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 1iy8_1_C DATA FIRST_RESID 10 DATA SEQUENCE RFTDRVVLIT GGGSGLGRAT AVRLAAEGAK LSLVDVSSEG LEASKAAVLE DATA SEQUENCE TAPDAEVLTT VADVSDEAQV EAYVTATTER FGRIDGFFNN AGIEGKQNPT DATA SEQUENCE ESFTAAEFDK VVSINLRGVF LGLEKVLKIM REQGSGMVVN TASVGGIRGI DATA SEQUENCE GNQSGYAAAK HGVVGLTRNS AVEYGRYGIR INAIAPGAIW TPMVENSMKQ DATA SEQUENCE LDPENPRKAA EEFIQVNPSK RYGEAPEIAA VVAFLLSDDA SYVNATVVPI DATA SEQUENCE DGGQSAAY 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.035 176.300 -0.442 0.000 0.893 10 R CA 0.000 55.996 56.100 -0.174 0.000 0.921 10 R CB 0.000 30.165 30.300 -0.224 0.000 0.687 11 F N 1.159 121.100 119.950 -0.015 0.000 2.735 11 F HA 0.248 4.775 4.527 0.001 0.000 0.308 11 F C 0.396 176.179 175.800 -0.029 0.000 1.112 11 F CA -0.202 57.782 58.000 -0.027 0.000 1.235 11 F CB 1.316 40.295 39.000 -0.035 0.000 1.027 11 F HN -0.274 nan 8.300 nan 0.000 0.528 12 T N 2.357 116.959 114.554 0.080 0.000 2.778 12 T HA -0.092 4.259 4.350 0.001 0.000 0.282 12 T C 0.340 175.060 174.700 0.034 0.000 0.983 12 T CA 0.701 62.831 62.100 0.051 0.000 1.193 12 T CB -0.158 68.725 68.868 0.024 0.000 0.938 12 T HN 0.317 nan 8.240 nan 0.000 0.523 13 D N 1.418 121.838 120.400 0.033 0.000 2.983 13 D HA -0.162 4.478 4.640 0.001 0.000 0.225 13 D C 0.340 176.641 176.300 0.002 0.000 1.174 13 D CA 0.979 54.988 54.000 0.015 0.000 0.831 13 D CB -0.448 40.363 40.800 0.019 0.000 1.104 13 D HN 0.607 nan 8.370 nan 0.000 0.421 14 R N 0.045 120.561 120.500 0.027 0.000 2.368 14 R HA 0.500 4.840 4.340 0.001 0.000 0.302 14 R C 0.064 176.350 176.300 -0.024 0.000 1.002 14 R CA -0.688 55.431 56.100 0.033 0.000 0.929 14 R CB 1.748 32.114 30.300 0.110 0.000 1.073 14 R HN -0.161 nan 8.270 nan 0.000 0.464 15 V N 4.201 124.067 119.914 -0.080 0.000 2.406 15 V HA 0.204 4.325 4.120 0.001 0.000 0.272 15 V C 0.052 176.095 176.094 -0.086 0.000 1.043 15 V CA -0.495 61.678 62.300 -0.213 0.000 0.915 15 V CB 1.413 33.089 31.823 -0.245 0.000 0.988 15 V HN 0.438 nan 8.190 nan 0.000 0.466 16 V N 6.407 126.259 119.914 -0.104 0.000 2.487 16 V HA 0.448 4.568 4.120 0.001 0.000 0.298 16 V C -0.387 175.724 176.094 0.028 0.000 1.028 16 V CA -0.662 61.637 62.300 -0.001 0.000 0.860 16 V CB 1.764 33.568 31.823 -0.032 0.000 0.991 16 V HN 0.682 nan 8.190 nan 0.000 0.427 17 L N 6.985 128.290 121.223 0.137 0.000 2.282 17 L HA 0.676 5.017 4.340 0.001 0.000 0.288 17 L C -0.628 176.407 176.870 0.275 0.000 1.033 17 L CA 0.285 55.239 54.840 0.190 0.000 0.807 17 L CB 0.882 43.059 42.059 0.195 0.000 1.209 17 L HN 0.557 nan 8.230 nan 0.000 0.423 18 I N 4.392 125.050 120.570 0.146 0.000 2.447 18 I HA 0.359 4.530 4.170 0.001 0.000 0.287 18 I C -0.058 176.030 176.117 -0.048 0.000 1.023 18 I CA -0.579 60.781 61.300 0.099 0.000 1.083 18 I CB 2.117 40.190 38.000 0.121 0.000 1.245 18 I HN 0.690 nan 8.210 nan 0.000 0.434 19 T N 1.086 115.551 114.554 -0.148 0.000 2.928 19 T HA 0.579 4.929 4.350 0.001 0.000 0.284 19 T C 0.942 175.502 174.700 -0.232 0.000 1.008 19 T CA 0.088 62.050 62.100 -0.230 0.000 1.057 19 T CB 1.670 70.400 68.868 -0.231 0.000 1.018 19 T HN 1.076 nan 8.240 nan 0.000 0.493 20 G N 0.869 109.562 108.800 -0.179 0.000 2.176 20 G HA2 -0.158 3.803 3.960 0.001 0.000 0.252 20 G HA3 -0.158 3.803 3.960 0.001 0.000 0.252 20 G C 0.859 175.694 174.900 -0.108 0.000 1.024 20 G CA 0.093 45.104 45.100 -0.147 0.000 0.755 20 G HN 1.469 nan 8.290 nan 0.000 0.507 21 G N -0.212 108.536 108.800 -0.086 0.000 2.848 21 G HA2 0.379 4.339 3.960 0.001 0.000 0.208 21 G HA3 0.379 4.339 3.960 0.001 0.000 0.208 21 G C 1.281 176.166 174.900 -0.026 0.000 1.152 21 G CA 1.020 46.097 45.100 -0.037 0.000 0.789 21 G HN 1.303 nan 8.290 nan 0.000 0.531 22 G N -0.852 107.927 108.800 -0.036 0.000 3.141 22 G HA2 0.406 4.367 3.960 0.001 0.000 0.218 22 G HA3 0.406 4.367 3.960 0.001 0.000 0.218 22 G C 0.281 175.167 174.900 -0.024 0.000 1.170 22 G CA 0.715 45.800 45.100 -0.026 0.000 0.769 22 G HN 0.528 nan 8.290 nan 0.000 0.546 23 S N -2.905 112.780 115.700 -0.025 0.000 2.636 23 S HA 0.532 5.002 4.470 0.001 0.000 0.266 23 S C 0.931 175.521 174.600 -0.017 0.000 1.147 23 S CA 0.687 58.873 58.200 -0.024 0.000 0.815 23 S CB 0.552 63.729 63.200 -0.037 0.000 1.119 23 S HN 1.458 nan 8.310 nan 0.000 0.470 24 G N 1.887 110.676 108.800 -0.018 0.000 2.698 24 G HA2 -0.312 3.648 3.960 0.001 0.000 0.346 24 G HA3 -0.312 3.648 3.960 0.001 0.000 0.346 24 G C 1.049 175.967 174.900 0.029 0.000 1.287 24 G CA 0.997 46.092 45.100 -0.008 0.000 0.990 24 G HN 1.139 nan 8.290 nan 0.000 0.545 25 L N 1.318 122.571 121.223 0.049 0.000 2.083 25 L HA 0.021 4.362 4.340 0.001 0.000 0.209 25 L C 3.318 180.306 176.870 0.197 0.000 1.083 25 L CA 1.720 56.636 54.840 0.126 0.000 0.752 25 L CB -1.145 41.018 42.059 0.173 0.000 0.899 25 L HN 0.671 nan 8.230 nan 0.000 0.433 26 G N -0.029 108.846 108.800 0.125 0.000 2.421 26 G HA2 -0.283 3.677 3.960 0.001 0.000 0.216 26 G HA3 -0.283 3.677 3.960 0.001 0.000 0.216 26 G C 1.780 176.738 174.900 0.096 0.000 1.171 26 G CA 0.729 45.908 45.100 0.133 0.000 0.775 26 G HN 0.268 nan 8.290 nan 0.000 0.543 27 R N 0.502 121.030 120.500 0.046 0.000 2.075 27 R HA 0.069 4.410 4.340 0.001 0.000 0.232 27 R C 2.853 179.167 176.300 0.023 0.000 1.126 27 R CA 1.432 57.547 56.100 0.025 0.000 0.963 27 R CB -0.399 29.909 30.300 0.012 0.000 0.858 27 R HN 0.269 nan 8.270 nan 0.000 0.435 28 A N -0.063 122.776 122.820 0.032 0.000 1.933 28 A HA -0.123 4.197 4.320 0.001 0.000 0.218 28 A C 2.122 179.700 177.584 -0.010 0.000 1.175 28 A CA 1.984 54.031 52.037 0.017 0.000 0.628 28 A CB -0.750 18.268 19.000 0.030 0.000 0.814 28 A HN 0.458 nan 8.150 nan 0.000 0.444 29 T N 0.096 114.648 114.554 -0.003 0.000 2.857 29 T HA 0.068 4.419 4.350 0.001 0.000 0.266 29 T C 2.241 176.881 174.700 -0.100 0.000 1.048 29 T CA 1.296 63.342 62.100 -0.090 0.000 1.139 29 T CB -0.389 68.396 68.868 -0.138 0.000 0.874 29 T HN 0.586 nan 8.240 nan 0.000 0.455 30 A N 1.174 123.972 122.820 -0.036 0.000 1.883 30 A HA -0.079 4.241 4.320 0.001 0.000 0.217 30 A C 2.571 180.116 177.584 -0.065 0.000 1.186 30 A CA 1.503 53.511 52.037 -0.048 0.000 0.624 30 A CB -1.100 17.894 19.000 -0.010 0.000 0.822 30 A HN 0.349 nan 8.150 nan 0.000 0.444 31 V N 0.144 120.032 119.914 -0.043 0.000 2.295 31 V HA -0.257 3.864 4.120 0.001 0.000 0.246 31 V C 2.695 178.755 176.094 -0.057 0.000 1.049 31 V CA 2.440 64.718 62.300 -0.037 0.000 1.024 31 V CB -0.845 30.967 31.823 -0.018 0.000 0.648 31 V HN 0.679 nan 8.190 nan 0.000 0.447 32 R N 0.499 120.954 120.500 -0.076 0.000 2.081 32 R HA -0.093 4.247 4.340 0.001 0.000 0.235 32 R C 2.039 178.251 176.300 -0.147 0.000 1.131 32 R CA 1.787 57.833 56.100 -0.090 0.000 0.960 32 R CB -0.830 29.413 30.300 -0.096 0.000 0.856 32 R HN 0.491 nan 8.270 nan 0.000 0.436 33 L N -0.182 120.896 121.223 -0.243 0.000 2.093 33 L HA -0.036 4.305 4.340 0.001 0.000 0.208 33 L C 2.499 179.243 176.870 -0.209 0.000 1.085 33 L CA 1.287 55.886 54.840 -0.401 0.000 0.755 33 L CB -0.661 41.086 42.059 -0.519 0.000 0.904 33 L HN 0.343 nan 8.230 nan 0.000 0.435 34 A N 0.104 122.849 122.820 -0.125 0.000 1.933 34 A HA -0.130 4.191 4.320 0.001 0.000 0.218 34 A C 2.502 180.071 177.584 -0.026 0.000 1.175 34 A CA 1.551 53.553 52.037 -0.059 0.000 0.628 34 A CB -0.595 18.381 19.000 -0.039 0.000 0.814 34 A HN 0.392 nan 8.150 nan 0.000 0.444 35 A N -0.344 122.459 122.820 -0.029 0.000 2.070 35 A HA -0.108 4.213 4.320 0.001 0.000 0.220 35 A C 1.677 179.274 177.584 0.022 0.000 1.159 35 A CA 1.374 53.410 52.037 -0.003 0.000 0.656 35 A CB -0.328 18.669 19.000 -0.006 0.000 0.800 35 A HN 0.618 nan 8.150 nan 0.000 0.453 36 E N -1.472 118.747 120.200 0.030 0.000 2.444 36 E HA 0.288 4.638 4.350 0.001 0.000 0.191 36 E C 0.922 177.606 176.600 0.139 0.000 1.041 36 E CA 0.230 56.699 56.400 0.114 0.000 0.883 36 E CB -0.017 29.823 29.700 0.233 0.000 1.024 36 E HN 0.708 nan 8.360 nan 0.000 0.470 37 G N 1.314 110.160 108.800 0.075 0.000 2.157 37 G HA2 -0.296 3.665 3.960 0.001 0.000 0.239 37 G HA3 -0.296 3.665 3.960 0.001 0.000 0.239 37 G C 0.409 175.349 174.900 0.067 0.000 0.982 37 G CA 0.036 45.178 45.100 0.069 0.000 0.650 37 G HN 0.450 nan 8.290 nan 0.000 0.527 38 A N -0.208 122.644 122.820 0.052 0.000 2.366 38 A HA 0.679 4.999 4.320 0.001 0.000 0.249 38 A C 0.559 178.105 177.584 -0.063 0.000 1.084 38 A CA 0.315 52.360 52.037 0.013 0.000 0.794 38 A CB 0.464 19.425 19.000 -0.066 0.000 1.034 38 A HN 0.399 nan 8.150 nan 0.000 0.491 39 K N 0.356 120.666 120.400 -0.149 0.000 2.138 39 K HA 0.641 4.962 4.320 0.001 0.000 0.263 39 K C -1.218 175.159 176.600 -0.371 0.000 0.965 39 K CA -0.101 56.012 56.287 -0.290 0.000 0.868 39 K CB 1.374 33.553 32.500 -0.535 0.000 1.083 39 K HN 0.569 nan 8.250 nan 0.000 0.443 40 L N 0.738 121.811 121.223 -0.249 0.000 2.354 40 L HA 0.433 4.773 4.340 0.001 0.000 0.269 40 L C -0.338 176.559 176.870 0.045 0.000 1.005 40 L CA -0.801 53.964 54.840 -0.124 0.000 0.819 40 L CB 2.164 44.201 42.059 -0.038 0.000 1.311 40 L HN 0.504 nan 8.230 nan 0.000 0.423 41 S N 2.853 118.600 115.700 0.077 0.000 2.774 41 S HA 0.615 5.085 4.470 0.001 0.000 0.297 41 S C -0.895 173.755 174.600 0.084 0.000 1.143 41 S CA -0.553 57.757 58.200 0.184 0.000 1.090 41 S CB 0.308 63.657 63.200 0.248 0.000 1.019 41 S HN 0.438 nan 8.310 nan 0.000 0.482 42 L N 4.627 125.884 121.223 0.057 0.000 2.289 42 L HA 0.719 5.059 4.340 0.001 0.000 0.285 42 L C -0.642 176.204 176.870 -0.039 0.000 1.049 42 L CA -0.916 53.927 54.840 0.005 0.000 0.804 42 L CB 1.680 43.744 42.059 0.010 0.000 1.195 42 L HN 0.298 nan 8.230 nan 0.000 0.428 43 V N 1.952 121.798 119.914 -0.113 0.000 2.656 43 V HA 0.613 4.733 4.120 0.001 0.000 0.307 43 V C -0.644 175.360 176.094 -0.150 0.000 1.051 43 V CA -0.516 61.673 62.300 -0.184 0.000 0.893 43 V CB 2.212 33.748 31.823 -0.478 0.000 0.999 43 V HN 0.791 nan 8.190 nan 0.000 0.426 44 D N 1.271 121.612 120.400 -0.099 0.000 2.694 44 D HA 0.209 4.849 4.640 0.001 0.000 0.260 44 D C 0.356 176.633 176.300 -0.039 0.000 1.250 44 D CA -0.199 53.758 54.000 -0.071 0.000 0.763 44 D CB 2.757 43.523 40.800 -0.057 0.000 1.311 44 D HN 0.379 nan 8.370 nan 0.000 0.420 45 V N -0.460 119.436 119.914 -0.030 0.000 3.129 45 V HA 0.164 4.284 4.120 0.001 0.000 0.259 45 V C 0.984 177.070 176.094 -0.013 0.000 1.116 45 V CA 0.692 62.984 62.300 -0.013 0.000 1.127 45 V CB 0.029 31.846 31.823 -0.010 0.000 0.742 45 V HN 0.325 nan 8.190 nan 0.000 0.474 46 S N 0.405 116.093 115.700 -0.019 0.000 2.423 46 S HA 0.370 4.840 4.470 0.001 0.000 0.317 46 S C 1.273 175.865 174.600 -0.014 0.000 1.065 46 S CA 0.269 58.459 58.200 -0.016 0.000 1.111 46 S CB 1.085 64.273 63.200 -0.021 0.000 0.968 46 S HN 0.509 nan 8.310 nan 0.000 0.474 47 S N 3.535 119.230 115.700 -0.009 0.000 2.368 47 S HA -0.154 4.317 4.470 0.001 0.000 0.225 47 S C 1.689 176.285 174.600 -0.006 0.000 1.030 47 S CA 1.861 60.058 58.200 -0.006 0.000 0.999 47 S CB -0.460 62.739 63.200 -0.003 0.000 0.844 47 S HN 0.912 nan 8.310 nan 0.000 0.459 48 E N -0.033 120.162 120.200 -0.007 0.000 2.077 48 E HA -0.085 4.265 4.350 0.001 0.000 0.193 48 E C 2.088 178.684 176.600 -0.008 0.000 0.989 48 E CA 1.261 57.657 56.400 -0.007 0.000 0.800 48 E CB -0.796 28.899 29.700 -0.008 0.000 0.746 48 E HN 0.608 nan 8.360 nan 0.000 0.452 49 G N 1.064 109.857 108.800 -0.012 0.000 2.408 49 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 49 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 49 G C 1.580 176.473 174.900 -0.011 0.000 1.150 49 G CA 0.630 45.722 45.100 -0.014 0.000 0.776 49 G HN 0.213 nan 8.290 nan 0.000 0.542 50 L N 0.416 121.632 121.223 -0.011 0.000 2.046 50 L HA -0.092 4.249 4.340 0.001 0.000 0.208 50 L C 2.901 179.771 176.870 -0.000 0.000 1.077 50 L CA 1.491 56.327 54.840 -0.007 0.000 0.747 50 L CB -0.298 41.757 42.059 -0.007 0.000 0.896 50 L HN 0.290 nan 8.230 nan 0.000 0.432 51 E N 1.044 121.244 120.200 -0.000 0.000 2.051 51 E HA -0.260 4.091 4.350 0.001 0.000 0.192 51 E C 2.087 178.689 176.600 0.003 0.000 0.991 51 E CA 1.696 58.098 56.400 0.003 0.000 0.799 51 E CB 0.027 29.727 29.700 0.001 0.000 0.748 51 E HN 0.422 nan 8.360 nan 0.000 0.449 52 A N 0.656 123.477 122.820 0.000 0.000 1.930 52 A HA -0.093 4.228 4.320 0.001 0.000 0.217 52 A C 2.504 180.089 177.584 0.002 0.000 1.175 52 A CA 1.711 53.749 52.037 0.001 0.000 0.627 52 A CB -0.528 18.472 19.000 -0.001 0.000 0.815 52 A HN 0.327 nan 8.150 nan 0.000 0.443 53 S N -0.594 115.107 115.700 0.002 0.000 2.368 53 S HA -0.137 4.334 4.470 0.001 0.000 0.224 53 S C 2.001 176.605 174.600 0.006 0.000 1.029 53 S CA 1.588 59.790 58.200 0.003 0.000 0.988 53 S CB -0.206 62.995 63.200 0.002 0.000 0.838 53 S HN 0.687 nan 8.310 nan 0.000 0.462 54 K N 1.432 121.838 120.400 0.009 0.000 2.057 54 K HA -0.043 4.278 4.320 0.001 0.000 0.207 54 K C 2.174 178.781 176.600 0.012 0.000 1.049 54 K CA 1.162 57.457 56.287 0.014 0.000 0.931 54 K CB -0.336 32.175 32.500 0.018 0.000 0.714 54 K HN 0.285 nan 8.250 nan 0.000 0.440 55 A N 0.989 123.814 122.820 0.009 0.000 1.902 55 A HA -0.098 4.222 4.320 0.001 0.000 0.217 55 A C 2.329 179.917 177.584 0.008 0.000 1.181 55 A CA 1.830 53.872 52.037 0.009 0.000 0.623 55 A CB -0.840 18.164 19.000 0.007 0.000 0.818 55 A HN 0.482 nan 8.150 nan 0.000 0.443 56 A N -0.572 122.252 122.820 0.006 0.000 1.902 56 A HA -0.010 4.311 4.320 0.001 0.000 0.217 56 A C 2.233 179.819 177.584 0.004 0.000 1.181 56 A CA 1.815 53.855 52.037 0.006 0.000 0.623 56 A CB -0.923 18.080 19.000 0.005 0.000 0.818 56 A HN 0.387 nan 8.150 nan 0.000 0.443 57 V N 0.160 120.076 119.914 0.004 0.000 2.343 57 V HA -0.238 3.882 4.120 0.001 0.000 0.247 57 V C 2.472 178.570 176.094 0.005 0.000 1.051 57 V CA 1.899 64.200 62.300 0.002 0.000 1.036 57 V CB -0.721 31.104 31.823 0.002 0.000 0.654 57 V HN 0.578 nan 8.190 nan 0.000 0.451 58 L N -0.430 120.799 121.223 0.010 0.000 2.362 58 L HA -0.133 4.208 4.340 0.001 0.000 0.219 58 L C 2.432 179.308 176.870 0.010 0.000 1.134 58 L CA 1.186 56.033 54.840 0.012 0.000 0.807 58 L CB -0.525 41.543 42.059 0.014 0.000 0.927 58 L HN 0.432 nan 8.230 nan 0.000 0.447 59 E N -0.584 119.621 120.200 0.008 0.000 2.158 59 E HA -0.113 4.237 4.350 0.001 0.000 0.191 59 E C 1.965 178.569 176.600 0.007 0.000 0.982 59 E CA 1.367 57.772 56.400 0.007 0.000 0.823 59 E CB 0.156 29.860 29.700 0.007 0.000 0.766 59 E HN 0.404 nan 8.360 nan 0.000 0.468 60 T N 0.030 114.587 114.554 0.005 0.000 2.976 60 T HA 0.126 4.476 4.350 0.001 0.000 0.257 60 T C 0.613 175.316 174.700 0.006 0.000 1.051 60 T CA 0.822 62.925 62.100 0.004 0.000 1.141 60 T CB 0.387 69.255 68.868 0.000 0.000 0.881 60 T HN 0.044 nan 8.240 nan 0.000 0.461 61 A N 1.679 124.503 122.820 0.006 0.000 2.763 61 A HA 0.614 4.935 4.320 0.001 0.000 0.325 61 A C -2.123 175.469 177.584 0.013 0.000 1.209 61 A CA -1.318 50.725 52.037 0.009 0.000 0.764 61 A CB 0.915 19.919 19.000 0.006 0.000 1.120 61 A HN 0.036 nan 8.150 nan 0.000 0.463 62 P HA -0.153 nan 4.420 nan 0.000 0.217 62 P C 0.390 177.702 177.300 0.020 0.000 1.148 62 P CA 1.347 64.456 63.100 0.015 0.000 0.828 62 P CB 0.306 32.014 31.700 0.014 0.000 0.783 63 D N -1.390 119.023 120.400 0.021 0.000 2.340 63 D HA 0.166 4.806 4.640 0.001 0.000 0.217 63 D C 0.667 176.988 176.300 0.034 0.000 1.081 63 D CA 0.027 54.043 54.000 0.027 0.000 0.842 63 D CB -0.035 40.780 40.800 0.025 0.000 0.934 63 D HN 0.090 nan 8.370 nan 0.000 0.511 64 A N 1.045 123.884 122.820 0.031 0.000 2.462 64 A HA 0.106 4.427 4.320 0.001 0.000 0.243 64 A C 0.377 177.997 177.584 0.060 0.000 1.076 64 A CA 0.008 52.067 52.037 0.036 0.000 0.773 64 A CB 0.431 19.443 19.000 0.021 0.000 1.010 64 A HN 0.001 nan 8.150 nan 0.000 0.493 65 E N 1.119 121.371 120.200 0.087 0.000 2.081 65 E HA 0.434 4.784 4.350 0.001 0.000 0.281 65 E C -1.248 175.470 176.600 0.198 0.000 0.986 65 E CA -0.325 56.174 56.400 0.164 0.000 0.796 65 E CB 1.371 31.233 29.700 0.270 0.000 1.085 65 E HN 0.350 nan 8.360 nan 0.000 0.398 66 V N 4.881 124.898 119.914 0.173 0.000 2.443 66 V HA 0.250 4.371 4.120 0.001 0.000 0.293 66 V C -0.584 175.606 176.094 0.161 0.000 1.021 66 V CA -0.857 61.538 62.300 0.160 0.000 0.848 66 V CB 1.332 33.203 31.823 0.080 0.000 0.998 66 V HN 0.501 nan 8.190 nan 0.000 0.424 67 L N 5.475 126.833 121.223 0.225 0.000 2.325 67 L HA 0.901 5.242 4.340 0.001 0.000 0.279 67 L C 0.360 177.289 176.870 0.098 0.000 1.054 67 L CA 0.540 55.461 54.840 0.134 0.000 0.804 67 L CB 2.036 44.185 42.059 0.149 0.000 1.200 67 L HN 0.871 nan 8.230 nan 0.000 0.436 68 T N 0.229 114.814 114.554 0.052 0.000 2.876 68 T HA 0.797 5.147 4.350 0.001 0.000 0.289 68 T C -0.484 174.232 174.700 0.026 0.000 1.014 68 T CA -0.621 61.499 62.100 0.034 0.000 0.986 68 T CB 1.546 70.426 68.868 0.021 0.000 1.021 68 T HN 0.624 nan 8.240 nan 0.000 0.458 69 T N 1.957 116.522 114.554 0.019 0.000 2.991 69 T HA 0.459 4.809 4.350 0.001 0.000 0.303 69 T C -0.421 174.287 174.700 0.014 0.000 1.015 69 T CA -0.647 61.470 62.100 0.027 0.000 1.007 69 T CB 1.565 70.471 68.868 0.063 0.000 1.034 69 T HN 0.681 nan 8.240 nan 0.000 0.446 70 V N 2.840 122.766 119.914 0.020 0.000 2.432 70 V HA 0.774 4.894 4.120 0.001 0.000 0.271 70 V C 0.263 176.379 176.094 0.037 0.000 1.046 70 V CA -0.138 62.171 62.300 0.015 0.000 0.945 70 V CB 0.492 32.322 31.823 0.012 0.000 0.992 70 V HN 1.150 nan 8.190 nan 0.000 0.471 71 A N 3.898 126.740 122.820 0.036 0.000 2.577 71 A HA 0.564 4.884 4.320 0.001 0.000 0.297 71 A C -1.292 176.330 177.584 0.063 0.000 1.060 71 A CA -0.647 51.438 52.037 0.080 0.000 0.697 71 A CB 1.595 20.708 19.000 0.188 0.000 1.281 71 A HN 0.648 nan 8.150 nan 0.000 0.402 72 D N 2.235 122.677 120.400 0.070 0.000 2.359 72 D HA 0.307 4.948 4.640 0.001 0.000 0.230 72 D C 1.472 177.826 176.300 0.090 0.000 1.118 72 D CA 0.212 54.245 54.000 0.055 0.000 0.844 72 D CB 1.648 42.472 40.800 0.039 0.000 1.059 72 D HN 0.733 nan 8.370 nan 0.000 0.493 73 V N 2.325 122.295 119.914 0.093 0.000 2.867 73 V HA -0.149 3.971 4.120 0.001 0.000 0.260 73 V C 1.712 177.866 176.094 0.100 0.000 1.099 73 V CA 1.818 64.201 62.300 0.138 0.000 1.122 73 V CB -1.002 30.889 31.823 0.113 0.000 0.708 73 V HN 0.525 nan 8.190 nan 0.000 0.490 74 S N -0.887 114.853 115.700 0.066 0.000 2.562 74 S HA 0.008 4.478 4.470 0.001 0.000 0.221 74 S C 0.781 175.413 174.600 0.053 0.000 0.975 74 S CA 0.461 58.694 58.200 0.055 0.000 0.918 74 S CB -0.428 62.794 63.200 0.036 0.000 0.772 74 S HN 0.690 nan 8.310 nan 0.000 0.531 75 D N 1.732 122.165 120.400 0.055 0.000 2.392 75 D HA 0.206 4.847 4.640 0.001 0.000 0.228 75 D C 0.777 177.098 176.300 0.034 0.000 1.074 75 D CA -0.288 53.737 54.000 0.041 0.000 0.838 75 D CB 1.547 42.369 40.800 0.037 0.000 1.067 75 D HN 0.365 nan 8.370 nan 0.000 0.511 76 E N 3.150 123.366 120.200 0.026 0.000 2.118 76 E HA -0.249 4.101 4.350 0.001 0.000 0.195 76 E C 1.548 178.131 176.600 -0.029 0.000 0.992 76 E CA 1.377 57.778 56.400 0.001 0.000 0.804 76 E CB 0.193 29.902 29.700 0.015 0.000 0.741 76 E HN 0.547 nan 8.360 nan 0.000 0.458 77 A N 0.693 123.505 122.820 -0.014 0.000 1.902 77 A HA -0.235 4.086 4.320 0.001 0.000 0.217 77 A C 2.064 179.630 177.584 -0.030 0.000 1.181 77 A CA 1.653 53.676 52.037 -0.024 0.000 0.623 77 A CB -0.466 18.529 19.000 -0.008 0.000 0.818 77 A HN 0.366 nan 8.150 nan 0.000 0.443 78 Q N -0.616 119.183 119.800 -0.002 0.000 2.230 78 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 78 Q C 2.065 178.073 176.000 0.013 0.000 0.963 78 Q CA 1.225 57.046 55.803 0.030 0.000 0.866 78 Q CB -0.202 28.578 28.738 0.070 0.000 0.931 78 Q HN 0.514 nan 8.270 nan 0.000 0.452 79 V N 1.441 121.311 119.914 -0.074 0.000 2.307 79 V HA -0.236 3.885 4.120 0.001 0.000 0.245 79 V C 1.890 177.615 176.094 -0.616 0.000 1.045 79 V CA 1.838 63.912 62.300 -0.376 0.000 1.024 79 V CB -0.435 31.252 31.823 -0.227 0.000 0.651 79 V HN 0.353 nan 8.190 nan 0.000 0.449 80 E N 0.472 120.484 120.200 -0.314 0.000 2.153 80 E HA -0.195 4.155 4.350 0.001 0.000 0.194 80 E C 2.300 178.770 176.600 -0.217 0.000 0.988 80 E CA 1.255 57.497 56.400 -0.264 0.000 0.811 80 E CB -0.310 29.300 29.700 -0.151 0.000 0.746 80 E HN 0.611 nan 8.360 nan 0.000 0.466 81 A N 1.520 124.254 122.820 -0.143 0.000 1.902 81 A HA -0.204 4.117 4.320 0.001 0.000 0.217 81 A C 2.141 179.724 177.584 -0.002 0.000 1.181 81 A CA 1.609 53.614 52.037 -0.053 0.000 0.623 81 A CB -0.815 18.184 19.000 -0.001 0.000 0.818 81 A HN 0.507 nan 8.150 nan 0.000 0.443 82 Y N -0.782 119.506 120.300 -0.020 0.000 2.373 82 Y HA 0.059 4.610 4.550 0.001 0.000 0.293 82 Y C 1.825 177.708 175.900 -0.028 0.000 1.129 82 Y CA 0.861 58.954 58.100 -0.013 0.000 1.226 82 Y CB -1.069 37.392 38.460 0.003 0.000 1.000 82 Y HN -0.015 nan 8.280 nan 0.000 0.549 83 V N 0.482 120.271 119.914 -0.209 0.000 2.379 83 V HA -0.238 3.882 4.120 0.001 0.000 0.245 83 V C 2.326 178.380 176.094 -0.066 0.000 1.044 83 V CA 2.378 64.587 62.300 -0.153 0.000 1.036 83 V CB -1.086 30.529 31.823 -0.347 0.000 0.664 83 V HN 0.520 nan 8.190 nan 0.000 0.453 84 T N 0.531 115.035 114.554 -0.082 0.000 2.746 84 T HA -0.141 4.209 4.350 0.001 0.000 0.267 84 T C 2.080 176.770 174.700 -0.017 0.000 1.039 84 T CA 1.598 63.668 62.100 -0.051 0.000 1.142 84 T CB -0.410 68.424 68.868 -0.056 0.000 0.866 84 T HN 0.554 nan 8.240 nan 0.000 0.444 85 A N 1.232 124.057 122.820 0.008 0.000 1.940 85 A HA -0.138 4.182 4.320 0.001 0.000 0.219 85 A C 2.534 180.129 177.584 0.018 0.000 1.176 85 A CA 2.102 54.147 52.037 0.013 0.000 0.631 85 A CB -1.176 17.850 19.000 0.044 0.000 0.814 85 A HN 0.483 nan 8.150 nan 0.000 0.446 86 T N 0.076 114.676 114.554 0.076 0.000 2.737 86 T HA -0.130 4.221 4.350 0.001 0.000 0.265 86 T C 2.192 176.966 174.700 0.123 0.000 1.038 86 T CA 2.146 64.333 62.100 0.146 0.000 1.144 86 T CB -0.675 68.302 68.868 0.183 0.000 0.866 86 T HN 0.818 nan 8.240 nan 0.000 0.434 87 T N 0.938 115.526 114.554 0.056 0.000 2.904 87 T HA 0.015 4.365 4.350 0.001 0.000 0.267 87 T C 1.731 176.435 174.700 0.006 0.000 1.059 87 T CA 0.860 62.984 62.100 0.040 0.000 1.137 87 T CB -0.297 68.572 68.868 0.001 0.000 0.879 87 T HN 0.441 nan 8.240 nan 0.000 0.467 88 E N 0.765 120.949 120.200 -0.026 0.000 2.150 88 E HA -0.064 4.287 4.350 0.001 0.000 0.193 88 E C 2.395 178.936 176.600 -0.100 0.000 0.985 88 E CA 0.784 57.153 56.400 -0.051 0.000 0.814 88 E CB -0.067 29.602 29.700 -0.051 0.000 0.752 88 E HN 0.376 nan 8.360 nan 0.000 0.466 89 R N 0.207 120.603 120.500 -0.173 0.000 2.066 89 R HA -0.030 4.310 4.340 0.001 0.000 0.224 89 R C 1.322 177.334 176.300 -0.480 0.000 1.122 89 R CA 1.351 57.209 56.100 -0.402 0.000 0.974 89 R CB -0.126 29.787 30.300 -0.645 0.000 0.871 89 R HN 0.060 nan 8.270 nan 0.000 0.435 90 F N -1.160 118.793 119.950 0.006 0.000 2.720 90 F HA 0.415 4.942 4.527 0.000 0.000 0.301 90 F C 1.575 177.377 175.800 0.003 0.000 1.103 90 F CA 0.355 58.360 58.000 0.008 0.000 1.291 90 F CB 0.646 39.655 39.000 0.015 0.000 1.086 90 F HN 0.304 nan 8.300 nan 0.000 0.592 91 G N 1.352 110.236 108.800 0.139 0.000 2.184 91 G HA2 -0.310 3.651 3.960 0.001 0.000 0.264 91 G HA3 -0.310 3.651 3.960 0.001 0.000 0.264 91 G C 0.416 175.359 174.900 0.071 0.000 0.975 91 G CA 0.480 45.627 45.100 0.080 0.000 0.642 91 G HN 0.586 nan 8.290 nan 0.000 0.536 92 R N -1.579 118.981 120.500 0.099 0.000 2.741 92 R HA 0.715 5.055 4.340 0.001 0.000 0.276 92 R C -1.684 174.647 176.300 0.051 0.000 1.028 92 R CA -1.176 54.956 56.100 0.053 0.000 0.865 92 R CB 0.645 30.968 30.300 0.039 0.000 1.268 92 R HN 0.381 nan 8.270 nan 0.000 0.475 93 I N 1.508 122.086 120.570 0.014 0.000 2.503 93 I HA 0.231 4.402 4.170 0.001 0.000 0.282 93 I C -0.404 175.721 176.117 0.012 0.000 1.059 93 I CA -0.687 60.615 61.300 0.004 0.000 1.081 93 I CB 2.101 40.079 38.000 -0.037 0.000 1.210 93 I HN 0.677 nan 8.210 nan 0.000 0.450 94 D N 4.162 124.577 120.400 0.025 0.000 2.277 94 D HA 0.124 4.764 4.640 0.001 0.000 0.209 94 D C 0.901 177.250 176.300 0.082 0.000 0.970 94 D CA 0.675 54.700 54.000 0.042 0.000 0.874 94 D CB 0.981 41.803 40.800 0.036 0.000 0.982 94 D HN 0.626 nan 8.370 nan 0.000 0.504 95 G N -0.017 108.852 108.800 0.115 0.000 2.620 95 G HA2 0.466 4.426 3.960 0.001 0.000 0.301 95 G HA3 0.466 4.426 3.960 0.001 0.000 0.301 95 G C -1.937 173.114 174.900 0.252 0.000 1.347 95 G CA -0.441 44.760 45.100 0.169 0.000 0.971 95 G HN -0.045 nan 8.290 nan 0.000 0.488 96 F N 2.262 122.252 119.950 0.066 0.000 2.617 96 F HA 0.638 5.165 4.527 0.000 0.000 0.325 96 F C -2.058 173.839 175.800 0.162 0.000 1.179 96 F CA -2.597 55.455 58.000 0.086 0.000 0.965 96 F CB 1.847 40.879 39.000 0.053 0.000 1.232 96 F HN 0.310 nan 8.300 nan 0.000 0.461 97 F N 7.150 127.002 119.950 -0.164 0.000 2.293 97 F HA 0.404 4.931 4.527 0.000 0.000 0.370 97 F C -0.067 175.407 175.800 -0.543 0.000 1.090 97 F CA -1.117 56.701 58.000 -0.303 0.000 1.133 97 F CB 0.074 38.989 39.000 -0.143 0.000 1.360 97 F HN 0.431 nan 8.300 nan 0.000 0.489 98 N N 4.289 122.473 118.700 -0.861 0.000 2.739 98 N HA 0.002 4.742 4.740 0.001 0.000 0.266 98 N C 0.501 175.630 175.510 -0.634 0.000 1.168 98 N CA 0.285 52.800 53.050 -0.892 0.000 1.055 98 N CB -0.219 37.762 38.487 -0.843 0.000 1.393 98 N HN 0.748 nan 8.380 nan 0.000 0.514 99 N N 1.098 119.357 118.700 -0.736 0.000 2.273 99 N HA 0.173 4.914 4.740 0.001 0.000 0.192 99 N C -0.044 175.216 175.510 -0.416 0.000 1.132 99 N CA -0.248 52.334 53.050 -0.780 0.000 0.887 99 N CB 0.330 37.889 38.487 -1.547 0.000 1.048 99 N HN 0.317 nan 8.380 nan 0.000 0.490 100 A N -0.100 122.541 122.820 -0.298 0.000 2.561 100 A HA 0.523 4.844 4.320 0.001 0.000 0.234 100 A C 0.669 178.180 177.584 -0.122 0.000 1.055 100 A CA 0.783 52.714 52.037 -0.176 0.000 0.756 100 A CB -0.424 18.500 19.000 -0.126 0.000 0.986 100 A HN 0.436 nan 8.150 nan 0.000 0.505 101 G N 0.114 108.868 108.800 -0.076 0.000 2.489 101 G HA2 0.561 4.521 3.960 0.001 0.000 0.291 101 G HA3 0.561 4.521 3.960 0.001 0.000 0.291 101 G C -0.892 174.016 174.900 0.014 0.000 1.487 101 G CA -0.138 44.947 45.100 -0.025 0.000 0.795 101 G HN 1.620 nan 8.290 nan 0.000 0.513 102 I N -2.456 118.152 120.570 0.063 0.000 3.042 102 I HA 0.729 4.899 4.170 0.001 0.000 0.310 102 I C 0.723 176.930 176.117 0.150 0.000 1.117 102 I CA -0.997 60.340 61.300 0.061 0.000 1.003 102 I CB 2.719 40.737 38.000 0.031 0.000 1.228 102 I HN 0.714 nan 8.210 nan 0.000 0.443 103 E N 2.562 122.782 120.200 0.034 0.000 2.075 103 E HA 0.340 4.691 4.350 0.001 0.000 0.190 103 E C 0.774 177.408 176.600 0.057 0.000 0.969 103 E CA 0.861 57.213 56.400 -0.081 0.000 0.815 103 E CB 0.142 29.695 29.700 -0.245 0.000 0.776 103 E HN 1.140 nan 8.360 nan 0.000 0.457 104 G N 1.325 110.150 108.800 0.042 0.000 2.675 104 G HA2 -0.219 3.741 3.960 0.001 0.000 0.686 104 G HA3 -0.219 3.741 3.960 0.001 0.000 0.686 104 G C -0.951 173.948 174.900 -0.003 0.000 1.215 104 G CA -0.166 44.980 45.100 0.077 0.000 0.777 104 G HN 0.266 nan 8.290 nan 0.000 0.638 105 K N 1.113 121.447 120.400 -0.110 0.000 2.379 105 K HA 0.243 4.564 4.320 0.001 0.000 0.284 105 K C 0.914 177.418 176.600 -0.161 0.000 1.044 105 K CA -0.062 56.131 56.287 -0.156 0.000 0.974 105 K CB 0.222 32.598 32.500 -0.207 0.000 0.962 105 K HN 0.571 nan 8.250 nan 0.000 0.474 106 Q N 2.783 122.554 119.800 -0.048 0.000 2.337 106 Q HA 0.091 4.432 4.340 0.001 0.000 0.270 106 Q C -0.615 175.399 176.000 0.025 0.000 1.002 106 Q CA 0.312 56.142 55.803 0.044 0.000 0.888 106 Q CB 0.670 29.423 28.738 0.025 0.000 1.222 106 Q HN 0.531 nan 8.270 nan 0.000 0.400 107 N N 1.650 120.440 118.700 0.150 0.000 3.340 107 N HA 0.240 4.980 4.740 0.001 0.000 0.234 107 N C -2.896 172.758 175.510 0.241 0.000 1.196 107 N CA -1.152 51.978 53.050 0.133 0.000 0.958 107 N CB 1.708 40.213 38.487 0.029 0.000 1.608 107 N HN 0.182 nan 8.380 nan 0.000 0.515 108 P HA 0.185 nan 4.420 nan 0.000 0.272 108 P C 0.701 178.098 177.300 0.161 0.000 1.240 108 P CA 0.005 63.182 63.100 0.128 0.000 0.791 108 P CB 0.512 32.259 31.700 0.077 0.000 0.978 109 T N 0.260 114.874 114.554 0.102 0.000 2.665 109 T HA -0.238 4.112 4.350 0.001 0.000 0.268 109 T C 1.430 176.182 174.700 0.086 0.000 1.035 109 T CA 2.010 64.154 62.100 0.074 0.000 1.151 109 T CB -0.723 68.145 68.868 -0.000 0.000 0.862 109 T HN 0.668 nan 8.240 nan 0.000 0.438 110 E N 1.622 121.858 120.200 0.059 0.000 2.338 110 E HA -0.079 4.272 4.350 0.001 0.000 0.197 110 E C 1.564 178.200 176.600 0.060 0.000 1.007 110 E CA 1.309 57.735 56.400 0.044 0.000 0.849 110 E CB -0.173 29.543 29.700 0.027 0.000 0.774 110 E HN 0.607 nan 8.360 nan 0.000 0.506 111 S N -1.143 114.611 115.700 0.090 0.000 2.730 111 S HA 0.149 4.619 4.470 0.001 0.000 0.244 111 S C 0.914 175.568 174.600 0.090 0.000 1.022 111 S CA -0.747 57.495 58.200 0.070 0.000 1.014 111 S CB -0.426 62.798 63.200 0.040 0.000 0.963 111 S HN 0.265 nan 8.310 nan 0.000 0.540 112 F N 4.424 124.388 119.950 0.024 0.000 2.234 112 F HA 0.081 4.609 4.527 0.001 0.000 0.299 112 F C 1.067 176.903 175.800 0.059 0.000 1.087 112 F CA 1.877 59.907 58.000 0.050 0.000 1.340 112 F CB -0.340 38.706 39.000 0.075 0.000 1.031 112 F HN 0.524 nan 8.300 nan 0.000 0.500 113 T N -3.149 111.512 114.554 0.179 0.000 0.541 113 T HA -0.162 4.188 4.350 0.001 0.000 0.774 113 T C 0.447 175.277 174.700 0.216 0.000 0.992 113 T CA -0.186 61.983 62.100 0.115 0.000 4.077 113 T CB -1.330 67.545 68.868 0.012 0.000 2.303 113 T HN 0.733 nan 8.240 nan 0.000 0.398 114 A N 3.385 126.292 122.820 0.145 0.000 1.933 114 A HA 0.374 4.694 4.320 0.001 0.000 0.218 114 A C 2.793 180.503 177.584 0.210 0.000 1.175 114 A CA 2.365 54.507 52.037 0.173 0.000 0.628 114 A CB -1.334 17.721 19.000 0.091 0.000 0.814 114 A HN 2.240 nan 8.150 nan 0.000 0.444 115 A N -0.271 122.626 122.820 0.128 0.000 1.883 115 A HA -0.192 4.128 4.320 0.001 0.000 0.217 115 A C 2.000 179.652 177.584 0.114 0.000 1.186 115 A CA 2.203 54.297 52.037 0.096 0.000 0.624 115 A CB -0.492 18.534 19.000 0.043 0.000 0.822 115 A HN 0.516 nan 8.150 nan 0.000 0.444 116 E N -1.161 119.100 120.200 0.103 0.000 2.107 116 E HA -0.100 4.251 4.350 0.001 0.000 0.191 116 E C 1.594 178.398 176.600 0.341 0.000 0.982 116 E CA 0.989 57.438 56.400 0.082 0.000 0.809 116 E CB -0.407 29.151 29.700 -0.237 0.000 0.756 116 E HN 0.549 nan 8.360 nan 0.000 0.459 117 F N 1.281 121.454 119.950 0.373 0.000 2.102 117 F HA -0.183 4.344 4.527 0.000 0.000 0.298 117 F C 1.642 177.541 175.800 0.164 0.000 1.105 117 F CA 1.975 60.177 58.000 0.337 0.000 1.239 117 F CB -0.212 38.916 39.000 0.213 0.000 0.991 117 F HN 0.020 nan 8.300 nan 0.000 0.474 118 D N 0.287 120.833 120.400 0.243 0.000 2.144 118 D HA -0.200 4.440 4.640 0.001 0.000 0.199 118 D C 2.181 178.490 176.300 0.015 0.000 0.984 118 D CA 1.244 55.303 54.000 0.099 0.000 0.834 118 D CB -0.432 40.450 40.800 0.135 0.000 0.955 118 D HN 0.349 nan 8.370 nan 0.000 0.465 119 K N 0.808 121.235 120.400 0.045 0.000 2.002 119 K HA -0.109 4.211 4.320 0.001 0.000 0.209 119 K C 2.013 178.612 176.600 -0.001 0.000 1.048 119 K CA 0.947 57.249 56.287 0.024 0.000 0.930 119 K CB -0.043 32.478 32.500 0.035 0.000 0.714 119 K HN -0.082 nan 8.250 nan 0.000 0.438 120 V N 0.941 120.857 119.914 0.003 0.000 2.343 120 V HA -0.216 3.904 4.120 0.001 0.000 0.247 120 V C 2.348 178.376 176.094 -0.109 0.000 1.051 120 V CA 1.479 63.771 62.300 -0.013 0.000 1.036 120 V CB -0.151 31.708 31.823 0.059 0.000 0.654 120 V HN 0.182 nan 8.190 nan 0.000 0.451 121 V N 0.984 120.762 119.914 -0.227 0.000 2.427 121 V HA -0.217 3.904 4.120 0.001 0.000 0.248 121 V C 2.729 178.757 176.094 -0.111 0.000 1.051 121 V CA 2.167 64.320 62.300 -0.245 0.000 1.048 121 V CB -0.702 30.889 31.823 -0.387 0.000 0.666 121 V HN 0.783 nan 8.190 nan 0.000 0.456 122 S N 0.002 115.662 115.700 -0.066 0.000 2.382 122 S HA -0.138 4.332 4.470 0.001 0.000 0.228 122 S C 1.881 176.480 174.600 -0.002 0.000 1.027 122 S CA 1.781 59.971 58.200 -0.017 0.000 0.991 122 S CB -0.481 62.720 63.200 0.002 0.000 0.823 122 S HN 0.561 nan 8.310 nan 0.000 0.469 123 I N 1.652 122.215 120.570 -0.013 0.000 2.385 123 I HA 0.015 4.185 4.170 0.001 0.000 0.244 123 I C 2.132 178.238 176.117 -0.019 0.000 1.089 123 I CA 0.775 62.073 61.300 -0.004 0.000 1.410 123 I CB -0.398 37.600 38.000 -0.003 0.000 1.117 123 I HN 0.214 nan 8.210 nan 0.000 0.429 124 N N 0.612 119.286 118.700 -0.044 0.000 2.270 124 N HA -0.100 4.641 4.740 0.001 0.000 0.181 124 N C 1.491 176.956 175.510 -0.077 0.000 1.016 124 N CA 1.088 54.091 53.050 -0.077 0.000 0.870 124 N CB 0.016 38.430 38.487 -0.121 0.000 0.979 124 N HN 0.191 nan 8.380 nan 0.000 0.431 125 L N -0.049 121.138 121.223 -0.061 0.000 2.435 125 L HA 0.294 4.634 4.340 0.001 0.000 0.195 125 L C 2.060 178.955 176.870 0.042 0.000 1.072 125 L CA 0.935 55.756 54.840 -0.031 0.000 0.833 125 L CB -0.507 41.512 42.059 -0.067 0.000 1.081 125 L HN -0.133 nan 8.230 nan 0.000 0.485 126 R N -0.435 120.088 120.500 0.039 0.000 2.096 126 R HA -0.105 4.235 4.340 0.001 0.000 0.235 126 R C 2.023 178.417 176.300 0.157 0.000 1.127 126 R CA 1.467 57.635 56.100 0.113 0.000 0.968 126 R CB -0.660 29.681 30.300 0.069 0.000 0.861 126 R HN 0.535 nan 8.270 nan 0.000 0.440 127 G N -0.096 108.759 108.800 0.091 0.000 2.440 127 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 127 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 127 G C 1.367 176.331 174.900 0.107 0.000 1.154 127 G CA 0.887 46.044 45.100 0.094 0.000 0.767 127 G HN 0.232 nan 8.290 nan 0.000 0.552 128 V N 0.335 120.296 119.914 0.078 0.000 2.358 128 V HA -0.083 4.037 4.120 0.001 0.000 0.246 128 V C 2.288 178.451 176.094 0.113 0.000 1.047 128 V CA 1.682 64.019 62.300 0.061 0.000 1.035 128 V CB -0.574 31.254 31.823 0.008 0.000 0.658 128 V HN 0.401 nan 8.190 nan 0.000 0.452 129 F N 0.733 120.700 119.950 0.029 0.000 2.075 129 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 129 F C 2.041 177.870 175.800 0.048 0.000 1.113 129 F CA 1.743 59.764 58.000 0.035 0.000 1.218 129 F CB -0.415 38.597 39.000 0.020 0.000 0.984 129 F HN 0.031 nan 8.300 nan 0.000 0.472 130 L N 0.167 121.318 121.223 -0.120 0.000 2.042 130 L HA -0.168 4.172 4.340 0.001 0.000 0.210 130 L C 2.829 179.587 176.870 -0.188 0.000 1.076 130 L CA 1.384 56.093 54.840 -0.217 0.000 0.749 130 L CB -1.707 40.354 42.059 0.003 0.000 0.893 130 L HN 0.391 nan 8.230 nan 0.000 0.432 131 G N 0.236 109.046 108.800 0.018 0.000 2.446 131 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 131 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 131 G C 1.623 176.570 174.900 0.078 0.000 1.168 131 G CA 0.650 45.866 45.100 0.192 0.000 0.771 131 G HN 0.230 nan 8.290 nan 0.000 0.551 132 L N 0.098 121.352 121.223 0.051 0.000 2.046 132 L HA -0.061 4.279 4.340 0.001 0.000 0.208 132 L C 2.760 179.482 176.870 -0.247 0.000 1.077 132 L CA 1.551 56.364 54.840 -0.047 0.000 0.747 132 L CB -0.455 41.569 42.059 -0.060 0.000 0.896 132 L HN 0.358 nan 8.230 nan 0.000 0.432 133 E N 0.299 120.241 120.200 -0.431 0.000 2.085 133 E HA -0.240 4.111 4.350 0.001 0.000 0.194 133 E C 2.052 178.490 176.600 -0.269 0.000 0.994 133 E CA 1.261 57.411 56.400 -0.417 0.000 0.801 133 E CB 0.262 29.585 29.700 -0.627 0.000 0.743 133 E HN 0.303 nan 8.360 nan 0.000 0.453 134 K N -0.066 120.170 120.400 -0.273 0.000 2.098 134 K HA -0.011 4.310 4.320 0.001 0.000 0.203 134 K C 2.231 178.676 176.600 -0.258 0.000 1.051 134 K CA 0.734 56.872 56.287 -0.249 0.000 0.957 134 K CB -0.435 31.890 32.500 -0.292 0.000 0.738 134 K HN 0.111 nan 8.250 nan 0.000 0.447 135 V N 2.169 121.891 119.914 -0.320 0.000 2.453 135 V HA -0.130 3.991 4.120 0.001 0.000 0.247 135 V C 2.417 178.359 176.094 -0.253 0.000 1.048 135 V CA 1.168 63.258 62.300 -0.350 0.000 1.049 135 V CB -0.518 30.925 31.823 -0.633 0.000 0.672 135 V HN 0.141 nan 8.190 nan 0.000 0.457 136 L N 0.081 121.141 121.223 -0.272 0.000 2.191 136 L HA -0.196 4.144 4.340 0.001 0.000 0.212 136 L C 2.546 179.275 176.870 -0.235 0.000 1.103 136 L CA 1.651 56.267 54.840 -0.373 0.000 0.769 136 L CB -0.572 41.045 42.059 -0.737 0.000 0.908 136 L HN 0.353 nan 8.230 nan 0.000 0.438 137 K N 1.090 121.399 120.400 -0.153 0.000 2.025 137 K HA -0.165 4.155 4.320 0.001 0.000 0.207 137 K C 2.090 178.637 176.600 -0.088 0.000 1.049 137 K CA 1.351 57.594 56.287 -0.073 0.000 0.933 137 K CB -0.053 32.404 32.500 -0.073 0.000 0.714 137 K HN 0.208 nan 8.250 nan 0.000 0.438 138 I N 0.865 121.369 120.570 -0.111 0.000 2.226 138 I HA -0.294 3.877 4.170 0.001 0.000 0.245 138 I C 2.467 178.536 176.117 -0.080 0.000 1.100 138 I CA 1.282 62.526 61.300 -0.093 0.000 1.374 138 I CB -0.160 37.777 38.000 -0.105 0.000 1.057 138 I HN 0.262 nan 8.210 nan 0.000 0.413 139 M N -0.298 119.249 119.600 -0.089 0.000 2.175 139 M HA -0.173 4.307 4.480 0.001 0.000 0.264 139 M C 2.498 178.766 176.300 -0.053 0.000 1.063 139 M CA 1.467 56.734 55.300 -0.055 0.000 1.119 139 M CB -0.426 32.145 32.600 -0.048 0.000 1.377 139 M HN 0.144 nan 8.290 nan 0.000 0.415 140 R N 1.028 121.475 120.500 -0.087 0.000 2.081 140 R HA -0.159 4.181 4.340 0.001 0.000 0.235 140 R C 1.708 177.882 176.300 -0.210 0.000 1.131 140 R CA 1.713 57.675 56.100 -0.231 0.000 0.960 140 R CB -0.091 30.030 30.300 -0.298 0.000 0.856 140 R HN 0.436 nan 8.270 nan 0.000 0.436 141 E N 0.071 120.194 120.200 -0.128 0.000 2.153 141 E HA -0.215 4.135 4.350 0.001 0.000 0.194 141 E C 2.098 178.665 176.600 -0.055 0.000 0.988 141 E CA 1.181 57.529 56.400 -0.088 0.000 0.811 141 E CB 0.025 29.686 29.700 -0.065 0.000 0.746 141 E HN 0.535 nan 8.360 nan 0.000 0.466 142 Q N -0.621 119.153 119.800 -0.044 0.000 2.245 142 Q HA 0.002 4.342 4.340 0.001 0.000 0.201 142 Q C 1.249 177.247 176.000 -0.003 0.000 0.955 142 Q CA 0.707 56.499 55.803 -0.018 0.000 0.870 142 Q CB 0.410 29.141 28.738 -0.012 0.000 0.945 142 Q HN 0.418 nan 8.270 nan 0.000 0.461 143 G N 1.297 110.095 108.800 -0.003 0.000 2.136 143 G HA2 -0.263 3.697 3.960 0.001 0.000 0.242 143 G HA3 -0.263 3.697 3.960 0.001 0.000 0.242 143 G C -0.005 174.935 174.900 0.066 0.000 0.989 143 G CA 0.317 45.443 45.100 0.044 0.000 0.682 143 G HN 0.503 nan 8.290 nan 0.000 0.522 144 S N -1.954 113.775 115.700 0.049 0.000 2.578 144 S HA 0.963 5.433 4.470 0.001 0.000 0.272 144 S C -0.336 174.289 174.600 0.040 0.000 1.145 144 S CA 0.256 58.486 58.200 0.050 0.000 0.835 144 S CB 1.976 65.194 63.200 0.030 0.000 1.104 144 S HN 2.399 nan 8.310 nan 0.000 0.458 145 G N 1.100 109.927 108.800 0.044 0.000 2.368 145 G HA2 0.448 4.409 3.960 0.001 0.000 0.301 145 G HA3 0.448 4.409 3.960 0.001 0.000 0.301 145 G C -1.824 173.106 174.900 0.051 0.000 1.640 145 G CA -0.928 44.198 45.100 0.043 0.000 0.941 145 G HN 0.690 nan 8.290 nan 0.000 0.695 146 M N 1.134 120.771 119.600 0.061 0.000 2.326 146 M HA 0.658 5.138 4.480 0.001 0.000 0.306 146 M C -0.527 175.829 176.300 0.094 0.000 1.054 146 M CA -1.046 54.286 55.300 0.054 0.000 0.922 146 M CB 1.568 34.186 32.600 0.030 0.000 1.632 146 M HN 0.395 nan 8.290 nan 0.000 0.436 147 V N 3.134 123.092 119.914 0.075 0.000 2.656 147 V HA 0.708 4.828 4.120 0.001 0.000 0.307 147 V C -0.647 175.466 176.094 0.032 0.000 1.051 147 V CA -0.784 61.572 62.300 0.093 0.000 0.893 147 V CB 2.689 34.580 31.823 0.114 0.000 0.999 147 V HN 0.649 nan 8.190 nan 0.000 0.426 148 V N 4.194 124.124 119.914 0.026 0.000 2.443 148 V HA 0.497 4.617 4.120 0.001 0.000 0.293 148 V C -0.534 175.595 176.094 0.057 0.000 1.021 148 V CA -0.776 61.559 62.300 0.058 0.000 0.848 148 V CB 1.958 33.826 31.823 0.074 0.000 0.998 148 V HN 0.864 nan 8.190 nan 0.000 0.424 149 N N 2.251 120.951 118.700 0.000 0.000 2.456 149 N HA 0.395 5.136 4.740 0.001 0.000 0.288 149 N C -0.153 175.345 175.510 -0.019 0.000 1.059 149 N CA -0.342 52.663 53.050 -0.073 0.000 0.946 149 N CB 1.932 40.377 38.487 -0.070 0.000 1.150 149 N HN 0.554 nan 8.380 nan 0.000 0.479 150 T N 1.400 115.896 114.554 -0.095 0.000 2.723 150 T HA 0.442 4.792 4.350 0.001 0.000 0.297 150 T C 0.787 175.444 174.700 -0.072 0.000 0.925 150 T CA -0.469 61.602 62.100 -0.049 0.000 1.030 150 T CB 0.824 69.603 68.868 -0.149 0.000 0.905 150 T HN 0.557 nan 8.240 nan 0.000 0.502 151 A N 3.380 126.176 122.820 -0.040 0.000 3.748 151 A HA 0.929 5.249 4.320 0.001 0.000 0.180 151 A C 0.647 178.200 177.584 -0.051 0.000 1.758 151 A CA -0.291 51.699 52.037 -0.079 0.000 1.736 151 A CB 0.230 19.186 19.000 -0.073 0.000 1.559 151 A HN 0.832 nan 8.150 nan 0.000 0.575 152 S N -3.707 111.976 115.700 -0.028 0.000 2.688 152 S HA 0.244 4.714 4.470 0.001 0.000 0.269 152 S C 0.397 175.024 174.600 0.045 0.000 1.060 152 S CA 0.159 58.393 58.200 0.057 0.000 0.844 152 S CB 0.354 63.641 63.200 0.145 0.000 1.095 152 S HN 1.798 nan 8.310 nan 0.000 0.466 153 V N 1.122 121.092 119.914 0.094 0.000 2.913 153 V HA 0.257 4.378 4.120 0.001 0.000 0.260 153 V C 2.055 178.201 176.094 0.087 0.000 1.098 153 V CA 2.121 64.465 62.300 0.073 0.000 1.121 153 V CB -1.378 30.503 31.823 0.097 0.000 0.714 153 V HN 1.104 nan 8.190 nan 0.000 0.487 154 G N 0.317 109.210 108.800 0.156 0.000 2.848 154 G HA2 0.185 4.145 3.960 0.001 0.000 0.208 154 G HA3 0.185 4.145 3.960 0.001 0.000 0.208 154 G C 1.232 176.214 174.900 0.137 0.000 1.152 154 G CA 0.492 45.722 45.100 0.217 0.000 0.789 154 G HN 0.719 nan 8.290 nan 0.000 0.531 155 G N 0.511 109.261 108.800 -0.083 0.000 3.088 155 G HA2 0.257 4.218 3.960 0.001 0.000 0.217 155 G HA3 0.257 4.218 3.960 0.001 0.000 0.217 155 G C 1.250 175.592 174.900 -0.929 0.000 1.159 155 G CA 0.633 45.493 45.100 -0.399 0.000 0.760 155 G HN 0.627 nan 8.290 nan 0.000 0.550 156 I N -4.640 115.652 120.570 -0.464 0.000 4.557 156 I HA 0.561 4.731 4.170 0.001 0.000 0.333 156 I C 0.021 176.130 176.117 -0.012 0.000 1.332 156 I CA -0.459 60.666 61.300 -0.291 0.000 1.240 156 I CB 0.739 38.664 38.000 -0.126 0.000 1.312 156 I HN -0.260 nan 8.210 nan 0.000 0.457 157 R N 1.552 122.109 120.500 0.094 0.000 2.817 157 R HA 0.617 4.958 4.340 0.001 0.000 0.268 157 R C -0.664 175.759 176.300 0.205 0.000 1.027 157 R CA -0.446 55.743 56.100 0.148 0.000 0.928 157 R CB 1.656 32.007 30.300 0.085 0.000 1.228 157 R HN 0.103 nan 8.270 nan 0.000 0.469 158 G N 0.573 109.453 108.800 0.133 0.000 2.347 158 G HA2 0.457 4.417 3.960 0.001 0.000 0.314 158 G HA3 0.457 4.417 3.960 0.001 0.000 0.314 158 G C 0.653 175.611 174.900 0.097 0.000 1.126 158 G CA -0.403 44.761 45.100 0.107 0.000 0.929 158 G HN 0.454 nan 8.290 nan 0.000 0.441 159 I N 1.713 122.357 120.570 0.124 0.000 2.731 159 I HA 0.256 4.427 4.170 0.001 0.000 0.260 159 I C 1.450 177.635 176.117 0.112 0.000 1.138 159 I CA 0.991 62.371 61.300 0.134 0.000 1.461 159 I CB -0.054 38.052 38.000 0.177 0.000 1.128 159 I HN 0.724 nan 8.210 nan 0.000 0.438 160 G N 1.276 110.133 108.800 0.095 0.000 2.788 160 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 160 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 160 G C 0.068 175.026 174.900 0.096 0.000 1.147 160 G CA -0.159 44.989 45.100 0.080 0.000 0.755 160 G HN 0.470 nan 8.290 nan 0.000 0.634 161 N N -0.977 117.782 118.700 0.099 0.000 2.782 161 N HA -0.248 4.492 4.740 0.001 0.000 0.251 161 N C 0.716 176.352 175.510 0.210 0.000 1.101 161 N CA 1.547 54.684 53.050 0.144 0.000 0.764 161 N CB -0.595 37.962 38.487 0.116 0.000 1.122 161 N HN 1.206 nan 8.380 nan 0.000 0.561 162 Q N -2.088 117.799 119.800 0.144 0.000 2.632 162 Q HA 0.453 4.794 4.340 0.001 0.000 0.352 162 Q C 0.122 176.062 176.000 -0.101 0.000 0.821 162 Q CA -0.508 55.389 55.803 0.156 0.000 1.060 162 Q CB 0.884 29.724 28.738 0.170 0.000 1.429 162 Q HN 0.017 nan 8.270 nan 0.000 0.391 163 S N 0.881 116.303 115.700 -0.463 0.000 2.368 163 S HA -0.236 4.234 4.470 0.001 0.000 0.226 163 S C 1.782 176.159 174.600 -0.372 0.000 1.044 163 S CA 2.194 60.094 58.200 -0.499 0.000 1.062 163 S CB -0.442 62.355 63.200 -0.672 0.000 0.931 163 S HN 0.805 nan 8.310 nan 0.000 0.440 164 G N -0.517 107.815 108.800 -0.780 0.000 2.446 164 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 164 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 164 G C 1.294 176.134 174.900 -0.100 0.000 1.168 164 G CA 1.023 45.951 45.100 -0.287 0.000 0.771 164 G HN 0.543 nan 8.290 nan 0.000 0.551 165 Y N 1.862 122.120 120.300 -0.070 0.000 2.200 165 Y HA 0.064 4.615 4.550 0.001 0.000 0.290 165 Y C 2.985 178.884 175.900 -0.001 0.000 1.137 165 Y CA 1.303 59.395 58.100 -0.014 0.000 1.163 165 Y CB -0.306 38.178 38.460 0.039 0.000 0.988 165 Y HN 0.254 nan 8.280 nan 0.000 0.518 166 A N 0.165 123.062 122.820 0.130 0.000 1.902 166 A HA -0.146 4.174 4.320 0.001 0.000 0.217 166 A C 2.403 180.010 177.584 0.039 0.000 1.181 166 A CA 1.983 54.085 52.037 0.109 0.000 0.623 166 A CB -1.468 17.565 19.000 0.054 0.000 0.818 166 A HN 0.552 nan 8.150 nan 0.000 0.443 167 A N -0.233 122.573 122.820 -0.025 0.000 1.873 167 A HA 0.193 4.513 4.320 0.001 0.000 0.215 167 A C 2.529 180.083 177.584 -0.050 0.000 1.186 167 A CA 2.113 54.140 52.037 -0.017 0.000 0.616 167 A CB -1.066 17.995 19.000 0.102 0.000 0.823 167 A HN 1.040 nan 8.150 nan 0.000 0.442 168 A N -0.425 122.307 122.820 -0.147 0.000 1.877 168 A HA -0.126 4.194 4.320 0.001 0.000 0.216 168 A C 2.076 179.564 177.584 -0.159 0.000 1.186 168 A CA 1.786 53.718 52.037 -0.174 0.000 0.620 168 A CB -0.344 18.519 19.000 -0.229 0.000 0.822 168 A HN 0.321 nan 8.150 nan 0.000 0.443 169 K N -0.705 119.556 120.400 -0.233 0.000 2.148 169 K HA -0.108 4.212 4.320 0.001 0.000 0.204 169 K C 1.765 178.310 176.600 -0.091 0.000 1.050 169 K CA 1.564 57.710 56.287 -0.235 0.000 0.942 169 K CB -0.576 31.681 32.500 -0.404 0.000 0.724 169 K HN 0.695 nan 8.250 nan 0.000 0.446 170 H N -0.281 118.726 119.070 -0.106 0.000 2.389 170 H HA -0.023 4.533 4.556 0.000 0.000 0.299 170 H C 2.030 177.331 175.328 -0.045 0.000 1.081 170 H CA 1.651 57.668 56.048 -0.052 0.000 1.345 170 H CB -0.323 29.421 29.762 -0.029 0.000 1.393 170 H HN 0.341 nan 8.280 nan 0.000 0.520 171 G N -0.279 108.560 108.800 0.065 0.000 2.422 171 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 171 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 171 G C 1.800 176.703 174.900 0.005 0.000 1.146 171 G CA 1.058 46.172 45.100 0.023 0.000 0.769 171 G HN 0.303 nan 8.290 nan 0.000 0.547 172 V N 0.499 120.397 119.914 -0.028 0.000 2.407 172 V HA -0.163 3.958 4.120 0.001 0.000 0.248 172 V C 3.012 179.093 176.094 -0.021 0.000 1.055 172 V CA 1.411 63.692 62.300 -0.032 0.000 1.049 172 V CB -0.185 31.592 31.823 -0.077 0.000 0.662 172 V HN 0.259 nan 8.190 nan 0.000 0.455 173 V N 0.792 120.685 119.914 -0.035 0.000 2.427 173 V HA -0.154 3.967 4.120 0.001 0.000 0.248 173 V C 2.603 178.698 176.094 0.002 0.000 1.051 173 V CA 2.071 64.353 62.300 -0.031 0.000 1.048 173 V CB -1.294 30.487 31.823 -0.071 0.000 0.666 173 V HN 0.607 nan 8.190 nan 0.000 0.456 174 G N -0.219 108.592 108.800 0.017 0.000 2.418 174 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 174 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 174 G C 1.590 176.518 174.900 0.046 0.000 1.158 174 G CA 0.838 45.958 45.100 0.033 0.000 0.771 174 G HN 0.461 nan 8.290 nan 0.000 0.545 175 L N 0.464 121.719 121.223 0.054 0.000 2.083 175 L HA -0.088 4.253 4.340 0.001 0.000 0.209 175 L C 3.203 180.117 176.870 0.074 0.000 1.083 175 L CA 1.506 56.399 54.840 0.088 0.000 0.752 175 L CB -0.774 41.350 42.059 0.109 0.000 0.899 175 L HN 0.175 nan 8.230 nan 0.000 0.433 176 T N -0.588 113.993 114.554 0.044 0.000 2.652 176 T HA -0.198 4.152 4.350 0.001 0.000 0.267 176 T C 2.037 176.763 174.700 0.043 0.000 1.039 176 T CA 1.372 63.493 62.100 0.035 0.000 1.153 176 T CB -0.175 68.701 68.868 0.013 0.000 0.863 176 T HN 0.290 nan 8.240 nan 0.000 0.428 177 R N 0.875 121.396 120.500 0.036 0.000 2.073 177 R HA -0.057 4.284 4.340 0.001 0.000 0.234 177 R C 2.539 178.869 176.300 0.051 0.000 1.134 177 R CA 1.638 57.758 56.100 0.034 0.000 0.952 177 R CB -0.390 29.925 30.300 0.025 0.000 0.850 177 R HN 0.372 nan 8.270 nan 0.000 0.433 178 N N 0.256 118.995 118.700 0.064 0.000 2.084 178 N HA -0.129 4.612 4.740 0.001 0.000 0.190 178 N C 1.535 177.117 175.510 0.120 0.000 1.030 178 N CA 1.857 54.956 53.050 0.082 0.000 0.849 178 N CB -0.034 38.505 38.487 0.087 0.000 1.012 178 N HN -0.032 nan 8.380 nan 0.000 0.423 179 S N -0.354 115.433 115.700 0.145 0.000 2.383 179 S HA -0.019 4.451 4.470 0.001 0.000 0.227 179 S C 1.980 176.723 174.600 0.238 0.000 1.026 179 S CA 0.920 59.251 58.200 0.219 0.000 0.981 179 S CB -0.517 62.771 63.200 0.145 0.000 0.818 179 S HN 0.595 nan 8.310 nan 0.000 0.472 180 A N 0.994 123.896 122.820 0.137 0.000 1.933 180 A HA -0.035 4.285 4.320 0.001 0.000 0.218 180 A C 2.256 179.895 177.584 0.091 0.000 1.175 180 A CA 1.323 53.425 52.037 0.108 0.000 0.628 180 A CB -0.736 18.294 19.000 0.050 0.000 0.814 180 A HN 0.357 nan 8.150 nan 0.000 0.444 181 V N 0.116 120.072 119.914 0.070 0.000 2.626 181 V HA -0.222 3.899 4.120 0.001 0.000 0.252 181 V C 2.290 178.392 176.094 0.014 0.000 1.067 181 V CA 2.148 64.465 62.300 0.029 0.000 1.081 181 V CB -0.729 31.107 31.823 0.022 0.000 0.686 181 V HN 0.664 nan 8.190 nan 0.000 0.468 182 E N -0.993 119.245 120.200 0.063 0.000 2.086 182 E HA -0.111 4.239 4.350 0.001 0.000 0.190 182 E C 1.732 178.231 176.600 -0.168 0.000 0.975 182 E CA 1.172 57.547 56.400 -0.041 0.000 0.813 182 E CB -0.075 29.632 29.700 0.012 0.000 0.768 182 E HN 0.689 nan 8.360 nan 0.000 0.457 183 Y N 0.041 120.392 120.300 0.084 0.000 2.457 183 Y HA 0.221 4.772 4.550 0.003 0.000 0.263 183 Y C 2.189 178.134 175.900 0.075 0.000 1.164 183 Y CA 0.185 58.391 58.100 0.176 0.000 1.274 183 Y CB 0.220 38.815 38.460 0.225 0.000 1.097 183 Y HN 0.061 nan 8.280 nan 0.000 0.523 184 G N 1.212 110.065 108.800 0.089 0.000 2.450 184 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 184 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 184 G C 1.756 176.629 174.900 -0.046 0.000 1.130 184 G CA 0.944 46.061 45.100 0.028 0.000 0.760 184 G HN 0.482 nan 8.290 nan 0.000 0.557 185 R N -0.859 119.517 120.500 -0.206 0.000 2.241 185 R HA -0.024 4.316 4.340 0.001 0.000 0.224 185 R C 1.362 177.481 176.300 -0.302 0.000 1.101 185 R CA 1.076 56.993 56.100 -0.305 0.000 0.995 185 R CB -0.503 29.518 30.300 -0.465 0.000 0.870 185 R HN 0.423 nan 8.270 nan 0.000 0.463 186 Y N 0.208 120.533 120.300 0.041 0.000 2.466 186 Y HA 0.335 4.885 4.550 0.000 0.000 0.272 186 Y C 1.717 177.651 175.900 0.057 0.000 1.169 186 Y CA 0.168 58.300 58.100 0.053 0.000 1.285 186 Y CB 0.676 39.188 38.460 0.087 0.000 1.078 186 Y HN 0.377 nan 8.280 nan 0.000 0.523 187 G N 0.308 109.200 108.800 0.154 0.000 2.176 187 G HA2 -0.274 3.687 3.960 0.001 0.000 0.232 187 G HA3 -0.274 3.687 3.960 0.001 0.000 0.232 187 G C 0.191 175.161 174.900 0.117 0.000 0.986 187 G CA -0.107 45.063 45.100 0.116 0.000 0.643 187 G HN 0.259 nan 8.290 nan 0.000 0.522 188 I N 1.615 122.286 120.570 0.168 0.000 2.575 188 I HA 0.405 4.576 4.170 0.001 0.000 0.285 188 I C 0.546 176.726 176.117 0.104 0.000 1.085 188 I CA -0.344 61.044 61.300 0.147 0.000 1.403 188 I CB 0.659 38.792 38.000 0.222 0.000 1.409 188 I HN -0.052 nan 8.210 nan 0.000 0.557 189 R N 7.043 127.580 120.500 0.061 0.000 2.534 189 R HA 0.659 4.999 4.340 0.001 0.000 0.301 189 R C -1.038 175.278 176.300 0.027 0.000 0.961 189 R CA -0.766 55.351 56.100 0.028 0.000 0.871 189 R CB 1.771 32.064 30.300 -0.012 0.000 1.170 189 R HN 0.544 nan 8.270 nan 0.000 0.446 190 I N 2.890 123.476 120.570 0.026 0.000 2.447 190 I HA 0.373 4.543 4.170 0.001 0.000 0.287 190 I C -0.319 175.804 176.117 0.009 0.000 1.023 190 I CA -0.569 60.746 61.300 0.025 0.000 1.083 190 I CB 1.726 39.751 38.000 0.042 0.000 1.245 190 I HN 0.347 nan 8.210 nan 0.000 0.434 191 N N 3.877 122.578 118.700 0.002 0.000 2.571 191 N HA 0.825 5.566 4.740 0.001 0.000 0.273 191 N C -1.227 174.289 175.510 0.010 0.000 1.340 191 N CA -0.685 52.366 53.050 0.001 0.000 0.789 191 N CB 2.630 41.110 38.487 -0.012 0.000 1.514 191 N HN 0.588 nan 8.380 nan 0.000 0.499 192 A N 0.487 123.316 122.820 0.015 0.000 2.435 192 A HA 0.767 5.087 4.320 0.001 0.000 0.304 192 A C -0.497 177.109 177.584 0.037 0.000 1.064 192 A CA -0.708 51.341 52.037 0.021 0.000 0.727 192 A CB 0.834 19.834 19.000 -0.001 0.000 1.284 192 A HN 0.631 nan 8.150 nan 0.000 0.415 193 I N -1.207 119.398 120.570 0.059 0.000 2.525 193 I HA 0.829 4.999 4.170 0.001 0.000 0.301 193 I C 0.119 176.267 176.117 0.052 0.000 0.992 193 I CA -0.930 60.412 61.300 0.069 0.000 1.162 193 I CB 2.318 40.380 38.000 0.102 0.000 1.332 193 I HN 0.587 nan 8.210 nan 0.000 0.458 194 A N 5.908 128.757 122.820 0.048 0.000 2.938 194 A HA 0.590 4.911 4.320 0.001 0.000 0.344 194 A C -2.584 175.038 177.584 0.064 0.000 1.142 194 A CA -1.510 50.551 52.037 0.039 0.000 0.841 194 A CB -0.278 18.731 19.000 0.015 0.000 1.083 194 A HN 0.607 nan 8.150 nan 0.000 0.479 195 P HA 0.248 nan 4.420 nan 0.000 0.271 195 P C 0.559 177.926 177.300 0.111 0.000 1.218 195 P CA 0.536 63.695 63.100 0.098 0.000 0.780 195 P CB 1.690 33.455 31.700 0.108 0.000 0.901 196 G N 1.256 110.125 108.800 0.115 0.000 3.392 196 G HA2 0.459 4.420 3.960 0.001 0.000 0.188 196 G HA3 0.459 4.420 3.960 0.001 0.000 0.188 196 G C -0.375 174.630 174.900 0.175 0.000 1.485 196 G CA -0.271 44.912 45.100 0.139 0.000 0.943 196 G HN 0.561 nan 8.290 nan 0.000 0.627 197 A N 0.550 123.490 122.820 0.200 0.000 2.797 197 A HA 0.511 4.832 4.320 0.001 0.000 0.296 197 A C -0.317 177.486 177.584 0.365 0.000 1.580 197 A CA -0.021 52.182 52.037 0.277 0.000 1.277 197 A CB -0.860 18.210 19.000 0.116 0.000 1.101 197 A HN 0.272 nan 8.150 nan 0.000 0.562 198 I N 1.634 122.392 120.570 0.314 0.000 2.377 198 I HA 0.145 4.316 4.170 0.001 0.000 0.293 198 I C 0.067 176.353 176.117 0.282 0.000 0.987 198 I CA -1.075 60.399 61.300 0.290 0.000 1.185 198 I CB 1.299 39.397 38.000 0.164 0.000 1.341 198 I HN 0.722 nan 8.210 nan 0.000 0.455 199 W N 8.023 129.388 121.300 0.109 0.000 2.581 199 W HA 0.222 4.883 4.660 0.001 0.000 0.359 199 W C -0.286 176.220 176.519 -0.021 0.000 1.167 199 W CA 0.128 57.455 57.345 -0.030 0.000 1.517 199 W CB 0.709 30.099 29.460 -0.118 0.000 1.519 199 W HN 0.696 nan 8.180 nan 0.000 0.431 200 T N 2.164 116.467 114.554 -0.418 0.000 2.838 200 T HA 0.405 4.755 4.350 0.001 0.000 0.292 200 T C -2.204 172.225 174.700 -0.451 0.000 1.113 200 T CA -1.637 60.286 62.100 -0.293 0.000 1.008 200 T CB 2.315 71.097 68.868 -0.145 0.000 1.259 200 T HN -0.053 nan 8.240 nan 0.000 0.520 201 P HA -0.056 nan 4.420 nan 0.000 0.218 201 P C 1.750 178.882 177.300 -0.279 0.000 1.148 201 P CA 0.994 63.939 63.100 -0.259 0.000 0.822 201 P CB -0.008 31.604 31.700 -0.147 0.000 0.784 202 M N -0.914 118.542 119.600 -0.240 0.000 2.132 202 M HA -0.129 4.352 4.480 0.001 0.000 0.263 202 M C 1.632 177.752 176.300 -0.300 0.000 1.065 202 M CA 1.838 57.007 55.300 -0.218 0.000 1.122 202 M CB -0.404 32.105 32.600 -0.152 0.000 1.365 202 M HN -0.226 nan 8.290 nan 0.000 0.411 203 V N 0.524 120.205 119.914 -0.388 0.000 2.427 203 V HA -0.246 3.874 4.120 0.001 0.000 0.248 203 V C 2.178 177.875 176.094 -0.661 0.000 1.051 203 V CA 2.173 64.193 62.300 -0.467 0.000 1.048 203 V CB -0.856 30.712 31.823 -0.426 0.000 0.666 203 V HN 0.593 nan 8.190 nan 0.000 0.456 204 E N 0.681 120.345 120.200 -0.894 0.000 2.051 204 E HA -0.279 4.071 4.350 0.001 0.000 0.192 204 E C 2.211 178.608 176.600 -0.340 0.000 0.991 204 E CA 1.616 57.552 56.400 -0.774 0.000 0.799 204 E CB -0.275 29.056 29.700 -0.615 0.000 0.748 204 E HN 0.670 nan 8.360 nan 0.000 0.449 205 N N -0.089 118.441 118.700 -0.283 0.000 2.244 205 N HA -0.147 4.593 4.740 0.001 0.000 0.183 205 N C 1.898 177.306 175.510 -0.170 0.000 1.016 205 N CA 1.172 54.114 53.050 -0.179 0.000 0.866 205 N CB -0.037 38.357 38.487 -0.155 0.000 0.980 205 N HN 0.069 nan 8.380 nan 0.000 0.430 206 S N 0.254 115.821 115.700 -0.221 0.000 2.368 206 S HA -0.025 4.445 4.470 0.001 0.000 0.225 206 S C 1.980 176.481 174.600 -0.165 0.000 1.030 206 S CA 0.737 58.813 58.200 -0.207 0.000 0.999 206 S CB -0.065 62.973 63.200 -0.271 0.000 0.844 206 S HN 0.269 nan 8.310 nan 0.000 0.459 207 M N 1.185 120.690 119.600 -0.158 0.000 2.296 207 M HA 0.051 4.532 4.480 0.001 0.000 0.265 207 M C 2.040 178.321 176.300 -0.031 0.000 1.064 207 M CA 1.216 56.476 55.300 -0.067 0.000 1.109 207 M CB -1.172 31.444 32.600 0.027 0.000 1.396 207 M HN 0.350 nan 8.290 nan 0.000 0.430 208 K N 0.355 120.725 120.400 -0.049 0.000 2.097 208 K HA -0.137 4.184 4.320 0.001 0.000 0.205 208 K C 1.982 178.562 176.600 -0.034 0.000 1.050 208 K CA 1.146 57.414 56.287 -0.031 0.000 0.938 208 K CB 0.140 32.615 32.500 -0.042 0.000 0.718 208 K HN 0.378 nan 8.250 nan 0.000 0.442 209 Q N 0.179 119.947 119.800 -0.053 0.000 2.079 209 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 209 Q C 2.122 178.106 176.000 -0.027 0.000 0.974 209 Q CA 1.102 56.877 55.803 -0.045 0.000 0.840 209 Q CB -0.103 28.598 28.738 -0.062 0.000 0.898 209 Q HN 0.241 nan 8.270 nan 0.000 0.430 210 L N 0.944 122.150 121.223 -0.027 0.000 2.042 210 L HA -0.113 4.227 4.340 0.001 0.000 0.210 210 L C 0.382 177.261 176.870 0.015 0.000 1.076 210 L CA 1.727 56.566 54.840 -0.001 0.000 0.749 210 L CB 0.191 42.249 42.059 -0.000 0.000 0.893 210 L HN 0.070 nan 8.230 nan 0.000 0.432 211 D N -2.507 117.901 120.400 0.013 0.000 2.411 211 D HA 0.196 4.836 4.640 0.001 0.000 0.239 211 D C -2.141 174.167 176.300 0.012 0.000 1.307 211 D CA -1.354 52.658 54.000 0.019 0.000 0.930 211 D CB 1.325 42.145 40.800 0.033 0.000 1.395 211 D HN -0.060 nan 8.370 nan 0.000 0.536 212 P HA -0.107 nan 4.420 nan 0.000 0.218 212 P C 1.171 178.474 177.300 0.005 0.000 1.148 212 P CA 0.857 63.957 63.100 0.000 0.000 0.822 212 P CB 0.579 32.276 31.700 -0.005 0.000 0.784 213 E N -1.502 118.703 120.200 0.008 0.000 2.152 213 E HA -0.040 4.310 4.350 0.001 0.000 0.192 213 E C 0.639 177.247 176.600 0.014 0.000 0.983 213 E CA 0.921 57.327 56.400 0.010 0.000 0.818 213 E CB -0.326 29.380 29.700 0.010 0.000 0.758 213 E HN 0.174 nan 8.360 nan 0.000 0.467 214 N N -0.352 118.360 118.700 0.019 0.000 2.722 214 N HA 0.080 4.821 4.740 0.001 0.000 0.242 214 N C -2.283 173.248 175.510 0.035 0.000 1.398 214 N CA -1.189 51.876 53.050 0.025 0.000 0.755 214 N CB 1.246 39.748 38.487 0.025 0.000 1.268 214 N HN -0.174 nan 8.380 nan 0.000 0.522 215 P HA -0.121 nan 4.420 nan 0.000 0.220 215 P C 1.263 178.610 177.300 0.078 0.000 1.148 215 P CA 0.726 63.859 63.100 0.055 0.000 0.803 215 P CB 0.801 32.531 31.700 0.050 0.000 0.782 216 R N 0.769 121.302 120.500 0.055 0.000 2.090 216 R HA -0.066 4.274 4.340 0.001 0.000 0.228 216 R C 2.527 178.856 176.300 0.049 0.000 1.110 216 R CA 1.172 57.294 56.100 0.036 0.000 0.973 216 R CB -0.286 30.015 30.300 0.001 0.000 0.869 216 R HN 0.021 nan 8.270 nan 0.000 0.440 217 K N 0.102 120.532 120.400 0.050 0.000 2.057 217 K HA -0.105 4.216 4.320 0.001 0.000 0.207 217 K C 1.871 178.526 176.600 0.091 0.000 1.049 217 K CA 1.395 57.717 56.287 0.058 0.000 0.931 217 K CB -0.138 32.389 32.500 0.045 0.000 0.714 217 K HN 0.193 nan 8.250 nan 0.000 0.440 218 A N 1.263 124.142 122.820 0.098 0.000 1.877 218 A HA -0.116 4.204 4.320 0.001 0.000 0.216 218 A C 2.379 180.087 177.584 0.206 0.000 1.186 218 A CA 1.968 54.082 52.037 0.130 0.000 0.620 218 A CB -0.900 18.157 19.000 0.095 0.000 0.822 218 A HN 0.508 nan 8.150 nan 0.000 0.443 219 A N -0.673 122.275 122.820 0.214 0.000 1.902 219 A HA -0.165 4.156 4.320 0.001 0.000 0.217 219 A C 1.996 179.819 177.584 0.399 0.000 1.181 219 A CA 1.747 53.993 52.037 0.348 0.000 0.623 219 A CB -0.439 18.697 19.000 0.227 0.000 0.818 219 A HN 0.473 nan 8.150 nan 0.000 0.443 220 E N -0.477 119.858 120.200 0.225 0.000 2.072 220 E HA -0.193 4.158 4.350 0.001 0.000 0.191 220 E C 1.984 178.682 176.600 0.164 0.000 0.985 220 E CA 1.330 57.838 56.400 0.179 0.000 0.801 220 E CB -0.298 29.456 29.700 0.090 0.000 0.750 220 E HN 0.834 nan 8.360 nan 0.000 0.452 221 E N -0.325 119.970 120.200 0.159 0.000 2.106 221 E HA -0.161 4.189 4.350 0.001 0.000 0.192 221 E C 1.963 178.647 176.600 0.140 0.000 0.984 221 E CA 0.481 56.955 56.400 0.123 0.000 0.806 221 E CB -0.153 29.614 29.700 0.112 0.000 0.750 221 E HN 0.127 nan 8.360 nan 0.000 0.458 222 F N 0.612 120.606 119.950 0.073 0.000 2.171 222 F HA -0.157 4.371 4.527 0.000 0.000 0.300 222 F C 1.983 177.768 175.800 -0.024 0.000 1.090 222 F CA 1.058 59.087 58.000 0.050 0.000 1.293 222 F CB 0.012 39.082 39.000 0.117 0.000 1.013 222 F HN 0.074 nan 8.300 nan 0.000 0.486 223 I N 0.070 120.691 120.570 0.085 0.000 3.419 223 I HA -0.097 4.073 4.170 0.001 0.000 0.286 223 I C 1.946 177.993 176.117 -0.116 0.000 1.268 223 I CA 0.619 61.837 61.300 -0.138 0.000 1.414 223 I CB -0.567 37.269 38.000 -0.273 0.000 1.074 223 I HN 0.084 nan 8.210 nan 0.000 0.457 224 Q N -0.206 119.558 119.800 -0.061 0.000 2.135 224 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 224 Q C 2.340 178.291 176.000 -0.082 0.000 0.981 224 Q CA 1.573 57.344 55.803 -0.052 0.000 0.856 224 Q CB -0.820 27.902 28.738 -0.026 0.000 0.902 224 Q HN 0.440 nan 8.270 nan 0.000 0.425 225 V N 1.348 121.185 119.914 -0.129 0.000 3.306 225 V HA -0.007 4.114 4.120 0.001 0.000 0.264 225 V C 0.829 176.847 176.094 -0.128 0.000 1.149 225 V CA 0.076 62.298 62.300 -0.129 0.000 1.143 225 V CB -0.268 31.457 31.823 -0.163 0.000 0.767 225 V HN 0.312 nan 8.190 nan 0.000 0.476 226 N N 0.989 119.602 118.700 -0.145 0.000 2.454 226 N HA 0.046 4.786 4.740 0.001 0.000 0.260 226 N C -1.688 173.777 175.510 -0.075 0.000 1.218 226 N CA -0.908 52.070 53.050 -0.121 0.000 0.904 226 N CB 1.753 40.155 38.487 -0.142 0.000 1.065 226 N HN 0.132 nan 8.380 nan 0.000 0.462 227 P HA -0.044 nan 4.420 nan 0.000 0.218 227 P C 0.739 178.023 177.300 -0.027 0.000 1.148 227 P CA 1.156 64.236 63.100 -0.034 0.000 0.822 227 P CB 0.302 31.988 31.700 -0.023 0.000 0.784 228 S N -1.139 114.544 115.700 -0.029 0.000 2.562 228 S HA 0.028 4.498 4.470 0.001 0.000 0.221 228 S C 0.653 175.242 174.600 -0.020 0.000 0.975 228 S CA 0.306 58.496 58.200 -0.018 0.000 0.918 228 S CB -0.479 62.715 63.200 -0.010 0.000 0.772 228 S HN 0.055 nan 8.310 nan 0.000 0.531 229 K N 0.486 120.865 120.400 -0.035 0.000 3.274 229 K HA -0.201 4.119 4.320 0.001 0.000 0.300 229 K C 0.030 176.617 176.600 -0.021 0.000 1.230 229 K CA 1.145 57.413 56.287 -0.032 0.000 0.884 229 K CB -1.841 30.648 32.500 -0.018 0.000 1.242 229 K HN 0.774 nan 8.250 nan 0.000 0.467 230 R N -2.270 118.214 120.500 -0.026 0.000 2.734 230 R HA 0.496 4.837 4.340 0.001 0.000 0.271 230 R C -0.794 175.506 176.300 0.001 0.000 1.021 230 R CA -1.063 55.048 56.100 0.018 0.000 0.893 230 R CB 0.649 30.978 30.300 0.049 0.000 1.244 230 R HN -0.142 nan 8.270 nan 0.000 0.464 231 Y N 0.119 120.460 120.300 0.068 0.000 2.314 231 Y HA 0.428 4.979 4.550 0.001 0.000 0.334 231 Y C 1.321 177.286 175.900 0.109 0.000 1.266 231 Y CA 1.083 59.260 58.100 0.128 0.000 1.391 231 Y CB 1.339 39.900 38.460 0.168 0.000 1.306 231 Y HN 0.833 nan 8.280 nan 0.000 0.558 232 G N 1.286 110.256 108.800 0.283 0.000 2.477 232 G HA2 0.452 4.412 3.960 0.001 0.000 0.304 232 G HA3 0.452 4.412 3.960 0.001 0.000 0.304 232 G C -0.927 174.107 174.900 0.224 0.000 1.175 232 G CA -0.676 44.540 45.100 0.194 0.000 0.907 232 G HN 0.473 nan 8.290 nan 0.000 0.509 233 E N -0.492 119.802 120.200 0.156 0.000 2.235 233 E HA 0.448 4.799 4.350 0.001 0.000 0.265 233 E C 1.156 177.824 176.600 0.113 0.000 0.940 233 E CA -0.483 56.005 56.400 0.146 0.000 0.819 233 E CB 1.960 31.725 29.700 0.108 0.000 1.206 233 E HN 0.384 nan 8.360 nan 0.000 0.409 234 A N 2.805 125.687 122.820 0.104 0.000 1.917 234 A HA -0.143 4.177 4.320 0.001 0.000 0.219 234 A C -0.636 176.981 177.584 0.056 0.000 1.182 234 A CA 1.775 53.858 52.037 0.077 0.000 0.633 234 A CB -1.467 17.572 19.000 0.065 0.000 0.819 234 A HN 0.408 nan 8.150 nan 0.000 0.448 235 P HA -0.119 nan 4.420 nan 0.000 0.222 235 P C 0.945 178.260 177.300 0.025 0.000 1.147 235 P CA 1.250 64.367 63.100 0.027 0.000 0.790 235 P CB -0.058 31.658 31.700 0.026 0.000 0.780 236 E N -1.123 119.101 120.200 0.040 0.000 2.274 236 E HA -0.073 4.278 4.350 0.001 0.000 0.194 236 E C 1.632 178.253 176.600 0.034 0.000 0.996 236 E CA 0.593 57.015 56.400 0.037 0.000 0.840 236 E CB -0.233 29.497 29.700 0.050 0.000 0.772 236 E HN 0.240 nan 8.360 nan 0.000 0.491 237 I N 0.885 121.480 120.570 0.041 0.000 2.400 237 I HA -0.076 4.094 4.170 0.001 0.000 0.248 237 I C 2.489 178.597 176.117 -0.015 0.000 1.109 237 I CA 0.695 62.017 61.300 0.036 0.000 1.425 237 I CB -1.213 36.830 38.000 0.071 0.000 1.094 237 I HN -0.023 nan 8.210 nan 0.000 0.425 238 A N 1.187 123.991 122.820 -0.027 0.000 1.940 238 A HA -0.166 4.154 4.320 0.001 0.000 0.219 238 A C 2.535 180.072 177.584 -0.078 0.000 1.176 238 A CA 2.039 54.023 52.037 -0.089 0.000 0.631 238 A CB -0.687 18.277 19.000 -0.061 0.000 0.814 238 A HN 0.411 nan 8.150 nan 0.000 0.446 239 A N -0.695 122.112 122.820 -0.023 0.000 1.930 239 A HA 0.038 4.358 4.320 0.001 0.000 0.217 239 A C 2.185 179.797 177.584 0.047 0.000 1.175 239 A CA 1.750 53.792 52.037 0.009 0.000 0.627 239 A CB -0.722 18.286 19.000 0.013 0.000 0.815 239 A HN 0.411 nan 8.150 nan 0.000 0.443 240 V N -0.552 119.386 119.914 0.040 0.000 2.453 240 V HA -0.162 3.959 4.120 0.001 0.000 0.247 240 V C 2.503 178.657 176.094 0.101 0.000 1.048 240 V CA 1.685 64.051 62.300 0.110 0.000 1.049 240 V CB -0.605 31.267 31.823 0.081 0.000 0.672 240 V HN 0.350 nan 8.190 nan 0.000 0.457 241 V N 0.605 120.477 119.914 -0.071 0.000 2.427 241 V HA -0.214 3.906 4.120 0.001 0.000 0.248 241 V C 2.729 178.733 176.094 -0.149 0.000 1.051 241 V CA 1.874 64.031 62.300 -0.237 0.000 1.048 241 V CB -1.089 30.352 31.823 -0.636 0.000 0.666 241 V HN 0.542 nan 8.190 nan 0.000 0.456 242 A N -0.037 122.735 122.820 -0.081 0.000 1.933 242 A HA -0.232 4.089 4.320 0.001 0.000 0.218 242 A C 2.097 179.833 177.584 0.254 0.000 1.175 242 A CA 1.993 54.044 52.037 0.025 0.000 0.628 242 A CB -0.669 18.339 19.000 0.014 0.000 0.814 242 A HN 0.567 nan 8.150 nan 0.000 0.444 243 F N 0.727 120.719 119.950 0.069 0.000 2.075 243 F HA -0.105 4.422 4.527 0.001 0.000 0.297 243 F C 1.708 177.546 175.800 0.065 0.000 1.113 243 F CA 1.723 59.764 58.000 0.068 0.000 1.218 243 F CB -0.528 38.490 39.000 0.030 0.000 0.984 243 F HN 0.110 nan 8.300 nan 0.000 0.472 244 L N 0.100 121.105 121.223 -0.363 0.000 2.362 244 L HA -0.132 4.209 4.340 0.001 0.000 0.219 244 L C 1.874 178.613 176.870 -0.218 0.000 1.134 244 L CA 0.622 55.190 54.840 -0.454 0.000 0.807 244 L CB -0.466 41.477 42.059 -0.193 0.000 0.927 244 L HN 0.287 nan 8.230 nan 0.000 0.447 245 L N -1.446 119.753 121.223 -0.040 0.000 2.640 245 L HA 0.123 4.463 4.340 0.001 0.000 0.230 245 L C 1.273 178.214 176.870 0.118 0.000 1.123 245 L CA -0.221 54.683 54.840 0.107 0.000 0.900 245 L CB 0.115 42.297 42.059 0.205 0.000 1.146 245 L HN 0.240 nan 8.230 nan 0.000 0.484 246 S N -2.370 113.315 115.700 -0.025 0.000 2.738 246 S HA 0.212 4.682 4.470 0.001 0.000 0.284 246 S C 0.587 175.055 174.600 -0.220 0.000 1.146 246 S CA -0.682 57.341 58.200 -0.295 0.000 0.997 246 S CB 1.358 64.407 63.200 -0.252 0.000 1.081 246 S HN -0.014 nan 8.310 nan 0.000 0.553 247 D N 0.494 120.765 120.400 -0.216 0.000 2.310 247 D HA -0.003 4.637 4.640 0.001 0.000 0.212 247 D C 0.824 177.084 176.300 -0.066 0.000 0.965 247 D CA 0.766 54.692 54.000 -0.122 0.000 0.879 247 D CB -0.371 40.364 40.800 -0.107 0.000 0.921 247 D HN 0.521 nan 8.370 nan 0.000 0.510 248 D N 0.083 120.455 120.400 -0.046 0.000 2.310 248 D HA -0.052 4.588 4.640 0.001 0.000 0.212 248 D C 1.258 177.580 176.300 0.037 0.000 0.965 248 D CA 0.544 54.591 54.000 0.079 0.000 0.879 248 D CB 0.015 40.975 40.800 0.267 0.000 0.921 248 D HN 0.147 nan 8.370 nan 0.000 0.510 249 A N 0.268 122.949 122.820 -0.231 0.000 2.507 249 A HA 0.145 4.465 4.320 0.001 0.000 0.270 249 A C 1.820 179.343 177.584 -0.102 0.000 1.318 249 A CA 0.176 52.018 52.037 -0.326 0.000 0.924 249 A CB -0.236 18.355 19.000 -0.681 0.000 1.061 249 A HN 0.099 nan 8.150 nan 0.000 0.516 250 S N -1.406 114.286 115.700 -0.015 0.000 2.465 250 S HA -0.173 4.297 4.470 0.001 0.000 0.241 250 S C 1.075 175.767 174.600 0.154 0.000 1.000 250 S CA 1.419 59.647 58.200 0.046 0.000 0.964 250 S CB -0.453 62.774 63.200 0.045 0.000 0.763 250 S HN 0.614 nan 8.310 nan 0.000 0.512 251 Y N 0.991 121.287 120.300 -0.007 0.000 2.641 251 Y HA 0.504 5.054 4.550 0.000 0.000 0.248 251 Y C -0.253 175.655 175.900 0.014 0.000 1.170 251 Y CA -1.173 56.931 58.100 0.008 0.000 1.201 251 Y CB 0.728 39.199 38.460 0.018 0.000 1.232 251 Y HN 0.053 nan 8.280 nan 0.000 0.537 252 V N 2.334 122.244 119.914 -0.005 0.000 2.383 252 V HA 0.350 4.471 4.120 0.001 0.000 0.275 252 V C -0.529 175.514 176.094 -0.083 0.000 1.036 252 V CA -0.419 61.856 62.300 -0.042 0.000 0.889 252 V CB 1.112 32.934 31.823 -0.002 0.000 0.985 252 V HN 0.351 nan 8.190 nan 0.000 0.459 253 N N 3.073 121.712 118.700 -0.101 0.000 2.405 253 N HA 0.609 5.349 4.740 0.001 0.000 0.274 253 N C 0.024 175.503 175.510 -0.052 0.000 1.170 253 N CA 0.213 53.217 53.050 -0.077 0.000 0.848 253 N CB 1.954 40.378 38.487 -0.106 0.000 1.629 253 N HN 0.932 nan 8.380 nan 0.000 0.481 254 A N 0.108 122.915 122.820 -0.021 0.000 2.816 254 A HA -0.169 4.151 4.320 0.001 0.000 0.270 254 A C 0.461 178.041 177.584 -0.006 0.000 1.413 254 A CA 1.789 53.822 52.037 -0.007 0.000 0.866 254 A CB -2.888 16.106 19.000 -0.010 0.000 1.032 254 A HN 1.098 nan 8.150 nan 0.000 0.642 255 T N -2.850 111.701 114.554 -0.004 0.000 2.927 255 T HA 0.686 5.036 4.350 0.001 0.000 0.281 255 T C -0.178 174.530 174.700 0.012 0.000 0.998 255 T CA -0.243 61.861 62.100 0.007 0.000 1.019 255 T CB 2.111 70.990 68.868 0.019 0.000 1.061 255 T HN 1.088 nan 8.240 nan 0.000 0.518 256 V N 2.035 121.958 119.914 0.014 0.000 2.444 256 V HA 0.461 4.582 4.120 0.001 0.000 0.294 256 V C -0.425 175.685 176.094 0.027 0.000 1.022 256 V CA -0.836 61.471 62.300 0.012 0.000 0.850 256 V CB 1.688 33.506 31.823 -0.008 0.000 0.992 256 V HN 0.877 nan 8.190 nan 0.000 0.426 257 V N 7.708 127.647 119.914 0.042 0.000 2.311 257 V HA 0.359 4.480 4.120 0.001 0.000 0.275 257 V C -2.382 173.740 176.094 0.047 0.000 1.022 257 V CA -1.912 60.421 62.300 0.055 0.000 0.830 257 V CB 1.513 33.389 31.823 0.089 0.000 1.012 257 V HN 0.711 nan 8.190 nan 0.000 0.452 258 P HA 0.392 nan 4.420 nan 0.000 0.275 258 P C -0.429 176.896 177.300 0.041 0.000 1.227 258 P CA -0.031 63.090 63.100 0.036 0.000 0.781 258 P CB 0.669 32.386 31.700 0.027 0.000 0.906 259 I N 3.060 123.660 120.570 0.050 0.000 2.782 259 I HA 0.223 4.393 4.170 0.001 0.000 0.279 259 I C -0.144 176.008 176.117 0.058 0.000 1.247 259 I CA -0.090 61.241 61.300 0.052 0.000 1.062 259 I CB 0.795 38.832 38.000 0.061 0.000 1.421 259 I HN 0.308 nan 8.210 nan 0.000 0.558 260 D N 2.138 122.565 120.400 0.045 0.000 2.636 260 D HA 0.162 4.803 4.640 0.001 0.000 0.270 260 D C 1.136 177.448 176.300 0.020 0.000 1.430 260 D CA 0.063 54.089 54.000 0.043 0.000 0.796 260 D CB 0.591 41.417 40.800 0.043 0.000 1.117 260 D HN 0.503 nan 8.370 nan 0.000 0.480 261 G N 0.147 108.957 108.800 0.017 0.000 2.189 261 G HA2 -0.134 3.827 3.960 0.001 0.000 0.267 261 G HA3 -0.134 3.827 3.960 0.001 0.000 0.267 261 G C 1.249 176.146 174.900 -0.005 0.000 0.975 261 G CA 0.752 45.853 45.100 0.003 0.000 0.644 261 G HN 1.529 nan 8.290 nan 0.000 0.537 262 G N -1.121 107.679 108.800 -0.000 0.000 2.184 262 G HA2 -0.242 3.718 3.960 0.001 0.000 0.206 262 G HA3 -0.242 3.718 3.960 0.001 0.000 0.206 262 G C 0.796 175.692 174.900 -0.007 0.000 0.995 262 G CA 1.252 46.351 45.100 -0.002 0.000 0.651 262 G HN 1.147 nan 8.290 nan 0.000 0.511 263 Q N 1.078 120.867 119.800 -0.017 0.000 2.124 263 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 263 Q C 2.746 178.736 176.000 -0.017 0.000 0.977 263 Q CA 2.397 58.180 55.803 -0.033 0.000 0.850 263 Q CB -0.178 28.522 28.738 -0.063 0.000 0.901 263 Q HN 0.894 nan 8.270 nan 0.000 0.429 264 S N -0.803 114.898 115.700 0.002 0.000 2.447 264 S HA -0.015 4.455 4.470 0.001 0.000 0.233 264 S C 1.798 176.411 174.600 0.021 0.000 1.006 264 S CA 0.722 58.929 58.200 0.013 0.000 0.957 264 S CB -0.020 63.193 63.200 0.021 0.000 0.773 264 S HN 0.426 nan 8.310 nan 0.000 0.507 265 A N 0.995 123.827 122.820 0.020 0.000 2.178 265 A HA 0.722 5.043 4.320 0.001 0.000 0.211 265 A C 1.191 178.801 177.584 0.042 0.000 1.157 265 A CA 0.335 52.390 52.037 0.030 0.000 0.780 265 A CB -0.593 18.420 19.000 0.022 0.000 0.828 265 A HN 0.764 nan 8.150 nan 0.000 0.476 266 A N -0.667 122.171 122.820 0.031 0.000 2.354 266 A HA 0.515 4.836 4.320 0.001 0.000 0.269 266 A C -0.101 177.530 177.584 0.078 0.000 1.109 266 A CA -0.403 51.661 52.037 0.045 0.000 0.800 266 A CB -0.012 18.992 19.000 0.006 0.000 1.045 266 A HN 0.457 nan 8.150 nan 0.000 0.489 267 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 267 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 267 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 267 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 267 Y HN 0.000 nan 8.280 nan 0.000 0.758