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 3i64_1_B DATA FIRST_RESID 5 DATA SEQUENCE AAHIGLRALA DLATPMAVRV AATLRVADHI AAGHRTAAEI ASAAGAHADS DATA SEQUENCE LDRLLRHLVA VGLFTRDGQG VYGLTEFGEQ LRDDHAAGKR KWLDMNSAVG DATA SEQUENCE RGDLGFVELA HSIRTGQPAY PVRYGTSFWE DLGSDPVLSA SFDTLMSHHL DATA SEQUENCE ELDYTGIAAK YDWAALGHVV DVGGGSGGLL SALLTAHEDL SGTVLDLQGP DATA SEQUENCE ASAAHRRFLD TGLSGRAQVV VGSFFDPLPA GAGGYVLSAV LHDWDDLSAV DATA SEQUENCE AILRRCAEAA GSGGVVLVIE AVAGDEHAGT GMDLRMLTYF GGKERSLAEL DATA SEQUENCE GELAAQAGLA VRAAHPISYV SIVEMTAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.312 177.584 -0.454 0.000 1.274 5 A CA 0.000 51.765 52.037 -0.453 0.000 0.836 5 A CB 0.000 18.815 19.000 -0.309 0.000 0.831 6 A N -1.538 121.028 122.820 -0.423 0.000 3.384 6 A HA -0.188 4.132 4.320 -0.001 0.000 0.260 6 A C 0.650 178.142 177.584 -0.153 0.000 1.168 6 A CA 2.556 54.461 52.037 -0.221 0.000 1.253 6 A CB -2.900 16.022 19.000 -0.130 0.000 1.122 6 A HN 2.523 nan 8.150 nan 0.000 0.934 7 H N 0.110 119.168 119.070 -0.021 0.000 2.539 7 H HA 0.519 5.075 4.556 -0.001 0.000 0.267 7 H C 0.676 175.992 175.328 -0.021 0.000 0.982 7 H CA 0.190 56.226 56.048 -0.020 0.000 1.146 7 H CB -0.427 29.323 29.762 -0.020 0.000 1.382 7 H HN 0.709 nan 8.280 nan 0.000 0.577 8 I N -0.320 120.344 120.570 0.155 0.000 2.664 8 I HA 0.506 4.676 4.170 -0.001 0.000 0.308 8 I C 1.102 177.242 176.117 0.038 0.000 0.984 8 I CA -1.436 59.935 61.300 0.119 0.000 1.213 8 I CB 0.379 38.445 38.000 0.110 0.000 1.379 8 I HN 0.215 nan 8.210 nan 0.000 0.501 9 G N 2.433 111.251 108.800 0.029 0.000 2.349 9 G HA2 0.070 4.030 3.960 -0.001 0.000 0.232 9 G HA3 0.070 4.030 3.960 -0.001 0.000 0.232 9 G C 0.758 175.658 174.900 -0.000 0.000 1.240 9 G CA -0.201 44.906 45.100 0.012 0.000 0.870 9 G HN 0.827 nan 8.290 nan 0.000 0.528 10 L N 2.029 123.248 121.223 -0.005 0.000 2.042 10 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 10 L C 2.878 179.740 176.870 -0.013 0.000 1.076 10 L CA 1.895 56.727 54.840 -0.013 0.000 0.749 10 L CB -0.322 41.730 42.059 -0.012 0.000 0.893 10 L HN 0.654 nan 8.230 nan 0.000 0.432 11 R N -0.610 119.886 120.500 -0.008 0.000 2.120 11 R HA -0.077 4.263 4.340 -0.001 0.000 0.234 11 R C 2.199 178.496 176.300 -0.006 0.000 1.123 11 R CA 1.133 57.228 56.100 -0.007 0.000 0.975 11 R CB -0.590 29.708 30.300 -0.004 0.000 0.866 11 R HN 0.552 nan 8.270 nan 0.000 0.446 12 A N 1.317 124.137 122.820 -0.001 0.000 1.872 12 A HA -0.124 4.196 4.320 -0.001 0.000 0.214 12 A C 2.086 179.665 177.584 -0.009 0.000 1.187 12 A CA 0.816 52.855 52.037 0.003 0.000 0.614 12 A CB -0.415 18.592 19.000 0.011 0.000 0.826 12 A HN 0.232 nan 8.150 nan 0.000 0.442 13 L N -0.618 120.593 121.223 -0.020 0.000 2.187 13 L HA -0.035 4.305 4.340 -0.001 0.000 0.213 13 L C 2.229 179.074 176.870 -0.041 0.000 1.100 13 L CA 1.967 56.783 54.840 -0.039 0.000 0.765 13 L CB -0.228 41.801 42.059 -0.050 0.000 0.904 13 L HN 0.318 nan 8.230 nan 0.000 0.437 14 A N -1.778 121.023 122.820 -0.031 0.000 2.348 14 A HA 0.089 4.408 4.320 -0.001 0.000 0.224 14 A C 0.604 178.172 177.584 -0.026 0.000 1.227 14 A CA 0.025 52.042 52.037 -0.032 0.000 0.885 14 A CB -0.586 18.398 19.000 -0.027 0.000 0.933 14 A HN 0.473 nan 8.150 nan 0.000 0.506 15 D N -0.254 120.135 120.400 -0.017 0.000 2.525 15 D HA 0.138 4.777 4.640 -0.001 0.000 0.235 15 D C 0.833 177.126 176.300 -0.013 0.000 1.137 15 D CA 0.554 54.548 54.000 -0.009 0.000 0.868 15 D CB 0.371 41.177 40.800 0.010 0.000 1.180 15 D HN 0.202 nan 8.370 nan 0.000 0.465 16 L N 3.381 124.595 121.223 -0.016 0.000 2.577 16 L HA 0.208 4.547 4.340 -0.001 0.000 0.225 16 L C 2.372 179.234 176.870 -0.014 0.000 1.053 16 L CA 0.412 55.242 54.840 -0.016 0.000 0.866 16 L CB -0.439 41.608 42.059 -0.020 0.000 1.132 16 L HN 0.581 nan 8.230 nan 0.000 0.486 17 A N 0.378 123.176 122.820 -0.036 0.000 1.903 17 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 17 A C 2.312 179.876 177.584 -0.032 0.000 1.191 17 A CA 2.846 54.834 52.037 -0.083 0.000 0.638 17 A CB -1.035 17.859 19.000 -0.177 0.000 0.823 17 A HN 0.351 nan 8.150 nan 0.000 0.451 18 T N -0.019 114.583 114.554 0.081 0.000 2.668 18 T HA -0.063 4.287 4.350 -0.001 0.000 0.262 18 T C -0.182 174.584 174.700 0.110 0.000 1.045 18 T CA 1.691 63.931 62.100 0.232 0.000 1.152 18 T CB -0.996 68.016 68.868 0.241 0.000 0.864 18 T HN 0.507 nan 8.240 nan 0.000 0.419 19 P HA -0.059 nan 4.420 nan 0.000 0.218 19 P C 1.430 178.756 177.300 0.043 0.000 1.148 19 P CA 1.077 64.200 63.100 0.037 0.000 0.822 19 P CB -0.053 31.653 31.700 0.010 0.000 0.784 20 M N 0.154 119.776 119.600 0.037 0.000 2.193 20 M HA 0.079 4.558 4.480 -0.001 0.000 0.265 20 M C 2.192 178.518 176.300 0.044 0.000 1.071 20 M CA 1.222 56.542 55.300 0.034 0.000 1.140 20 M CB -1.654 30.954 32.600 0.013 0.000 1.369 20 M HN -0.121 nan 8.290 nan 0.000 0.423 21 A N -1.170 121.685 122.820 0.058 0.000 1.933 21 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 21 A C 2.227 179.866 177.584 0.091 0.000 1.175 21 A CA 1.792 53.883 52.037 0.090 0.000 0.628 21 A CB -1.045 18.063 19.000 0.181 0.000 0.814 21 A HN 0.314 nan 8.150 nan 0.000 0.444 22 V N -0.140 119.819 119.914 0.075 0.000 2.307 22 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 22 V C 2.609 178.735 176.094 0.053 0.000 1.045 22 V CA 2.158 64.487 62.300 0.048 0.000 1.024 22 V CB -0.744 31.097 31.823 0.029 0.000 0.651 22 V HN 0.530 nan 8.190 nan 0.000 0.449 23 R N -0.559 119.976 120.500 0.057 0.000 2.120 23 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 23 R C 2.179 178.512 176.300 0.055 0.000 1.123 23 R CA 1.199 57.337 56.100 0.063 0.000 0.975 23 R CB -0.434 29.908 30.300 0.071 0.000 0.866 23 R HN 0.386 nan 8.270 nan 0.000 0.446 24 V N 0.723 120.668 119.914 0.051 0.000 2.453 24 V HA -0.181 3.939 4.120 -0.001 0.000 0.247 24 V C 2.366 178.483 176.094 0.039 0.000 1.048 24 V CA 1.826 64.151 62.300 0.042 0.000 1.049 24 V CB -0.465 31.381 31.823 0.039 0.000 0.672 24 V HN 0.386 nan 8.190 nan 0.000 0.457 25 A N 0.115 122.972 122.820 0.061 0.000 1.902 25 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 25 A C 2.429 180.039 177.584 0.043 0.000 1.181 25 A CA 2.049 54.132 52.037 0.077 0.000 0.623 25 A CB -0.762 18.339 19.000 0.168 0.000 0.818 25 A HN 0.555 nan 8.150 nan 0.000 0.443 26 A N -1.012 121.836 122.820 0.046 0.000 1.902 26 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 26 A C 2.281 179.872 177.584 0.011 0.000 1.181 26 A CA 2.299 54.356 52.037 0.033 0.000 0.623 26 A CB -1.226 17.804 19.000 0.050 0.000 0.818 26 A HN 0.431 nan 8.150 nan 0.000 0.443 27 T N 0.256 114.820 114.554 0.016 0.000 2.867 27 T HA 0.030 4.380 4.350 -0.001 0.000 0.268 27 T C 1.504 176.194 174.700 -0.018 0.000 1.057 27 T CA 1.149 63.254 62.100 0.008 0.000 1.136 27 T CB -0.238 68.643 68.868 0.021 0.000 0.874 27 T HN 0.365 nan 8.240 nan 0.000 0.466 28 L N 0.336 121.534 121.223 -0.041 0.000 2.591 28 L HA 0.265 4.605 4.340 -0.001 0.000 0.228 28 L C 0.533 177.261 176.870 -0.238 0.000 1.133 28 L CA 0.071 54.859 54.840 -0.086 0.000 0.880 28 L CB -0.269 41.748 42.059 -0.070 0.000 1.033 28 L HN 0.227 nan 8.230 nan 0.000 0.450 29 R N -1.535 118.849 120.500 -0.193 0.000 3.422 29 R HA -0.155 4.185 4.340 -0.001 0.000 0.267 29 R C 1.076 177.071 176.300 -0.508 0.000 1.074 29 R CA 0.282 56.221 56.100 -0.268 0.000 0.718 29 R CB -2.601 27.559 30.300 -0.233 0.000 1.157 29 R HN 0.135 nan 8.270 nan 0.000 0.440 30 V N -0.224 119.489 119.914 -0.335 0.000 2.332 30 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 30 V C 2.735 178.696 176.094 -0.221 0.000 1.055 30 V CA 2.370 64.475 62.300 -0.325 0.000 1.038 30 V CB -0.588 31.113 31.823 -0.205 0.000 0.651 30 V HN 0.703 nan 8.190 nan 0.000 0.450 31 A N -0.197 122.600 122.820 -0.038 0.000 1.978 31 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 31 A C 2.004 179.609 177.584 0.035 0.000 1.170 31 A CA 2.017 54.102 52.037 0.080 0.000 0.636 31 A CB -0.538 18.575 19.000 0.188 0.000 0.810 31 A HN 0.556 nan 8.150 nan 0.000 0.448 32 D N -0.965 119.427 120.400 -0.012 0.000 2.149 32 D HA -0.085 4.555 4.640 -0.001 0.000 0.201 32 D C 1.629 178.020 176.300 0.152 0.000 0.972 32 D CA 1.247 55.282 54.000 0.059 0.000 0.835 32 D CB -0.514 40.320 40.800 0.057 0.000 0.966 32 D HN 0.754 nan 8.370 nan 0.000 0.476 33 H N -0.035 119.007 119.070 -0.047 0.000 2.462 33 H HA 0.061 4.617 4.556 -0.001 0.000 0.292 33 H C 2.182 177.531 175.328 0.035 0.000 1.049 33 H CA 0.116 56.113 56.048 -0.086 0.000 1.334 33 H CB 0.468 30.102 29.762 -0.214 0.000 1.404 33 H HN 0.109 nan 8.280 nan 0.000 0.544 34 I N 0.696 121.332 120.570 0.110 0.000 2.193 34 I HA -0.180 3.989 4.170 -0.001 0.000 0.240 34 I C 2.779 178.960 176.117 0.108 0.000 1.084 34 I CA 0.769 62.116 61.300 0.078 0.000 1.365 34 I CB -0.236 37.747 38.000 -0.028 0.000 1.064 34 I HN 0.241 nan 8.210 nan 0.000 0.410 35 A N 0.771 123.653 122.820 0.103 0.000 1.972 35 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 35 A C 2.343 179.991 177.584 0.107 0.000 1.169 35 A CA 1.654 53.751 52.037 0.099 0.000 0.635 35 A CB -0.699 18.357 19.000 0.095 0.000 0.810 35 A HN 0.434 nan 8.150 nan 0.000 0.446 36 A N -2.058 120.849 122.820 0.145 0.000 2.239 36 A HA 0.394 4.713 4.320 -0.001 0.000 0.209 36 A C 1.779 179.463 177.584 0.167 0.000 1.171 36 A CA 1.390 53.523 52.037 0.160 0.000 0.768 36 A CB -0.824 18.289 19.000 0.188 0.000 0.790 36 A HN 1.786 nan 8.150 nan 0.000 0.478 37 G N -1.569 107.314 108.800 0.138 0.000 2.391 37 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.204 37 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.204 37 G C 0.007 174.890 174.900 -0.029 0.000 1.012 37 G CA 0.043 45.154 45.100 0.018 0.000 0.651 37 G HN 0.658 nan 8.290 nan 0.000 0.494 38 H N 1.376 120.456 119.070 0.016 0.000 3.015 38 H HA 0.611 5.166 4.556 -0.001 0.000 0.268 38 H C 1.418 176.767 175.328 0.034 0.000 1.113 38 H CA 0.164 56.222 56.048 0.016 0.000 1.479 38 H CB 0.612 30.376 29.762 0.003 0.000 1.493 38 H HN 0.379 nan 8.280 nan 0.000 0.486 39 R N 1.428 121.999 120.500 0.118 0.000 2.437 39 R HA 0.087 4.427 4.340 -0.001 0.000 0.257 39 R C 0.051 176.462 176.300 0.186 0.000 0.927 39 R CA 0.234 56.408 56.100 0.124 0.000 1.078 39 R CB 0.640 30.984 30.300 0.074 0.000 1.161 39 R HN 0.592 nan 8.270 nan 0.000 0.529 40 T N -3.436 111.215 114.554 0.163 0.000 2.885 40 T HA 0.552 4.901 4.350 -0.001 0.000 0.285 40 T C 1.248 176.051 174.700 0.173 0.000 1.019 40 T CA -0.356 61.864 62.100 0.201 0.000 1.010 40 T CB 2.310 71.238 68.868 0.100 0.000 1.022 40 T HN -0.015 nan 8.240 nan 0.000 0.466 41 A N 2.511 125.463 122.820 0.220 0.000 1.909 41 A HA -0.072 4.247 4.320 -0.001 0.000 0.221 41 A C 2.637 180.242 177.584 0.036 0.000 1.223 41 A CA 2.832 54.915 52.037 0.076 0.000 0.658 41 A CB -1.649 17.416 19.000 0.108 0.000 0.831 41 A HN 1.537 nan 8.150 nan 0.000 0.462 42 A N -0.471 122.375 122.820 0.044 0.000 1.917 42 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 42 A C 1.915 179.517 177.584 0.030 0.000 1.182 42 A CA 1.999 54.046 52.037 0.017 0.000 0.633 42 A CB -0.611 18.399 19.000 0.016 0.000 0.819 42 A HN 0.742 nan 8.150 nan 0.000 0.448 43 E N -0.268 119.970 120.200 0.063 0.000 2.016 43 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 43 E C 1.934 178.600 176.600 0.110 0.000 0.985 43 E CA 1.098 57.565 56.400 0.112 0.000 0.802 43 E CB -0.368 29.418 29.700 0.144 0.000 0.762 43 E HN 0.647 nan 8.360 nan 0.000 0.448 44 I N 1.769 122.395 120.570 0.093 0.000 2.248 44 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 44 I C 2.582 178.728 176.117 0.047 0.000 1.107 44 I CA 1.070 62.407 61.300 0.062 0.000 1.373 44 I CB -0.457 37.532 38.000 -0.019 0.000 1.055 44 I HN 0.116 nan 8.210 nan 0.000 0.418 45 A N 1.036 123.863 122.820 0.012 0.000 1.855 45 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 45 A C 2.527 180.113 177.584 0.004 0.000 1.191 45 A CA 2.215 54.252 52.037 0.001 0.000 0.613 45 A CB -0.956 18.027 19.000 -0.027 0.000 0.829 45 A HN 0.514 nan 8.150 nan 0.000 0.442 46 S N 0.143 115.842 115.700 -0.001 0.000 2.419 46 S HA 0.057 4.526 4.470 -0.001 0.000 0.233 46 S C 1.991 176.569 174.600 -0.037 0.000 1.016 46 S CA 1.310 59.505 58.200 -0.008 0.000 0.974 46 S CB -0.557 62.646 63.200 0.005 0.000 0.786 46 S HN 0.873 nan 8.310 nan 0.000 0.492 47 A N 1.583 124.352 122.820 -0.085 0.000 1.929 47 A HA 0.504 4.824 4.320 -0.001 0.000 0.216 47 A C 2.379 179.845 177.584 -0.196 0.000 1.176 47 A CA 1.344 53.195 52.037 -0.310 0.000 0.628 47 A CB -1.050 17.507 19.000 -0.737 0.000 0.816 47 A HN 0.853 nan 8.150 nan 0.000 0.444 48 A N -1.955 120.915 122.820 0.084 0.000 2.147 48 A HA 0.444 4.764 4.320 -0.001 0.000 0.211 48 A C 1.573 179.204 177.584 0.078 0.000 1.160 48 A CA 1.113 53.284 52.037 0.223 0.000 0.781 48 A CB -0.571 18.526 19.000 0.163 0.000 0.842 48 A HN 1.923 nan 8.150 nan 0.000 0.475 49 G N -1.200 107.622 108.800 0.036 0.000 2.370 49 G HA2 0.267 4.226 3.960 -0.001 0.000 0.268 49 G HA3 0.267 4.226 3.960 -0.001 0.000 0.268 49 G C 0.077 174.996 174.900 0.032 0.000 1.122 49 G CA 0.342 45.457 45.100 0.025 0.000 0.963 49 G HN 1.521 nan 8.290 nan 0.000 0.500 50 A N -0.517 122.322 122.820 0.031 0.000 2.387 50 A HA 0.847 5.167 4.320 -0.001 0.000 0.298 50 A C -0.115 177.504 177.584 0.059 0.000 1.165 50 A CA -0.366 51.700 52.037 0.048 0.000 0.814 50 A CB 0.945 19.967 19.000 0.036 0.000 1.357 50 A HN 1.414 nan 8.150 nan 0.000 0.443 51 H N 0.781 119.853 119.070 0.004 0.000 2.944 51 H HA 0.458 5.013 4.556 -0.001 0.000 0.278 51 H C 1.173 176.505 175.328 0.007 0.000 1.083 51 H CA 0.471 56.523 56.048 0.005 0.000 1.479 51 H CB 0.973 30.738 29.762 0.004 0.000 1.486 51 H HN 0.724 nan 8.280 nan 0.000 0.493 52 A N 4.172 126.773 122.820 -0.365 0.000 1.896 52 A HA -0.292 4.027 4.320 -0.001 0.000 0.220 52 A C 2.251 179.728 177.584 -0.178 0.000 1.206 52 A CA 2.140 54.036 52.037 -0.235 0.000 0.647 52 A CB -0.590 18.283 19.000 -0.213 0.000 0.828 52 A HN 0.905 nan 8.150 nan 0.000 0.455 53 D N -0.850 119.370 120.400 -0.301 0.000 2.097 53 D HA -0.082 4.558 4.640 -0.001 0.000 0.197 53 D C 2.201 178.592 176.300 0.153 0.000 0.984 53 D CA 1.564 55.565 54.000 0.002 0.000 0.826 53 D CB 0.015 40.883 40.800 0.114 0.000 0.973 53 D HN 0.388 nan 8.370 nan 0.000 0.460 54 S N 1.179 117.107 115.700 0.379 0.000 2.359 54 S HA -0.132 4.337 4.470 -0.001 0.000 0.224 54 S C 1.934 176.601 174.600 0.111 0.000 1.035 54 S CA 0.338 58.671 58.200 0.222 0.000 1.018 54 S CB -0.394 62.930 63.200 0.207 0.000 0.876 54 S HN 0.350 nan 8.310 nan 0.000 0.448 55 L N 2.017 123.291 121.223 0.085 0.000 2.079 55 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 55 L C 1.995 178.857 176.870 -0.013 0.000 1.081 55 L CA 2.228 57.079 54.840 0.018 0.000 0.752 55 L CB -1.175 40.877 42.059 -0.013 0.000 0.896 55 L HN 0.277 nan 8.230 nan 0.000 0.433 56 D N -0.320 120.089 120.400 0.013 0.000 2.097 56 D HA -0.211 4.429 4.640 -0.001 0.000 0.195 56 D C 2.275 178.618 176.300 0.072 0.000 0.989 56 D CA 1.333 55.354 54.000 0.035 0.000 0.827 56 D CB 0.099 40.953 40.800 0.091 0.000 0.966 56 D HN 0.311 nan 8.370 nan 0.000 0.456 57 R N -0.187 120.361 120.500 0.081 0.000 2.105 57 R HA -0.133 4.207 4.340 -0.001 0.000 0.239 57 R C 2.329 178.690 176.300 0.103 0.000 1.135 57 R CA 0.881 57.036 56.100 0.091 0.000 0.967 57 R CB -0.727 29.616 30.300 0.072 0.000 0.861 57 R HN 0.293 nan 8.270 nan 0.000 0.442 58 L N 1.486 122.756 121.223 0.078 0.000 1.994 58 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 58 L C 2.167 179.122 176.870 0.142 0.000 1.071 58 L CA 1.585 56.485 54.840 0.100 0.000 0.745 58 L CB -0.543 41.554 42.059 0.063 0.000 0.892 58 L HN 0.085 nan 8.230 nan 0.000 0.431 59 L N -0.654 120.602 121.223 0.055 0.000 2.012 59 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 59 L C 2.858 179.856 176.870 0.213 0.000 1.073 59 L CA 1.309 56.174 54.840 0.042 0.000 0.748 59 L CB -0.790 40.971 42.059 -0.497 0.000 0.891 59 L HN 0.280 nan 8.230 nan 0.000 0.431 60 R N -0.505 120.128 120.500 0.222 0.000 2.113 60 R HA -0.263 4.076 4.340 -0.001 0.000 0.244 60 R C 2.221 178.635 176.300 0.190 0.000 1.142 60 R CA 2.093 58.338 56.100 0.242 0.000 0.953 60 R CB -1.203 29.214 30.300 0.195 0.000 0.860 60 R HN 0.480 nan 8.270 nan 0.000 0.438 61 H N 0.803 119.934 119.070 0.101 0.000 2.387 61 H HA 0.033 4.588 4.556 -0.001 0.000 0.299 61 H C 1.996 177.361 175.328 0.061 0.000 1.090 61 H CA 1.364 57.452 56.048 0.067 0.000 1.332 61 H CB -0.173 29.618 29.762 0.047 0.000 1.386 61 H HN 0.068 nan 8.280 nan 0.000 0.516 62 L N 0.274 121.515 121.223 0.030 0.000 2.313 62 L HA -0.060 4.280 4.340 -0.001 0.000 0.214 62 L C 2.426 179.267 176.870 -0.049 0.000 1.119 62 L CA 0.844 55.650 54.840 -0.056 0.000 0.809 62 L CB -0.172 41.930 42.059 0.073 0.000 0.933 62 L HN 0.364 nan 8.230 nan 0.000 0.449 63 V N -3.313 116.668 119.914 0.112 0.000 2.591 63 V HA -0.014 4.105 4.120 -0.001 0.000 0.249 63 V C 2.510 178.606 176.094 0.003 0.000 1.053 63 V CA 1.304 63.684 62.300 0.133 0.000 1.068 63 V CB -0.759 31.204 31.823 0.232 0.000 0.689 63 V HN 0.237 nan 8.190 nan 0.000 0.462 64 A N 0.717 123.510 122.820 -0.046 0.000 1.930 64 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 64 A C 2.318 179.806 177.584 -0.160 0.000 1.175 64 A CA 2.093 54.074 52.037 -0.094 0.000 0.627 64 A CB -0.820 18.118 19.000 -0.103 0.000 0.815 64 A HN 0.513 nan 8.150 nan 0.000 0.443 65 V N -1.096 118.673 119.914 -0.242 0.000 2.515 65 V HA 0.156 4.275 4.120 -0.001 0.000 0.250 65 V C 1.792 177.766 176.094 -0.200 0.000 1.058 65 V CA 1.431 63.590 62.300 -0.236 0.000 1.064 65 V CB -1.155 30.511 31.823 -0.261 0.000 0.675 65 V HN 1.233 nan 8.190 nan 0.000 0.461 66 G N -0.692 108.004 108.800 -0.174 0.000 2.186 66 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.130 66 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.130 66 G C 0.320 175.133 174.900 -0.146 0.000 1.031 66 G CA 0.187 45.191 45.100 -0.160 0.000 0.697 66 G HN 0.357 nan 8.290 nan 0.000 0.494 67 L N -1.494 119.591 121.223 -0.230 0.000 2.537 67 L HA 0.504 4.843 4.340 -0.001 0.000 0.224 67 L C 0.537 177.124 176.870 -0.472 0.000 1.065 67 L CA 0.507 55.102 54.840 -0.409 0.000 0.860 67 L CB 0.110 41.721 42.059 -0.747 0.000 1.086 67 L HN 0.168 nan 8.230 nan 0.000 0.482 68 F N -0.660 119.335 119.950 0.076 0.000 2.640 68 F HA 0.500 5.027 4.527 -0.001 0.000 0.324 68 F C 0.327 176.196 175.800 0.115 0.000 1.077 68 F CA -1.442 56.627 58.000 0.114 0.000 0.965 68 F CB 1.535 40.629 39.000 0.157 0.000 1.351 68 F HN -0.299 nan 8.300 nan 0.000 0.487 69 T N -0.338 114.430 114.554 0.357 0.000 2.893 69 T HA 0.758 5.107 4.350 -0.001 0.000 0.291 69 T C -1.072 173.695 174.700 0.112 0.000 1.028 69 T CA -0.850 61.359 62.100 0.181 0.000 0.995 69 T CB 2.483 71.419 68.868 0.114 0.000 1.051 69 T HN 0.750 nan 8.240 nan 0.000 0.470 70 R N 1.758 122.244 120.500 -0.023 0.000 2.651 70 R HA 0.619 4.959 4.340 -0.001 0.000 0.278 70 R C -1.972 174.224 176.300 -0.174 0.000 1.010 70 R CA -0.456 55.481 56.100 -0.271 0.000 0.896 70 R CB 2.108 32.123 30.300 -0.476 0.000 1.211 70 R HN 1.112 nan 8.270 nan 0.000 0.456 71 D N 1.260 121.542 120.400 -0.197 0.000 2.639 71 D HA 0.473 5.112 4.640 -0.001 0.000 0.271 71 D C 0.673 176.910 176.300 -0.105 0.000 1.254 71 D CA 0.051 53.983 54.000 -0.113 0.000 0.810 71 D CB 0.607 41.367 40.800 -0.067 0.000 1.351 71 D HN 0.623 nan 8.370 nan 0.000 0.427 72 G N 0.610 109.369 108.800 -0.067 0.000 2.699 72 G HA2 -0.465 3.494 3.960 -0.001 0.000 0.351 72 G HA3 -0.465 3.494 3.960 -0.001 0.000 0.351 72 G C 0.682 175.547 174.900 -0.059 0.000 1.191 72 G CA 1.064 46.133 45.100 -0.052 0.000 0.953 72 G HN 0.834 nan 8.290 nan 0.000 0.557 73 Q N 2.194 121.959 119.800 -0.057 0.000 2.247 73 Q HA 0.427 4.767 4.340 -0.001 0.000 0.234 73 Q C 1.252 177.207 176.000 -0.074 0.000 0.899 73 Q CA 0.987 56.760 55.803 -0.050 0.000 0.951 73 Q CB -0.857 27.862 28.738 -0.032 0.000 1.057 73 Q HN 2.083 nan 8.270 nan 0.000 0.444 74 G N 0.336 109.055 108.800 -0.135 0.000 2.289 74 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.280 74 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.280 74 G C -0.184 174.530 174.900 -0.311 0.000 1.089 74 G CA 0.257 45.209 45.100 -0.248 0.000 0.939 74 G HN 0.566 nan 8.290 nan 0.000 0.499 75 V N -1.892 117.858 119.914 -0.272 0.000 2.364 75 V HA 0.737 4.857 4.120 -0.001 0.000 0.272 75 V C 0.242 176.193 176.094 -0.238 0.000 1.036 75 V CA -1.893 60.309 62.300 -0.163 0.000 0.880 75 V CB 0.343 32.123 31.823 -0.072 0.000 0.991 75 V HN 0.254 nan 8.190 nan 0.000 0.460 76 Y N 3.056 123.345 120.300 -0.019 0.000 2.301 76 Y HA 0.760 5.309 4.550 -0.001 0.000 0.325 76 Y C 1.016 176.904 175.900 -0.020 0.000 1.203 76 Y CA 0.387 58.466 58.100 -0.035 0.000 1.255 76 Y CB 1.994 40.374 38.460 -0.134 0.000 1.232 76 Y HN 0.957 nan 8.280 nan 0.000 0.501 77 G N 2.447 111.358 108.800 0.185 0.000 2.731 77 G HA2 0.518 4.477 3.960 -0.001 0.000 0.298 77 G HA3 0.518 4.477 3.960 -0.001 0.000 0.298 77 G C -1.829 173.221 174.900 0.251 0.000 1.424 77 G CA -0.886 44.309 45.100 0.158 0.000 1.029 77 G HN 0.338 nan 8.290 nan 0.000 0.518 78 L N 1.772 123.147 121.223 0.254 0.000 2.483 78 L HA 0.377 4.716 4.340 -0.001 0.000 0.276 78 L C 1.655 178.657 176.870 0.220 0.000 1.213 78 L CA 0.038 55.077 54.840 0.332 0.000 0.843 78 L CB 0.618 42.827 42.059 0.248 0.000 1.107 78 L HN 0.766 nan 8.230 nan 0.000 0.487 79 T N -1.781 112.889 114.554 0.193 0.000 2.884 79 T HA 0.217 4.566 4.350 -0.001 0.000 0.277 79 T C 0.952 175.732 174.700 0.133 0.000 0.976 79 T CA -0.430 61.752 62.100 0.138 0.000 0.956 79 T CB 0.744 69.678 68.868 0.110 0.000 1.113 79 T HN 0.700 nan 8.240 nan 0.000 0.554 80 E N -0.424 119.855 120.200 0.132 0.000 2.273 80 E HA -0.198 4.152 4.350 -0.001 0.000 0.198 80 E C 0.943 177.635 176.600 0.153 0.000 1.002 80 E CA 1.211 57.692 56.400 0.134 0.000 0.828 80 E CB -0.162 29.622 29.700 0.140 0.000 0.747 80 E HN 0.677 nan 8.360 nan 0.000 0.491 81 F N 0.465 120.395 119.950 -0.034 0.000 2.222 81 F HA 0.241 4.768 4.527 -0.001 0.000 0.285 81 F C 2.510 178.242 175.800 -0.113 0.000 1.068 81 F CA 1.357 59.310 58.000 -0.078 0.000 1.265 81 F CB -0.790 38.154 39.000 -0.094 0.000 1.087 81 F HN 0.093 nan 8.300 nan 0.000 0.511 82 G N -0.113 108.722 108.800 0.059 0.000 2.549 82 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.222 82 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.222 82 G C 1.635 176.531 174.900 -0.007 0.000 1.100 82 G CA 0.933 46.001 45.100 -0.054 0.000 0.739 82 G HN 0.248 nan 8.290 nan 0.000 0.577 83 E N 0.636 120.822 120.200 -0.023 0.000 2.085 83 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 83 E C 2.650 179.114 176.600 -0.227 0.000 0.994 83 E CA 0.990 57.367 56.400 -0.039 0.000 0.801 83 E CB -0.267 29.434 29.700 0.002 0.000 0.743 83 E HN 0.664 nan 8.360 nan 0.000 0.453 84 Q N -0.111 119.395 119.800 -0.490 0.000 2.508 84 Q HA -0.054 4.286 4.340 -0.001 0.000 0.214 84 Q C 2.049 177.846 176.000 -0.339 0.000 0.979 84 Q CA 0.342 55.666 55.803 -0.799 0.000 0.911 84 Q CB -0.023 28.283 28.738 -0.721 0.000 0.969 84 Q HN 0.281 nan 8.270 nan 0.000 0.504 85 L N 1.010 122.137 121.223 -0.160 0.000 2.446 85 L HA 0.030 4.369 4.340 -0.001 0.000 0.219 85 L C 0.755 177.634 176.870 0.014 0.000 1.116 85 L CA 0.067 54.884 54.840 -0.039 0.000 0.844 85 L CB 0.083 42.158 42.059 0.027 0.000 0.970 85 L HN 0.218 nan 8.230 nan 0.000 0.457 86 R N -0.614 119.902 120.500 0.027 0.000 2.390 86 R HA 0.056 4.395 4.340 -0.001 0.000 0.291 86 R C 0.374 176.720 176.300 0.076 0.000 1.070 86 R CA -0.470 55.666 56.100 0.060 0.000 1.014 86 R CB 0.689 31.038 30.300 0.082 0.000 1.007 86 R HN -0.149 nan 8.270 nan 0.000 0.466 87 D N 1.801 122.236 120.400 0.058 0.000 2.149 87 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 87 D C 0.644 176.982 176.300 0.063 0.000 1.001 87 D CA 1.893 55.924 54.000 0.051 0.000 0.849 87 D CB -0.061 40.759 40.800 0.033 0.000 0.939 87 D HN 0.777 nan 8.370 nan 0.000 0.449 88 D N -1.505 118.938 120.400 0.072 0.000 2.400 88 D HA -0.027 4.612 4.640 -0.001 0.000 0.243 88 D C 0.153 176.505 176.300 0.085 0.000 1.184 88 D CA -0.172 53.866 54.000 0.063 0.000 0.853 88 D CB -0.928 39.904 40.800 0.053 0.000 0.944 88 D HN 0.325 nan 8.370 nan 0.000 0.501 89 H N -0.639 118.440 119.070 0.016 0.000 2.482 89 H HA 0.597 5.153 4.556 -0.001 0.000 0.344 89 H C 1.320 176.662 175.328 0.022 0.000 1.151 89 H CA 0.049 56.106 56.048 0.016 0.000 1.300 89 H CB 1.748 31.514 29.762 0.007 0.000 1.494 89 H HN -0.074 nan 8.280 nan 0.000 0.542 90 A N 4.087 126.528 122.820 -0.632 0.000 1.865 90 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 90 A C 2.442 179.993 177.584 -0.054 0.000 1.191 90 A CA 2.103 53.955 52.037 -0.309 0.000 0.623 90 A CB -1.512 17.274 19.000 -0.355 0.000 0.826 90 A HN 0.868 nan 8.150 nan 0.000 0.444 91 A N -1.474 121.387 122.820 0.068 0.000 1.892 91 A HA 0.243 4.563 4.320 -0.001 0.000 0.218 91 A C 2.185 179.931 177.584 0.270 0.000 1.188 91 A CA 2.085 54.275 52.037 0.255 0.000 0.631 91 A CB -1.418 17.782 19.000 0.333 0.000 0.822 91 A HN 2.220 nan 8.150 nan 0.000 0.447 92 G N -1.092 107.838 108.800 0.216 0.000 2.289 92 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.280 92 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.280 92 G C 0.529 175.534 174.900 0.175 0.000 1.089 92 G CA 0.760 45.906 45.100 0.077 0.000 0.939 92 G HN 0.627 nan 8.290 nan 0.000 0.499 93 K N -0.637 119.884 120.400 0.201 0.000 2.166 93 K HA 0.141 4.461 4.320 -0.001 0.000 0.201 93 K C 2.423 179.161 176.600 0.230 0.000 1.052 93 K CA 0.434 56.861 56.287 0.234 0.000 0.969 93 K CB 0.081 32.633 32.500 0.086 0.000 0.761 93 K HN 0.297 nan 8.250 nan 0.000 0.459 94 R N 2.598 123.174 120.500 0.126 0.000 2.133 94 R HA -0.229 4.110 4.340 -0.001 0.000 0.247 94 R C 2.049 178.409 176.300 0.101 0.000 1.151 94 R CA 2.222 58.377 56.100 0.091 0.000 0.971 94 R CB -0.122 30.209 30.300 0.051 0.000 0.866 94 R HN 0.257 nan 8.270 nan 0.000 0.447 95 K N -1.395 119.055 120.400 0.084 0.000 2.097 95 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 95 K C 1.781 178.381 176.600 0.001 0.000 1.049 95 K CA 1.647 57.929 56.287 -0.008 0.000 0.933 95 K CB -0.503 31.922 32.500 -0.126 0.000 0.717 95 K HN 0.215 nan 8.250 nan 0.000 0.442 96 W N 1.586 122.919 121.300 0.055 0.000 2.436 96 W HA 0.110 4.769 4.660 -0.001 0.000 0.284 96 W C 1.816 178.388 176.519 0.089 0.000 1.225 96 W CA 0.435 57.835 57.345 0.092 0.000 1.271 96 W CB -0.124 29.396 29.460 0.100 0.000 1.114 96 W HN -0.051 nan 8.180 nan 0.000 0.559 97 L N -0.815 120.571 121.223 0.272 0.000 2.209 97 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 97 L C 1.124 178.069 176.870 0.125 0.000 1.094 97 L CA 0.353 55.300 54.840 0.179 0.000 0.790 97 L CB -0.803 41.334 42.059 0.131 0.000 0.932 97 L HN -0.204 nan 8.230 nan 0.000 0.447 98 D N 1.083 121.540 120.400 0.096 0.000 2.583 98 D HA -0.121 4.519 4.640 -0.001 0.000 0.232 98 D C 0.853 177.193 176.300 0.066 0.000 1.128 98 D CA 0.477 54.513 54.000 0.060 0.000 0.859 98 D CB 1.043 41.862 40.800 0.033 0.000 1.169 98 D HN 0.113 nan 8.370 nan 0.000 0.481 99 M N 3.386 123.020 119.600 0.056 0.000 2.682 99 M HA -0.030 4.450 4.480 -0.001 0.000 0.235 99 M C 0.983 177.306 176.300 0.038 0.000 1.114 99 M CA 0.174 55.509 55.300 0.059 0.000 1.053 99 M CB 0.063 32.695 32.600 0.054 0.000 1.599 99 M HN 0.291 nan 8.290 nan 0.000 0.520 100 N N -0.423 118.293 118.700 0.027 0.000 2.294 100 N HA 0.042 4.782 4.740 -0.001 0.000 0.186 100 N C 0.609 176.123 175.510 0.008 0.000 1.107 100 N CA 0.189 53.245 53.050 0.009 0.000 0.884 100 N CB 0.439 38.928 38.487 0.004 0.000 1.030 100 N HN 0.279 nan 8.380 nan 0.000 0.482 101 S N 0.374 116.086 115.700 0.020 0.000 2.608 101 S HA 0.467 4.937 4.470 -0.001 0.000 0.261 101 S C 1.523 176.166 174.600 0.073 0.000 1.314 101 S CA -0.188 58.024 58.200 0.021 0.000 0.992 101 S CB 1.625 64.814 63.200 -0.019 0.000 0.935 101 S HN 0.184 nan 8.310 nan 0.000 0.564 102 A N 1.172 124.068 122.820 0.126 0.000 1.865 102 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 102 A C 2.198 179.983 177.584 0.335 0.000 1.191 102 A CA 1.877 54.052 52.037 0.229 0.000 0.623 102 A CB -1.495 17.718 19.000 0.356 0.000 0.826 102 A HN 0.832 nan 8.150 nan 0.000 0.444 103 V N -0.106 120.005 119.914 0.329 0.000 2.358 103 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 103 V C 2.798 179.084 176.094 0.320 0.000 1.047 103 V CA 1.873 64.399 62.300 0.377 0.000 1.035 103 V CB -1.494 30.572 31.823 0.404 0.000 0.658 103 V HN 0.626 nan 8.190 nan 0.000 0.452 104 G N -0.224 108.712 108.800 0.226 0.000 2.432 104 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 104 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 104 G C 1.734 176.731 174.900 0.161 0.000 1.135 104 G CA 0.882 46.096 45.100 0.191 0.000 0.767 104 G HN 0.448 nan 8.290 nan 0.000 0.550 105 R N 0.408 120.988 120.500 0.132 0.000 2.055 105 R HA 0.050 4.389 4.340 -0.001 0.000 0.226 105 R C 2.722 179.098 176.300 0.128 0.000 1.135 105 R CA 1.441 57.590 56.100 0.082 0.000 0.959 105 R CB -0.963 29.313 30.300 -0.041 0.000 0.854 105 R HN 0.220 nan 8.270 nan 0.000 0.431 106 G N 0.925 109.821 108.800 0.160 0.000 2.450 106 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 106 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 106 G C 0.839 175.676 174.900 -0.104 0.000 1.130 106 G CA 1.081 46.210 45.100 0.048 0.000 0.760 106 G HN 0.382 nan 8.290 nan 0.000 0.557 107 D N 0.186 120.694 120.400 0.179 0.000 2.263 107 D HA -0.019 4.620 4.640 -0.001 0.000 0.208 107 D C 2.444 178.883 176.300 0.232 0.000 0.971 107 D CA 0.233 54.401 54.000 0.280 0.000 0.867 107 D CB -0.120 40.918 40.800 0.396 0.000 0.929 107 D HN 0.312 nan 8.370 nan 0.000 0.492 108 L N -0.329 120.977 121.223 0.139 0.000 2.551 108 L HA 0.042 4.382 4.340 -0.001 0.000 0.228 108 L C 2.211 179.060 176.870 -0.035 0.000 1.153 108 L CA 0.561 55.452 54.840 0.086 0.000 0.851 108 L CB -0.366 41.738 42.059 0.075 0.000 0.959 108 L HN 0.060 nan 8.230 nan 0.000 0.451 109 G N -0.796 107.924 108.800 -0.134 0.000 2.679 109 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.212 109 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.212 109 G C 1.342 176.106 174.900 -0.225 0.000 1.137 109 G CA -0.056 44.863 45.100 -0.302 0.000 0.787 109 G HN 0.265 nan 8.290 nan 0.000 0.534 110 F N 0.988 120.894 119.950 -0.073 0.000 2.293 110 F HA -0.115 4.411 4.527 -0.001 0.000 0.300 110 F C 2.763 178.532 175.800 -0.051 0.000 1.086 110 F CA 0.965 58.942 58.000 -0.037 0.000 1.375 110 F CB 0.104 39.102 39.000 -0.003 0.000 1.045 110 F HN 0.105 nan 8.300 nan 0.000 0.516 111 V N -2.493 117.478 119.914 0.095 0.000 2.688 111 V HA -0.196 3.924 4.120 -0.001 0.000 0.256 111 V C 1.183 177.275 176.094 -0.003 0.000 1.084 111 V CA 1.605 63.921 62.300 0.026 0.000 1.103 111 V CB -0.590 31.213 31.823 -0.032 0.000 0.688 111 V HN 0.219 nan 8.190 nan 0.000 0.480 112 E N -0.100 120.080 120.200 -0.033 0.000 2.394 112 E HA 0.286 4.636 4.350 -0.001 0.000 0.191 112 E C 1.666 178.287 176.600 0.036 0.000 1.044 112 E CA -0.188 56.194 56.400 -0.029 0.000 0.939 112 E CB 0.510 30.149 29.700 -0.102 0.000 1.089 112 E HN 0.583 nan 8.360 nan 0.000 0.456 113 L N 0.776 122.043 121.223 0.074 0.000 2.043 113 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 113 L C 2.125 179.039 176.870 0.075 0.000 1.075 113 L CA 1.593 56.498 54.840 0.108 0.000 0.752 113 L CB -0.285 41.890 42.059 0.193 0.000 0.891 113 L HN 0.155 nan 8.230 nan 0.000 0.432 114 A N -0.745 122.113 122.820 0.064 0.000 1.927 114 A HA -0.366 3.953 4.320 -0.001 0.000 0.220 114 A C 1.994 179.609 177.584 0.052 0.000 1.185 114 A CA 2.257 54.322 52.037 0.047 0.000 0.639 114 A CB -0.974 18.050 19.000 0.040 0.000 0.820 114 A HN 0.711 nan 8.150 nan 0.000 0.451 115 H N 0.140 119.202 119.070 -0.013 0.000 2.293 115 H HA -0.078 4.477 4.556 -0.001 0.000 0.300 115 H C 2.347 177.671 175.328 -0.006 0.000 1.082 115 H CA 2.128 58.166 56.048 -0.016 0.000 1.308 115 H CB -0.352 29.390 29.762 -0.034 0.000 1.375 115 H HN 0.391 nan 8.280 nan 0.000 0.495 116 S N 0.001 115.646 115.700 -0.092 0.000 2.359 116 S HA -0.158 4.311 4.470 -0.001 0.000 0.223 116 S C 2.306 176.839 174.600 -0.112 0.000 1.039 116 S CA 1.583 59.709 58.200 -0.125 0.000 1.042 116 S CB -0.364 62.826 63.200 -0.018 0.000 0.915 116 S HN 0.427 nan 8.310 nan 0.000 0.439 117 I N 0.652 121.191 120.570 -0.050 0.000 2.756 117 I HA -0.113 4.056 4.170 -0.001 0.000 0.262 117 I C 2.494 178.579 176.117 -0.054 0.000 1.225 117 I CA 0.935 62.215 61.300 -0.032 0.000 1.472 117 I CB -0.185 37.815 38.000 0.000 0.000 1.094 117 I HN 0.151 nan 8.210 nan 0.000 0.454 118 R N -0.175 120.270 120.500 -0.092 0.000 2.189 118 R HA -0.003 4.336 4.340 -0.001 0.000 0.203 118 R C 1.857 178.087 176.300 -0.117 0.000 1.012 118 R CA 1.540 57.590 56.100 -0.083 0.000 1.015 118 R CB 0.151 30.415 30.300 -0.059 0.000 0.938 118 R HN 0.403 nan 8.270 nan 0.000 0.472 119 T N -4.951 109.475 114.554 -0.214 0.000 3.058 119 T HA 0.197 4.547 4.350 -0.001 0.000 0.278 119 T C 1.113 175.735 174.700 -0.132 0.000 0.974 119 T CA 0.375 62.361 62.100 -0.190 0.000 0.893 119 T CB 1.236 69.921 68.868 -0.304 0.000 1.138 119 T HN 0.230 nan 8.240 nan 0.000 0.529 120 G N 1.673 110.404 108.800 -0.115 0.000 2.179 120 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 120 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 120 G C -0.246 174.636 174.900 -0.029 0.000 1.010 120 G CA 0.471 45.543 45.100 -0.047 0.000 0.736 120 G HN 0.734 nan 8.290 nan 0.000 0.513 121 Q N 0.191 119.943 119.800 -0.081 0.000 2.297 121 Q HA 0.510 4.849 4.340 -0.001 0.000 0.268 121 Q C -2.379 173.649 176.000 0.046 0.000 1.045 121 Q CA -2.194 53.613 55.803 0.007 0.000 0.861 121 Q CB 2.357 31.129 28.738 0.057 0.000 1.344 121 Q HN 0.228 nan 8.270 nan 0.000 0.452 122 P HA -0.040 nan 4.420 nan 0.000 0.269 122 P C -0.742 176.615 177.300 0.096 0.000 1.215 122 P CA 0.330 63.458 63.100 0.047 0.000 0.780 122 P CB 0.885 32.601 31.700 0.028 0.000 0.898 123 A N 1.876 124.701 122.820 0.008 0.000 2.197 123 A HA -0.025 4.294 4.320 -0.001 0.000 0.210 123 A C 1.988 179.503 177.584 -0.114 0.000 1.180 123 A CA 0.075 52.106 52.037 -0.009 0.000 0.846 123 A CB -1.185 17.785 19.000 -0.051 0.000 0.884 123 A HN 0.568 nan 8.150 nan 0.000 0.487 124 Y N 2.271 122.403 120.300 -0.279 0.000 2.114 124 Y HA -0.185 4.365 4.550 -0.001 0.000 0.282 124 Y C -0.537 175.274 175.900 -0.148 0.000 1.165 124 Y CA 2.941 60.871 58.100 -0.284 0.000 1.148 124 Y CB -0.640 37.575 38.460 -0.408 0.000 0.972 124 Y HN 0.298 nan 8.280 nan 0.000 0.504 125 P HA -0.183 nan 4.420 nan 0.000 0.215 125 P C 1.823 179.052 177.300 -0.118 0.000 1.153 125 P CA 2.056 65.185 63.100 0.049 0.000 0.853 125 P CB -0.207 31.539 31.700 0.076 0.000 0.788 126 V N 0.632 120.437 119.914 -0.182 0.000 2.453 126 V HA -0.217 3.903 4.120 -0.001 0.000 0.252 126 V C 2.960 178.871 176.094 -0.306 0.000 1.068 126 V CA 2.128 64.273 62.300 -0.259 0.000 1.070 126 V CB -1.246 30.390 31.823 -0.311 0.000 0.664 126 V HN 0.132 nan 8.190 nan 0.000 0.461 127 R N -1.106 119.127 120.500 -0.445 0.000 2.090 127 R HA -0.016 4.323 4.340 -0.001 0.000 0.219 127 R C 1.595 177.421 176.300 -0.791 0.000 1.100 127 R CA 1.023 56.706 56.100 -0.695 0.000 0.991 127 R CB 0.045 29.729 30.300 -1.028 0.000 0.893 127 R HN 0.564 nan 8.270 nan 0.000 0.443 128 Y N -0.537 119.537 120.300 -0.378 0.000 2.636 128 Y HA 0.336 4.886 4.550 -0.001 0.000 0.260 128 Y C 1.028 176.841 175.900 -0.145 0.000 1.177 128 Y CA -0.069 57.849 58.100 -0.302 0.000 1.209 128 Y CB 1.207 39.376 38.460 -0.485 0.000 1.166 128 Y HN 0.309 nan 8.280 nan 0.000 0.531 129 G N 1.397 110.169 108.800 -0.046 0.000 2.337 129 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.290 129 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.290 129 G C 0.237 175.166 174.900 0.049 0.000 1.003 129 G CA 1.381 46.475 45.100 -0.009 0.000 0.825 129 G HN 0.485 nan 8.290 nan 0.000 0.509 130 T N -1.860 112.761 114.554 0.111 0.000 2.775 130 T HA 0.592 4.941 4.350 -0.001 0.000 0.320 130 T C 0.329 175.159 174.700 0.217 0.000 1.597 130 T CA 0.687 62.869 62.100 0.138 0.000 1.022 130 T CB 0.728 69.666 68.868 0.117 0.000 1.485 130 T HN 1.347 nan 8.240 nan 0.000 0.494 131 S N 1.672 117.463 115.700 0.152 0.000 2.600 131 S HA 0.366 4.835 4.470 -0.001 0.000 0.265 131 S C 1.091 175.680 174.600 -0.018 0.000 1.325 131 S CA -0.531 57.733 58.200 0.108 0.000 1.002 131 S CB 0.291 63.572 63.200 0.135 0.000 0.921 131 S HN 0.645 nan 8.310 nan 0.000 0.554 132 F N 0.608 120.214 119.950 -0.574 0.000 2.102 132 F HA 0.012 4.538 4.527 -0.001 0.000 0.298 132 F C 1.733 177.219 175.800 -0.524 0.000 1.105 132 F CA 0.919 58.301 58.000 -1.030 0.000 1.239 132 F CB -0.586 37.533 39.000 -1.468 0.000 0.991 132 F HN 0.735 nan 8.300 nan 0.000 0.474 133 W N 0.553 121.795 121.300 -0.097 0.000 2.381 133 W HA -0.107 4.552 4.660 -0.001 0.000 0.301 133 W C 2.466 178.918 176.519 -0.112 0.000 1.205 133 W CA 0.903 58.175 57.345 -0.122 0.000 1.285 133 W CB -0.583 28.924 29.460 0.080 0.000 1.133 133 W HN 0.006 nan 8.180 nan 0.000 0.521 134 E N 0.371 120.668 120.200 0.163 0.000 2.085 134 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 134 E C 1.517 178.129 176.600 0.020 0.000 0.994 134 E CA 1.684 58.144 56.400 0.100 0.000 0.801 134 E CB -0.207 29.555 29.700 0.104 0.000 0.743 134 E HN 0.151 nan 8.360 nan 0.000 0.453 135 D N 0.144 120.516 120.400 -0.047 0.000 2.097 135 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 135 D C 1.837 178.046 176.300 -0.151 0.000 0.989 135 D CA 0.828 54.773 54.000 -0.092 0.000 0.827 135 D CB 0.032 40.771 40.800 -0.102 0.000 0.966 135 D HN 0.083 nan 8.370 nan 0.000 0.456 136 L N -0.472 120.600 121.223 -0.252 0.000 2.141 136 L HA 0.027 4.366 4.340 -0.001 0.000 0.209 136 L C 2.375 179.215 176.870 -0.050 0.000 1.094 136 L CA 1.105 55.827 54.840 -0.195 0.000 0.763 136 L CB -0.555 41.352 42.059 -0.254 0.000 0.908 136 L HN 0.126 nan 8.230 nan 0.000 0.437 137 G N -0.692 108.105 108.800 -0.005 0.000 2.534 137 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 137 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 137 G C 1.438 176.340 174.900 0.004 0.000 1.128 137 G CA 0.889 46.001 45.100 0.019 0.000 0.784 137 G HN 0.486 nan 8.290 nan 0.000 0.542 138 S N -1.390 114.304 115.700 -0.010 0.000 2.650 138 S HA 0.243 4.712 4.470 -0.001 0.000 0.240 138 S C -0.279 174.310 174.600 -0.020 0.000 1.007 138 S CA -0.352 57.843 58.200 -0.009 0.000 0.984 138 S CB 0.602 63.800 63.200 -0.002 0.000 0.910 138 S HN 0.075 nan 8.310 nan 0.000 0.509 139 D N 1.070 121.451 120.400 -0.031 0.000 2.375 139 D HA 0.373 5.013 4.640 -0.001 0.000 0.241 139 D C -2.619 173.664 176.300 -0.028 0.000 1.361 139 D CA -1.628 52.351 54.000 -0.035 0.000 0.995 139 D CB 2.331 43.097 40.800 -0.056 0.000 1.312 139 D HN -0.120 nan 8.370 nan 0.000 0.576 140 P HA -0.048 nan 4.420 nan 0.000 0.218 140 P C 1.645 178.942 177.300 -0.005 0.000 1.152 140 P CA 0.403 63.499 63.100 -0.007 0.000 0.826 140 P CB 0.695 32.392 31.700 -0.005 0.000 0.790 141 V N -0.424 119.484 119.914 -0.011 0.000 2.427 141 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 141 V C 2.367 178.456 176.094 -0.008 0.000 1.051 141 V CA 1.438 63.733 62.300 -0.009 0.000 1.048 141 V CB -1.053 30.763 31.823 -0.012 0.000 0.666 141 V HN 0.123 nan 8.190 nan 0.000 0.456 142 L N -0.153 121.057 121.223 -0.022 0.000 2.027 142 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 142 L C 2.728 179.599 176.870 0.001 0.000 1.074 142 L CA 2.089 56.911 54.840 -0.031 0.000 0.745 142 L CB -0.423 41.586 42.059 -0.083 0.000 0.898 142 L HN 0.465 nan 8.230 nan 0.000 0.433 143 S N -0.520 115.179 115.700 -0.001 0.000 2.383 143 S HA -0.199 4.270 4.470 -0.001 0.000 0.229 143 S C 2.050 176.713 174.600 0.105 0.000 1.030 143 S CA 1.276 59.514 58.200 0.064 0.000 1.002 143 S CB -0.092 63.136 63.200 0.046 0.000 0.829 143 S HN 0.520 nan 8.310 nan 0.000 0.467 144 A N 1.405 124.254 122.820 0.049 0.000 1.877 144 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 144 A C 2.484 180.085 177.584 0.028 0.000 1.186 144 A CA 2.382 54.438 52.037 0.030 0.000 0.620 144 A CB -1.393 17.611 19.000 0.006 0.000 0.822 144 A HN 0.860 nan 8.150 nan 0.000 0.443 145 S N -1.185 114.533 115.700 0.030 0.000 2.382 145 S HA -0.191 4.279 4.470 -0.001 0.000 0.228 145 S C 1.830 176.448 174.600 0.031 0.000 1.027 145 S CA 1.514 59.717 58.200 0.005 0.000 0.991 145 S CB -0.729 62.474 63.200 0.004 0.000 0.823 145 S HN 0.493 nan 8.310 nan 0.000 0.469 146 F N 3.581 123.517 119.950 -0.023 0.000 2.102 146 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 146 F C 1.763 177.581 175.800 0.030 0.000 1.105 146 F CA 1.653 59.670 58.000 0.030 0.000 1.239 146 F CB -0.732 38.352 39.000 0.140 0.000 0.991 146 F HN 0.122 nan 8.300 nan 0.000 0.474 147 D N -0.537 119.849 120.400 -0.023 0.000 2.149 147 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 147 D C 2.240 178.457 176.300 -0.137 0.000 0.990 147 D CA 2.010 55.950 54.000 -0.100 0.000 0.839 147 D CB -0.882 39.909 40.800 -0.014 0.000 0.948 147 D HN 0.305 nan 8.370 nan 0.000 0.460 148 T N 1.226 115.710 114.554 -0.115 0.000 2.737 148 T HA -0.046 4.304 4.350 -0.001 0.000 0.265 148 T C 2.299 176.909 174.700 -0.150 0.000 1.038 148 T CA 0.523 62.557 62.100 -0.110 0.000 1.144 148 T CB -0.288 68.517 68.868 -0.104 0.000 0.866 148 T HN 0.122 nan 8.240 nan 0.000 0.434 149 L N 0.262 121.303 121.223 -0.303 0.000 2.046 149 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 149 L C 2.756 179.519 176.870 -0.178 0.000 1.077 149 L CA 0.877 55.415 54.840 -0.502 0.000 0.747 149 L CB -0.529 40.935 42.059 -0.991 0.000 0.896 149 L HN 0.233 nan 8.230 nan 0.000 0.432 150 M N -0.866 118.560 119.600 -0.291 0.000 2.175 150 M HA -0.160 4.319 4.480 -0.001 0.000 0.264 150 M C 2.618 179.012 176.300 0.157 0.000 1.063 150 M CA 1.466 56.709 55.300 -0.095 0.000 1.119 150 M CB -1.235 31.157 32.600 -0.348 0.000 1.377 150 M HN 0.242 nan 8.290 nan 0.000 0.415 151 S N -0.539 115.181 115.700 0.032 0.000 2.368 151 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 151 S C 1.972 176.632 174.600 0.100 0.000 1.030 151 S CA 1.790 60.014 58.200 0.042 0.000 0.999 151 S CB -0.359 62.843 63.200 0.004 0.000 0.844 151 S HN 0.599 nan 8.310 nan 0.000 0.459 152 H N 1.135 120.251 119.070 0.076 0.000 2.387 152 H HA -0.092 4.464 4.556 -0.001 0.000 0.299 152 H C 2.094 177.542 175.328 0.200 0.000 1.090 152 H CA 2.300 58.442 56.048 0.156 0.000 1.332 152 H CB -0.740 29.177 29.762 0.257 0.000 1.386 152 H HN 0.748 nan 8.280 nan 0.000 0.516 153 H N 0.422 119.534 119.070 0.070 0.000 2.457 153 H HA -0.065 4.491 4.556 -0.001 0.000 0.294 153 H C 1.996 177.174 175.328 -0.251 0.000 1.064 153 H CA 1.237 57.247 56.048 -0.062 0.000 1.330 153 H CB -0.450 29.363 29.762 0.084 0.000 1.395 153 H HN 0.436 nan 8.280 nan 0.000 0.541 154 L N 0.584 121.366 121.223 -0.734 0.000 2.079 154 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 154 L C 2.672 179.273 176.870 -0.449 0.000 1.081 154 L CA 1.648 55.987 54.840 -0.835 0.000 0.752 154 L CB -0.291 41.549 42.059 -0.365 0.000 0.896 154 L HN 0.333 nan 8.230 nan 0.000 0.433 155 E N 0.196 120.243 120.200 -0.256 0.000 2.016 155 E HA -0.178 4.171 4.350 -0.001 0.000 0.190 155 E C 2.318 178.834 176.600 -0.139 0.000 0.985 155 E CA 0.969 57.284 56.400 -0.140 0.000 0.802 155 E CB -0.190 29.475 29.700 -0.059 0.000 0.762 155 E HN 0.383 nan 8.360 nan 0.000 0.448 156 L N 1.273 122.391 121.223 -0.174 0.000 2.081 156 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 156 L C 1.660 178.560 176.870 0.050 0.000 1.080 156 L CA 1.096 55.914 54.840 -0.036 0.000 0.754 156 L CB -0.476 41.543 42.059 -0.066 0.000 0.893 156 L HN 0.151 nan 8.230 nan 0.000 0.433 157 D N -1.811 118.534 120.400 -0.092 0.000 2.725 157 D HA -0.032 4.607 4.640 -0.001 0.000 0.269 157 D C 1.509 177.830 176.300 0.035 0.000 1.018 157 D CA 0.712 54.688 54.000 -0.040 0.000 0.956 157 D CB -0.186 40.643 40.800 0.049 0.000 1.141 157 D HN 0.340 nan 8.370 nan 0.000 0.478 158 Y N 2.510 122.701 120.300 -0.182 0.000 2.581 158 Y HA 0.091 4.641 4.550 -0.001 0.000 0.346 158 Y C 0.686 176.505 175.900 -0.136 0.000 1.147 158 Y CA -0.517 57.496 58.100 -0.146 0.000 1.353 158 Y CB -0.623 37.755 38.460 -0.137 0.000 1.187 158 Y HN -0.146 nan 8.280 nan 0.000 0.505 159 T N -1.809 112.723 114.554 -0.036 0.000 2.792 159 T HA 0.213 4.562 4.350 -0.001 0.000 0.286 159 T C 1.277 175.951 174.700 -0.043 0.000 0.970 159 T CA 0.348 62.408 62.100 -0.067 0.000 1.187 159 T CB 0.870 69.654 68.868 -0.140 0.000 0.915 159 T HN 0.695 nan 8.240 nan 0.000 0.529 160 G N 3.209 112.004 108.800 -0.008 0.000 2.198 160 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 160 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 160 G C 0.508 175.438 174.900 0.050 0.000 1.025 160 G CA 0.300 45.409 45.100 0.015 0.000 0.769 160 G HN 0.992 nan 8.290 nan 0.000 0.507 161 I N -0.504 120.099 120.570 0.056 0.000 2.493 161 I HA 0.118 4.287 4.170 -0.001 0.000 0.254 161 I C 2.685 178.954 176.117 0.252 0.000 1.160 161 I CA 1.785 63.148 61.300 0.104 0.000 1.445 161 I CB -0.146 37.868 38.000 0.023 0.000 1.086 161 I HN 0.359 nan 8.210 nan 0.000 0.433 162 A N 0.893 123.798 122.820 0.142 0.000 1.908 162 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 162 A C 2.454 180.331 177.584 0.488 0.000 1.181 162 A CA 1.951 54.105 52.037 0.196 0.000 0.627 162 A CB -0.987 18.097 19.000 0.139 0.000 0.818 162 A HN 0.567 nan 8.150 nan 0.000 0.445 163 A N -0.451 122.544 122.820 0.293 0.000 1.898 163 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 163 A C 1.839 179.527 177.584 0.174 0.000 1.183 163 A CA 1.419 53.588 52.037 0.220 0.000 0.622 163 A CB -0.307 18.758 19.000 0.109 0.000 0.824 163 A HN 0.315 nan 8.150 nan 0.000 0.444 164 K N -1.468 119.024 120.400 0.154 0.000 2.520 164 K HA -0.080 4.240 4.320 -0.001 0.000 0.197 164 K C -0.262 176.355 176.600 0.028 0.000 1.044 164 K CA 0.645 56.982 56.287 0.085 0.000 0.938 164 K CB -0.670 31.873 32.500 0.072 0.000 0.767 164 K HN 0.625 nan 8.250 nan 0.000 0.481 165 Y N -0.511 119.698 120.300 -0.151 0.000 2.588 165 Y HA 0.219 4.768 4.550 -0.001 0.000 0.343 165 Y C -1.240 174.385 175.900 -0.458 0.000 1.065 165 Y CA -2.151 55.634 58.100 -0.524 0.000 1.038 165 Y CB 1.797 39.639 38.460 -1.030 0.000 1.297 165 Y HN -0.183 nan 8.280 nan 0.000 0.467 166 D N 3.070 122.672 120.400 -1.330 0.000 2.558 166 D HA 0.111 4.751 4.640 -0.001 0.000 0.221 166 D C -0.077 175.817 176.300 -0.677 0.000 1.143 166 D CA 0.055 53.595 54.000 -0.766 0.000 1.010 166 D CB -0.189 40.217 40.800 -0.656 0.000 1.068 166 D HN 0.579 nan 8.370 nan 0.000 0.511 167 W N 2.630 123.822 121.300 -0.181 0.000 2.408 167 W HA -0.055 4.605 4.660 -0.001 0.000 0.311 167 W C 2.521 178.971 176.519 -0.115 0.000 1.190 167 W CA 0.879 58.134 57.345 -0.150 0.000 1.321 167 W CB -0.602 28.569 29.460 -0.481 0.000 1.143 167 W HN 0.422 nan 8.180 nan 0.000 0.501 168 A N 1.000 123.942 122.820 0.204 0.000 1.940 168 A HA -0.288 4.031 4.320 -0.001 0.000 0.221 168 A C 2.035 179.676 177.584 0.095 0.000 1.190 168 A CA 2.942 55.105 52.037 0.209 0.000 0.647 168 A CB -1.502 17.672 19.000 0.289 0.000 0.821 168 A HN 0.298 nan 8.150 nan 0.000 0.457 169 A N -0.955 121.881 122.820 0.027 0.000 2.139 169 A HA -0.010 4.310 4.320 -0.001 0.000 0.221 169 A C 2.006 179.599 177.584 0.015 0.000 1.159 169 A CA 1.508 53.538 52.037 -0.013 0.000 0.662 169 A CB -0.542 18.401 19.000 -0.095 0.000 0.796 169 A HN 0.539 nan 8.150 nan 0.000 0.463 170 L N -2.335 118.919 121.223 0.052 0.000 2.375 170 L HA 0.158 4.497 4.340 -0.001 0.000 0.215 170 L C 2.256 179.178 176.870 0.087 0.000 1.108 170 L CA 0.628 55.516 54.840 0.080 0.000 0.830 170 L CB -0.414 41.722 42.059 0.128 0.000 0.959 170 L HN 0.567 nan 8.230 nan 0.000 0.457 171 G N -0.073 108.780 108.800 0.087 0.000 4.754 171 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.222 171 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.222 171 G C 0.220 175.199 174.900 0.132 0.000 1.377 171 G CA 0.646 45.803 45.100 0.095 0.000 0.942 171 G HN 0.488 nan 8.290 nan 0.000 0.671 172 H N 0.010 119.088 119.070 0.013 0.000 2.840 172 H HA 0.601 5.157 4.556 -0.001 0.000 0.340 172 H C -0.319 174.984 175.328 -0.041 0.000 1.004 172 H CA -0.015 56.020 56.048 -0.021 0.000 1.288 172 H CB 1.808 31.551 29.762 -0.031 0.000 1.607 172 H HN 0.858 nan 8.280 nan 0.000 0.522 173 V N 3.070 122.656 119.914 -0.547 0.000 2.555 173 V HA 0.639 4.758 4.120 -0.001 0.000 0.302 173 V C -0.574 175.168 176.094 -0.586 0.000 1.038 173 V CA -0.974 61.069 62.300 -0.428 0.000 0.887 173 V CB 1.554 33.287 31.823 -0.150 0.000 0.991 173 V HN 0.510 nan 8.190 nan 0.000 0.434 174 V N 2.925 122.497 119.914 -0.570 0.000 2.370 174 V HA 0.351 4.471 4.120 -0.001 0.000 0.279 174 V C -0.165 175.768 176.094 -0.268 0.000 1.029 174 V CA 0.002 62.019 62.300 -0.472 0.000 0.870 174 V CB 1.261 32.652 31.823 -0.720 0.000 0.984 174 V HN 1.017 nan 8.190 nan 0.000 0.451 175 D N 4.437 124.752 120.400 -0.142 0.000 2.494 175 D HA 0.181 4.821 4.640 -0.001 0.000 0.217 175 D C -0.019 176.286 176.300 0.008 0.000 1.153 175 D CA -0.180 53.790 54.000 -0.051 0.000 0.954 175 D CB 0.870 41.656 40.800 -0.023 0.000 1.034 175 D HN 0.288 nan 8.370 nan 0.000 0.518 176 V N 3.385 123.315 119.914 0.025 0.000 2.420 176 V HA 0.290 4.409 4.120 -0.001 0.000 0.274 176 V C 1.690 177.869 176.094 0.141 0.000 1.003 176 V CA 0.794 63.149 62.300 0.092 0.000 1.092 176 V CB 0.265 32.135 31.823 0.080 0.000 1.002 176 V HN 0.832 nan 8.190 nan 0.000 0.473 177 G N 4.289 113.211 108.800 0.203 0.000 2.136 177 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.242 177 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.242 177 G C 0.639 175.618 174.900 0.132 0.000 0.989 177 G CA -0.154 45.084 45.100 0.229 0.000 0.682 177 G HN 1.357 nan 8.290 nan 0.000 0.522 178 G N 0.665 109.522 108.800 0.095 0.000 3.471 178 G HA2 0.565 4.524 3.960 -0.001 0.000 0.254 178 G HA3 0.565 4.524 3.960 -0.001 0.000 0.254 178 G C 1.007 175.949 174.900 0.070 0.000 1.199 178 G CA 0.726 45.877 45.100 0.086 0.000 1.683 178 G HN 1.300 nan 8.290 nan 0.000 0.625 179 G N -0.437 108.401 108.800 0.064 0.000 2.287 179 G HA2 0.317 4.276 3.960 -0.001 0.000 0.235 179 G HA3 0.317 4.276 3.960 -0.001 0.000 0.235 179 G C 0.947 175.848 174.900 0.001 0.000 1.258 179 G CA 0.775 45.895 45.100 0.034 0.000 0.884 179 G HN 1.168 nan 8.290 nan 0.000 0.518 180 S N 0.545 116.220 115.700 -0.041 0.000 2.765 180 S HA -0.145 4.324 4.470 -0.001 0.000 0.266 180 S C 1.850 176.347 174.600 -0.172 0.000 1.302 180 S CA 1.581 59.723 58.200 -0.098 0.000 1.274 180 S CB -1.471 61.688 63.200 -0.067 0.000 1.559 180 S HN 2.955 nan 8.310 nan 0.000 0.658 181 G N 0.156 108.881 108.800 -0.125 0.000 2.356 181 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.296 181 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.296 181 G C 1.140 176.009 174.900 -0.052 0.000 1.022 181 G CA 1.028 46.060 45.100 -0.113 0.000 0.961 181 G HN 1.605 nan 8.290 nan 0.000 0.510 182 G N -0.583 108.205 108.800 -0.020 0.000 2.437 182 G HA2 0.209 4.168 3.960 -0.001 0.000 0.212 182 G HA3 0.209 4.168 3.960 -0.001 0.000 0.212 182 G C 1.655 176.563 174.900 0.014 0.000 1.174 182 G CA 1.133 46.227 45.100 -0.010 0.000 0.811 182 G HN 0.798 nan 8.290 nan 0.000 0.537 183 L N 0.646 121.882 121.223 0.022 0.000 1.994 183 L HA 0.133 4.472 4.340 -0.001 0.000 0.208 183 L C 2.522 179.340 176.870 -0.086 0.000 1.071 183 L CA 1.390 56.224 54.840 -0.010 0.000 0.745 183 L CB -0.531 41.552 42.059 0.039 0.000 0.892 183 L HN 0.166 nan 8.230 nan 0.000 0.431 184 L N -1.250 119.955 121.223 -0.030 0.000 2.042 184 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 184 L C 2.650 179.506 176.870 -0.022 0.000 1.076 184 L CA 1.930 56.731 54.840 -0.064 0.000 0.749 184 L CB -0.434 41.654 42.059 0.047 0.000 0.893 184 L HN 0.551 nan 8.230 nan 0.000 0.432 185 S N -0.381 115.407 115.700 0.148 0.000 2.351 185 S HA -0.220 4.249 4.470 -0.001 0.000 0.220 185 S C 2.056 176.671 174.600 0.023 0.000 1.035 185 S CA 1.489 59.790 58.200 0.168 0.000 1.031 185 S CB -0.224 63.100 63.200 0.206 0.000 0.928 185 S HN 0.584 nan 8.310 nan 0.000 0.433 186 A N 0.504 123.314 122.820 -0.015 0.000 2.070 186 A HA 0.050 4.369 4.320 -0.001 0.000 0.220 186 A C 2.059 179.582 177.584 -0.102 0.000 1.159 186 A CA 1.243 53.253 52.037 -0.045 0.000 0.656 186 A CB -0.558 18.414 19.000 -0.047 0.000 0.800 186 A HN 0.523 nan 8.150 nan 0.000 0.453 187 L N -0.711 120.391 121.223 -0.200 0.000 2.102 187 L HA 0.065 4.405 4.340 -0.001 0.000 0.202 187 L C 2.363 179.131 176.870 -0.168 0.000 1.076 187 L CA 1.364 55.992 54.840 -0.353 0.000 0.761 187 L CB -0.490 41.197 42.059 -0.620 0.000 0.921 187 L HN 0.380 nan 8.230 nan 0.000 0.444 188 L N -1.789 119.363 121.223 -0.119 0.000 2.072 188 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 188 L C 2.437 179.308 176.870 0.002 0.000 1.079 188 L CA 1.515 56.322 54.840 -0.055 0.000 0.752 188 L CB -0.902 41.096 42.059 -0.101 0.000 0.906 188 L HN 0.265 nan 8.230 nan 0.000 0.436 189 T N -0.415 114.139 114.554 -0.002 0.000 2.929 189 T HA -0.113 4.236 4.350 -0.001 0.000 0.271 189 T C 1.577 176.293 174.700 0.028 0.000 1.085 189 T CA 1.371 63.478 62.100 0.012 0.000 1.125 189 T CB 0.061 68.937 68.868 0.013 0.000 0.874 189 T HN 0.417 nan 8.240 nan 0.000 0.494 190 A N -0.769 122.092 122.820 0.069 0.000 2.169 190 A HA 0.277 4.596 4.320 -0.001 0.000 0.210 190 A C 0.256 177.894 177.584 0.090 0.000 1.168 190 A CA 0.128 52.224 52.037 0.099 0.000 0.813 190 A CB 0.018 19.116 19.000 0.164 0.000 0.861 190 A HN 0.621 nan 8.150 nan 0.000 0.481 191 H N 0.771 119.831 119.070 -0.017 0.000 2.761 191 H HA 0.333 4.889 4.556 -0.001 0.000 0.263 191 H C -0.564 174.763 175.328 -0.003 0.000 1.292 191 H CA -0.799 55.254 56.048 0.007 0.000 1.540 191 H CB 0.252 30.039 29.762 0.042 0.000 1.569 191 H HN 0.472 nan 8.280 nan 0.000 0.510 192 E N 0.949 121.190 120.200 0.069 0.000 2.451 192 E HA -0.017 4.333 4.350 -0.001 0.000 0.256 192 E C 0.056 176.688 176.600 0.053 0.000 1.294 192 E CA 0.097 56.520 56.400 0.039 0.000 1.005 192 E CB 0.423 30.130 29.700 0.012 0.000 0.990 192 E HN 0.481 nan 8.360 nan 0.000 0.505 193 D N -1.524 118.896 120.400 0.033 0.000 2.880 193 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 193 D C -0.671 175.660 176.300 0.052 0.000 1.059 193 D CA 1.018 55.041 54.000 0.037 0.000 1.019 193 D CB -0.848 39.977 40.800 0.040 0.000 1.112 193 D HN 0.168 nan 8.370 nan 0.000 0.424 194 L N 0.469 121.728 121.223 0.061 0.000 2.317 194 L HA 0.613 4.952 4.340 -0.001 0.000 0.281 194 L C 0.095 176.982 176.870 0.028 0.000 1.024 194 L CA -0.187 54.689 54.840 0.060 0.000 0.810 194 L CB 1.799 43.902 42.059 0.073 0.000 1.240 194 L HN 0.067 nan 8.230 nan 0.000 0.427 195 S N 2.358 118.095 115.700 0.062 0.000 2.634 195 S HA 1.038 5.507 4.470 -0.001 0.000 0.296 195 S C -0.379 174.230 174.600 0.016 0.000 1.104 195 S CA -0.203 58.050 58.200 0.089 0.000 0.920 195 S CB 1.774 65.090 63.200 0.192 0.000 1.111 195 S HN 1.065 nan 8.310 nan 0.000 0.493 196 G N -0.352 108.398 108.800 -0.083 0.000 2.649 196 G HA2 0.652 4.612 3.960 -0.001 0.000 0.290 196 G HA3 0.652 4.612 3.960 -0.001 0.000 0.290 196 G C -1.680 173.116 174.900 -0.174 0.000 1.426 196 G CA -0.726 44.143 45.100 -0.384 0.000 0.794 196 G HN 0.828 nan 8.290 nan 0.000 0.483 197 T N 0.126 114.543 114.554 -0.228 0.000 2.928 197 T HA 0.497 4.846 4.350 -0.001 0.000 0.296 197 T C -0.636 174.045 174.700 -0.031 0.000 1.000 197 T CA -0.342 61.729 62.100 -0.048 0.000 0.989 197 T CB 1.772 70.663 68.868 0.039 0.000 1.005 197 T HN 0.466 nan 8.240 nan 0.000 0.442 198 V N 4.361 124.324 119.914 0.081 0.000 2.432 198 V HA 0.486 4.605 4.120 -0.001 0.000 0.275 198 V C -0.109 176.032 176.094 0.077 0.000 1.043 198 V CA -0.680 61.686 62.300 0.109 0.000 0.925 198 V CB 1.275 33.230 31.823 0.219 0.000 0.985 198 V HN 0.736 nan 8.190 nan 0.000 0.466 199 L N 5.349 126.602 121.223 0.049 0.000 2.325 199 L HA 0.722 5.062 4.340 -0.001 0.000 0.281 199 L C -0.591 176.289 176.870 0.018 0.000 1.004 199 L CA 0.290 55.152 54.840 0.036 0.000 0.823 199 L CB 1.228 43.312 42.059 0.042 0.000 1.236 199 L HN 0.740 nan 8.230 nan 0.000 0.415 200 D N 2.766 123.152 120.400 -0.023 0.000 2.851 200 D HA 0.351 4.990 4.640 -0.001 0.000 0.339 200 D C -1.050 175.187 176.300 -0.105 0.000 1.347 200 D CA -0.458 53.495 54.000 -0.078 0.000 0.888 200 D CB 1.445 42.227 40.800 -0.031 0.000 1.431 200 D HN 0.357 nan 8.370 nan 0.000 0.509 201 L N 1.422 122.567 121.223 -0.129 0.000 2.475 201 L HA 0.254 4.594 4.340 -0.001 0.000 0.253 201 L C 2.187 179.025 176.870 -0.053 0.000 1.198 201 L CA -0.412 54.365 54.840 -0.105 0.000 0.814 201 L CB 0.285 42.273 42.059 -0.118 0.000 1.134 201 L HN 0.454 nan 8.230 nan 0.000 0.478 202 Q N 1.152 120.928 119.800 -0.040 0.000 2.047 202 Q HA -0.245 4.095 4.340 -0.001 0.000 0.211 202 Q C 1.930 177.921 176.000 -0.015 0.000 1.005 202 Q CA 2.035 57.823 55.803 -0.025 0.000 0.866 202 Q CB -0.582 28.144 28.738 -0.020 0.000 0.938 202 Q HN 1.004 nan 8.270 nan 0.000 0.414 203 G N 1.580 110.376 108.800 -0.007 0.000 2.721 203 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 203 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 203 G C -1.046 173.858 174.900 0.007 0.000 1.265 203 G CA 1.317 46.420 45.100 0.006 0.000 0.796 203 G HN 0.320 nan 8.290 nan 0.000 0.620 204 P HA -0.024 nan 4.420 nan 0.000 0.215 204 P C 2.230 179.524 177.300 -0.010 0.000 1.153 204 P CA 2.124 65.228 63.100 0.008 0.000 0.853 204 P CB -0.242 31.471 31.700 0.021 0.000 0.788 205 A N -0.492 122.325 122.820 -0.005 0.000 1.940 205 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 205 A C 2.509 180.105 177.584 0.021 0.000 1.176 205 A CA 2.333 54.377 52.037 0.011 0.000 0.631 205 A CB -1.712 17.291 19.000 0.006 0.000 0.814 205 A HN 0.240 nan 8.150 nan 0.000 0.446 206 S N -0.634 115.069 115.700 0.005 0.000 2.402 206 S HA 0.036 4.506 4.470 -0.001 0.000 0.229 206 S C 2.020 176.632 174.600 0.019 0.000 1.021 206 S CA 1.446 59.655 58.200 0.015 0.000 0.974 206 S CB -0.370 62.830 63.200 -0.001 0.000 0.800 206 S HN 0.800 nan 8.310 nan 0.000 0.484 207 A N 0.741 123.548 122.820 -0.021 0.000 1.975 207 A HA 0.501 4.820 4.320 -0.001 0.000 0.215 207 A C 2.365 179.855 177.584 -0.157 0.000 1.170 207 A CA 1.245 53.244 52.037 -0.064 0.000 0.656 207 A CB -1.042 17.924 19.000 -0.057 0.000 0.821 207 A HN 0.681 nan 8.150 nan 0.000 0.449 208 A N -0.557 122.156 122.820 -0.179 0.000 1.873 208 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 208 A C 2.003 179.234 177.584 -0.590 0.000 1.186 208 A CA 2.005 53.776 52.037 -0.442 0.000 0.616 208 A CB -0.935 17.931 19.000 -0.223 0.000 0.823 208 A HN 0.712 nan 8.150 nan 0.000 0.442 209 H N -0.430 118.511 119.070 -0.215 0.000 2.319 209 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 209 H C 2.246 177.534 175.328 -0.067 0.000 1.092 209 H CA 2.188 58.220 56.048 -0.028 0.000 1.302 209 H CB -0.151 29.630 29.762 0.032 0.000 1.373 209 H HN 0.425 nan 8.280 nan 0.000 0.497 210 R N 0.162 120.635 120.500 -0.044 0.000 2.091 210 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 210 R C 2.609 178.816 176.300 -0.155 0.000 1.136 210 R CA 1.712 57.768 56.100 -0.073 0.000 0.959 210 R CB -0.174 30.109 30.300 -0.029 0.000 0.856 210 R HN 0.328 nan 8.270 nan 0.000 0.437 211 R N -0.390 119.953 120.500 -0.260 0.000 2.070 211 R HA -0.157 4.182 4.340 -0.001 0.000 0.232 211 R C 1.994 178.183 176.300 -0.186 0.000 1.138 211 R CA 1.968 57.899 56.100 -0.282 0.000 0.936 211 R CB -0.366 29.658 30.300 -0.460 0.000 0.839 211 R HN 0.168 nan 8.270 nan 0.000 0.429 212 F N 1.230 121.118 119.950 -0.103 0.000 2.161 212 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 212 F C 2.232 177.947 175.800 -0.142 0.000 1.089 212 F CA 0.821 58.751 58.000 -0.116 0.000 1.282 212 F CB -0.767 38.160 39.000 -0.122 0.000 1.010 212 F HN 0.052 nan 8.300 nan 0.000 0.485 213 L N -0.350 120.843 121.223 -0.050 0.000 2.083 213 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 213 L C 1.839 178.693 176.870 -0.028 0.000 1.083 213 L CA 1.579 56.370 54.840 -0.081 0.000 0.752 213 L CB -0.574 41.400 42.059 -0.143 0.000 0.899 213 L HN 0.057 nan 8.230 nan 0.000 0.433 214 D N -1.383 119.000 120.400 -0.027 0.000 2.213 214 D HA -0.120 4.520 4.640 -0.001 0.000 0.205 214 D C 1.925 178.227 176.300 0.003 0.000 0.961 214 D CA 1.424 55.416 54.000 -0.014 0.000 0.853 214 D CB 0.060 40.846 40.800 -0.024 0.000 0.967 214 D HN 0.291 nan 8.370 nan 0.000 0.496 215 T N -2.561 112.007 114.554 0.023 0.000 3.169 215 T HA 0.279 4.628 4.350 -0.001 0.000 0.250 215 T C 1.510 176.232 174.700 0.037 0.000 1.111 215 T CA 0.202 62.323 62.100 0.036 0.000 1.010 215 T CB -0.148 68.758 68.868 0.063 0.000 0.984 215 T HN 0.174 nan 8.240 nan 0.000 0.537 216 G N 1.290 110.107 108.800 0.028 0.000 2.323 216 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.292 216 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.292 216 G C 0.323 175.231 174.900 0.013 0.000 1.040 216 G CA 0.498 45.608 45.100 0.016 0.000 0.942 216 G HN 0.616 nan 8.290 nan 0.000 0.506 217 L N 0.242 121.483 121.223 0.031 0.000 2.858 217 L HA 0.132 4.471 4.340 -0.001 0.000 0.251 217 L C 2.445 179.259 176.870 -0.093 0.000 1.149 217 L CA 0.755 55.579 54.840 -0.026 0.000 0.955 217 L CB 0.256 42.309 42.059 -0.010 0.000 1.289 217 L HN 0.384 nan 8.230 nan 0.000 0.542 218 S N -0.474 115.207 115.700 -0.031 0.000 2.465 218 S HA -0.135 4.335 4.470 -0.001 0.000 0.241 218 S C 1.961 176.530 174.600 -0.051 0.000 1.000 218 S CA 1.085 59.261 58.200 -0.041 0.000 0.964 218 S CB -0.592 62.595 63.200 -0.021 0.000 0.763 218 S HN 0.478 nan 8.310 nan 0.000 0.512 219 G N 1.382 110.152 108.800 -0.051 0.000 2.430 219 G HA2 0.013 3.972 3.960 -0.001 0.000 0.216 219 G HA3 0.013 3.972 3.960 -0.001 0.000 0.216 219 G C 1.647 176.512 174.900 -0.058 0.000 1.146 219 G CA -0.008 45.067 45.100 -0.042 0.000 0.793 219 G HN 0.537 nan 8.290 nan 0.000 0.537 220 R N -0.582 119.860 120.500 -0.095 0.000 2.419 220 R HA 0.401 4.740 4.340 -0.001 0.000 0.235 220 R C 0.424 176.618 176.300 -0.176 0.000 0.899 220 R CA 0.159 56.201 56.100 -0.097 0.000 1.048 220 R CB 0.936 31.187 30.300 -0.081 0.000 1.182 220 R HN 0.228 nan 8.270 nan 0.000 0.544 221 A N 1.653 124.282 122.820 -0.318 0.000 2.260 221 A HA 0.364 4.683 4.320 -0.001 0.000 0.314 221 A C -0.772 176.613 177.584 -0.332 0.000 1.257 221 A CA -0.266 51.395 52.037 -0.626 0.000 0.871 221 A CB 0.963 19.042 19.000 -1.534 0.000 1.166 221 A HN 0.102 nan 8.150 nan 0.000 0.522 222 Q N 1.861 121.557 119.800 -0.172 0.000 2.387 222 Q HA 0.712 5.051 4.340 -0.001 0.000 0.273 222 Q C -1.703 174.377 176.000 0.135 0.000 1.089 222 Q CA -0.590 55.232 55.803 0.033 0.000 0.824 222 Q CB 2.294 31.063 28.738 0.052 0.000 1.367 222 Q HN 0.527 nan 8.270 nan 0.000 0.443 223 V N 2.416 122.450 119.914 0.199 0.000 2.769 223 V HA 0.619 4.739 4.120 -0.001 0.000 0.312 223 V C -1.063 175.091 176.094 0.100 0.000 1.061 223 V CA -0.597 61.820 62.300 0.195 0.000 0.931 223 V CB 2.234 34.213 31.823 0.260 0.000 1.010 223 V HN 0.620 nan 8.190 nan 0.000 0.433 224 V N 4.418 124.373 119.914 0.069 0.000 2.577 224 V HA 0.299 4.418 4.120 -0.001 0.000 0.294 224 V C -0.415 175.687 176.094 0.014 0.000 1.052 224 V CA -0.597 61.724 62.300 0.035 0.000 0.891 224 V CB 2.031 33.877 31.823 0.038 0.000 1.017 224 V HN 0.591 nan 8.190 nan 0.000 0.436 225 V N 4.465 124.376 119.914 -0.004 0.000 2.508 225 V HA 0.817 4.936 4.120 -0.001 0.000 0.281 225 V C 0.899 176.975 176.094 -0.030 0.000 1.041 225 V CA 1.047 63.333 62.300 -0.023 0.000 1.016 225 V CB 0.793 32.599 31.823 -0.028 0.000 0.984 225 V HN 1.130 nan 8.190 nan 0.000 0.478 226 G N 3.054 111.820 108.800 -0.056 0.000 2.338 226 G HA2 0.397 4.357 3.960 -0.001 0.000 0.295 226 G HA3 0.397 4.357 3.960 -0.001 0.000 0.295 226 G C -1.094 173.723 174.900 -0.138 0.000 1.461 226 G CA -0.283 44.779 45.100 -0.065 0.000 0.817 226 G HN 0.691 nan 8.290 nan 0.000 0.556 227 S N -0.695 114.926 115.700 -0.133 0.000 2.537 227 S HA 0.520 4.990 4.470 -0.001 0.000 0.275 227 S C 1.101 175.574 174.600 -0.212 0.000 1.272 227 S CA -0.507 57.542 58.200 -0.252 0.000 1.050 227 S CB 0.136 63.298 63.200 -0.064 0.000 0.961 227 S HN 1.156 nan 8.310 nan 0.000 0.496 228 F N 3.045 122.833 119.950 -0.270 0.000 2.795 228 F HA 0.346 4.873 4.527 -0.001 0.000 0.303 228 F C 0.547 176.101 175.800 -0.411 0.000 1.186 228 F CA -0.702 57.101 58.000 -0.328 0.000 1.415 228 F CB -1.350 37.418 39.000 -0.387 0.000 1.106 228 F HN 0.500 nan 8.300 nan 0.000 0.558 229 F N 0.308 120.328 119.950 0.117 0.000 2.754 229 F HA 0.159 4.686 4.527 -0.001 0.000 0.297 229 F C 0.757 176.558 175.800 0.002 0.000 1.122 229 F CA -0.304 57.715 58.000 0.032 0.000 1.400 229 F CB 0.090 39.068 39.000 -0.037 0.000 1.117 229 F HN -0.099 nan 8.300 nan 0.000 0.587 230 D N -0.214 120.276 120.400 0.150 0.000 2.384 230 D HA 0.268 4.908 4.640 -0.001 0.000 0.250 230 D C -2.415 173.923 176.300 0.063 0.000 1.029 230 D CA -1.749 52.304 54.000 0.088 0.000 0.990 230 D CB 0.501 41.337 40.800 0.060 0.000 1.175 230 D HN -0.266 nan 8.370 nan 0.000 0.532 231 P HA 0.008 nan 4.420 nan 0.000 0.263 231 P C -0.428 176.907 177.300 0.058 0.000 1.175 231 P CA 0.505 63.630 63.100 0.042 0.000 0.761 231 P CB 0.498 32.218 31.700 0.033 0.000 0.794 232 L N 5.100 126.371 121.223 0.079 0.000 2.365 232 L HA 0.480 4.819 4.340 -0.001 0.000 0.267 232 L C -1.940 175.022 176.870 0.153 0.000 1.033 232 L CA -2.591 52.327 54.840 0.131 0.000 0.802 232 L CB 0.377 42.566 42.059 0.217 0.000 1.267 232 L HN 0.150 nan 8.230 nan 0.000 0.457 233 P HA 0.055 nan 4.420 nan 0.000 0.258 233 P C -0.601 176.837 177.300 0.230 0.000 1.214 233 P CA 0.114 63.299 63.100 0.142 0.000 0.872 233 P CB 0.338 32.102 31.700 0.107 0.000 0.890 234 A N 3.474 126.402 122.820 0.179 0.000 2.346 234 A HA 0.532 4.851 4.320 -0.001 0.000 0.252 234 A C 1.508 179.216 177.584 0.207 0.000 1.089 234 A CA 0.302 52.457 52.037 0.198 0.000 0.797 234 A CB -0.478 18.577 19.000 0.092 0.000 1.047 234 A HN 0.763 nan 8.150 nan 0.000 0.494 235 G N -1.431 107.496 108.800 0.212 0.000 2.143 235 G HA2 0.180 4.139 3.960 -0.001 0.000 0.248 235 G HA3 0.180 4.139 3.960 -0.001 0.000 0.248 235 G C 0.506 175.546 174.900 0.232 0.000 0.991 235 G CA 0.582 45.788 45.100 0.176 0.000 0.689 235 G HN 2.040 nan 8.290 nan 0.000 0.522 236 A N -0.524 122.522 122.820 0.378 0.000 2.287 236 A HA 0.774 5.094 4.320 -0.001 0.000 0.273 236 A C 1.766 179.509 177.584 0.264 0.000 1.091 236 A CA 0.919 53.114 52.037 0.262 0.000 0.817 236 A CB 0.471 19.424 19.000 -0.079 0.000 1.069 236 A HN 1.381 nan 8.150 nan 0.000 0.492 237 G N -0.195 108.701 108.800 0.160 0.000 2.408 237 G HA2 0.367 4.327 3.960 -0.001 0.000 0.217 237 G HA3 0.367 4.327 3.960 -0.001 0.000 0.217 237 G C 0.663 175.658 174.900 0.158 0.000 1.150 237 G CA 1.044 46.227 45.100 0.138 0.000 0.776 237 G HN 1.432 nan 8.290 nan 0.000 0.542 238 G N -1.826 107.041 108.800 0.112 0.000 2.696 238 G HA2 0.516 4.475 3.960 -0.001 0.000 0.295 238 G HA3 0.516 4.475 3.960 -0.001 0.000 0.295 238 G C -2.126 172.783 174.900 0.015 0.000 1.398 238 G CA -0.729 44.462 45.100 0.152 0.000 0.920 238 G HN -0.015 nan 8.290 nan 0.000 0.492 239 Y N 0.799 121.100 120.300 0.002 0.000 2.338 239 Y HA 0.470 5.019 4.550 -0.001 0.000 0.328 239 Y C 0.159 176.049 175.900 -0.016 0.000 0.965 239 Y CA -0.869 57.224 58.100 -0.011 0.000 1.208 239 Y CB 2.178 40.625 38.460 -0.023 0.000 1.132 239 Y HN 0.341 nan 8.280 nan 0.000 0.469 240 V N 5.427 125.373 119.914 0.054 0.000 2.439 240 V HA 0.333 4.452 4.120 -0.001 0.000 0.282 240 V C -0.047 176.060 176.094 0.022 0.000 1.039 240 V CA -0.723 61.605 62.300 0.047 0.000 0.913 240 V CB 1.560 33.417 31.823 0.056 0.000 0.983 240 V HN 0.590 nan 8.190 nan 0.000 0.460 241 L N 4.332 125.553 121.223 -0.004 0.000 2.387 241 L HA 0.377 4.717 4.340 -0.001 0.000 0.259 241 L C 0.249 177.109 176.870 -0.017 0.000 1.050 241 L CA 0.088 54.902 54.840 -0.044 0.000 0.922 241 L CB 1.471 43.470 42.059 -0.099 0.000 1.280 241 L HN 0.691 nan 8.230 nan 0.000 0.449 242 S N 2.821 118.544 115.700 0.038 0.000 2.404 242 S HA 0.554 5.023 4.470 -0.001 0.000 0.309 242 S C 0.891 175.578 174.600 0.145 0.000 1.076 242 S CA 0.293 58.568 58.200 0.125 0.000 1.095 242 S CB 0.710 64.038 63.200 0.214 0.000 0.972 242 S HN 0.801 nan 8.310 nan 0.000 0.484 243 A N 3.305 126.164 122.820 0.065 0.000 2.869 243 A HA -0.123 4.197 4.320 -0.001 0.000 0.280 243 A C 0.773 178.205 177.584 -0.252 0.000 1.458 243 A CA 1.058 53.017 52.037 -0.130 0.000 0.776 243 A CB -2.374 16.719 19.000 0.154 0.000 1.028 243 A HN 0.984 nan 8.150 nan 0.000 0.547 244 V N -1.594 118.183 119.914 -0.228 0.000 2.840 244 V HA 0.020 4.139 4.120 -0.001 0.000 0.234 244 V C 2.166 178.242 176.094 -0.031 0.000 1.159 244 V CA 0.978 63.233 62.300 -0.074 0.000 1.194 244 V CB -0.571 31.189 31.823 -0.105 0.000 0.971 244 V HN 0.497 nan 8.190 nan 0.000 0.494 245 L N 1.741 122.909 121.223 -0.091 0.000 2.051 245 L HA -0.242 4.097 4.340 -0.001 0.000 0.214 245 L C 2.617 179.564 176.870 0.129 0.000 1.076 245 L CA 2.578 57.436 54.840 0.030 0.000 0.758 245 L CB -1.398 40.650 42.059 -0.017 0.000 0.890 245 L HN 0.712 nan 8.230 nan 0.000 0.433 246 H N -3.158 115.967 119.070 0.092 0.000 2.546 246 H HA -0.021 4.534 4.556 -0.001 0.000 0.277 246 H C 0.703 176.018 175.328 -0.021 0.000 1.004 246 H CA 0.658 56.744 56.048 0.063 0.000 1.231 246 H CB -0.060 29.742 29.762 0.068 0.000 1.382 246 H HN 0.329 nan 8.280 nan 0.000 0.580 247 D N 0.201 120.662 120.400 0.102 0.000 2.355 247 D HA 0.012 4.652 4.640 -0.001 0.000 0.218 247 D C -0.293 175.508 176.300 -0.832 0.000 1.004 247 D CA 0.392 54.054 54.000 -0.564 0.000 0.880 247 D CB 0.080 40.461 40.800 -0.700 0.000 0.911 247 D HN 0.419 nan 8.370 nan 0.000 0.528 248 W N 1.259 122.560 121.300 0.001 0.000 2.799 248 W HA 0.230 4.889 4.660 -0.001 0.000 0.349 248 W C 0.209 176.800 176.519 0.121 0.000 1.100 248 W CA -1.138 56.266 57.345 0.098 0.000 1.174 248 W CB 0.658 30.191 29.460 0.121 0.000 1.427 248 W HN -0.253 nan 8.180 nan 0.000 0.547 249 D N -0.566 120.086 120.400 0.419 0.000 2.414 249 D HA 0.018 4.658 4.640 -0.001 0.000 0.251 249 D C 0.748 177.193 176.300 0.242 0.000 1.252 249 D CA -0.031 54.132 54.000 0.272 0.000 0.999 249 D CB 0.707 41.651 40.800 0.240 0.000 1.093 249 D HN 0.324 nan 8.370 nan 0.000 0.515 250 D N -0.803 119.696 120.400 0.164 0.000 2.092 250 D HA -0.133 4.507 4.640 -0.001 0.000 0.193 250 D C 2.087 178.456 176.300 0.114 0.000 0.994 250 D CA 0.966 55.040 54.000 0.123 0.000 0.828 250 D CB -0.145 40.708 40.800 0.089 0.000 0.963 250 D HN 0.216 nan 8.370 nan 0.000 0.450 251 L N 1.300 122.590 121.223 0.112 0.000 1.990 251 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 251 L C 2.651 179.582 176.870 0.102 0.000 1.072 251 L CA 1.534 56.428 54.840 0.090 0.000 0.755 251 L CB -0.865 41.242 42.059 0.080 0.000 0.889 251 L HN -0.072 nan 8.230 nan 0.000 0.432 252 S N -0.771 115.027 115.700 0.164 0.000 2.359 252 S HA -0.234 4.236 4.470 -0.001 0.000 0.224 252 S C 2.127 176.789 174.600 0.104 0.000 1.035 252 S CA 1.163 59.479 58.200 0.195 0.000 1.018 252 S CB -0.670 62.755 63.200 0.374 0.000 0.876 252 S HN 0.548 nan 8.310 nan 0.000 0.448 253 A N 1.529 124.418 122.820 0.115 0.000 1.940 253 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 253 A C 2.466 180.030 177.584 -0.034 0.000 1.176 253 A CA 1.916 53.963 52.037 0.017 0.000 0.631 253 A CB -1.078 17.976 19.000 0.090 0.000 0.814 253 A HN 0.590 nan 8.150 nan 0.000 0.446 254 V N -2.743 117.176 119.914 0.009 0.000 2.548 254 V HA 0.065 4.185 4.120 -0.001 0.000 0.249 254 V C 2.475 178.559 176.094 -0.016 0.000 1.055 254 V CA 1.549 63.845 62.300 -0.007 0.000 1.065 254 V CB -1.389 30.441 31.823 0.011 0.000 0.681 254 V HN 0.516 nan 8.190 nan 0.000 0.462 255 A N 1.411 124.242 122.820 0.018 0.000 1.851 255 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 255 A C 2.219 179.796 177.584 -0.012 0.000 1.195 255 A CA 2.427 54.496 52.037 0.054 0.000 0.622 255 A CB -0.814 18.286 19.000 0.166 0.000 0.831 255 A HN 0.572 nan 8.150 nan 0.000 0.444 256 I N -0.415 120.074 120.570 -0.135 0.000 2.151 256 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 256 I C 2.501 178.473 176.117 -0.242 0.000 1.080 256 I CA 1.374 62.452 61.300 -0.371 0.000 1.339 256 I CB -0.432 37.132 38.000 -0.728 0.000 1.039 256 I HN 0.315 nan 8.210 nan 0.000 0.409 257 L N 0.132 121.252 121.223 -0.173 0.000 2.046 257 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 257 L C 2.891 179.699 176.870 -0.103 0.000 1.077 257 L CA 1.394 56.159 54.840 -0.126 0.000 0.747 257 L CB -0.504 41.503 42.059 -0.087 0.000 0.896 257 L HN 0.197 nan 8.230 nan 0.000 0.432 258 R N -0.591 119.864 120.500 -0.075 0.000 2.091 258 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 258 R C 2.385 178.638 176.300 -0.078 0.000 1.136 258 R CA 1.008 57.071 56.100 -0.063 0.000 0.959 258 R CB -0.344 29.936 30.300 -0.033 0.000 0.856 258 R HN 0.284 nan 8.270 nan 0.000 0.437 259 R N 0.477 120.935 120.500 -0.071 0.000 2.091 259 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 259 R C 2.330 178.554 176.300 -0.127 0.000 1.136 259 R CA 1.274 57.335 56.100 -0.065 0.000 0.959 259 R CB -1.179 29.102 30.300 -0.031 0.000 0.856 259 R HN 0.332 nan 8.270 nan 0.000 0.437 260 C N -0.036 119.172 119.300 -0.155 0.000 2.446 260 C HA 0.029 4.489 4.460 -0.001 0.000 0.277 260 C C 2.867 177.638 174.990 -0.366 0.000 1.275 260 C CA 0.457 59.313 59.018 -0.270 0.000 1.727 260 C CB -1.139 26.516 27.740 -0.140 0.000 2.010 260 C HN 0.540 nan 8.230 nan 0.000 0.486 261 A N 1.056 123.749 122.820 -0.212 0.000 1.873 261 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 261 A C 1.957 179.430 177.584 -0.185 0.000 1.193 261 A CA 2.111 54.045 52.037 -0.172 0.000 0.629 261 A CB -0.724 18.213 19.000 -0.105 0.000 0.826 261 A HN 0.703 nan 8.150 nan 0.000 0.447 262 E N -0.429 119.679 120.200 -0.153 0.000 2.033 262 E HA -0.168 4.182 4.350 -0.001 0.000 0.199 262 E C 2.325 178.830 176.600 -0.159 0.000 1.011 262 E CA 1.265 57.593 56.400 -0.120 0.000 0.815 262 E CB -0.371 29.282 29.700 -0.078 0.000 0.755 262 E HN 0.609 nan 8.360 nan 0.000 0.451 263 A N 1.023 123.701 122.820 -0.238 0.000 2.024 263 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 263 A C 2.283 179.644 177.584 -0.372 0.000 1.164 263 A CA 1.741 53.623 52.037 -0.259 0.000 0.643 263 A CB -0.534 18.305 19.000 -0.269 0.000 0.806 263 A HN 0.306 nan 8.150 nan 0.000 0.451 264 A N -1.343 121.145 122.820 -0.553 0.000 1.975 264 A HA 0.424 4.743 4.320 -0.001 0.000 0.215 264 A C 1.901 179.413 177.584 -0.120 0.000 1.170 264 A CA 1.475 53.302 52.037 -0.349 0.000 0.656 264 A CB -1.180 17.607 19.000 -0.356 0.000 0.821 264 A HN 2.002 nan 8.150 nan 0.000 0.449 265 G N -0.479 108.251 108.800 -0.116 0.000 2.598 265 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.269 265 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.269 265 G C 0.821 175.697 174.900 -0.040 0.000 1.289 265 G CA 1.113 46.178 45.100 -0.058 0.000 0.926 265 G HN 1.566 nan 8.290 nan 0.000 0.567 266 S N -0.388 115.300 115.700 -0.020 0.000 2.671 266 S HA 0.437 4.906 4.470 -0.001 0.000 0.220 266 S C 1.693 176.293 174.600 -0.001 0.000 0.951 266 S CA 0.914 59.106 58.200 -0.012 0.000 0.932 266 S CB 0.534 63.729 63.200 -0.009 0.000 0.777 266 S HN 1.938 nan 8.310 nan 0.000 0.508 267 G N -0.060 108.744 108.800 0.007 0.000 2.833 267 G HA2 0.568 4.528 3.960 -0.001 0.000 0.214 267 G HA3 0.568 4.528 3.960 -0.001 0.000 0.214 267 G C 0.440 175.365 174.900 0.042 0.000 1.075 267 G CA 0.134 45.248 45.100 0.024 0.000 0.799 267 G HN 0.673 nan 8.290 nan 0.000 0.541 268 G N -0.398 108.428 108.800 0.044 0.000 2.932 268 G HA2 0.618 4.578 3.960 -0.001 0.000 0.283 268 G HA3 0.618 4.578 3.960 -0.001 0.000 0.283 268 G C -0.912 174.023 174.900 0.059 0.000 1.336 268 G CA -0.120 45.030 45.100 0.084 0.000 1.056 268 G HN 0.733 nan 8.290 nan 0.000 0.522 269 V N -2.633 117.338 119.914 0.095 0.000 2.864 269 V HA 0.794 4.914 4.120 -0.001 0.000 0.314 269 V C -0.563 175.578 176.094 0.078 0.000 1.073 269 V CA -1.061 61.275 62.300 0.060 0.000 0.956 269 V CB 1.705 33.562 31.823 0.056 0.000 1.023 269 V HN 0.493 nan 8.190 nan 0.000 0.435 270 V N 4.377 124.304 119.914 0.022 0.000 2.326 270 V HA 0.410 4.530 4.120 -0.001 0.000 0.281 270 V C -0.662 175.418 176.094 -0.023 0.000 1.015 270 V CA -0.267 62.047 62.300 0.022 0.000 0.823 270 V CB 1.014 32.822 31.823 -0.024 0.000 1.009 270 V HN 0.690 nan 8.190 nan 0.000 0.436 271 L N 6.009 127.209 121.223 -0.038 0.000 2.259 271 L HA 0.427 4.766 4.340 -0.001 0.000 0.288 271 L C 0.048 176.875 176.870 -0.072 0.000 1.051 271 L CA 0.089 54.857 54.840 -0.119 0.000 0.824 271 L CB 1.438 43.346 42.059 -0.251 0.000 1.206 271 L HN 0.490 nan 8.230 nan 0.000 0.429 272 V N 6.115 125.989 119.914 -0.067 0.000 2.385 272 V HA 0.479 4.598 4.120 -0.001 0.000 0.269 272 V C 0.090 176.155 176.094 -0.047 0.000 1.043 272 V CA -0.204 62.067 62.300 -0.048 0.000 0.906 272 V CB 0.675 32.474 31.823 -0.040 0.000 0.995 272 V HN 0.560 nan 8.190 nan 0.000 0.467 273 I N 6.813 127.358 120.570 -0.042 0.000 2.330 273 I HA 0.597 4.766 4.170 -0.001 0.000 0.286 273 I C 0.110 176.250 176.117 0.040 0.000 1.025 273 I CA -0.062 61.197 61.300 -0.068 0.000 1.197 273 I CB 1.044 38.918 38.000 -0.210 0.000 1.358 273 I HN 0.739 nan 8.210 nan 0.000 0.467 274 E N 3.781 124.032 120.200 0.086 0.000 2.460 274 E HA 0.710 5.060 4.350 -0.001 0.000 0.277 274 E C -1.297 175.437 176.600 0.223 0.000 1.010 274 E CA -0.976 55.538 56.400 0.190 0.000 0.838 274 E CB 2.277 32.053 29.700 0.128 0.000 1.448 274 E HN 0.541 nan 8.360 nan 0.000 0.462 275 A N 1.810 124.803 122.820 0.288 0.000 2.621 275 A HA 0.362 4.681 4.320 -0.001 0.000 0.329 275 A C -0.213 177.480 177.584 0.182 0.000 1.458 275 A CA -0.362 51.817 52.037 0.238 0.000 1.052 275 A CB -0.042 19.112 19.000 0.256 0.000 1.142 275 A HN 0.286 nan 8.150 nan 0.000 0.523 276 V N 3.051 123.048 119.914 0.137 0.000 2.999 276 V HA 0.421 4.540 4.120 -0.001 0.000 0.307 276 V C 1.025 177.174 176.094 0.091 0.000 1.084 276 V CA 0.122 62.485 62.300 0.105 0.000 1.155 276 V CB 0.813 32.681 31.823 0.075 0.000 0.975 276 V HN 1.293 nan 8.190 nan 0.000 0.490 277 A N 4.798 127.663 122.820 0.076 0.000 2.524 277 A HA 0.498 4.817 4.320 -0.001 0.000 0.271 277 A C 1.385 179.001 177.584 0.053 0.000 1.097 277 A CA 0.735 52.809 52.037 0.060 0.000 0.791 277 A CB -0.999 18.031 19.000 0.050 0.000 1.028 277 A HN 2.389 nan 8.150 nan 0.000 0.518 278 G N 2.393 111.226 108.800 0.055 0.000 2.901 278 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.194 278 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.194 278 G C -0.120 174.818 174.900 0.064 0.000 1.020 278 G CA 0.011 45.141 45.100 0.050 0.000 0.787 278 G HN 0.671 nan 8.290 nan 0.000 0.477 279 D N 0.748 121.200 120.400 0.086 0.000 2.400 279 D HA 0.358 4.998 4.640 -0.001 0.000 0.238 279 D C 1.160 177.531 176.300 0.117 0.000 1.157 279 D CA 0.049 54.118 54.000 0.115 0.000 0.889 279 D CB 0.952 41.843 40.800 0.152 0.000 1.199 279 D HN 0.269 nan 8.370 nan 0.000 0.436 280 E N -0.181 120.100 120.200 0.135 0.000 2.516 280 E HA -0.126 4.224 4.350 -0.001 0.000 0.199 280 E C 0.220 176.920 176.600 0.167 0.000 1.069 280 E CA 0.800 57.260 56.400 0.100 0.000 0.876 280 E CB 0.020 29.756 29.700 0.061 0.000 0.843 280 E HN 0.343 nan 8.360 nan 0.000 0.530 281 H N -1.697 117.372 119.070 -0.002 0.000 2.785 281 H HA 0.508 5.063 4.556 -0.001 0.000 0.268 281 H C -0.991 174.345 175.328 0.013 0.000 1.153 281 H CA 0.285 56.325 56.048 -0.012 0.000 1.111 281 H CB 1.077 30.888 29.762 0.082 0.000 1.633 281 H HN 0.057 nan 8.280 nan 0.000 0.576 282 A N 0.560 123.441 122.820 0.102 0.000 2.293 282 A HA 0.698 5.017 4.320 -0.001 0.000 0.312 282 A C 0.585 178.179 177.584 0.016 0.000 1.309 282 A CA -0.074 51.998 52.037 0.059 0.000 0.839 282 A CB 0.222 19.276 19.000 0.090 0.000 1.155 282 A HN 0.345 nan 8.150 nan 0.000 0.501 283 G N 0.061 108.850 108.800 -0.019 0.000 2.735 283 G HA2 0.484 4.443 3.960 -0.001 0.000 0.301 283 G HA3 0.484 4.443 3.960 -0.001 0.000 0.301 283 G C 0.904 175.794 174.900 -0.017 0.000 1.279 283 G CA 0.334 45.418 45.100 -0.026 0.000 1.019 283 G HN 0.894 nan 8.290 nan 0.000 0.497 284 T N -3.021 111.523 114.554 -0.016 0.000 2.995 284 T HA 0.041 4.390 4.350 -0.001 0.000 0.269 284 T C 2.261 176.960 174.700 -0.002 0.000 1.091 284 T CA 1.646 63.743 62.100 -0.005 0.000 1.128 284 T CB -0.210 68.653 68.868 -0.009 0.000 0.891 284 T HN 0.637 nan 8.240 nan 0.000 0.492 285 G N 1.199 109.985 108.800 -0.022 0.000 2.403 285 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.216 285 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.216 285 G C 1.467 176.381 174.900 0.023 0.000 1.154 285 G CA 0.984 46.074 45.100 -0.017 0.000 0.784 285 G HN 0.440 nan 8.290 nan 0.000 0.538 286 M N 1.306 120.894 119.600 -0.020 0.000 2.117 286 M HA 0.011 4.491 4.480 -0.001 0.000 0.262 286 M C 1.868 178.149 176.300 -0.032 0.000 1.065 286 M CA 1.977 57.248 55.300 -0.048 0.000 1.114 286 M CB -0.613 31.933 32.600 -0.090 0.000 1.361 286 M HN 0.242 nan 8.290 nan 0.000 0.408 287 D N -0.619 119.778 120.400 -0.005 0.000 2.117 287 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 287 D C 1.944 178.277 176.300 0.056 0.000 0.987 287 D CA 1.401 55.412 54.000 0.019 0.000 0.829 287 D CB -0.116 40.701 40.800 0.028 0.000 0.961 287 D HN 0.488 nan 8.370 nan 0.000 0.460 288 L N -0.131 121.150 121.223 0.098 0.000 2.056 288 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 288 L C 2.755 179.754 176.870 0.215 0.000 1.078 288 L CA 0.926 55.876 54.840 0.184 0.000 0.749 288 L CB -0.460 41.745 42.059 0.244 0.000 0.901 288 L HN 0.103 nan 8.230 nan 0.000 0.433 289 R N -0.095 120.543 120.500 0.230 0.000 2.073 289 R HA -0.185 4.154 4.340 -0.001 0.000 0.234 289 R C 2.362 178.600 176.300 -0.103 0.000 1.134 289 R CA 1.415 57.553 56.100 0.063 0.000 0.952 289 R CB -0.040 30.271 30.300 0.018 0.000 0.850 289 R HN 0.209 nan 8.270 nan 0.000 0.433 290 M N 0.601 120.170 119.600 -0.051 0.000 2.159 290 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 290 M C 2.242 178.605 176.300 0.104 0.000 1.063 290 M CA 1.109 56.438 55.300 0.048 0.000 1.110 290 M CB -0.954 31.670 32.600 0.041 0.000 1.374 290 M HN 0.254 nan 8.290 nan 0.000 0.411 291 L N 0.458 121.716 121.223 0.057 0.000 2.044 291 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 291 L C 2.537 179.402 176.870 -0.009 0.000 1.075 291 L CA 2.333 57.204 54.840 0.052 0.000 0.747 291 L CB -1.157 40.935 42.059 0.054 0.000 0.903 291 L HN 0.465 nan 8.230 nan 0.000 0.435 292 T N -3.407 111.100 114.554 -0.079 0.000 2.867 292 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 292 T C 1.818 176.364 174.700 -0.257 0.000 1.057 292 T CA 1.484 63.467 62.100 -0.194 0.000 1.136 292 T CB -0.803 67.784 68.868 -0.467 0.000 0.874 292 T HN 0.370 nan 8.240 nan 0.000 0.466 293 Y N 1.457 121.389 120.300 -0.612 0.000 2.176 293 Y HA 0.223 4.773 4.550 -0.001 0.000 0.291 293 Y C 1.598 176.858 175.900 -1.066 0.000 1.122 293 Y CA 0.649 58.081 58.100 -1.112 0.000 1.128 293 Y CB -0.074 37.158 38.460 -2.047 0.000 1.005 293 Y HN 0.374 nan 8.280 nan 0.000 0.509 294 F N -2.924 116.949 119.950 -0.128 0.000 2.915 294 F HA 0.523 5.049 4.527 -0.001 0.000 0.347 294 F C 1.328 177.097 175.800 -0.052 0.000 1.104 294 F CA -0.330 57.579 58.000 -0.152 0.000 1.126 294 F CB 0.138 38.956 39.000 -0.304 0.000 1.145 294 F HN -0.054 nan 8.300 nan 0.000 0.541 295 G N 0.875 109.779 108.800 0.172 0.000 2.182 295 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.248 295 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.248 295 G C 0.570 175.574 174.900 0.173 0.000 1.042 295 G CA -0.062 45.122 45.100 0.141 0.000 0.775 295 G HN 0.851 nan 8.290 nan 0.000 0.501 296 G N -0.519 108.409 108.800 0.214 0.000 2.543 296 G HA2 0.917 4.876 3.960 -0.001 0.000 0.267 296 G HA3 0.917 4.876 3.960 -0.001 0.000 0.267 296 G C -0.033 174.954 174.900 0.146 0.000 1.406 296 G CA -0.070 45.138 45.100 0.180 0.000 1.048 296 G HN 1.353 nan 8.290 nan 0.000 0.548 297 K N -1.072 119.412 120.400 0.140 0.000 2.639 297 K HA 0.287 4.606 4.320 -0.001 0.000 0.279 297 K C -1.365 175.304 176.600 0.116 0.000 0.976 297 K CA -0.821 55.530 56.287 0.107 0.000 0.861 297 K CB 1.563 34.121 32.500 0.097 0.000 1.436 297 K HN 0.406 nan 8.250 nan 0.000 0.400 298 E N 1.845 122.092 120.200 0.079 0.000 2.343 298 E HA 0.255 4.604 4.350 -0.001 0.000 0.269 298 E C -0.579 176.076 176.600 0.092 0.000 1.047 298 E CA -0.467 55.987 56.400 0.091 0.000 0.874 298 E CB 1.181 30.912 29.700 0.053 0.000 1.033 298 E HN 0.342 nan 8.360 nan 0.000 0.409 299 R N 0.414 120.975 120.500 0.102 0.000 2.888 299 R HA 0.354 4.694 4.340 -0.001 0.000 0.266 299 R C -0.291 176.050 176.300 0.068 0.000 1.020 299 R CA -0.723 55.425 56.100 0.080 0.000 0.963 299 R CB 1.738 32.086 30.300 0.080 0.000 1.197 299 R HN 0.596 nan 8.270 nan 0.000 0.481 300 S N 0.620 116.352 115.700 0.052 0.000 2.693 300 S HA 0.170 4.639 4.470 -0.001 0.000 0.276 300 S C 1.059 175.681 174.600 0.037 0.000 1.192 300 S CA -0.829 57.396 58.200 0.043 0.000 0.994 300 S CB 0.811 64.031 63.200 0.034 0.000 1.012 300 S HN 0.493 nan 8.310 nan 0.000 0.550 301 L N 1.008 122.248 121.223 0.029 0.000 2.081 301 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 301 L C 2.734 179.613 176.870 0.015 0.000 1.080 301 L CA 2.540 57.391 54.840 0.019 0.000 0.754 301 L CB -2.151 39.914 42.059 0.010 0.000 0.893 301 L HN 0.996 nan 8.230 nan 0.000 0.433 302 A N -0.290 122.540 122.820 0.016 0.000 1.851 302 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 302 A C 2.082 179.677 177.584 0.018 0.000 1.195 302 A CA 1.767 53.812 52.037 0.014 0.000 0.622 302 A CB -0.614 18.395 19.000 0.015 0.000 0.831 302 A HN 0.546 nan 8.150 nan 0.000 0.444 303 E N -0.140 120.075 120.200 0.025 0.000 2.118 303 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 303 E C 1.940 178.558 176.600 0.030 0.000 0.992 303 E CA 1.175 57.594 56.400 0.031 0.000 0.804 303 E CB -0.340 29.385 29.700 0.040 0.000 0.741 303 E HN 0.632 nan 8.360 nan 0.000 0.458 304 L N 0.140 121.379 121.223 0.028 0.000 2.093 304 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 304 L C 2.592 179.468 176.870 0.010 0.000 1.085 304 L CA 1.099 55.951 54.840 0.021 0.000 0.755 304 L CB -0.698 41.373 42.059 0.019 0.000 0.904 304 L HN 0.242 nan 8.230 nan 0.000 0.435 305 G N -0.043 108.762 108.800 0.008 0.000 2.418 305 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 305 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 305 G C 1.377 176.279 174.900 0.003 0.000 1.158 305 G CA 0.560 45.661 45.100 0.002 0.000 0.771 305 G HN 0.437 nan 8.290 nan 0.000 0.545 306 E N 0.174 120.380 120.200 0.009 0.000 2.118 306 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 306 E C 2.525 179.131 176.600 0.010 0.000 0.992 306 E CA 0.641 57.048 56.400 0.011 0.000 0.804 306 E CB -0.200 29.510 29.700 0.017 0.000 0.741 306 E HN 0.410 nan 8.360 nan 0.000 0.458 307 L N 0.602 121.832 121.223 0.012 0.000 2.023 307 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 307 L C 2.696 179.564 176.870 -0.003 0.000 1.073 307 L CA 0.922 55.768 54.840 0.010 0.000 0.745 307 L CB -0.592 41.476 42.059 0.014 0.000 0.900 307 L HN 0.136 nan 8.230 nan 0.000 0.435 308 A N 0.275 123.090 122.820 -0.008 0.000 1.948 308 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 308 A C 2.523 180.098 177.584 -0.015 0.000 1.177 308 A CA 1.994 54.021 52.037 -0.018 0.000 0.636 308 A CB -0.767 18.222 19.000 -0.018 0.000 0.815 308 A HN 0.447 nan 8.150 nan 0.000 0.449 309 A N -0.657 122.158 122.820 -0.009 0.000 1.883 309 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 309 A C 2.004 179.584 177.584 -0.007 0.000 1.186 309 A CA 1.620 53.652 52.037 -0.007 0.000 0.624 309 A CB -0.600 18.399 19.000 -0.002 0.000 0.822 309 A HN 0.663 nan 8.150 nan 0.000 0.444 310 Q N -1.094 118.703 119.800 -0.004 0.000 2.515 310 Q HA 0.182 4.522 4.340 -0.001 0.000 0.212 310 Q C 1.350 177.345 176.000 -0.009 0.000 0.970 310 Q CA 0.552 56.354 55.803 -0.003 0.000 0.941 310 Q CB -0.115 28.626 28.738 0.004 0.000 0.998 310 Q HN 0.672 nan 8.270 nan 0.000 0.518 311 A N -0.550 122.260 122.820 -0.017 0.000 2.469 311 A HA 0.450 4.769 4.320 -0.001 0.000 0.245 311 A C 1.212 178.778 177.584 -0.031 0.000 1.221 311 A CA 0.402 52.424 52.037 -0.026 0.000 0.946 311 A CB 0.464 19.442 19.000 -0.037 0.000 1.049 311 A HN 0.319 nan 8.150 nan 0.000 0.529 312 G N -0.553 108.233 108.800 -0.024 0.000 2.137 312 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.237 312 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.237 312 G C -0.050 174.832 174.900 -0.029 0.000 1.002 312 G CA 0.536 45.620 45.100 -0.025 0.000 0.702 312 G HN 0.466 nan 8.290 nan 0.000 0.515 313 L N -0.694 120.511 121.223 -0.029 0.000 2.271 313 L HA 0.966 5.305 4.340 -0.001 0.000 0.265 313 L C 0.402 177.259 176.870 -0.022 0.000 1.013 313 L CA -0.759 54.063 54.840 -0.030 0.000 0.820 313 L CB 2.198 44.234 42.059 -0.037 0.000 1.352 313 L HN 0.553 nan 8.230 nan 0.000 0.443 314 A N 0.251 123.059 122.820 -0.020 0.000 2.465 314 A HA 0.592 4.912 4.320 -0.001 0.000 0.292 314 A C -1.091 176.483 177.584 -0.016 0.000 1.041 314 A CA -0.475 51.552 52.037 -0.016 0.000 0.718 314 A CB 1.284 20.276 19.000 -0.014 0.000 1.266 314 A HN 0.276 nan 8.150 nan 0.000 0.403 315 V N 4.152 124.056 119.914 -0.016 0.000 2.540 315 V HA 0.102 4.221 4.120 -0.001 0.000 0.297 315 V C 1.026 177.107 176.094 -0.021 0.000 1.024 315 V CA 0.314 62.603 62.300 -0.019 0.000 1.105 315 V CB 0.179 31.990 31.823 -0.020 0.000 0.938 315 V HN 0.956 nan 8.190 nan 0.000 0.482 316 R N 3.137 123.625 120.500 -0.021 0.000 2.394 316 R HA 0.570 4.909 4.340 -0.001 0.000 0.220 316 R C 0.292 176.565 176.300 -0.046 0.000 0.887 316 R CA 0.652 56.739 56.100 -0.022 0.000 1.034 316 R CB 0.552 30.849 30.300 -0.005 0.000 1.179 316 R HN 0.682 nan 8.270 nan 0.000 0.561 317 A N 0.609 123.392 122.820 -0.062 0.000 2.594 317 A HA 0.834 5.153 4.320 -0.001 0.000 0.291 317 A C -1.617 175.850 177.584 -0.194 0.000 1.105 317 A CA -0.224 51.706 52.037 -0.179 0.000 0.694 317 A CB 1.889 20.774 19.000 -0.191 0.000 1.291 317 A HN 0.132 nan 8.150 nan 0.000 0.410 318 A N 1.364 123.971 122.820 -0.355 0.000 2.604 318 A HA 0.639 4.959 4.320 -0.001 0.000 0.285 318 A C -1.508 175.924 177.584 -0.254 0.000 1.095 318 A CA -0.468 51.456 52.037 -0.189 0.000 0.842 318 A CB 0.125 19.071 19.000 -0.089 0.000 1.385 318 A HN 1.047 nan 8.150 nan 0.000 0.404 319 H N 2.436 121.497 119.070 -0.015 0.000 2.476 319 H HA 0.589 5.144 4.556 -0.001 0.000 0.328 319 H C -2.678 172.646 175.328 -0.006 0.000 1.073 319 H CA -2.370 53.677 56.048 -0.002 0.000 1.229 319 H CB 1.160 30.931 29.762 0.015 0.000 1.432 319 H HN 0.409 nan 8.280 nan 0.000 0.477 320 P HA 0.114 nan 4.420 nan 0.000 0.287 320 P C -0.209 177.125 177.300 0.058 0.000 1.281 320 P CA -0.259 62.885 63.100 0.072 0.000 0.781 320 P CB 1.408 33.143 31.700 0.058 0.000 0.903 321 I N 1.744 122.333 120.570 0.032 0.000 4.088 321 I HA 0.076 4.246 4.170 -0.001 0.000 0.239 321 I C 2.435 178.523 176.117 -0.047 0.000 1.479 321 I CA -0.465 60.831 61.300 -0.007 0.000 0.897 321 I CB -0.968 37.014 38.000 -0.031 0.000 1.709 321 I HN 0.365 nan 8.210 nan 0.000 0.750 322 S N -0.018 115.595 115.700 -0.145 0.000 2.372 322 S HA -0.214 4.255 4.470 -0.001 0.000 0.227 322 S C 1.156 175.505 174.600 -0.418 0.000 1.044 322 S CA 2.225 60.194 58.200 -0.385 0.000 1.050 322 S CB -0.143 62.664 63.200 -0.656 0.000 0.901 322 S HN 0.539 nan 8.310 nan 0.000 0.447 323 Y N -0.882 119.359 120.300 -0.099 0.000 2.648 323 Y HA 0.397 4.946 4.550 -0.001 0.000 0.270 323 Y C 0.388 176.282 175.900 -0.010 0.000 1.043 323 Y CA -0.449 57.546 58.100 -0.175 0.000 1.238 323 Y CB 0.081 38.103 38.460 -0.730 0.000 1.385 323 Y HN 0.252 nan 8.280 nan 0.000 0.569 324 V N -3.145 116.864 119.914 0.159 0.000 3.271 324 V HA 0.922 5.041 4.120 -0.001 0.000 0.305 324 V C -0.130 176.023 176.094 0.098 0.000 1.303 324 V CA -0.966 61.436 62.300 0.171 0.000 1.038 324 V CB 1.684 33.658 31.823 0.251 0.000 1.197 324 V HN -0.143 nan 8.190 nan 0.000 0.478 325 S N -0.222 115.527 115.700 0.080 0.000 2.599 325 S HA 0.760 5.229 4.470 -0.001 0.000 0.287 325 S C -0.800 173.805 174.600 0.008 0.000 1.105 325 S CA -0.510 57.720 58.200 0.049 0.000 0.899 325 S CB 1.582 64.817 63.200 0.058 0.000 1.100 325 S HN 0.685 nan 8.310 nan 0.000 0.482 326 I N 2.221 122.802 120.570 0.019 0.000 2.428 326 I HA 0.303 4.472 4.170 -0.001 0.000 0.279 326 I C -0.987 175.148 176.117 0.030 0.000 1.040 326 I CA -0.610 60.668 61.300 -0.038 0.000 1.171 326 I CB 1.198 39.116 38.000 -0.136 0.000 1.312 326 I HN 0.214 nan 8.210 nan 0.000 0.470 327 V N 6.053 125.957 119.914 -0.016 0.000 2.385 327 V HA 0.168 4.287 4.120 -0.001 0.000 0.269 327 V C 0.375 176.446 176.094 -0.038 0.000 1.043 327 V CA -0.379 61.914 62.300 -0.011 0.000 0.906 327 V CB 1.295 33.111 31.823 -0.011 0.000 0.995 327 V HN 0.683 nan 8.190 nan 0.000 0.467 328 E N 5.883 126.077 120.200 -0.010 0.000 2.146 328 E HA 0.596 4.945 4.350 -0.001 0.000 0.282 328 E C -0.920 175.673 176.600 -0.012 0.000 0.989 328 E CA -0.534 55.853 56.400 -0.021 0.000 0.799 328 E CB 0.954 30.694 29.700 0.066 0.000 1.088 328 E HN 0.657 nan 8.360 nan 0.000 0.397 329 M N 2.834 122.421 119.600 -0.022 0.000 2.464 329 M HA 0.389 4.868 4.480 -0.001 0.000 0.308 329 M C -0.287 176.004 176.300 -0.015 0.000 1.127 329 M CA -0.836 54.453 55.300 -0.019 0.000 0.913 329 M CB 2.232 34.816 32.600 -0.027 0.000 1.689 329 M HN 0.508 nan 8.290 nan 0.000 0.445 330 T N -0.890 113.656 114.554 -0.014 0.000 2.888 330 T HA 0.889 5.238 4.350 -0.001 0.000 0.288 330 T C -0.222 174.465 174.700 -0.023 0.000 1.063 330 T CA -0.978 61.114 62.100 -0.014 0.000 1.010 330 T CB 1.570 70.436 68.868 -0.003 0.000 1.214 330 T HN 0.788 nan 8.240 nan 0.000 0.533 331 A N 0.961 123.766 122.820 -0.026 0.000 2.366 331 A HA 0.657 4.976 4.320 -0.001 0.000 0.249 331 A C 0.435 178.007 177.584 -0.020 0.000 1.084 331 A CA -0.802 51.217 52.037 -0.029 0.000 0.794 331 A CB -0.351 18.629 19.000 -0.032 0.000 1.034 331 A HN 1.191 nan 8.150 nan 0.000 0.491 332 L N 0.000 121.211 121.223 -0.020 0.000 2.949 332 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 332 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 332 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502