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 1va0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRVYLVGAGP GDPELLTLKA YRLLKEAPVV LYDRLVDERV LALAPGEKVY DATA SEQUENCE VGKEEXXXXK QEEIHRLLLR HARAHPFVVR LKGGDPMVFG RGGEEVLFLL DATA SEQUENCE RHGVPVEVVP GVTSLLASGL PLTHRGLAHG FAAVSGVLEG GGYPDLRPFA DATA SEQUENCE RVPTLVVLMG VGRRVWIAKE LLRLGRDPRE PTLFVERAST PKERRVHARL DATA SEQUENCE EEVAEGKVEV RPPALWILGE VVRVF 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.956 174.900 0.093 0.000 0.946 2 G CA 0.000 45.163 45.100 0.106 0.000 0.502 3 R N -0.550 120.013 120.500 0.106 0.000 2.490 3 R HA 0.621 4.961 4.340 0.000 0.000 0.278 3 R C -0.963 175.350 176.300 0.022 0.000 1.069 3 R CA -0.342 55.758 56.100 0.001 0.000 1.080 3 R CB 1.223 31.453 30.300 -0.116 0.000 1.030 3 R HN 0.279 nan 8.270 nan 0.000 0.491 4 V N 4.934 124.801 119.914 -0.079 0.000 2.417 4 V HA 0.288 4.409 4.120 0.000 0.000 0.291 4 V C -1.135 174.877 176.094 -0.138 0.000 1.024 4 V CA -0.623 61.674 62.300 -0.004 0.000 0.861 4 V CB 1.311 33.155 31.823 0.036 0.000 0.985 4 V HN 0.666 nan 8.190 nan 0.000 0.436 5 Y N 4.676 125.040 120.300 0.107 0.000 2.353 5 Y HA 0.493 5.043 4.550 0.000 0.000 0.340 5 Y C -0.021 175.916 175.900 0.062 0.000 0.972 5 Y CA -0.639 57.500 58.100 0.065 0.000 1.157 5 Y CB 1.537 40.031 38.460 0.057 0.000 1.157 5 Y HN 0.474 nan 8.280 nan 0.000 0.495 6 L N 5.844 127.158 121.223 0.152 0.000 2.268 6 L HA 0.492 4.832 4.340 0.000 0.000 0.289 6 L C -0.897 176.046 176.870 0.122 0.000 1.064 6 L CA -0.378 54.529 54.840 0.112 0.000 0.824 6 L CB 0.116 42.217 42.059 0.069 0.000 1.202 6 L HN 0.378 nan 8.230 nan 0.000 0.433 7 V N 4.327 124.313 119.914 0.120 0.000 2.555 7 V HA 0.646 4.766 4.120 0.000 0.000 0.302 7 V C 0.708 176.853 176.094 0.085 0.000 1.038 7 V CA -0.668 61.694 62.300 0.104 0.000 0.887 7 V CB 1.578 33.462 31.823 0.103 0.000 0.991 7 V HN 0.831 nan 8.190 nan 0.000 0.434 8 G N 2.336 111.181 108.800 0.076 0.000 2.355 8 G HA2 0.471 4.431 3.960 0.000 0.000 0.276 8 G HA3 0.471 4.431 3.960 0.000 0.000 0.276 8 G C 0.728 175.669 174.900 0.068 0.000 1.198 8 G CA 0.281 45.423 45.100 0.071 0.000 0.876 8 G HN 1.072 nan 8.290 nan 0.000 0.478 9 A N 1.864 124.725 122.820 0.069 0.000 2.218 9 A HA 0.582 4.902 4.320 0.000 0.000 0.209 9 A C 1.612 179.229 177.584 0.054 0.000 1.168 9 A CA 1.229 53.304 52.037 0.063 0.000 0.804 9 A CB -0.685 18.353 19.000 0.064 0.000 0.834 9 A HN 2.438 nan 8.150 nan 0.000 0.482 10 G N -0.714 108.118 108.800 0.054 0.000 2.757 10 G HA2 -0.135 3.825 3.960 0.000 0.000 0.638 10 G HA3 -0.135 3.825 3.960 0.000 0.000 0.638 10 G C -1.591 173.334 174.900 0.041 0.000 1.344 10 G CA -0.172 44.954 45.100 0.044 0.000 0.855 10 G HN 0.145 nan 8.290 nan 0.000 0.537 11 P HA 0.169 nan 4.420 nan 0.000 0.236 11 P C 1.307 178.621 177.300 0.023 0.000 1.177 11 P CA 2.463 65.580 63.100 0.027 0.000 0.773 11 P CB 0.437 32.148 31.700 0.018 0.000 0.878 12 G N -0.623 108.190 108.800 0.020 0.000 4.373 12 G HA2 -0.131 3.829 3.960 0.000 0.000 0.195 12 G HA3 -0.131 3.829 3.960 0.000 0.000 0.195 12 G C -0.558 174.348 174.900 0.011 0.000 1.377 12 G CA -0.182 44.928 45.100 0.015 0.000 0.858 12 G HN 0.299 nan 8.290 nan 0.000 0.307 13 D N 3.323 123.727 120.400 0.007 0.000 2.472 13 D HA 0.271 4.911 4.640 0.000 0.000 0.248 13 D C -0.311 175.991 176.300 0.005 0.000 1.174 13 D CA -1.364 52.638 54.000 0.003 0.000 0.883 13 D CB 1.699 42.498 40.800 -0.001 0.000 1.149 13 D HN 0.162 nan 8.370 nan 0.000 0.488 14 P HA -0.148 nan 4.420 nan 0.000 0.221 14 P C 0.730 178.025 177.300 -0.009 0.000 1.145 14 P CA 0.769 63.876 63.100 0.012 0.000 0.795 14 P CB 0.432 32.142 31.700 0.017 0.000 0.775 15 E N -0.279 119.907 120.200 -0.025 0.000 2.418 15 E HA 0.015 4.365 4.350 0.000 0.000 0.197 15 E C 1.717 178.299 176.600 -0.031 0.000 1.026 15 E CA 0.518 56.891 56.400 -0.045 0.000 0.862 15 E CB -0.180 29.496 29.700 -0.040 0.000 0.799 15 E HN 0.426 nan 8.360 nan 0.000 0.518 16 L N 0.817 122.034 121.223 -0.010 0.000 2.653 16 L HA 0.183 4.523 4.340 0.000 0.000 0.231 16 L C 0.849 177.727 176.870 0.014 0.000 1.153 16 L CA -0.188 54.653 54.840 0.001 0.000 0.933 16 L CB 0.050 42.113 42.059 0.006 0.000 1.175 16 L HN -0.048 nan 8.230 nan 0.000 0.473 17 L N 0.389 121.623 121.223 0.018 0.000 2.452 17 L HA 0.127 4.467 4.340 0.000 0.000 0.267 17 L C 1.033 177.924 176.870 0.035 0.000 1.188 17 L CA -0.064 54.803 54.840 0.044 0.000 0.821 17 L CB 1.152 43.260 42.059 0.082 0.000 1.102 17 L HN 0.204 nan 8.230 nan 0.000 0.470 18 T N -0.879 113.705 114.554 0.050 0.000 2.849 18 T HA 0.271 4.621 4.350 0.000 0.000 0.284 18 T C 1.337 176.074 174.700 0.062 0.000 1.004 18 T CA -0.808 61.316 62.100 0.041 0.000 1.021 18 T CB 0.896 69.788 68.868 0.040 0.000 1.013 18 T HN 0.454 nan 8.240 nan 0.000 0.527 19 L N 0.301 121.551 121.223 0.046 0.000 2.042 19 L HA -0.077 4.263 4.340 0.000 0.000 0.210 19 L C 2.976 179.903 176.870 0.094 0.000 1.076 19 L CA 1.646 56.529 54.840 0.072 0.000 0.749 19 L CB -0.615 41.466 42.059 0.038 0.000 0.893 19 L HN 0.822 nan 8.230 nan 0.000 0.432 20 K N 0.348 120.776 120.400 0.046 0.000 2.026 20 K HA -0.193 4.127 4.320 0.000 0.000 0.208 20 K C 2.184 178.783 176.600 -0.002 0.000 1.048 20 K CA 1.438 57.729 56.287 0.007 0.000 0.929 20 K CB -0.130 32.371 32.500 0.002 0.000 0.713 20 K HN 0.258 nan 8.250 nan 0.000 0.439 21 A N 0.223 123.065 122.820 0.037 0.000 1.902 21 A HA -0.210 4.110 4.320 0.000 0.000 0.217 21 A C 2.084 179.700 177.584 0.054 0.000 1.181 21 A CA 1.562 53.623 52.037 0.039 0.000 0.623 21 A CB -0.936 18.104 19.000 0.066 0.000 0.818 21 A HN 0.599 nan 8.150 nan 0.000 0.443 22 Y N 0.160 120.447 120.300 -0.022 0.000 2.181 22 Y HA -0.182 4.369 4.550 0.000 0.000 0.288 22 Y C 2.557 178.441 175.900 -0.027 0.000 1.146 22 Y CA 2.078 60.166 58.100 -0.019 0.000 1.164 22 Y CB -0.295 38.156 38.460 -0.015 0.000 0.982 22 Y HN 0.229 nan 8.280 nan 0.000 0.515 23 R N 0.289 120.760 120.500 -0.049 0.000 2.073 23 R HA -0.172 4.168 4.340 0.000 0.000 0.234 23 R C 2.227 178.416 176.300 -0.185 0.000 1.134 23 R CA 1.985 58.004 56.100 -0.134 0.000 0.952 23 R CB -0.653 29.612 30.300 -0.059 0.000 0.850 23 R HN 0.459 nan 8.270 nan 0.000 0.433 24 L N 0.556 121.674 121.223 -0.176 0.000 2.093 24 L HA -0.173 4.167 4.340 0.000 0.000 0.208 24 L C 2.517 179.350 176.870 -0.061 0.000 1.085 24 L CA 0.955 55.689 54.840 -0.176 0.000 0.755 24 L CB -0.344 41.550 42.059 -0.275 0.000 0.904 24 L HN 0.223 nan 8.230 nan 0.000 0.435 25 L N -0.465 120.697 121.223 -0.103 0.000 2.093 25 L HA -0.167 4.173 4.340 0.000 0.000 0.208 25 L C 2.593 179.376 176.870 -0.145 0.000 1.085 25 L CA 0.917 55.701 54.840 -0.093 0.000 0.755 25 L CB -0.390 41.616 42.059 -0.088 0.000 0.904 25 L HN 0.198 nan 8.230 nan 0.000 0.435 26 K N 0.232 120.471 120.400 -0.268 0.000 2.217 26 K HA -0.086 4.234 4.320 0.000 0.000 0.202 26 K C 1.597 178.124 176.600 -0.121 0.000 1.051 26 K CA 1.052 57.183 56.287 -0.260 0.000 0.952 26 K CB -0.011 32.232 32.500 -0.428 0.000 0.736 26 K HN 0.508 nan 8.250 nan 0.000 0.453 27 E N 0.106 120.275 120.200 -0.051 0.000 2.447 27 E HA 0.154 4.504 4.350 0.000 0.000 0.204 27 E C 0.160 176.803 176.600 0.073 0.000 0.977 27 E CA -0.200 56.228 56.400 0.047 0.000 0.950 27 E CB 0.436 30.211 29.700 0.126 0.000 0.975 27 E HN 0.060 nan 8.360 nan 0.000 0.496 28 A N 3.644 126.495 122.820 0.051 0.000 2.546 28 A HA 0.066 4.386 4.320 0.000 0.000 0.243 28 A C -1.279 176.140 177.584 -0.276 0.000 1.063 28 A CA -0.868 51.063 52.037 -0.176 0.000 0.757 28 A CB 0.075 19.057 19.000 -0.031 0.000 0.991 28 A HN -0.028 nan 8.150 nan 0.000 0.503 29 P HA 0.034 nan 4.420 nan 0.000 0.222 29 P C -0.051 177.055 177.300 -0.324 0.000 1.153 29 P CA 0.873 63.785 63.100 -0.314 0.000 0.798 29 P CB 0.099 31.618 31.700 -0.301 0.000 0.796 30 V N -0.098 119.575 119.914 -0.402 0.000 2.808 30 V HA 0.272 4.392 4.120 0.000 0.000 0.308 30 V C -0.459 175.521 176.094 -0.191 0.000 1.099 30 V CA -0.842 61.269 62.300 -0.314 0.000 0.920 30 V CB 2.974 34.521 31.823 -0.459 0.000 1.014 30 V HN -0.340 nan 8.190 nan 0.000 0.425 31 V N 5.598 125.453 119.914 -0.097 0.000 2.409 31 V HA 0.487 4.608 4.120 0.000 0.000 0.291 31 V C -0.392 175.718 176.094 0.027 0.000 1.020 31 V CA -0.439 61.859 62.300 -0.004 0.000 0.848 31 V CB 1.697 33.545 31.823 0.042 0.000 0.990 31 V HN 0.671 nan 8.190 nan 0.000 0.430 32 L N 6.998 128.213 121.223 -0.013 0.000 2.264 32 L HA 0.531 4.871 4.340 0.000 0.000 0.287 32 L C -0.604 176.257 176.870 -0.014 0.000 1.039 32 L CA -0.587 54.192 54.840 -0.102 0.000 0.829 32 L CB 0.247 42.217 42.059 -0.148 0.000 1.211 32 L HN 0.742 nan 8.230 nan 0.000 0.427 33 Y N 0.340 120.610 120.300 -0.050 0.000 2.446 33 Y HA 0.713 5.263 4.550 0.000 0.000 0.338 33 Y C -0.240 175.652 175.900 -0.013 0.000 1.055 33 Y CA -1.677 56.421 58.100 -0.003 0.000 1.101 33 Y CB 0.855 39.343 38.460 0.045 0.000 1.221 33 Y HN 0.585 nan 8.280 nan 0.000 0.460 34 D N 1.115 121.567 120.400 0.088 0.000 2.466 34 D HA 0.251 4.891 4.640 0.000 0.000 0.262 34 D C 1.025 177.523 176.300 0.330 0.000 1.177 34 D CA -0.838 53.179 54.000 0.028 0.000 1.035 34 D CB 0.807 41.603 40.800 -0.006 0.000 1.105 34 D HN 0.684 nan 8.370 nan 0.000 0.551 35 R N -0.875 119.845 120.500 0.367 0.000 2.091 35 R HA -0.047 4.293 4.340 0.000 0.000 0.238 35 R C 1.494 177.919 176.300 0.208 0.000 1.136 35 R CA 1.183 57.495 56.100 0.353 0.000 0.959 35 R CB -0.404 30.051 30.300 0.258 0.000 0.856 35 R HN 0.524 nan 8.270 nan 0.000 0.437 36 L N 1.150 122.468 121.223 0.158 0.000 2.645 36 L HA 0.140 4.480 4.340 0.000 0.000 0.234 36 L C -0.282 176.651 176.870 0.104 0.000 1.165 36 L CA -0.433 54.472 54.840 0.108 0.000 0.944 36 L CB 0.637 42.746 42.059 0.084 0.000 1.149 36 L HN -0.068 nan 8.230 nan 0.000 0.446 37 V N 0.301 120.299 119.914 0.140 0.000 2.461 37 V HA 0.053 4.173 4.120 0.000 0.000 0.275 37 V C 0.522 176.644 176.094 0.047 0.000 1.047 37 V CA -0.539 61.822 62.300 0.103 0.000 0.955 37 V CB 1.415 33.323 31.823 0.141 0.000 0.988 37 V HN 0.156 nan 8.190 nan 0.000 0.471 38 D N 3.477 123.891 120.400 0.024 0.000 2.443 38 D HA -0.003 4.637 4.640 0.000 0.000 0.239 38 D C 0.917 177.197 176.300 -0.033 0.000 1.136 38 D CA -0.134 53.867 54.000 0.001 0.000 0.879 38 D CB 1.386 42.190 40.800 0.006 0.000 1.195 38 D HN 0.631 nan 8.370 nan 0.000 0.443 39 E N 2.755 122.932 120.200 -0.039 0.000 2.085 39 E HA -0.186 4.164 4.350 0.000 0.000 0.194 39 E C 2.041 178.608 176.600 -0.056 0.000 0.994 39 E CA 1.319 57.681 56.400 -0.063 0.000 0.801 39 E CB -0.003 29.669 29.700 -0.046 0.000 0.743 39 E HN 0.453 nan 8.360 nan 0.000 0.453 40 R N 0.073 120.555 120.500 -0.030 0.000 2.120 40 R HA -0.044 4.296 4.340 0.000 0.000 0.234 40 R C 2.225 178.519 176.300 -0.010 0.000 1.123 40 R CA 0.948 57.038 56.100 -0.017 0.000 0.975 40 R CB -0.313 29.982 30.300 -0.007 0.000 0.866 40 R HN 0.064 nan 8.270 nan 0.000 0.446 41 V N 0.902 120.809 119.914 -0.012 0.000 2.323 41 V HA -0.184 3.937 4.120 0.000 0.000 0.244 41 V C 2.072 178.149 176.094 -0.028 0.000 1.041 41 V CA 1.257 63.559 62.300 0.003 0.000 1.025 41 V CB -0.347 31.483 31.823 0.012 0.000 0.656 41 V HN 0.186 nan 8.190 nan 0.000 0.451 42 L N 0.857 122.029 121.223 -0.085 0.000 2.079 42 L HA -0.110 4.230 4.340 0.000 0.000 0.210 42 L C 2.437 179.239 176.870 -0.114 0.000 1.081 42 L CA 2.246 56.992 54.840 -0.157 0.000 0.752 42 L CB -0.926 40.947 42.059 -0.310 0.000 0.896 42 L HN 0.279 nan 8.230 nan 0.000 0.433 43 A N -1.221 121.551 122.820 -0.079 0.000 2.125 43 A HA -0.123 4.197 4.320 0.000 0.000 0.219 43 A C 2.150 179.718 177.584 -0.028 0.000 1.156 43 A CA 1.371 53.377 52.037 -0.052 0.000 0.671 43 A CB -0.716 18.263 19.000 -0.036 0.000 0.794 43 A HN 0.493 nan 8.150 nan 0.000 0.459 44 L N -0.988 120.228 121.223 -0.013 0.000 2.395 44 L HA 0.082 4.423 4.340 0.000 0.000 0.218 44 L C 1.373 178.218 176.870 -0.041 0.000 1.130 44 L CA 0.214 55.060 54.840 0.010 0.000 0.826 44 L CB -0.359 41.746 42.059 0.078 0.000 0.941 44 L HN 0.374 nan 8.230 nan 0.000 0.451 45 A N 1.097 123.885 122.820 -0.054 0.000 2.302 45 A HA 0.364 4.684 4.320 0.000 0.000 0.295 45 A C -1.527 176.023 177.584 -0.056 0.000 1.235 45 A CA -1.136 50.861 52.037 -0.067 0.000 0.876 45 A CB 0.093 19.057 19.000 -0.060 0.000 1.133 45 A HN -0.030 nan 8.150 nan 0.000 0.533 46 P HA 0.062 nan 4.420 nan 0.000 0.245 46 P C 0.900 178.175 177.300 -0.041 0.000 1.203 46 P CA 0.705 63.779 63.100 -0.042 0.000 0.792 46 P CB 0.353 32.029 31.700 -0.039 0.000 0.997 47 G N 0.507 109.275 108.800 -0.054 0.000 2.588 47 G HA2 0.060 4.020 3.960 0.000 0.000 0.278 47 G HA3 0.060 4.020 3.960 0.000 0.000 0.278 47 G C -0.611 174.261 174.900 -0.047 0.000 1.307 47 G CA -0.468 44.594 45.100 -0.062 0.000 1.016 47 G HN 0.107 nan 8.290 nan 0.000 0.503 48 E N -0.148 120.019 120.200 -0.054 0.000 2.417 48 E HA 0.093 4.443 4.350 0.000 0.000 0.261 48 E C -0.359 176.230 176.600 -0.018 0.000 1.000 48 E CA 0.273 56.658 56.400 -0.025 0.000 0.919 48 E CB 0.225 29.913 29.700 -0.019 0.000 0.955 48 E HN 0.189 nan 8.360 nan 0.000 0.455 49 K N 3.585 124.010 120.400 0.042 0.000 2.293 49 K HA 0.330 4.650 4.320 0.000 0.000 0.267 49 K C -1.208 175.515 176.600 0.206 0.000 1.010 49 K CA -0.692 55.684 56.287 0.148 0.000 0.875 49 K CB 1.876 34.455 32.500 0.131 0.000 1.106 49 K HN 0.240 nan 8.250 nan 0.000 0.450 50 V N 4.105 124.076 119.914 0.095 0.000 2.409 50 V HA 0.114 4.234 4.120 0.000 0.000 0.291 50 V C -0.808 175.061 176.094 -0.375 0.000 1.020 50 V CA -1.020 61.227 62.300 -0.090 0.000 0.848 50 V CB 0.744 32.390 31.823 -0.296 0.000 0.990 50 V HN 0.619 nan 8.190 nan 0.000 0.430 51 Y N 5.626 125.598 120.300 -0.547 0.000 2.537 51 Y HA 0.427 4.977 4.550 0.000 0.000 0.339 51 Y C -0.148 175.473 175.900 -0.466 0.000 1.066 51 Y CA -0.095 57.476 58.100 -0.881 0.000 1.357 51 Y CB 0.823 39.004 38.460 -0.466 0.000 1.175 51 Y HN 0.371 nan 8.280 nan 0.000 0.525 52 V N 7.391 126.684 119.914 -1.035 0.000 2.380 52 V HA 0.695 4.815 4.120 0.000 0.000 0.272 52 V C 0.174 175.771 176.094 -0.828 0.000 1.011 52 V CA 0.118 61.977 62.300 -0.735 0.000 0.826 52 V CB 0.537 32.125 31.823 -0.392 0.000 1.040 52 V HN 1.043 nan 8.190 nan 0.000 0.441 53 G N 3.796 111.944 108.800 -1.087 0.000 2.634 53 G HA2 0.829 4.789 3.960 0.000 0.000 0.309 53 G HA3 0.829 4.789 3.960 0.000 0.000 0.309 53 G C -1.472 173.245 174.900 -0.305 0.000 1.299 53 G CA -0.474 44.249 45.100 -0.627 0.000 0.798 53 G HN 0.650 nan 8.290 nan 0.000 0.490 54 K N -1.166 119.203 120.400 -0.052 0.000 2.615 54 K HA 0.660 4.980 4.320 0.000 0.000 0.291 54 K C -1.780 174.855 176.600 0.059 0.000 1.017 54 K CA -0.907 55.393 56.287 0.023 0.000 0.882 54 K CB 2.284 34.757 32.500 -0.046 0.000 1.522 54 K HN 0.532 nan 8.250 nan 0.000 0.412 55 E N 1.547 121.773 120.200 0.043 0.000 2.216 55 E HA 0.125 4.475 4.350 0.000 0.000 0.260 55 E C -0.590 176.011 176.600 0.001 0.000 0.880 55 E CA -0.608 55.808 56.400 0.027 0.000 0.765 55 E CB 1.259 30.975 29.700 0.027 0.000 1.174 55 E HN 0.474 nan 8.360 nan 0.000 0.417 62 Q N 1.322 120.991 119.800 -0.219 0.000 2.354 62 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 62 Q C 1.404 177.042 176.000 -0.603 0.000 0.933 62 Q CA 1.920 57.494 55.803 -0.382 0.000 0.901 62 Q CB 0.295 28.814 28.738 -0.365 0.000 1.007 62 Q HN 0.582 nan 8.270 nan 0.000 0.495 63 E N -0.331 119.637 120.200 -0.385 0.000 2.152 63 E HA -0.215 4.135 4.350 0.000 0.000 0.192 63 E C 1.722 178.152 176.600 -0.283 0.000 0.983 63 E CA 1.041 57.244 56.400 -0.329 0.000 0.818 63 E CB -0.285 29.345 29.700 -0.118 0.000 0.758 63 E HN 0.503 nan 8.360 nan 0.000 0.467 64 E N 1.223 121.293 120.200 -0.218 0.000 2.051 64 E HA -0.184 4.166 4.350 0.000 0.000 0.192 64 E C 2.188 178.672 176.600 -0.193 0.000 0.991 64 E CA 1.206 57.509 56.400 -0.161 0.000 0.799 64 E CB -0.093 29.535 29.700 -0.121 0.000 0.748 64 E HN 0.368 nan 8.360 nan 0.000 0.449 65 I N 0.422 120.842 120.570 -0.250 0.000 2.208 65 I HA -0.315 3.855 4.170 0.000 0.000 0.245 65 I C 2.262 178.255 176.117 -0.207 0.000 1.097 65 I CA 1.531 62.691 61.300 -0.233 0.000 1.363 65 I CB -0.369 37.476 38.000 -0.259 0.000 1.051 65 I HN 0.282 nan 8.210 nan 0.000 0.413 66 H N -0.118 118.678 119.070 -0.456 0.000 2.321 66 H HA -0.113 4.443 4.556 0.000 0.000 0.300 66 H C 2.358 177.280 175.328 -0.676 0.000 1.087 66 H CA 0.624 56.158 56.048 -0.856 0.000 1.319 66 H CB 0.096 28.831 29.762 -1.711 0.000 1.379 66 H HN 0.134 nan 8.280 nan 0.000 0.501 67 R N 0.800 121.110 120.500 -0.316 0.000 2.096 67 R HA -0.099 4.241 4.340 0.000 0.000 0.235 67 R C 2.463 178.740 176.300 -0.038 0.000 1.127 67 R CA 0.644 56.684 56.100 -0.099 0.000 0.968 67 R CB -0.806 29.464 30.300 -0.049 0.000 0.861 67 R HN 0.384 nan 8.270 nan 0.000 0.440 68 L N 0.458 121.653 121.223 -0.046 0.000 2.046 68 L HA -0.157 4.183 4.340 0.000 0.000 0.208 68 L C 2.422 179.364 176.870 0.120 0.000 1.077 68 L CA 1.102 55.964 54.840 0.037 0.000 0.747 68 L CB -0.369 41.699 42.059 0.015 0.000 0.896 68 L HN 0.148 nan 8.230 nan 0.000 0.432 69 L N -0.927 120.324 121.223 0.047 0.000 2.046 69 L HA -0.257 4.083 4.340 0.000 0.000 0.208 69 L C 2.536 179.478 176.870 0.119 0.000 1.077 69 L CA 0.828 55.715 54.840 0.079 0.000 0.747 69 L CB -0.459 41.619 42.059 0.032 0.000 0.896 69 L HN 0.286 nan 8.230 nan 0.000 0.432 70 L N 0.092 121.381 121.223 0.110 0.000 2.056 70 L HA -0.186 4.154 4.340 0.000 0.000 0.207 70 L C 2.740 179.654 176.870 0.072 0.000 1.078 70 L CA 1.623 56.535 54.840 0.121 0.000 0.749 70 L CB -0.618 41.535 42.059 0.156 0.000 0.901 70 L HN 0.117 nan 8.230 nan 0.000 0.433 71 R N -1.690 118.829 120.500 0.032 0.000 2.073 71 R HA -0.183 4.157 4.340 0.000 0.000 0.234 71 R C 2.378 178.638 176.300 -0.067 0.000 1.134 71 R CA 1.650 57.719 56.100 -0.052 0.000 0.952 71 R CB -0.395 29.826 30.300 -0.131 0.000 0.850 71 R HN 0.534 nan 8.270 nan 0.000 0.433 72 H N -0.317 118.793 119.070 0.067 0.000 2.357 72 H HA -0.023 4.533 4.556 0.000 0.000 0.301 72 H C 1.986 177.428 175.328 0.189 0.000 1.082 72 H CA 1.455 57.585 56.048 0.137 0.000 1.342 72 H CB -0.149 29.663 29.762 0.084 0.000 1.389 72 H HN 0.399 nan 8.280 nan 0.000 0.511 73 A N 1.332 124.291 122.820 0.230 0.000 1.940 73 A HA -0.185 4.135 4.320 0.000 0.000 0.219 73 A C 2.436 180.100 177.584 0.133 0.000 1.176 73 A CA 1.329 53.472 52.037 0.177 0.000 0.631 73 A CB -0.410 18.667 19.000 0.129 0.000 0.814 73 A HN 0.303 nan 8.150 nan 0.000 0.446 74 R N -0.860 119.690 120.500 0.083 0.000 2.235 74 R HA 0.072 4.412 4.340 0.000 0.000 0.213 74 R C 1.786 178.076 176.300 -0.016 0.000 1.059 74 R CA 0.798 56.917 56.100 0.032 0.000 0.997 74 R CB -0.197 30.110 30.300 0.012 0.000 0.884 74 R HN 0.476 nan 8.270 nan 0.000 0.462 75 A N 0.118 122.908 122.820 -0.050 0.000 2.308 75 A HA 0.109 4.430 4.320 0.000 0.000 0.217 75 A C -0.202 177.047 177.584 -0.557 0.000 1.216 75 A CA 0.093 51.968 52.037 -0.271 0.000 0.864 75 A CB 0.095 18.890 19.000 -0.342 0.000 0.902 75 A HN 0.160 nan 8.150 nan 0.000 0.499 76 H N -2.465 116.613 119.070 0.015 0.000 2.985 76 H HA 0.227 4.783 4.556 0.000 0.000 0.360 76 H C -2.237 173.107 175.328 0.026 0.000 1.221 76 H CA -1.504 54.541 56.048 -0.006 0.000 1.121 76 H CB 1.262 30.995 29.762 -0.049 0.000 1.854 76 H HN -0.118 nan 8.280 nan 0.000 0.551 77 P HA -0.085 nan 4.420 nan 0.000 0.217 77 P C -0.320 177.176 177.300 0.326 0.000 1.150 77 P CA 1.393 64.612 63.100 0.200 0.000 0.832 77 P CB 0.298 32.127 31.700 0.214 0.000 0.787 78 F N -2.948 117.105 119.950 0.172 0.000 2.719 78 F HA 0.594 5.121 4.527 0.000 0.000 0.309 78 F C -1.667 174.226 175.800 0.155 0.000 1.138 78 F CA -1.788 56.321 58.000 0.181 0.000 0.943 78 F CB 0.860 40.036 39.000 0.293 0.000 1.304 78 F HN -0.240 nan 8.300 nan 0.000 0.445 79 V N -0.248 119.842 119.914 0.292 0.000 3.159 79 V HA 0.906 5.026 4.120 0.000 0.000 0.308 79 V C -1.882 174.409 176.094 0.329 0.000 1.190 79 V CA -1.113 61.240 62.300 0.088 0.000 1.037 79 V CB 1.461 33.293 31.823 0.015 0.000 1.060 79 V HN 0.961 nan 8.190 nan 0.000 0.437 80 V N 2.476 122.506 119.914 0.193 0.000 2.448 80 V HA 0.695 4.815 4.120 0.000 0.000 0.295 80 V C -0.202 175.965 176.094 0.122 0.000 1.025 80 V CA -0.482 61.950 62.300 0.220 0.000 0.859 80 V CB 1.670 33.596 31.823 0.172 0.000 0.988 80 V HN 1.040 nan 8.190 nan 0.000 0.431 81 R N 5.070 125.648 120.500 0.129 0.000 2.247 81 R HA 0.492 4.832 4.340 0.000 0.000 0.329 81 R C -1.387 174.969 176.300 0.093 0.000 1.014 81 R CA -0.586 55.562 56.100 0.079 0.000 0.907 81 R CB 0.556 30.896 30.300 0.066 0.000 1.146 81 R HN 0.545 nan 8.270 nan 0.000 0.499 82 L N 3.957 125.240 121.223 0.100 0.000 2.292 82 L HA 0.499 4.839 4.340 0.000 0.000 0.284 82 L C -0.654 176.283 176.870 0.111 0.000 1.065 82 L CA 0.340 55.247 54.840 0.112 0.000 0.806 82 L CB 0.774 42.912 42.059 0.131 0.000 1.175 82 L HN 0.646 nan 8.230 nan 0.000 0.431 83 K N 3.143 123.601 120.400 0.096 0.000 2.435 83 K HA 0.642 4.962 4.320 0.000 0.000 0.251 83 K C -0.320 176.335 176.600 0.091 0.000 0.954 83 K CA -0.933 55.409 56.287 0.091 0.000 0.820 83 K CB 1.591 34.136 32.500 0.076 0.000 1.292 83 K HN 0.748 nan 8.250 nan 0.000 0.436 84 G N 0.300 109.156 108.800 0.093 0.000 2.491 84 G HA2 0.374 4.334 3.960 0.000 0.000 0.242 84 G HA3 0.374 4.334 3.960 0.000 0.000 0.242 84 G C 0.691 175.641 174.900 0.084 0.000 1.266 84 G CA 0.578 45.728 45.100 0.084 0.000 0.844 84 G HN 0.774 nan 8.290 nan 0.000 0.571 85 G N 1.072 109.917 108.800 0.074 0.000 2.596 85 G HA2 -0.305 3.655 3.960 0.000 0.000 0.304 85 G HA3 -0.305 3.655 3.960 0.000 0.000 0.304 85 G C 0.243 175.190 174.900 0.079 0.000 1.189 85 G CA 0.649 45.796 45.100 0.077 0.000 0.986 85 G HN 0.990 nan 8.290 nan 0.000 0.548 86 D N 2.026 122.480 120.400 0.091 0.000 2.168 86 D HA 0.422 5.062 4.640 0.000 0.000 0.246 86 D C -0.806 175.540 176.300 0.076 0.000 1.050 86 D CA -1.297 52.750 54.000 0.078 0.000 0.857 86 D CB 2.131 42.978 40.800 0.078 0.000 1.169 86 D HN 0.132 nan 8.370 nan 0.000 0.453 87 P HA -0.074 nan 4.420 nan 0.000 0.223 87 P C 1.122 178.446 177.300 0.040 0.000 1.151 87 P CA 0.628 63.764 63.100 0.059 0.000 0.787 87 P CB 0.269 32.006 31.700 0.061 0.000 0.788 88 M N -0.221 119.394 119.600 0.026 0.000 2.495 88 M HA 0.125 4.605 4.480 0.000 0.000 0.237 88 M C 0.733 176.997 176.300 -0.061 0.000 1.131 88 M CA -0.128 55.168 55.300 -0.006 0.000 1.032 88 M CB -0.478 32.120 32.600 -0.003 0.000 1.513 88 M HN -0.173 nan 8.290 nan 0.000 0.488 89 V N -3.487 116.389 119.914 -0.064 0.000 2.638 89 V HA 0.587 4.707 4.120 0.000 0.000 0.306 89 V C -0.107 175.907 176.094 -0.133 0.000 1.052 89 V CA -1.047 61.102 62.300 -0.251 0.000 0.885 89 V CB 1.351 33.032 31.823 -0.237 0.000 0.999 89 V HN 0.375 nan 8.190 nan 0.000 0.424 90 F N 2.071 122.035 119.950 0.024 0.000 3.093 90 F HA -0.090 4.437 4.527 0.000 0.000 0.287 90 F C 1.308 177.118 175.800 0.017 0.000 0.882 90 F CA 1.157 59.166 58.000 0.015 0.000 1.063 90 F CB -1.650 37.357 39.000 0.012 0.000 1.097 90 F HN 1.023 nan 8.300 nan 0.000 0.604 91 G N -1.011 107.852 108.800 0.106 0.000 4.399 91 G HA2 0.390 4.350 3.960 0.000 0.000 0.268 91 G HA3 0.390 4.350 3.960 0.000 0.000 0.268 91 G C 0.671 175.600 174.900 0.048 0.000 1.038 91 G CA 0.103 45.254 45.100 0.084 0.000 0.811 91 G HN 0.288 nan 8.290 nan 0.000 0.408 92 R N -0.725 119.797 120.500 0.036 0.000 3.875 92 R HA -0.215 4.125 4.340 0.000 0.000 0.321 92 R C 1.748 178.080 176.300 0.053 0.000 1.196 92 R CA 0.592 56.714 56.100 0.037 0.000 0.868 92 R CB -1.852 28.465 30.300 0.029 0.000 1.333 92 R HN 0.476 nan 8.270 nan 0.000 0.522 93 G N 0.271 109.094 108.800 0.038 0.000 2.432 93 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 93 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 93 G C 1.455 176.379 174.900 0.040 0.000 1.135 93 G CA 0.957 46.082 45.100 0.041 0.000 0.767 93 G HN 0.477 nan 8.290 nan 0.000 0.550 94 G N 0.627 109.443 108.800 0.027 0.000 2.418 94 G HA2 -0.135 3.826 3.960 0.000 0.000 0.217 94 G HA3 -0.135 3.826 3.960 0.000 0.000 0.217 94 G C 1.603 176.533 174.900 0.049 0.000 1.158 94 G CA 1.051 46.167 45.100 0.026 0.000 0.771 94 G HN 0.530 nan 8.290 nan 0.000 0.545 95 E N 0.368 120.619 120.200 0.085 0.000 2.072 95 E HA -0.086 4.264 4.350 0.000 0.000 0.191 95 E C 2.445 179.104 176.600 0.098 0.000 0.985 95 E CA 0.975 57.463 56.400 0.146 0.000 0.801 95 E CB -0.081 29.755 29.700 0.226 0.000 0.750 95 E HN 0.572 nan 8.360 nan 0.000 0.452 96 E N 0.462 120.734 120.200 0.122 0.000 2.051 96 E HA -0.165 4.185 4.350 0.000 0.000 0.192 96 E C 2.256 178.843 176.600 -0.022 0.000 0.991 96 E CA 1.202 57.601 56.400 -0.001 0.000 0.799 96 E CB -0.012 29.735 29.700 0.078 0.000 0.748 96 E HN 0.060 nan 8.360 nan 0.000 0.449 97 V N 1.507 121.431 119.914 0.018 0.000 2.343 97 V HA -0.240 3.881 4.120 0.000 0.000 0.247 97 V C 2.297 178.400 176.094 0.014 0.000 1.051 97 V CA 1.328 63.638 62.300 0.017 0.000 1.036 97 V CB -0.409 31.422 31.823 0.014 0.000 0.654 97 V HN 0.217 nan 8.190 nan 0.000 0.451 98 L N -0.188 121.046 121.223 0.018 0.000 2.017 98 L HA -0.171 4.169 4.340 0.000 0.000 0.208 98 L C 2.194 179.078 176.870 0.024 0.000 1.073 98 L CA 2.128 56.980 54.840 0.020 0.000 0.745 98 L CB -0.981 41.101 42.059 0.039 0.000 0.894 98 L HN 0.364 nan 8.230 nan 0.000 0.432 99 F N -0.457 119.395 119.950 -0.164 0.000 2.095 99 F HA -0.256 4.271 4.527 0.000 0.000 0.298 99 F C 2.103 177.905 175.800 0.003 0.000 1.104 99 F CA 1.904 59.811 58.000 -0.155 0.000 1.232 99 F CB -0.300 38.315 39.000 -0.642 0.000 0.987 99 F HN 0.078 nan 8.300 nan 0.000 0.475 100 L N -0.245 121.048 121.223 0.117 0.000 2.017 100 L HA -0.238 4.102 4.340 0.000 0.000 0.208 100 L C 2.520 179.385 176.870 -0.009 0.000 1.073 100 L CA 1.178 56.060 54.840 0.070 0.000 0.745 100 L CB -0.811 41.301 42.059 0.087 0.000 0.894 100 L HN 0.225 nan 8.230 nan 0.000 0.432 101 L N -0.593 120.616 121.223 -0.023 0.000 2.046 101 L HA -0.210 4.130 4.340 0.000 0.000 0.208 101 L C 2.752 179.569 176.870 -0.089 0.000 1.077 101 L CA 1.276 56.089 54.840 -0.045 0.000 0.747 101 L CB -0.493 41.544 42.059 -0.037 0.000 0.896 101 L HN 0.217 nan 8.230 nan 0.000 0.432 102 R N -0.946 119.476 120.500 -0.130 0.000 2.193 102 R HA -0.137 4.203 4.340 0.000 0.000 0.229 102 R C 1.212 177.268 176.300 -0.406 0.000 1.110 102 R CA 0.915 56.870 56.100 -0.241 0.000 0.988 102 R CB -0.202 29.938 30.300 -0.266 0.000 0.871 102 R HN 0.432 nan 8.270 nan 0.000 0.458 103 H N -1.346 117.542 119.070 -0.305 0.000 2.505 103 H HA 0.227 4.783 4.556 0.000 0.000 0.289 103 H C 0.853 176.095 175.328 -0.144 0.000 1.052 103 H CA 0.456 56.346 56.048 -0.262 0.000 1.156 103 H CB 0.856 30.398 29.762 -0.367 0.000 1.507 103 H HN 0.346 nan 8.280 nan 0.000 0.548 104 G N 0.583 109.346 108.800 -0.062 0.000 2.179 104 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 104 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 104 G C -0.078 174.815 174.900 -0.012 0.000 1.010 104 G CA 0.456 45.533 45.100 -0.039 0.000 0.736 104 G HN 0.270 nan 8.290 nan 0.000 0.513 105 V N 1.423 121.338 119.914 0.001 0.000 2.406 105 V HA 0.406 4.526 4.120 0.000 0.000 0.272 105 V C -1.443 174.644 176.094 -0.012 0.000 1.043 105 V CA -1.591 60.716 62.300 0.011 0.000 0.915 105 V CB 1.566 33.411 31.823 0.037 0.000 0.988 105 V HN 0.124 nan 8.190 nan 0.000 0.466 106 P HA 0.266 nan 4.420 nan 0.000 0.271 106 P C -0.916 176.333 177.300 -0.085 0.000 1.216 106 P CA 0.049 63.116 63.100 -0.054 0.000 0.776 106 P CB 0.736 32.400 31.700 -0.059 0.000 0.881 107 V N 2.262 122.119 119.914 -0.096 0.000 2.789 107 V HA 0.455 4.575 4.120 0.000 0.000 0.311 107 V C -0.275 175.737 176.094 -0.138 0.000 1.073 107 V CA -0.577 61.654 62.300 -0.114 0.000 0.921 107 V CB 2.106 33.899 31.823 -0.049 0.000 1.009 107 V HN 0.507 nan 8.190 nan 0.000 0.426 108 E N 2.397 122.484 120.200 -0.190 0.000 2.224 108 E HA 0.646 4.996 4.350 0.000 0.000 0.265 108 E C -1.745 174.859 176.600 0.007 0.000 0.878 108 E CA -0.510 55.825 56.400 -0.108 0.000 0.759 108 E CB 2.278 31.876 29.700 -0.170 0.000 1.164 108 E HN 0.484 nan 8.360 nan 0.000 0.414 109 V N 4.302 124.236 119.914 0.033 0.000 2.439 109 V HA 0.296 4.416 4.120 0.000 0.000 0.282 109 V C -0.269 175.873 176.094 0.080 0.000 1.039 109 V CA -0.667 61.668 62.300 0.057 0.000 0.913 109 V CB 1.480 33.324 31.823 0.035 0.000 0.983 109 V HN 0.496 nan 8.190 nan 0.000 0.460 110 V N 7.235 127.205 119.914 0.094 0.000 2.326 110 V HA 0.334 4.454 4.120 0.000 0.000 0.281 110 V C -2.267 173.867 176.094 0.066 0.000 1.015 110 V CA -1.836 60.515 62.300 0.084 0.000 0.823 110 V CB 1.400 33.279 31.823 0.093 0.000 1.009 110 V HN 0.740 nan 8.190 nan 0.000 0.436 111 P HA 0.330 nan 4.420 nan 0.000 0.270 111 P C 0.302 177.633 177.300 0.052 0.000 1.227 111 P CA 0.391 63.521 63.100 0.051 0.000 0.788 111 P CB 0.720 32.446 31.700 0.044 0.000 0.926 112 G N -0.866 107.966 108.800 0.054 0.000 2.866 112 G HA2 0.464 4.424 3.960 0.000 0.000 0.289 112 G HA3 0.464 4.424 3.960 0.000 0.000 0.289 112 G C -1.391 173.540 174.900 0.052 0.000 1.396 112 G CA -0.591 44.541 45.100 0.053 0.000 0.848 112 G HN 0.324 nan 8.290 nan 0.000 0.515 113 V N 1.252 121.194 119.914 0.046 0.000 2.405 113 V HA 0.331 4.451 4.120 0.000 0.000 0.264 113 V C 1.143 177.267 176.094 0.051 0.000 1.048 113 V CA -0.131 62.194 62.300 0.042 0.000 0.966 113 V CB 0.640 32.480 31.823 0.028 0.000 1.015 113 V HN 0.811 nan 8.190 nan 0.000 0.477 114 T N 3.847 118.440 114.554 0.064 0.000 2.926 114 T HA 0.038 4.388 4.350 0.000 0.000 0.307 114 T C 1.481 176.216 174.700 0.060 0.000 1.059 114 T CA 0.201 62.352 62.100 0.084 0.000 1.122 114 T CB 0.919 69.862 68.868 0.124 0.000 0.972 114 T HN 0.762 nan 8.240 nan 0.000 0.545 115 S N 3.304 119.042 115.700 0.063 0.000 2.419 115 S HA -0.069 4.401 4.470 0.000 0.000 0.235 115 S C 1.990 176.591 174.600 0.002 0.000 1.019 115 S CA 0.953 59.170 58.200 0.028 0.000 0.982 115 S CB -0.414 62.801 63.200 0.025 0.000 0.789 115 S HN 0.682 nan 8.310 nan 0.000 0.490 116 L N 0.476 121.710 121.223 0.018 0.000 2.187 116 L HA -0.052 4.288 4.340 0.000 0.000 0.213 116 L C 1.486 178.308 176.870 -0.080 0.000 1.100 116 L CA 1.008 55.835 54.840 -0.022 0.000 0.765 116 L CB -0.412 41.680 42.059 0.055 0.000 0.904 116 L HN 0.302 nan 8.230 nan 0.000 0.437 117 L N -1.001 120.192 121.223 -0.050 0.000 2.769 117 L HA 0.217 4.557 4.340 0.000 0.000 0.240 117 L C 2.241 179.082 176.870 -0.048 0.000 1.163 117 L CA -0.195 54.602 54.840 -0.072 0.000 0.962 117 L CB -0.081 41.953 42.059 -0.043 0.000 1.258 117 L HN 0.082 nan 8.230 nan 0.000 0.513 118 A N 0.241 123.040 122.820 -0.036 0.000 2.015 118 A HA -0.156 4.164 4.320 0.000 0.000 0.219 118 A C 2.406 179.973 177.584 -0.028 0.000 1.163 118 A CA 1.703 53.727 52.037 -0.023 0.000 0.646 118 A CB -0.280 18.713 19.000 -0.011 0.000 0.806 118 A HN 0.478 nan 8.150 nan 0.000 0.448 119 S N -1.541 114.131 115.700 -0.046 0.000 2.561 119 S HA 0.317 4.787 4.470 0.000 0.000 0.225 119 S C 1.500 176.074 174.600 -0.044 0.000 0.977 119 S CA 1.056 59.229 58.200 -0.045 0.000 0.926 119 S CB -0.592 62.570 63.200 -0.064 0.000 0.769 119 S HN 1.861 nan 8.310 nan 0.000 0.533 120 G N 0.956 109.727 108.800 -0.048 0.000 2.187 120 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 120 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 120 G C -0.078 174.791 174.900 -0.053 0.000 1.000 120 G CA 0.713 45.788 45.100 -0.041 0.000 0.718 120 G HN 0.578 nan 8.290 nan 0.000 0.519 121 L N 0.916 122.091 121.223 -0.082 0.000 2.344 121 L HA 0.495 4.835 4.340 0.000 0.000 0.272 121 L C -1.462 175.337 176.870 -0.118 0.000 1.035 121 L CA -2.247 52.531 54.840 -0.103 0.000 0.807 121 L CB 1.277 43.254 42.059 -0.137 0.000 1.237 121 L HN -0.052 nan 8.230 nan 0.000 0.442 122 P HA 0.125 nan 4.420 nan 0.000 0.276 122 P C 0.261 177.495 177.300 -0.109 0.000 1.253 122 P CA -0.141 62.905 63.100 -0.090 0.000 0.766 122 P CB 1.067 32.724 31.700 -0.072 0.000 0.845 123 L N 1.936 123.074 121.223 -0.142 0.000 2.416 123 L HA 0.076 4.416 4.340 0.000 0.000 0.216 123 L C 1.276 178.134 176.870 -0.019 0.000 1.098 123 L CA 0.764 55.492 54.840 -0.188 0.000 0.840 123 L CB -0.315 41.421 42.059 -0.537 0.000 0.981 123 L HN 0.453 nan 8.230 nan 0.000 0.462 124 T N -2.959 111.624 114.554 0.047 0.000 2.863 124 T HA 0.598 4.948 4.350 0.000 0.000 0.285 124 T C -1.067 173.741 174.700 0.180 0.000 1.009 124 T CA -0.649 61.532 62.100 0.133 0.000 0.989 124 T CB 2.515 71.475 68.868 0.154 0.000 1.004 124 T HN 0.103 nan 8.240 nan 0.000 0.455 125 H N 0.346 119.447 119.070 0.052 0.000 3.123 125 H HA 0.395 4.952 4.556 0.000 0.000 0.346 125 H C -0.504 174.850 175.328 0.043 0.000 1.138 125 H CA -0.608 55.462 56.048 0.036 0.000 1.273 125 H CB 1.532 31.305 29.762 0.018 0.000 1.926 125 H HN 0.885 nan 8.280 nan 0.000 0.524 126 R N 2.268 122.463 120.500 -0.509 0.000 2.500 126 R HA 0.130 4.470 4.340 0.000 0.000 0.281 126 R C 0.994 177.159 176.300 -0.226 0.000 0.953 126 R CA 2.094 57.993 56.100 -0.335 0.000 1.108 126 R CB -0.337 29.745 30.300 -0.363 0.000 0.901 126 R HN 1.094 nan 8.270 nan 0.000 0.410 127 G N 3.158 111.900 108.800 -0.097 0.000 2.302 127 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 127 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 127 G C 0.598 175.506 174.900 0.013 0.000 0.995 127 G CA 0.635 45.710 45.100 -0.042 0.000 0.622 127 G HN 0.554 nan 8.290 nan 0.000 0.538 128 L N -0.751 120.507 121.223 0.058 0.000 2.433 128 L HA 0.672 5.012 4.340 0.000 0.000 0.200 128 L C 1.218 178.164 176.870 0.126 0.000 1.059 128 L CA 0.929 55.830 54.840 0.102 0.000 0.835 128 L CB 0.195 42.347 42.059 0.155 0.000 1.076 128 L HN 0.640 nan 8.230 nan 0.000 0.481 129 A N -0.625 122.291 122.820 0.161 0.000 2.465 129 A HA 0.461 4.781 4.320 0.000 0.000 0.292 129 A C -0.416 177.327 177.584 0.264 0.000 1.041 129 A CA -0.537 51.635 52.037 0.226 0.000 0.718 129 A CB 0.386 19.478 19.000 0.154 0.000 1.266 129 A HN 0.368 nan 8.150 nan 0.000 0.403 130 H N 1.507 120.609 119.070 0.054 0.000 2.549 130 H HA 0.489 5.045 4.556 0.000 0.000 0.279 130 H C 0.433 175.800 175.328 0.064 0.000 1.018 130 H CA 0.194 56.270 56.048 0.047 0.000 1.175 130 H CB 0.331 30.106 29.762 0.021 0.000 1.485 130 H HN 1.128 nan 8.280 nan 0.000 0.543 131 G N 0.297 109.047 108.800 -0.084 0.000 2.441 131 G HA2 0.415 4.375 3.960 0.000 0.000 0.294 131 G HA3 0.415 4.375 3.960 0.000 0.000 0.294 131 G C -1.887 173.055 174.900 0.069 0.000 1.393 131 G CA -0.636 44.421 45.100 -0.072 0.000 0.796 131 G HN 0.290 nan 8.290 nan 0.000 0.494 132 F N -1.786 118.126 119.950 -0.063 0.000 2.685 132 F HA 0.955 5.482 4.527 0.000 0.000 0.315 132 F C -0.299 175.506 175.800 0.009 0.000 1.126 132 F CA -1.241 56.740 58.000 -0.032 0.000 0.950 132 F CB 1.425 40.413 39.000 -0.020 0.000 1.360 132 F HN 1.156 nan 8.300 nan 0.000 0.469 133 A N 0.814 123.735 122.820 0.167 0.000 2.469 133 A HA 0.989 5.309 4.320 0.000 0.000 0.299 133 A C -1.521 176.211 177.584 0.245 0.000 1.098 133 A CA -0.494 51.627 52.037 0.140 0.000 0.737 133 A CB 1.340 20.515 19.000 0.293 0.000 1.312 133 A HN 1.924 nan 8.150 nan 0.000 0.414 134 A N 0.302 123.244 122.820 0.203 0.000 2.422 134 A HA 0.794 5.114 4.320 0.000 0.000 0.302 134 A C -1.081 176.518 177.584 0.026 0.000 1.041 134 A CA -0.524 51.605 52.037 0.154 0.000 0.708 134 A CB 1.454 20.674 19.000 0.367 0.000 1.257 134 A HN 2.132 nan 8.150 nan 0.000 0.414 135 V N 1.181 120.947 119.914 -0.247 0.000 3.188 135 V HA 0.840 4.960 4.120 0.000 0.000 0.305 135 V C -0.403 175.462 176.094 -0.382 0.000 1.232 135 V CA -0.118 61.982 62.300 -0.334 0.000 1.043 135 V CB 2.472 33.795 31.823 -0.833 0.000 1.068 135 V HN 1.314 nan 8.190 nan 0.000 0.439 136 S N 1.851 117.430 115.700 -0.202 0.000 2.501 136 S HA 0.620 5.090 4.470 0.000 0.000 0.301 136 S C 0.944 175.490 174.600 -0.089 0.000 1.096 136 S CA 0.183 58.255 58.200 -0.212 0.000 1.063 136 S CB 1.510 64.668 63.200 -0.070 0.000 1.042 136 S HN 1.352 nan 8.310 nan 0.000 0.494 137 G N 2.017 110.774 108.800 -0.071 0.000 2.712 137 G HA2 0.208 4.168 3.960 0.000 0.000 0.212 137 G HA3 0.208 4.168 3.960 0.000 0.000 0.212 137 G C -0.190 174.606 174.900 -0.173 0.000 1.142 137 G CA 0.268 45.341 45.100 -0.045 0.000 0.789 137 G HN 0.628 nan 8.290 nan 0.000 0.535 138 V N 1.652 121.485 119.914 -0.135 0.000 2.482 138 V HA 0.426 4.546 4.120 0.000 0.000 0.295 138 V C -0.020 176.032 176.094 -0.070 0.000 1.026 138 V CA -0.833 61.369 62.300 -0.164 0.000 0.856 138 V CB 1.577 33.319 31.823 -0.136 0.000 1.001 138 V HN 0.069 nan 8.190 nan 0.000 0.424 139 L N 1.996 123.179 121.223 -0.066 0.000 2.657 139 L HA 0.560 4.900 4.340 0.000 0.000 0.240 139 L C 0.431 177.299 176.870 -0.003 0.000 1.151 139 L CA -1.061 53.779 54.840 0.001 0.000 0.831 139 L CB 0.650 42.723 42.059 0.023 0.000 1.539 139 L HN 0.506 nan 8.230 nan 0.000 0.511 140 E N 0.719 120.928 120.200 0.016 0.000 2.493 140 E HA 0.247 4.597 4.350 0.000 0.000 0.255 140 E C 0.633 177.231 176.600 -0.004 0.000 0.999 140 E CA 1.144 57.547 56.400 0.006 0.000 0.934 140 E CB 0.046 29.754 29.700 0.013 0.000 0.940 140 E HN 0.742 nan 8.360 nan 0.000 0.473 141 G N 2.646 111.437 108.800 -0.016 0.000 2.132 141 G HA2 -0.189 3.771 3.960 0.000 0.000 0.234 141 G HA3 -0.189 3.771 3.960 0.000 0.000 0.234 141 G C 0.923 175.809 174.900 -0.024 0.000 0.989 141 G CA 0.136 45.226 45.100 -0.017 0.000 0.676 141 G HN 1.334 nan 8.290 nan 0.000 0.522 142 G N -1.374 107.400 108.800 -0.043 0.000 2.162 142 G HA2 0.162 4.122 3.960 0.000 0.000 0.260 142 G HA3 0.162 4.122 3.960 0.000 0.000 0.260 142 G C 1.510 176.345 174.900 -0.108 0.000 0.976 142 G CA 1.034 46.085 45.100 -0.082 0.000 0.655 142 G HN 2.153 nan 8.290 nan 0.000 0.533 143 G N -1.079 107.690 108.800 -0.052 0.000 2.636 143 G HA2 0.444 4.404 3.960 0.000 0.000 0.246 143 G HA3 0.444 4.404 3.960 0.000 0.000 0.246 143 G C -0.176 174.665 174.900 -0.099 0.000 1.216 143 G CA -0.393 44.704 45.100 -0.006 0.000 0.854 143 G HN 0.268 nan 8.290 nan 0.000 0.572 144 Y N 1.001 121.229 120.300 -0.120 0.000 2.320 144 Y HA 0.380 4.930 4.550 0.000 0.000 0.324 144 Y C -1.249 174.664 175.900 0.023 0.000 1.190 144 Y CA -1.582 56.400 58.100 -0.197 0.000 1.215 144 Y CB 1.558 39.727 38.460 -0.485 0.000 1.221 144 Y HN 0.340 nan 8.280 nan 0.000 0.486 145 P HA 0.075 nan 4.420 nan 0.000 0.288 145 P C -1.088 176.447 177.300 0.392 0.000 1.267 145 P CA -0.485 62.781 63.100 0.276 0.000 0.815 145 P CB 1.369 33.181 31.700 0.187 0.000 0.989 146 D N 2.708 123.291 120.400 0.305 0.000 2.374 146 D HA 0.058 4.699 4.640 0.000 0.000 0.240 146 D C 0.858 177.342 176.300 0.306 0.000 1.229 146 D CA -0.103 54.061 54.000 0.273 0.000 0.895 146 D CB -0.067 40.853 40.800 0.201 0.000 1.046 146 D HN 0.226 nan 8.370 nan 0.000 0.498 147 L N 3.459 124.843 121.223 0.268 0.000 2.554 147 L HA 0.090 4.430 4.340 0.000 0.000 0.226 147 L C 2.429 179.443 176.870 0.239 0.000 1.137 147 L CA -0.067 54.948 54.840 0.292 0.000 0.863 147 L CB -0.236 41.915 42.059 0.153 0.000 0.985 147 L HN 0.415 nan 8.230 nan 0.000 0.451 148 R N 1.354 121.933 120.500 0.132 0.000 2.119 148 R HA -0.193 4.147 4.340 0.000 0.000 0.246 148 R C -0.468 175.818 176.300 -0.023 0.000 1.146 148 R CA 1.893 58.019 56.100 0.045 0.000 0.962 148 R CB -1.030 29.283 30.300 0.022 0.000 0.863 148 R HN 0.250 nan 8.270 nan 0.000 0.442 149 P HA -0.079 nan 4.420 nan 0.000 0.223 149 P C 0.250 177.237 177.300 -0.521 0.000 1.151 149 P CA 1.216 64.081 63.100 -0.391 0.000 0.787 149 P CB 0.075 31.398 31.700 -0.628 0.000 0.788 150 F N -1.606 118.338 119.950 -0.010 0.000 2.717 150 F HA 0.369 4.896 4.527 0.000 0.000 0.297 150 F C 2.258 178.035 175.800 -0.038 0.000 1.113 150 F CA 0.081 58.067 58.000 -0.023 0.000 1.319 150 F CB -1.124 37.867 39.000 -0.014 0.000 1.097 150 F HN -0.196 nan 8.300 nan 0.000 0.595 151 A N 0.698 123.591 122.820 0.122 0.000 1.958 151 A HA -0.189 4.131 4.320 0.000 0.000 0.221 151 A C 2.061 179.657 177.584 0.020 0.000 1.178 151 A CA 1.641 53.709 52.037 0.051 0.000 0.642 151 A CB -0.345 18.668 19.000 0.021 0.000 0.816 151 A HN 0.176 nan 8.150 nan 0.000 0.453 152 R N -0.822 119.686 120.500 0.013 0.000 2.432 152 R HA 0.249 4.589 4.340 0.000 0.000 0.260 152 R C -0.186 176.122 176.300 0.013 0.000 0.935 152 R CA -0.137 55.967 56.100 0.007 0.000 1.080 152 R CB -0.629 29.672 30.300 0.000 0.000 1.155 152 R HN 0.320 nan 8.270 nan 0.000 0.531 153 V N 3.322 123.247 119.914 0.019 0.000 2.585 153 V HA 0.021 4.141 4.120 0.000 0.000 0.296 153 V C -1.132 174.977 176.094 0.026 0.000 1.035 153 V CA -0.797 61.512 62.300 0.015 0.000 1.084 153 V CB 1.159 33.002 31.823 0.035 0.000 0.953 153 V HN 0.040 nan 8.190 nan 0.000 0.483 154 P HA -0.117 nan 4.420 nan 0.000 0.217 154 P C 0.454 177.781 177.300 0.044 0.000 1.158 154 P CA 1.380 64.518 63.100 0.063 0.000 0.887 154 P CB 0.096 31.869 31.700 0.122 0.000 0.792 155 T N 0.195 114.783 114.554 0.057 0.000 2.809 155 T HA 0.524 4.874 4.350 0.000 0.000 0.284 155 T C -0.824 173.909 174.700 0.055 0.000 0.992 155 T CA -0.459 61.666 62.100 0.042 0.000 0.957 155 T CB 0.997 69.907 68.868 0.071 0.000 0.942 155 T HN -0.222 nan 8.240 nan 0.000 0.439 156 L N 4.892 126.093 121.223 -0.038 0.000 2.365 156 L HA 0.826 5.166 4.340 0.000 0.000 0.273 156 L C -1.255 175.516 176.870 -0.164 0.000 1.000 156 L CA -0.583 54.218 54.840 -0.065 0.000 0.819 156 L CB 1.664 43.645 42.059 -0.131 0.000 1.284 156 L HN 0.430 nan 8.230 nan 0.000 0.418 157 V N 5.377 125.224 119.914 -0.111 0.000 2.495 157 V HA 0.585 4.705 4.120 0.000 0.000 0.298 157 V C -0.606 175.352 176.094 -0.226 0.000 1.031 157 V CA -0.696 61.501 62.300 -0.172 0.000 0.871 157 V CB 1.878 33.648 31.823 -0.089 0.000 0.988 157 V HN 0.527 nan 8.190 nan 0.000 0.432 158 V N 6.262 126.019 119.914 -0.262 0.000 2.409 158 V HA 0.502 4.622 4.120 0.000 0.000 0.291 158 V C -0.142 175.877 176.094 -0.124 0.000 1.020 158 V CA -0.448 61.721 62.300 -0.218 0.000 0.848 158 V CB 1.625 33.326 31.823 -0.202 0.000 0.990 158 V HN 0.633 nan 8.190 nan 0.000 0.430 159 L N 4.918 125.981 121.223 -0.266 0.000 2.344 159 L HA 0.532 4.872 4.340 0.000 0.000 0.272 159 L C 0.600 177.388 176.870 -0.137 0.000 1.035 159 L CA -0.863 53.834 54.840 -0.238 0.000 0.807 159 L CB 1.299 43.070 42.059 -0.479 0.000 1.237 159 L HN 0.562 nan 8.230 nan 0.000 0.442 160 M N 1.311 120.875 119.600 -0.061 0.000 2.393 160 M HA -0.181 4.299 4.480 0.000 0.000 0.201 160 M C 0.745 177.056 176.300 0.019 0.000 0.403 160 M CA 0.849 56.132 55.300 -0.028 0.000 0.471 160 M CB -2.330 30.234 32.600 -0.061 0.000 1.669 160 M HN 0.933 nan 8.290 nan 0.000 0.864 161 G N -1.550 107.322 108.800 0.120 0.000 3.324 161 G HA2 0.359 4.319 3.960 0.000 0.000 0.251 161 G HA3 0.359 4.319 3.960 0.000 0.000 0.251 161 G C 1.083 176.117 174.900 0.224 0.000 1.072 161 G CA 0.394 45.641 45.100 0.245 0.000 0.787 161 G HN 0.382 nan 8.290 nan 0.000 0.537 162 V N 1.572 121.551 119.914 0.108 0.000 2.270 162 V HA -0.037 4.083 4.120 0.000 0.000 0.245 162 V C 3.106 179.175 176.094 -0.043 0.000 1.043 162 V CA 2.285 64.576 62.300 -0.016 0.000 1.014 162 V CB -0.977 30.808 31.823 -0.065 0.000 0.645 162 V HN 0.343 nan 8.190 nan 0.000 0.447 163 G N 0.271 109.057 108.800 -0.023 0.000 2.469 163 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 163 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 163 G C 1.501 176.410 174.900 0.015 0.000 1.150 163 G CA 0.689 45.774 45.100 -0.025 0.000 0.763 163 G HN 0.512 nan 8.290 nan 0.000 0.561 164 R N 0.264 120.797 120.500 0.054 0.000 2.586 164 R HA 0.203 4.543 4.340 0.000 0.000 0.306 164 R C 2.165 178.636 176.300 0.286 0.000 1.079 164 R CA -0.120 56.073 56.100 0.155 0.000 1.083 164 R CB 0.227 30.572 30.300 0.075 0.000 1.306 164 R HN 0.500 nan 8.270 nan 0.000 0.567 165 R N -0.426 120.182 120.500 0.180 0.000 2.127 165 R HA -0.079 4.261 4.340 0.000 0.000 0.238 165 R C 1.308 177.767 176.300 0.265 0.000 1.134 165 R CA 1.373 57.586 56.100 0.187 0.000 0.975 165 R CB -0.611 29.589 30.300 -0.168 0.000 0.865 165 R HN -0.004 nan 8.270 nan 0.000 0.447 166 V N 0.364 120.402 119.914 0.206 0.000 2.323 166 V HA -0.184 3.936 4.120 0.000 0.000 0.244 166 V C 2.155 178.419 176.094 0.283 0.000 1.041 166 V CA 1.781 64.202 62.300 0.202 0.000 1.025 166 V CB -0.750 31.156 31.823 0.138 0.000 0.656 166 V HN 0.479 nan 8.190 nan 0.000 0.451 167 W N 0.655 122.048 121.300 0.154 0.000 2.358 167 W HA -0.177 4.483 4.660 0.000 0.000 0.303 167 W C 2.170 178.803 176.519 0.191 0.000 1.208 167 W CA 1.816 59.258 57.345 0.161 0.000 1.274 167 W CB -0.158 29.433 29.460 0.217 0.000 1.138 167 W HN 0.177 nan 8.180 nan 0.000 0.515 168 I N 0.612 121.542 120.570 0.600 0.000 2.142 168 I HA -0.319 3.851 4.170 0.000 0.000 0.240 168 I C 2.670 178.902 176.117 0.191 0.000 1.078 168 I CA 1.565 63.116 61.300 0.419 0.000 1.343 168 I CB -1.173 37.170 38.000 0.570 0.000 1.046 168 I HN 0.088 nan 8.210 nan 0.000 0.405 169 A N 0.819 123.840 122.820 0.334 0.000 1.908 169 A HA -0.250 4.070 4.320 0.000 0.000 0.218 169 A C 2.319 179.947 177.584 0.072 0.000 1.181 169 A CA 1.832 54.021 52.037 0.252 0.000 0.627 169 A CB -0.518 18.685 19.000 0.339 0.000 0.818 169 A HN 0.335 nan 8.150 nan 0.000 0.445 170 K N -0.690 119.719 120.400 0.015 0.000 2.057 170 K HA -0.129 4.191 4.320 0.000 0.000 0.207 170 K C 2.051 178.546 176.600 -0.175 0.000 1.049 170 K CA 1.305 57.547 56.287 -0.074 0.000 0.931 170 K CB -0.129 32.315 32.500 -0.093 0.000 0.714 170 K HN 0.379 nan 8.250 nan 0.000 0.440 171 E N 1.045 121.044 120.200 -0.335 0.000 2.077 171 E HA -0.155 4.195 4.350 0.000 0.000 0.193 171 E C 2.090 178.578 176.600 -0.186 0.000 0.989 171 E CA 1.022 57.188 56.400 -0.391 0.000 0.800 171 E CB -0.159 29.133 29.700 -0.681 0.000 0.746 171 E HN 0.291 nan 8.360 nan 0.000 0.452 172 L N 0.376 121.527 121.223 -0.119 0.000 2.083 172 L HA -0.179 4.161 4.340 0.000 0.000 0.209 172 L C 2.550 179.393 176.870 -0.045 0.000 1.083 172 L CA 0.763 55.565 54.840 -0.063 0.000 0.752 172 L CB -0.369 41.657 42.059 -0.055 0.000 0.899 172 L HN 0.116 nan 8.230 nan 0.000 0.433 173 L N -0.744 120.456 121.223 -0.039 0.000 2.109 173 L HA -0.168 4.172 4.340 0.000 0.000 0.207 173 L C 2.784 179.632 176.870 -0.036 0.000 1.086 173 L CA 0.989 55.816 54.840 -0.023 0.000 0.760 173 L CB -0.506 41.548 42.059 -0.008 0.000 0.910 173 L HN 0.243 nan 8.230 nan 0.000 0.437 174 R N 0.884 121.346 120.500 -0.062 0.000 2.120 174 R HA -0.128 4.212 4.340 0.000 0.000 0.234 174 R C 1.922 178.193 176.300 -0.048 0.000 1.123 174 R CA 1.196 57.259 56.100 -0.062 0.000 0.975 174 R CB -0.108 30.134 30.300 -0.097 0.000 0.866 174 R HN 0.339 nan 8.270 nan 0.000 0.446 175 L N -0.345 120.848 121.223 -0.050 0.000 2.612 175 L HA 0.202 4.542 4.340 0.000 0.000 0.230 175 L C 1.096 177.954 176.870 -0.020 0.000 1.140 175 L CA 0.566 55.386 54.840 -0.032 0.000 0.896 175 L CB 0.561 42.603 42.059 -0.028 0.000 1.065 175 L HN 0.637 nan 8.230 nan 0.000 0.447 176 G N -0.021 108.768 108.800 -0.018 0.000 2.195 176 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 176 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 176 G C 0.456 175.352 174.900 -0.006 0.000 0.990 176 G CA -0.381 44.713 45.100 -0.010 0.000 0.639 176 G HN 0.302 nan 8.290 nan 0.000 0.514 177 R N 1.087 121.581 120.500 -0.009 0.000 2.590 177 R HA 0.341 4.681 4.340 0.000 0.000 0.274 177 R C -0.049 176.253 176.300 0.003 0.000 1.061 177 R CA -0.080 56.017 56.100 -0.006 0.000 1.081 177 R CB 0.249 30.539 30.300 -0.017 0.000 0.984 177 R HN 0.194 nan 8.270 nan 0.000 0.448 178 D N 4.743 125.148 120.400 0.008 0.000 2.451 178 D HA -0.012 4.628 4.640 0.000 0.000 0.254 178 D C -1.700 174.615 176.300 0.026 0.000 1.204 178 D CA -1.496 52.514 54.000 0.017 0.000 0.896 178 D CB 1.252 42.064 40.800 0.019 0.000 1.136 178 D HN 0.283 nan 8.370 nan 0.000 0.499 179 P HA -0.088 nan 4.420 nan 0.000 0.220 179 P C 0.744 178.075 177.300 0.051 0.000 1.148 179 P CA 1.040 64.165 63.100 0.041 0.000 0.803 179 P CB 0.201 31.921 31.700 0.033 0.000 0.782 180 R N -0.320 120.207 120.500 0.045 0.000 2.317 180 R HA 0.094 4.434 4.340 0.000 0.000 0.208 180 R C 0.803 177.138 176.300 0.057 0.000 0.914 180 R CA -0.078 56.052 56.100 0.051 0.000 1.060 180 R CB -0.269 30.056 30.300 0.042 0.000 1.015 180 R HN 0.368 nan 8.270 nan 0.000 0.498 181 E N 3.011 123.243 120.200 0.053 0.000 2.465 181 E HA 0.025 4.375 4.350 0.000 0.000 0.260 181 E C -2.255 174.387 176.600 0.069 0.000 0.980 181 E CA -1.818 54.611 56.400 0.049 0.000 0.927 181 E CB 0.637 30.355 29.700 0.029 0.000 0.934 181 E HN -0.105 nan 8.360 nan 0.000 0.459 182 P HA 0.066 nan 4.420 nan 0.000 0.275 182 P C -0.967 176.377 177.300 0.073 0.000 1.227 182 P CA -0.074 63.079 63.100 0.089 0.000 0.781 182 P CB 1.268 33.017 31.700 0.082 0.000 0.906 183 T N 0.581 115.204 114.554 0.114 0.000 2.865 183 T HA 0.778 5.128 4.350 0.000 0.000 0.294 183 T C -1.441 173.291 174.700 0.053 0.000 1.119 183 T CA -0.815 61.344 62.100 0.099 0.000 1.007 183 T CB 1.138 70.183 68.868 0.296 0.000 1.225 183 T HN 0.253 nan 8.240 nan 0.000 0.515 184 L N 0.660 121.859 121.223 -0.040 0.000 2.482 184 L HA 0.798 5.138 4.340 0.000 0.000 0.263 184 L C -2.171 174.574 176.870 -0.209 0.000 0.957 184 L CA -0.778 53.971 54.840 -0.152 0.000 0.836 184 L CB 1.747 43.670 42.059 -0.227 0.000 1.324 184 L HN 0.803 nan 8.230 nan 0.000 0.406 185 F N 4.303 124.192 119.950 -0.102 0.000 2.444 185 F HA 0.631 5.158 4.527 0.000 0.000 0.342 185 F C -0.059 175.684 175.800 -0.096 0.000 1.121 185 F CA -0.673 57.266 58.000 -0.102 0.000 0.997 185 F CB 2.127 41.002 39.000 -0.208 0.000 1.130 185 F HN 0.135 nan 8.300 nan 0.000 0.454 186 V N 3.249 123.218 119.914 0.092 0.000 2.257 186 V HA 0.183 4.303 4.120 0.000 0.000 0.269 186 V C 0.030 176.157 176.094 0.054 0.000 1.040 186 V CA -0.851 61.473 62.300 0.040 0.000 0.813 186 V CB 0.770 32.595 31.823 0.003 0.000 1.065 186 V HN 0.716 nan 8.190 nan 0.000 0.457 187 E N 4.301 124.529 120.200 0.047 0.000 2.384 187 E HA 0.226 4.576 4.350 0.000 0.000 0.266 187 E C 0.243 176.852 176.600 0.014 0.000 1.012 187 E CA -0.442 55.973 56.400 0.024 0.000 0.901 187 E CB 0.336 30.036 29.700 -0.001 0.000 0.967 187 E HN 0.488 nan 8.360 nan 0.000 0.435 188 R N 1.018 121.523 120.500 0.009 0.000 3.109 188 R HA -0.230 4.110 4.340 0.000 0.000 0.241 188 R C -0.455 175.849 176.300 0.008 0.000 0.882 188 R CA 0.336 56.439 56.100 0.006 0.000 0.604 188 R CB -2.079 28.221 30.300 -0.000 0.000 1.040 188 R HN 0.497 nan 8.270 nan 0.000 0.480 189 A N 0.620 123.446 122.820 0.010 0.000 2.483 189 A HA 0.269 4.589 4.320 0.000 0.000 0.238 189 A C 1.308 178.895 177.584 0.005 0.000 1.070 189 A CA 0.879 52.920 52.037 0.007 0.000 0.770 189 A CB 0.699 19.701 19.000 0.003 0.000 1.008 189 A HN 0.706 nan 8.150 nan 0.000 0.497 190 S N -0.837 114.865 115.700 0.004 0.000 3.586 190 S HA -0.158 4.312 4.470 0.000 0.000 0.309 190 S C 0.322 174.924 174.600 0.003 0.000 1.195 190 S CA 1.686 59.888 58.200 0.003 0.000 0.895 190 S CB -1.949 61.254 63.200 0.005 0.000 0.983 190 S HN 2.470 nan 8.310 nan 0.000 0.563 191 T N -2.879 111.677 114.554 0.003 0.000 2.865 191 T HA 0.730 5.080 4.350 0.000 0.000 0.294 191 T C -2.386 172.315 174.700 0.001 0.000 1.119 191 T CA -1.049 61.051 62.100 0.001 0.000 1.007 191 T CB 1.650 70.519 68.868 0.001 0.000 1.225 191 T HN -0.143 nan 8.240 nan 0.000 0.515 192 P HA 0.135 nan 4.420 nan 0.000 0.223 192 P C 0.767 178.068 177.300 0.001 0.000 1.151 192 P CA 0.735 63.835 63.100 0.000 0.000 0.787 192 P CB 0.089 31.788 31.700 -0.002 0.000 0.788 193 K N 0.154 120.554 120.400 -0.000 0.000 2.504 193 K HA 0.035 4.355 4.320 0.000 0.000 0.199 193 K C 0.433 177.034 176.600 0.002 0.000 1.028 193 K CA -0.085 56.202 56.287 -0.000 0.000 1.164 193 K CB -0.128 32.370 32.500 -0.004 0.000 0.877 193 K HN 0.288 nan 8.250 nan 0.000 0.508 194 E N 2.140 122.344 120.200 0.006 0.000 2.366 194 E HA -0.001 4.350 4.350 0.000 0.000 0.266 194 E C -0.627 175.982 176.600 0.015 0.000 1.015 194 E CA 0.027 56.433 56.400 0.010 0.000 0.906 194 E CB 0.585 30.292 29.700 0.011 0.000 0.979 194 E HN 0.070 nan 8.360 nan 0.000 0.443 195 R N 3.950 124.459 120.500 0.016 0.000 2.686 195 R HA 0.397 4.737 4.340 0.000 0.000 0.283 195 R C -0.965 175.352 176.300 0.029 0.000 0.978 195 R CA -0.763 55.350 56.100 0.022 0.000 0.897 195 R CB 1.248 31.554 30.300 0.011 0.000 1.192 195 R HN 0.538 nan 8.270 nan 0.000 0.457 196 R N 2.428 122.955 120.500 0.044 0.000 2.445 196 R HA 0.466 4.806 4.340 0.000 0.000 0.308 196 R C -1.071 175.252 176.300 0.038 0.000 0.961 196 R CA -0.804 55.311 56.100 0.026 0.000 0.862 196 R CB 2.278 32.599 30.300 0.035 0.000 1.144 196 R HN 0.237 nan 8.270 nan 0.000 0.447 197 V N 3.731 123.647 119.914 0.003 0.000 2.540 197 V HA 0.328 4.448 4.120 0.000 0.000 0.302 197 V C -0.122 175.976 176.094 0.007 0.000 1.035 197 V CA -0.846 61.492 62.300 0.064 0.000 0.873 197 V CB 1.664 33.515 31.823 0.046 0.000 0.992 197 V HN 0.730 nan 8.190 nan 0.000 0.428 198 H N 2.736 121.900 119.070 0.156 0.000 2.533 198 H HA 0.889 5.445 4.556 0.000 0.000 0.343 198 H C -0.085 175.339 175.328 0.160 0.000 1.160 198 H CA -0.250 55.899 56.048 0.168 0.000 1.218 198 H CB 2.347 32.210 29.762 0.168 0.000 1.566 198 H HN 0.867 nan 8.280 nan 0.000 0.522 199 A N 2.290 125.276 122.820 0.276 0.000 2.581 199 A HA 0.328 4.648 4.320 0.000 0.000 0.294 199 A C -0.927 176.780 177.584 0.205 0.000 1.035 199 A CA -0.876 51.292 52.037 0.218 0.000 0.684 199 A CB 1.279 20.408 19.000 0.216 0.000 1.282 199 A HN 0.684 nan 8.150 nan 0.000 0.417 200 R N 0.709 121.308 120.500 0.165 0.000 2.500 200 R HA 0.375 4.716 4.340 0.000 0.000 0.275 200 R C 1.161 177.564 176.300 0.172 0.000 1.051 200 R CA -0.789 55.399 56.100 0.146 0.000 1.088 200 R CB 0.562 30.927 30.300 0.108 0.000 1.063 200 R HN 0.722 nan 8.270 nan 0.000 0.511 201 L N 2.412 123.734 121.223 0.165 0.000 2.064 201 L HA -0.266 4.074 4.340 0.000 0.000 0.216 201 L C 1.735 178.704 176.870 0.166 0.000 1.077 201 L CA 1.931 56.888 54.840 0.194 0.000 0.766 201 L CB -0.481 41.654 42.059 0.126 0.000 0.890 201 L HN 0.681 nan 8.230 nan 0.000 0.435 202 E N -0.552 119.718 120.200 0.116 0.000 2.049 202 E HA -0.293 4.057 4.350 0.000 0.000 0.198 202 E C 2.001 178.655 176.600 0.091 0.000 1.007 202 E CA 1.896 58.350 56.400 0.090 0.000 0.809 202 E CB -0.218 29.523 29.700 0.069 0.000 0.749 202 E HN 0.669 nan 8.360 nan 0.000 0.450 203 E N 0.223 120.482 120.200 0.098 0.000 2.118 203 E HA -0.169 4.181 4.350 0.000 0.000 0.195 203 E C 2.202 178.849 176.600 0.079 0.000 0.992 203 E CA 1.173 57.621 56.400 0.080 0.000 0.804 203 E CB 0.020 29.770 29.700 0.083 0.000 0.741 203 E HN 0.096 nan 8.360 nan 0.000 0.458 204 V N 1.395 121.384 119.914 0.125 0.000 2.307 204 V HA -0.235 3.885 4.120 0.000 0.000 0.245 204 V C 2.380 178.540 176.094 0.109 0.000 1.045 204 V CA 1.757 64.126 62.300 0.116 0.000 1.024 204 V CB -0.767 31.199 31.823 0.237 0.000 0.651 204 V HN 0.315 nan 8.190 nan 0.000 0.449 205 A N -0.194 122.706 122.820 0.133 0.000 1.978 205 A HA -0.253 4.067 4.320 0.000 0.000 0.220 205 A C 2.058 179.685 177.584 0.072 0.000 1.170 205 A CA 1.930 54.031 52.037 0.106 0.000 0.636 205 A CB -0.474 18.579 19.000 0.088 0.000 0.810 205 A HN 0.663 nan 8.150 nan 0.000 0.448 206 E N -1.573 118.663 120.200 0.059 0.000 2.502 206 E HA 0.257 4.607 4.350 0.000 0.000 0.194 206 E C 1.107 177.724 176.600 0.029 0.000 1.062 206 E CA 0.239 56.663 56.400 0.041 0.000 0.867 206 E CB -0.140 29.582 29.700 0.037 0.000 0.888 206 E HN 0.747 nan 8.360 nan 0.000 0.510 207 G N 2.009 110.823 108.800 0.024 0.000 2.143 207 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 207 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 207 G C 0.854 175.744 174.900 -0.018 0.000 0.991 207 G CA 0.312 45.412 45.100 -0.000 0.000 0.689 207 G HN 0.101 nan 8.290 nan 0.000 0.522 208 K N -0.306 120.089 120.400 -0.008 0.000 2.444 208 K HA 0.301 4.621 4.320 0.000 0.000 0.193 208 K C 0.770 177.349 176.600 -0.036 0.000 1.024 208 K CA 0.331 56.611 56.287 -0.012 0.000 1.077 208 K CB 0.751 33.257 32.500 0.010 0.000 0.833 208 K HN 0.403 nan 8.250 nan 0.000 0.517 209 V N 1.443 121.310 119.914 -0.077 0.000 2.495 209 V HA 0.219 4.339 4.120 0.000 0.000 0.298 209 V C -0.451 175.505 176.094 -0.230 0.000 1.031 209 V CA -1.030 61.182 62.300 -0.146 0.000 0.871 209 V CB 2.081 33.794 31.823 -0.183 0.000 0.988 209 V HN 0.028 nan 8.190 nan 0.000 0.432 210 E N 3.900 123.969 120.200 -0.218 0.000 2.129 210 E HA 0.679 5.029 4.350 0.000 0.000 0.268 210 E C -1.473 174.953 176.600 -0.290 0.000 0.900 210 E CA -0.298 55.970 56.400 -0.221 0.000 0.755 210 E CB 1.595 31.216 29.700 -0.132 0.000 1.117 210 E HN 0.439 nan 8.360 nan 0.000 0.410 211 V N 5.025 124.724 119.914 -0.359 0.000 2.851 211 V HA 0.540 4.660 4.120 0.000 0.000 0.307 211 V C -0.494 175.444 176.094 -0.260 0.000 1.129 211 V CA -1.036 61.039 62.300 -0.374 0.000 0.932 211 V CB 2.019 33.410 31.823 -0.720 0.000 1.024 211 V HN 0.575 nan 8.190 nan 0.000 0.426 212 R N 3.899 124.299 120.500 -0.167 0.000 2.532 212 R HA 0.588 4.928 4.340 0.000 0.000 0.295 212 R C -2.667 173.581 176.300 -0.087 0.000 0.968 212 R CA -2.210 53.822 56.100 -0.113 0.000 0.916 212 R CB 2.577 32.829 30.300 -0.079 0.000 1.124 212 R HN 0.460 nan 8.270 nan 0.000 0.463 213 P HA 0.218 nan 4.420 nan 0.000 0.274 213 P C -2.378 174.907 177.300 -0.024 0.000 1.237 213 P CA -1.039 62.039 63.100 -0.037 0.000 0.793 213 P CB 0.160 31.841 31.700 -0.033 0.000 0.977 214 P HA 0.539 nan 4.420 nan 0.000 0.282 214 P C -1.359 175.951 177.300 0.016 0.000 1.259 214 P CA -0.540 62.562 63.100 0.003 0.000 0.826 214 P CB 1.262 32.966 31.700 0.007 0.000 1.064 215 A N 1.316 124.162 122.820 0.044 0.000 2.589 215 A HA 0.532 4.852 4.320 0.000 0.000 0.296 215 A C -1.674 175.974 177.584 0.107 0.000 1.062 215 A CA -0.659 51.429 52.037 0.084 0.000 0.686 215 A CB 1.168 20.248 19.000 0.134 0.000 1.282 215 A HN 0.520 nan 8.150 nan 0.000 0.404 216 L N 1.434 122.709 121.223 0.085 0.000 2.289 216 L HA 0.799 5.139 4.340 0.000 0.000 0.285 216 L C -1.210 175.715 176.870 0.091 0.000 1.049 216 L CA -0.220 54.652 54.840 0.054 0.000 0.804 216 L CB 0.986 43.045 42.059 0.001 0.000 1.195 216 L HN 0.727 nan 8.230 nan 0.000 0.428 217 W N 7.902 129.082 121.300 -0.199 0.000 2.411 217 W HA 0.581 5.241 4.660 0.000 0.000 0.317 217 W C -1.446 174.872 176.519 -0.335 0.000 1.030 217 W CA -1.624 55.470 57.345 -0.418 0.000 1.239 217 W CB 0.925 30.093 29.460 -0.485 0.000 1.304 217 W HN 0.369 nan 8.180 nan 0.000 0.437 218 I N 7.683 128.180 120.570 -0.122 0.000 2.378 218 I HA 0.292 4.462 4.170 0.000 0.000 0.291 218 I C -0.689 175.273 176.117 -0.259 0.000 0.992 218 I CA -1.062 60.104 61.300 -0.222 0.000 1.154 218 I CB 1.239 39.139 38.000 -0.167 0.000 1.315 218 I HN 0.043 nan 8.210 nan 0.000 0.448 219 L N 5.706 126.735 121.223 -0.323 0.000 2.346 219 L HA 0.960 5.300 4.340 0.000 0.000 0.276 219 L C 0.283 177.070 176.870 -0.138 0.000 1.006 219 L CA -0.165 54.525 54.840 -0.249 0.000 0.817 219 L CB 1.776 43.614 42.059 -0.369 0.000 1.272 219 L HN 0.821 nan 8.230 nan 0.000 0.421 220 G N 1.088 109.841 108.800 -0.078 0.000 2.326 220 G HA2 0.028 3.988 3.960 0.000 0.000 0.413 220 G HA3 0.028 3.988 3.960 0.000 0.000 0.413 220 G C -0.007 174.878 174.900 -0.025 0.000 1.444 220 G CA -0.762 44.315 45.100 -0.039 0.000 1.002 220 G HN 0.366 nan 8.290 nan 0.000 0.649 221 E N -0.248 119.954 120.200 0.003 0.000 2.331 221 E HA -0.162 4.189 4.350 0.000 0.000 0.199 221 E C 2.801 179.393 176.600 -0.013 0.000 1.008 221 E CA 1.585 57.993 56.400 0.012 0.000 0.843 221 E CB -0.228 29.495 29.700 0.039 0.000 0.761 221 E HN 1.040 nan 8.360 nan 0.000 0.507 222 V N -1.958 117.936 119.914 -0.033 0.000 2.759 222 V HA -0.150 3.970 4.120 0.000 0.000 0.256 222 V C 2.313 178.298 176.094 -0.182 0.000 1.080 222 V CA 0.913 63.162 62.300 -0.084 0.000 1.101 222 V CB -0.876 30.903 31.823 -0.073 0.000 0.698 222 V HN -0.021 nan 8.190 nan 0.000 0.477 223 V N 2.407 122.212 119.914 -0.182 0.000 2.392 223 V HA -0.238 3.882 4.120 0.000 0.000 0.249 223 V C 2.747 178.527 176.094 -0.523 0.000 1.059 223 V CA 2.679 64.796 62.300 -0.304 0.000 1.051 223 V CB -0.795 30.930 31.823 -0.164 0.000 0.658 223 V HN 0.846 nan 8.190 nan 0.000 0.455 224 R N -0.278 120.095 120.500 -0.211 0.000 2.320 224 R HA 0.139 4.479 4.340 0.000 0.000 0.211 224 R C 1.295 177.676 176.300 0.135 0.000 0.931 224 R CA 0.526 56.640 56.100 0.023 0.000 1.071 224 R CB -1.055 29.350 30.300 0.175 0.000 1.025 224 R HN 0.279 nan 8.270 nan 0.000 0.495 225 V N 0.398 120.268 119.914 -0.074 0.000 2.719 225 V HA 0.061 4.181 4.120 0.000 0.000 0.252 225 V C 0.529 176.664 176.094 0.068 0.000 1.065 225 V CA 0.706 62.976 62.300 -0.049 0.000 1.086 225 V CB -0.933 30.733 31.823 -0.261 0.000 0.700 225 V HN 0.314 nan 8.190 nan 0.000 0.467 226 F N 0.000 119.922 119.950 -0.047 0.000 2.286 226 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 226 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 226 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 226 F HN 0.000 nan 8.300 nan 0.000 0.574