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 3m82_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFDLPLEELK KYRPERYEEK DFDEFWEETL AESEKFPLDP VFERMESHLK DATA SEQUENCE TVEAYDVTFS GYRGQRIKGW LLVPKLEEEK LPCVVQYIGY NGGRGFPHDW DATA SEQUENCE LFWPSMGYIC FVMDTRGQGS GWLKGDTPDY PEGPVDPQYP GFMTRGILDP DATA SEQUENCE RTYYYRRVFT DAVRAVEAAA SFPQVDQERI VIAGGXQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF E 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.818 175.800 0.031 0.000 0.967 3 F CA 0.000 58.012 58.000 0.020 0.000 1.383 3 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 4 F N -1.631 118.403 119.950 0.138 0.000 2.746 4 F HA 0.410 4.941 4.527 0.006 0.000 0.297 4 F C 0.574 176.379 175.800 0.010 0.000 1.113 4 F CA 0.161 58.202 58.000 0.069 0.000 1.367 4 F CB 0.103 39.141 39.000 0.063 0.000 1.111 4 F HN 0.109 nan 8.300 nan 0.000 0.590 5 D N 0.719 120.654 120.400 -0.775 0.000 2.588 5 D HA 0.363 5.005 4.640 0.003 0.000 0.268 5 D C -0.109 175.956 176.300 -0.393 0.000 1.176 5 D CA -0.619 53.000 54.000 -0.635 0.000 1.080 5 D CB 1.385 41.664 40.800 -0.868 0.000 1.186 5 D HN 0.002 nan 8.370 nan 0.000 0.619 6 L N 1.391 122.390 121.223 -0.373 0.000 2.514 6 L HA 0.141 4.482 4.340 0.003 0.000 0.280 6 L C -1.773 174.892 176.870 -0.342 0.000 1.223 6 L CA -1.198 53.447 54.840 -0.325 0.000 0.864 6 L CB -0.088 41.740 42.059 -0.386 0.000 1.118 6 L HN 0.249 nan 8.230 nan 0.000 0.494 7 P HA -0.096 nan 4.420 nan 0.000 0.266 7 P C 0.484 177.600 177.300 -0.307 0.000 1.193 7 P CA -0.280 62.676 63.100 -0.239 0.000 0.770 7 P CB 0.526 32.145 31.700 -0.136 0.000 0.836 8 L N 3.687 124.719 121.223 -0.318 0.000 2.079 8 L HA -0.232 4.110 4.340 0.003 0.000 0.210 8 L C 2.447 179.133 176.870 -0.308 0.000 1.081 8 L CA 2.700 57.326 54.840 -0.357 0.000 0.752 8 L CB -1.708 40.191 42.059 -0.267 0.000 0.896 8 L HN 0.506 nan 8.230 nan 0.000 0.433 9 E N -0.456 119.623 120.200 -0.201 0.000 2.110 9 E HA -0.253 4.099 4.350 0.003 0.000 0.193 9 E C 1.971 178.470 176.600 -0.168 0.000 0.988 9 E CA 1.630 57.939 56.400 -0.152 0.000 0.804 9 E CB -0.748 28.894 29.700 -0.097 0.000 0.745 9 E HN 0.784 nan 8.360 nan 0.000 0.458 10 E N -0.167 119.918 120.200 -0.192 0.000 2.076 10 E HA 0.039 4.390 4.350 0.003 0.000 0.190 10 E C 2.383 178.848 176.600 -0.224 0.000 0.979 10 E CA 0.670 56.965 56.400 -0.175 0.000 0.807 10 E CB -0.134 29.461 29.700 -0.175 0.000 0.761 10 E HN 0.464 nan 8.360 nan 0.000 0.454 11 L N 1.205 122.188 121.223 -0.399 0.000 2.043 11 L HA -0.245 4.096 4.340 0.003 0.000 0.212 11 L C 2.296 178.789 176.870 -0.629 0.000 1.075 11 L CA 1.452 55.912 54.840 -0.633 0.000 0.752 11 L CB -0.373 41.027 42.059 -1.098 0.000 0.891 11 L HN 0.064 nan 8.230 nan 0.000 0.432 12 K N -0.086 120.008 120.400 -0.510 0.000 2.362 12 K HA -0.128 4.194 4.320 0.003 0.000 0.200 12 K C 1.517 178.087 176.600 -0.049 0.000 1.046 12 K CA 0.915 57.086 56.287 -0.193 0.000 0.952 12 K CB 0.068 32.499 32.500 -0.114 0.000 0.753 12 K HN 0.334 nan 8.250 nan 0.000 0.466 13 K N -0.414 119.946 120.400 -0.067 0.000 2.374 13 K HA 0.037 4.359 4.320 0.003 0.000 0.202 13 K C -0.431 176.168 176.600 -0.001 0.000 1.040 13 K CA -0.307 55.956 56.287 -0.039 0.000 1.085 13 K CB 0.434 32.908 32.500 -0.043 0.000 0.873 13 K HN -0.007 nan 8.250 nan 0.000 0.539 14 Y N 2.474 122.704 120.300 -0.117 0.000 2.531 14 Y HA 0.079 4.629 4.550 -0.000 0.000 0.347 14 Y C -0.309 175.535 175.900 -0.093 0.000 1.024 14 Y CA -0.167 57.883 58.100 -0.083 0.000 1.306 14 Y CB 0.248 38.670 38.460 -0.064 0.000 1.149 14 Y HN -0.162 nan 8.280 nan 0.000 0.527 15 R N 7.528 127.763 120.500 -0.441 0.000 2.687 15 R HA 0.268 4.609 4.340 0.003 0.000 0.264 15 R C -2.642 173.467 176.300 -0.318 0.000 1.715 15 R CA -1.617 54.188 56.100 -0.492 0.000 1.633 15 R CB 0.538 30.564 30.300 -0.457 0.000 1.353 15 R HN 0.515 nan 8.270 nan 0.000 0.653 16 P HA -0.016 nan 4.420 nan 0.000 0.272 16 P C -0.575 176.683 177.300 -0.070 0.000 1.230 16 P CA -0.221 62.714 63.100 -0.275 0.000 0.788 16 P CB 0.844 32.312 31.700 -0.387 0.000 0.949 17 E N 1.728 121.904 120.200 -0.040 0.000 2.480 17 E HA -0.029 4.323 4.350 0.003 0.000 0.258 17 E C -0.043 176.504 176.600 -0.089 0.000 0.984 17 E CA -0.040 56.340 56.400 -0.032 0.000 0.930 17 E CB 0.377 30.067 29.700 -0.016 0.000 0.936 17 E HN 0.242 nan 8.360 nan 0.000 0.466 18 R N 2.895 123.291 120.500 -0.173 0.000 2.490 18 R HA 0.140 4.481 4.340 0.003 0.000 0.278 18 R C -0.709 175.540 176.300 -0.084 0.000 1.069 18 R CA -0.425 55.523 56.100 -0.255 0.000 1.080 18 R CB 0.665 30.664 30.300 -0.501 0.000 1.030 18 R HN 0.452 nan 8.270 nan 0.000 0.491 19 Y N 2.686 122.876 120.300 -0.183 0.000 2.331 19 Y HA 0.264 4.816 4.550 0.002 0.000 0.334 19 Y C -1.008 174.789 175.900 -0.172 0.000 0.960 19 Y CA -1.061 56.957 58.100 -0.138 0.000 1.130 19 Y CB 0.988 39.405 38.460 -0.072 0.000 1.164 19 Y HN 0.703 nan 8.280 nan 0.000 0.458 20 E N 3.758 123.562 120.200 -0.660 0.000 2.413 20 E HA 0.404 4.755 4.350 0.003 0.000 0.277 20 E C -1.313 174.954 176.600 -0.556 0.000 0.958 20 E CA -1.158 54.763 56.400 -0.798 0.000 0.779 20 E CB 1.800 31.135 29.700 -0.609 0.000 1.278 20 E HN 0.397 nan 8.360 nan 0.000 0.456 21 E N 1.081 120.949 120.200 -0.554 0.000 2.374 21 E HA 0.096 4.447 4.350 0.003 0.000 0.260 21 E C 0.281 176.823 176.600 -0.098 0.000 1.101 21 E CA -0.212 56.043 56.400 -0.242 0.000 0.907 21 E CB 0.988 30.565 29.700 -0.205 0.000 1.014 21 E HN 0.487 nan 8.360 nan 0.000 0.427 22 K N 0.716 121.114 120.400 -0.004 0.000 2.283 22 K HA -0.126 4.196 4.320 0.003 0.000 0.202 22 K C 0.692 177.343 176.600 0.085 0.000 1.048 22 K CA 1.189 57.494 56.287 0.029 0.000 0.948 22 K CB 0.134 32.654 32.500 0.034 0.000 0.742 22 K HN 0.386 nan 8.250 nan 0.000 0.458 23 D N -0.326 120.151 120.400 0.129 0.000 2.395 23 D HA -0.069 4.573 4.640 0.003 0.000 0.226 23 D C 1.142 177.626 176.300 0.306 0.000 1.146 23 D CA -0.364 53.751 54.000 0.193 0.000 0.830 23 D CB -0.397 40.510 40.800 0.179 0.000 0.958 23 D HN 0.021 nan 8.370 nan 0.000 0.501 24 F N 1.980 121.986 119.950 0.093 0.000 2.063 24 F HA -0.253 4.276 4.527 0.004 0.000 0.298 24 F C 1.606 177.595 175.800 0.315 0.000 1.109 24 F CA 1.899 59.978 58.000 0.132 0.000 1.212 24 F CB 0.058 38.997 39.000 -0.101 0.000 0.973 24 F HN -0.107 nan 8.300 nan 0.000 0.480 25 D N -0.200 120.506 120.400 0.510 0.000 2.144 25 D HA -0.135 4.506 4.640 0.003 0.000 0.200 25 D C 2.033 178.496 176.300 0.272 0.000 0.978 25 D CA 1.454 55.703 54.000 0.416 0.000 0.833 25 D CB -0.176 40.803 40.800 0.299 0.000 0.961 25 D HN 0.406 nan 8.370 nan 0.000 0.470 26 E N 0.242 120.567 120.200 0.208 0.000 2.107 26 E HA -0.078 4.274 4.350 0.003 0.000 0.191 26 E C 1.693 178.338 176.600 0.076 0.000 0.982 26 E CA 0.095 56.572 56.400 0.129 0.000 0.809 26 E CB -0.455 29.311 29.700 0.111 0.000 0.756 26 E HN 0.229 nan 8.360 nan 0.000 0.459 27 F N -0.388 119.520 119.950 -0.071 0.000 2.091 27 F HA -0.238 4.290 4.527 0.002 0.000 0.299 27 F C 1.544 177.136 175.800 -0.347 0.000 1.103 27 F CA 1.719 59.545 58.000 -0.290 0.000 1.228 27 F CB -0.383 38.327 39.000 -0.483 0.000 0.984 27 F HN 0.062 nan 8.300 nan 0.000 0.477 28 W N 0.705 121.934 121.300 -0.118 0.000 2.418 28 W HA -0.038 4.624 4.660 0.004 0.000 0.292 28 W C 2.426 178.892 176.519 -0.089 0.000 1.213 28 W CA 1.085 58.349 57.345 -0.136 0.000 1.283 28 W CB -0.420 29.052 29.460 0.020 0.000 1.119 28 W HN 0.028 nan 8.180 nan 0.000 0.542 29 E N 0.504 120.796 120.200 0.153 0.000 2.051 29 E HA -0.229 4.122 4.350 0.003 0.000 0.192 29 E C 1.798 178.407 176.600 0.015 0.000 0.991 29 E CA 1.637 58.093 56.400 0.093 0.000 0.799 29 E CB -0.289 29.462 29.700 0.086 0.000 0.748 29 E HN 0.389 nan 8.360 nan 0.000 0.449 30 E N 0.080 120.246 120.200 -0.057 0.000 2.077 30 E HA -0.149 4.203 4.350 0.003 0.000 0.193 30 E C 2.169 178.686 176.600 -0.139 0.000 0.989 30 E CA 1.472 57.813 56.400 -0.099 0.000 0.800 30 E CB -0.064 29.559 29.700 -0.129 0.000 0.746 30 E HN 0.190 nan 8.360 nan 0.000 0.452 31 T N 1.683 116.088 114.554 -0.248 0.000 2.674 31 T HA -0.139 4.212 4.350 0.003 0.000 0.265 31 T C 1.985 176.673 174.700 -0.019 0.000 1.039 31 T CA 0.931 62.907 62.100 -0.207 0.000 1.150 31 T CB -0.229 68.416 68.868 -0.371 0.000 0.864 31 T HN 0.084 nan 8.240 nan 0.000 0.427 32 L N 0.698 121.959 121.223 0.064 0.000 2.056 32 L HA -0.058 4.284 4.340 0.003 0.000 0.207 32 L C 3.109 180.008 176.870 0.048 0.000 1.078 32 L CA 1.167 56.063 54.840 0.094 0.000 0.749 32 L CB -0.776 41.358 42.059 0.125 0.000 0.901 32 L HN 0.248 nan 8.230 nan 0.000 0.433 33 A N 0.110 122.946 122.820 0.026 0.000 1.883 33 A HA -0.251 4.071 4.320 0.003 0.000 0.217 33 A C 2.167 179.756 177.584 0.009 0.000 1.186 33 A CA 1.870 53.916 52.037 0.014 0.000 0.624 33 A CB -0.520 18.482 19.000 0.003 0.000 0.822 33 A HN 0.441 nan 8.150 nan 0.000 0.444 34 E N -0.404 119.791 120.200 -0.009 0.000 2.085 34 E HA -0.134 4.218 4.350 0.003 0.000 0.194 34 E C 2.284 178.932 176.600 0.079 0.000 0.994 34 E CA 1.433 57.834 56.400 0.002 0.000 0.801 34 E CB -0.142 29.528 29.700 -0.049 0.000 0.743 34 E HN 0.565 nan 8.360 nan 0.000 0.453 35 S N 0.423 116.137 115.700 0.024 0.000 2.428 35 S HA -0.101 4.370 4.470 0.003 0.000 0.230 35 S C 1.601 176.297 174.600 0.159 0.000 1.014 35 S CA 0.657 58.880 58.200 0.037 0.000 0.957 35 S CB -0.044 63.118 63.200 -0.064 0.000 0.784 35 S HN 0.236 nan 8.310 nan 0.000 0.499 36 E N 0.928 121.191 120.200 0.105 0.000 2.338 36 E HA -0.034 4.317 4.350 0.003 0.000 0.197 36 E C 1.721 178.365 176.600 0.075 0.000 1.007 36 E CA 0.553 57.006 56.400 0.088 0.000 0.849 36 E CB 0.061 29.792 29.700 0.051 0.000 0.774 36 E HN 0.384 nan 8.360 nan 0.000 0.506 37 K N 0.054 120.488 120.400 0.057 0.000 2.362 37 K HA -0.044 4.278 4.320 0.003 0.000 0.200 37 K C -0.085 176.398 176.600 -0.195 0.000 1.046 37 K CA 0.451 56.679 56.287 -0.098 0.000 0.952 37 K CB 0.079 32.453 32.500 -0.210 0.000 0.753 37 K HN 0.014 nan 8.250 nan 0.000 0.466 38 F N 1.612 121.529 119.950 -0.056 0.000 2.385 38 F HA 0.246 4.775 4.527 0.003 0.000 0.336 38 F C -1.967 173.817 175.800 -0.028 0.000 1.100 38 F CA -3.458 54.511 58.000 -0.052 0.000 1.116 38 F CB 0.141 39.095 39.000 -0.077 0.000 1.166 38 F HN -0.180 nan 8.300 nan 0.000 0.511 39 P HA 0.004 nan 4.420 nan 0.000 0.268 39 P C 0.785 178.151 177.300 0.111 0.000 1.205 39 P CA -0.226 62.931 63.100 0.094 0.000 0.771 39 P CB 0.753 32.490 31.700 0.062 0.000 0.858 40 L N 2.587 123.872 121.223 0.103 0.000 2.042 40 L HA -0.170 4.172 4.340 0.003 0.000 0.210 40 L C 0.170 177.113 176.870 0.122 0.000 1.076 40 L CA 1.707 56.622 54.840 0.125 0.000 0.749 40 L CB -1.129 40.998 42.059 0.114 0.000 0.893 40 L HN 0.435 nan 8.230 nan 0.000 0.432 41 D N -0.078 120.379 120.400 0.094 0.000 2.735 41 D HA -0.144 4.497 4.640 0.003 0.000 0.235 41 D C -2.103 174.248 176.300 0.085 0.000 1.175 41 D CA 0.825 54.871 54.000 0.078 0.000 0.683 41 D CB -1.024 39.808 40.800 0.053 0.000 1.008 41 D HN 0.377 nan 8.370 nan 0.000 0.416 42 P HA 0.180 nan 4.420 nan 0.000 0.276 42 P C -0.242 177.064 177.300 0.010 0.000 1.230 42 P CA -0.311 62.833 63.100 0.072 0.000 0.776 42 P CB 1.389 33.203 31.700 0.189 0.000 0.888 43 V N 4.595 124.404 119.914 -0.175 0.000 2.483 43 V HA 0.387 4.508 4.120 0.003 0.000 0.297 43 V C -0.513 175.406 176.094 -0.292 0.000 1.027 43 V CA -0.325 61.919 62.300 -0.093 0.000 0.855 43 V CB 1.093 32.899 31.823 -0.029 0.000 0.995 43 V HN 0.352 nan 8.190 nan 0.000 0.424 44 F N 2.902 122.963 119.950 0.184 0.000 2.449 44 F HA 0.665 5.193 4.527 0.003 0.000 0.342 44 F C 0.100 176.110 175.800 0.350 0.000 1.127 44 F CA -0.599 57.547 58.000 0.244 0.000 0.975 44 F CB 1.959 41.073 39.000 0.190 0.000 1.146 44 F HN 0.427 nan 8.300 nan 0.000 0.444 45 E N 3.501 124.007 120.200 0.510 0.000 2.216 45 E HA 0.277 4.628 4.350 0.003 0.000 0.260 45 E C -0.653 176.126 176.600 0.298 0.000 0.880 45 E CA -0.689 55.933 56.400 0.370 0.000 0.765 45 E CB 0.990 30.816 29.700 0.209 0.000 1.174 45 E HN 0.467 nan 8.360 nan 0.000 0.417 46 R N 4.945 125.528 120.500 0.139 0.000 2.489 46 R HA 0.155 4.497 4.340 0.003 0.000 0.287 46 R C -0.287 175.956 176.300 -0.095 0.000 1.053 46 R CA 0.050 55.991 56.100 -0.265 0.000 1.036 46 R CB 0.443 30.540 30.300 -0.339 0.000 0.966 46 R HN 0.587 nan 8.270 nan 0.000 0.432 47 M N 2.788 122.314 119.600 -0.124 0.000 2.423 47 M HA 0.206 4.688 4.480 0.003 0.000 0.335 47 M C -0.017 176.237 176.300 -0.076 0.000 1.177 47 M CA -0.405 54.870 55.300 -0.042 0.000 1.038 47 M CB 1.506 34.094 32.600 -0.020 0.000 1.641 47 M HN 0.528 nan 8.290 nan 0.000 0.455 48 E N 1.331 121.500 120.200 -0.052 0.000 2.299 48 E HA 0.239 4.590 4.350 0.003 0.000 0.272 48 E C -0.865 175.669 176.600 -0.110 0.000 1.043 48 E CA 0.102 56.451 56.400 -0.085 0.000 0.895 48 E CB 0.865 30.521 29.700 -0.074 0.000 1.011 48 E HN 0.583 nan 8.360 nan 0.000 0.432 49 S N 2.485 118.092 115.700 -0.155 0.000 2.556 49 S HA 0.215 4.686 4.470 0.003 0.000 0.271 49 S C 0.088 174.558 174.600 -0.217 0.000 1.135 49 S CA -0.724 57.392 58.200 -0.139 0.000 0.858 49 S CB 0.991 64.139 63.200 -0.086 0.000 1.114 49 S HN 0.632 nan 8.310 nan 0.000 0.468 50 H N 2.106 121.144 119.070 -0.053 0.000 2.551 50 H HA 0.232 4.789 4.556 0.003 0.000 0.266 50 H C 0.252 175.550 175.328 -0.050 0.000 0.977 50 H CA 0.293 56.308 56.048 -0.055 0.000 1.163 50 H CB 0.059 29.777 29.762 -0.073 0.000 1.381 50 H HN 0.334 nan 8.280 nan 0.000 0.581 51 L N 1.746 122.994 121.223 0.042 0.000 2.540 51 L HA -0.085 4.257 4.340 0.003 0.000 0.276 51 L C 1.297 178.170 176.870 0.005 0.000 1.212 51 L CA 0.320 55.171 54.840 0.019 0.000 0.893 51 L CB 0.647 42.712 42.059 0.010 0.000 1.138 51 L HN -0.005 nan 8.230 nan 0.000 0.491 52 K N 0.672 121.078 120.400 0.009 0.000 2.399 52 K HA 0.074 4.396 4.320 0.003 0.000 0.196 52 K C 1.622 178.228 176.600 0.009 0.000 1.117 52 K CA 0.838 57.128 56.287 0.005 0.000 0.965 52 K CB 0.467 32.970 32.500 0.005 0.000 0.983 52 K HN 0.760 nan 8.250 nan 0.000 0.531 53 T N -1.799 112.764 114.554 0.015 0.000 3.060 53 T HA 0.240 4.592 4.350 0.003 0.000 0.249 53 T C 0.639 175.359 174.700 0.033 0.000 1.079 53 T CA -0.182 61.930 62.100 0.021 0.000 1.013 53 T CB 0.259 69.138 68.868 0.018 0.000 0.975 53 T HN -0.225 nan 8.240 nan 0.000 0.518 54 V N 0.921 120.856 119.914 0.034 0.000 2.841 54 V HA 0.417 4.539 4.120 0.003 0.000 0.310 54 V C -1.009 175.105 176.094 0.034 0.000 1.090 54 V CA -1.129 61.201 62.300 0.050 0.000 0.930 54 V CB 2.561 34.421 31.823 0.062 0.000 1.014 54 V HN 0.310 nan 8.190 nan 0.000 0.425 55 E N 2.261 122.494 120.200 0.055 0.000 2.227 55 E HA 0.694 5.046 4.350 0.003 0.000 0.282 55 E C -0.432 176.176 176.600 0.014 0.000 1.015 55 E CA -0.379 56.027 56.400 0.011 0.000 0.823 55 E CB 1.861 31.598 29.700 0.062 0.000 1.081 55 E HN 0.820 nan 8.360 nan 0.000 0.396 56 A N 3.617 126.376 122.820 -0.101 0.000 2.331 56 A HA 0.562 4.884 4.320 0.003 0.000 0.320 56 A C -1.566 175.945 177.584 -0.122 0.000 1.138 56 A CA -0.507 51.506 52.037 -0.040 0.000 0.790 56 A CB 0.440 19.386 19.000 -0.090 0.000 1.206 56 A HN 0.541 nan 8.150 nan 0.000 0.470 57 Y N 0.588 120.977 120.300 0.149 0.000 2.393 57 Y HA 0.396 4.948 4.550 0.003 0.000 0.341 57 Y C 0.060 176.180 175.900 0.367 0.000 0.988 57 Y CA -0.879 57.365 58.100 0.240 0.000 1.078 57 Y CB 1.701 40.325 38.460 0.273 0.000 1.203 57 Y HN 0.754 nan 8.280 nan 0.000 0.453 58 D N 2.088 122.779 120.400 0.485 0.000 2.343 58 D HA 0.334 4.975 4.640 0.003 0.000 0.255 58 D C -0.973 175.390 176.300 0.104 0.000 1.187 58 D CA 0.222 54.415 54.000 0.321 0.000 0.875 58 D CB 0.801 41.752 40.800 0.252 0.000 1.136 58 D HN 0.240 nan 8.370 nan 0.000 0.469 59 V N 3.617 123.459 119.914 -0.120 0.000 2.547 59 V HA 0.584 4.705 4.120 0.003 0.000 0.299 59 V C 0.244 176.208 176.094 -0.216 0.000 1.040 59 V CA -0.575 61.560 62.300 -0.276 0.000 0.913 59 V CB 2.019 33.577 31.823 -0.441 0.000 0.992 59 V HN 0.681 nan 8.190 nan 0.000 0.449 60 T N 4.930 119.380 114.554 -0.173 0.000 2.921 60 T HA 0.767 5.119 4.350 0.003 0.000 0.297 60 T C -0.877 173.834 174.700 0.018 0.000 1.013 60 T CA -0.357 61.682 62.100 -0.102 0.000 0.990 60 T CB 1.369 70.171 68.868 -0.109 0.000 1.023 60 T HN 0.643 nan 8.240 nan 0.000 0.447 61 F N -0.956 118.941 119.950 -0.088 0.000 2.662 61 F HA 0.829 5.358 4.527 0.003 0.000 0.312 61 F C -0.804 174.976 175.800 -0.032 0.000 1.113 61 F CA -1.212 56.762 58.000 -0.043 0.000 0.951 61 F CB 1.060 40.068 39.000 0.015 0.000 1.344 61 F HN 0.346 nan 8.300 nan 0.000 0.462 62 S N 1.084 116.796 115.700 0.020 0.000 2.452 62 S HA 0.617 5.088 4.470 0.003 0.000 0.284 62 S C 0.382 174.974 174.600 -0.014 0.000 1.171 62 S CA -0.088 58.049 58.200 -0.105 0.000 1.064 62 S CB 0.901 64.081 63.200 -0.033 0.000 0.967 62 S HN 1.088 nan 8.310 nan 0.000 0.484 63 G N 1.365 110.062 108.800 -0.171 0.000 3.434 63 G HA2 0.241 4.202 3.960 0.003 0.000 0.192 63 G HA3 0.241 4.202 3.960 0.003 0.000 0.192 63 G C -0.484 174.408 174.900 -0.013 0.000 1.704 63 G CA -0.417 44.688 45.100 0.008 0.000 0.936 63 G HN 0.621 nan 8.290 nan 0.000 0.623 64 Y N 2.069 122.304 120.300 -0.110 0.000 2.650 64 Y HA 0.199 4.750 4.550 0.003 0.000 0.331 64 Y C 1.302 177.018 175.900 -0.307 0.000 1.165 64 Y CA 0.420 58.437 58.100 -0.139 0.000 1.473 64 Y CB 0.055 38.456 38.460 -0.098 0.000 1.224 64 Y HN 0.493 nan 8.280 nan 0.000 0.533 65 R N 4.181 124.159 120.500 -0.870 0.000 3.405 65 R HA -0.237 4.105 4.340 0.003 0.000 0.258 65 R C 1.057 176.439 176.300 -1.530 0.000 1.030 65 R CA 0.793 56.184 56.100 -1.183 0.000 0.691 65 R CB -2.093 27.626 30.300 -0.969 0.000 1.093 65 R HN 1.319 nan 8.270 nan 0.000 0.448 66 G N -0.459 107.584 108.800 -1.261 0.000 2.189 66 G HA2 -0.380 3.582 3.960 0.003 0.000 0.267 66 G HA3 -0.380 3.582 3.960 0.003 0.000 0.267 66 G C 0.129 174.723 174.900 -0.510 0.000 0.975 66 G CA 0.773 45.379 45.100 -0.823 0.000 0.644 66 G HN 0.522 nan 8.290 nan 0.000 0.537 67 Q N 0.212 119.697 119.800 -0.526 0.000 2.314 67 Q HA 0.490 4.832 4.340 0.003 0.000 0.258 67 Q C 0.390 176.156 176.000 -0.390 0.000 0.954 67 Q CA -0.359 55.102 55.803 -0.570 0.000 0.890 67 Q CB 0.654 29.001 28.738 -0.653 0.000 1.210 67 Q HN 0.182 nan 8.270 nan 0.000 0.410 68 R N 2.491 122.797 120.500 -0.323 0.000 2.221 68 R HA 0.374 4.716 4.340 0.003 0.000 0.327 68 R C -0.497 175.653 176.300 -0.249 0.000 1.033 68 R CA -0.345 55.599 56.100 -0.259 0.000 0.887 68 R CB 0.428 30.631 30.300 -0.163 0.000 1.057 68 R HN 0.531 nan 8.270 nan 0.000 0.455 69 I N 3.313 123.588 120.570 -0.491 0.000 2.404 69 I HA 0.313 4.485 4.170 0.003 0.000 0.293 69 I C 0.571 176.451 176.117 -0.395 0.000 0.992 69 I CA -1.070 59.928 61.300 -0.503 0.000 1.149 69 I CB 1.410 38.921 38.000 -0.815 0.000 1.315 69 I HN 0.142 nan 8.210 nan 0.000 0.446 70 K N 3.452 123.700 120.400 -0.253 0.000 2.107 70 K HA 0.788 5.110 4.320 0.003 0.000 0.251 70 K C 0.326 176.773 176.600 -0.255 0.000 1.012 70 K CA -0.400 55.724 56.287 -0.272 0.000 0.920 70 K CB 1.607 33.902 32.500 -0.343 0.000 1.033 70 K HN 0.938 nan 8.250 nan 0.000 0.478 71 G N -0.290 108.245 108.800 -0.442 0.000 2.550 71 G HA2 0.525 4.487 3.960 0.003 0.000 0.293 71 G HA3 0.525 4.487 3.960 0.003 0.000 0.293 71 G C -1.959 172.503 174.900 -0.730 0.000 1.402 71 G CA -0.920 43.840 45.100 -0.568 0.000 0.784 71 G HN 0.460 nan 8.290 nan 0.000 0.482 72 W N -0.749 120.335 121.300 -0.361 0.000 2.761 72 W HA 0.693 5.354 4.660 0.002 0.000 0.340 72 W C -0.703 175.617 176.519 -0.331 0.000 1.072 72 W CA -0.941 56.262 57.345 -0.236 0.000 1.215 72 W CB 2.526 31.918 29.460 -0.114 0.000 1.420 72 W HN 0.434 nan 8.180 nan 0.000 0.519 73 L N 4.095 125.405 121.223 0.146 0.000 2.349 73 L HA 0.534 4.876 4.340 0.003 0.000 0.278 73 L C -1.244 175.714 176.870 0.148 0.000 0.996 73 L CA -0.572 54.288 54.840 0.034 0.000 0.825 73 L CB 0.763 42.766 42.059 -0.093 0.000 1.243 73 L HN 0.242 nan 8.230 nan 0.000 0.412 74 L N 6.667 127.952 121.223 0.103 0.000 2.298 74 L HA 0.516 4.858 4.340 0.003 0.000 0.284 74 L C -0.725 176.205 176.870 0.101 0.000 1.013 74 L CA -0.609 54.310 54.840 0.131 0.000 0.824 74 L CB 1.615 43.771 42.059 0.161 0.000 1.221 74 L HN 0.299 nan 8.230 nan 0.000 0.418 75 V N 5.462 125.447 119.914 0.118 0.000 2.334 75 V HA 0.354 4.475 4.120 0.003 0.000 0.281 75 V C -1.996 174.166 176.094 0.113 0.000 1.016 75 V CA -1.639 60.725 62.300 0.106 0.000 0.832 75 V CB 1.600 33.513 31.823 0.149 0.000 0.999 75 V HN 0.573 nan 8.190 nan 0.000 0.439 76 P HA 0.188 nan 4.420 nan 0.000 0.275 76 P C -0.608 176.734 177.300 0.071 0.000 1.227 76 P CA -0.432 62.718 63.100 0.083 0.000 0.781 76 P CB 0.809 32.559 31.700 0.083 0.000 0.906 77 K N 3.618 124.052 120.400 0.057 0.000 2.167 77 K HA 0.301 4.623 4.320 0.003 0.000 0.275 77 K C -0.031 176.591 176.600 0.036 0.000 1.103 77 K CA 0.026 56.343 56.287 0.049 0.000 0.963 77 K CB -0.352 32.171 32.500 0.038 0.000 1.243 77 K HN 0.461 nan 8.250 nan 0.000 0.407 78 L N 0.842 122.086 121.223 0.036 0.000 2.327 78 L HA 0.257 4.598 4.340 0.003 0.000 0.258 78 L C 1.264 178.144 176.870 0.017 0.000 1.024 78 L CA -0.834 54.019 54.840 0.022 0.000 0.825 78 L CB 1.819 43.888 42.059 0.017 0.000 1.386 78 L HN 0.438 nan 8.230 nan 0.000 0.417 79 E N -0.167 120.039 120.200 0.009 0.000 2.204 79 E HA -0.120 4.232 4.350 0.003 0.000 0.194 79 E C 0.167 176.767 176.600 -0.001 0.000 0.989 79 E CA 0.681 57.084 56.400 0.004 0.000 0.824 79 E CB 0.278 29.978 29.700 0.001 0.000 0.756 79 E HN 0.438 nan 8.360 nan 0.000 0.477 80 E N 0.815 121.012 120.200 -0.006 0.000 2.344 80 E HA -0.052 4.300 4.350 0.003 0.000 0.270 80 E C 0.425 177.018 176.600 -0.012 0.000 1.021 80 E CA -0.081 56.309 56.400 -0.016 0.000 0.887 80 E CB 0.906 30.589 29.700 -0.029 0.000 0.997 80 E HN -0.057 nan 8.360 nan 0.000 0.429 81 E N 3.224 123.413 120.200 -0.019 0.000 2.158 81 E HA -0.025 4.327 4.350 0.003 0.000 0.191 81 E C -0.147 176.438 176.600 -0.025 0.000 0.982 81 E CA 0.909 57.297 56.400 -0.020 0.000 0.823 81 E CB 0.238 29.922 29.700 -0.026 0.000 0.766 81 E HN 0.321 nan 8.360 nan 0.000 0.468 82 K N 0.047 120.425 120.400 -0.036 0.000 2.345 82 K HA 0.559 4.880 4.320 0.003 0.000 0.255 82 K C -0.582 175.983 176.600 -0.059 0.000 0.934 82 K CA -0.348 55.912 56.287 -0.045 0.000 0.801 82 K CB 2.187 34.651 32.500 -0.060 0.000 1.137 82 K HN 0.065 nan 8.250 nan 0.000 0.424 83 L N 3.566 124.757 121.223 -0.054 0.000 2.323 83 L HA 0.537 4.879 4.340 0.003 0.000 0.265 83 L C -2.160 174.637 176.870 -0.123 0.000 1.012 83 L CA -2.191 52.596 54.840 -0.087 0.000 0.820 83 L CB 2.388 44.422 42.059 -0.042 0.000 1.334 83 L HN 0.377 nan 8.230 nan 0.000 0.427 84 P HA 0.063 nan 4.420 nan 0.000 0.274 84 P C -1.217 176.076 177.300 -0.012 0.000 1.246 84 P CA -0.422 62.546 63.100 -0.220 0.000 0.795 84 P CB 1.445 32.858 31.700 -0.479 0.000 1.006 85 C N 2.033 121.386 119.300 0.089 0.000 2.535 85 C HA 0.526 4.988 4.460 0.003 0.000 0.319 85 C C -0.741 174.283 174.990 0.057 0.000 1.171 85 C CA -0.356 58.724 59.018 0.102 0.000 1.394 85 C CB 0.695 28.445 27.740 0.017 0.000 1.990 85 C HN 0.345 nan 8.230 nan 0.000 0.466 86 V N 6.575 126.468 119.914 -0.036 0.000 2.370 86 V HA 0.393 4.515 4.120 0.003 0.000 0.283 86 V C -0.036 175.943 176.094 -0.192 0.000 1.023 86 V CA -0.408 61.722 62.300 -0.282 0.000 0.857 86 V CB 1.546 32.897 31.823 -0.787 0.000 0.985 86 V HN 0.722 nan 8.190 nan 0.000 0.443 87 V N 5.080 124.845 119.914 -0.250 0.000 2.368 87 V HA 0.318 4.440 4.120 0.003 0.000 0.266 87 V C 0.064 175.829 176.094 -0.548 0.000 1.045 87 V CA -0.349 61.749 62.300 -0.337 0.000 0.899 87 V CB 1.168 32.734 31.823 -0.427 0.000 1.006 87 V HN 0.954 nan 8.190 nan 0.000 0.470 88 Q N 4.799 124.328 119.800 -0.452 0.000 2.325 88 Q HA 0.470 4.812 4.340 0.003 0.000 0.262 88 Q C -1.497 174.220 176.000 -0.472 0.000 0.968 88 Q CA -0.271 55.302 55.803 -0.382 0.000 0.877 88 Q CB 1.065 29.703 28.738 -0.167 0.000 1.253 88 Q HN 0.617 nan 8.270 nan 0.000 0.448 89 Y N 3.004 123.321 120.300 0.029 0.000 2.419 89 Y HA 0.536 5.088 4.550 0.002 0.000 0.328 89 Y C 0.023 176.010 175.900 0.145 0.000 1.162 89 Y CA -1.003 57.140 58.100 0.071 0.000 1.174 89 Y CB 1.054 39.567 38.460 0.088 0.000 1.228 89 Y HN 0.496 nan 8.280 nan 0.000 0.473 90 I N 1.308 122.091 120.570 0.355 0.000 2.493 90 I HA 0.503 4.675 4.170 0.003 0.000 0.298 90 I C 0.789 177.171 176.117 0.441 0.000 0.998 90 I CA -1.023 60.517 61.300 0.400 0.000 1.137 90 I CB 1.656 39.838 38.000 0.303 0.000 1.310 90 I HN 0.761 nan 8.210 nan 0.000 0.445 91 G N 2.902 112.043 108.800 0.568 0.000 2.636 91 G HA2 0.043 4.004 3.960 0.003 0.000 0.246 91 G HA3 0.043 4.004 3.960 0.003 0.000 0.246 91 G C -0.757 174.489 174.900 0.577 0.000 1.216 91 G CA -0.105 45.318 45.100 0.538 0.000 0.854 91 G HN 0.525 nan 8.290 nan 0.000 0.572 92 Y N 0.819 121.322 120.300 0.339 0.000 2.811 92 Y HA -0.072 4.480 4.550 0.003 0.000 0.334 92 Y C 1.442 177.567 175.900 0.376 0.000 1.247 92 Y CA 1.398 59.663 58.100 0.276 0.000 1.526 92 Y CB 0.353 38.879 38.460 0.109 0.000 1.284 92 Y HN 0.716 nan 8.280 nan 0.000 0.586 93 N N 1.489 120.093 118.700 -0.160 0.000 2.828 93 N HA -0.173 4.569 4.740 0.003 0.000 0.248 93 N C -0.188 175.233 175.510 -0.149 0.000 1.044 93 N CA 1.147 54.160 53.050 -0.061 0.000 0.851 93 N CB -1.249 37.358 38.487 0.201 0.000 1.136 93 N HN 0.856 nan 8.380 nan 0.000 0.572 94 G N -1.798 106.889 108.800 -0.189 0.000 2.521 94 G HA2 0.786 4.747 3.960 0.003 0.000 0.323 94 G HA3 0.786 4.747 3.960 0.003 0.000 0.323 94 G C 0.332 175.020 174.900 -0.353 0.000 1.211 94 G CA 0.148 44.850 45.100 -0.663 0.000 0.979 94 G HN 0.397 nan 8.290 nan 0.000 0.490 95 G N -1.597 106.991 108.800 -0.353 0.000 2.682 95 G HA2 0.450 4.411 3.960 0.003 0.000 0.303 95 G HA3 0.450 4.411 3.960 0.003 0.000 0.303 95 G C 0.672 175.551 174.900 -0.034 0.000 1.341 95 G CA -0.107 44.890 45.100 -0.173 0.000 0.784 95 G HN 0.745 nan 8.290 nan 0.000 0.497 96 R N -0.525 119.954 120.500 -0.035 0.000 2.237 96 R HA 0.305 4.647 4.340 0.003 0.000 0.219 96 R C 1.466 178.063 176.300 0.495 0.000 1.080 96 R CA 1.185 57.358 56.100 0.121 0.000 0.995 96 R CB -0.608 29.522 30.300 -0.283 0.000 0.875 96 R HN 1.752 nan 8.270 nan 0.000 0.462 97 G N 0.853 109.741 108.800 0.146 0.000 2.574 97 G HA2 -0.343 3.619 3.960 0.003 0.000 0.286 97 G HA3 -0.343 3.619 3.960 0.003 0.000 0.286 97 G C -0.364 174.527 174.900 -0.015 0.000 1.212 97 G CA 0.417 45.477 45.100 -0.067 0.000 0.979 97 G HN 0.245 nan 8.290 nan 0.000 0.557 98 F N 1.493 121.500 119.950 0.096 0.000 2.470 98 F HA 0.565 5.093 4.527 0.003 0.000 0.329 98 F C -0.937 174.590 175.800 -0.454 0.000 1.072 98 F CA -1.632 56.242 58.000 -0.209 0.000 0.989 98 F CB 1.572 40.270 39.000 -0.503 0.000 1.193 98 F HN 0.136 nan 8.300 nan 0.000 0.481 99 P HA -0.204 nan 4.420 nan 0.000 0.216 99 P C 1.348 178.596 177.300 -0.085 0.000 1.150 99 P CA 1.773 64.525 63.100 -0.580 0.000 0.843 99 P CB -0.349 30.939 31.700 -0.687 0.000 0.787 100 H N -1.660 117.387 119.070 -0.037 0.000 2.567 100 H HA 0.036 4.594 4.556 0.003 0.000 0.276 100 H C 0.444 175.749 175.328 -0.038 0.000 1.016 100 H CA 0.543 56.581 56.048 -0.015 0.000 1.186 100 H CB -0.631 29.102 29.762 -0.050 0.000 1.351 100 H HN 0.125 nan 8.280 nan 0.000 0.605 101 D N 0.337 120.545 120.400 -0.321 0.000 2.349 101 D HA -0.050 4.592 4.640 0.003 0.000 0.224 101 D C -0.174 175.669 176.300 -0.762 0.000 1.029 101 D CA 0.406 54.074 54.000 -0.554 0.000 0.879 101 D CB -0.115 40.197 40.800 -0.813 0.000 0.906 101 D HN 0.620 nan 8.370 nan 0.000 0.528 102 W N 0.580 121.944 121.300 0.106 0.000 1.433 102 W HA 0.336 4.997 4.660 0.002 0.000 0.307 102 W C 0.973 177.592 176.519 0.167 0.000 0.846 102 W CA -0.369 57.072 57.345 0.161 0.000 2.535 102 W CB -0.355 29.213 29.460 0.180 0.000 1.570 102 W HN -0.210 nan 8.180 nan 0.000 0.544 103 L N 0.153 121.527 121.223 0.252 0.000 2.492 103 L HA 0.008 4.350 4.340 0.003 0.000 0.223 103 L C 2.267 179.233 176.870 0.160 0.000 1.132 103 L CA 0.555 55.508 54.840 0.189 0.000 0.850 103 L CB -0.395 41.733 42.059 0.115 0.000 0.966 103 L HN 0.176 nan 8.230 nan 0.000 0.454 104 F N 0.532 120.497 119.950 0.024 0.000 2.046 104 F HA -0.247 4.281 4.527 0.002 0.000 0.297 104 F C 2.031 177.725 175.800 -0.177 0.000 1.123 104 F CA 1.806 59.712 58.000 -0.157 0.000 1.199 104 F CB -0.379 38.423 39.000 -0.329 0.000 0.972 104 F HN -0.031 nan 8.300 nan 0.000 0.474 105 W N 0.579 122.000 121.300 0.202 0.000 2.355 105 W HA -0.108 4.553 4.660 0.001 0.000 0.309 105 W C -0.374 176.202 176.519 0.093 0.000 1.206 105 W CA 1.116 58.511 57.345 0.084 0.000 1.284 105 W CB -2.110 27.449 29.460 0.164 0.000 1.145 105 W HN 0.070 nan 8.180 nan 0.000 0.502 106 P HA -0.199 nan 4.420 nan 0.000 0.216 106 P C 1.505 178.870 177.300 0.109 0.000 1.153 106 P CA 2.530 65.756 63.100 0.209 0.000 0.858 106 P CB -0.237 31.570 31.700 0.179 0.000 0.789 107 S N -1.256 114.451 115.700 0.013 0.000 2.419 107 S HA -0.063 4.409 4.470 0.003 0.000 0.233 107 S C 1.527 176.075 174.600 -0.086 0.000 1.016 107 S CA 1.049 59.213 58.200 -0.060 0.000 0.974 107 S CB -0.669 62.462 63.200 -0.115 0.000 0.786 107 S HN 0.119 nan 8.310 nan 0.000 0.492 108 M N 0.374 119.912 119.600 -0.103 0.000 2.568 108 M HA 0.237 4.719 4.480 0.003 0.000 0.226 108 M C 1.455 177.902 176.300 0.244 0.000 1.148 108 M CA 0.341 55.648 55.300 0.013 0.000 1.007 108 M CB -0.987 31.550 32.600 -0.105 0.000 1.651 108 M HN 0.441 nan 8.290 nan 0.000 0.488 109 G N 0.649 109.557 108.800 0.180 0.000 2.136 109 G HA2 -0.274 3.688 3.960 0.003 0.000 0.242 109 G HA3 -0.274 3.688 3.960 0.003 0.000 0.242 109 G C -0.528 174.420 174.900 0.080 0.000 0.989 109 G CA -0.220 44.942 45.100 0.104 0.000 0.682 109 G HN 0.464 nan 8.290 nan 0.000 0.522 110 Y N -0.198 120.196 120.300 0.158 0.000 2.352 110 Y HA 0.630 5.182 4.550 0.003 0.000 0.339 110 Y C 1.258 177.238 175.900 0.134 0.000 0.992 110 Y CA -1.254 56.942 58.100 0.160 0.000 1.100 110 Y CB 1.038 39.649 38.460 0.252 0.000 1.192 110 Y HN 0.153 nan 8.280 nan 0.000 0.458 111 I N 2.887 123.574 120.570 0.196 0.000 2.752 111 I HA -0.052 4.119 4.170 0.003 0.000 0.287 111 I C -0.071 176.142 176.117 0.160 0.000 1.188 111 I CA 0.344 61.717 61.300 0.123 0.000 1.427 111 I CB 0.292 38.308 38.000 0.027 0.000 1.365 111 I HN 0.547 nan 8.210 nan 0.000 0.585 112 C N 7.766 127.153 119.300 0.145 0.000 2.346 112 C HA 0.431 4.892 4.460 0.003 0.000 0.326 112 C C -0.400 174.653 174.990 0.105 0.000 1.224 112 C CA -0.693 58.418 59.018 0.155 0.000 1.408 112 C CB 0.166 28.066 27.740 0.267 0.000 2.089 112 C HN 0.615 nan 8.230 nan 0.000 0.456 113 F N 6.628 126.530 119.950 -0.079 0.000 2.361 113 F HA 0.592 5.121 4.527 0.003 0.000 0.364 113 F C -0.180 175.495 175.800 -0.207 0.000 1.120 113 F CA -0.396 57.539 58.000 -0.109 0.000 1.102 113 F CB 1.089 40.010 39.000 -0.132 0.000 1.183 113 F HN 0.393 nan 8.300 nan 0.000 0.476 114 V N 8.073 127.827 119.914 -0.267 0.000 2.364 114 V HA 0.226 4.347 4.120 0.003 0.000 0.272 114 V C 0.283 176.202 176.094 -0.291 0.000 1.036 114 V CA -0.622 61.434 62.300 -0.407 0.000 0.880 114 V CB 1.200 32.566 31.823 -0.762 0.000 0.991 114 V HN 0.785 nan 8.190 nan 0.000 0.460 115 M N 4.127 123.700 119.600 -0.046 0.000 2.108 115 M HA 0.324 4.806 4.480 0.003 0.000 0.354 115 M C -0.156 176.163 176.300 0.032 0.000 1.229 115 M CA -0.457 54.940 55.300 0.163 0.000 1.081 115 M CB 0.716 33.575 32.600 0.432 0.000 1.606 115 M HN 0.666 nan 8.290 nan 0.000 0.467 116 D N 3.271 123.645 120.400 -0.044 0.000 2.414 116 D HA 0.087 4.729 4.640 0.003 0.000 0.242 116 D C -0.717 175.570 176.300 -0.022 0.000 1.129 116 D CA 0.577 54.523 54.000 -0.091 0.000 0.885 116 D CB 0.973 41.660 40.800 -0.188 0.000 1.198 116 D HN 0.519 nan 8.370 nan 0.000 0.437 117 T N 4.054 118.580 114.554 -0.047 0.000 2.738 117 T HA 0.225 4.576 4.350 0.003 0.000 0.298 117 T C -0.091 174.539 174.700 -0.116 0.000 0.962 117 T CA -0.744 61.327 62.100 -0.049 0.000 0.972 117 T CB 0.252 69.097 68.868 -0.039 0.000 0.928 117 T HN 0.314 nan 8.240 nan 0.000 0.474 118 R N 2.302 122.743 120.500 -0.099 0.000 2.485 118 R HA 0.277 4.619 4.340 0.003 0.000 0.304 118 R C 1.232 177.482 176.300 -0.084 0.000 0.934 118 R CA 0.610 56.653 56.100 -0.094 0.000 1.102 118 R CB -0.722 29.531 30.300 -0.079 0.000 0.906 118 R HN 0.854 nan 8.270 nan 0.000 0.407 119 G N 1.440 110.170 108.800 -0.117 0.000 2.205 119 G HA2 -0.321 3.641 3.960 0.003 0.000 0.261 119 G HA3 -0.321 3.641 3.960 0.003 0.000 0.261 119 G C 0.366 175.191 174.900 -0.124 0.000 0.980 119 G CA 0.607 45.665 45.100 -0.071 0.000 0.632 119 G HN 0.684 nan 8.290 nan 0.000 0.533 120 Q N -0.954 118.650 119.800 -0.327 0.000 3.050 120 Q HA 0.472 4.814 4.340 0.003 0.000 0.256 120 Q C 1.766 177.644 176.000 -0.204 0.000 1.161 120 Q CA -0.075 55.481 55.803 -0.412 0.000 0.329 120 Q CB -0.283 28.055 28.738 -0.668 0.000 5.721 120 Q HN 1.353 nan 8.270 nan 0.000 0.326 121 G N 0.595 109.254 108.800 -0.236 0.000 2.283 121 G HA2 -0.253 3.708 3.960 0.003 0.000 0.280 121 G HA3 -0.253 3.708 3.960 0.003 0.000 0.280 121 G C 0.218 175.015 174.900 -0.172 0.000 1.029 121 G CA 0.749 45.717 45.100 -0.220 0.000 0.840 121 G HN 0.292 nan 8.290 nan 0.000 0.505 122 S N -1.913 113.708 115.700 -0.131 0.000 2.893 122 S HA 0.406 4.878 4.470 0.003 0.000 0.258 122 S C 1.806 176.393 174.600 -0.021 0.000 1.034 122 S CA 0.739 58.900 58.200 -0.067 0.000 1.167 122 S CB 0.776 63.958 63.200 -0.030 0.000 1.137 122 S HN 1.005 nan 8.310 nan 0.000 0.650 123 G N 1.052 109.841 108.800 -0.017 0.000 2.763 123 G HA2 0.123 4.085 3.960 0.003 0.000 0.205 123 G HA3 0.123 4.085 3.960 0.003 0.000 0.205 123 G C 1.006 176.026 174.900 0.200 0.000 1.137 123 G CA 0.383 45.552 45.100 0.114 0.000 0.839 123 G HN 0.586 nan 8.290 nan 0.000 0.596 124 W N -1.490 119.830 121.300 0.034 0.000 2.520 124 W HA 0.623 5.285 4.660 0.004 0.000 0.272 124 W C -1.082 175.454 176.519 0.028 0.000 0.984 124 W CA -0.218 57.147 57.345 0.034 0.000 1.314 124 W CB 0.466 29.951 29.460 0.042 0.000 0.945 124 W HN 0.040 nan 8.180 nan 0.000 0.596 125 L N 3.177 124.022 121.223 -0.631 0.000 2.526 125 L HA 0.359 4.701 4.340 0.003 0.000 0.263 125 L C 0.034 176.651 176.870 -0.421 0.000 0.943 125 L CA -1.137 53.378 54.840 -0.542 0.000 0.859 125 L CB 1.849 43.380 42.059 -0.881 0.000 1.313 125 L HN 0.085 nan 8.230 nan 0.000 0.406 126 K N 2.444 122.677 120.400 -0.279 0.000 2.414 126 K HA 0.647 4.969 4.320 0.003 0.000 0.272 126 K C -0.011 176.450 176.600 -0.232 0.000 0.993 126 K CA 0.084 56.230 56.287 -0.234 0.000 0.964 126 K CB 0.583 32.949 32.500 -0.224 0.000 0.925 126 K HN 0.676 nan 8.250 nan 0.000 0.487 127 G N 0.504 109.187 108.800 -0.196 0.000 2.658 127 G HA2 0.324 4.286 3.960 0.003 0.000 0.292 127 G HA3 0.324 4.286 3.960 0.003 0.000 0.292 127 G C -0.946 173.855 174.900 -0.165 0.000 1.320 127 G CA -0.730 44.260 45.100 -0.184 0.000 0.933 127 G HN 0.706 nan 8.290 nan 0.000 0.476 128 D N -0.425 119.869 120.400 -0.176 0.000 2.525 128 D HA 0.127 4.769 4.640 0.003 0.000 0.231 128 D C 0.081 176.287 176.300 -0.156 0.000 1.216 128 D CA 0.353 54.257 54.000 -0.160 0.000 0.813 128 D CB 1.264 41.954 40.800 -0.183 0.000 1.108 128 D HN 0.248 nan 8.370 nan 0.000 0.524 129 T N 3.528 117.986 114.554 -0.160 0.000 2.771 129 T HA 0.390 4.742 4.350 0.003 0.000 0.281 129 T C -2.461 172.139 174.700 -0.166 0.000 0.982 129 T CA -1.276 60.736 62.100 -0.148 0.000 0.978 129 T CB 2.642 71.427 68.868 -0.139 0.000 0.930 129 T HN -0.074 nan 8.240 nan 0.000 0.447 130 P HA 0.366 nan 4.420 nan 0.000 0.278 130 P C -0.612 176.451 177.300 -0.396 0.000 1.258 130 P CA -0.528 62.365 63.100 -0.345 0.000 0.811 130 P CB 0.850 32.244 31.700 -0.511 0.000 1.063 131 D N -0.375 119.832 120.400 -0.321 0.000 2.312 131 D HA 0.275 4.917 4.640 0.003 0.000 0.248 131 D C -1.168 174.886 176.300 -0.410 0.000 1.086 131 D CA -0.038 53.845 54.000 -0.195 0.000 0.948 131 D CB 0.231 41.033 40.800 0.002 0.000 1.162 131 D HN 0.201 nan 8.370 nan 0.000 0.446 132 Y N 1.378 121.661 120.300 -0.029 0.000 2.445 132 Y HA 0.317 4.869 4.550 0.003 0.000 0.332 132 Y C -1.964 173.930 175.900 -0.010 0.000 1.037 132 Y CA -2.058 56.031 58.100 -0.018 0.000 1.296 132 Y CB 1.330 39.778 38.460 -0.019 0.000 1.099 132 Y HN 0.165 nan 8.280 nan 0.000 0.496 133 P HA 0.047 nan 4.420 nan 0.000 0.272 133 P C -0.252 177.095 177.300 0.079 0.000 1.230 133 P CA -0.261 62.875 63.100 0.060 0.000 0.788 133 P CB 1.245 32.960 31.700 0.026 0.000 0.949 134 E N 1.542 121.780 120.200 0.064 0.000 1.858 134 E HA 0.149 4.500 4.350 0.003 0.000 0.278 134 E C 1.462 178.092 176.600 0.049 0.000 1.172 134 E CA 0.509 56.952 56.400 0.072 0.000 1.127 134 E CB -1.077 28.668 29.700 0.074 0.000 1.084 134 E HN 0.748 nan 8.360 nan 0.000 0.455 135 G N 4.635 113.464 108.800 0.048 0.000 2.677 135 G HA2 -0.305 3.656 3.960 0.003 0.000 0.321 135 G HA3 -0.305 3.656 3.960 0.003 0.000 0.321 135 G C -1.850 173.065 174.900 0.025 0.000 1.181 135 G CA -0.186 44.935 45.100 0.035 0.000 0.965 135 G HN 0.492 nan 8.290 nan 0.000 0.548 136 P HA 0.535 nan 4.420 nan 0.000 0.276 136 P C -0.363 176.945 177.300 0.013 0.000 1.235 136 P CA -0.319 62.790 63.100 0.016 0.000 0.772 136 P CB 1.458 33.168 31.700 0.017 0.000 0.871 137 V N 3.755 123.673 119.914 0.006 0.000 2.284 137 V HA 0.074 4.196 4.120 0.003 0.000 0.260 137 V C 0.455 176.554 176.094 0.008 0.000 1.084 137 V CA -0.462 61.837 62.300 -0.001 0.000 0.894 137 V CB -0.308 31.505 31.823 -0.016 0.000 1.119 137 V HN 0.495 nan 8.190 nan 0.000 0.484 138 D N 5.729 126.141 120.400 0.019 0.000 2.406 138 D HA 0.112 4.754 4.640 0.003 0.000 0.234 138 D C -2.039 174.299 176.300 0.063 0.000 1.196 138 D CA -0.775 53.248 54.000 0.037 0.000 0.881 138 D CB 0.329 41.153 40.800 0.039 0.000 1.205 138 D HN 0.304 nan 8.370 nan 0.000 0.453 139 P HA -0.049 nan 4.420 nan 0.000 0.261 139 P C -0.662 176.793 177.300 0.258 0.000 1.158 139 P CA 0.658 63.847 63.100 0.149 0.000 0.758 139 P CB 0.142 31.944 31.700 0.171 0.000 0.763 140 Q N 1.565 121.518 119.800 0.255 0.000 2.534 140 Q HA 0.449 4.791 4.340 0.003 0.000 0.290 140 Q C -1.530 174.663 176.000 0.321 0.000 0.991 140 Q CA -1.116 54.895 55.803 0.347 0.000 0.783 140 Q CB 0.856 29.669 28.738 0.124 0.000 1.470 140 Q HN 0.262 nan 8.270 nan 0.000 0.406 141 Y N 1.538 122.016 120.300 0.297 0.000 2.309 141 Y HA 0.348 4.900 4.550 0.003 0.000 0.327 141 Y C -2.174 173.765 175.900 0.065 0.000 1.172 141 Y CA -1.741 56.470 58.100 0.184 0.000 1.280 141 Y CB 1.061 39.664 38.460 0.239 0.000 1.234 141 Y HN 0.517 nan 8.280 nan 0.000 0.512 142 P HA 0.126 nan 4.420 nan 0.000 0.259 142 P C -0.108 177.124 177.300 -0.113 0.000 1.163 142 P CA 1.822 64.726 63.100 -0.327 0.000 0.760 142 P CB -0.037 31.399 31.700 -0.439 0.000 0.762 143 G N 2.159 110.790 108.800 -0.282 0.000 2.362 143 G HA2 -0.115 3.847 3.960 0.003 0.000 0.517 143 G HA3 -0.115 3.847 3.960 0.003 0.000 0.517 143 G C -0.238 174.244 174.900 -0.696 0.000 1.256 143 G CA -0.712 44.164 45.100 -0.374 0.000 1.027 143 G HN 0.266 nan 8.290 nan 0.000 0.491 144 F N 0.065 120.019 119.950 0.008 0.000 2.717 144 F HA 0.315 4.843 4.527 0.003 0.000 0.297 144 F C 2.774 178.501 175.800 -0.123 0.000 1.113 144 F CA 0.319 58.099 58.000 -0.366 0.000 1.319 144 F CB 0.060 38.602 39.000 -0.763 0.000 1.097 144 F HN 0.194 nan 8.300 nan 0.000 0.595 145 M N 0.019 119.818 119.600 0.332 0.000 2.229 145 M HA -0.063 4.418 4.480 0.003 0.000 0.264 145 M C 1.939 178.377 176.300 0.230 0.000 1.063 145 M CA 1.720 57.246 55.300 0.378 0.000 1.114 145 M CB -1.771 31.037 32.600 0.347 0.000 1.387 145 M HN 0.237 nan 8.290 nan 0.000 0.420 146 T N -3.119 111.474 114.554 0.065 0.000 3.129 146 T HA 0.194 4.546 4.350 0.003 0.000 0.267 146 T C 0.749 175.386 174.700 -0.104 0.000 1.018 146 T CA -0.435 61.584 62.100 -0.135 0.000 0.903 146 T CB 0.041 68.699 68.868 -0.349 0.000 1.067 146 T HN 0.221 nan 8.240 nan 0.000 0.549 147 R N 1.386 121.846 120.500 -0.066 0.000 2.357 147 R HA 0.405 4.746 4.340 0.003 0.000 0.330 147 R C 1.252 177.539 176.300 -0.021 0.000 1.102 147 R CA 1.085 57.128 56.100 -0.096 0.000 0.974 147 R CB -0.850 29.326 30.300 -0.207 0.000 1.002 147 R HN 0.545 nan 8.270 nan 0.000 0.463 148 G N 4.203 113.006 108.800 0.006 0.000 2.136 148 G HA2 -0.288 3.673 3.960 0.003 0.000 0.242 148 G HA3 -0.288 3.673 3.960 0.003 0.000 0.242 148 G C 0.505 175.462 174.900 0.095 0.000 0.989 148 G CA 0.203 45.331 45.100 0.047 0.000 0.682 148 G HN 0.713 nan 8.290 nan 0.000 0.522 149 I N -0.008 120.567 120.570 0.008 0.000 2.916 149 I HA 0.080 4.251 4.170 0.003 0.000 0.267 149 I C 2.198 178.164 176.117 -0.251 0.000 1.263 149 I CA 0.787 61.955 61.300 -0.220 0.000 1.471 149 I CB 0.015 37.739 38.000 -0.459 0.000 1.089 149 I HN 0.359 nan 8.210 nan 0.000 0.468 150 L N 0.054 121.199 121.223 -0.130 0.000 2.599 150 L HA 0.078 4.419 4.340 0.003 0.000 0.230 150 L C -0.159 176.676 176.870 -0.058 0.000 1.141 150 L CA 0.247 55.041 54.840 -0.076 0.000 0.877 150 L CB -0.316 41.729 42.059 -0.023 0.000 1.009 150 L HN 0.253 nan 8.230 nan 0.000 0.447 151 D N -1.322 119.040 120.400 -0.064 0.000 2.871 151 D HA 0.140 4.782 4.640 0.003 0.000 0.209 151 D C -2.228 174.039 176.300 -0.055 0.000 1.292 151 D CA -1.444 52.521 54.000 -0.058 0.000 0.869 151 D CB 2.022 42.809 40.800 -0.022 0.000 1.663 151 D HN -0.344 nan 8.370 nan 0.000 0.557 152 P HA -0.104 nan 4.420 nan 0.000 0.219 152 P C 1.226 178.610 177.300 0.139 0.000 1.146 152 P CA 0.802 63.826 63.100 -0.127 0.000 0.808 152 P CB 0.444 31.516 31.700 -1.047 0.000 0.779 153 R N -0.249 120.312 120.500 0.102 0.000 2.148 153 R HA -0.044 4.298 4.340 0.003 0.000 0.227 153 R C 2.003 178.381 176.300 0.130 0.000 1.103 153 R CA 1.910 58.126 56.100 0.193 0.000 0.983 153 R CB -0.716 29.657 30.300 0.121 0.000 0.874 153 R HN 0.323 nan 8.270 nan 0.000 0.451 154 T N -3.736 110.871 114.554 0.089 0.000 3.069 154 T HA 0.058 4.410 4.350 0.003 0.000 0.252 154 T C 0.170 174.893 174.700 0.038 0.000 1.053 154 T CA -0.366 61.764 62.100 0.050 0.000 0.964 154 T CB -0.086 68.804 68.868 0.037 0.000 1.005 154 T HN 0.005 nan 8.240 nan 0.000 0.532 155 Y N 2.273 122.507 120.300 -0.110 0.000 2.442 155 Y HA 0.254 4.805 4.550 0.002 0.000 0.330 155 Y C 1.320 177.053 175.900 -0.278 0.000 1.129 155 Y CA -2.208 55.750 58.100 -0.236 0.000 1.365 155 Y CB 0.328 38.522 38.460 -0.443 0.000 1.233 155 Y HN 0.181 nan 8.280 nan 0.000 0.529 156 Y N 4.966 124.720 120.300 -0.909 0.000 2.062 156 Y HA -0.387 4.165 4.550 0.003 0.000 0.276 156 Y C 1.268 176.641 175.900 -0.879 0.000 1.189 156 Y CA 2.357 59.952 58.100 -0.842 0.000 1.130 156 Y CB -0.664 37.275 38.460 -0.869 0.000 0.959 156 Y HN 0.752 nan 8.280 nan 0.000 0.499 157 Y N 0.069 119.673 120.300 -1.159 0.000 2.571 157 Y HA -0.033 4.519 4.550 0.004 0.000 0.294 157 Y C 2.637 178.157 175.900 -0.633 0.000 1.141 157 Y CA 1.112 58.587 58.100 -1.043 0.000 1.308 157 Y CB -0.491 37.360 38.460 -1.014 0.000 1.002 157 Y HN 0.125 nan 8.280 nan 0.000 0.551 158 R N 0.714 121.142 120.500 -0.120 0.000 2.081 158 R HA -0.161 4.181 4.340 0.003 0.000 0.235 158 R C 2.060 178.349 176.300 -0.019 0.000 1.131 158 R CA 1.537 57.847 56.100 0.350 0.000 0.960 158 R CB -0.000 30.475 30.300 0.291 0.000 0.856 158 R HN 0.286 nan 8.270 nan 0.000 0.436 159 R N -0.304 119.898 120.500 -0.497 0.000 2.073 159 R HA -0.047 4.295 4.340 0.003 0.000 0.229 159 R C 2.346 178.481 176.300 -0.275 0.000 1.120 159 R CA 1.397 57.121 56.100 -0.628 0.000 0.967 159 R CB -0.364 29.460 30.300 -0.793 0.000 0.862 159 R HN 0.086 nan 8.270 nan 0.000 0.436 160 V N 0.983 120.637 119.914 -0.433 0.000 2.295 160 V HA -0.233 3.889 4.120 0.003 0.000 0.246 160 V C 2.121 178.289 176.094 0.124 0.000 1.049 160 V CA 1.697 63.853 62.300 -0.239 0.000 1.024 160 V CB -0.535 31.055 31.823 -0.388 0.000 0.648 160 V HN 0.133 nan 8.190 nan 0.000 0.447 161 F N 0.923 120.918 119.950 0.076 0.000 2.186 161 F HA -0.112 4.417 4.527 0.004 0.000 0.299 161 F C 2.611 178.442 175.800 0.051 0.000 1.090 161 F CA 1.465 59.483 58.000 0.030 0.000 1.307 161 F CB -1.889 37.157 39.000 0.077 0.000 1.019 161 F HN 0.162 nan 8.300 nan 0.000 0.489 162 T N -0.261 114.521 114.554 0.380 0.000 2.708 162 T HA -0.173 4.179 4.350 0.003 0.000 0.266 162 T C 1.478 176.321 174.700 0.239 0.000 1.037 162 T CA 1.636 63.927 62.100 0.319 0.000 1.146 162 T CB -0.418 68.704 68.868 0.424 0.000 0.865 162 T HN 0.084 nan 8.240 nan 0.000 0.435 163 D N 1.626 122.160 120.400 0.223 0.000 2.133 163 D HA -0.118 4.523 4.640 0.003 0.000 0.192 163 D C 2.303 178.799 176.300 0.325 0.000 1.001 163 D CA 1.513 55.678 54.000 0.275 0.000 0.844 163 D CB -0.578 40.333 40.800 0.185 0.000 0.944 163 D HN 0.444 nan 8.370 nan 0.000 0.447 164 A N 0.310 123.238 122.820 0.179 0.000 1.930 164 A HA -0.102 4.219 4.320 0.003 0.000 0.217 164 A C 2.523 180.135 177.584 0.046 0.000 1.175 164 A CA 1.118 53.197 52.037 0.071 0.000 0.627 164 A CB -0.623 18.166 19.000 -0.352 0.000 0.815 164 A HN 0.160 nan 8.150 nan 0.000 0.443 165 V N 0.306 120.229 119.914 0.015 0.000 2.358 165 V HA -0.215 3.907 4.120 0.003 0.000 0.246 165 V C 2.676 178.764 176.094 -0.010 0.000 1.047 165 V CA 1.911 64.205 62.300 -0.010 0.000 1.035 165 V CB -0.764 31.061 31.823 0.003 0.000 0.658 165 V HN 0.459 nan 8.190 nan 0.000 0.452 166 R N 0.335 120.870 120.500 0.058 0.000 2.120 166 R HA -0.032 4.310 4.340 0.003 0.000 0.234 166 R C 2.359 178.496 176.300 -0.271 0.000 1.123 166 R CA 1.417 57.544 56.100 0.045 0.000 0.975 166 R CB -1.020 29.450 30.300 0.284 0.000 0.866 166 R HN 0.537 nan 8.270 nan 0.000 0.446 167 A N 0.810 123.377 122.820 -0.422 0.000 1.972 167 A HA -0.098 4.224 4.320 0.003 0.000 0.219 167 A C 2.408 179.433 177.584 -0.930 0.000 1.169 167 A CA 1.410 52.837 52.037 -1.017 0.000 0.635 167 A CB -0.412 18.308 19.000 -0.467 0.000 0.810 167 A HN 0.104 nan 8.150 nan 0.000 0.446 168 V N 0.229 119.868 119.914 -0.458 0.000 2.427 168 V HA -0.198 3.924 4.120 0.003 0.000 0.248 168 V C 2.422 178.340 176.094 -0.294 0.000 1.051 168 V CA 1.927 64.018 62.300 -0.349 0.000 1.048 168 V CB -0.750 30.976 31.823 -0.163 0.000 0.666 168 V HN 0.511 nan 8.190 nan 0.000 0.456 169 E N 0.679 120.737 120.200 -0.237 0.000 2.072 169 E HA -0.147 4.205 4.350 0.003 0.000 0.191 169 E C 2.406 178.925 176.600 -0.135 0.000 0.985 169 E CA 1.468 57.785 56.400 -0.140 0.000 0.801 169 E CB -0.426 29.232 29.700 -0.070 0.000 0.750 169 E HN 0.579 nan 8.360 nan 0.000 0.452 170 A N 1.727 124.388 122.820 -0.265 0.000 1.877 170 A HA -0.081 4.241 4.320 0.003 0.000 0.216 170 A C 2.462 180.091 177.584 0.075 0.000 1.186 170 A CA 2.029 54.002 52.037 -0.107 0.000 0.620 170 A CB -0.633 18.184 19.000 -0.305 0.000 0.822 170 A HN 0.266 nan 8.150 nan 0.000 0.443 171 A N 0.018 122.638 122.820 -0.334 0.000 1.883 171 A HA 0.086 4.408 4.320 0.003 0.000 0.217 171 A C 2.506 180.094 177.584 0.007 0.000 1.186 171 A CA 2.349 54.322 52.037 -0.106 0.000 0.624 171 A CB -1.147 17.625 19.000 -0.379 0.000 0.822 171 A HN 1.188 nan 8.150 nan 0.000 0.444 172 A N 0.134 122.917 122.820 -0.062 0.000 2.076 172 A HA -0.073 4.248 4.320 0.003 0.000 0.220 172 A C 2.407 179.996 177.584 0.008 0.000 1.160 172 A CA 2.195 54.213 52.037 -0.031 0.000 0.653 172 A CB -0.878 18.090 19.000 -0.053 0.000 0.801 172 A HN 1.088 nan 8.150 nan 0.000 0.455 173 S N -1.497 114.239 115.700 0.059 0.000 2.453 173 S HA 0.025 4.497 4.470 0.003 0.000 0.231 173 S C 0.519 175.129 174.600 0.016 0.000 1.005 173 S CA -0.080 58.167 58.200 0.078 0.000 0.949 173 S CB -0.550 62.756 63.200 0.176 0.000 0.774 173 S HN 0.349 nan 8.310 nan 0.000 0.510 174 F N 3.786 123.623 119.950 -0.188 0.000 2.495 174 F HA 0.368 4.897 4.527 0.003 0.000 0.365 174 F C -1.762 173.890 175.800 -0.247 0.000 1.090 174 F CA -2.268 55.483 58.000 -0.414 0.000 1.235 174 F CB 1.040 39.640 39.000 -0.667 0.000 1.119 174 F HN -0.003 nan 8.300 nan 0.000 0.562 175 P HA -0.168 nan 4.420 nan 0.000 0.218 175 P C 0.413 177.560 177.300 -0.255 0.000 1.149 175 P CA 1.546 64.392 63.100 -0.423 0.000 0.817 175 P CB 0.089 31.503 31.700 -0.476 0.000 0.785 176 Q N -1.089 118.585 119.800 -0.209 0.000 2.360 176 Q HA 0.116 4.457 4.340 0.003 0.000 0.202 176 Q C -0.029 176.008 176.000 0.061 0.000 0.915 176 Q CA -0.017 55.783 55.803 -0.004 0.000 0.943 176 Q CB 0.231 29.033 28.738 0.107 0.000 1.064 176 Q HN 0.087 nan 8.270 nan 0.000 0.511 177 V N 2.424 122.384 119.914 0.076 0.000 2.455 177 V HA 0.020 4.141 4.120 0.003 0.000 0.273 177 V C -0.032 176.042 176.094 -0.033 0.000 1.045 177 V CA -0.483 61.836 62.300 0.032 0.000 0.976 177 V CB 1.116 32.969 31.823 0.050 0.000 0.993 177 V HN 0.126 nan 8.190 nan 0.000 0.475 178 D N 4.259 124.619 120.400 -0.067 0.000 2.338 178 D HA 0.104 4.746 4.640 0.003 0.000 0.255 178 D C 1.072 177.303 176.300 -0.115 0.000 1.237 178 D CA 0.171 54.110 54.000 -0.103 0.000 0.883 178 D CB 1.198 41.911 40.800 -0.144 0.000 1.087 178 D HN 0.582 nan 8.370 nan 0.000 0.485 179 Q N 2.283 122.028 119.800 -0.092 0.000 2.436 179 Q HA -0.081 4.261 4.340 0.003 0.000 0.209 179 Q C 0.724 176.665 176.000 -0.098 0.000 0.965 179 Q CA 0.642 56.395 55.803 -0.083 0.000 0.910 179 Q CB 0.457 29.159 28.738 -0.060 0.000 0.980 179 Q HN 0.543 nan 8.270 nan 0.000 0.491 180 E N 0.517 120.638 120.200 -0.132 0.000 2.481 180 E HA -0.008 4.343 4.350 0.003 0.000 0.195 180 E C 0.325 176.739 176.600 -0.309 0.000 1.047 180 E CA 0.457 56.765 56.400 -0.154 0.000 0.867 180 E CB 0.316 29.934 29.700 -0.137 0.000 0.858 180 E HN 0.236 nan 8.360 nan 0.000 0.513 181 R N 0.516 120.782 120.500 -0.391 0.000 2.701 181 R HA 0.383 4.725 4.340 0.003 0.000 0.281 181 R C -0.340 175.806 176.300 -0.256 0.000 1.367 181 R CA -0.131 55.547 56.100 -0.704 0.000 1.510 181 R CB 0.570 30.284 30.300 -0.977 0.000 1.306 181 R HN -0.053 nan 8.270 nan 0.000 0.682 182 I N 1.591 122.102 120.570 -0.098 0.000 2.312 182 I HA 0.252 4.423 4.170 0.003 0.000 0.290 182 I C -0.019 176.128 176.117 0.049 0.000 1.008 182 I CA -0.880 60.405 61.300 -0.026 0.000 1.226 182 I CB 1.670 39.638 38.000 -0.053 0.000 1.371 182 I HN -0.123 nan 8.210 nan 0.000 0.468 183 V N 7.236 127.170 119.914 0.033 0.000 2.483 183 V HA 0.451 4.573 4.120 0.003 0.000 0.295 183 V C 0.119 176.153 176.094 -0.099 0.000 1.035 183 V CA -0.713 61.592 62.300 0.007 0.000 0.896 183 V CB 1.794 33.585 31.823 -0.053 0.000 0.986 183 V HN 0.533 nan 8.190 nan 0.000 0.447 184 I N 1.800 122.332 120.570 -0.062 0.000 2.359 184 I HA 0.963 5.135 4.170 0.003 0.000 0.294 184 I C -0.073 176.000 176.117 -0.073 0.000 0.987 184 I CA -0.516 60.748 61.300 -0.060 0.000 1.225 184 I CB 1.654 39.700 38.000 0.076 0.000 1.366 184 I HN 0.629 nan 8.210 nan 0.000 0.466 185 A N 4.135 126.894 122.820 -0.100 0.000 2.455 185 A HA 0.976 5.297 4.320 0.003 0.000 0.300 185 A C -0.399 177.220 177.584 0.058 0.000 1.040 185 A CA -0.254 51.742 52.037 -0.067 0.000 0.697 185 A CB 1.651 20.555 19.000 -0.160 0.000 1.265 185 A HN 1.272 nan 8.150 nan 0.000 0.407 186 G N -0.201 108.655 108.800 0.094 0.000 2.616 186 G HA2 0.677 4.639 3.960 0.003 0.000 0.294 186 G HA3 0.677 4.639 3.960 0.003 0.000 0.294 186 G C -0.417 174.548 174.900 0.109 0.000 1.489 186 G CA 0.314 45.515 45.100 0.167 0.000 0.836 186 G HN 1.460 nan 8.290 nan 0.000 0.527 190 G N 0.588 109.598 108.800 0.350 0.000 2.450 190 G HA2 -0.191 3.770 3.960 0.003 0.000 0.220 190 G HA3 -0.191 3.770 3.960 0.003 0.000 0.220 190 G C 1.103 176.140 174.900 0.229 0.000 1.130 190 G CA 1.157 46.451 45.100 0.325 0.000 0.760 190 G HN 0.467 nan 8.290 nan 0.000 0.557 191 G N 0.650 109.558 108.800 0.179 0.000 2.402 191 G HA2 0.099 4.061 3.960 0.003 0.000 0.216 191 G HA3 0.099 4.061 3.960 0.003 0.000 0.216 191 G C 1.737 176.661 174.900 0.039 0.000 1.162 191 G CA 1.273 46.418 45.100 0.076 0.000 0.777 191 G HN 0.553 nan 8.290 nan 0.000 0.539 192 G N 0.922 109.789 108.800 0.113 0.000 2.408 192 G HA2 -0.096 3.866 3.960 0.003 0.000 0.217 192 G HA3 -0.096 3.866 3.960 0.003 0.000 0.217 192 G C 1.756 176.586 174.900 -0.116 0.000 1.150 192 G CA 0.684 45.823 45.100 0.065 0.000 0.776 192 G HN 0.434 nan 8.290 nan 0.000 0.542 193 I N 1.399 121.935 120.570 -0.057 0.000 2.179 193 I HA -0.161 4.011 4.170 0.003 0.000 0.242 193 I C 3.276 179.059 176.117 -0.556 0.000 1.088 193 I CA 1.062 62.174 61.300 -0.314 0.000 1.357 193 I CB -0.208 37.677 38.000 -0.192 0.000 1.051 193 I HN 0.227 nan 8.210 nan 0.000 0.409 194 A N 0.473 123.124 122.820 -0.281 0.000 1.933 194 A HA -0.191 4.131 4.320 0.003 0.000 0.218 194 A C 2.227 179.686 177.584 -0.208 0.000 1.175 194 A CA 1.366 53.323 52.037 -0.133 0.000 0.628 194 A CB -0.693 18.371 19.000 0.107 0.000 0.814 194 A HN 0.353 nan 8.150 nan 0.000 0.444 195 L N -0.293 120.795 121.223 -0.224 0.000 2.046 195 L HA -0.053 4.289 4.340 0.003 0.000 0.208 195 L C 2.759 179.412 176.870 -0.362 0.000 1.077 195 L CA 1.981 56.729 54.840 -0.152 0.000 0.747 195 L CB -0.932 41.110 42.059 -0.029 0.000 0.896 195 L HN 0.364 nan 8.230 nan 0.000 0.432 196 A N -1.246 121.063 122.820 -0.850 0.000 1.883 196 A HA -0.174 4.147 4.320 0.003 0.000 0.217 196 A C 2.257 179.240 177.584 -1.003 0.000 1.186 196 A CA 2.109 53.134 52.037 -1.688 0.000 0.624 196 A CB -1.084 16.444 19.000 -2.452 0.000 0.822 196 A HN 0.280 nan 8.150 nan 0.000 0.444 197 V N 1.100 120.615 119.914 -0.665 0.000 2.490 197 V HA -0.241 3.881 4.120 0.003 0.000 0.250 197 V C 2.950 178.923 176.094 -0.203 0.000 1.061 197 V CA 2.232 64.311 62.300 -0.369 0.000 1.064 197 V CB -1.046 30.630 31.823 -0.245 0.000 0.670 197 V HN 0.839 nan 8.190 nan 0.000 0.461 198 S N 1.224 116.836 115.700 -0.146 0.000 2.400 198 S HA -0.180 4.292 4.470 0.003 0.000 0.232 198 S C 1.931 176.519 174.600 -0.020 0.000 1.025 198 S CA 1.577 59.772 58.200 -0.010 0.000 0.993 198 S CB -0.384 62.896 63.200 0.133 0.000 0.808 198 S HN 0.601 nan 8.310 nan 0.000 0.478 199 A N 0.748 123.524 122.820 -0.074 0.000 1.997 199 A HA 0.502 4.824 4.320 0.003 0.000 0.212 199 A C 2.143 179.714 177.584 -0.023 0.000 1.178 199 A CA 0.440 52.473 52.037 -0.006 0.000 0.698 199 A CB -0.301 18.785 19.000 0.143 0.000 0.842 199 A HN 0.512 nan 8.150 nan 0.000 0.458 200 L N -0.938 120.211 121.223 -0.123 0.000 2.463 200 L HA 0.145 4.486 4.340 0.003 0.000 0.219 200 L C 1.264 178.103 176.870 -0.052 0.000 1.088 200 L CA 0.218 55.000 54.840 -0.096 0.000 0.849 200 L CB 0.212 42.133 42.059 -0.229 0.000 1.012 200 L HN 0.319 nan 8.230 nan 0.000 0.468 201 S N -0.275 115.385 115.700 -0.065 0.000 2.586 201 S HA 0.203 4.675 4.470 0.003 0.000 0.274 201 S C 0.897 175.488 174.600 -0.014 0.000 1.281 201 S CA -0.582 57.596 58.200 -0.037 0.000 1.035 201 S CB 0.899 64.071 63.200 -0.046 0.000 0.962 201 S HN 0.042 nan 8.310 nan 0.000 0.512 202 K N 2.814 123.210 120.400 -0.007 0.000 2.354 202 K HA 0.222 4.544 4.320 0.003 0.000 0.194 202 K C 1.040 177.638 176.600 -0.002 0.000 1.038 202 K CA 0.203 56.491 56.287 0.001 0.000 1.052 202 K CB 0.154 32.657 32.500 0.005 0.000 0.861 202 K HN 0.519 nan 8.250 nan 0.000 0.535 203 K N 0.761 121.153 120.400 -0.013 0.000 2.334 203 K HA 0.177 4.499 4.320 0.003 0.000 0.195 203 K C 0.715 177.308 176.600 -0.013 0.000 1.045 203 K CA 0.031 56.306 56.287 -0.020 0.000 1.004 203 K CB 0.539 33.014 32.500 -0.041 0.000 0.837 203 K HN -0.023 nan 8.250 nan 0.000 0.510 204 A N 2.022 124.840 122.820 -0.003 0.000 2.440 204 A HA 0.100 4.422 4.320 0.003 0.000 0.251 204 A C 0.828 178.447 177.584 0.058 0.000 1.089 204 A CA 0.135 52.183 52.037 0.019 0.000 0.779 204 A CB 0.419 19.432 19.000 0.021 0.000 1.022 204 A HN 0.014 nan 8.150 nan 0.000 0.492 205 K N 0.518 120.977 120.400 0.098 0.000 2.399 205 K HA 0.399 4.720 4.320 0.003 0.000 0.196 205 K C 0.293 177.027 176.600 0.223 0.000 1.103 205 K CA 1.115 57.501 56.287 0.166 0.000 0.986 205 K CB 0.750 33.366 32.500 0.193 0.000 0.952 205 K HN 0.847 nan 8.250 nan 0.000 0.541 206 A N 1.074 124.017 122.820 0.204 0.000 2.594 206 A HA 0.608 4.930 4.320 0.003 0.000 0.295 206 A C -1.965 175.684 177.584 0.109 0.000 1.071 206 A CA -0.730 51.416 52.037 0.182 0.000 0.685 206 A CB 1.383 20.489 19.000 0.176 0.000 1.285 206 A HN 0.071 nan 8.150 nan 0.000 0.405 207 L N 1.459 122.726 121.223 0.074 0.000 2.333 207 L HA 0.745 5.087 4.340 0.003 0.000 0.280 207 L C -1.438 175.337 176.870 -0.158 0.000 1.004 207 L CA -0.375 54.438 54.840 -0.046 0.000 0.820 207 L CB 1.242 43.259 42.059 -0.072 0.000 1.247 207 L HN 0.589 nan 8.230 nan 0.000 0.416 208 L N 5.568 126.686 121.223 -0.175 0.000 2.280 208 L HA 0.472 4.813 4.340 0.003 0.000 0.287 208 L C -0.799 175.915 176.870 -0.259 0.000 1.023 208 L CA -0.437 54.271 54.840 -0.219 0.000 0.819 208 L CB 1.509 43.504 42.059 -0.106 0.000 1.212 208 L HN 0.683 nan 8.230 nan 0.000 0.420 209 C N 3.091 122.131 119.300 -0.433 0.000 2.534 209 C HA 0.409 4.871 4.460 0.003 0.000 0.309 209 C C -0.554 174.230 174.990 -0.342 0.000 1.072 209 C CA -0.647 58.068 59.018 -0.505 0.000 1.441 209 C CB 0.054 27.113 27.740 -1.133 0.000 1.906 209 C HN 0.666 nan 8.230 nan 0.000 0.429 210 D N 3.048 123.364 120.400 -0.141 0.000 2.168 210 D HA 0.312 4.954 4.640 0.003 0.000 0.246 210 D C 0.808 177.107 176.300 -0.000 0.000 1.050 210 D CA 0.343 54.307 54.000 -0.060 0.000 0.857 210 D CB 1.957 42.727 40.800 -0.050 0.000 1.169 210 D HN 1.014 nan 8.370 nan 0.000 0.453 211 V N 0.312 120.249 119.914 0.039 0.000 5.482 211 V HA -0.162 3.959 4.120 0.003 0.000 0.262 211 V C -2.377 173.846 176.094 0.215 0.000 0.664 211 V CA -0.643 61.725 62.300 0.114 0.000 0.609 211 V CB -2.062 29.759 31.823 -0.005 0.000 0.306 211 V HN 0.479 nan 8.190 nan 0.000 0.731 212 P HA 0.349 nan 4.420 nan 0.000 0.271 212 P C -0.391 177.120 177.300 0.352 0.000 1.216 212 P CA 0.033 63.277 63.100 0.240 0.000 0.771 212 P CB 1.140 32.950 31.700 0.183 0.000 0.864 213 F N 4.645 124.696 119.950 0.168 0.000 2.457 213 F HA 0.396 4.924 4.527 0.002 0.000 0.330 213 F C 0.852 176.727 175.800 0.126 0.000 1.069 213 F CA -0.768 57.312 58.000 0.133 0.000 1.009 213 F CB 0.567 39.596 39.000 0.049 0.000 1.276 213 F HN 0.256 nan 8.300 nan 0.000 0.492 214 L N 1.755 122.622 121.223 -0.593 0.000 3.754 214 L HA -0.260 4.082 4.340 0.003 0.000 0.410 214 L C -1.215 175.363 176.870 -0.487 0.000 1.230 214 L CA -0.230 54.302 54.840 -0.513 0.000 0.901 214 L CB -2.437 39.568 42.059 -0.090 0.000 1.982 214 L HN 0.563 nan 8.230 nan 0.000 0.822 215 C N -0.314 118.732 119.300 -0.423 0.000 2.431 215 C HA 0.599 5.061 4.460 0.003 0.000 0.321 215 C C 1.019 175.908 174.990 -0.169 0.000 1.202 215 C CA -0.451 58.460 59.018 -0.177 0.000 1.398 215 C CB 1.044 28.839 27.740 0.093 0.000 2.047 215 C HN 0.554 nan 8.230 nan 0.000 0.465 216 H N 1.724 120.681 119.070 -0.189 0.000 2.672 216 H HA -0.167 4.391 4.556 0.003 0.000 0.325 216 H C 0.327 175.616 175.328 -0.066 0.000 1.158 216 H CA 0.186 56.204 56.048 -0.051 0.000 1.134 216 H CB -1.426 28.358 29.762 0.036 0.000 1.553 216 H HN 0.734 nan 8.280 nan 0.000 0.419 217 F N 0.461 120.503 119.950 0.153 0.000 2.154 217 F HA -0.219 4.311 4.527 0.005 0.000 0.301 217 F C 2.695 178.546 175.800 0.084 0.000 1.087 217 F CA 2.027 60.082 58.000 0.092 0.000 1.274 217 F CB -0.335 38.840 39.000 0.292 0.000 1.009 217 F HN 0.295 nan 8.300 nan 0.000 0.485 218 R N 0.574 121.217 120.500 0.239 0.000 2.075 218 R HA -0.131 4.211 4.340 0.003 0.000 0.232 218 R C 2.277 178.464 176.300 -0.189 0.000 1.126 218 R CA 1.438 57.476 56.100 -0.103 0.000 0.963 218 R CB -0.318 29.779 30.300 -0.340 0.000 0.858 218 R HN 0.144 nan 8.270 nan 0.000 0.435 219 R N 0.053 120.315 120.500 -0.397 0.000 2.073 219 R HA 0.099 4.440 4.340 0.003 0.000 0.229 219 R C 1.999 178.138 176.300 -0.269 0.000 1.120 219 R CA 1.667 57.513 56.100 -0.423 0.000 0.967 219 R CB -0.750 29.014 30.300 -0.894 0.000 0.862 219 R HN 0.251 nan 8.270 nan 0.000 0.436 220 A N 0.134 122.744 122.820 -0.349 0.000 1.903 220 A HA -0.175 4.146 4.320 0.003 0.000 0.219 220 A C 2.339 179.783 177.584 -0.233 0.000 1.191 220 A CA 2.032 53.797 52.037 -0.454 0.000 0.638 220 A CB -1.005 17.234 19.000 -1.268 0.000 0.823 220 A HN 0.242 nan 8.150 nan 0.000 0.451 221 V N -0.631 119.212 119.914 -0.118 0.000 2.809 221 V HA -0.180 3.942 4.120 0.003 0.000 0.256 221 V C 2.207 178.325 176.094 0.039 0.000 1.080 221 V CA 2.108 64.435 62.300 0.045 0.000 1.102 221 V CB -0.464 31.479 31.823 0.199 0.000 0.705 221 V HN 0.702 nan 8.190 nan 0.000 0.475 222 Q N -1.481 118.317 119.800 -0.003 0.000 2.282 222 Q HA 0.239 4.581 4.340 0.003 0.000 0.206 222 Q C 1.808 177.813 176.000 0.007 0.000 0.878 222 Q CA 0.188 55.990 55.803 -0.000 0.000 0.944 222 Q CB 0.696 29.418 28.738 -0.026 0.000 1.100 222 Q HN 0.482 nan 8.270 nan 0.000 0.509 223 L N -0.165 121.066 121.223 0.012 0.000 2.362 223 L HA 0.212 4.553 4.340 0.003 0.000 0.204 223 L C 0.535 177.443 176.870 0.063 0.000 1.060 223 L CA 0.354 55.233 54.840 0.065 0.000 0.827 223 L CB 0.917 43.039 42.059 0.105 0.000 1.027 223 L HN 0.069 nan 8.230 nan 0.000 0.474 224 V N -2.823 117.118 119.914 0.045 0.000 2.864 224 V HA 0.418 4.540 4.120 0.003 0.000 0.314 224 V C -0.449 175.665 176.094 0.034 0.000 1.073 224 V CA -0.616 61.693 62.300 0.014 0.000 0.956 224 V CB 1.764 33.608 31.823 0.036 0.000 1.023 224 V HN 0.325 nan 8.190 nan 0.000 0.435 225 D N 0.615 121.022 120.400 0.011 0.000 2.462 225 D HA 0.116 4.757 4.640 0.003 0.000 0.221 225 D C 0.758 177.080 176.300 0.037 0.000 1.173 225 D CA 0.505 54.518 54.000 0.021 0.000 0.831 225 D CB -0.139 40.671 40.800 0.016 0.000 1.001 225 D HN 0.868 nan 8.370 nan 0.000 0.499 226 T N -2.194 112.388 114.554 0.047 0.000 2.899 226 T HA 0.140 4.492 4.350 0.003 0.000 0.295 226 T C 0.396 175.139 174.700 0.071 0.000 1.033 226 T CA -0.478 61.667 62.100 0.075 0.000 1.084 226 T CB 0.979 69.863 68.868 0.026 0.000 0.979 226 T HN 0.107 nan 8.240 nan 0.000 0.532 227 H N 2.208 121.279 119.070 0.002 0.000 2.629 227 H HA 0.188 4.746 4.556 0.003 0.000 0.357 227 H C -1.432 173.776 175.328 -0.200 0.000 1.121 227 H CA -1.626 54.401 56.048 -0.035 0.000 1.406 227 H CB 1.324 31.091 29.762 0.008 0.000 1.456 227 H HN 0.560 nan 8.280 nan 0.000 0.579 228 P HA -0.023 nan 4.420 nan 0.000 0.245 228 P C 0.748 178.033 177.300 -0.025 0.000 1.206 228 P CA 0.514 63.476 63.100 -0.230 0.000 0.781 228 P CB 0.106 31.303 31.700 -0.837 0.000 0.994 229 Y N 1.236 121.652 120.300 0.193 0.000 2.256 229 Y HA -0.141 4.411 4.550 0.002 0.000 0.288 229 Y C 2.606 178.509 175.900 0.005 0.000 1.155 229 Y CA 1.044 59.258 58.100 0.189 0.000 1.203 229 Y CB -1.654 36.936 38.460 0.216 0.000 0.980 229 Y HN -0.032 nan 8.280 nan 0.000 0.530 230 A N 0.055 122.858 122.820 -0.028 0.000 2.076 230 A HA -0.220 4.102 4.320 0.003 0.000 0.220 230 A C 2.083 179.479 177.584 -0.313 0.000 1.160 230 A CA 1.587 53.494 52.037 -0.217 0.000 0.653 230 A CB -0.597 18.174 19.000 -0.382 0.000 0.801 230 A HN 0.559 nan 8.150 nan 0.000 0.455 231 E N -0.347 119.701 120.200 -0.254 0.000 2.085 231 E HA -0.202 4.149 4.350 0.003 0.000 0.194 231 E C 1.752 178.295 176.600 -0.094 0.000 0.994 231 E CA 1.429 57.752 56.400 -0.127 0.000 0.801 231 E CB -0.306 29.495 29.700 0.167 0.000 0.743 231 E HN 0.761 nan 8.360 nan 0.000 0.453 232 I N 0.825 121.396 120.570 0.002 0.000 2.202 232 I HA -0.226 3.946 4.170 0.003 0.000 0.242 232 I C 2.429 178.560 176.117 0.023 0.000 1.091 232 I CA 1.166 62.467 61.300 0.002 0.000 1.368 232 I CB -0.352 37.657 38.000 0.016 0.000 1.058 232 I HN 0.069 nan 8.210 nan 0.000 0.410 233 T N 0.753 115.311 114.554 0.007 0.000 2.684 233 T HA -0.150 4.202 4.350 0.003 0.000 0.267 233 T C 1.709 176.381 174.700 -0.047 0.000 1.036 233 T CA 1.580 63.686 62.100 0.011 0.000 1.148 233 T CB -0.403 68.467 68.868 0.004 0.000 0.863 233 T HN 0.271 nan 8.240 nan 0.000 0.436 234 N N 0.827 119.407 118.700 -0.199 0.000 2.120 234 N HA -0.013 4.729 4.740 0.003 0.000 0.188 234 N C 1.491 176.910 175.510 -0.152 0.000 1.024 234 N CA 0.729 53.588 53.050 -0.318 0.000 0.852 234 N CB -0.690 37.259 38.487 -0.897 0.000 1.003 234 N HN 0.377 nan 8.380 nan 0.000 0.424 235 F N 1.638 121.470 119.950 -0.196 0.000 2.095 235 F HA -0.091 4.438 4.527 0.003 0.000 0.298 235 F C 1.998 177.847 175.800 0.082 0.000 1.104 235 F CA 1.172 59.203 58.000 0.052 0.000 1.232 235 F CB -0.232 38.810 39.000 0.071 0.000 0.987 235 F HN -0.055 nan 8.300 nan 0.000 0.475 236 L N 0.023 121.384 121.223 0.230 0.000 2.083 236 L HA -0.223 4.118 4.340 0.003 0.000 0.209 236 L C 2.378 179.269 176.870 0.034 0.000 1.083 236 L CA 1.382 56.307 54.840 0.142 0.000 0.752 236 L CB -0.688 41.458 42.059 0.145 0.000 0.899 236 L HN 0.056 nan 8.230 nan 0.000 0.433 237 K N -0.701 119.698 120.400 -0.003 0.000 2.152 237 K HA -0.140 4.182 4.320 0.003 0.000 0.206 237 K C 1.981 178.534 176.600 -0.079 0.000 1.048 237 K CA 1.763 58.031 56.287 -0.032 0.000 0.933 237 K CB -0.128 32.349 32.500 -0.039 0.000 0.721 237 K HN 0.334 nan 8.250 nan 0.000 0.447 238 T N -0.602 113.859 114.554 -0.155 0.000 2.925 238 T HA 0.003 4.355 4.350 0.003 0.000 0.245 238 T C 0.591 175.074 174.700 -0.361 0.000 1.025 238 T CA 0.532 62.461 62.100 -0.286 0.000 1.149 238 T CB 0.021 68.647 68.868 -0.403 0.000 0.866 238 T HN 0.175 nan 8.240 nan 0.000 0.437 239 H N 2.403 121.301 119.070 -0.288 0.000 2.745 239 H HA 0.316 4.873 4.556 0.003 0.000 0.235 239 H C 0.986 176.245 175.328 -0.114 0.000 1.815 239 H CA -0.058 55.827 56.048 -0.271 0.000 1.321 239 H CB 0.078 29.514 29.762 -0.542 0.000 1.716 239 H HN 0.257 nan 8.280 nan 0.000 0.546 240 R N 0.512 121.013 120.500 0.002 0.000 2.235 240 R HA -0.076 4.266 4.340 0.003 0.000 0.213 240 R C 1.043 177.370 176.300 0.045 0.000 1.059 240 R CA 1.003 57.117 56.100 0.023 0.000 0.997 240 R CB 0.248 30.548 30.300 0.000 0.000 0.884 240 R HN 0.493 nan 8.270 nan 0.000 0.462 241 D N 0.045 120.475 120.400 0.050 0.000 2.340 241 D HA -0.070 4.572 4.640 0.003 0.000 0.220 241 D C 0.762 177.102 176.300 0.067 0.000 1.039 241 D CA 0.461 54.492 54.000 0.052 0.000 0.866 241 D CB 0.220 41.046 40.800 0.043 0.000 0.913 241 D HN -0.025 nan 8.370 nan 0.000 0.523 242 K N 0.604 121.058 120.400 0.090 0.000 2.414 242 K HA 0.097 4.419 4.320 0.003 0.000 0.204 242 K C 1.387 178.057 176.600 0.116 0.000 1.026 242 K CA -0.154 56.194 56.287 0.100 0.000 1.108 242 K CB 1.000 33.571 32.500 0.117 0.000 0.855 242 K HN 0.314 nan 8.250 nan 0.000 0.517 243 E N 2.072 122.350 120.200 0.129 0.000 2.051 243 E HA -0.248 4.103 4.350 0.003 0.000 0.192 243 E C 1.737 178.474 176.600 0.228 0.000 0.991 243 E CA 1.496 58.008 56.400 0.187 0.000 0.799 243 E CB 0.204 30.022 29.700 0.198 0.000 0.748 243 E HN 0.398 nan 8.360 nan 0.000 0.449 244 E N 0.333 120.629 120.200 0.160 0.000 2.077 244 E HA -0.203 4.149 4.350 0.003 0.000 0.193 244 E C 2.180 178.863 176.600 0.140 0.000 0.989 244 E CA 1.403 57.889 56.400 0.143 0.000 0.800 244 E CB -0.185 29.561 29.700 0.078 0.000 0.746 244 E HN 0.375 nan 8.360 nan 0.000 0.452 245 I N 0.481 121.105 120.570 0.091 0.000 2.226 245 I HA -0.251 3.921 4.170 0.003 0.000 0.245 245 I C 2.394 178.512 176.117 0.001 0.000 1.100 245 I CA 0.682 62.015 61.300 0.055 0.000 1.374 245 I CB -0.110 37.909 38.000 0.032 0.000 1.057 245 I HN 0.085 nan 8.210 nan 0.000 0.413 246 V N 0.326 120.207 119.914 -0.055 0.000 2.295 246 V HA -0.280 3.841 4.120 0.003 0.000 0.246 246 V C 2.172 178.074 176.094 -0.320 0.000 1.049 246 V CA 1.994 64.132 62.300 -0.270 0.000 1.024 246 V CB -0.593 31.001 31.823 -0.382 0.000 0.648 246 V HN 0.254 nan 8.190 nan 0.000 0.447 247 F N -0.121 119.840 119.950 0.019 0.000 2.367 247 F HA 0.016 4.544 4.527 0.003 0.000 0.298 247 F C 2.463 178.385 175.800 0.203 0.000 1.094 247 F CA 1.233 59.283 58.000 0.084 0.000 1.409 247 F CB -0.470 38.590 39.000 0.100 0.000 1.064 247 F HN -0.028 nan 8.300 nan 0.000 0.528 248 R N 0.053 120.761 120.500 0.346 0.000 2.070 248 R HA -0.145 4.197 4.340 0.003 0.000 0.233 248 R C 2.067 178.495 176.300 0.213 0.000 1.137 248 R CA 2.112 58.406 56.100 0.324 0.000 0.945 248 R CB -0.628 29.824 30.300 0.254 0.000 0.845 248 R HN 0.152 nan 8.270 nan 0.000 0.430 249 T N 1.745 116.363 114.554 0.106 0.000 2.684 249 T HA -0.151 4.201 4.350 0.003 0.000 0.267 249 T C 1.805 176.581 174.700 0.127 0.000 1.036 249 T CA 1.533 63.664 62.100 0.051 0.000 1.148 249 T CB -0.193 68.544 68.868 -0.218 0.000 0.863 249 T HN 0.195 nan 8.240 nan 0.000 0.436 250 L N 1.624 122.803 121.223 -0.073 0.000 2.191 250 L HA -0.111 4.231 4.340 0.003 0.000 0.212 250 L C 2.864 179.900 176.870 0.276 0.000 1.103 250 L CA 1.247 56.034 54.840 -0.088 0.000 0.769 250 L CB -0.734 41.039 42.059 -0.476 0.000 0.908 250 L HN 0.400 nan 8.230 nan 0.000 0.438 251 S N -0.816 114.990 115.700 0.177 0.000 2.400 251 S HA -0.236 4.235 4.470 0.003 0.000 0.232 251 S C 1.788 176.378 174.600 -0.017 0.000 1.025 251 S CA 1.019 59.209 58.200 -0.017 0.000 0.993 251 S CB -0.751 62.136 63.200 -0.521 0.000 0.808 251 S HN 0.462 nan 8.310 nan 0.000 0.478 252 Y N 0.299 120.567 120.300 -0.055 0.000 2.616 252 Y HA 0.250 4.802 4.550 0.003 0.000 0.296 252 Y C 0.890 176.625 175.900 -0.275 0.000 1.154 252 Y CA 0.331 58.206 58.100 -0.375 0.000 1.325 252 Y CB -0.223 37.579 38.460 -1.096 0.000 1.007 252 Y HN 0.333 nan 8.280 nan 0.000 0.542 253 F N -1.791 118.566 119.950 0.678 0.000 2.781 253 F HA 0.174 4.702 4.527 0.003 0.000 0.322 253 F C 0.296 176.672 175.800 0.959 0.000 1.108 253 F CA -0.822 57.784 58.000 1.010 0.000 1.179 253 F CB 0.434 39.941 39.000 0.845 0.000 1.072 253 F HN -0.224 nan 8.300 nan 0.000 0.545 254 D N 0.831 121.680 120.400 0.748 0.000 2.317 254 D HA 0.134 4.776 4.640 0.003 0.000 0.252 254 D C 1.469 177.988 176.300 0.365 0.000 1.174 254 D CA 0.337 54.652 54.000 0.525 0.000 0.866 254 D CB 1.953 42.971 40.800 0.364 0.000 1.127 254 D HN 0.332 nan 8.370 nan 0.000 0.467 255 G N 2.783 111.788 108.800 0.341 0.000 2.470 255 G HA2 -0.177 3.784 3.960 0.003 0.000 0.220 255 G HA3 -0.177 3.784 3.960 0.003 0.000 0.220 255 G C 1.612 176.653 174.900 0.235 0.000 1.121 255 G CA 0.414 45.721 45.100 0.345 0.000 0.766 255 G HN 0.489 nan 8.290 nan 0.000 0.553 256 V N 1.432 121.411 119.914 0.109 0.000 2.343 256 V HA -0.182 3.939 4.120 0.003 0.000 0.247 256 V C 2.571 178.572 176.094 -0.156 0.000 1.051 256 V CA 1.828 64.124 62.300 -0.008 0.000 1.036 256 V CB -0.399 31.357 31.823 -0.112 0.000 0.654 256 V HN 0.317 nan 8.190 nan 0.000 0.451 257 N N -0.151 118.408 118.700 -0.236 0.000 2.270 257 N HA -0.067 4.675 4.740 0.003 0.000 0.181 257 N C 1.616 176.869 175.510 -0.428 0.000 1.016 257 N CA 1.261 54.013 53.050 -0.497 0.000 0.870 257 N CB -0.390 37.663 38.487 -0.723 0.000 0.979 257 N HN 0.443 nan 8.380 nan 0.000 0.431 258 F N 1.419 121.338 119.950 -0.052 0.000 2.206 258 F HA 0.080 4.608 4.527 0.002 0.000 0.298 258 F C 2.379 178.151 175.800 -0.046 0.000 1.090 258 F CA 0.569 58.553 58.000 -0.027 0.000 1.323 258 F CB -0.881 38.103 39.000 -0.027 0.000 1.028 258 F HN -0.022 nan 8.300 nan 0.000 0.492 259 A N 0.346 123.291 122.820 0.208 0.000 1.892 259 A HA -0.186 4.136 4.320 0.003 0.000 0.218 259 A C 2.415 179.976 177.584 -0.039 0.000 1.188 259 A CA 2.065 54.215 52.037 0.189 0.000 0.631 259 A CB -1.385 17.798 19.000 0.305 0.000 0.822 259 A HN 0.307 nan 8.150 nan 0.000 0.447 260 A N -0.844 121.936 122.820 -0.068 0.000 2.125 260 A HA -0.109 4.212 4.320 0.003 0.000 0.219 260 A C 2.125 179.626 177.584 -0.138 0.000 1.156 260 A CA 1.507 53.476 52.037 -0.113 0.000 0.671 260 A CB -0.327 18.546 19.000 -0.213 0.000 0.794 260 A HN 0.596 nan 8.150 nan 0.000 0.459 261 R N -1.095 119.332 120.500 -0.123 0.000 2.335 261 R HA 0.361 4.703 4.340 0.003 0.000 0.210 261 R C 0.593 176.827 176.300 -0.110 0.000 0.892 261 R CA 0.410 56.457 56.100 -0.088 0.000 1.048 261 R CB 0.240 30.531 30.300 -0.016 0.000 1.067 261 R HN 0.371 nan 8.270 nan 0.000 0.524 262 A N 1.204 123.897 122.820 -0.211 0.000 2.354 262 A HA 0.282 4.604 4.320 0.003 0.000 0.269 262 A C 0.427 177.780 177.584 -0.386 0.000 1.109 262 A CA -0.246 51.630 52.037 -0.269 0.000 0.800 262 A CB 0.590 19.429 19.000 -0.267 0.000 1.045 262 A HN -0.009 nan 8.150 nan 0.000 0.489 263 K N 1.478 121.777 120.400 -0.169 0.000 2.425 263 K HA 0.171 4.493 4.320 0.003 0.000 0.201 263 K C 0.762 177.383 176.600 0.036 0.000 1.128 263 K CA 0.216 56.452 56.287 -0.085 0.000 1.000 263 K CB -0.009 32.469 32.500 -0.036 0.000 0.961 263 K HN 0.868 nan 8.250 nan 0.000 0.555 264 I N 0.987 121.625 120.570 0.114 0.000 2.823 264 I HA 0.273 4.445 4.170 0.003 0.000 0.290 264 I C -2.409 173.893 176.117 0.308 0.000 1.091 264 I CA -2.144 59.267 61.300 0.185 0.000 1.365 264 I CB 0.241 38.343 38.000 0.170 0.000 1.427 264 I HN -0.252 nan 8.210 nan 0.000 0.583 265 P HA 0.198 nan 4.420 nan 0.000 0.266 265 P C -1.046 176.445 177.300 0.319 0.000 1.195 265 P CA -0.005 63.274 63.100 0.300 0.000 0.768 265 P CB 0.766 32.590 31.700 0.207 0.000 0.838 266 A N 3.083 126.071 122.820 0.280 0.000 2.455 266 A HA 0.632 4.954 4.320 0.003 0.000 0.300 266 A C -1.676 175.824 177.584 -0.140 0.000 1.040 266 A CA -0.610 51.423 52.037 -0.006 0.000 0.697 266 A CB 1.090 19.902 19.000 -0.314 0.000 1.265 266 A HN 0.477 nan 8.150 nan 0.000 0.407 267 L N 2.401 123.314 121.223 -0.516 0.000 2.298 267 L HA 0.784 5.126 4.340 0.003 0.000 0.284 267 L C -1.493 175.182 176.870 -0.324 0.000 1.013 267 L CA -0.364 54.120 54.840 -0.593 0.000 0.824 267 L CB 0.313 41.698 42.059 -1.123 0.000 1.221 267 L HN 0.573 nan 8.230 nan 0.000 0.418 268 F N 2.372 122.132 119.950 -0.317 0.000 2.403 268 F HA 0.743 5.274 4.527 0.006 0.000 0.326 268 F C 0.685 176.338 175.800 -0.246 0.000 1.081 268 F CA -0.076 57.763 58.000 -0.268 0.000 1.041 268 F CB 2.019 40.832 39.000 -0.311 0.000 1.234 268 F HN 0.571 nan 8.300 nan 0.000 0.503 269 S N 0.702 116.408 115.700 0.009 0.000 2.569 269 S HA 0.861 5.333 4.470 0.003 0.000 0.280 269 S C -1.537 173.081 174.600 0.029 0.000 1.111 269 S CA -0.769 57.451 58.200 0.034 0.000 0.887 269 S CB 1.775 65.063 63.200 0.146 0.000 1.095 269 S HN 0.699 nan 8.310 nan 0.000 0.476 270 V N 0.737 120.683 119.914 0.053 0.000 2.932 270 V HA 0.820 4.942 4.120 0.003 0.000 0.307 270 V C -0.121 176.067 176.094 0.156 0.000 1.147 270 V CA 0.079 62.410 62.300 0.051 0.000 0.951 270 V CB 2.007 33.764 31.823 -0.109 0.000 1.031 270 V HN 1.443 nan 8.190 nan 0.000 0.426 271 G N 4.558 113.450 108.800 0.154 0.000 2.370 271 G HA2 0.511 4.472 3.960 0.003 0.000 0.317 271 G HA3 0.511 4.472 3.960 0.003 0.000 0.317 271 G C 0.382 175.357 174.900 0.126 0.000 1.162 271 G CA -0.513 44.684 45.100 0.163 0.000 0.922 271 G HN 0.825 nan 8.290 nan 0.000 0.454 272 L N 1.894 123.150 121.223 0.055 0.000 2.362 272 L HA 0.041 4.383 4.340 0.003 0.000 0.219 272 L C 2.110 178.972 176.870 -0.014 0.000 1.134 272 L CA 0.894 55.670 54.840 -0.107 0.000 0.807 272 L CB -0.061 41.770 42.059 -0.381 0.000 0.927 272 L HN 0.560 nan 8.230 nan 0.000 0.447 273 M N -1.378 118.346 119.600 0.207 0.000 2.404 273 M HA 0.113 4.595 4.480 0.003 0.000 0.271 273 M C -0.112 176.443 176.300 0.426 0.000 1.128 273 M CA -0.126 55.400 55.300 0.376 0.000 0.982 273 M CB 0.223 33.035 32.600 0.355 0.000 1.445 273 M HN -0.073 nan 8.290 nan 0.000 0.495 274 D N 2.561 123.186 120.400 0.375 0.000 2.346 274 D HA -0.000 4.641 4.640 0.003 0.000 0.260 274 D C 0.437 176.990 176.300 0.422 0.000 1.252 274 D CA 0.361 54.571 54.000 0.349 0.000 0.895 274 D CB 0.578 41.575 40.800 0.328 0.000 1.097 274 D HN 0.308 nan 8.370 nan 0.000 0.489 275 N N 4.615 123.420 118.700 0.175 0.000 2.230 275 N HA -0.044 4.698 4.740 0.003 0.000 0.202 275 N C 0.959 176.467 175.510 -0.004 0.000 1.119 275 N CA -0.098 52.904 53.050 -0.080 0.000 0.851 275 N CB 0.230 38.479 38.487 -0.398 0.000 0.990 275 N HN 0.311 nan 8.380 nan 0.000 0.497 276 I N 0.325 120.895 120.570 0.001 0.000 2.512 276 I HA 0.078 4.250 4.170 0.003 0.000 0.247 276 I C 0.185 176.369 176.117 0.112 0.000 1.094 276 I CA 0.339 61.567 61.300 -0.119 0.000 1.427 276 I CB -0.740 36.892 38.000 -0.613 0.000 1.149 276 I HN 0.066 nan 8.210 nan 0.000 0.438 277 C N 3.738 123.151 119.300 0.187 0.000 2.357 277 C HA 0.422 4.883 4.460 0.003 0.000 0.300 277 C C -2.253 172.965 174.990 0.379 0.000 1.074 277 C CA -1.342 57.920 59.018 0.407 0.000 1.566 277 C CB -0.074 27.921 27.740 0.424 0.000 1.791 277 C HN 0.140 nan 8.230 nan 0.000 0.415 278 P HA 0.126 nan 4.420 nan 0.000 0.267 278 P C -1.893 175.550 177.300 0.238 0.000 1.200 278 P CA -0.703 62.620 63.100 0.371 0.000 0.772 278 P CB 0.346 32.265 31.700 0.364 0.000 0.855 279 P HA -0.223 nan 4.420 nan 0.000 0.216 279 P C 1.487 178.931 177.300 0.239 0.000 1.150 279 P CA 1.930 65.123 63.100 0.155 0.000 0.843 279 P CB -0.432 31.252 31.700 -0.026 0.000 0.787 280 S N -1.085 114.669 115.700 0.089 0.000 2.399 280 S HA -0.178 4.294 4.470 0.003 0.000 0.231 280 S C 1.992 176.838 174.600 0.411 0.000 1.022 280 S CA 1.979 60.259 58.200 0.133 0.000 0.983 280 S CB -2.108 61.010 63.200 -0.137 0.000 0.803 280 S HN 0.347 nan 8.310 nan 0.000 0.480 281 T N 0.099 114.847 114.554 0.324 0.000 2.896 281 T HA 0.070 4.421 4.350 0.003 0.000 0.263 281 T C 1.794 176.683 174.700 0.315 0.000 1.050 281 T CA 0.978 63.285 62.100 0.346 0.000 1.140 281 T CB -0.893 68.097 68.868 0.204 0.000 0.877 281 T HN 0.225 nan 8.240 nan 0.000 0.457 282 V N 0.408 120.494 119.914 0.286 0.000 2.307 282 V HA 0.000 4.122 4.120 0.003 0.000 0.245 282 V C 2.402 178.603 176.094 0.179 0.000 1.045 282 V CA 1.592 64.030 62.300 0.229 0.000 1.024 282 V CB -0.935 30.983 31.823 0.158 0.000 0.651 282 V HN 0.380 nan 8.190 nan 0.000 0.449 283 F N 0.649 120.702 119.950 0.172 0.000 2.186 283 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 283 F C 2.404 178.306 175.800 0.169 0.000 1.090 283 F CA 1.185 59.284 58.000 0.164 0.000 1.307 283 F CB -0.745 38.336 39.000 0.134 0.000 1.019 283 F HN 0.070 nan 8.300 nan 0.000 0.489 284 A N 0.123 123.175 122.820 0.387 0.000 1.892 284 A HA -0.202 4.120 4.320 0.003 0.000 0.218 284 A C 2.431 180.125 177.584 0.184 0.000 1.188 284 A CA 2.123 54.260 52.037 0.167 0.000 0.631 284 A CB -1.382 17.640 19.000 0.038 0.000 0.822 284 A HN 0.325 nan 8.150 nan 0.000 0.447 285 A N -1.745 121.195 122.820 0.200 0.000 1.902 285 A HA -0.088 4.234 4.320 0.003 0.000 0.217 285 A C 2.170 179.820 177.584 0.111 0.000 1.181 285 A CA 1.724 53.893 52.037 0.220 0.000 0.623 285 A CB -0.848 18.334 19.000 0.303 0.000 0.818 285 A HN 0.745 nan 8.150 nan 0.000 0.443 286 Y N 1.666 121.826 120.300 -0.233 0.000 2.128 286 Y HA -0.227 4.320 4.550 -0.003 0.000 0.284 286 Y C 2.141 177.852 175.900 -0.315 0.000 1.154 286 Y CA 2.144 59.826 58.100 -0.695 0.000 1.149 286 Y CB -0.314 37.654 38.460 -0.820 0.000 0.976 286 Y HN 0.335 nan 8.280 nan 0.000 0.505 287 N N -0.935 117.608 118.700 -0.263 0.000 2.244 287 N HA -0.189 4.553 4.740 0.003 0.000 0.183 287 N C 1.473 176.754 175.510 -0.381 0.000 1.016 287 N CA 1.472 54.318 53.050 -0.340 0.000 0.866 287 N CB -0.698 37.666 38.487 -0.204 0.000 0.980 287 N HN 0.444 nan 8.380 nan 0.000 0.430 288 Y N -0.258 119.942 120.300 -0.166 0.000 2.544 288 Y HA 0.042 4.597 4.550 0.008 0.000 0.286 288 Y C 0.336 176.166 175.900 -0.116 0.000 1.141 288 Y CA -0.414 57.602 58.100 -0.141 0.000 1.299 288 Y CB -0.536 37.846 38.460 -0.131 0.000 1.030 288 Y HN 0.016 nan 8.280 nan 0.000 0.543 289 Y N 0.730 120.963 120.300 -0.111 0.000 2.721 289 Y HA 0.137 4.688 4.550 0.001 0.000 0.329 289 Y C 1.163 177.008 175.900 -0.092 0.000 1.211 289 Y CA -0.202 57.850 58.100 -0.079 0.000 1.512 289 Y CB 0.786 39.169 38.460 -0.128 0.000 1.249 289 Y HN 0.079 nan 8.280 nan 0.000 0.549 290 A N 4.576 127.126 122.820 -0.449 0.000 2.348 290 A HA 0.343 4.665 4.320 0.003 0.000 0.224 290 A C 1.091 178.546 177.584 -0.215 0.000 1.227 290 A CA 0.495 52.376 52.037 -0.259 0.000 0.885 290 A CB -0.526 18.346 19.000 -0.213 0.000 0.933 290 A HN 0.849 nan 8.150 nan 0.000 0.506 291 G N 0.025 108.649 108.800 -0.293 0.000 2.522 291 G HA2 0.520 4.482 3.960 0.003 0.000 0.304 291 G HA3 0.520 4.482 3.960 0.003 0.000 0.304 291 G C -2.992 172.048 174.900 0.234 0.000 1.210 291 G CA -1.736 43.389 45.100 0.043 0.000 0.960 291 G HN 0.050 nan 8.290 nan 0.000 0.497 292 P HA 0.197 nan 4.420 nan 0.000 0.265 292 P C -0.601 176.866 177.300 0.278 0.000 1.193 292 P CA 0.242 63.459 63.100 0.194 0.000 0.765 292 P CB 0.578 32.370 31.700 0.153 0.000 0.823 293 K N 0.939 121.476 120.400 0.228 0.000 2.551 293 K HA 0.656 4.978 4.320 0.003 0.000 0.269 293 K C -1.188 175.564 176.600 0.254 0.000 0.949 293 K CA -0.937 55.495 56.287 0.242 0.000 0.849 293 K CB 2.277 34.872 32.500 0.159 0.000 1.411 293 K HN 0.269 nan 8.250 nan 0.000 0.432 294 E N 1.399 121.747 120.200 0.246 0.000 2.367 294 E HA 0.521 4.873 4.350 0.003 0.000 0.273 294 E C -1.523 175.078 176.600 0.002 0.000 0.903 294 E CA -0.979 55.514 56.400 0.155 0.000 0.764 294 E CB 2.946 32.718 29.700 0.120 0.000 1.252 294 E HN 0.525 nan 8.360 nan 0.000 0.446 295 I N 1.369 121.807 120.570 -0.221 0.000 2.498 295 I HA 0.384 4.555 4.170 0.003 0.000 0.290 295 I C -1.173 174.769 176.117 -0.292 0.000 1.032 295 I CA -0.831 60.198 61.300 -0.453 0.000 1.073 295 I CB 0.868 38.164 38.000 -1.174 0.000 1.251 295 I HN 0.307 nan 8.210 nan 0.000 0.426 296 R N 7.915 128.270 120.500 -0.242 0.000 2.229 296 R HA 0.522 4.864 4.340 0.003 0.000 0.328 296 R C -1.013 175.017 176.300 -0.451 0.000 1.009 296 R CA -0.520 55.392 56.100 -0.313 0.000 0.864 296 R CB 1.044 31.224 30.300 -0.200 0.000 1.085 296 R HN 0.568 nan 8.270 nan 0.000 0.453 297 I N 3.817 124.078 120.570 -0.516 0.000 2.354 297 I HA 0.238 4.410 4.170 0.003 0.000 0.292 297 I C -0.597 175.204 176.117 -0.527 0.000 0.989 297 I CA -0.704 60.379 61.300 -0.362 0.000 1.188 297 I CB 0.920 38.825 38.000 -0.159 0.000 1.342 297 I HN 0.381 nan 8.210 nan 0.000 0.457 298 Y N 7.376 127.648 120.300 -0.046 0.000 2.712 298 Y HA 0.316 4.872 4.550 0.010 0.000 0.328 298 Y C -1.850 174.012 175.900 -0.064 0.000 0.995 298 Y CA -2.157 55.918 58.100 -0.043 0.000 1.283 298 Y CB 0.695 39.139 38.460 -0.028 0.000 1.092 298 Y HN 0.457 nan 8.280 nan 0.000 0.519 299 P HA -0.153 nan 4.420 nan 0.000 0.218 299 P C 0.341 177.487 177.300 -0.256 0.000 1.149 299 P CA 1.696 64.645 63.100 -0.252 0.000 0.817 299 P CB 0.143 31.504 31.700 -0.565 0.000 0.785 300 Y N -2.000 118.434 120.300 0.224 0.000 2.467 300 Y HA 0.244 4.796 4.550 0.003 0.000 0.250 300 Y C 0.461 176.444 175.900 0.138 0.000 1.155 300 Y CA -0.648 57.553 58.100 0.169 0.000 1.249 300 Y CB -0.890 37.616 38.460 0.077 0.000 1.146 300 Y HN -0.109 nan 8.280 nan 0.000 0.524 301 N N 0.395 119.225 118.700 0.217 0.000 2.498 301 N HA 0.196 4.937 4.740 0.003 0.000 0.287 301 N C -0.348 175.257 175.510 0.159 0.000 1.097 301 N CA -0.395 52.744 53.050 0.148 0.000 0.973 301 N CB 0.804 39.331 38.487 0.067 0.000 1.153 301 N HN 0.195 nan 8.380 nan 0.000 0.472 302 N N -0.298 118.484 118.700 0.138 0.000 2.477 302 N HA 0.041 4.783 4.740 0.003 0.000 0.284 302 N C 0.659 176.268 175.510 0.164 0.000 1.353 302 N CA -0.445 52.705 53.050 0.167 0.000 0.907 302 N CB -0.001 38.570 38.487 0.140 0.000 1.096 302 N HN 0.552 nan 8.380 nan 0.000 0.479 303 H N 0.632 119.732 119.070 0.049 0.000 2.521 303 H HA -0.044 4.514 4.556 0.003 0.000 0.286 303 H C 1.508 176.825 175.328 -0.019 0.000 1.034 303 H CA 1.081 57.144 56.048 0.024 0.000 1.278 303 H CB -0.047 29.717 29.762 0.004 0.000 1.386 303 H HN 0.510 nan 8.280 nan 0.000 0.567 304 E N 0.403 120.562 120.200 -0.069 0.000 2.265 304 E HA -0.072 4.280 4.350 0.003 0.000 0.196 304 E C 1.498 177.978 176.600 -0.199 0.000 0.996 304 E CA 0.889 57.199 56.400 -0.152 0.000 0.832 304 E CB -0.685 28.961 29.700 -0.091 0.000 0.756 304 E HN 0.518 nan 8.360 nan 0.000 0.491 305 G N 0.603 109.308 108.800 -0.157 0.000 2.583 305 G HA2 -0.375 3.587 3.960 0.003 0.000 0.292 305 G HA3 -0.375 3.587 3.960 0.003 0.000 0.292 305 G C 0.973 175.577 174.900 -0.494 0.000 1.203 305 G CA 0.951 45.928 45.100 -0.204 0.000 0.987 305 G HN 0.654 nan 8.290 nan 0.000 0.554 306 G N 0.541 108.838 108.800 -0.839 0.000 2.880 306 G HA2 0.496 4.457 3.960 0.003 0.000 0.209 306 G HA3 0.496 4.457 3.960 0.003 0.000 0.209 306 G C 1.864 176.493 174.900 -0.451 0.000 1.157 306 G CA 1.542 45.863 45.100 -1.299 0.000 0.779 306 G HN 2.525 nan 8.290 nan 0.000 0.539 307 G N 0.587 109.217 108.800 -0.282 0.000 2.634 307 G HA2 -0.364 3.597 3.960 0.003 0.000 0.309 307 G HA3 -0.364 3.597 3.960 0.003 0.000 0.309 307 G C 1.476 176.309 174.900 -0.112 0.000 1.265 307 G CA 0.814 45.823 45.100 -0.151 0.000 0.998 307 G HN 0.635 nan 8.290 nan 0.000 0.551 308 S N 0.196 115.863 115.700 -0.055 0.000 2.453 308 S HA 0.097 4.569 4.470 0.003 0.000 0.231 308 S C 2.010 176.554 174.600 -0.093 0.000 1.005 308 S CA 1.875 60.009 58.200 -0.109 0.000 0.949 308 S CB -0.241 62.889 63.200 -0.118 0.000 0.774 308 S HN 0.436 nan 8.310 nan 0.000 0.510 309 F N 2.017 121.921 119.950 -0.078 0.000 2.134 309 F HA -0.131 4.397 4.527 0.003 0.000 0.299 309 F C 2.744 178.562 175.800 0.029 0.000 1.097 309 F CA 1.293 59.291 58.000 -0.002 0.000 1.264 309 F CB -0.608 38.413 39.000 0.035 0.000 1.001 309 F HN 0.158 nan 8.300 nan 0.000 0.479 310 Q N 0.620 120.506 119.800 0.144 0.000 2.119 310 Q HA -0.074 4.268 4.340 0.003 0.000 0.201 310 Q C 2.133 178.158 176.000 0.042 0.000 0.972 310 Q CA 1.624 57.498 55.803 0.119 0.000 0.847 310 Q CB -0.548 28.203 28.738 0.021 0.000 0.903 310 Q HN 0.309 nan 8.270 nan 0.000 0.433 311 A N -0.517 122.257 122.820 -0.077 0.000 1.908 311 A HA -0.152 4.170 4.320 0.003 0.000 0.218 311 A C 2.240 179.856 177.584 0.053 0.000 1.181 311 A CA 1.750 53.677 52.037 -0.184 0.000 0.627 311 A CB -0.884 17.789 19.000 -0.545 0.000 0.818 311 A HN 0.269 nan 8.150 nan 0.000 0.445 312 V N 0.335 120.286 119.914 0.061 0.000 2.343 312 V HA -0.228 3.893 4.120 0.003 0.000 0.247 312 V C 2.526 178.706 176.094 0.143 0.000 1.051 312 V CA 2.099 64.456 62.300 0.096 0.000 1.036 312 V CB -0.797 31.041 31.823 0.024 0.000 0.654 312 V HN 0.513 nan 8.190 nan 0.000 0.451 313 E N 0.130 120.423 120.200 0.155 0.000 2.118 313 E HA -0.252 4.100 4.350 0.003 0.000 0.195 313 E C 2.269 179.002 176.600 0.222 0.000 0.992 313 E CA 1.387 57.894 56.400 0.179 0.000 0.804 313 E CB -0.293 29.509 29.700 0.169 0.000 0.741 313 E HN 0.712 nan 8.360 nan 0.000 0.458 314 Q N 0.145 120.080 119.800 0.225 0.000 2.079 314 Q HA -0.079 4.263 4.340 0.003 0.000 0.200 314 Q C 2.404 178.677 176.000 0.456 0.000 0.974 314 Q CA 1.215 57.214 55.803 0.326 0.000 0.840 314 Q CB -0.017 28.950 28.738 0.381 0.000 0.898 314 Q HN 0.093 nan 8.270 nan 0.000 0.430 315 V N 1.466 121.622 119.914 0.404 0.000 2.343 315 V HA -0.276 3.846 4.120 0.003 0.000 0.247 315 V C 2.046 178.318 176.094 0.297 0.000 1.051 315 V CA 1.800 64.325 62.300 0.376 0.000 1.036 315 V CB -0.456 31.505 31.823 0.229 0.000 0.654 315 V HN 0.306 nan 8.190 nan 0.000 0.451 316 K N -0.645 119.898 120.400 0.239 0.000 2.026 316 K HA -0.194 4.128 4.320 0.003 0.000 0.208 316 K C 2.132 178.841 176.600 0.182 0.000 1.048 316 K CA 1.892 58.290 56.287 0.186 0.000 0.929 316 K CB -0.416 32.180 32.500 0.161 0.000 0.713 316 K HN 0.448 nan 8.250 nan 0.000 0.439 317 F N 2.052 122.054 119.950 0.086 0.000 2.095 317 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 317 F C 1.836 177.619 175.800 -0.029 0.000 1.104 317 F CA 1.419 59.440 58.000 0.035 0.000 1.232 317 F CB -0.164 38.860 39.000 0.040 0.000 0.987 317 F HN -0.104 nan 8.300 nan 0.000 0.475 318 L N 0.149 121.411 121.223 0.066 0.000 2.072 318 L HA -0.186 4.156 4.340 0.003 0.000 0.205 318 L C 2.589 179.404 176.870 -0.092 0.000 1.079 318 L CA 1.573 56.333 54.840 -0.134 0.000 0.752 318 L CB -0.784 41.392 42.059 0.195 0.000 0.906 318 L HN 0.123 nan 8.230 nan 0.000 0.436 319 K N 0.883 121.352 120.400 0.115 0.000 2.032 319 K HA -0.273 4.049 4.320 0.003 0.000 0.209 319 K C 2.246 178.858 176.600 0.020 0.000 1.048 319 K CA 1.758 58.123 56.287 0.130 0.000 0.927 319 K CB -0.017 32.570 32.500 0.146 0.000 0.712 319 K HN 0.098 nan 8.250 nan 0.000 0.441 320 K N 0.480 120.842 120.400 -0.064 0.000 2.057 320 K HA -0.156 4.166 4.320 0.003 0.000 0.206 320 K C 2.255 178.740 176.600 -0.191 0.000 1.050 320 K CA 1.141 57.365 56.287 -0.105 0.000 0.935 320 K CB -0.156 32.278 32.500 -0.111 0.000 0.715 320 K HN 0.129 nan 8.250 nan 0.000 0.439 321 L N 0.472 121.450 121.223 -0.408 0.000 2.042 321 L HA -0.135 4.206 4.340 0.003 0.000 0.210 321 L C 1.597 178.322 176.870 -0.242 0.000 1.076 321 L CA 1.782 56.325 54.840 -0.496 0.000 0.749 321 L CB -0.372 41.130 42.059 -0.928 0.000 0.893 321 L HN 0.120 nan 8.230 nan 0.000 0.432 322 F N -0.307 119.610 119.950 -0.055 0.000 2.765 322 F HA 0.228 4.758 4.527 0.006 0.000 0.302 322 F C 1.450 177.239 175.800 -0.019 0.000 1.111 322 F CA -0.628 57.359 58.000 -0.022 0.000 1.359 322 F CB -0.745 38.257 39.000 0.003 0.000 1.097 322 F HN 0.168 nan 8.300 nan 0.000 0.577 323 E N 0.000 120.275 120.200 0.125 0.000 2.725 323 E HA 0.000 4.352 4.350 0.003 0.000 0.291 323 E CA 0.000 56.443 56.400 0.072 0.000 0.976 323 E CB 0.000 29.724 29.700 0.040 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440