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 3m81_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 VIAGGSQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF EK 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 0.000 175.811 175.800 0.018 0.000 0.967 3 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 3 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 4 F N -1.689 118.323 119.950 0.102 0.000 2.714 4 F HA 0.408 4.940 4.527 0.008 0.000 0.294 4 F C 0.669 176.466 175.800 -0.004 0.000 1.120 4 F CA 0.061 58.092 58.000 0.052 0.000 1.398 4 F CB 0.028 39.054 39.000 0.043 0.000 1.120 4 F HN 0.121 nan 8.300 nan 0.000 0.589 5 D N 0.817 120.806 120.400 -0.685 0.000 2.564 5 D HA 0.328 4.971 4.640 0.004 0.000 0.273 5 D C 0.008 176.103 176.300 -0.342 0.000 1.192 5 D CA -0.635 53.046 54.000 -0.533 0.000 1.080 5 D CB 1.245 41.588 40.800 -0.762 0.000 1.160 5 D HN 0.006 nan 8.370 nan 0.000 0.607 6 L N 1.402 122.429 121.223 -0.327 0.000 2.543 6 L HA 0.079 4.422 4.340 0.004 0.000 0.285 6 L C -1.734 174.958 176.870 -0.296 0.000 1.236 6 L CA -1.061 53.603 54.840 -0.293 0.000 0.871 6 L CB -0.210 41.628 42.059 -0.370 0.000 1.121 6 L HN 0.280 nan 8.230 nan 0.000 0.501 7 P HA -0.086 nan 4.420 nan 0.000 0.268 7 P C 0.487 177.642 177.300 -0.242 0.000 1.208 7 P CA -0.330 62.672 63.100 -0.163 0.000 0.777 7 P CB 0.537 32.186 31.700 -0.085 0.000 0.875 8 L N 3.324 124.414 121.223 -0.223 0.000 2.079 8 L HA -0.214 4.129 4.340 0.004 0.000 0.210 8 L C 2.397 179.102 176.870 -0.276 0.000 1.081 8 L CA 2.452 57.116 54.840 -0.293 0.000 0.752 8 L CB -1.363 40.584 42.059 -0.187 0.000 0.896 8 L HN 0.455 nan 8.230 nan 0.000 0.433 9 E N -0.609 119.489 120.200 -0.170 0.000 2.110 9 E HA -0.262 4.091 4.350 0.004 0.000 0.193 9 E C 1.916 178.425 176.600 -0.152 0.000 0.988 9 E CA 1.603 57.924 56.400 -0.132 0.000 0.804 9 E CB -0.537 29.116 29.700 -0.080 0.000 0.745 9 E HN 0.791 nan 8.360 nan 0.000 0.458 10 E N -0.040 120.055 120.200 -0.175 0.000 2.112 10 E HA 0.055 4.408 4.350 0.004 0.000 0.190 10 E C 2.436 178.903 176.600 -0.221 0.000 0.979 10 E CA 1.064 57.367 56.400 -0.163 0.000 0.814 10 E CB -0.213 29.391 29.700 -0.159 0.000 0.762 10 E HN 0.389 nan 8.360 nan 0.000 0.460 11 L N 1.132 122.116 121.223 -0.399 0.000 2.042 11 L HA -0.223 4.120 4.340 0.004 0.000 0.210 11 L C 2.257 178.755 176.870 -0.620 0.000 1.076 11 L CA 1.341 55.793 54.840 -0.647 0.000 0.749 11 L CB -0.302 41.060 42.059 -1.163 0.000 0.893 11 L HN 0.028 nan 8.230 nan 0.000 0.432 12 K N -0.076 120.029 120.400 -0.491 0.000 2.362 12 K HA -0.124 4.199 4.320 0.004 0.000 0.200 12 K C 1.526 178.101 176.600 -0.043 0.000 1.046 12 K CA 0.934 57.108 56.287 -0.188 0.000 0.952 12 K CB 0.086 32.523 32.500 -0.103 0.000 0.753 12 K HN 0.300 nan 8.250 nan 0.000 0.466 13 K N -0.450 119.915 120.400 -0.058 0.000 2.374 13 K HA 0.033 4.356 4.320 0.004 0.000 0.202 13 K C -0.452 176.160 176.600 0.020 0.000 1.040 13 K CA -0.301 55.971 56.287 -0.024 0.000 1.085 13 K CB 0.450 32.931 32.500 -0.031 0.000 0.873 13 K HN -0.009 nan 8.250 nan 0.000 0.539 14 Y N 2.887 123.127 120.300 -0.100 0.000 2.587 14 Y HA 0.044 4.595 4.550 0.001 0.000 0.344 14 Y C -0.488 175.373 175.900 -0.066 0.000 1.061 14 Y CA -0.285 57.778 58.100 -0.063 0.000 1.370 14 Y CB 0.221 38.657 38.460 -0.041 0.000 1.163 14 Y HN -0.126 nan 8.280 nan 0.000 0.527 15 R N 7.567 127.854 120.500 -0.354 0.000 2.639 15 R HA 0.260 4.602 4.340 0.004 0.000 0.273 15 R C -2.658 173.468 176.300 -0.290 0.000 1.732 15 R CA -1.689 54.143 56.100 -0.446 0.000 1.586 15 R CB 0.604 30.617 30.300 -0.478 0.000 1.263 15 R HN 0.510 nan 8.270 nan 0.000 0.615 16 P HA -0.020 nan 4.420 nan 0.000 0.272 16 P C -0.357 176.899 177.300 -0.074 0.000 1.230 16 P CA -0.247 62.697 63.100 -0.259 0.000 0.788 16 P CB 0.918 32.415 31.700 -0.339 0.000 0.949 17 E N 1.548 121.721 120.200 -0.045 0.000 2.415 17 E HA -0.018 4.335 4.350 0.004 0.000 0.263 17 E C -0.028 176.505 176.600 -0.112 0.000 0.995 17 E CA -0.088 56.287 56.400 -0.042 0.000 0.915 17 E CB 0.383 30.068 29.700 -0.024 0.000 0.951 17 E HN 0.231 nan 8.360 nan 0.000 0.449 18 R N 2.899 123.281 120.500 -0.197 0.000 2.441 18 R HA 0.136 4.478 4.340 0.004 0.000 0.284 18 R C -0.688 175.548 176.300 -0.107 0.000 1.070 18 R CA -0.476 55.453 56.100 -0.285 0.000 1.047 18 R CB 0.656 30.646 30.300 -0.516 0.000 1.016 18 R HN 0.450 nan 8.270 nan 0.000 0.477 19 Y N 2.894 123.067 120.300 -0.211 0.000 2.328 19 Y HA 0.273 4.825 4.550 0.004 0.000 0.336 19 Y C -0.843 174.936 175.900 -0.202 0.000 0.960 19 Y CA -1.258 56.747 58.100 -0.158 0.000 1.134 19 Y CB 0.957 39.365 38.460 -0.086 0.000 1.166 19 Y HN 0.720 nan 8.280 nan 0.000 0.464 20 E N 4.099 123.989 120.200 -0.517 0.000 2.392 20 E HA 0.367 4.720 4.350 0.004 0.000 0.279 20 E C -1.413 174.911 176.600 -0.460 0.000 0.964 20 E CA -1.051 54.923 56.400 -0.710 0.000 0.777 20 E CB 1.677 31.004 29.700 -0.621 0.000 1.249 20 E HN 0.427 nan 8.360 nan 0.000 0.449 21 E N 1.460 121.355 120.200 -0.508 0.000 2.374 21 E HA 0.105 4.458 4.350 0.004 0.000 0.260 21 E C 0.227 176.779 176.600 -0.080 0.000 1.101 21 E CA -0.210 56.061 56.400 -0.215 0.000 0.907 21 E CB 1.060 30.642 29.700 -0.197 0.000 1.014 21 E HN 0.510 nan 8.360 nan 0.000 0.427 22 K N 0.664 121.069 120.400 0.007 0.000 2.211 22 K HA -0.140 4.182 4.320 0.004 0.000 0.203 22 K C 0.805 177.460 176.600 0.091 0.000 1.050 22 K CA 1.391 57.702 56.287 0.038 0.000 0.945 22 K CB 0.107 32.632 32.500 0.040 0.000 0.732 22 K HN 0.386 nan 8.250 nan 0.000 0.451 23 D N -0.232 120.247 120.400 0.131 0.000 2.370 23 D HA -0.076 4.566 4.640 0.004 0.000 0.230 23 D C 1.137 177.613 176.300 0.294 0.000 1.143 23 D CA -0.305 53.809 54.000 0.190 0.000 0.834 23 D CB -0.443 40.463 40.800 0.177 0.000 0.944 23 D HN 0.062 nan 8.370 nan 0.000 0.504 24 F N 1.931 121.934 119.950 0.088 0.000 2.043 24 F HA -0.281 4.249 4.527 0.006 0.000 0.297 24 F C 1.646 177.638 175.800 0.320 0.000 1.118 24 F CA 2.011 60.087 58.000 0.127 0.000 1.202 24 F CB 0.066 39.015 39.000 -0.085 0.000 0.965 24 F HN -0.099 nan 8.300 nan 0.000 0.482 25 D N -0.236 120.437 120.400 0.456 0.000 2.144 25 D HA -0.138 4.505 4.640 0.004 0.000 0.200 25 D C 2.042 178.493 176.300 0.250 0.000 0.978 25 D CA 1.455 55.681 54.000 0.377 0.000 0.833 25 D CB -0.237 40.740 40.800 0.294 0.000 0.961 25 D HN 0.410 nan 8.370 nan 0.000 0.470 26 E N 0.230 120.549 120.200 0.197 0.000 2.107 26 E HA -0.093 4.259 4.350 0.004 0.000 0.191 26 E C 1.697 178.345 176.600 0.081 0.000 0.982 26 E CA 0.184 56.661 56.400 0.127 0.000 0.809 26 E CB -0.413 29.353 29.700 0.110 0.000 0.756 26 E HN 0.261 nan 8.360 nan 0.000 0.459 27 F N -0.649 119.246 119.950 -0.092 0.000 2.095 27 F HA -0.187 4.343 4.527 0.004 0.000 0.298 27 F C 1.520 177.091 175.800 -0.382 0.000 1.104 27 F CA 1.556 59.373 58.000 -0.306 0.000 1.232 27 F CB -0.316 38.391 39.000 -0.488 0.000 0.987 27 F HN 0.044 nan 8.300 nan 0.000 0.475 28 W N 0.876 122.125 121.300 -0.084 0.000 2.418 28 W HA -0.058 4.605 4.660 0.006 0.000 0.292 28 W C 2.423 178.890 176.519 -0.087 0.000 1.213 28 W CA 1.220 58.492 57.345 -0.122 0.000 1.283 28 W CB -0.463 28.998 29.460 0.002 0.000 1.119 28 W HN 0.019 nan 8.180 nan 0.000 0.542 29 E N 0.416 120.709 120.200 0.155 0.000 2.051 29 E HA -0.235 4.118 4.350 0.004 0.000 0.192 29 E C 1.808 178.417 176.600 0.015 0.000 0.991 29 E CA 1.668 58.124 56.400 0.095 0.000 0.799 29 E CB -0.275 29.476 29.700 0.085 0.000 0.748 29 E HN 0.372 nan 8.360 nan 0.000 0.449 30 E N -0.093 120.070 120.200 -0.061 0.000 2.077 30 E HA -0.144 4.209 4.350 0.004 0.000 0.193 30 E C 2.133 178.648 176.600 -0.141 0.000 0.989 30 E CA 1.470 57.808 56.400 -0.102 0.000 0.800 30 E CB 0.010 29.628 29.700 -0.136 0.000 0.746 30 E HN 0.181 nan 8.360 nan 0.000 0.452 31 T N 1.470 115.873 114.554 -0.253 0.000 2.708 31 T HA -0.136 4.217 4.350 0.004 0.000 0.266 31 T C 1.948 176.641 174.700 -0.010 0.000 1.037 31 T CA 0.875 62.846 62.100 -0.216 0.000 1.146 31 T CB -0.210 68.409 68.868 -0.415 0.000 0.865 31 T HN 0.083 nan 8.240 nan 0.000 0.435 32 L N 0.734 122.000 121.223 0.071 0.000 2.017 32 L HA -0.088 4.255 4.340 0.004 0.000 0.208 32 L C 3.124 180.027 176.870 0.054 0.000 1.073 32 L CA 1.276 56.178 54.840 0.103 0.000 0.745 32 L CB -0.804 41.334 42.059 0.131 0.000 0.894 32 L HN 0.250 nan 8.230 nan 0.000 0.432 33 A N 0.114 122.951 122.820 0.029 0.000 1.892 33 A HA -0.261 4.061 4.320 0.004 0.000 0.218 33 A C 2.149 179.736 177.584 0.004 0.000 1.188 33 A CA 1.990 54.035 52.037 0.013 0.000 0.631 33 A CB -0.550 18.450 19.000 0.000 0.000 0.822 33 A HN 0.476 nan 8.150 nan 0.000 0.447 34 E N -0.404 119.789 120.200 -0.013 0.000 2.077 34 E HA -0.126 4.227 4.350 0.004 0.000 0.193 34 E C 2.287 178.928 176.600 0.068 0.000 0.989 34 E CA 1.375 57.771 56.400 -0.007 0.000 0.800 34 E CB -0.169 29.501 29.700 -0.049 0.000 0.746 34 E HN 0.563 nan 8.360 nan 0.000 0.452 35 S N 0.579 116.303 115.700 0.040 0.000 2.402 35 S HA -0.122 4.350 4.470 0.004 0.000 0.229 35 S C 1.677 176.379 174.600 0.170 0.000 1.021 35 S CA 0.749 58.999 58.200 0.083 0.000 0.974 35 S CB -0.066 63.139 63.200 0.008 0.000 0.800 35 S HN 0.229 nan 8.310 nan 0.000 0.484 36 E N 0.890 121.151 120.200 0.102 0.000 2.338 36 E HA -0.032 4.321 4.350 0.004 0.000 0.197 36 E C 1.744 178.376 176.600 0.053 0.000 1.007 36 E CA 0.559 57.007 56.400 0.080 0.000 0.849 36 E CB 0.088 29.817 29.700 0.048 0.000 0.774 36 E HN 0.381 nan 8.360 nan 0.000 0.506 37 K N -0.043 120.368 120.400 0.018 0.000 2.283 37 K HA -0.062 4.260 4.320 0.004 0.000 0.202 37 K C -0.088 176.379 176.600 -0.222 0.000 1.048 37 K CA 0.474 56.681 56.287 -0.133 0.000 0.948 37 K CB 0.045 32.392 32.500 -0.254 0.000 0.742 37 K HN 0.034 nan 8.250 nan 0.000 0.458 38 F N 1.853 121.769 119.950 -0.057 0.000 2.394 38 F HA 0.222 4.751 4.527 0.004 0.000 0.340 38 F C -1.895 173.887 175.800 -0.029 0.000 1.105 38 F CA -3.294 54.673 58.000 -0.055 0.000 1.124 38 F CB 0.283 39.234 39.000 -0.081 0.000 1.145 38 F HN -0.140 nan 8.300 nan 0.000 0.505 39 P HA -0.002 nan 4.420 nan 0.000 0.268 39 P C 0.741 178.106 177.300 0.110 0.000 1.205 39 P CA -0.218 62.937 63.100 0.092 0.000 0.771 39 P CB 0.899 32.635 31.700 0.060 0.000 0.858 40 L N 2.612 123.896 121.223 0.101 0.000 2.042 40 L HA -0.149 4.193 4.340 0.004 0.000 0.210 40 L C 0.182 177.122 176.870 0.116 0.000 1.076 40 L CA 1.678 56.593 54.840 0.124 0.000 0.749 40 L CB -1.186 40.940 42.059 0.112 0.000 0.893 40 L HN 0.404 nan 8.230 nan 0.000 0.432 41 D N -0.037 120.415 120.400 0.087 0.000 2.735 41 D HA -0.145 4.498 4.640 0.004 0.000 0.235 41 D C -2.100 174.240 176.300 0.068 0.000 1.175 41 D CA 0.820 54.861 54.000 0.068 0.000 0.683 41 D CB -1.068 39.760 40.800 0.048 0.000 1.008 41 D HN 0.375 nan 8.370 nan 0.000 0.416 42 P HA 0.140 nan 4.420 nan 0.000 0.271 42 P C -0.197 177.071 177.300 -0.054 0.000 1.216 42 P CA -0.252 62.858 63.100 0.017 0.000 0.771 42 P CB 1.275 33.036 31.700 0.102 0.000 0.864 43 V N 4.791 124.574 119.914 -0.218 0.000 2.483 43 V HA 0.376 4.499 4.120 0.004 0.000 0.297 43 V C -0.405 175.512 176.094 -0.296 0.000 1.027 43 V CA -0.347 61.878 62.300 -0.126 0.000 0.855 43 V CB 0.997 32.799 31.823 -0.033 0.000 0.995 43 V HN 0.336 nan 8.190 nan 0.000 0.424 44 F N 2.872 122.936 119.950 0.190 0.000 2.449 44 F HA 0.679 5.209 4.527 0.004 0.000 0.342 44 F C 0.152 176.161 175.800 0.347 0.000 1.127 44 F CA -0.606 57.550 58.000 0.260 0.000 0.975 44 F CB 1.904 41.054 39.000 0.251 0.000 1.146 44 F HN 0.420 nan 8.300 nan 0.000 0.444 45 E N 3.314 123.821 120.200 0.512 0.000 2.216 45 E HA 0.328 4.681 4.350 0.004 0.000 0.260 45 E C -0.710 176.062 176.600 0.287 0.000 0.880 45 E CA -0.751 55.865 56.400 0.360 0.000 0.765 45 E CB 1.048 30.874 29.700 0.209 0.000 1.174 45 E HN 0.523 nan 8.360 nan 0.000 0.417 46 R N 4.312 124.889 120.500 0.128 0.000 2.537 46 R HA 0.217 4.560 4.340 0.004 0.000 0.280 46 R C -0.193 176.059 176.300 -0.079 0.000 1.058 46 R CA -0.119 55.841 56.100 -0.233 0.000 1.057 46 R CB 0.481 30.571 30.300 -0.351 0.000 0.973 46 R HN 0.522 nan 8.270 nan 0.000 0.438 47 M N 2.595 122.131 119.600 -0.107 0.000 2.423 47 M HA 0.217 4.699 4.480 0.004 0.000 0.335 47 M C -0.096 176.165 176.300 -0.065 0.000 1.177 47 M CA -0.349 54.934 55.300 -0.029 0.000 1.038 47 M CB 1.601 34.196 32.600 -0.010 0.000 1.641 47 M HN 0.568 nan 8.290 nan 0.000 0.455 48 E N 1.424 121.599 120.200 -0.043 0.000 2.324 48 E HA 0.227 4.580 4.350 0.004 0.000 0.271 48 E C -0.778 175.763 176.600 -0.098 0.000 1.028 48 E CA 0.231 56.584 56.400 -0.078 0.000 0.890 48 E CB 0.894 30.553 29.700 -0.069 0.000 1.004 48 E HN 0.565 nan 8.360 nan 0.000 0.431 49 S N 2.308 117.920 115.700 -0.147 0.000 2.556 49 S HA 0.208 4.680 4.470 0.004 0.000 0.271 49 S C 0.128 174.605 174.600 -0.205 0.000 1.135 49 S CA -0.704 57.422 58.200 -0.124 0.000 0.858 49 S CB 0.968 64.126 63.200 -0.070 0.000 1.114 49 S HN 0.596 nan 8.310 nan 0.000 0.468 50 H N 2.298 121.338 119.070 -0.050 0.000 2.551 50 H HA 0.228 4.786 4.556 0.004 0.000 0.266 50 H C 0.263 175.560 175.328 -0.052 0.000 0.977 50 H CA 0.267 56.281 56.048 -0.056 0.000 1.163 50 H CB 0.074 29.790 29.762 -0.078 0.000 1.381 50 H HN 0.322 nan 8.280 nan 0.000 0.581 51 L N 1.629 122.879 121.223 0.045 0.000 2.525 51 L HA -0.081 4.262 4.340 0.004 0.000 0.278 51 L C 1.234 178.107 176.870 0.006 0.000 1.218 51 L CA 0.286 55.139 54.840 0.021 0.000 0.878 51 L CB 0.646 42.714 42.059 0.015 0.000 1.127 51 L HN -0.006 nan 8.230 nan 0.000 0.492 52 K N 0.509 120.914 120.400 0.009 0.000 2.436 52 K HA 0.076 4.399 4.320 0.004 0.000 0.198 52 K C 1.605 178.210 176.600 0.008 0.000 1.174 52 K CA 0.816 57.105 56.287 0.004 0.000 0.951 52 K CB 0.367 32.869 32.500 0.004 0.000 1.040 52 K HN 0.748 nan 8.250 nan 0.000 0.536 53 T N -1.795 112.768 114.554 0.014 0.000 3.086 53 T HA 0.268 4.620 4.350 0.004 0.000 0.250 53 T C 0.549 175.268 174.700 0.033 0.000 1.074 53 T CA -0.205 61.907 62.100 0.020 0.000 0.988 53 T CB 0.213 69.092 68.868 0.017 0.000 0.988 53 T HN -0.225 nan 8.240 nan 0.000 0.530 54 V N 0.850 120.786 119.914 0.035 0.000 2.888 54 V HA 0.424 4.546 4.120 0.004 0.000 0.309 54 V C -0.967 175.151 176.094 0.039 0.000 1.114 54 V CA -1.136 61.196 62.300 0.052 0.000 0.940 54 V CB 2.542 34.404 31.823 0.066 0.000 1.021 54 V HN 0.302 nan 8.190 nan 0.000 0.426 55 E N 2.147 122.384 120.200 0.061 0.000 2.249 55 E HA 0.707 5.060 4.350 0.004 0.000 0.280 55 E C -0.414 176.206 176.600 0.032 0.000 1.016 55 E CA -0.390 56.020 56.400 0.017 0.000 0.830 55 E CB 1.875 31.613 29.700 0.064 0.000 1.081 55 E HN 0.841 nan 8.360 nan 0.000 0.395 56 A N 3.556 126.329 122.820 -0.079 0.000 2.331 56 A HA 0.562 4.884 4.320 0.004 0.000 0.320 56 A C -1.606 175.937 177.584 -0.068 0.000 1.138 56 A CA -0.503 51.529 52.037 -0.007 0.000 0.790 56 A CB 0.453 19.410 19.000 -0.070 0.000 1.206 56 A HN 0.542 nan 8.150 nan 0.000 0.470 57 Y N 0.535 120.926 120.300 0.152 0.000 2.393 57 Y HA 0.396 4.949 4.550 0.004 0.000 0.341 57 Y C 0.072 176.195 175.900 0.372 0.000 0.988 57 Y CA -0.829 57.418 58.100 0.244 0.000 1.078 57 Y CB 1.793 40.416 38.460 0.271 0.000 1.203 57 Y HN 0.809 nan 8.280 nan 0.000 0.453 58 D N 2.026 122.723 120.400 0.495 0.000 2.343 58 D HA 0.369 5.011 4.640 0.004 0.000 0.255 58 D C -1.031 175.353 176.300 0.139 0.000 1.187 58 D CA 0.174 54.383 54.000 0.348 0.000 0.875 58 D CB 0.749 41.709 40.800 0.267 0.000 1.136 58 D HN 0.237 nan 8.370 nan 0.000 0.469 59 V N 3.582 123.449 119.914 -0.079 0.000 2.630 59 V HA 0.589 4.712 4.120 0.004 0.000 0.305 59 V C 0.226 176.211 176.094 -0.181 0.000 1.046 59 V CA -0.563 61.610 62.300 -0.212 0.000 0.934 59 V CB 2.049 33.658 31.823 -0.357 0.000 1.003 59 V HN 0.707 nan 8.190 nan 0.000 0.451 60 T N 4.887 119.353 114.554 -0.147 0.000 2.952 60 T HA 0.766 5.119 4.350 0.004 0.000 0.305 60 T C -0.927 173.801 174.700 0.047 0.000 1.064 60 T CA -0.341 61.715 62.100 -0.075 0.000 1.008 60 T CB 1.420 70.232 68.868 -0.094 0.000 1.078 60 T HN 0.647 nan 8.240 nan 0.000 0.459 61 F N -0.990 118.904 119.950 -0.093 0.000 2.711 61 F HA 0.840 5.369 4.527 0.005 0.000 0.313 61 F C -0.881 174.893 175.800 -0.042 0.000 1.141 61 F CA -1.231 56.736 58.000 -0.055 0.000 0.941 61 F CB 1.010 40.008 39.000 -0.004 0.000 1.349 61 F HN 0.342 nan 8.300 nan 0.000 0.464 62 S N 0.803 116.517 115.700 0.023 0.000 2.438 62 S HA 0.635 5.108 4.470 0.004 0.000 0.293 62 S C 0.323 174.901 174.600 -0.036 0.000 1.141 62 S CA -0.086 58.046 58.200 -0.114 0.000 1.080 62 S CB 0.870 64.053 63.200 -0.029 0.000 0.978 62 S HN 1.091 nan 8.310 nan 0.000 0.479 63 G N 1.420 110.094 108.800 -0.211 0.000 3.434 63 G HA2 0.246 4.208 3.960 0.004 0.000 0.192 63 G HA3 0.246 4.208 3.960 0.004 0.000 0.192 63 G C -0.517 174.373 174.900 -0.016 0.000 1.704 63 G CA -0.397 44.682 45.100 -0.035 0.000 0.936 63 G HN 0.617 nan 8.290 nan 0.000 0.623 64 Y N 2.057 122.283 120.300 -0.123 0.000 2.650 64 Y HA 0.197 4.749 4.550 0.004 0.000 0.331 64 Y C 1.309 177.031 175.900 -0.297 0.000 1.165 64 Y CA 0.427 58.443 58.100 -0.140 0.000 1.473 64 Y CB -0.000 38.394 38.460 -0.110 0.000 1.224 64 Y HN 0.515 nan 8.280 nan 0.000 0.533 65 R N 4.019 124.069 120.500 -0.750 0.000 3.416 65 R HA -0.233 4.110 4.340 0.004 0.000 0.263 65 R C 1.047 176.444 176.300 -1.504 0.000 1.053 65 R CA 0.777 56.222 56.100 -1.092 0.000 0.705 65 R CB -2.144 27.558 30.300 -0.997 0.000 1.124 65 R HN 1.326 nan 8.270 nan 0.000 0.444 66 G N -0.438 107.673 108.800 -1.147 0.000 2.168 66 G HA2 -0.379 3.583 3.960 0.004 0.000 0.263 66 G HA3 -0.379 3.583 3.960 0.004 0.000 0.263 66 G C 0.130 174.698 174.900 -0.552 0.000 0.977 66 G CA 0.742 45.352 45.100 -0.816 0.000 0.659 66 G HN 0.526 nan 8.290 nan 0.000 0.533 67 Q N 0.138 119.597 119.800 -0.569 0.000 2.327 67 Q HA 0.467 4.810 4.340 0.004 0.000 0.254 67 Q C 0.376 176.117 176.000 -0.432 0.000 0.952 67 Q CA -0.275 55.150 55.803 -0.631 0.000 0.884 67 Q CB 0.635 28.932 28.738 -0.736 0.000 1.224 67 Q HN 0.184 nan 8.270 nan 0.000 0.422 68 R N 2.557 122.845 120.500 -0.354 0.000 2.202 68 R HA 0.367 4.710 4.340 0.004 0.000 0.334 68 R C -0.479 175.679 176.300 -0.237 0.000 1.036 68 R CA -0.311 55.632 56.100 -0.262 0.000 0.878 68 R CB 0.362 30.566 30.300 -0.161 0.000 1.067 68 R HN 0.534 nan 8.270 nan 0.000 0.457 69 I N 3.327 123.615 120.570 -0.471 0.000 2.377 69 I HA 0.306 4.479 4.170 0.004 0.000 0.293 69 I C 0.617 176.514 176.117 -0.367 0.000 0.987 69 I CA -0.994 60.023 61.300 -0.472 0.000 1.185 69 I CB 1.424 38.938 38.000 -0.810 0.000 1.341 69 I HN 0.135 nan 8.210 nan 0.000 0.455 70 K N 3.502 123.761 120.400 -0.234 0.000 2.090 70 K HA 0.782 5.104 4.320 0.004 0.000 0.250 70 K C 0.294 176.754 176.600 -0.233 0.000 1.004 70 K CA -0.401 55.734 56.287 -0.253 0.000 0.919 70 K CB 1.689 33.990 32.500 -0.331 0.000 1.045 70 K HN 0.939 nan 8.250 nan 0.000 0.471 71 G N -0.232 108.324 108.800 -0.407 0.000 2.550 71 G HA2 0.516 4.478 3.960 0.004 0.000 0.293 71 G HA3 0.516 4.478 3.960 0.004 0.000 0.293 71 G C -1.967 172.519 174.900 -0.690 0.000 1.402 71 G CA -0.923 43.858 45.100 -0.532 0.000 0.784 71 G HN 0.459 nan 8.290 nan 0.000 0.482 72 W N -0.621 120.468 121.300 -0.352 0.000 2.736 72 W HA 0.671 5.334 4.660 0.004 0.000 0.335 72 W C -0.666 175.645 176.519 -0.347 0.000 1.059 72 W CA -0.916 56.287 57.345 -0.237 0.000 1.226 72 W CB 2.491 31.879 29.460 -0.120 0.000 1.416 72 W HN 0.422 nan 8.180 nan 0.000 0.505 73 L N 3.797 125.092 121.223 0.121 0.000 2.325 73 L HA 0.567 4.909 4.340 0.004 0.000 0.281 73 L C -1.244 175.701 176.870 0.125 0.000 1.004 73 L CA -0.564 54.273 54.840 -0.005 0.000 0.823 73 L CB 0.703 42.671 42.059 -0.153 0.000 1.236 73 L HN 0.297 nan 8.230 nan 0.000 0.415 74 L N 6.004 127.280 121.223 0.088 0.000 2.287 74 L HA 0.575 4.917 4.340 0.004 0.000 0.287 74 L C -0.696 176.229 176.870 0.092 0.000 1.022 74 L CA -0.299 54.616 54.840 0.125 0.000 0.814 74 L CB 1.832 43.984 42.059 0.156 0.000 1.217 74 L HN 0.265 nan 8.230 nan 0.000 0.420 75 V N 5.232 125.216 119.914 0.116 0.000 2.350 75 V HA 0.442 4.565 4.120 0.004 0.000 0.285 75 V C -2.087 174.074 176.094 0.111 0.000 1.014 75 V CA -1.627 60.734 62.300 0.101 0.000 0.831 75 V CB 1.472 33.385 31.823 0.151 0.000 1.000 75 V HN 0.562 nan 8.190 nan 0.000 0.433 76 P HA 0.194 nan 4.420 nan 0.000 0.275 76 P C -0.636 176.705 177.300 0.067 0.000 1.227 76 P CA -0.478 62.669 63.100 0.078 0.000 0.781 76 P CB 0.861 32.606 31.700 0.075 0.000 0.906 77 K N 3.524 123.957 120.400 0.055 0.000 2.167 77 K HA 0.285 4.607 4.320 0.004 0.000 0.275 77 K C -0.030 176.590 176.600 0.033 0.000 1.103 77 K CA 0.055 56.369 56.287 0.046 0.000 0.963 77 K CB -0.410 32.111 32.500 0.036 0.000 1.243 77 K HN 0.461 nan 8.250 nan 0.000 0.407 78 L N 0.001 121.243 121.223 0.031 0.000 2.327 78 L HA 0.168 4.510 4.340 0.004 0.000 0.258 78 L C 1.672 178.550 176.870 0.014 0.000 1.024 78 L CA -0.688 54.162 54.840 0.017 0.000 0.825 78 L CB 1.707 43.772 42.059 0.010 0.000 1.386 78 L HN 0.299 nan 8.230 nan 0.000 0.417 79 E N 0.092 120.296 120.200 0.005 0.000 2.077 79 E HA -0.144 4.209 4.350 0.004 0.000 0.193 79 E C 0.614 177.211 176.600 -0.004 0.000 0.989 79 E CA 1.028 57.428 56.400 0.001 0.000 0.800 79 E CB 0.037 29.736 29.700 -0.002 0.000 0.746 79 E HN 0.607 nan 8.360 nan 0.000 0.452 80 E N 0.102 120.296 120.200 -0.010 0.000 2.529 80 E HA -0.062 4.290 4.350 0.004 0.000 0.259 80 E C 1.112 177.703 176.600 -0.015 0.000 0.966 80 E CA 0.385 56.774 56.400 -0.019 0.000 0.937 80 E CB 0.832 30.513 29.700 -0.033 0.000 0.923 80 E HN 0.232 nan 8.360 nan 0.000 0.468 81 E N 3.120 123.307 120.200 -0.021 0.000 2.072 81 E HA -0.088 4.265 4.350 0.004 0.000 0.191 81 E C -0.019 176.565 176.600 -0.026 0.000 0.985 81 E CA 1.230 57.617 56.400 -0.022 0.000 0.801 81 E CB 0.196 29.879 29.700 -0.028 0.000 0.750 81 E HN 0.293 nan 8.360 nan 0.000 0.452 82 K N -0.124 120.254 120.400 -0.037 0.000 2.292 82 K HA 0.544 4.867 4.320 0.004 0.000 0.257 82 K C -0.534 176.031 176.600 -0.058 0.000 0.940 82 K CA -0.347 55.912 56.287 -0.045 0.000 0.811 82 K CB 1.898 34.362 32.500 -0.059 0.000 1.120 82 K HN 0.077 nan 8.250 nan 0.000 0.428 83 L N 3.928 125.119 121.223 -0.054 0.000 2.341 83 L HA 0.519 4.861 4.340 0.004 0.000 0.267 83 L C -2.124 174.678 176.870 -0.114 0.000 1.009 83 L CA -2.105 52.683 54.840 -0.086 0.000 0.819 83 L CB 2.454 44.484 42.059 -0.047 0.000 1.323 83 L HN 0.387 nan 8.230 nan 0.000 0.425 84 P HA 0.071 nan 4.420 nan 0.000 0.274 84 P C -1.203 176.100 177.300 0.005 0.000 1.256 84 P CA -0.447 62.549 63.100 -0.173 0.000 0.795 84 P CB 1.436 32.937 31.700 -0.331 0.000 1.038 85 C N 1.319 120.670 119.300 0.086 0.000 2.608 85 C HA 0.505 4.968 4.460 0.004 0.000 0.325 85 C C -0.884 174.114 174.990 0.013 0.000 1.147 85 C CA -0.347 58.718 59.018 0.079 0.000 1.359 85 C CB 0.657 28.398 27.740 0.001 0.000 1.912 85 C HN 0.330 nan 8.230 nan 0.000 0.466 86 V N 6.609 126.477 119.914 -0.077 0.000 2.357 86 V HA 0.389 4.512 4.120 0.004 0.000 0.284 86 V C -0.012 175.953 176.094 -0.215 0.000 1.018 86 V CA -0.402 61.713 62.300 -0.309 0.000 0.841 86 V CB 1.522 32.865 31.823 -0.799 0.000 0.991 86 V HN 0.726 nan 8.190 nan 0.000 0.437 87 V N 5.231 124.986 119.914 -0.265 0.000 2.368 87 V HA 0.317 4.440 4.120 0.004 0.000 0.266 87 V C 0.083 175.853 176.094 -0.541 0.000 1.045 87 V CA -0.306 61.788 62.300 -0.343 0.000 0.899 87 V CB 1.181 32.741 31.823 -0.439 0.000 1.006 87 V HN 0.967 nan 8.190 nan 0.000 0.470 88 Q N 4.763 124.302 119.800 -0.434 0.000 2.307 88 Q HA 0.496 4.839 4.340 0.004 0.000 0.262 88 Q C -1.564 174.176 176.000 -0.434 0.000 0.961 88 Q CA -0.317 55.262 55.803 -0.374 0.000 0.882 88 Q CB 1.216 29.867 28.738 -0.145 0.000 1.264 88 Q HN 0.625 nan 8.270 nan 0.000 0.446 89 Y N 2.813 123.135 120.300 0.037 0.000 2.419 89 Y HA 0.550 5.102 4.550 0.004 0.000 0.328 89 Y C -0.030 175.958 175.900 0.147 0.000 1.162 89 Y CA -1.059 57.086 58.100 0.074 0.000 1.174 89 Y CB 1.110 39.625 38.460 0.091 0.000 1.228 89 Y HN 0.496 nan 8.280 nan 0.000 0.473 90 I N 1.269 122.051 120.570 0.354 0.000 2.562 90 I HA 0.500 4.673 4.170 0.004 0.000 0.301 90 I C 0.795 177.172 176.117 0.432 0.000 1.003 90 I CA -1.015 60.520 61.300 0.391 0.000 1.127 90 I CB 1.617 39.791 38.000 0.289 0.000 1.304 90 I HN 0.771 nan 8.210 nan 0.000 0.446 91 G N 2.926 112.062 108.800 0.561 0.000 2.636 91 G HA2 0.040 4.003 3.960 0.004 0.000 0.246 91 G HA3 0.040 4.003 3.960 0.004 0.000 0.246 91 G C -0.743 174.493 174.900 0.560 0.000 1.216 91 G CA -0.106 45.314 45.100 0.534 0.000 0.854 91 G HN 0.525 nan 8.290 nan 0.000 0.572 92 Y N 0.793 121.292 120.300 0.331 0.000 2.811 92 Y HA -0.077 4.476 4.550 0.005 0.000 0.334 92 Y C 1.453 177.576 175.900 0.372 0.000 1.247 92 Y CA 1.434 59.692 58.100 0.264 0.000 1.526 92 Y CB 0.365 38.885 38.460 0.100 0.000 1.284 92 Y HN 0.720 nan 8.280 nan 0.000 0.586 93 N N 1.355 119.934 118.700 -0.202 0.000 2.863 93 N HA -0.173 4.570 4.740 0.004 0.000 0.245 93 N C -0.200 175.209 175.510 -0.168 0.000 1.001 93 N CA 1.161 54.164 53.050 -0.078 0.000 0.901 93 N CB -1.272 37.334 38.487 0.198 0.000 1.124 93 N HN 0.859 nan 8.380 nan 0.000 0.582 94 G N -1.769 106.910 108.800 -0.203 0.000 2.521 94 G HA2 0.778 4.740 3.960 0.004 0.000 0.323 94 G HA3 0.778 4.740 3.960 0.004 0.000 0.323 94 G C 0.336 175.019 174.900 -0.361 0.000 1.211 94 G CA 0.152 44.852 45.100 -0.666 0.000 0.979 94 G HN 0.392 nan 8.290 nan 0.000 0.490 95 G N -1.507 107.076 108.800 -0.362 0.000 2.749 95 G HA2 0.456 4.419 3.960 0.004 0.000 0.300 95 G HA3 0.456 4.419 3.960 0.004 0.000 0.300 95 G C 0.674 175.560 174.900 -0.024 0.000 1.352 95 G CA -0.128 44.868 45.100 -0.172 0.000 0.789 95 G HN 0.749 nan 8.290 nan 0.000 0.509 96 R N -0.593 119.891 120.500 -0.027 0.000 2.237 96 R HA 0.315 4.658 4.340 0.004 0.000 0.219 96 R C 1.488 178.098 176.300 0.518 0.000 1.080 96 R CA 1.176 57.354 56.100 0.130 0.000 0.995 96 R CB -0.611 29.521 30.300 -0.279 0.000 0.875 96 R HN 1.692 nan 8.270 nan 0.000 0.462 97 G N 0.830 109.737 108.800 0.178 0.000 2.596 97 G HA2 -0.349 3.614 3.960 0.004 0.000 0.295 97 G HA3 -0.349 3.614 3.960 0.004 0.000 0.295 97 G C -0.312 174.600 174.900 0.021 0.000 1.240 97 G CA 0.479 45.578 45.100 -0.001 0.000 0.985 97 G HN 0.247 nan 8.290 nan 0.000 0.555 98 F N 1.415 121.431 119.950 0.110 0.000 2.440 98 F HA 0.558 5.087 4.527 0.004 0.000 0.328 98 F C -0.886 174.645 175.800 -0.449 0.000 1.070 98 F CA -1.519 56.367 58.000 -0.190 0.000 1.011 98 F CB 1.503 40.227 39.000 -0.461 0.000 1.226 98 F HN 0.137 nan 8.300 nan 0.000 0.491 99 P HA -0.205 nan 4.420 nan 0.000 0.216 99 P C 1.270 178.518 177.300 -0.086 0.000 1.150 99 P CA 1.804 64.566 63.100 -0.563 0.000 0.843 99 P CB -0.298 31.043 31.700 -0.598 0.000 0.787 100 H N -1.930 117.122 119.070 -0.031 0.000 2.563 100 H HA 0.076 4.634 4.556 0.004 0.000 0.272 100 H C 0.405 175.706 175.328 -0.045 0.000 1.005 100 H CA 0.508 56.546 56.048 -0.016 0.000 1.171 100 H CB -0.653 29.078 29.762 -0.051 0.000 1.351 100 H HN 0.133 nan 8.280 nan 0.000 0.602 101 D N 0.388 120.566 120.400 -0.371 0.000 2.349 101 D HA -0.047 4.595 4.640 0.004 0.000 0.224 101 D C -0.208 175.626 176.300 -0.776 0.000 1.029 101 D CA 0.371 54.025 54.000 -0.578 0.000 0.879 101 D CB -0.121 40.196 40.800 -0.805 0.000 0.906 101 D HN 0.608 nan 8.370 nan 0.000 0.528 102 W N 0.645 122.005 121.300 0.100 0.000 1.433 102 W HA 0.346 5.008 4.660 0.004 0.000 0.307 102 W C 1.010 177.632 176.519 0.171 0.000 0.846 102 W CA -0.383 57.060 57.345 0.163 0.000 2.535 102 W CB -0.375 29.197 29.460 0.186 0.000 1.570 102 W HN -0.209 nan 8.180 nan 0.000 0.544 103 L N 0.269 121.639 121.223 0.245 0.000 2.492 103 L HA -0.023 4.320 4.340 0.004 0.000 0.223 103 L C 2.268 179.236 176.870 0.163 0.000 1.132 103 L CA 0.612 55.565 54.840 0.189 0.000 0.850 103 L CB -0.377 41.752 42.059 0.117 0.000 0.966 103 L HN 0.198 nan 8.230 nan 0.000 0.454 104 F N 0.488 120.462 119.950 0.041 0.000 2.031 104 F HA -0.236 4.294 4.527 0.004 0.000 0.295 104 F C 2.035 177.755 175.800 -0.134 0.000 1.133 104 F CA 1.767 59.687 58.000 -0.134 0.000 1.188 104 F CB -0.436 38.380 39.000 -0.306 0.000 0.974 104 F HN -0.041 nan 8.300 nan 0.000 0.473 105 W N 0.627 122.017 121.300 0.150 0.000 2.358 105 W HA -0.098 4.564 4.660 0.003 0.000 0.303 105 W C -0.435 176.128 176.519 0.073 0.000 1.208 105 W CA 1.069 58.438 57.345 0.039 0.000 1.274 105 W CB -2.049 27.506 29.460 0.158 0.000 1.138 105 W HN 0.091 nan 8.180 nan 0.000 0.515 106 P HA -0.165 nan 4.420 nan 0.000 0.215 106 P C 1.507 178.871 177.300 0.107 0.000 1.153 106 P CA 2.298 65.523 63.100 0.207 0.000 0.853 106 P CB -0.199 31.607 31.700 0.176 0.000 0.788 107 S N -0.956 114.753 115.700 0.014 0.000 2.419 107 S HA -0.077 4.395 4.470 0.004 0.000 0.233 107 S C 1.542 176.096 174.600 -0.077 0.000 1.016 107 S CA 1.091 59.259 58.200 -0.054 0.000 0.974 107 S CB -0.722 62.410 63.200 -0.114 0.000 0.786 107 S HN 0.115 nan 8.310 nan 0.000 0.492 108 M N 0.452 119.991 119.600 -0.102 0.000 2.568 108 M HA 0.218 4.701 4.480 0.004 0.000 0.226 108 M C 1.484 177.923 176.300 0.232 0.000 1.148 108 M CA 0.360 55.675 55.300 0.024 0.000 1.007 108 M CB -1.188 31.380 32.600 -0.053 0.000 1.651 108 M HN 0.447 nan 8.290 nan 0.000 0.488 109 G N 0.559 109.454 108.800 0.158 0.000 2.136 109 G HA2 -0.278 3.685 3.960 0.004 0.000 0.242 109 G HA3 -0.278 3.685 3.960 0.004 0.000 0.242 109 G C -0.479 174.435 174.900 0.024 0.000 0.989 109 G CA -0.173 44.966 45.100 0.066 0.000 0.682 109 G HN 0.473 nan 8.290 nan 0.000 0.522 110 Y N -0.316 120.072 120.300 0.148 0.000 2.360 110 Y HA 0.640 5.193 4.550 0.004 0.000 0.337 110 Y C 1.260 177.230 175.900 0.117 0.000 1.039 110 Y CA -1.210 56.977 58.100 0.146 0.000 1.109 110 Y CB 1.035 39.633 38.460 0.230 0.000 1.201 110 Y HN 0.139 nan 8.280 nan 0.000 0.458 111 I N 2.784 123.464 120.570 0.183 0.000 2.692 111 I HA -0.004 4.169 4.170 0.004 0.000 0.284 111 I C -0.192 176.007 176.117 0.136 0.000 1.159 111 I CA 0.198 61.561 61.300 0.104 0.000 1.423 111 I CB 0.379 38.385 38.000 0.009 0.000 1.380 111 I HN 0.548 nan 8.210 nan 0.000 0.580 112 C N 7.816 127.191 119.300 0.125 0.000 2.364 112 C HA 0.455 4.917 4.460 0.004 0.000 0.324 112 C C -0.482 174.564 174.990 0.094 0.000 1.234 112 C CA -0.658 58.441 59.018 0.135 0.000 1.417 112 C CB 0.258 28.144 27.740 0.244 0.000 2.101 112 C HN 0.606 nan 8.230 nan 0.000 0.466 113 F N 6.805 126.699 119.950 -0.093 0.000 2.361 113 F HA 0.637 5.167 4.527 0.004 0.000 0.364 113 F C -0.411 175.269 175.800 -0.200 0.000 1.117 113 F CA -0.638 57.294 58.000 -0.114 0.000 1.071 113 F CB 1.189 40.110 39.000 -0.132 0.000 1.188 113 F HN 0.378 nan 8.300 nan 0.000 0.464 114 V N 8.106 127.883 119.914 -0.228 0.000 2.350 114 V HA 0.263 4.386 4.120 0.004 0.000 0.276 114 V C 0.239 176.197 176.094 -0.226 0.000 1.028 114 V CA -0.656 61.433 62.300 -0.352 0.000 0.860 114 V CB 1.282 32.664 31.823 -0.735 0.000 0.990 114 V HN 0.829 nan 8.190 nan 0.000 0.453 115 M N 4.143 123.748 119.600 0.008 0.000 2.120 115 M HA 0.334 4.817 4.480 0.004 0.000 0.354 115 M C -0.096 176.232 176.300 0.047 0.000 1.287 115 M CA -0.439 54.978 55.300 0.195 0.000 1.103 115 M CB 0.712 33.589 32.600 0.462 0.000 1.623 115 M HN 0.681 nan 8.290 nan 0.000 0.471 116 D N 3.214 123.589 120.400 -0.042 0.000 2.423 116 D HA 0.098 4.741 4.640 0.004 0.000 0.238 116 D C -0.780 175.503 176.300 -0.028 0.000 1.142 116 D CA 0.565 54.507 54.000 -0.096 0.000 0.884 116 D CB 0.984 41.669 40.800 -0.192 0.000 1.199 116 D HN 0.546 nan 8.370 nan 0.000 0.438 117 T N 3.557 118.077 114.554 -0.057 0.000 2.743 117 T HA 0.266 4.618 4.350 0.004 0.000 0.292 117 T C -0.164 174.465 174.700 -0.119 0.000 0.972 117 T CA -0.785 61.281 62.100 -0.056 0.000 0.967 117 T CB 0.416 69.254 68.868 -0.050 0.000 0.926 117 T HN 0.319 nan 8.240 nan 0.000 0.459 118 R N 2.178 122.616 120.500 -0.102 0.000 2.485 118 R HA 0.314 4.657 4.340 0.004 0.000 0.304 118 R C 1.222 177.472 176.300 -0.084 0.000 0.934 118 R CA 0.584 56.628 56.100 -0.094 0.000 1.102 118 R CB -0.683 29.568 30.300 -0.081 0.000 0.906 118 R HN 0.863 nan 8.270 nan 0.000 0.407 119 G N 1.426 110.159 108.800 -0.112 0.000 2.184 119 G HA2 -0.329 3.634 3.960 0.004 0.000 0.264 119 G HA3 -0.329 3.634 3.960 0.004 0.000 0.264 119 G C 0.356 175.192 174.900 -0.107 0.000 0.975 119 G CA 0.691 45.756 45.100 -0.059 0.000 0.642 119 G HN 0.701 nan 8.290 nan 0.000 0.536 120 Q N -0.954 118.653 119.800 -0.320 0.000 3.050 120 Q HA 0.469 4.812 4.340 0.004 0.000 0.256 120 Q C 1.793 177.674 176.000 -0.200 0.000 1.161 120 Q CA -0.098 55.455 55.803 -0.416 0.000 0.329 120 Q CB -0.325 28.001 28.738 -0.686 0.000 5.721 120 Q HN 1.329 nan 8.270 nan 0.000 0.326 121 G N 0.616 109.274 108.800 -0.237 0.000 2.341 121 G HA2 -0.260 3.703 3.960 0.004 0.000 0.292 121 G HA3 -0.260 3.703 3.960 0.004 0.000 0.292 121 G C 0.251 175.054 174.900 -0.162 0.000 1.021 121 G CA 0.787 45.756 45.100 -0.218 0.000 0.905 121 G HN 0.300 nan 8.290 nan 0.000 0.508 122 S N -1.989 113.639 115.700 -0.120 0.000 2.817 122 S HA 0.368 4.841 4.470 0.004 0.000 0.262 122 S C 1.969 176.562 174.600 -0.011 0.000 1.051 122 S CA 0.799 58.966 58.200 -0.055 0.000 1.185 122 S CB 0.722 63.912 63.200 -0.017 0.000 1.152 122 S HN 0.934 nan 8.310 nan 0.000 0.653 123 G N 1.320 110.116 108.800 -0.006 0.000 2.641 123 G HA2 0.054 4.017 3.960 0.004 0.000 0.211 123 G HA3 0.054 4.017 3.960 0.004 0.000 0.211 123 G C 1.043 176.060 174.900 0.195 0.000 1.190 123 G CA 0.596 45.771 45.100 0.124 0.000 0.842 123 G HN 0.602 nan 8.290 nan 0.000 0.585 124 W N -1.636 119.690 121.300 0.043 0.000 2.592 124 W HA 0.630 5.293 4.660 0.005 0.000 0.306 124 W C -1.007 175.536 176.519 0.040 0.000 0.991 124 W CA -0.276 57.094 57.345 0.043 0.000 1.430 124 W CB 0.339 29.828 29.460 0.048 0.000 1.017 124 W HN 0.057 nan 8.180 nan 0.000 0.557 125 L N 2.987 123.873 121.223 -0.562 0.000 2.526 125 L HA 0.353 4.696 4.340 0.004 0.000 0.263 125 L C 0.011 176.653 176.870 -0.381 0.000 0.943 125 L CA -1.272 53.276 54.840 -0.486 0.000 0.859 125 L CB 1.809 43.365 42.059 -0.837 0.000 1.313 125 L HN 0.089 nan 8.230 nan 0.000 0.406 126 K N 2.504 122.765 120.400 -0.231 0.000 2.380 126 K HA 0.665 4.988 4.320 0.004 0.000 0.267 126 K C -0.046 176.429 176.600 -0.208 0.000 0.990 126 K CA 0.163 56.331 56.287 -0.197 0.000 0.946 126 K CB 0.683 33.078 32.500 -0.175 0.000 0.937 126 K HN 0.696 nan 8.250 nan 0.000 0.491 127 G N 0.550 109.240 108.800 -0.182 0.000 2.658 127 G HA2 0.325 4.288 3.960 0.004 0.000 0.292 127 G HA3 0.325 4.288 3.960 0.004 0.000 0.292 127 G C -0.933 173.869 174.900 -0.164 0.000 1.320 127 G CA -0.728 44.265 45.100 -0.178 0.000 0.933 127 G HN 0.726 nan 8.290 nan 0.000 0.476 128 D N -0.374 119.919 120.400 -0.179 0.000 2.525 128 D HA 0.126 4.769 4.640 0.004 0.000 0.231 128 D C 0.018 176.222 176.300 -0.160 0.000 1.216 128 D CA 0.340 54.241 54.000 -0.165 0.000 0.813 128 D CB 1.279 41.964 40.800 -0.191 0.000 1.108 128 D HN 0.250 nan 8.370 nan 0.000 0.524 129 T N 3.456 117.912 114.554 -0.163 0.000 2.770 129 T HA 0.379 4.732 4.350 0.004 0.000 0.283 129 T C -2.473 172.124 174.700 -0.172 0.000 0.988 129 T CA -1.290 60.719 62.100 -0.151 0.000 0.957 129 T CB 2.713 71.498 68.868 -0.139 0.000 0.930 129 T HN -0.078 nan 8.240 nan 0.000 0.443 130 P HA 0.341 nan 4.420 nan 0.000 0.278 130 P C -0.635 176.428 177.300 -0.396 0.000 1.258 130 P CA -0.489 62.394 63.100 -0.362 0.000 0.811 130 P CB 0.855 32.221 31.700 -0.556 0.000 1.063 131 D N -0.313 119.908 120.400 -0.297 0.000 2.312 131 D HA 0.273 4.916 4.640 0.004 0.000 0.248 131 D C -1.196 174.924 176.300 -0.300 0.000 1.086 131 D CA -0.097 53.816 54.000 -0.145 0.000 0.948 131 D CB 0.238 41.055 40.800 0.028 0.000 1.162 131 D HN 0.193 nan 8.370 nan 0.000 0.446 132 Y N 1.588 121.871 120.300 -0.027 0.000 2.445 132 Y HA 0.324 4.877 4.550 0.004 0.000 0.332 132 Y C -1.996 173.903 175.900 -0.002 0.000 1.037 132 Y CA -2.080 56.009 58.100 -0.018 0.000 1.296 132 Y CB 1.328 39.772 38.460 -0.026 0.000 1.099 132 Y HN 0.160 nan 8.280 nan 0.000 0.496 133 P HA 0.088 nan 4.420 nan 0.000 0.274 133 P C -0.247 177.107 177.300 0.089 0.000 1.237 133 P CA -0.359 62.786 63.100 0.075 0.000 0.793 133 P CB 1.308 33.029 31.700 0.035 0.000 0.977 134 E N 1.291 121.538 120.200 0.078 0.000 1.858 134 E HA 0.129 4.481 4.350 0.004 0.000 0.278 134 E C 1.425 178.056 176.600 0.053 0.000 1.172 134 E CA 0.506 56.955 56.400 0.080 0.000 1.127 134 E CB -1.031 28.720 29.700 0.085 0.000 1.084 134 E HN 0.746 nan 8.360 nan 0.000 0.455 135 G N 4.829 113.658 108.800 0.048 0.000 2.793 135 G HA2 -0.315 3.647 3.960 0.004 0.000 0.334 135 G HA3 -0.315 3.647 3.960 0.004 0.000 0.334 135 G C -1.859 173.056 174.900 0.026 0.000 1.186 135 G CA -0.115 45.006 45.100 0.034 0.000 0.960 135 G HN 0.476 nan 8.290 nan 0.000 0.562 136 P HA 0.578 nan 4.420 nan 0.000 0.285 136 P C -0.495 176.814 177.300 0.015 0.000 1.259 136 P CA -0.513 62.598 63.100 0.017 0.000 0.794 136 P CB 1.694 33.404 31.700 0.017 0.000 0.940 137 V N 3.197 123.115 119.914 0.008 0.000 2.284 137 V HA 0.101 4.224 4.120 0.004 0.000 0.260 137 V C 0.360 176.459 176.094 0.009 0.000 1.084 137 V CA -0.483 61.817 62.300 0.001 0.000 0.894 137 V CB -0.257 31.557 31.823 -0.014 0.000 1.119 137 V HN 0.504 nan 8.190 nan 0.000 0.484 138 D N 5.715 126.126 120.400 0.019 0.000 2.406 138 D HA 0.109 4.751 4.640 0.004 0.000 0.234 138 D C -2.093 174.243 176.300 0.060 0.000 1.196 138 D CA -0.589 53.432 54.000 0.037 0.000 0.881 138 D CB 0.331 41.154 40.800 0.039 0.000 1.205 138 D HN 0.324 nan 8.370 nan 0.000 0.453 139 P HA -0.013 nan 4.420 nan 0.000 0.261 139 P C -0.795 176.649 177.300 0.239 0.000 1.165 139 P CA 0.553 63.733 63.100 0.134 0.000 0.759 139 P CB 0.155 31.947 31.700 0.153 0.000 0.772 140 Q N 1.689 121.631 119.800 0.236 0.000 2.534 140 Q HA 0.446 4.788 4.340 0.004 0.000 0.290 140 Q C -1.516 174.666 176.000 0.304 0.000 0.991 140 Q CA -1.112 54.891 55.803 0.334 0.000 0.783 140 Q CB 0.841 29.656 28.738 0.128 0.000 1.470 140 Q HN 0.259 nan 8.270 nan 0.000 0.406 141 Y N 1.563 122.042 120.300 0.297 0.000 2.336 141 Y HA 0.342 4.895 4.550 0.005 0.000 0.331 141 Y C -2.157 173.783 175.900 0.066 0.000 1.211 141 Y CA -1.679 56.531 58.100 0.183 0.000 1.346 141 Y CB 1.035 39.633 38.460 0.230 0.000 1.271 141 Y HN 0.527 nan 8.280 nan 0.000 0.538 142 P HA 0.143 nan 4.420 nan 0.000 0.259 142 P C -0.137 177.133 177.300 -0.050 0.000 1.163 142 P CA 1.778 64.709 63.100 -0.282 0.000 0.760 142 P CB 0.029 31.496 31.700 -0.388 0.000 0.762 143 G N 2.104 110.760 108.800 -0.241 0.000 2.352 143 G HA2 -0.119 3.843 3.960 0.004 0.000 0.324 143 G HA3 -0.119 3.843 3.960 0.004 0.000 0.324 143 G C -0.266 174.278 174.900 -0.593 0.000 1.249 143 G CA -0.694 44.225 45.100 -0.302 0.000 1.053 143 G HN 0.279 nan 8.290 nan 0.000 0.492 144 F N 0.109 120.075 119.950 0.027 0.000 2.727 144 F HA 0.333 4.862 4.527 0.004 0.000 0.302 144 F C 2.764 178.473 175.800 -0.152 0.000 1.107 144 F CA 0.226 58.017 58.000 -0.350 0.000 1.277 144 F CB 0.138 38.699 39.000 -0.731 0.000 1.079 144 F HN 0.190 nan 8.300 nan 0.000 0.594 145 M N 0.046 119.831 119.600 0.309 0.000 2.296 145 M HA -0.054 4.429 4.480 0.004 0.000 0.265 145 M C 1.847 178.277 176.300 0.216 0.000 1.064 145 M CA 1.665 57.179 55.300 0.357 0.000 1.109 145 M CB -1.606 31.190 32.600 0.327 0.000 1.396 145 M HN 0.225 nan 8.290 nan 0.000 0.430 146 T N -3.132 111.464 114.554 0.069 0.000 3.054 146 T HA 0.176 4.529 4.350 0.004 0.000 0.255 146 T C 0.815 175.464 174.700 -0.084 0.000 1.035 146 T CA -0.417 61.618 62.100 -0.107 0.000 0.941 146 T CB 0.052 68.779 68.868 -0.236 0.000 1.026 146 T HN 0.253 nan 8.240 nan 0.000 0.533 147 R N 1.546 122.005 120.500 -0.068 0.000 2.402 147 R HA 0.395 4.737 4.340 0.004 0.000 0.331 147 R C 1.222 177.501 176.300 -0.034 0.000 1.040 147 R CA 1.079 57.120 56.100 -0.097 0.000 0.980 147 R CB -0.855 29.325 30.300 -0.200 0.000 0.967 147 R HN 0.505 nan 8.270 nan 0.000 0.440 148 G N 4.323 113.124 108.800 0.002 0.000 2.136 148 G HA2 -0.286 3.677 3.960 0.004 0.000 0.242 148 G HA3 -0.286 3.677 3.960 0.004 0.000 0.242 148 G C 0.496 175.455 174.900 0.099 0.000 0.989 148 G CA 0.199 45.326 45.100 0.045 0.000 0.682 148 G HN 0.716 nan 8.290 nan 0.000 0.522 149 I N 0.057 120.635 120.570 0.013 0.000 2.756 149 I HA 0.073 4.246 4.170 0.004 0.000 0.262 149 I C 2.223 178.196 176.117 -0.240 0.000 1.225 149 I CA 0.795 61.984 61.300 -0.185 0.000 1.472 149 I CB 0.015 37.754 38.000 -0.436 0.000 1.094 149 I HN 0.354 nan 8.210 nan 0.000 0.454 150 L N 0.013 121.158 121.223 -0.130 0.000 2.610 150 L HA 0.065 4.408 4.340 0.004 0.000 0.232 150 L C -0.117 176.721 176.870 -0.053 0.000 1.149 150 L CA 0.288 55.082 54.840 -0.077 0.000 0.872 150 L CB -0.349 41.698 42.059 -0.021 0.000 0.992 150 L HN 0.228 nan 8.230 nan 0.000 0.447 151 D N -1.173 119.195 120.400 -0.053 0.000 2.931 151 D HA 0.153 4.795 4.640 0.004 0.000 0.215 151 D C -2.157 174.125 176.300 -0.029 0.000 1.297 151 D CA -1.501 52.473 54.000 -0.043 0.000 0.892 151 D CB 2.154 42.947 40.800 -0.012 0.000 1.642 151 D HN -0.337 nan 8.370 nan 0.000 0.560 152 P HA -0.096 nan 4.420 nan 0.000 0.219 152 P C 1.053 178.467 177.300 0.190 0.000 1.146 152 P CA 0.742 63.817 63.100 -0.041 0.000 0.808 152 P CB 0.475 31.673 31.700 -0.837 0.000 0.779 153 R N -0.175 120.404 120.500 0.130 0.000 2.148 153 R HA -0.027 4.316 4.340 0.004 0.000 0.227 153 R C 2.109 178.488 176.300 0.132 0.000 1.103 153 R CA 1.885 58.102 56.100 0.195 0.000 0.983 153 R CB -0.793 29.580 30.300 0.120 0.000 0.874 153 R HN 0.343 nan 8.270 nan 0.000 0.451 154 T N -3.495 111.117 114.554 0.096 0.000 3.060 154 T HA 0.026 4.379 4.350 0.004 0.000 0.249 154 T C 0.270 174.995 174.700 0.041 0.000 1.079 154 T CA -0.328 61.805 62.100 0.055 0.000 1.013 154 T CB -0.090 68.804 68.868 0.043 0.000 0.975 154 T HN 0.031 nan 8.240 nan 0.000 0.518 155 Y N 2.171 122.409 120.300 -0.104 0.000 2.425 155 Y HA 0.247 4.800 4.550 0.004 0.000 0.331 155 Y C 1.314 177.050 175.900 -0.272 0.000 1.157 155 Y CA -2.159 55.807 58.100 -0.224 0.000 1.372 155 Y CB 0.364 38.574 38.460 -0.416 0.000 1.253 155 Y HN 0.179 nan 8.280 nan 0.000 0.536 156 Y N 4.855 124.568 120.300 -0.978 0.000 2.102 156 Y HA -0.366 4.187 4.550 0.004 0.000 0.280 156 Y C 1.269 176.636 175.900 -0.889 0.000 1.178 156 Y CA 2.249 59.831 58.100 -0.865 0.000 1.146 156 Y CB -0.621 37.313 38.460 -0.878 0.000 0.968 156 Y HN 0.757 nan 8.280 nan 0.000 0.504 157 Y N 0.159 119.760 120.300 -1.166 0.000 2.571 157 Y HA -0.056 4.498 4.550 0.006 0.000 0.294 157 Y C 2.651 178.163 175.900 -0.648 0.000 1.141 157 Y CA 1.194 58.685 58.100 -1.016 0.000 1.308 157 Y CB -0.497 37.401 38.460 -0.936 0.000 1.002 157 Y HN 0.125 nan 8.280 nan 0.000 0.551 158 R N 0.636 121.050 120.500 -0.143 0.000 2.081 158 R HA -0.159 4.184 4.340 0.004 0.000 0.235 158 R C 2.057 178.314 176.300 -0.072 0.000 1.131 158 R CA 1.492 57.776 56.100 0.308 0.000 0.960 158 R CB 0.009 30.453 30.300 0.241 0.000 0.856 158 R HN 0.285 nan 8.270 nan 0.000 0.436 159 R N -0.386 119.795 120.500 -0.533 0.000 2.062 159 R HA -0.032 4.311 4.340 0.004 0.000 0.229 159 R C 2.338 178.457 176.300 -0.302 0.000 1.128 159 R CA 1.320 57.028 56.100 -0.654 0.000 0.960 159 R CB -0.320 29.499 30.300 -0.801 0.000 0.855 159 R HN 0.076 nan 8.270 nan 0.000 0.432 160 V N 1.043 120.686 119.914 -0.452 0.000 2.295 160 V HA -0.240 3.883 4.120 0.004 0.000 0.246 160 V C 2.137 178.303 176.094 0.119 0.000 1.049 160 V CA 1.700 63.857 62.300 -0.238 0.000 1.024 160 V CB -0.543 31.073 31.823 -0.345 0.000 0.648 160 V HN 0.135 nan 8.190 nan 0.000 0.447 161 F N 0.899 120.892 119.950 0.071 0.000 2.171 161 F HA -0.132 4.398 4.527 0.005 0.000 0.300 161 F C 2.625 178.458 175.800 0.056 0.000 1.090 161 F CA 1.607 59.633 58.000 0.042 0.000 1.293 161 F CB -1.852 37.222 39.000 0.123 0.000 1.013 161 F HN 0.161 nan 8.300 nan 0.000 0.486 162 T N -0.383 114.388 114.554 0.362 0.000 2.737 162 T HA -0.155 4.198 4.350 0.004 0.000 0.265 162 T C 1.485 176.323 174.700 0.231 0.000 1.038 162 T CA 1.524 63.808 62.100 0.307 0.000 1.144 162 T CB -0.362 68.741 68.868 0.391 0.000 0.866 162 T HN 0.080 nan 8.240 nan 0.000 0.434 163 D N 1.623 122.145 120.400 0.202 0.000 2.133 163 D HA -0.116 4.526 4.640 0.004 0.000 0.192 163 D C 2.293 178.779 176.300 0.310 0.000 1.001 163 D CA 1.499 55.645 54.000 0.245 0.000 0.844 163 D CB -0.529 40.360 40.800 0.148 0.000 0.944 163 D HN 0.434 nan 8.370 nan 0.000 0.447 164 A N 0.291 123.205 122.820 0.157 0.000 1.930 164 A HA -0.100 4.223 4.320 0.004 0.000 0.217 164 A C 2.516 180.129 177.584 0.049 0.000 1.175 164 A CA 1.069 53.128 52.037 0.036 0.000 0.627 164 A CB -0.598 18.180 19.000 -0.370 0.000 0.815 164 A HN 0.162 nan 8.150 nan 0.000 0.443 165 V N 0.207 120.136 119.914 0.025 0.000 2.427 165 V HA -0.189 3.933 4.120 0.004 0.000 0.248 165 V C 2.635 178.734 176.094 0.008 0.000 1.051 165 V CA 1.798 64.100 62.300 0.003 0.000 1.048 165 V CB -0.731 31.099 31.823 0.012 0.000 0.666 165 V HN 0.457 nan 8.190 nan 0.000 0.456 166 R N 0.202 120.751 120.500 0.082 0.000 2.148 166 R HA 0.034 4.376 4.340 0.004 0.000 0.223 166 R C 2.366 178.519 176.300 -0.246 0.000 1.088 166 R CA 1.270 57.412 56.100 0.069 0.000 0.985 166 R CB -0.863 29.624 30.300 0.312 0.000 0.880 166 R HN 0.524 nan 8.270 nan 0.000 0.451 167 A N 0.890 123.504 122.820 -0.343 0.000 1.940 167 A HA -0.121 4.202 4.320 0.004 0.000 0.219 167 A C 2.399 179.461 177.584 -0.870 0.000 1.176 167 A CA 1.543 53.043 52.037 -0.896 0.000 0.631 167 A CB -0.486 18.317 19.000 -0.328 0.000 0.814 167 A HN 0.097 nan 8.150 nan 0.000 0.446 168 V N 0.348 120.004 119.914 -0.431 0.000 2.427 168 V HA -0.204 3.919 4.120 0.004 0.000 0.248 168 V C 2.462 178.382 176.094 -0.289 0.000 1.051 168 V CA 1.975 64.072 62.300 -0.337 0.000 1.048 168 V CB -0.748 30.985 31.823 -0.151 0.000 0.666 168 V HN 0.541 nan 8.190 nan 0.000 0.456 169 E N 0.712 120.775 120.200 -0.228 0.000 2.072 169 E HA -0.168 4.185 4.350 0.004 0.000 0.191 169 E C 2.390 178.904 176.600 -0.143 0.000 0.985 169 E CA 1.492 57.809 56.400 -0.137 0.000 0.801 169 E CB -0.454 29.206 29.700 -0.066 0.000 0.750 169 E HN 0.582 nan 8.360 nan 0.000 0.452 170 A N 1.779 124.427 122.820 -0.286 0.000 1.898 170 A HA -0.053 4.270 4.320 0.004 0.000 0.216 170 A C 2.474 180.091 177.584 0.054 0.000 1.181 170 A CA 1.945 53.894 52.037 -0.146 0.000 0.620 170 A CB -0.611 18.148 19.000 -0.401 0.000 0.819 170 A HN 0.265 nan 8.150 nan 0.000 0.442 171 A N 0.026 122.638 122.820 -0.347 0.000 1.883 171 A HA 0.082 4.404 4.320 0.004 0.000 0.217 171 A C 2.494 180.087 177.584 0.014 0.000 1.186 171 A CA 2.315 54.280 52.037 -0.120 0.000 0.624 171 A CB -1.087 17.679 19.000 -0.390 0.000 0.822 171 A HN 1.153 nan 8.150 nan 0.000 0.444 172 A N 0.086 122.873 122.820 -0.055 0.000 2.019 172 A HA -0.047 4.275 4.320 0.004 0.000 0.219 172 A C 2.404 180.003 177.584 0.025 0.000 1.164 172 A CA 2.101 54.126 52.037 -0.021 0.000 0.644 172 A CB -0.852 18.119 19.000 -0.048 0.000 0.805 172 A HN 1.076 nan 8.150 nan 0.000 0.449 173 S N -1.492 114.256 115.700 0.081 0.000 2.481 173 S HA 0.030 4.502 4.470 0.004 0.000 0.231 173 S C 0.486 175.131 174.600 0.076 0.000 0.996 173 S CA -0.117 58.148 58.200 0.109 0.000 0.942 173 S CB -0.559 62.760 63.200 0.198 0.000 0.768 173 S HN 0.322 nan 8.310 nan 0.000 0.520 174 F N 3.780 123.651 119.950 -0.132 0.000 2.495 174 F HA 0.363 4.893 4.527 0.004 0.000 0.365 174 F C -1.649 174.014 175.800 -0.229 0.000 1.090 174 F CA -2.281 55.495 58.000 -0.372 0.000 1.235 174 F CB 1.052 39.690 39.000 -0.603 0.000 1.119 174 F HN -0.009 nan 8.300 nan 0.000 0.562 175 P HA -0.180 nan 4.420 nan 0.000 0.218 175 P C 0.538 177.705 177.300 -0.222 0.000 1.149 175 P CA 1.539 64.411 63.100 -0.380 0.000 0.817 175 P CB 0.070 31.506 31.700 -0.440 0.000 0.785 176 Q N -0.958 118.733 119.800 -0.182 0.000 2.444 176 Q HA 0.097 4.440 4.340 0.004 0.000 0.206 176 Q C 0.034 176.071 176.000 0.062 0.000 0.948 176 Q CA -0.010 55.797 55.803 0.007 0.000 0.946 176 Q CB 0.089 28.894 28.738 0.112 0.000 1.027 176 Q HN 0.088 nan 8.270 nan 0.000 0.513 177 V N 2.133 122.092 119.914 0.075 0.000 2.461 177 V HA 0.024 4.147 4.120 0.004 0.000 0.275 177 V C -0.049 176.027 176.094 -0.031 0.000 1.047 177 V CA -0.539 61.780 62.300 0.032 0.000 0.955 177 V CB 1.258 33.111 31.823 0.051 0.000 0.988 177 V HN 0.119 nan 8.190 nan 0.000 0.471 178 D N 4.278 124.639 120.400 -0.065 0.000 2.352 178 D HA 0.112 4.755 4.640 0.004 0.000 0.245 178 D C 1.116 177.349 176.300 -0.112 0.000 1.224 178 D CA 0.119 54.060 54.000 -0.099 0.000 0.879 178 D CB 1.225 41.940 40.800 -0.141 0.000 1.057 178 D HN 0.580 nan 8.370 nan 0.000 0.491 179 Q N 2.247 121.994 119.800 -0.087 0.000 2.364 179 Q HA -0.117 4.226 4.340 0.004 0.000 0.209 179 Q C 0.722 176.664 176.000 -0.097 0.000 0.977 179 Q CA 0.720 56.475 55.803 -0.079 0.000 0.885 179 Q CB 0.406 29.111 28.738 -0.055 0.000 0.941 179 Q HN 0.507 nan 8.270 nan 0.000 0.464 180 E N 0.538 120.661 120.200 -0.129 0.000 2.427 180 E HA -0.020 4.333 4.350 0.004 0.000 0.196 180 E C 0.349 176.772 176.600 -0.295 0.000 1.028 180 E CA 0.552 56.862 56.400 -0.150 0.000 0.864 180 E CB 0.262 29.882 29.700 -0.133 0.000 0.813 180 E HN 0.248 nan 8.360 nan 0.000 0.514 181 R N 0.424 120.691 120.500 -0.389 0.000 2.795 181 R HA 0.393 4.736 4.340 0.004 0.000 0.320 181 R C -0.290 175.855 176.300 -0.257 0.000 1.223 181 R CA -0.135 55.539 56.100 -0.710 0.000 1.305 181 R CB 0.590 30.243 30.300 -1.078 0.000 1.318 181 R HN -0.047 nan 8.270 nan 0.000 0.636 182 I N 1.549 122.058 120.570 -0.102 0.000 2.304 182 I HA 0.245 4.418 4.170 0.004 0.000 0.291 182 I C -0.057 176.080 176.117 0.034 0.000 1.018 182 I CA -0.869 60.409 61.300 -0.036 0.000 1.260 182 I CB 1.675 39.640 38.000 -0.059 0.000 1.390 182 I HN -0.104 nan 8.210 nan 0.000 0.475 183 V N 7.300 127.220 119.914 0.011 0.000 2.483 183 V HA 0.448 4.571 4.120 0.004 0.000 0.295 183 V C 0.111 176.136 176.094 -0.115 0.000 1.035 183 V CA -0.695 61.597 62.300 -0.012 0.000 0.896 183 V CB 1.860 33.631 31.823 -0.088 0.000 0.986 183 V HN 0.526 nan 8.190 nan 0.000 0.447 184 I N 1.871 122.393 120.570 -0.080 0.000 2.412 184 I HA 0.970 5.143 4.170 0.004 0.000 0.296 184 I C -0.102 175.953 176.117 -0.103 0.000 0.987 184 I CA -0.503 60.739 61.300 -0.096 0.000 1.180 184 I CB 1.682 39.706 38.000 0.039 0.000 1.340 184 I HN 0.627 nan 8.210 nan 0.000 0.455 185 A N 4.036 126.770 122.820 -0.145 0.000 2.520 185 A HA 0.981 5.304 4.320 0.004 0.000 0.298 185 A C -0.433 177.167 177.584 0.027 0.000 1.051 185 A CA -0.256 51.730 52.037 -0.084 0.000 0.690 185 A CB 1.705 20.622 19.000 -0.138 0.000 1.281 185 A HN 1.279 nan 8.150 nan 0.000 0.402 186 G N -0.418 108.430 108.800 0.080 0.000 2.616 186 G HA2 0.666 4.629 3.960 0.004 0.000 0.294 186 G HA3 0.666 4.629 3.960 0.004 0.000 0.294 186 G C -0.529 174.438 174.900 0.112 0.000 1.489 186 G CA 0.258 45.454 45.100 0.159 0.000 0.836 186 G HN 1.481 nan 8.290 nan 0.000 0.527 187 G N -0.435 108.454 108.800 0.148 0.000 2.448 187 G HA2 0.736 4.699 3.960 0.004 0.000 0.324 187 G HA3 0.736 4.699 3.960 0.004 0.000 0.324 187 G C 0.443 175.444 174.900 0.168 0.000 1.203 187 G CA 0.858 46.019 45.100 0.102 0.000 0.954 187 G HN 1.803 nan 8.290 nan 0.000 0.480 188 S N -0.064 115.749 115.700 0.187 0.000 4.059 188 S HA -0.398 4.075 4.470 0.004 0.000 0.624 188 S C 1.821 176.639 174.600 0.364 0.000 2.019 188 S CA 1.328 59.708 58.200 0.300 0.000 4.197 188 S CB -1.345 62.025 63.200 0.282 0.000 0.215 188 S HN 0.973 nan 8.310 nan 0.000 0.609 189 Q N 1.631 121.667 119.800 0.393 0.000 2.133 189 Q HA -0.184 4.159 4.340 0.004 0.000 0.208 189 Q C 2.289 178.520 176.000 0.386 0.000 0.991 189 Q CA 2.241 58.352 55.803 0.513 0.000 0.867 189 Q CB -1.047 28.033 28.738 0.570 0.000 0.911 189 Q HN 0.801 nan 8.270 nan 0.000 0.417 190 G N -0.342 108.666 108.800 0.347 0.000 2.442 190 G HA2 -0.252 3.710 3.960 0.004 0.000 0.219 190 G HA3 -0.252 3.710 3.960 0.004 0.000 0.219 190 G C 1.293 176.337 174.900 0.240 0.000 1.141 190 G CA 0.781 46.076 45.100 0.325 0.000 0.763 190 G HN 0.547 nan 8.290 nan 0.000 0.554 191 G N 0.724 109.638 108.800 0.190 0.000 2.418 191 G HA2 0.058 4.020 3.960 0.004 0.000 0.217 191 G HA3 0.058 4.020 3.960 0.004 0.000 0.217 191 G C 1.754 176.693 174.900 0.065 0.000 1.158 191 G CA 1.345 46.503 45.100 0.097 0.000 0.771 191 G HN 0.586 nan 8.290 nan 0.000 0.545 192 G N 0.846 109.724 108.800 0.130 0.000 2.408 192 G HA2 -0.094 3.868 3.960 0.004 0.000 0.217 192 G HA3 -0.094 3.868 3.960 0.004 0.000 0.217 192 G C 1.763 176.609 174.900 -0.090 0.000 1.150 192 G CA 0.691 45.837 45.100 0.077 0.000 0.776 192 G HN 0.441 nan 8.290 nan 0.000 0.542 193 I N 1.392 121.940 120.570 -0.036 0.000 2.179 193 I HA -0.162 4.011 4.170 0.004 0.000 0.242 193 I C 3.260 179.091 176.117 -0.478 0.000 1.088 193 I CA 1.068 62.197 61.300 -0.285 0.000 1.357 193 I CB -0.169 37.705 38.000 -0.210 0.000 1.051 193 I HN 0.228 nan 8.210 nan 0.000 0.409 194 A N 0.401 123.110 122.820 -0.185 0.000 1.969 194 A HA -0.179 4.143 4.320 0.004 0.000 0.218 194 A C 2.216 179.699 177.584 -0.169 0.000 1.169 194 A CA 1.300 53.306 52.037 -0.052 0.000 0.635 194 A CB -0.665 18.408 19.000 0.121 0.000 0.810 194 A HN 0.344 nan 8.150 nan 0.000 0.445 195 L N -0.228 120.881 121.223 -0.191 0.000 2.017 195 L HA -0.065 4.277 4.340 0.004 0.000 0.208 195 L C 2.780 179.451 176.870 -0.331 0.000 1.073 195 L CA 2.062 56.827 54.840 -0.124 0.000 0.745 195 L CB -0.997 41.061 42.059 -0.002 0.000 0.894 195 L HN 0.364 nan 8.230 nan 0.000 0.432 196 A N -1.246 121.092 122.820 -0.803 0.000 1.883 196 A HA -0.185 4.138 4.320 0.004 0.000 0.217 196 A C 2.284 179.286 177.584 -0.971 0.000 1.186 196 A CA 2.158 53.215 52.037 -1.634 0.000 0.624 196 A CB -1.153 16.349 19.000 -2.496 0.000 0.822 196 A HN 0.281 nan 8.150 nan 0.000 0.444 197 V N 1.151 120.674 119.914 -0.651 0.000 2.407 197 V HA -0.256 3.867 4.120 0.004 0.000 0.248 197 V C 2.960 178.939 176.094 -0.192 0.000 1.055 197 V CA 2.335 64.422 62.300 -0.354 0.000 1.049 197 V CB -0.995 30.697 31.823 -0.219 0.000 0.662 197 V HN 0.847 nan 8.190 nan 0.000 0.455 198 S N 0.850 116.472 115.700 -0.131 0.000 2.419 198 S HA -0.129 4.344 4.470 0.004 0.000 0.235 198 S C 1.896 176.492 174.600 -0.007 0.000 1.019 198 S CA 1.399 59.599 58.200 -0.000 0.000 0.982 198 S CB -0.322 62.961 63.200 0.138 0.000 0.789 198 S HN 0.593 nan 8.310 nan 0.000 0.490 199 A N 0.893 123.675 122.820 -0.065 0.000 1.997 199 A HA 0.495 4.818 4.320 0.004 0.000 0.212 199 A C 2.123 179.693 177.584 -0.024 0.000 1.178 199 A CA 0.403 52.440 52.037 0.000 0.000 0.698 199 A CB -0.296 18.792 19.000 0.147 0.000 0.842 199 A HN 0.512 nan 8.150 nan 0.000 0.458 200 L N -0.942 120.209 121.223 -0.120 0.000 2.408 200 L HA 0.140 4.482 4.340 0.004 0.000 0.215 200 L C 1.312 178.154 176.870 -0.046 0.000 1.081 200 L CA 0.246 55.029 54.840 -0.094 0.000 0.840 200 L CB 0.125 42.054 42.059 -0.217 0.000 1.002 200 L HN 0.322 nan 8.230 nan 0.000 0.468 201 S N -0.267 115.399 115.700 -0.057 0.000 2.586 201 S HA 0.192 4.665 4.470 0.004 0.000 0.274 201 S C 0.929 175.524 174.600 -0.009 0.000 1.281 201 S CA -0.561 57.621 58.200 -0.030 0.000 1.035 201 S CB 0.956 64.133 63.200 -0.038 0.000 0.962 201 S HN 0.042 nan 8.310 nan 0.000 0.512 202 K N 2.604 123.002 120.400 -0.003 0.000 2.352 202 K HA 0.215 4.538 4.320 0.004 0.000 0.194 202 K C 1.118 177.718 176.600 0.000 0.000 1.038 202 K CA 0.268 56.557 56.287 0.004 0.000 1.023 202 K CB 0.119 32.623 32.500 0.008 0.000 0.840 202 K HN 0.509 nan 8.250 nan 0.000 0.519 203 K N 0.772 121.165 120.400 -0.011 0.000 2.323 203 K HA 0.173 4.495 4.320 0.004 0.000 0.197 203 K C 0.673 177.265 176.600 -0.012 0.000 1.043 203 K CA 0.018 56.294 56.287 -0.018 0.000 0.997 203 K CB 0.495 32.972 32.500 -0.038 0.000 0.807 203 K HN -0.026 nan 8.250 nan 0.000 0.497 204 A N 2.074 124.892 122.820 -0.003 0.000 2.477 204 A HA 0.077 4.400 4.320 0.004 0.000 0.246 204 A C 0.867 178.483 177.584 0.054 0.000 1.078 204 A CA 0.201 52.247 52.037 0.016 0.000 0.770 204 A CB 0.395 19.406 19.000 0.020 0.000 1.011 204 A HN 0.012 nan 8.150 nan 0.000 0.494 205 K N 0.650 121.103 120.400 0.089 0.000 2.370 205 K HA 0.387 4.710 4.320 0.004 0.000 0.194 205 K C 0.367 177.095 176.600 0.214 0.000 1.070 205 K CA 1.154 57.535 56.287 0.156 0.000 0.998 205 K CB 0.652 33.263 32.500 0.186 0.000 0.911 205 K HN 0.844 nan 8.250 nan 0.000 0.533 206 A N 1.029 123.967 122.820 0.195 0.000 2.606 206 A HA 0.632 4.954 4.320 0.004 0.000 0.293 206 A C -1.951 175.693 177.584 0.101 0.000 1.082 206 A CA -0.717 51.426 52.037 0.178 0.000 0.685 206 A CB 1.413 20.525 19.000 0.186 0.000 1.284 206 A HN 0.073 nan 8.150 nan 0.000 0.408 207 L N 1.394 122.656 121.223 0.065 0.000 2.356 207 L HA 0.751 5.094 4.340 0.004 0.000 0.277 207 L C -1.523 175.240 176.870 -0.178 0.000 0.996 207 L CA -0.325 54.478 54.840 -0.062 0.000 0.822 207 L CB 1.298 43.303 42.059 -0.089 0.000 1.256 207 L HN 0.587 nan 8.230 nan 0.000 0.413 208 L N 5.423 126.534 121.223 -0.186 0.000 2.305 208 L HA 0.544 4.887 4.340 0.004 0.000 0.284 208 L C -0.749 175.966 176.870 -0.259 0.000 1.013 208 L CA -0.508 54.195 54.840 -0.229 0.000 0.819 208 L CB 1.607 43.604 42.059 -0.103 0.000 1.227 208 L HN 0.704 nan 8.230 nan 0.000 0.417 209 C N 2.884 121.935 119.300 -0.415 0.000 2.654 209 C HA 0.426 4.889 4.460 0.004 0.000 0.315 209 C C -0.778 174.033 174.990 -0.299 0.000 1.054 209 C CA -0.596 58.153 59.018 -0.449 0.000 1.419 209 C CB 0.199 27.349 27.740 -0.984 0.000 1.889 209 C HN 0.703 nan 8.230 nan 0.000 0.447 210 D N 3.344 123.675 120.400 -0.115 0.000 2.193 210 D HA 0.324 4.967 4.640 0.004 0.000 0.244 210 D C 0.813 177.125 176.300 0.020 0.000 1.064 210 D CA 0.327 54.300 54.000 -0.044 0.000 0.845 210 D CB 2.008 42.784 40.800 -0.041 0.000 1.148 210 D HN 1.127 nan 8.370 nan 0.000 0.464 211 V N 0.343 120.288 119.914 0.052 0.000 5.562 211 V HA -0.161 3.962 4.120 0.004 0.000 0.232 211 V C -2.378 173.852 176.094 0.226 0.000 0.694 211 V CA -0.642 61.736 62.300 0.130 0.000 0.574 211 V CB -2.019 29.838 31.823 0.057 0.000 0.230 211 V HN 0.470 nan 8.190 nan 0.000 0.568 212 P HA 0.352 nan 4.420 nan 0.000 0.271 212 P C -0.387 177.118 177.300 0.343 0.000 1.216 212 P CA 0.030 63.275 63.100 0.242 0.000 0.776 212 P CB 1.195 33.011 31.700 0.194 0.000 0.881 213 F N 4.031 124.078 119.950 0.161 0.000 2.518 213 F HA 0.411 4.941 4.527 0.004 0.000 0.338 213 F C 0.732 176.600 175.800 0.115 0.000 1.065 213 F CA -0.930 57.145 58.000 0.125 0.000 1.012 213 F CB 0.531 39.555 39.000 0.040 0.000 1.297 213 F HN 0.230 nan 8.300 nan 0.000 0.489 214 L N 1.455 122.219 121.223 -0.766 0.000 3.730 214 L HA -0.274 4.069 4.340 0.004 0.000 0.410 214 L C -1.188 175.365 176.870 -0.528 0.000 1.234 214 L CA -0.209 54.290 54.840 -0.568 0.000 0.911 214 L CB -2.484 39.519 42.059 -0.093 0.000 1.942 214 L HN 0.523 nan 8.230 nan 0.000 0.860 215 C N -0.380 118.651 119.300 -0.447 0.000 2.441 215 C HA 0.581 5.043 4.460 0.004 0.000 0.318 215 C C 1.062 175.930 174.990 -0.203 0.000 1.222 215 C CA -0.480 58.402 59.018 -0.227 0.000 1.474 215 C CB 1.108 28.878 27.740 0.051 0.000 2.125 215 C HN 0.567 nan 8.230 nan 0.000 0.479 216 H N 1.901 120.835 119.070 -0.227 0.000 2.672 216 H HA -0.166 4.392 4.556 0.004 0.000 0.325 216 H C 0.410 175.690 175.328 -0.079 0.000 1.158 216 H CA 0.240 56.239 56.048 -0.081 0.000 1.134 216 H CB -1.347 28.420 29.762 0.010 0.000 1.553 216 H HN 0.740 nan 8.280 nan 0.000 0.419 217 F N 0.584 120.643 119.950 0.182 0.000 2.087 217 F HA -0.278 4.253 4.527 0.006 0.000 0.299 217 F C 2.731 178.584 175.800 0.088 0.000 1.100 217 F CA 2.172 60.242 58.000 0.117 0.000 1.226 217 F CB -0.441 38.737 39.000 0.296 0.000 0.983 217 F HN 0.304 nan 8.300 nan 0.000 0.479 218 R N 0.585 121.242 120.500 0.260 0.000 2.081 218 R HA -0.173 4.170 4.340 0.004 0.000 0.235 218 R C 2.271 178.462 176.300 -0.181 0.000 1.131 218 R CA 1.679 57.728 56.100 -0.085 0.000 0.960 218 R CB -0.372 29.758 30.300 -0.283 0.000 0.856 218 R HN 0.182 nan 8.270 nan 0.000 0.436 219 R N 0.012 120.272 120.500 -0.401 0.000 2.062 219 R HA 0.092 4.435 4.340 0.004 0.000 0.229 219 R C 2.024 178.166 176.300 -0.264 0.000 1.128 219 R CA 1.680 57.530 56.100 -0.417 0.000 0.960 219 R CB -0.792 29.007 30.300 -0.836 0.000 0.855 219 R HN 0.255 nan 8.270 nan 0.000 0.432 220 A N 0.229 122.845 122.820 -0.340 0.000 1.884 220 A HA -0.204 4.119 4.320 0.004 0.000 0.219 220 A C 2.359 179.802 177.584 -0.235 0.000 1.197 220 A CA 2.150 53.915 52.037 -0.454 0.000 0.637 220 A CB -1.159 17.082 19.000 -1.266 0.000 0.827 220 A HN 0.241 nan 8.150 nan 0.000 0.450 221 V N -0.673 119.169 119.914 -0.120 0.000 2.759 221 V HA -0.227 3.896 4.120 0.004 0.000 0.256 221 V C 2.437 178.548 176.094 0.028 0.000 1.080 221 V CA 2.293 64.614 62.300 0.035 0.000 1.101 221 V CB -0.516 31.417 31.823 0.183 0.000 0.698 221 V HN 0.692 nan 8.190 nan 0.000 0.477 222 Q N -1.551 118.241 119.800 -0.013 0.000 2.402 222 Q HA 0.164 4.507 4.340 0.004 0.000 0.206 222 Q C 1.965 177.963 176.000 -0.003 0.000 0.919 222 Q CA 0.469 56.267 55.803 -0.009 0.000 0.923 222 Q CB 0.443 29.160 28.738 -0.035 0.000 1.048 222 Q HN 0.478 nan 8.270 nan 0.000 0.515 223 L N -0.125 121.095 121.223 -0.004 0.000 2.362 223 L HA 0.204 4.547 4.340 0.004 0.000 0.204 223 L C 0.448 177.337 176.870 0.031 0.000 1.060 223 L CA 0.421 55.284 54.840 0.039 0.000 0.827 223 L CB 0.809 42.909 42.059 0.069 0.000 1.027 223 L HN 0.051 nan 8.230 nan 0.000 0.474 224 V N -2.948 116.976 119.914 0.016 0.000 2.864 224 V HA 0.436 4.559 4.120 0.004 0.000 0.314 224 V C -0.331 175.774 176.094 0.018 0.000 1.073 224 V CA -0.605 61.688 62.300 -0.012 0.000 0.956 224 V CB 1.768 33.599 31.823 0.014 0.000 1.023 224 V HN 0.293 nan 8.190 nan 0.000 0.435 225 D N 0.255 120.658 120.400 0.004 0.000 2.462 225 D HA 0.113 4.756 4.640 0.004 0.000 0.221 225 D C 0.691 177.026 176.300 0.059 0.000 1.173 225 D CA 0.490 54.507 54.000 0.028 0.000 0.831 225 D CB -0.076 40.735 40.800 0.019 0.000 1.001 225 D HN 0.853 nan 8.370 nan 0.000 0.499 226 T N -2.250 112.342 114.554 0.064 0.000 2.899 226 T HA 0.163 4.515 4.350 0.004 0.000 0.295 226 T C 0.414 175.183 174.700 0.115 0.000 1.033 226 T CA -0.474 61.685 62.100 0.098 0.000 1.084 226 T CB 1.068 69.962 68.868 0.044 0.000 0.979 226 T HN 0.098 nan 8.240 nan 0.000 0.532 227 H N 2.108 121.185 119.070 0.012 0.000 2.629 227 H HA 0.180 4.739 4.556 0.004 0.000 0.357 227 H C -1.442 173.791 175.328 -0.158 0.000 1.121 227 H CA -1.608 54.430 56.048 -0.018 0.000 1.406 227 H CB 1.382 31.155 29.762 0.019 0.000 1.456 227 H HN 0.547 nan 8.280 nan 0.000 0.579 228 P HA -0.009 nan 4.420 nan 0.000 0.251 228 P C 0.707 177.967 177.300 -0.067 0.000 1.223 228 P CA 0.479 63.420 63.100 -0.266 0.000 0.796 228 P CB 0.130 31.323 31.700 -0.845 0.000 1.068 229 Y N 1.136 121.535 120.300 0.166 0.000 2.315 229 Y HA -0.118 4.434 4.550 0.004 0.000 0.288 229 Y C 2.574 178.471 175.900 -0.005 0.000 1.154 229 Y CA 1.048 59.259 58.100 0.183 0.000 1.229 229 Y CB -1.552 37.040 38.460 0.220 0.000 0.980 229 Y HN -0.031 nan 8.280 nan 0.000 0.540 230 A N -0.008 122.797 122.820 -0.024 0.000 2.070 230 A HA -0.208 4.115 4.320 0.004 0.000 0.220 230 A C 2.085 179.473 177.584 -0.326 0.000 1.159 230 A CA 1.547 53.468 52.037 -0.193 0.000 0.656 230 A CB -0.548 18.271 19.000 -0.301 0.000 0.800 230 A HN 0.542 nan 8.150 nan 0.000 0.453 231 E N -0.295 119.713 120.200 -0.320 0.000 2.085 231 E HA -0.191 4.161 4.350 0.004 0.000 0.194 231 E C 1.768 178.281 176.600 -0.144 0.000 0.994 231 E CA 1.389 57.646 56.400 -0.239 0.000 0.801 231 E CB -0.300 29.441 29.700 0.069 0.000 0.743 231 E HN 0.749 nan 8.360 nan 0.000 0.453 232 I N 0.869 121.426 120.570 -0.022 0.000 2.202 232 I HA -0.238 3.934 4.170 0.004 0.000 0.242 232 I C 2.424 178.551 176.117 0.017 0.000 1.091 232 I CA 1.161 62.456 61.300 -0.007 0.000 1.368 232 I CB -0.365 37.645 38.000 0.017 0.000 1.058 232 I HN 0.076 nan 8.210 nan 0.000 0.410 233 T N 0.812 115.366 114.554 0.000 0.000 2.720 233 T HA -0.145 4.208 4.350 0.004 0.000 0.268 233 T C 1.683 176.357 174.700 -0.043 0.000 1.037 233 T CA 1.561 63.667 62.100 0.010 0.000 1.144 233 T CB -0.355 68.515 68.868 0.002 0.000 0.864 233 T HN 0.291 nan 8.240 nan 0.000 0.444 234 N N 0.731 119.309 118.700 -0.204 0.000 2.188 234 N HA 0.020 4.762 4.740 0.004 0.000 0.184 234 N C 1.477 176.927 175.510 -0.101 0.000 1.018 234 N CA 0.569 53.444 53.050 -0.292 0.000 0.858 234 N CB -0.636 37.357 38.487 -0.824 0.000 0.989 234 N HN 0.361 nan 8.380 nan 0.000 0.426 235 F N 1.718 121.575 119.950 -0.155 0.000 2.095 235 F HA -0.077 4.453 4.527 0.005 0.000 0.298 235 F C 1.967 177.828 175.800 0.100 0.000 1.104 235 F CA 1.155 59.205 58.000 0.083 0.000 1.232 235 F CB -0.246 38.803 39.000 0.082 0.000 0.987 235 F HN -0.066 nan 8.300 nan 0.000 0.475 236 L N -0.004 121.376 121.223 0.262 0.000 2.141 236 L HA -0.218 4.125 4.340 0.004 0.000 0.209 236 L C 2.372 179.277 176.870 0.057 0.000 1.094 236 L CA 1.357 56.299 54.840 0.171 0.000 0.763 236 L CB -0.647 41.508 42.059 0.160 0.000 0.908 236 L HN 0.054 nan 8.230 nan 0.000 0.437 237 K N -0.753 119.657 120.400 0.018 0.000 2.152 237 K HA -0.139 4.184 4.320 0.004 0.000 0.206 237 K C 1.973 178.537 176.600 -0.061 0.000 1.048 237 K CA 1.784 58.062 56.287 -0.014 0.000 0.933 237 K CB -0.113 32.375 32.500 -0.019 0.000 0.721 237 K HN 0.330 nan 8.250 nan 0.000 0.447 238 T N -0.561 113.914 114.554 -0.132 0.000 2.925 238 T HA 0.002 4.355 4.350 0.004 0.000 0.245 238 T C 0.575 175.068 174.700 -0.344 0.000 1.025 238 T CA 0.517 62.459 62.100 -0.263 0.000 1.149 238 T CB -0.021 68.617 68.868 -0.384 0.000 0.866 238 T HN 0.184 nan 8.240 nan 0.000 0.437 239 H N 2.499 121.410 119.070 -0.266 0.000 2.855 239 H HA 0.292 4.850 4.556 0.004 0.000 0.238 239 H C 0.994 176.270 175.328 -0.086 0.000 1.847 239 H CA -0.023 55.881 56.048 -0.241 0.000 1.368 239 H CB 0.063 29.544 29.762 -0.469 0.000 1.758 239 H HN 0.266 nan 8.280 nan 0.000 0.546 240 R N 0.577 121.085 120.500 0.012 0.000 2.235 240 R HA -0.075 4.268 4.340 0.004 0.000 0.213 240 R C 1.009 177.344 176.300 0.058 0.000 1.059 240 R CA 0.982 57.104 56.100 0.036 0.000 0.997 240 R CB 0.226 30.531 30.300 0.009 0.000 0.884 240 R HN 0.498 nan 8.270 nan 0.000 0.462 241 D N 0.015 120.453 120.400 0.063 0.000 2.340 241 D HA -0.056 4.587 4.640 0.004 0.000 0.220 241 D C 0.722 177.072 176.300 0.083 0.000 1.039 241 D CA 0.364 54.402 54.000 0.064 0.000 0.866 241 D CB 0.271 41.103 40.800 0.053 0.000 0.913 241 D HN -0.023 nan 8.370 nan 0.000 0.523 242 K N 0.484 120.952 120.400 0.112 0.000 2.438 242 K HA 0.091 4.413 4.320 0.004 0.000 0.205 242 K C 1.369 178.048 176.600 0.130 0.000 1.033 242 K CA -0.173 56.189 56.287 0.124 0.000 1.089 242 K CB 1.029 33.626 32.500 0.162 0.000 0.857 242 K HN 0.259 nan 8.250 nan 0.000 0.522 243 E N 2.110 122.397 120.200 0.144 0.000 2.049 243 E HA -0.265 4.088 4.350 0.004 0.000 0.198 243 E C 1.710 178.455 176.600 0.242 0.000 1.007 243 E CA 1.678 58.200 56.400 0.204 0.000 0.809 243 E CB 0.190 30.019 29.700 0.214 0.000 0.749 243 E HN 0.377 nan 8.360 nan 0.000 0.450 244 E N 0.175 120.479 120.200 0.174 0.000 2.051 244 E HA -0.209 4.144 4.350 0.004 0.000 0.192 244 E C 2.217 178.909 176.600 0.153 0.000 0.991 244 E CA 1.475 57.971 56.400 0.160 0.000 0.799 244 E CB -0.174 29.580 29.700 0.090 0.000 0.748 244 E HN 0.360 nan 8.360 nan 0.000 0.449 245 I N 0.411 121.040 120.570 0.099 0.000 2.208 245 I HA -0.275 3.898 4.170 0.004 0.000 0.245 245 I C 2.387 178.508 176.117 0.008 0.000 1.097 245 I CA 0.756 62.092 61.300 0.061 0.000 1.363 245 I CB -0.142 37.881 38.000 0.039 0.000 1.051 245 I HN 0.090 nan 8.210 nan 0.000 0.413 246 V N 0.316 120.197 119.914 -0.055 0.000 2.295 246 V HA -0.281 3.841 4.120 0.004 0.000 0.246 246 V C 2.177 178.079 176.094 -0.320 0.000 1.049 246 V CA 1.994 64.130 62.300 -0.273 0.000 1.024 246 V CB -0.629 30.956 31.823 -0.397 0.000 0.648 246 V HN 0.250 nan 8.190 nan 0.000 0.447 247 F N -0.097 119.873 119.950 0.033 0.000 2.325 247 F HA 0.008 4.538 4.527 0.005 0.000 0.299 247 F C 2.478 178.405 175.800 0.212 0.000 1.090 247 F CA 1.239 59.301 58.000 0.104 0.000 1.392 247 F CB -0.498 38.586 39.000 0.139 0.000 1.053 247 F HN -0.036 nan 8.300 nan 0.000 0.521 248 R N 0.047 120.760 120.500 0.354 0.000 2.080 248 R HA -0.157 4.186 4.340 0.004 0.000 0.236 248 R C 2.065 178.476 176.300 0.185 0.000 1.137 248 R CA 2.144 58.428 56.100 0.306 0.000 0.943 248 R CB -0.637 29.813 30.300 0.249 0.000 0.846 248 R HN 0.156 nan 8.270 nan 0.000 0.431 249 T N 1.502 116.107 114.554 0.085 0.000 2.746 249 T HA -0.117 4.236 4.350 0.004 0.000 0.267 249 T C 1.766 176.522 174.700 0.093 0.000 1.039 249 T CA 1.355 63.477 62.100 0.038 0.000 1.142 249 T CB -0.118 68.622 68.868 -0.213 0.000 0.866 249 T HN 0.190 nan 8.240 nan 0.000 0.444 250 L N 1.616 122.782 121.223 -0.095 0.000 2.201 250 L HA -0.077 4.265 4.340 0.004 0.000 0.212 250 L C 2.839 179.848 176.870 0.232 0.000 1.105 250 L CA 1.096 55.853 54.840 -0.138 0.000 0.775 250 L CB -0.682 41.035 42.059 -0.570 0.000 0.913 250 L HN 0.377 nan 8.230 nan 0.000 0.440 251 S N -0.723 115.045 115.700 0.114 0.000 2.400 251 S HA -0.241 4.231 4.470 0.004 0.000 0.232 251 S C 1.804 176.365 174.600 -0.065 0.000 1.025 251 S CA 1.069 59.207 58.200 -0.104 0.000 0.993 251 S CB -0.759 62.025 63.200 -0.693 0.000 0.808 251 S HN 0.456 nan 8.310 nan 0.000 0.478 252 Y N 0.371 120.625 120.300 -0.078 0.000 2.571 252 Y HA 0.248 4.801 4.550 0.005 0.000 0.294 252 Y C 0.933 176.685 175.900 -0.247 0.000 1.141 252 Y CA 0.335 58.233 58.100 -0.336 0.000 1.308 252 Y CB -0.252 37.563 38.460 -1.075 0.000 1.002 252 Y HN 0.331 nan 8.280 nan 0.000 0.551 253 F N -1.554 118.793 119.950 0.662 0.000 2.724 253 F HA 0.180 4.710 4.527 0.004 0.000 0.310 253 F C 0.296 176.680 175.800 0.973 0.000 1.107 253 F CA -0.787 57.819 58.000 1.009 0.000 1.218 253 F CB 0.419 39.912 39.000 0.823 0.000 1.042 253 F HN -0.209 nan 8.300 nan 0.000 0.540 254 D N 0.768 121.598 120.400 0.715 0.000 2.295 254 D HA 0.137 4.780 4.640 0.004 0.000 0.248 254 D C 1.512 178.019 176.300 0.344 0.000 1.154 254 D CA 0.309 54.608 54.000 0.500 0.000 0.857 254 D CB 1.953 42.948 40.800 0.324 0.000 1.117 254 D HN 0.329 nan 8.370 nan 0.000 0.468 255 G N 2.922 111.920 108.800 0.330 0.000 2.507 255 G HA2 -0.240 3.723 3.960 0.004 0.000 0.221 255 G HA3 -0.240 3.723 3.960 0.004 0.000 0.221 255 G C 1.631 176.659 174.900 0.213 0.000 1.119 255 G CA 0.711 46.008 45.100 0.328 0.000 0.751 255 G HN 0.497 nan 8.290 nan 0.000 0.574 256 V N 1.363 121.319 119.914 0.069 0.000 2.343 256 V HA -0.197 3.925 4.120 0.004 0.000 0.247 256 V C 2.609 178.593 176.094 -0.185 0.000 1.051 256 V CA 1.936 64.208 62.300 -0.046 0.000 1.036 256 V CB -0.436 31.278 31.823 -0.181 0.000 0.654 256 V HN 0.331 nan 8.190 nan 0.000 0.451 257 N N -0.234 118.299 118.700 -0.277 0.000 2.244 257 N HA -0.071 4.672 4.740 0.004 0.000 0.183 257 N C 1.599 176.845 175.510 -0.440 0.000 1.016 257 N CA 1.260 53.986 53.050 -0.539 0.000 0.866 257 N CB -0.383 37.620 38.487 -0.806 0.000 0.980 257 N HN 0.453 nan 8.380 nan 0.000 0.430 258 F N 1.305 121.219 119.950 -0.060 0.000 2.163 258 F HA 0.082 4.611 4.527 0.003 0.000 0.297 258 F C 2.367 178.148 175.800 -0.032 0.000 1.094 258 F CA 0.613 58.600 58.000 -0.021 0.000 1.290 258 F CB -0.849 38.136 39.000 -0.025 0.000 1.017 258 F HN -0.022 nan 8.300 nan 0.000 0.483 259 A N 0.275 123.222 122.820 0.212 0.000 1.908 259 A HA -0.148 4.174 4.320 0.004 0.000 0.218 259 A C 2.393 179.967 177.584 -0.017 0.000 1.181 259 A CA 1.886 54.049 52.037 0.209 0.000 0.627 259 A CB -1.347 17.837 19.000 0.306 0.000 0.818 259 A HN 0.299 nan 8.150 nan 0.000 0.445 260 A N -0.829 121.956 122.820 -0.058 0.000 2.125 260 A HA -0.099 4.223 4.320 0.004 0.000 0.219 260 A C 2.117 179.625 177.584 -0.126 0.000 1.156 260 A CA 1.465 53.443 52.037 -0.099 0.000 0.671 260 A CB -0.321 18.562 19.000 -0.195 0.000 0.794 260 A HN 0.588 nan 8.150 nan 0.000 0.459 261 R N -1.147 119.287 120.500 -0.109 0.000 2.335 261 R HA 0.353 4.695 4.340 0.004 0.000 0.210 261 R C 0.618 176.854 176.300 -0.107 0.000 0.892 261 R CA 0.416 56.470 56.100 -0.077 0.000 1.048 261 R CB 0.252 30.555 30.300 0.006 0.000 1.067 261 R HN 0.372 nan 8.270 nan 0.000 0.524 262 A N 1.220 123.915 122.820 -0.208 0.000 2.354 262 A HA 0.260 4.583 4.320 0.004 0.000 0.269 262 A C 0.458 177.810 177.584 -0.388 0.000 1.109 262 A CA -0.189 51.694 52.037 -0.258 0.000 0.800 262 A CB 0.576 19.448 19.000 -0.212 0.000 1.045 262 A HN 0.007 nan 8.150 nan 0.000 0.489 263 K N 1.359 121.659 120.400 -0.168 0.000 2.425 263 K HA 0.168 4.491 4.320 0.004 0.000 0.201 263 K C 0.645 177.260 176.600 0.025 0.000 1.128 263 K CA 0.239 56.470 56.287 -0.094 0.000 1.000 263 K CB -0.014 32.460 32.500 -0.043 0.000 0.961 263 K HN 0.869 nan 8.250 nan 0.000 0.555 264 I N 0.983 121.617 120.570 0.106 0.000 2.823 264 I HA 0.249 4.422 4.170 0.004 0.000 0.290 264 I C -2.384 173.916 176.117 0.305 0.000 1.091 264 I CA -2.231 59.178 61.300 0.182 0.000 1.365 264 I CB 0.055 38.156 38.000 0.168 0.000 1.427 264 I HN -0.245 nan 8.210 nan 0.000 0.583 265 P HA 0.224 nan 4.420 nan 0.000 0.268 265 P C -1.007 176.487 177.300 0.323 0.000 1.205 265 P CA -0.055 63.229 63.100 0.307 0.000 0.771 265 P CB 0.844 32.678 31.700 0.222 0.000 0.858 266 A N 2.945 125.937 122.820 0.286 0.000 2.486 266 A HA 0.645 4.968 4.320 0.004 0.000 0.300 266 A C -1.673 175.817 177.584 -0.156 0.000 1.048 266 A CA -0.631 51.397 52.037 -0.014 0.000 0.696 266 A CB 1.176 19.960 19.000 -0.360 0.000 1.278 266 A HN 0.486 nan 8.150 nan 0.000 0.405 267 L N 2.249 123.156 121.223 -0.526 0.000 2.319 267 L HA 0.809 5.151 4.340 0.004 0.000 0.281 267 L C -1.625 175.025 176.870 -0.366 0.000 1.005 267 L CA -0.323 54.155 54.840 -0.603 0.000 0.828 267 L CB 0.368 41.720 42.059 -1.178 0.000 1.227 267 L HN 0.563 nan 8.230 nan 0.000 0.415 268 F N 2.451 122.218 119.950 -0.305 0.000 2.440 268 F HA 0.773 5.304 4.527 0.007 0.000 0.328 268 F C 0.666 176.316 175.800 -0.251 0.000 1.070 268 F CA -0.022 57.819 58.000 -0.264 0.000 1.011 268 F CB 2.107 40.925 39.000 -0.303 0.000 1.226 268 F HN 0.585 nan 8.300 nan 0.000 0.491 269 S N 0.736 116.435 115.700 -0.001 0.000 2.595 269 S HA 0.860 5.332 4.470 0.004 0.000 0.281 269 S C -1.549 173.057 174.600 0.010 0.000 1.117 269 S CA -0.761 57.450 58.200 0.017 0.000 0.873 269 S CB 1.778 65.064 63.200 0.144 0.000 1.108 269 S HN 0.791 nan 8.310 nan 0.000 0.477 270 V N 0.736 120.669 119.914 0.031 0.000 2.969 270 V HA 0.809 4.932 4.120 0.004 0.000 0.304 270 V C -0.180 175.984 176.094 0.116 0.000 1.192 270 V CA 0.173 62.480 62.300 0.013 0.000 0.962 270 V CB 1.824 33.537 31.823 -0.184 0.000 1.045 270 V HN 1.489 nan 8.190 nan 0.000 0.428 271 G N 4.843 113.714 108.800 0.119 0.000 2.368 271 G HA2 0.525 4.488 3.960 0.004 0.000 0.320 271 G HA3 0.525 4.488 3.960 0.004 0.000 0.320 271 G C 0.328 175.258 174.900 0.049 0.000 1.158 271 G CA -0.564 44.609 45.100 0.121 0.000 0.912 271 G HN 0.873 nan 8.290 nan 0.000 0.456 272 L N 1.863 123.056 121.223 -0.049 0.000 2.465 272 L HA 0.109 4.452 4.340 0.004 0.000 0.224 272 L C 2.013 178.723 176.870 -0.266 0.000 1.145 272 L CA 0.743 55.417 54.840 -0.276 0.000 0.834 272 L CB -0.073 41.619 42.059 -0.611 0.000 0.944 272 L HN 0.538 nan 8.230 nan 0.000 0.451 273 M N -1.262 118.349 119.600 0.019 0.000 2.484 273 M HA 0.123 4.606 4.480 0.004 0.000 0.307 273 M C -0.129 176.379 176.300 0.348 0.000 1.149 273 M CA -0.149 55.282 55.300 0.219 0.000 0.972 273 M CB 0.411 33.184 32.600 0.289 0.000 1.400 273 M HN -0.062 nan 8.290 nan 0.000 0.508 274 D N 2.335 122.904 120.400 0.282 0.000 2.346 274 D HA -0.006 4.637 4.640 0.004 0.000 0.260 274 D C 0.366 176.926 176.300 0.433 0.000 1.252 274 D CA 0.402 54.592 54.000 0.316 0.000 0.895 274 D CB 0.618 41.594 40.800 0.293 0.000 1.097 274 D HN 0.311 nan 8.370 nan 0.000 0.489 275 N N 4.504 123.359 118.700 0.259 0.000 2.230 275 N HA -0.037 4.706 4.740 0.004 0.000 0.202 275 N C 0.916 176.449 175.510 0.039 0.000 1.119 275 N CA -0.102 52.985 53.050 0.061 0.000 0.851 275 N CB 0.215 38.522 38.487 -0.299 0.000 0.990 275 N HN 0.315 nan 8.380 nan 0.000 0.497 276 I N 0.117 120.691 120.570 0.006 0.000 2.556 276 I HA 0.099 4.272 4.170 0.004 0.000 0.251 276 I C 0.122 176.308 176.117 0.115 0.000 1.105 276 I CA 0.235 61.464 61.300 -0.118 0.000 1.436 276 I CB -0.754 36.862 38.000 -0.641 0.000 1.139 276 I HN 0.065 nan 8.210 nan 0.000 0.438 277 C N 3.644 123.043 119.300 0.164 0.000 2.317 277 C HA 0.442 4.905 4.460 0.004 0.000 0.306 277 C C -2.288 172.903 174.990 0.334 0.000 1.087 277 C CA -1.311 57.939 59.018 0.385 0.000 1.529 277 C CB 0.203 28.188 27.740 0.407 0.000 1.880 277 C HN 0.122 nan 8.230 nan 0.000 0.417 278 P HA 0.155 nan 4.420 nan 0.000 0.269 278 P C -1.909 175.496 177.300 0.176 0.000 1.209 278 P CA -0.714 62.558 63.100 0.288 0.000 0.776 278 P CB 0.422 32.298 31.700 0.293 0.000 0.876 279 P HA -0.227 nan 4.420 nan 0.000 0.216 279 P C 1.432 178.869 177.300 0.228 0.000 1.153 279 P CA 1.898 65.073 63.100 0.124 0.000 0.858 279 P CB -0.418 31.259 31.700 -0.040 0.000 0.789 280 S N -0.880 114.864 115.700 0.074 0.000 2.383 280 S HA -0.203 4.270 4.470 0.004 0.000 0.229 280 S C 1.996 176.826 174.600 0.383 0.000 1.030 280 S CA 2.114 60.381 58.200 0.112 0.000 1.002 280 S CB -2.204 60.907 63.200 -0.150 0.000 0.829 280 S HN 0.348 nan 8.310 nan 0.000 0.467 281 T N 0.379 115.104 114.554 0.285 0.000 2.812 281 T HA 0.036 4.388 4.350 0.004 0.000 0.264 281 T C 1.811 176.681 174.700 0.283 0.000 1.042 281 T CA 1.064 63.347 62.100 0.305 0.000 1.140 281 T CB -0.974 67.995 68.868 0.168 0.000 0.870 281 T HN 0.239 nan 8.240 nan 0.000 0.445 282 V N 0.462 120.525 119.914 0.248 0.000 2.307 282 V HA -0.018 4.104 4.120 0.004 0.000 0.245 282 V C 2.409 178.579 176.094 0.125 0.000 1.045 282 V CA 1.580 63.986 62.300 0.177 0.000 1.024 282 V CB -0.963 30.917 31.823 0.094 0.000 0.651 282 V HN 0.362 nan 8.190 nan 0.000 0.449 283 F N 0.715 120.754 119.950 0.149 0.000 2.186 283 F HA -0.079 4.448 4.527 0.000 0.000 0.299 283 F C 2.414 178.319 175.800 0.175 0.000 1.090 283 F CA 1.229 59.321 58.000 0.152 0.000 1.307 283 F CB -0.802 38.275 39.000 0.129 0.000 1.019 283 F HN 0.071 nan 8.300 nan 0.000 0.489 284 A N 0.108 123.174 122.820 0.409 0.000 1.892 284 A HA -0.204 4.119 4.320 0.004 0.000 0.218 284 A C 2.438 180.134 177.584 0.187 0.000 1.188 284 A CA 2.166 54.321 52.037 0.197 0.000 0.631 284 A CB -1.399 17.670 19.000 0.115 0.000 0.822 284 A HN 0.329 nan 8.150 nan 0.000 0.447 285 A N -1.709 121.221 122.820 0.183 0.000 1.877 285 A HA -0.100 4.223 4.320 0.004 0.000 0.216 285 A C 2.186 179.820 177.584 0.084 0.000 1.186 285 A CA 1.747 53.894 52.037 0.184 0.000 0.620 285 A CB -0.892 18.259 19.000 0.251 0.000 0.822 285 A HN 0.752 nan 8.150 nan 0.000 0.443 286 Y N 1.649 121.793 120.300 -0.259 0.000 2.145 286 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 286 Y C 2.165 177.895 175.900 -0.283 0.000 1.145 286 Y CA 2.136 59.830 58.100 -0.677 0.000 1.148 286 Y CB -0.303 37.669 38.460 -0.814 0.000 0.981 286 Y HN 0.338 nan 8.280 nan 0.000 0.507 287 N N -0.839 117.755 118.700 -0.177 0.000 2.166 287 N HA -0.201 4.541 4.740 0.004 0.000 0.186 287 N C 1.495 176.802 175.510 -0.339 0.000 1.019 287 N CA 1.580 54.468 53.050 -0.271 0.000 0.856 287 N CB -0.759 37.635 38.487 -0.156 0.000 0.993 287 N HN 0.454 nan 8.380 nan 0.000 0.426 288 Y N -0.301 119.909 120.300 -0.150 0.000 2.544 288 Y HA 0.026 4.582 4.550 0.009 0.000 0.286 288 Y C 0.355 176.188 175.900 -0.111 0.000 1.141 288 Y CA -0.316 57.703 58.100 -0.134 0.000 1.299 288 Y CB -0.494 37.887 38.460 -0.132 0.000 1.030 288 Y HN 0.022 nan 8.280 nan 0.000 0.543 289 Y N 0.715 120.942 120.300 -0.122 0.000 2.721 289 Y HA 0.158 4.710 4.550 0.003 0.000 0.329 289 Y C 1.173 177.017 175.900 -0.093 0.000 1.211 289 Y CA -0.317 57.732 58.100 -0.084 0.000 1.512 289 Y CB 0.826 39.207 38.460 -0.132 0.000 1.249 289 Y HN 0.076 nan 8.280 nan 0.000 0.549 290 A N 4.622 127.137 122.820 -0.508 0.000 2.267 290 A HA 0.317 4.639 4.320 0.004 0.000 0.213 290 A C 1.152 178.585 177.584 -0.251 0.000 1.192 290 A CA 0.524 52.385 52.037 -0.294 0.000 0.851 290 A CB -0.594 18.268 19.000 -0.231 0.000 0.881 290 A HN 0.856 nan 8.150 nan 0.000 0.494 291 G N -0.041 108.538 108.800 -0.368 0.000 2.522 291 G HA2 0.507 4.470 3.960 0.004 0.000 0.304 291 G HA3 0.507 4.470 3.960 0.004 0.000 0.304 291 G C -2.980 172.046 174.900 0.210 0.000 1.210 291 G CA -1.652 43.448 45.100 0.001 0.000 0.960 291 G HN 0.055 nan 8.290 nan 0.000 0.497 292 P HA 0.200 nan 4.420 nan 0.000 0.265 292 P C -0.574 176.898 177.300 0.287 0.000 1.193 292 P CA 0.250 63.467 63.100 0.195 0.000 0.765 292 P CB 0.578 32.373 31.700 0.158 0.000 0.823 293 K N 0.925 121.468 120.400 0.240 0.000 2.551 293 K HA 0.638 4.960 4.320 0.004 0.000 0.269 293 K C -1.260 175.509 176.600 0.281 0.000 0.949 293 K CA -0.940 55.507 56.287 0.267 0.000 0.849 293 K CB 2.277 34.883 32.500 0.176 0.000 1.411 293 K HN 0.297 nan 8.250 nan 0.000 0.432 294 E N 1.591 121.966 120.200 0.290 0.000 2.367 294 E HA 0.505 4.858 4.350 0.004 0.000 0.273 294 E C -1.486 175.142 176.600 0.047 0.000 0.903 294 E CA -0.992 55.526 56.400 0.197 0.000 0.764 294 E CB 3.008 32.787 29.700 0.131 0.000 1.252 294 E HN 0.531 nan 8.360 nan 0.000 0.446 295 I N 1.295 121.745 120.570 -0.201 0.000 2.498 295 I HA 0.376 4.549 4.170 0.004 0.000 0.290 295 I C -1.120 174.821 176.117 -0.293 0.000 1.032 295 I CA -0.860 60.169 61.300 -0.452 0.000 1.073 295 I CB 0.921 38.218 38.000 -1.172 0.000 1.251 295 I HN 0.315 nan 8.210 nan 0.000 0.426 296 R N 8.011 128.362 120.500 -0.249 0.000 2.221 296 R HA 0.523 4.865 4.340 0.004 0.000 0.327 296 R C -0.996 175.027 176.300 -0.462 0.000 1.033 296 R CA -0.485 55.423 56.100 -0.320 0.000 0.887 296 R CB 0.963 31.134 30.300 -0.215 0.000 1.057 296 R HN 0.570 nan 8.270 nan 0.000 0.455 297 I N 3.870 124.124 120.570 -0.527 0.000 2.354 297 I HA 0.247 4.420 4.170 0.004 0.000 0.292 297 I C -0.596 175.187 176.117 -0.557 0.000 0.989 297 I CA -0.791 60.281 61.300 -0.380 0.000 1.188 297 I CB 0.936 38.834 38.000 -0.170 0.000 1.342 297 I HN 0.379 nan 8.210 nan 0.000 0.457 298 Y N 7.251 127.514 120.300 -0.061 0.000 2.712 298 Y HA 0.318 4.875 4.550 0.012 0.000 0.328 298 Y C -1.877 173.973 175.900 -0.083 0.000 0.995 298 Y CA -2.177 55.889 58.100 -0.056 0.000 1.283 298 Y CB 0.672 39.108 38.460 -0.039 0.000 1.092 298 Y HN 0.453 nan 8.280 nan 0.000 0.519 299 P HA -0.123 nan 4.420 nan 0.000 0.221 299 P C 0.364 177.491 177.300 -0.290 0.000 1.150 299 P CA 1.539 64.481 63.100 -0.264 0.000 0.800 299 P CB 0.164 31.581 31.700 -0.471 0.000 0.787 300 Y N -1.684 118.745 120.300 0.215 0.000 2.458 300 Y HA 0.228 4.781 4.550 0.005 0.000 0.256 300 Y C 0.472 176.459 175.900 0.145 0.000 1.159 300 Y CA -0.622 57.591 58.100 0.188 0.000 1.261 300 Y CB -0.930 37.592 38.460 0.104 0.000 1.119 300 Y HN -0.104 nan 8.280 nan 0.000 0.524 301 N N 0.443 119.268 118.700 0.210 0.000 2.498 301 N HA 0.125 4.868 4.740 0.004 0.000 0.287 301 N C -0.011 175.587 175.510 0.146 0.000 1.097 301 N CA -0.372 52.765 53.050 0.145 0.000 0.973 301 N CB 0.578 39.107 38.487 0.069 0.000 1.153 301 N HN 0.040 nan 8.380 nan 0.000 0.472 302 N N 0.250 119.032 118.700 0.137 0.000 2.307 302 N HA -0.015 4.728 4.740 0.004 0.000 0.278 302 N C 1.001 176.612 175.510 0.168 0.000 1.313 302 N CA 0.026 53.175 53.050 0.165 0.000 0.938 302 N CB -0.309 38.264 38.487 0.143 0.000 1.057 302 N HN 0.562 nan 8.380 nan 0.000 0.479 303 H N 0.836 119.938 119.070 0.054 0.000 2.521 303 H HA -0.031 4.527 4.556 0.004 0.000 0.286 303 H C 1.331 176.652 175.328 -0.011 0.000 1.034 303 H CA 1.131 57.198 56.048 0.032 0.000 1.278 303 H CB 0.065 29.837 29.762 0.017 0.000 1.386 303 H HN 0.490 nan 8.280 nan 0.000 0.567 304 E N 0.409 120.564 120.200 -0.076 0.000 2.333 304 E HA -0.043 4.310 4.350 0.004 0.000 0.198 304 E C 1.432 177.914 176.600 -0.197 0.000 1.007 304 E CA 0.804 57.107 56.400 -0.162 0.000 0.845 304 E CB -0.779 28.864 29.700 -0.095 0.000 0.766 304 E HN 0.516 nan 8.360 nan 0.000 0.507 305 G N 0.635 109.346 108.800 -0.149 0.000 2.582 305 G HA2 -0.374 3.588 3.960 0.004 0.000 0.288 305 G HA3 -0.374 3.588 3.960 0.004 0.000 0.288 305 G C 0.983 175.603 174.900 -0.467 0.000 1.247 305 G CA 0.892 45.877 45.100 -0.192 0.000 0.972 305 G HN 0.614 nan 8.290 nan 0.000 0.557 306 G N 0.530 108.828 108.800 -0.836 0.000 2.744 306 G HA2 0.470 4.433 3.960 0.004 0.000 0.211 306 G HA3 0.470 4.433 3.960 0.004 0.000 0.211 306 G C 1.905 176.544 174.900 -0.435 0.000 1.143 306 G CA 1.542 45.859 45.100 -1.304 0.000 0.788 306 G HN 2.518 nan 8.290 nan 0.000 0.534 307 G N 0.578 109.210 108.800 -0.280 0.000 2.652 307 G HA2 -0.375 3.587 3.960 0.004 0.000 0.318 307 G HA3 -0.375 3.587 3.960 0.004 0.000 0.318 307 G C 1.523 176.344 174.900 -0.131 0.000 1.295 307 G CA 0.933 45.940 45.100 -0.156 0.000 0.999 307 G HN 0.646 nan 8.290 nan 0.000 0.548 308 S N 0.157 115.801 115.700 -0.094 0.000 2.423 308 S HA 0.023 4.496 4.470 0.004 0.000 0.231 308 S C 2.030 176.536 174.600 -0.155 0.000 1.014 308 S CA 2.018 60.121 58.200 -0.161 0.000 0.965 308 S CB -0.286 62.803 63.200 -0.186 0.000 0.785 308 S HN 0.442 nan 8.310 nan 0.000 0.495 309 F N 1.948 121.841 119.950 -0.096 0.000 2.095 309 F HA -0.163 4.367 4.527 0.005 0.000 0.298 309 F C 2.774 178.581 175.800 0.011 0.000 1.104 309 F CA 1.424 59.413 58.000 -0.019 0.000 1.232 309 F CB -0.630 38.381 39.000 0.018 0.000 0.987 309 F HN 0.165 nan 8.300 nan 0.000 0.475 310 Q N 0.621 120.495 119.800 0.123 0.000 2.167 310 Q HA -0.076 4.267 4.340 0.004 0.000 0.202 310 Q C 2.103 178.118 176.000 0.025 0.000 0.970 310 Q CA 1.607 57.474 55.803 0.107 0.000 0.855 310 Q CB -0.528 28.213 28.738 0.005 0.000 0.911 310 Q HN 0.315 nan 8.270 nan 0.000 0.438 311 A N -0.500 122.261 122.820 -0.099 0.000 1.908 311 A HA -0.146 4.177 4.320 0.004 0.000 0.218 311 A C 2.256 179.851 177.584 0.019 0.000 1.181 311 A CA 1.712 53.625 52.037 -0.207 0.000 0.627 311 A CB -0.926 17.741 19.000 -0.554 0.000 0.818 311 A HN 0.266 nan 8.150 nan 0.000 0.445 312 V N 0.449 120.382 119.914 0.031 0.000 2.287 312 V HA -0.251 3.871 4.120 0.004 0.000 0.248 312 V C 2.545 178.719 176.094 0.132 0.000 1.053 312 V CA 2.191 64.538 62.300 0.079 0.000 1.027 312 V CB -0.798 31.036 31.823 0.017 0.000 0.646 312 V HN 0.531 nan 8.190 nan 0.000 0.447 313 E N -0.039 120.248 120.200 0.145 0.000 2.118 313 E HA -0.254 4.099 4.350 0.004 0.000 0.195 313 E C 2.255 178.980 176.600 0.207 0.000 0.992 313 E CA 1.363 57.865 56.400 0.171 0.000 0.804 313 E CB -0.266 29.532 29.700 0.163 0.000 0.741 313 E HN 0.712 nan 8.360 nan 0.000 0.458 314 Q N 0.135 120.058 119.800 0.206 0.000 2.046 314 Q HA -0.075 4.268 4.340 0.004 0.000 0.200 314 Q C 2.426 178.686 176.000 0.433 0.000 0.975 314 Q CA 1.146 57.132 55.803 0.304 0.000 0.836 314 Q CB -0.010 28.936 28.738 0.346 0.000 0.896 314 Q HN 0.086 nan 8.270 nan 0.000 0.428 315 V N 1.558 121.701 119.914 0.382 0.000 2.287 315 V HA -0.299 3.823 4.120 0.004 0.000 0.248 315 V C 2.102 178.369 176.094 0.289 0.000 1.053 315 V CA 1.851 64.367 62.300 0.360 0.000 1.027 315 V CB -0.482 31.476 31.823 0.225 0.000 0.646 315 V HN 0.313 nan 8.190 nan 0.000 0.447 316 K N -0.796 119.743 120.400 0.233 0.000 2.063 316 K HA -0.211 4.112 4.320 0.004 0.000 0.208 316 K C 2.126 178.835 176.600 0.183 0.000 1.048 316 K CA 1.980 58.377 56.287 0.183 0.000 0.928 316 K CB -0.410 32.185 32.500 0.159 0.000 0.713 316 K HN 0.482 nan 8.250 nan 0.000 0.442 317 F N 1.934 121.932 119.950 0.079 0.000 2.102 317 F HA -0.176 4.352 4.527 0.001 0.000 0.298 317 F C 1.833 177.610 175.800 -0.039 0.000 1.105 317 F CA 1.323 59.339 58.000 0.028 0.000 1.239 317 F CB -0.134 38.885 39.000 0.032 0.000 0.991 317 F HN -0.111 nan 8.300 nan 0.000 0.474 318 L N 0.233 121.494 121.223 0.062 0.000 2.072 318 L HA -0.187 4.156 4.340 0.004 0.000 0.205 318 L C 2.579 179.362 176.870 -0.144 0.000 1.079 318 L CA 1.580 56.308 54.840 -0.187 0.000 0.752 318 L CB -0.823 41.312 42.059 0.126 0.000 0.906 318 L HN 0.128 nan 8.230 nan 0.000 0.436 319 K N 0.967 121.426 120.400 0.097 0.000 2.020 319 K HA -0.281 4.042 4.320 0.004 0.000 0.212 319 K C 2.262 178.866 176.600 0.006 0.000 1.050 319 K CA 1.861 58.219 56.287 0.120 0.000 0.929 319 K CB -0.054 32.531 32.500 0.141 0.000 0.714 319 K HN 0.090 nan 8.250 nan 0.000 0.443 320 K N 0.454 120.809 120.400 -0.074 0.000 2.097 320 K HA -0.156 4.167 4.320 0.004 0.000 0.205 320 K C 2.243 178.720 176.600 -0.204 0.000 1.050 320 K CA 1.111 57.331 56.287 -0.111 0.000 0.938 320 K CB -0.134 32.300 32.500 -0.110 0.000 0.718 320 K HN 0.144 nan 8.250 nan 0.000 0.442 321 L N 0.500 121.465 121.223 -0.430 0.000 2.046 321 L HA -0.117 4.226 4.340 0.004 0.000 0.208 321 L C 1.472 178.191 176.870 -0.252 0.000 1.077 321 L CA 1.755 56.286 54.840 -0.516 0.000 0.747 321 L CB -0.370 41.115 42.059 -0.957 0.000 0.896 321 L HN 0.101 nan 8.230 nan 0.000 0.432 322 F N -0.351 119.564 119.950 -0.059 0.000 2.732 322 F HA 0.161 4.693 4.527 0.007 0.000 0.303 322 F C 2.050 177.838 175.800 -0.019 0.000 1.110 322 F CA 0.008 57.994 58.000 -0.023 0.000 1.355 322 F CB -0.664 38.339 39.000 0.005 0.000 1.081 322 F HN 0.239 nan 8.300 nan 0.000 0.565 323 E N 0.345 120.620 120.200 0.124 0.000 2.318 323 E HA 0.050 4.403 4.350 0.004 0.000 0.193 323 E C 1.600 178.229 176.600 0.048 0.000 0.998 323 E CA 0.447 56.889 56.400 0.070 0.000 0.859 323 E CB 0.146 29.869 29.700 0.039 0.000 0.812 323 E HN 0.344 nan 8.360 nan 0.000 0.492 324 K N 0.000 120.422 120.400 0.036 0.000 2.780 324 K HA 0.000 4.323 4.320 0.004 0.000 0.191 324 K CA 0.000 56.301 56.287 0.023 0.000 0.838 324 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543