233 L HN 0.702 nan 8.230 nan 0.000 0.466 234 D N 0.990 121.510 120.400 0.199 0.000 2.567 234 D HA 0.222 4.862 4.640 -0.001 0.000 0.268 234 D C 1.025 177.367 176.300 0.070 0.000 1.448 234 D CA 0.286 54.379 54.000 0.155 0.000 0.811 234 D CB -0.045 40.850 40.800 0.158 0.000 1.192 234 D HN 0.531 nan 8.370 nan 0.000 0.488 235 G N 0.737 109.572 108.800 0.058 0.000 2.258 235 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.274 235 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.274 235 G C 1.104 176.045 174.900 0.068 0.000 1.021 235 G CA 0.936 46.061 45.100 0.041 0.000 0.798 235 G HN 1.494 nan 8.290 nan 0.000 0.507 236 A N -3.143 119.720 122.820 0.072 0.000 2.952 236 A HA -0.091 4.229 4.320 -0.001 0.000 0.252 236 A C 0.965 178.583 177.584 0.056 0.000 1.323 236 A CA 1.655 53.730 52.037 0.064 0.000 0.957 236 A CB -1.796 17.246 19.000 0.070 0.000 1.130 236 A HN 2.256 nan 8.150 nan 0.000 0.799 237 L N 0.762 122.020 121.223 0.059 0.000 2.453 237 L HA 0.586 4.926 4.340 -0.001 0.000 0.272 237 L C 0.379 177.290 176.870 0.068 0.000 1.182 237 L CA 0.508 55.382 54.840 0.058 0.000 0.858 237 L CB 0.302 42.397 42.059 0.059 0.000 1.120 237 L HN 0.279 nan 8.230 nan 0.000 0.474 238 R N 6.333 126.870 120.500 0.061 0.000 2.521 238 R HA 0.341 4.680 4.340 -0.001 0.000 0.295 238 R C -1.021 175.317 176.300 0.064 0.000 1.183 238 R CA -0.490 55.650 56.100 0.067 0.000 0.957 238 R CB 1.171 31.502 30.300 0.051 0.000 1.171 238 R HN 0.787 nan 8.270 nan 0.000 0.494 239 M N 2.167 121.813 119.600 0.078 0.000 2.269 239 M HA 0.153 4.633 4.480 -0.001 0.000 0.350 239 M C 0.914 177.249 176.300 0.058 0.000 1.429 239 M CA 0.458 55.799 55.300 0.067 0.000 1.063 239 M CB 0.654 33.301 32.600 0.078 0.000 1.841 239 M HN 0.510 nan 8.290 nan 0.000 0.455 240 A N 5.654 128.502 122.820 0.046 0.000 2.259 240 A HA 0.434 4.754 4.320 -0.001 0.000 0.278 240 A C -1.702 175.906 177.584 0.040 0.000 1.107 240 A CA -1.383 50.677 52.037 0.039 0.000 0.828 240 A CB -0.315 18.703 19.000 0.031 0.000 1.111 240 A HN 0.605 nan 8.150 nan 0.000 0.498 241 P HA -0.096 nan 4.420 nan 0.000 0.216 241 P C 0.264 177.583 177.300 0.031 0.000 1.150 241 P CA 1.389 64.510 63.100 0.035 0.000 0.843 241 P CB 0.159 31.876 31.700 0.029 0.000 0.787 242 R N 0.000 120.515 120.500 0.026 0.000 2.786 242 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 242 R CA 0.000 56.112 56.100 0.021 0.000 0.921 242 R CB 0.000 30.310 30.300 0.016 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535