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 1mrp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGLK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 I N -2.884 117.666 120.570 -0.033 0.000 2.934 2 I HA 0.786 4.971 4.170 0.025 0.000 0.306 2 I C -0.847 175.217 176.117 -0.088 0.000 1.110 2 I CA -0.598 60.658 61.300 -0.074 0.000 1.019 2 I CB 2.666 40.583 38.000 -0.137 0.000 1.227 2 I HN 0.091 nan 8.210 nan 0.000 0.434 3 T N 3.283 117.797 114.554 -0.067 0.000 2.770 3 T HA 0.528 4.893 4.350 0.025 0.000 0.283 3 T C -0.498 174.199 174.700 -0.004 0.000 0.988 3 T CA -0.391 61.701 62.100 -0.013 0.000 0.957 3 T CB 1.593 70.488 68.868 0.046 0.000 0.930 3 T HN 0.401 nan 8.240 nan 0.000 0.443 4 V N 4.734 124.667 119.914 0.031 0.000 2.347 4 V HA 0.308 4.442 4.120 0.025 0.000 0.280 4 V C -0.784 175.519 176.094 0.349 0.000 1.021 4 V CA -0.965 61.403 62.300 0.114 0.000 0.847 4 V CB 0.622 32.443 31.823 -0.004 0.000 0.990 4 V HN 0.726 nan 8.190 nan 0.000 0.444 5 Y N 3.764 124.171 120.300 0.178 0.000 2.480 5 Y HA 0.243 4.812 4.550 0.032 0.000 0.341 5 Y C 0.684 176.808 175.900 0.374 0.000 1.031 5 Y CA -0.757 57.470 58.100 0.211 0.000 1.295 5 Y CB 0.404 38.938 38.460 0.124 0.000 1.162 5 Y HN 0.703 nan 8.280 nan 0.000 0.523 6 N N 1.829 120.749 118.700 0.366 0.000 2.501 6 N HA 0.305 5.059 4.740 0.025 0.000 0.245 6 N C 0.681 176.303 175.510 0.186 0.000 0.974 6 N CA -0.113 53.121 53.050 0.306 0.000 0.941 6 N CB 0.911 39.539 38.487 0.235 0.000 1.122 6 N HN 0.735 nan 8.380 nan 0.000 0.507 7 G N 1.841 110.721 108.800 0.133 0.000 3.088 7 G HA2 -0.034 3.940 3.960 0.025 0.000 0.217 7 G HA3 -0.034 3.940 3.960 0.025 0.000 0.217 7 G C 0.424 175.209 174.900 -0.192 0.000 1.159 7 G CA -0.045 45.058 45.100 0.006 0.000 0.760 7 G HN 0.462 nan 8.290 nan 0.000 0.550 8 Q N 0.481 120.123 119.800 -0.262 0.000 2.382 8 Q HA 0.113 4.467 4.340 0.025 0.000 0.229 8 Q C -0.167 175.698 176.000 -0.225 0.000 1.006 8 Q CA -0.336 55.246 55.803 -0.367 0.000 0.916 8 Q CB 0.464 28.856 28.738 -0.576 0.000 1.235 8 Q HN 0.375 nan 8.270 nan 0.000 0.512 9 H N 2.134 121.133 119.070 -0.118 0.000 3.001 9 H HA -0.042 4.529 4.556 0.025 0.000 0.334 9 H C 1.057 176.384 175.328 -0.001 0.000 1.034 9 H CA 0.615 56.637 56.048 -0.043 0.000 1.420 9 H CB 0.773 30.486 29.762 -0.082 0.000 1.405 9 H HN 0.503 nan 8.280 nan 0.000 0.593 10 K N 2.176 122.661 120.400 0.142 0.000 2.089 10 K HA -0.234 4.101 4.320 0.025 0.000 0.210 10 K C 1.872 178.546 176.600 0.123 0.000 1.048 10 K CA 1.665 58.023 56.287 0.119 0.000 0.926 10 K CB 0.042 32.602 32.500 0.099 0.000 0.714 10 K HN 0.636 nan 8.250 nan 0.000 0.448 11 E N 0.018 120.286 120.200 0.113 0.000 2.204 11 E HA -0.197 4.167 4.350 0.025 0.000 0.195 11 E C 1.776 178.437 176.600 0.101 0.000 0.990 11 E CA 0.885 57.340 56.400 0.092 0.000 0.821 11 E CB 0.033 29.770 29.700 0.063 0.000 0.750 11 E HN 0.358 nan 8.360 nan 0.000 0.477 12 A N 1.226 124.110 122.820 0.107 0.000 1.855 12 A HA -0.056 4.279 4.320 0.025 0.000 0.215 12 A C 2.410 180.141 177.584 0.246 0.000 1.191 12 A CA 1.642 53.759 52.037 0.133 0.000 0.613 12 A CB -0.814 18.237 19.000 0.086 0.000 0.829 12 A HN 0.379 nan 8.150 nan 0.000 0.442 13 A N -0.902 122.098 122.820 0.301 0.000 1.883 13 A HA -0.131 4.204 4.320 0.025 0.000 0.217 13 A C 2.321 180.039 177.584 0.224 0.000 1.186 13 A CA 2.487 54.735 52.037 0.351 0.000 0.624 13 A CB -1.443 17.757 19.000 0.334 0.000 0.822 13 A HN 0.437 nan 8.150 nan 0.000 0.444 14 T N 0.281 114.939 114.554 0.172 0.000 2.720 14 T HA -0.051 4.314 4.350 0.025 0.000 0.268 14 T C 2.221 177.008 174.700 0.144 0.000 1.037 14 T CA 1.719 63.902 62.100 0.139 0.000 1.144 14 T CB -0.512 68.421 68.868 0.109 0.000 0.864 14 T HN 0.626 nan 8.240 nan 0.000 0.444 15 A N 1.482 124.386 122.820 0.141 0.000 1.883 15 A HA -0.091 4.244 4.320 0.025 0.000 0.217 15 A C 2.670 180.355 177.584 0.169 0.000 1.186 15 A CA 2.055 54.173 52.037 0.135 0.000 0.624 15 A CB -1.048 18.020 19.000 0.115 0.000 0.822 15 A HN 0.511 nan 8.150 nan 0.000 0.444 16 V N -2.748 117.275 119.914 0.182 0.000 2.548 16 V HA 0.095 4.230 4.120 0.025 0.000 0.249 16 V C 2.487 178.789 176.094 0.347 0.000 1.055 16 V CA 1.536 63.972 62.300 0.227 0.000 1.065 16 V CB -1.325 30.534 31.823 0.061 0.000 0.681 16 V HN 0.504 nan 8.190 nan 0.000 0.462 17 A N 0.952 123.950 122.820 0.296 0.000 1.873 17 A HA -0.192 4.142 4.320 0.025 0.000 0.215 17 A C 2.322 180.061 177.584 0.258 0.000 1.186 17 A CA 2.265 54.486 52.037 0.307 0.000 0.616 17 A CB -0.662 18.447 19.000 0.182 0.000 0.823 17 A HN 0.575 nan 8.150 nan 0.000 0.442 18 K N -0.118 120.394 120.400 0.187 0.000 2.103 18 K HA -0.050 4.284 4.320 0.025 0.000 0.207 18 K C 1.990 178.672 176.600 0.137 0.000 1.048 18 K CA 1.469 57.836 56.287 0.134 0.000 0.930 18 K CB -0.373 32.189 32.500 0.103 0.000 0.716 18 K HN 0.364 nan 8.250 nan 0.000 0.444 19 A N -0.068 122.876 122.820 0.206 0.000 1.930 19 A HA -0.109 4.226 4.320 0.025 0.000 0.217 19 A C 2.055 179.696 177.584 0.094 0.000 1.175 19 A CA 1.289 53.461 52.037 0.224 0.000 0.627 19 A CB -0.772 18.451 19.000 0.371 0.000 0.815 19 A HN 0.495 nan 8.150 nan 0.000 0.443 20 F N 0.887 120.755 119.950 -0.136 0.000 2.146 20 F HA -0.096 4.438 4.527 0.011 0.000 0.298 20 F C 2.110 177.724 175.800 -0.309 0.000 1.096 20 F CA 2.000 59.626 58.000 -0.623 0.000 1.275 20 F CB -0.317 38.509 39.000 -0.290 0.000 1.008 20 F HN 0.349 nan 8.300 nan 0.000 0.480 21 E N -0.211 119.920 120.200 -0.114 0.000 2.058 21 E HA -0.271 4.093 4.350 0.025 0.000 0.194 21 E C 2.284 178.761 176.600 -0.206 0.000 0.997 21 E CA 1.515 57.811 56.400 -0.174 0.000 0.801 21 E CB -0.259 29.430 29.700 -0.019 0.000 0.746 21 E HN 0.560 nan 8.360 nan 0.000 0.450 22 Q N 0.157 119.883 119.800 -0.124 0.000 2.096 22 Q HA -0.232 4.123 4.340 0.025 0.000 0.204 22 Q C 2.086 178.000 176.000 -0.143 0.000 0.982 22 Q CA 1.399 57.146 55.803 -0.094 0.000 0.850 22 Q CB -0.058 28.666 28.738 -0.023 0.000 0.901 22 Q HN 0.176 nan 8.270 nan 0.000 0.422 23 E N -0.424 119.648 120.200 -0.213 0.000 2.208 23 E HA -0.107 4.258 4.350 0.025 0.000 0.193 23 E C 1.528 177.949 176.600 -0.298 0.000 0.988 23 E CA 1.617 57.889 56.400 -0.214 0.000 0.828 23 E CB 0.257 29.839 29.700 -0.197 0.000 0.763 23 E HN 0.405 nan 8.360 nan 0.000 0.478 24 T N -5.497 108.775 114.554 -0.469 0.000 2.958 24 T HA 0.313 4.678 4.350 0.025 0.000 0.256 24 T C 1.480 175.981 174.700 -0.330 0.000 0.983 24 T CA 0.365 62.194 62.100 -0.451 0.000 0.924 24 T CB 0.675 69.064 68.868 -0.797 0.000 1.136 24 T HN 0.237 nan 8.240 nan 0.000 0.506 25 G N 1.865 110.485 108.800 -0.300 0.000 2.162 25 G HA2 -0.210 3.765 3.960 0.025 0.000 0.260 25 G HA3 -0.210 3.765 3.960 0.025 0.000 0.260 25 G C -0.001 174.798 174.900 -0.169 0.000 0.976 25 G CA 0.251 45.239 45.100 -0.186 0.000 0.655 25 G HN 0.692 nan 8.290 nan 0.000 0.533 26 I N 0.911 121.329 120.570 -0.253 0.000 2.342 26 I HA 0.299 4.484 4.170 0.025 0.000 0.291 26 I C 0.714 176.812 176.117 -0.033 0.000 1.010 26 I CA -0.608 60.619 61.300 -0.121 0.000 1.308 26 I CB 1.353 39.307 38.000 -0.078 0.000 1.400 26 I HN 0.145 nan 8.210 nan 0.000 0.488 27 K N 5.997 126.397 120.400 -0.001 0.000 2.218 27 K HA 0.470 4.805 4.320 0.025 0.000 0.276 27 K C -1.181 175.434 176.600 0.025 0.000 1.022 27 K CA -0.410 55.886 56.287 0.014 0.000 0.946 27 K CB 1.155 33.655 32.500 -0.000 0.000 1.000 27 K HN 0.412 nan 8.250 nan 0.000 0.468 28 V N 3.629 123.556 119.914 0.021 0.000 2.417 28 V HA 0.246 4.381 4.120 0.025 0.000 0.291 28 V C -0.460 175.616 176.094 -0.029 0.000 1.024 28 V CA -0.762 61.508 62.300 -0.051 0.000 0.861 28 V CB 1.738 33.503 31.823 -0.097 0.000 0.985 28 V HN 0.885 nan 8.190 nan 0.000 0.436 29 T N 6.724 121.257 114.554 -0.034 0.000 2.749 29 T HA 0.596 4.961 4.350 0.025 0.000 0.287 29 T C -0.293 174.419 174.700 0.019 0.000 0.970 29 T CA -0.210 61.892 62.100 0.003 0.000 0.980 29 T CB 0.596 69.472 68.868 0.014 0.000 0.924 29 T HN 0.343 nan 8.240 nan 0.000 0.456 30 L N 4.218 125.465 121.223 0.039 0.000 2.295 30 L HA 0.494 4.848 4.340 0.025 0.000 0.285 30 L C 0.674 177.580 176.870 0.060 0.000 1.035 30 L CA -0.631 54.251 54.840 0.070 0.000 0.806 30 L CB 1.079 43.187 42.059 0.082 0.000 1.214 30 L HN 0.609 nan 8.230 nan 0.000 0.426 31 N N 1.874 120.614 118.700 0.067 0.000 2.564 31 N HA 0.246 5.001 4.740 0.025 0.000 0.248 31 N C -1.054 174.430 175.510 -0.044 0.000 0.986 31 N CA -0.318 52.713 53.050 -0.032 0.000 0.921 31 N CB 1.011 39.413 38.487 -0.143 0.000 1.136 31 N HN 0.536 nan 8.380 nan 0.000 0.509 32 S N 1.332 117.022 115.700 -0.017 0.000 2.562 32 S HA 0.767 5.252 4.470 0.025 0.000 0.275 32 S C 0.331 174.913 174.600 -0.030 0.000 1.281 32 S CA -0.428 57.775 58.200 0.006 0.000 1.045 32 S CB 1.629 64.848 63.200 0.032 0.000 0.962 32 S HN 0.774 nan 8.310 nan 0.000 0.503 33 G N 1.470 110.263 108.800 -0.012 0.000 2.430 33 G HA2 0.418 4.392 3.960 0.025 0.000 0.300 33 G HA3 0.418 4.392 3.960 0.025 0.000 0.300 33 G C -1.840 173.058 174.900 -0.003 0.000 1.330 33 G CA -0.967 44.119 45.100 -0.022 0.000 0.813 33 G HN 0.513 nan 8.290 nan 0.000 0.487 34 K N 0.616 121.012 120.400 -0.006 0.000 2.368 34 K HA 0.388 4.722 4.320 0.025 0.000 0.282 34 K C 1.512 178.134 176.600 0.036 0.000 1.035 34 K CA 0.194 56.480 56.287 -0.003 0.000 0.973 34 K CB 1.060 33.558 32.500 -0.004 0.000 0.957 34 K HN 0.351 nan 8.250 nan 0.000 0.474 35 S N 2.472 118.190 115.700 0.030 0.000 2.399 35 S HA -0.226 4.259 4.470 0.025 0.000 0.235 35 S C 1.373 176.064 174.600 0.151 0.000 1.063 35 S CA 1.589 59.850 58.200 0.101 0.000 1.070 35 S CB -0.183 62.993 63.200 -0.040 0.000 0.904 35 S HN 0.572 nan 8.310 nan 0.000 0.456 36 E N 1.139 121.380 120.200 0.069 0.000 2.072 36 E HA -0.047 4.317 4.350 0.025 0.000 0.190 36 E C 2.327 178.952 176.600 0.042 0.000 0.982 36 E CA 0.881 57.315 56.400 0.057 0.000 0.803 36 E CB -0.501 29.219 29.700 0.033 0.000 0.755 36 E HN 0.596 nan 8.360 nan 0.000 0.453 37 Q N 0.103 119.918 119.800 0.025 0.000 2.124 37 Q HA -0.077 4.278 4.340 0.025 0.000 0.202 37 Q C 2.383 178.378 176.000 -0.007 0.000 0.977 37 Q CA 0.870 56.675 55.803 0.004 0.000 0.850 37 Q CB -0.164 28.567 28.738 -0.011 0.000 0.901 37 Q HN 0.280 nan 8.270 nan 0.000 0.429 38 L N 0.165 121.392 121.223 0.007 0.000 2.017 38 L HA -0.199 4.155 4.340 0.025 0.000 0.208 38 L C 2.557 179.347 176.870 -0.134 0.000 1.073 38 L CA 1.087 55.903 54.840 -0.040 0.000 0.745 38 L CB -0.674 41.418 42.059 0.055 0.000 0.894 38 L HN 0.207 nan 8.230 nan 0.000 0.432 39 A N 0.235 123.008 122.820 -0.077 0.000 1.940 39 A HA -0.142 4.193 4.320 0.025 0.000 0.219 39 A C 2.374 179.932 177.584 -0.042 0.000 1.176 39 A CA 1.786 53.768 52.037 -0.091 0.000 0.631 39 A CB -1.207 17.858 19.000 0.109 0.000 0.814 39 A HN 0.471 nan 8.150 nan 0.000 0.446 40 G N -0.827 107.967 108.800 -0.009 0.000 2.433 40 G HA2 -0.288 3.686 3.960 0.025 0.000 0.216 40 G HA3 -0.288 3.686 3.960 0.025 0.000 0.216 40 G C 1.610 176.508 174.900 -0.002 0.000 1.186 40 G CA 1.107 46.208 45.100 0.002 0.000 0.779 40 G HN 0.642 nan 8.290 nan 0.000 0.543 41 Q N -0.117 119.681 119.800 -0.002 0.000 2.112 41 Q HA -0.090 4.264 4.340 0.025 0.000 0.206 41 Q C 2.537 178.561 176.000 0.040 0.000 0.987 41 Q CA 1.318 57.135 55.803 0.023 0.000 0.858 41 Q CB -0.293 28.459 28.738 0.024 0.000 0.905 41 Q HN 0.503 nan 8.270 nan 0.000 0.420 42 L N 0.349 121.575 121.223 0.005 0.000 2.079 42 L HA -0.228 4.127 4.340 0.025 0.000 0.210 42 L C 2.549 179.399 176.870 -0.034 0.000 1.081 42 L CA 1.435 56.243 54.840 -0.053 0.000 0.752 42 L CB -0.389 41.560 42.059 -0.183 0.000 0.896 42 L HN 0.218 nan 8.230 nan 0.000 0.433 43 K N -0.062 120.328 120.400 -0.016 0.000 2.026 43 K HA -0.250 4.085 4.320 0.025 0.000 0.208 43 K C 1.999 178.602 176.600 0.005 0.000 1.048 43 K CA 1.648 57.936 56.287 0.002 0.000 0.929 43 K CB -0.209 32.299 32.500 0.014 0.000 0.713 43 K HN 0.295 nan 8.250 nan 0.000 0.439 44 E N 1.436 121.640 120.200 0.008 0.000 2.118 44 E HA -0.205 4.160 4.350 0.025 0.000 0.195 44 E C 1.528 178.135 176.600 0.011 0.000 0.992 44 E CA 1.360 57.767 56.400 0.011 0.000 0.804 44 E CB 0.180 29.888 29.700 0.013 0.000 0.741 44 E HN 0.334 nan 8.360 nan 0.000 0.458 45 E N -0.316 119.891 120.200 0.011 0.000 2.285 45 E HA 0.061 4.425 4.350 0.025 0.000 0.194 45 E C 1.375 177.972 176.600 -0.005 0.000 0.997 45 E CA 0.178 56.583 56.400 0.009 0.000 0.845 45 E CB -0.031 29.679 29.700 0.017 0.000 0.782 45 E HN 0.383 nan 8.360 nan 0.000 0.491 46 G N 2.931 111.725 108.800 -0.010 0.000 2.652 46 G HA2 -0.442 3.532 3.960 0.025 0.000 0.318 46 G HA3 -0.442 3.532 3.960 0.025 0.000 0.318 46 G C 0.660 175.549 174.900 -0.019 0.000 1.295 46 G CA 0.828 45.921 45.100 -0.010 0.000 0.999 46 G HN 0.479 nan 8.290 nan 0.000 0.548 47 D N 0.686 121.079 120.400 -0.012 0.000 2.392 47 D HA -0.012 4.643 4.640 0.025 0.000 0.228 47 D C 1.528 177.818 176.300 -0.016 0.000 1.003 47 D CA 1.273 55.264 54.000 -0.014 0.000 0.917 47 D CB -0.062 40.734 40.800 -0.007 0.000 0.890 47 D HN 0.456 nan 8.370 nan 0.000 0.532 48 K N 0.178 120.570 120.400 -0.013 0.000 2.372 48 K HA 0.065 4.399 4.320 0.025 0.000 0.200 48 K C 0.623 177.215 176.600 -0.014 0.000 1.022 48 K CA -0.157 56.124 56.287 -0.010 0.000 1.125 48 K CB 0.299 32.799 32.500 -0.001 0.000 0.855 48 K HN 0.071 nan 8.250 nan 0.000 0.524 49 T N 3.356 117.889 114.554 -0.035 0.000 2.940 49 T HA 0.077 4.442 4.350 0.025 0.000 0.309 49 T C -1.609 173.049 174.700 -0.069 0.000 1.056 49 T CA -1.109 60.955 62.100 -0.060 0.000 1.137 49 T CB 0.803 69.585 68.868 -0.143 0.000 0.976 49 T HN 0.026 nan 8.240 nan 0.000 0.547 50 P HA 0.238 nan 4.420 nan 0.000 0.245 50 P C -0.003 177.240 177.300 -0.095 0.000 1.206 50 P CA -0.076 63.009 63.100 -0.025 0.000 0.781 50 P CB -0.064 31.669 31.700 0.054 0.000 0.994 51 A N 0.816 123.446 122.820 -0.316 0.000 2.477 51 A HA 0.108 4.443 4.320 0.025 0.000 0.246 51 A C 0.990 178.435 177.584 -0.232 0.000 1.078 51 A CA 0.157 51.907 52.037 -0.479 0.000 0.770 51 A CB 0.145 18.413 19.000 -1.220 0.000 1.011 51 A HN -0.031 nan 8.150 nan 0.000 0.494 52 D N 0.652 120.970 120.400 -0.137 0.000 2.394 52 D HA 0.155 4.809 4.640 0.025 0.000 0.226 52 D C 0.025 176.308 176.300 -0.028 0.000 0.990 52 D CA 1.132 55.088 54.000 -0.074 0.000 0.902 52 D CB 0.496 41.261 40.800 -0.059 0.000 1.038 52 D HN 0.280 nan 8.370 nan 0.000 0.499 53 V N 1.130 121.046 119.914 0.004 0.000 2.876 53 V HA 0.342 4.477 4.120 0.025 0.000 0.312 53 V C -1.285 174.976 176.094 0.278 0.000 1.085 53 V CA -0.936 61.443 62.300 0.131 0.000 0.945 53 V CB 2.980 34.896 31.823 0.155 0.000 1.017 53 V HN -0.067 nan 8.190 nan 0.000 0.428 54 F N 4.779 124.837 119.950 0.180 0.000 2.477 54 F HA 0.640 5.178 4.527 0.018 0.000 0.335 54 F C -1.340 174.733 175.800 0.455 0.000 1.130 54 F CA -1.692 56.486 58.000 0.297 0.000 0.948 54 F CB 1.260 40.444 39.000 0.307 0.000 1.154 54 F HN 0.513 nan 8.300 nan 0.000 0.439 55 Y N 5.334 125.747 120.300 0.188 0.000 2.328 55 Y HA 0.584 5.151 4.550 0.028 0.000 0.336 55 Y C -0.682 175.064 175.900 -0.257 0.000 0.960 55 Y CA -0.606 57.505 58.100 0.018 0.000 1.134 55 Y CB 1.251 39.815 38.460 0.172 0.000 1.166 55 Y HN 0.713 nan 8.280 nan 0.000 0.464 56 T N 3.586 117.803 114.554 -0.561 0.000 2.883 56 T HA 0.299 4.664 4.350 0.025 0.000 0.296 56 T C 0.553 174.908 174.700 -0.575 0.000 1.117 56 T CA -0.479 61.201 62.100 -0.700 0.000 1.006 56 T CB 1.460 69.662 68.868 -1.110 0.000 1.191 56 T HN 0.775 nan 8.240 nan 0.000 0.508 57 E N 0.440 120.377 120.200 -0.439 0.000 2.208 57 E HA 0.015 4.380 4.350 0.025 0.000 0.193 57 E C 0.026 176.481 176.600 -0.242 0.000 0.988 57 E CA 0.701 56.917 56.400 -0.305 0.000 0.828 57 E CB 0.234 29.820 29.700 -0.191 0.000 0.763 57 E HN 0.369 nan 8.360 nan 0.000 0.478 58 Q N -0.173 119.432 119.800 -0.326 0.000 2.274 58 Q HA 0.106 4.460 4.340 0.025 0.000 0.268 58 Q C 0.526 176.226 176.000 -0.500 0.000 1.015 58 Q CA -0.098 55.536 55.803 -0.281 0.000 0.775 58 Q CB 1.772 30.399 28.738 -0.186 0.000 1.256 58 Q HN 0.128 nan 8.270 nan 0.000 0.442 59 T N -1.545 112.759 114.554 -0.417 0.000 2.849 59 T HA -0.171 4.193 4.350 0.025 0.000 0.270 59 T C 1.686 175.954 174.700 -0.719 0.000 1.066 59 T CA 1.345 63.036 62.100 -0.682 0.000 1.130 59 T CB 0.018 68.605 68.868 -0.470 0.000 0.864 59 T HN 0.560 nan 8.240 nan 0.000 0.481 60 A N 1.732 124.315 122.820 -0.395 0.000 2.024 60 A HA -0.087 4.248 4.320 0.025 0.000 0.220 60 A C 2.538 179.962 177.584 -0.267 0.000 1.164 60 A CA 1.979 53.866 52.037 -0.250 0.000 0.643 60 A CB -1.482 17.447 19.000 -0.119 0.000 0.806 60 A HN 0.578 nan 8.150 nan 0.000 0.451 61 T N -0.531 113.777 114.554 -0.411 0.000 2.977 61 T HA -0.063 4.302 4.350 0.025 0.000 0.271 61 T C 1.047 175.639 174.700 -0.181 0.000 1.105 61 T CA 1.064 62.983 62.100 -0.302 0.000 1.116 61 T CB -0.400 68.275 68.868 -0.321 0.000 0.878 61 T HN 0.461 nan 8.240 nan 0.000 0.509 62 F N 1.326 121.151 119.950 -0.209 0.000 2.615 62 F HA 0.386 4.935 4.527 0.037 0.000 0.297 62 F C 2.354 178.107 175.800 -0.078 0.000 1.124 62 F CA -0.821 57.067 58.000 -0.186 0.000 1.451 62 F CB -1.163 37.439 39.000 -0.664 0.000 1.103 62 F HN 0.130 nan 8.300 nan 0.000 0.569 63 A N 0.630 123.499 122.820 0.082 0.000 1.869 63 A HA -0.254 4.080 4.320 0.025 0.000 0.218 63 A C 2.111 179.781 177.584 0.142 0.000 1.203 63 A CA 2.427 54.538 52.037 0.124 0.000 0.638 63 A CB -0.974 18.074 19.000 0.079 0.000 0.831 63 A HN 0.256 nan 8.150 nan 0.000 0.450 64 D N 0.080 120.549 120.400 0.115 0.000 2.092 64 D HA -0.138 4.516 4.640 0.025 0.000 0.193 64 D C 2.007 178.378 176.300 0.117 0.000 0.994 64 D CA 1.407 55.469 54.000 0.103 0.000 0.828 64 D CB -0.558 40.292 40.800 0.083 0.000 0.963 64 D HN 0.475 nan 8.370 nan 0.000 0.450 65 L N 0.382 121.694 121.223 0.149 0.000 2.043 65 L HA -0.192 4.163 4.340 0.025 0.000 0.212 65 L C 2.547 179.504 176.870 0.145 0.000 1.075 65 L CA 1.250 56.178 54.840 0.147 0.000 0.752 65 L CB -0.666 41.518 42.059 0.209 0.000 0.891 65 L HN 0.025 nan 8.230 nan 0.000 0.432 66 S N -0.419 115.395 115.700 0.190 0.000 2.368 66 S HA -0.194 4.290 4.470 0.025 0.000 0.224 66 S C 1.899 176.581 174.600 0.136 0.000 1.029 66 S CA 1.223 59.539 58.200 0.192 0.000 0.988 66 S CB -0.093 63.294 63.200 0.311 0.000 0.838 66 S HN 0.396 nan 8.310 nan 0.000 0.462 67 E N 0.316 120.593 120.200 0.128 0.000 2.118 67 E HA -0.118 4.247 4.350 0.025 0.000 0.195 67 E C 1.835 178.478 176.600 0.071 0.000 0.992 67 E CA 1.072 57.528 56.400 0.094 0.000 0.804 67 E CB -0.219 29.533 29.700 0.088 0.000 0.741 67 E HN 0.614 nan 8.360 nan 0.000 0.458 68 A N -0.076 122.787 122.820 0.071 0.000 2.238 68 A HA 0.210 4.545 4.320 0.025 0.000 0.208 68 A C 1.473 179.086 177.584 0.047 0.000 1.177 68 A CA 0.786 52.855 52.037 0.053 0.000 0.804 68 A CB -0.340 18.690 19.000 0.050 0.000 0.823 68 A HN 0.336 nan 8.150 nan 0.000 0.482 69 G N -0.652 108.181 108.800 0.055 0.000 2.249 69 G HA2 -0.260 3.715 3.960 0.025 0.000 0.273 69 G HA3 -0.260 3.715 3.960 0.025 0.000 0.273 69 G C 0.560 175.484 174.900 0.039 0.000 1.036 69 G CA 0.542 45.669 45.100 0.045 0.000 0.824 69 G HN 0.524 nan 8.290 nan 0.000 0.504 70 L N -1.191 120.061 121.223 0.049 0.000 2.554 70 L HA 0.335 4.689 4.340 0.025 0.000 0.226 70 L C 1.317 178.207 176.870 0.033 0.000 1.137 70 L CA 0.342 55.204 54.840 0.035 0.000 0.863 70 L CB -0.079 42.001 42.059 0.035 0.000 0.985 70 L HN 0.261 nan 8.230 nan 0.000 0.451 71 L N -0.330 120.920 121.223 0.045 0.000 2.334 71 L HA 0.652 5.007 4.340 0.025 0.000 0.273 71 L C 0.137 177.017 176.870 0.017 0.000 1.013 71 L CA -0.629 54.233 54.840 0.035 0.000 0.816 71 L CB 1.745 43.837 42.059 0.056 0.000 1.278 71 L HN -0.126 nan 8.230 nan 0.000 0.431 72 A N 3.141 125.964 122.820 0.005 0.000 2.293 72 A HA 0.765 5.099 4.320 0.025 0.000 0.302 72 A C -2.494 175.080 177.584 -0.017 0.000 1.119 72 A CA -1.473 50.562 52.037 -0.003 0.000 0.823 72 A CB 0.256 19.255 19.000 -0.001 0.000 1.097 72 A HN 0.398 nan 8.150 nan 0.000 0.491 73 P HA 0.363 nan 4.420 nan 0.000 0.278 73 P C -0.635 176.642 177.300 -0.038 0.000 1.238 73 P CA -0.180 62.895 63.100 -0.041 0.000 0.794 73 P CB 0.563 32.240 31.700 -0.039 0.000 0.955 74 I N 0.431 120.968 120.570 -0.056 0.000 2.793 74 I HA 0.261 4.445 4.170 0.025 0.000 0.313 74 I C 0.981 177.069 176.117 -0.049 0.000 0.998 74 I CA -1.004 60.268 61.300 -0.047 0.000 1.140 74 I CB 0.880 38.842 38.000 -0.064 0.000 1.327 74 I HN 0.261 nan 8.210 nan 0.000 0.491 75 S N 1.526 117.204 115.700 -0.037 0.000 2.564 75 S HA 0.027 4.512 4.470 0.025 0.000 0.278 75 S C 1.141 175.709 174.600 -0.052 0.000 1.333 75 S CA -0.148 58.030 58.200 -0.037 0.000 1.048 75 S CB 0.425 63.611 63.200 -0.023 0.000 0.900 75 S HN 0.580 nan 8.310 nan 0.000 0.505 76 E N 2.844 123.011 120.200 -0.054 0.000 2.118 76 E HA -0.186 4.179 4.350 0.025 0.000 0.195 76 E C 1.822 178.389 176.600 -0.055 0.000 0.992 76 E CA 1.709 58.071 56.400 -0.063 0.000 0.804 76 E CB -0.239 29.428 29.700 -0.056 0.000 0.741 76 E HN 0.738 nan 8.360 nan 0.000 0.458 77 Q N -0.381 119.394 119.800 -0.042 0.000 2.170 77 Q HA -0.084 4.271 4.340 0.025 0.000 0.203 77 Q C 1.943 177.919 176.000 -0.040 0.000 0.976 77 Q CA 2.177 57.958 55.803 -0.036 0.000 0.858 77 Q CB -0.571 28.152 28.738 -0.026 0.000 0.907 77 Q HN 0.363 nan 8.270 nan 0.000 0.433 78 T N 0.109 114.638 114.554 -0.041 0.000 2.812 78 T HA -0.028 4.337 4.350 0.025 0.000 0.264 78 T C 1.765 176.432 174.700 -0.056 0.000 1.042 78 T CA 1.155 63.229 62.100 -0.043 0.000 1.140 78 T CB -0.192 68.653 68.868 -0.037 0.000 0.870 78 T HN 0.225 nan 8.240 nan 0.000 0.445 79 I N 1.292 121.820 120.570 -0.069 0.000 2.208 79 I HA -0.210 3.975 4.170 0.025 0.000 0.245 79 I C 2.772 178.840 176.117 -0.080 0.000 1.097 79 I CA 1.150 62.397 61.300 -0.089 0.000 1.363 79 I CB -0.319 37.609 38.000 -0.121 0.000 1.051 79 I HN 0.172 nan 8.210 nan 0.000 0.413 80 Q N 0.280 120.039 119.800 -0.070 0.000 2.291 80 Q HA -0.212 4.142 4.340 0.025 0.000 0.206 80 Q C 2.111 178.077 176.000 -0.057 0.000 0.976 80 Q CA 1.040 56.806 55.803 -0.062 0.000 0.875 80 Q CB -0.291 28.416 28.738 -0.052 0.000 0.927 80 Q HN 0.577 nan 8.270 nan 0.000 0.450 81 Q N -0.371 119.396 119.800 -0.055 0.000 2.224 81 Q HA -0.065 4.290 4.340 0.025 0.000 0.203 81 Q C 1.644 177.609 176.000 -0.059 0.000 0.970 81 Q CA 1.660 57.431 55.803 -0.054 0.000 0.865 81 Q CB -0.227 28.479 28.738 -0.054 0.000 0.922 81 Q HN 0.559 nan 8.270 nan 0.000 0.445 82 T N -3.568 110.949 114.554 -0.061 0.000 3.129 82 T HA 0.546 4.911 4.350 0.025 0.000 0.267 82 T C 0.464 175.118 174.700 -0.077 0.000 1.018 82 T CA 0.044 62.106 62.100 -0.062 0.000 0.903 82 T CB 0.291 69.133 68.868 -0.043 0.000 1.067 82 T HN 0.118 nan 8.240 nan 0.000 0.549 83 A N 2.297 125.071 122.820 -0.075 0.000 2.544 83 A HA 0.562 4.897 4.320 0.025 0.000 0.301 83 A C 0.178 177.725 177.584 -0.061 0.000 1.368 83 A CA -0.366 51.623 52.037 -0.079 0.000 1.045 83 A CB 0.031 18.986 19.000 -0.074 0.000 1.129 83 A HN 0.391 nan 8.150 nan 0.000 0.540 84 Q N 0.893 120.658 119.800 -0.059 0.000 2.418 84 Q HA 0.331 4.685 4.340 0.025 0.000 0.276 84 Q C -0.221 175.805 176.000 0.042 0.000 1.081 84 Q CA -0.905 54.892 55.803 -0.010 0.000 0.864 84 Q CB 1.065 29.784 28.738 -0.031 0.000 1.384 84 Q HN 0.749 nan 8.270 nan 0.000 0.467 85 K N -0.100 120.367 120.400 0.110 0.000 2.491 85 K HA 0.104 4.439 4.320 0.025 0.000 0.279 85 K C 0.732 177.409 176.600 0.129 0.000 1.026 85 K CA 1.438 57.787 56.287 0.103 0.000 1.070 85 K CB -0.339 32.232 32.500 0.118 0.000 0.887 85 K HN 0.772 nan 8.250 nan 0.000 0.481 86 G N 2.140 110.978 108.800 0.065 0.000 2.241 86 G HA2 -0.252 3.723 3.960 0.025 0.000 0.244 86 G HA3 -0.252 3.723 3.960 0.025 0.000 0.244 86 G C -0.067 174.850 174.900 0.028 0.000 0.998 86 G CA 0.066 45.223 45.100 0.094 0.000 0.621 86 G HN 0.552 nan 8.290 nan 0.000 0.519 87 V N 3.848 123.671 119.914 -0.152 0.000 2.508 87 V HA 0.456 4.591 4.120 0.025 0.000 0.281 87 V C -1.055 174.917 176.094 -0.203 0.000 1.041 87 V CA -0.966 61.044 62.300 -0.483 0.000 1.016 87 V CB 1.139 32.712 31.823 -0.417 0.000 0.984 87 V HN 0.309 nan 8.190 nan 0.000 0.478 88 P HA 0.376 nan 4.420 nan 0.000 0.279 88 P C -1.011 176.302 177.300 0.021 0.000 1.239 88 P CA -0.327 62.823 63.100 0.084 0.000 0.789 88 P CB 0.956 32.846 31.700 0.316 0.000 0.933 89 L N 1.686 122.854 121.223 -0.091 0.000 2.322 89 L HA 0.542 4.897 4.340 0.025 0.000 0.281 89 L C 0.662 177.235 176.870 -0.494 0.000 1.014 89 L CA -1.223 53.435 54.840 -0.303 0.000 0.815 89 L CB 1.721 43.656 42.059 -0.207 0.000 1.247 89 L HN 0.395 nan 8.230 nan 0.000 0.421 90 A N 4.909 127.083 122.820 -1.075 0.000 2.492 90 A HA 0.317 4.651 4.320 0.025 0.000 0.254 90 A C -1.434 175.880 177.584 -0.450 0.000 1.091 90 A CA -0.974 50.382 52.037 -1.134 0.000 0.768 90 A CB -0.071 17.867 19.000 -1.769 0.000 1.028 90 A HN 0.614 nan 8.150 nan 0.000 0.498 91 P HA -0.132 nan 4.420 nan 0.000 0.218 91 P C 0.485 177.719 177.300 -0.110 0.000 1.148 91 P CA 1.462 64.500 63.100 -0.103 0.000 0.822 91 P CB 0.125 31.819 31.700 -0.009 0.000 0.784 92 K N -0.370 119.960 120.400 -0.117 0.000 2.493 92 K HA 0.160 4.494 4.320 0.025 0.000 0.207 92 K C 0.250 176.767 176.600 -0.137 0.000 1.033 92 K CA -0.222 56.011 56.287 -0.089 0.000 1.161 92 K CB 0.030 32.512 32.500 -0.030 0.000 0.873 92 K HN -0.048 nan 8.250 nan 0.000 0.491 93 K N 1.249 121.511 120.400 -0.231 0.000 3.016 93 K HA -0.177 4.158 4.320 0.025 0.000 0.262 93 K C -0.470 176.004 176.600 -0.209 0.000 1.043 93 K CA 1.339 57.484 56.287 -0.238 0.000 0.761 93 K CB -1.281 31.130 32.500 -0.148 0.000 1.230 93 K HN 0.470 nan 8.250 nan 0.000 0.485 94 D N -0.343 119.914 120.400 -0.239 0.000 2.538 94 D HA 0.064 4.719 4.640 0.025 0.000 0.231 94 D C 0.369 176.635 176.300 -0.056 0.000 1.229 94 D CA -0.330 53.605 54.000 -0.107 0.000 0.828 94 D CB -0.153 40.638 40.800 -0.015 0.000 1.035 94 D HN 0.447 nan 8.370 nan 0.000 0.495 95 W N -0.511 120.678 121.300 -0.185 0.000 3.161 95 W HA 0.602 5.274 4.660 0.020 0.000 0.314 95 W C -2.382 174.057 176.519 -0.133 0.000 1.245 95 W CA -1.315 55.840 57.345 -0.317 0.000 1.191 95 W CB 0.329 29.365 29.460 -0.707 0.000 1.392 95 W HN -0.178 nan 8.180 nan 0.000 0.568 96 I N 2.357 123.124 120.570 0.329 0.000 2.619 96 I HA 0.687 4.872 4.170 0.025 0.000 0.292 96 I C -0.465 175.897 176.117 0.408 0.000 1.100 96 I CA -0.612 60.826 61.300 0.229 0.000 1.043 96 I CB 1.998 40.031 38.000 0.056 0.000 1.239 96 I HN 0.665 nan 8.210 nan 0.000 0.420 97 A N 6.825 129.849 122.820 0.340 0.000 2.354 97 A HA 0.586 4.920 4.320 0.025 0.000 0.269 97 A C 0.002 177.688 177.584 0.171 0.000 1.109 97 A CA -0.221 51.993 52.037 0.295 0.000 0.800 97 A CB 0.698 19.796 19.000 0.162 0.000 1.045 97 A HN 0.894 nan 8.150 nan 0.000 0.489 98 L N 1.144 122.482 121.223 0.191 0.000 2.806 98 L HA 0.194 4.549 4.340 0.025 0.000 0.242 98 L C 0.665 177.612 176.870 0.129 0.000 1.068 98 L CA 0.691 55.606 54.840 0.125 0.000 0.923 98 L CB 0.411 42.552 42.059 0.136 0.000 1.364 98 L HN 0.813 nan 8.230 nan 0.000 0.511 99 S N -0.800 115.012 115.700 0.187 0.000 2.556 99 S HA 0.758 5.243 4.470 0.025 0.000 0.271 99 S C -0.487 174.273 174.600 0.267 0.000 1.135 99 S CA -0.436 57.868 58.200 0.174 0.000 0.858 99 S CB 2.069 65.311 63.200 0.071 0.000 1.114 99 S HN 0.039 nan 8.310 nan 0.000 0.468 100 G N 1.139 110.104 108.800 0.275 0.000 2.400 100 G HA2 0.668 4.642 3.960 0.025 0.000 0.333 100 G HA3 0.668 4.642 3.960 0.025 0.000 0.333 100 G C -0.629 174.377 174.900 0.177 0.000 1.143 100 G CA -1.035 44.144 45.100 0.132 0.000 0.914 100 G HN 0.851 nan 8.290 nan 0.000 0.480 101 R N 0.973 121.493 120.500 0.034 0.000 2.451 101 R HA 0.493 4.848 4.340 0.025 0.000 0.307 101 R C -0.531 175.837 176.300 0.113 0.000 0.965 101 R CA -0.633 55.595 56.100 0.215 0.000 0.865 101 R CB 0.996 31.506 30.300 0.350 0.000 1.174 101 R HN 0.535 nan 8.270 nan 0.000 0.455 102 S N 3.292 119.118 115.700 0.210 0.000 2.585 102 S HA 0.486 4.971 4.470 0.025 0.000 0.277 102 S C 0.121 174.767 174.600 0.077 0.000 1.241 102 S CA -1.038 57.220 58.200 0.097 0.000 1.041 102 S CB 1.563 64.870 63.200 0.178 0.000 0.987 102 S HN 0.481 nan 8.310 nan 0.000 0.512 103 R N 1.003 121.501 120.500 -0.002 0.000 2.543 103 R HA 0.560 4.915 4.340 0.025 0.000 0.277 103 R C 0.142 176.394 176.300 -0.080 0.000 1.074 103 R CA -0.334 55.746 56.100 -0.034 0.000 1.076 103 R CB 0.709 30.968 30.300 -0.068 0.000 0.993 103 R HN 0.828 nan 8.270 nan 0.000 0.459 104 V N -1.518 118.311 119.914 -0.141 0.000 3.206 104 V HA 0.598 4.732 4.120 0.025 0.000 0.305 104 V C -0.618 175.328 176.094 -0.246 0.000 1.257 104 V CA -1.076 61.048 62.300 -0.294 0.000 1.057 104 V CB 2.412 33.977 31.823 -0.430 0.000 1.075 104 V HN 0.274 nan 8.190 nan 0.000 0.443 105 V N 2.231 121.991 119.914 -0.256 0.000 2.398 105 V HA 0.663 4.798 4.120 0.025 0.000 0.286 105 V C 0.118 176.144 176.094 -0.113 0.000 1.026 105 V CA -0.300 61.890 62.300 -0.183 0.000 0.868 105 V CB 1.404 33.139 31.823 -0.147 0.000 0.982 105 V HN 1.068 nan 8.190 nan 0.000 0.443 106 V N 3.627 123.471 119.914 -0.116 0.000 2.532 106 V HA 0.823 4.957 4.120 0.025 0.000 0.295 106 V C -0.775 175.347 176.094 0.047 0.000 1.041 106 V CA -0.682 61.547 62.300 -0.119 0.000 0.926 106 V CB 1.075 32.800 31.823 -0.162 0.000 0.992 106 V HN 0.888 nan 8.190 nan 0.000 0.457 107 Y N 0.329 120.561 120.300 -0.114 0.000 2.588 107 Y HA 0.704 5.269 4.550 0.024 0.000 0.343 107 Y C -0.714 175.207 175.900 0.035 0.000 1.065 107 Y CA -1.664 56.426 58.100 -0.016 0.000 1.038 107 Y CB 1.422 39.892 38.460 0.017 0.000 1.297 107 Y HN 0.641 nan 8.280 nan 0.000 0.467 108 D N 2.310 122.774 120.400 0.107 0.000 2.348 108 D HA -0.014 4.640 4.640 0.025 0.000 0.259 108 D C 0.918 177.340 176.300 0.204 0.000 1.296 108 D CA 0.239 54.297 54.000 0.097 0.000 0.931 108 D CB 0.200 41.073 40.800 0.123 0.000 1.067 108 D HN 0.833 nan 8.370 nan 0.000 0.503 109 H N 1.897 120.903 119.070 -0.108 0.000 2.562 109 H HA -0.026 4.545 4.556 0.025 0.000 0.272 109 H C 0.759 176.133 175.328 0.076 0.000 1.019 109 H CA 0.946 57.015 56.048 0.035 0.000 1.160 109 H CB -0.715 29.022 29.762 -0.042 0.000 1.334 109 H HN 0.292 nan 8.280 nan 0.000 0.611 110 T N -2.780 111.766 114.554 -0.014 0.000 3.176 110 T HA 0.311 4.676 4.350 0.025 0.000 0.263 110 T C 0.962 175.662 174.700 0.000 0.000 1.021 110 T CA -0.532 61.502 62.100 -0.109 0.000 0.905 110 T CB 0.148 68.954 68.868 -0.105 0.000 1.057 110 T HN 0.341 nan 8.240 nan 0.000 0.558 111 K N -0.106 120.337 120.400 0.072 0.000 2.590 111 K HA 0.430 4.765 4.320 0.025 0.000 0.218 111 K C -0.405 176.255 176.600 0.100 0.000 1.536 111 K CA -0.009 56.323 56.287 0.075 0.000 1.013 111 K CB 1.111 33.658 32.500 0.078 0.000 1.265 111 K HN 0.274 nan 8.250 nan 0.000 0.603 112 L N 0.291 121.621 121.223 0.179 0.000 2.568 112 L HA 0.373 4.728 4.340 0.025 0.000 0.257 112 L C -0.767 176.247 176.870 0.240 0.000 1.024 112 L CA -0.880 54.062 54.840 0.170 0.000 0.854 112 L CB 2.285 44.458 42.059 0.190 0.000 1.460 112 L HN -0.055 nan 8.230 nan 0.000 0.409 113 S N -1.852 113.898 115.700 0.083 0.000 2.709 113 S HA 0.418 4.903 4.470 0.025 0.000 0.302 113 S C 0.381 174.884 174.600 -0.161 0.000 1.127 113 S CA -0.926 57.325 58.200 0.086 0.000 0.905 113 S CB 2.004 65.243 63.200 0.065 0.000 1.151 113 S HN 0.659 nan 8.310 nan 0.000 0.510 114 E N 0.731 120.866 120.200 -0.108 0.000 2.160 114 E HA -0.194 4.171 4.350 0.025 0.000 0.195 114 E C 1.317 177.788 176.600 -0.215 0.000 0.991 114 E CA 1.283 57.547 56.400 -0.227 0.000 0.810 114 E CB -0.271 29.450 29.700 0.034 0.000 0.742 114 E HN 0.548 nan 8.360 nan 0.000 0.466 115 K N 0.799 121.143 120.400 -0.093 0.000 2.211 115 K HA -0.139 4.196 4.320 0.025 0.000 0.204 115 K C 1.230 177.779 176.600 -0.086 0.000 1.047 115 K CA 1.312 57.562 56.287 -0.061 0.000 0.935 115 K CB 0.081 32.569 32.500 -0.020 0.000 0.728 115 K HN 0.112 nan 8.250 nan 0.000 0.452 116 D N -0.219 120.109 120.400 -0.119 0.000 2.339 116 D HA 0.023 4.677 4.640 0.025 0.000 0.217 116 D C 0.410 176.688 176.300 -0.037 0.000 1.050 116 D CA 0.342 54.298 54.000 -0.073 0.000 0.856 116 D CB 0.202 40.973 40.800 -0.048 0.000 0.922 116 D HN 0.109 nan 8.370 nan 0.000 0.518 117 M N 0.990 120.442 119.600 -0.247 0.000 2.202 117 M HA 0.139 4.634 4.480 0.025 0.000 0.316 117 M C 0.823 176.991 176.300 -0.220 0.000 1.138 117 M CA 0.017 55.090 55.300 -0.379 0.000 1.151 117 M CB 0.785 32.598 32.600 -1.312 0.000 1.422 117 M HN -0.209 nan 8.290 nan 0.000 0.471 118 E N 0.825 120.874 120.200 -0.251 0.000 2.283 118 E HA 0.265 4.630 4.350 0.025 0.000 0.267 118 E C 0.129 176.781 176.600 0.087 0.000 1.045 118 E CA -0.305 55.961 56.400 -0.222 0.000 0.884 118 E CB 0.882 30.156 29.700 -0.710 0.000 1.106 118 E HN 0.428 nan 8.360 nan 0.000 0.408 119 K N -0.022 120.437 120.400 0.097 0.000 2.379 119 K HA 0.099 4.433 4.320 0.025 0.000 0.194 119 K C 0.704 177.480 176.600 0.292 0.000 1.031 119 K CA 0.171 56.600 56.287 0.238 0.000 1.037 119 K CB 0.556 33.126 32.500 0.117 0.000 0.824 119 K HN 0.204 nan 8.250 nan 0.000 0.516 120 S N -0.636 115.158 115.700 0.156 0.000 2.546 120 S HA 0.168 4.653 4.470 0.025 0.000 0.274 120 S C 0.454 175.131 174.600 0.129 0.000 1.121 120 S CA -0.843 57.439 58.200 0.137 0.000 0.887 120 S CB 1.941 65.196 63.200 0.091 0.000 1.094 120 S HN -0.098 nan 8.310 nan 0.000 0.474 121 V N 5.109 125.083 119.914 0.100 0.000 2.759 121 V HA -0.027 4.107 4.120 0.025 0.000 0.256 121 V C 1.874 178.108 176.094 0.233 0.000 1.080 121 V CA 1.894 64.307 62.300 0.189 0.000 1.101 121 V CB -0.803 30.990 31.823 -0.050 0.000 0.698 121 V HN 0.845 nan 8.190 nan 0.000 0.477 122 L N -0.316 120.938 121.223 0.051 0.000 2.079 122 L HA -0.168 4.186 4.340 0.025 0.000 0.210 122 L C 2.213 179.219 176.870 0.226 0.000 1.081 122 L CA 1.816 56.743 54.840 0.145 0.000 0.752 122 L CB -0.697 41.385 42.059 0.039 0.000 0.896 122 L HN 0.341 nan 8.230 nan 0.000 0.433 123 D N -0.998 119.445 120.400 0.072 0.000 2.312 123 D HA -0.150 4.505 4.640 0.025 0.000 0.211 123 D C 1.835 178.065 176.300 -0.117 0.000 0.964 123 D CA 1.069 55.052 54.000 -0.027 0.000 0.877 123 D CB 0.017 40.743 40.800 -0.122 0.000 0.924 123 D HN 0.389 nan 8.370 nan 0.000 0.515 124 Y N 0.742 120.989 120.300 -0.089 0.000 2.516 124 Y HA 0.124 4.689 4.550 0.025 0.000 0.291 124 Y C 1.839 177.648 175.900 -0.151 0.000 1.131 124 Y CA 0.276 58.109 58.100 -0.445 0.000 1.281 124 Y CB 0.075 38.229 38.460 -0.510 0.000 1.013 124 Y HN -0.132 nan 8.280 nan 0.000 0.554 125 A N 0.736 123.620 122.820 0.107 0.000 3.105 125 A HA 0.345 4.680 4.320 0.025 0.000 0.272 125 A C 0.428 178.042 177.584 0.049 0.000 1.466 125 A CA 0.143 52.159 52.037 -0.035 0.000 1.101 125 A CB -1.259 17.577 19.000 -0.273 0.000 1.065 125 A HN 0.231 nan 8.150 nan 0.000 0.643 126 T N -4.773 109.879 114.554 0.163 0.000 2.907 126 T HA 0.583 4.947 4.350 0.025 0.000 0.290 126 T C -2.502 172.301 174.700 0.171 0.000 1.066 126 T CA -1.837 60.355 62.100 0.154 0.000 1.012 126 T CB 1.705 70.671 68.868 0.164 0.000 1.184 126 T HN -0.093 nan 8.240 nan 0.000 0.522 127 P HA -0.045 nan 4.420 nan 0.000 0.219 127 P C 1.331 178.648 177.300 0.028 0.000 1.146 127 P CA 0.890 64.022 63.100 0.053 0.000 0.808 127 P CB 0.063 31.776 31.700 0.022 0.000 0.779 128 K N -1.189 119.225 120.400 0.022 0.000 2.281 128 K HA -0.156 4.179 4.320 0.025 0.000 0.203 128 K C 0.718 177.149 176.600 -0.283 0.000 1.046 128 K CA 1.211 57.420 56.287 -0.129 0.000 0.938 128 K CB -0.407 32.010 32.500 -0.138 0.000 0.737 128 K HN 0.170 nan 8.250 nan 0.000 0.458 129 W N 1.862 123.169 121.300 0.013 0.000 3.123 129 W HA 0.270 4.945 4.660 0.025 0.000 0.383 129 W C -0.315 176.226 176.519 0.037 0.000 1.102 129 W CA -0.713 56.659 57.345 0.044 0.000 1.865 129 W CB 0.413 29.930 29.460 0.097 0.000 1.111 129 W HN -0.158 nan 8.180 nan 0.000 0.621 130 K N 0.877 121.354 120.400 0.129 0.000 2.441 130 K HA 0.101 4.436 4.320 0.025 0.000 0.273 130 K C 1.356 178.008 176.600 0.087 0.000 1.090 130 K CA 1.376 57.715 56.287 0.086 0.000 1.158 130 K CB -0.104 32.415 32.500 0.032 0.000 0.847 130 K HN 0.282 nan 8.250 nan 0.000 0.483 131 G N 3.738 112.598 108.800 0.099 0.000 2.296 131 G HA2 -0.323 3.652 3.960 0.025 0.000 0.282 131 G HA3 -0.323 3.652 3.960 0.025 0.000 0.282 131 G C 0.339 175.320 174.900 0.136 0.000 1.014 131 G CA 1.065 46.221 45.100 0.093 0.000 0.812 131 G HN 0.755 nan 8.290 nan 0.000 0.508 132 K N -1.414 119.118 120.400 0.221 0.000 2.438 132 K HA 0.442 4.777 4.320 0.025 0.000 0.206 132 K C 0.105 176.946 176.600 0.402 0.000 1.081 132 K CA -0.297 56.167 56.287 0.294 0.000 1.053 132 K CB 1.046 33.713 32.500 0.279 0.000 0.908 132 K HN 0.369 nan 8.250 nan 0.000 0.556 133 I N 0.540 121.312 120.570 0.337 0.000 2.447 133 I HA 0.393 4.578 4.170 0.025 0.000 0.287 133 I C -0.480 175.782 176.117 0.241 0.000 1.023 133 I CA -0.614 60.831 61.300 0.242 0.000 1.083 133 I CB 1.420 39.500 38.000 0.134 0.000 1.245 133 I HN 0.027 nan 8.210 nan 0.000 0.434 134 G N 6.516 115.457 108.800 0.235 0.000 2.420 134 G HA2 0.497 4.472 3.960 0.025 0.000 0.284 134 G HA3 0.497 4.472 3.960 0.025 0.000 0.284 134 G C -1.461 173.609 174.900 0.285 0.000 1.177 134 G CA -0.203 45.090 45.100 0.322 0.000 0.841 134 G HN 0.717 nan 8.290 nan 0.000 0.527 135 Y N -1.264 119.074 120.300 0.064 0.000 2.625 135 Y HA 0.680 5.245 4.550 0.024 0.000 0.338 135 Y C -1.134 174.697 175.900 -0.115 0.000 1.123 135 Y CA -1.929 56.156 58.100 -0.026 0.000 1.046 135 Y CB 1.480 39.904 38.460 -0.060 0.000 1.299 135 Y HN 0.412 nan 8.280 nan 0.000 0.464 136 V N 2.353 122.102 119.914 -0.274 0.000 2.385 136 V HA 0.224 4.358 4.120 0.025 0.000 0.277 136 V C 0.529 176.261 176.094 -0.604 0.000 1.012 136 V CA 0.035 62.111 62.300 -0.374 0.000 0.832 136 V CB 0.490 32.220 31.823 -0.155 0.000 1.028 136 V HN 1.008 nan 8.190 nan 0.000 0.436 137 S N 1.628 116.882 115.700 -0.744 0.000 2.481 137 S HA -0.126 4.359 4.470 0.025 0.000 0.231 137 S C 1.612 176.018 174.600 -0.323 0.000 0.996 137 S CA 1.067 58.725 58.200 -0.903 0.000 0.942 137 S CB -0.280 62.637 63.200 -0.472 0.000 0.768 137 S HN 0.869 nan 8.310 nan 0.000 0.520 138 T N -0.350 114.086 114.554 -0.196 0.000 3.107 138 T HA 0.220 4.584 4.350 0.025 0.000 0.249 138 T C 0.756 175.464 174.700 0.013 0.000 1.096 138 T CA 0.183 62.250 62.100 -0.055 0.000 1.012 138 T CB -0.282 68.552 68.868 -0.057 0.000 0.977 138 T HN 0.389 nan 8.240 nan 0.000 0.527 139 S N 0.433 116.153 115.700 0.034 0.000 2.562 139 S HA 0.442 4.927 4.470 0.025 0.000 0.281 139 S C 1.766 176.464 174.600 0.163 0.000 1.333 139 S CA -0.067 58.199 58.200 0.111 0.000 1.052 139 S CB 0.789 64.070 63.200 0.136 0.000 0.884 139 S HN 0.390 nan 8.310 nan 0.000 0.506 140 G N 2.629 111.498 108.800 0.116 0.000 2.408 140 G HA2 0.022 3.997 3.960 0.025 0.000 0.217 140 G HA3 0.022 3.997 3.960 0.025 0.000 0.217 140 G C 1.506 176.467 174.900 0.102 0.000 1.150 140 G CA 0.619 45.769 45.100 0.083 0.000 0.776 140 G HN 1.086 nan 8.290 nan 0.000 0.542 141 A N 0.061 122.959 122.820 0.130 0.000 2.066 141 A HA 0.211 4.546 4.320 0.025 0.000 0.218 141 A C 2.039 179.697 177.584 0.124 0.000 1.157 141 A CA 1.034 53.133 52.037 0.103 0.000 0.670 141 A CB -0.428 18.641 19.000 0.115 0.000 0.804 141 A HN 0.363 nan 8.150 nan 0.000 0.453 142 F N 0.166 120.158 119.950 0.070 0.000 2.134 142 F HA -0.163 4.378 4.527 0.024 0.000 0.299 142 F C 1.817 177.679 175.800 0.103 0.000 1.097 142 F CA 1.812 59.878 58.000 0.109 0.000 1.264 142 F CB -0.166 38.909 39.000 0.126 0.000 1.001 142 F HN 0.226 nan 8.300 nan 0.000 0.479 143 L N 0.483 121.824 121.223 0.198 0.000 2.083 143 L HA -0.169 4.186 4.340 0.025 0.000 0.209 143 L C 2.289 179.149 176.870 -0.016 0.000 1.083 143 L CA 1.752 56.647 54.840 0.092 0.000 0.752 143 L CB -0.757 41.376 42.059 0.123 0.000 0.899 143 L HN 0.066 nan 8.230 nan 0.000 0.433 144 E N -0.617 119.574 120.200 -0.015 0.000 2.106 144 E HA -0.267 4.098 4.350 0.025 0.000 0.192 144 E C 2.083 178.623 176.600 -0.099 0.000 0.984 144 E CA 1.117 57.494 56.400 -0.038 0.000 0.806 144 E CB -0.112 29.573 29.700 -0.024 0.000 0.750 144 E HN 0.557 nan 8.360 nan 0.000 0.458 145 Q N 0.998 120.701 119.800 -0.161 0.000 2.096 145 Q HA -0.117 4.238 4.340 0.025 0.000 0.204 145 Q C 2.146 177.963 176.000 -0.306 0.000 0.982 145 Q CA 1.388 57.034 55.803 -0.262 0.000 0.850 145 Q CB -0.346 28.180 28.738 -0.353 0.000 0.901 145 Q HN 0.081 nan 8.270 nan 0.000 0.422 146 V N -0.526 119.218 119.914 -0.283 0.000 2.295 146 V HA -0.253 3.882 4.120 0.025 0.000 0.246 146 V C 2.315 178.344 176.094 -0.108 0.000 1.049 146 V CA 1.691 63.881 62.300 -0.184 0.000 1.024 146 V CB -0.689 31.070 31.823 -0.108 0.000 0.648 146 V HN 0.281 nan 8.190 nan 0.000 0.447 147 V N 0.333 120.207 119.914 -0.067 0.000 2.332 147 V HA -0.289 3.845 4.120 0.025 0.000 0.248 147 V C 2.710 178.783 176.094 -0.035 0.000 1.055 147 V CA 2.108 64.399 62.300 -0.015 0.000 1.038 147 V CB -1.222 30.605 31.823 0.008 0.000 0.651 147 V HN 0.569 nan 8.190 nan 0.000 0.450 148 A N -0.355 122.417 122.820 -0.080 0.000 1.877 148 A HA -0.179 4.156 4.320 0.025 0.000 0.216 148 A C 2.247 179.761 177.584 -0.117 0.000 1.186 148 A CA 1.914 53.896 52.037 -0.091 0.000 0.620 148 A CB -0.581 18.348 19.000 -0.120 0.000 0.822 148 A HN 0.482 nan 8.150 nan 0.000 0.443 149 L N -0.488 120.627 121.223 -0.181 0.000 1.989 149 L HA -0.228 4.127 4.340 0.025 0.000 0.211 149 L C 3.021 179.837 176.870 -0.090 0.000 1.071 149 L CA 1.830 56.555 54.840 -0.192 0.000 0.749 149 L CB -0.480 41.411 42.059 -0.281 0.000 0.890 149 L HN 0.560 nan 8.230 nan 0.000 0.431 150 S N -0.235 115.439 115.700 -0.044 0.000 2.370 150 S HA -0.237 4.248 4.470 0.025 0.000 0.226 150 S C 1.986 176.598 174.600 0.021 0.000 1.033 150 S CA 1.581 59.796 58.200 0.025 0.000 1.011 150 S CB -0.099 63.163 63.200 0.103 0.000 0.852 150 S HN 0.342 nan 8.310 nan 0.000 0.457 151 K N -0.163 120.240 120.400 0.005 0.000 2.155 151 K HA 0.103 4.438 4.320 0.025 0.000 0.203 151 K C 2.215 178.807 176.600 -0.015 0.000 1.052 151 K CA 1.388 57.675 56.287 0.000 0.000 0.948 151 K CB -0.161 32.339 32.500 0.000 0.000 0.728 151 K HN 0.464 nan 8.250 nan 0.000 0.448 152 M N -0.066 119.514 119.600 -0.034 0.000 2.357 152 M HA -0.019 4.476 4.480 0.025 0.000 0.266 152 M C 1.399 177.679 176.300 -0.034 0.000 1.095 152 M CA 1.098 56.375 55.300 -0.039 0.000 1.156 152 M CB 0.436 33.000 32.600 -0.060 0.000 1.365 152 M HN -0.132 nan 8.290 nan 0.000 0.447 153 K N -0.205 120.171 120.400 -0.040 0.000 2.425 153 K HA 0.375 4.710 4.320 0.025 0.000 0.201 153 K C 0.564 177.157 176.600 -0.012 0.000 1.128 153 K CA 0.645 56.913 56.287 -0.032 0.000 1.000 153 K CB 0.951 33.418 32.500 -0.054 0.000 0.961 153 K HN 0.360 nan 8.250 nan 0.000 0.555 154 G N 1.971 110.770 108.800 -0.001 0.000 2.662 154 G HA2 -0.183 3.792 3.960 0.025 0.000 0.686 154 G HA3 -0.183 3.792 3.960 0.025 0.000 0.686 154 G C -0.198 174.726 174.900 0.041 0.000 1.271 154 G CA -0.225 44.888 45.100 0.022 0.000 0.816 154 G HN -0.024 nan 8.290 nan 0.000 0.608 155 D N 0.188 120.631 120.400 0.072 0.000 2.149 155 D HA -0.069 4.586 4.640 0.025 0.000 0.198 155 D C 2.406 178.745 176.300 0.064 0.000 0.990 155 D CA 1.585 55.642 54.000 0.095 0.000 0.839 155 D CB 0.017 40.907 40.800 0.150 0.000 0.948 155 D HN 0.608 nan 8.370 nan 0.000 0.460 156 K N 0.244 120.675 120.400 0.051 0.000 2.057 156 K HA -0.036 4.298 4.320 0.025 0.000 0.206 156 K C 2.193 178.823 176.600 0.050 0.000 1.050 156 K CA 0.474 56.788 56.287 0.046 0.000 0.935 156 K CB -0.042 32.480 32.500 0.037 0.000 0.715 156 K HN -0.017 nan 8.250 nan 0.000 0.439 157 V N 1.560 121.498 119.914 0.040 0.000 2.343 157 V HA -0.261 3.874 4.120 0.025 0.000 0.247 157 V C 2.360 178.494 176.094 0.068 0.000 1.051 157 V CA 2.037 64.362 62.300 0.042 0.000 1.036 157 V CB -0.642 31.186 31.823 0.008 0.000 0.654 157 V HN 0.359 nan 8.190 nan 0.000 0.451 158 A N -0.263 122.587 122.820 0.049 0.000 1.877 158 A HA -0.210 4.124 4.320 0.025 0.000 0.216 158 A C 2.163 179.836 177.584 0.149 0.000 1.186 158 A CA 2.099 54.180 52.037 0.074 0.000 0.620 158 A CB -0.642 18.377 19.000 0.032 0.000 0.822 158 A HN 0.429 nan 8.150 nan 0.000 0.443 159 L N 0.376 121.655 121.223 0.094 0.000 2.083 159 L HA -0.170 4.184 4.340 0.025 0.000 0.209 159 L C 1.906 178.831 176.870 0.091 0.000 1.083 159 L CA 2.076 56.964 54.840 0.080 0.000 0.752 159 L CB -0.807 41.281 42.059 0.050 0.000 0.899 159 L HN 0.338 nan 8.230 nan 0.000 0.433 160 N N -1.347 117.413 118.700 0.101 0.000 2.120 160 N HA -0.255 4.500 4.740 0.025 0.000 0.188 160 N C 1.522 177.111 175.510 0.132 0.000 1.024 160 N CA 1.537 54.643 53.050 0.094 0.000 0.852 160 N CB -0.626 37.914 38.487 0.088 0.000 1.003 160 N HN 0.575 nan 8.380 nan 0.000 0.424 161 W N 1.682 122.968 121.300 -0.024 0.000 2.358 161 W HA -0.015 4.659 4.660 0.024 0.000 0.303 161 W C 1.861 178.353 176.519 -0.045 0.000 1.208 161 W CA 0.993 58.318 57.345 -0.035 0.000 1.274 161 W CB -0.417 29.015 29.460 -0.046 0.000 1.138 161 W HN -0.009 nan 8.180 nan 0.000 0.515 162 L N 0.599 121.874 121.223 0.086 0.000 2.046 162 L HA -0.225 4.130 4.340 0.025 0.000 0.208 162 L C 2.507 179.277 176.870 -0.167 0.000 1.077 162 L CA 1.681 56.458 54.840 -0.105 0.000 0.747 162 L CB -0.897 41.195 42.059 0.055 0.000 0.896 162 L HN -0.107 nan 8.230 nan 0.000 0.432 163 K N -0.014 120.342 120.400 -0.074 0.000 2.097 163 K HA -0.105 4.229 4.320 0.025 0.000 0.206 163 K C 2.154 178.683 176.600 -0.118 0.000 1.049 163 K CA 1.211 57.454 56.287 -0.073 0.000 0.933 163 K CB -0.466 32.020 32.500 -0.024 0.000 0.717 163 K HN 0.411 nan 8.250 nan 0.000 0.442 164 G N 1.415 110.130 108.800 -0.142 0.000 2.422 164 G HA2 -0.213 3.761 3.960 0.025 0.000 0.218 164 G HA3 -0.213 3.761 3.960 0.025 0.000 0.218 164 G C 1.468 176.211 174.900 -0.263 0.000 1.146 164 G CA 0.464 45.470 45.100 -0.156 0.000 0.769 164 G HN 0.096 nan 8.290 nan 0.000 0.547 165 L N 0.022 120.955 121.223 -0.483 0.000 2.109 165 L HA 0.012 4.367 4.340 0.025 0.000 0.207 165 L C 2.799 179.382 176.870 -0.478 0.000 1.086 165 L CA 1.375 55.800 54.840 -0.693 0.000 0.760 165 L CB -0.273 41.046 42.059 -1.234 0.000 0.910 165 L HN 0.249 nan 8.230 nan 0.000 0.437 166 K N -0.016 120.194 120.400 -0.318 0.000 2.057 166 K HA -0.201 4.134 4.320 0.025 0.000 0.207 166 K C 1.996 178.555 176.600 -0.068 0.000 1.049 166 K CA 1.305 57.516 56.287 -0.126 0.000 0.931 166 K CB 0.133 32.589 32.500 -0.074 0.000 0.714 166 K HN 0.154 nan 8.250 nan 0.000 0.440 167 E N 0.375 120.527 120.200 -0.080 0.000 2.112 167 E HA -0.072 4.293 4.350 0.025 0.000 0.190 167 E C 1.454 178.041 176.600 -0.022 0.000 0.979 167 E CA 0.857 57.233 56.400 -0.040 0.000 0.814 167 E CB 0.041 29.721 29.700 -0.032 0.000 0.762 167 E HN 0.401 nan 8.360 nan 0.000 0.460 168 N N -0.260 118.420 118.700 -0.034 0.000 2.348 168 N HA 0.048 4.803 4.740 0.025 0.000 0.183 168 N C 0.784 176.327 175.510 0.054 0.000 1.094 168 N CA 0.314 53.375 53.050 0.019 0.000 0.885 168 N CB 0.923 39.435 38.487 0.041 0.000 1.065 168 N HN -0.032 nan 8.380 nan 0.000 0.472 169 G N 0.469 109.283 108.800 0.022 0.000 2.502 169 G HA2 0.379 4.354 3.960 0.025 0.000 0.305 169 G HA3 0.379 4.354 3.960 0.025 0.000 0.305 169 G C -0.540 174.515 174.900 0.259 0.000 1.190 169 G CA -0.282 44.915 45.100 0.163 0.000 0.933 169 G HN -0.047 nan 8.290 nan 0.000 0.503 170 K N -0.058 120.456 120.400 0.190 0.000 2.213 170 K HA 0.443 4.778 4.320 0.025 0.000 0.270 170 K C -0.714 175.586 176.600 -0.500 0.000 1.002 170 K CA -0.656 55.560 56.287 -0.118 0.000 0.868 170 K CB 1.258 33.677 32.500 -0.135 0.000 1.093 170 K HN 0.317 nan 8.250 nan 0.000 0.454 171 L N 4.792 125.585 121.223 -0.717 0.000 2.312 171 L HA 0.416 4.771 4.340 0.025 0.000 0.281 171 L C -1.642 174.640 176.870 -0.980 0.000 1.070 171 L CA 0.064 54.289 54.840 -1.025 0.000 0.805 171 L CB 0.415 42.032 42.059 -0.737 0.000 1.174 171 L HN 0.535 nan 8.230 nan 0.000 0.434 172 Y N 2.868 122.894 120.300 -0.456 0.000 2.536 172 Y HA 0.599 5.163 4.550 0.024 0.000 0.347 172 Y C 0.905 176.646 175.900 -0.264 0.000 1.000 172 Y CA -0.237 57.695 58.100 -0.281 0.000 1.051 172 Y CB 2.058 40.380 38.460 -0.231 0.000 1.259 172 Y HN 0.690 nan 8.280 nan 0.000 0.468 173 A N 1.654 124.473 122.820 -0.002 0.000 1.968 173 A HA 0.074 4.409 4.320 0.025 0.000 0.217 173 A C 0.192 177.747 177.584 -0.048 0.000 1.169 173 A CA 1.171 53.177 52.037 -0.052 0.000 0.638 173 A CB -0.205 18.776 19.000 -0.030 0.000 0.812 173 A HN 0.707 nan 8.150 nan 0.000 0.446 174 K N -2.150 118.226 120.400 -0.039 0.000 2.536 174 K HA 0.343 4.678 4.320 0.025 0.000 0.269 174 K C -0.242 176.263 176.600 -0.158 0.000 0.965 174 K CA -0.780 55.469 56.287 -0.062 0.000 0.860 174 K CB 0.879 33.369 32.500 -0.017 0.000 1.423 174 K HN -0.106 nan 8.250 nan 0.000 0.438 175 N N 0.735 119.279 118.700 -0.260 0.000 2.104 175 N HA -0.189 4.566 4.740 0.025 0.000 0.190 175 N C 1.483 176.615 175.510 -0.630 0.000 1.024 175 N CA 2.194 54.905 53.050 -0.564 0.000 0.853 175 N CB -0.403 37.432 38.487 -1.087 0.000 1.008 175 N HN 0.674 nan 8.380 nan 0.000 0.424 176 S N 0.262 115.674 115.700 -0.479 0.000 2.383 176 S HA -0.073 4.411 4.470 0.025 0.000 0.229 176 S C 2.227 176.703 174.600 -0.206 0.000 1.030 176 S CA 1.137 59.187 58.200 -0.250 0.000 1.002 176 S CB -0.793 62.414 63.200 0.011 0.000 0.829 176 S HN 0.066 nan 8.310 nan 0.000 0.467 177 V N 2.446 122.243 119.914 -0.194 0.000 2.427 177 V HA -0.062 4.073 4.120 0.025 0.000 0.248 177 V C 3.087 178.915 176.094 -0.443 0.000 1.051 177 V CA 1.479 63.653 62.300 -0.211 0.000 1.048 177 V CB -1.446 30.314 31.823 -0.105 0.000 0.666 177 V HN 0.656 nan 8.190 nan 0.000 0.456 178 A N 0.048 122.570 122.820 -0.497 0.000 1.902 178 A HA -0.198 4.137 4.320 0.025 0.000 0.217 178 A C 2.161 179.457 177.584 -0.481 0.000 1.181 178 A CA 2.090 53.700 52.037 -0.713 0.000 0.623 178 A CB -0.565 18.199 19.000 -0.394 0.000 0.818 178 A HN 0.464 nan 8.150 nan 0.000 0.443 179 L N -0.899 120.124 121.223 -0.333 0.000 2.046 179 L HA -0.162 4.193 4.340 0.025 0.000 0.208 179 L C 2.327 179.095 176.870 -0.170 0.000 1.077 179 L CA 2.459 57.175 54.840 -0.206 0.000 0.747 179 L CB -0.672 41.299 42.059 -0.146 0.000 0.896 179 L HN 0.326 nan 8.230 nan 0.000 0.432 180 Q N 0.061 119.748 119.800 -0.189 0.000 2.124 180 Q HA -0.103 4.251 4.340 0.025 0.000 0.202 180 Q C 2.278 178.184 176.000 -0.156 0.000 0.977 180 Q CA 1.885 57.604 55.803 -0.140 0.000 0.850 180 Q CB -0.710 27.957 28.738 -0.118 0.000 0.901 180 Q HN 0.661 nan 8.270 nan 0.000 0.429 181 A N -0.687 121.969 122.820 -0.274 0.000 1.940 181 A HA -0.152 4.183 4.320 0.025 0.000 0.219 181 A C 2.295 179.806 177.584 -0.122 0.000 1.176 181 A CA 1.699 53.587 52.037 -0.248 0.000 0.631 181 A CB -0.646 18.000 19.000 -0.590 0.000 0.814 181 A HN 0.242 nan 8.150 nan 0.000 0.446 182 V N -0.060 119.779 119.914 -0.125 0.000 2.283 182 V HA -0.180 3.955 4.120 0.025 0.000 0.243 182 V C 2.553 178.638 176.094 -0.014 0.000 1.039 182 V CA 1.949 64.225 62.300 -0.040 0.000 1.016 182 V CB -0.705 31.098 31.823 -0.034 0.000 0.650 182 V HN 0.499 nan 8.190 nan 0.000 0.449 183 E N 0.714 120.898 120.200 -0.027 0.000 2.085 183 E HA -0.224 4.141 4.350 0.025 0.000 0.194 183 E C 1.862 178.459 176.600 -0.005 0.000 0.994 183 E CA 1.576 57.971 56.400 -0.008 0.000 0.801 183 E CB -0.562 29.125 29.700 -0.021 0.000 0.743 183 E HN 0.720 nan 8.360 nan 0.000 0.453 184 N N -0.415 118.275 118.700 -0.017 0.000 2.521 184 N HA 0.018 4.773 4.740 0.025 0.000 0.188 184 N C 0.822 176.337 175.510 0.009 0.000 1.146 184 N CA 0.319 53.365 53.050 -0.006 0.000 0.893 184 N CB 0.374 38.854 38.487 -0.013 0.000 0.975 184 N HN 0.186 nan 8.380 nan 0.000 0.451 185 G N 1.382 110.191 108.800 0.015 0.000 2.160 185 G HA2 -0.296 3.678 3.960 0.025 0.000 0.251 185 G HA3 -0.296 3.678 3.960 0.025 0.000 0.251 185 G C 0.577 175.503 174.900 0.043 0.000 1.008 185 G CA 0.210 45.330 45.100 0.032 0.000 0.724 185 G HN 0.426 nan 8.290 nan 0.000 0.514 186 E N -1.156 119.071 120.200 0.045 0.000 2.158 186 E HA 0.186 4.551 4.350 0.025 0.000 0.191 186 E C 1.276 177.941 176.600 0.108 0.000 0.982 186 E CA 1.448 57.895 56.400 0.078 0.000 0.823 186 E CB 0.173 29.940 29.700 0.113 0.000 0.766 186 E HN 0.982 nan 8.360 nan 0.000 0.468 187 V N -3.240 116.738 119.914 0.106 0.000 3.049 187 V HA 0.279 4.413 4.120 0.025 0.000 0.309 187 V C -2.572 173.597 176.094 0.124 0.000 1.148 187 V CA -1.671 60.713 62.300 0.140 0.000 0.990 187 V CB 1.991 33.931 31.823 0.195 0.000 1.039 187 V HN -0.203 nan 8.190 nan 0.000 0.430 188 P HA 0.375 nan 4.420 nan 0.000 0.230 188 P C 0.265 177.700 177.300 0.226 0.000 1.168 188 P CA 1.136 64.349 63.100 0.189 0.000 0.793 188 P CB 0.638 32.470 31.700 0.219 0.000 0.851 189 A N -1.075 121.873 122.820 0.213 0.000 2.612 189 A HA 0.751 5.086 4.320 0.025 0.000 0.293 189 A C -1.698 175.918 177.584 0.053 0.000 1.075 189 A CA -0.205 51.919 52.037 0.145 0.000 0.680 189 A CB 1.360 20.460 19.000 0.166 0.000 1.279 189 A HN 0.107 nan 8.150 nan 0.000 0.411 190 A N 0.485 123.283 122.820 -0.038 0.000 2.594 190 A HA 0.721 5.055 4.320 0.025 0.000 0.295 190 A C -1.509 176.009 177.584 -0.109 0.000 1.071 190 A CA -0.481 51.528 52.037 -0.048 0.000 0.685 190 A CB 0.917 19.879 19.000 -0.063 0.000 1.285 190 A HN 1.038 nan 8.150 nan 0.000 0.405 191 L N 2.920 124.111 121.223 -0.054 0.000 2.257 191 L HA 0.630 4.985 4.340 0.025 0.000 0.290 191 L C 0.032 176.894 176.870 -0.013 0.000 1.044 191 L CA -0.173 54.642 54.840 -0.042 0.000 0.810 191 L CB 0.190 42.306 42.059 0.095 0.000 1.193 191 L HN 0.793 nan 8.230 nan 0.000 0.425 192 I N -0.454 120.073 120.570 -0.071 0.000 3.600 192 I HA 0.609 4.794 4.170 0.025 0.000 0.302 192 I C -0.897 175.186 176.117 -0.057 0.000 1.175 192 I CA -1.182 60.059 61.300 -0.098 0.000 1.059 192 I CB 1.890 39.754 38.000 -0.227 0.000 1.359 192 I HN 0.261 nan 8.210 nan 0.000 0.468 193 N N 2.361 121.035 118.700 -0.044 0.000 2.472 193 N HA 0.224 4.979 4.740 0.025 0.000 0.289 193 N C 0.536 176.019 175.510 -0.045 0.000 1.156 193 N CA -0.491 52.546 53.050 -0.021 0.000 0.940 193 N CB 0.942 39.406 38.487 -0.039 0.000 1.200 193 N HN 0.768 nan 8.380 nan 0.000 0.511 194 N N 1.419 120.163 118.700 0.073 0.000 2.166 194 N HA -0.237 4.517 4.740 0.025 0.000 0.186 194 N C 1.547 177.229 175.510 0.287 0.000 1.019 194 N CA 1.665 54.847 53.050 0.221 0.000 0.856 194 N CB -0.700 38.064 38.487 0.462 0.000 0.993 194 N HN 0.748 nan 8.380 nan 0.000 0.426 195 Y N -0.109 120.294 120.300 0.172 0.000 2.207 195 Y HA -0.116 4.450 4.550 0.027 0.000 0.287 195 Y C 2.006 177.886 175.900 -0.032 0.000 1.156 195 Y CA 0.829 58.916 58.100 -0.020 0.000 1.182 195 Y CB -1.302 37.006 38.460 -0.254 0.000 0.979 195 Y HN -0.116 nan 8.280 nan 0.000 0.521 196 Y N -1.135 118.998 120.300 -0.279 0.000 2.207 196 Y HA -0.253 4.312 4.550 0.025 0.000 0.287 196 Y C 2.428 178.318 175.900 -0.017 0.000 1.156 196 Y CA 1.522 59.537 58.100 -0.140 0.000 1.182 196 Y CB -0.967 37.341 38.460 -0.252 0.000 0.979 196 Y HN 0.373 nan 8.280 nan 0.000 0.521 197 W N -0.591 120.721 121.300 0.020 0.000 2.378 197 W HA -0.227 4.447 4.660 0.024 0.000 0.313 197 W C 1.822 178.306 176.519 -0.058 0.000 1.197 197 W CA 1.594 58.887 57.345 -0.086 0.000 1.304 197 W CB -0.829 28.495 29.460 -0.226 0.000 1.148 197 W HN 0.071 nan 8.180 nan 0.000 0.494 198 Y N 0.818 121.219 120.300 0.170 0.000 2.224 198 Y HA -0.253 4.312 4.550 0.025 0.000 0.289 198 Y C 2.269 178.115 175.900 -0.090 0.000 1.146 198 Y CA 2.251 60.357 58.100 0.010 0.000 1.182 198 Y CB -1.169 37.329 38.460 0.062 0.000 0.983 198 Y HN 0.010 nan 8.280 nan 0.000 0.524 199 N N -0.195 118.547 118.700 0.071 0.000 2.120 199 N HA -0.186 4.569 4.740 0.025 0.000 0.188 199 N C 1.676 177.178 175.510 -0.014 0.000 1.024 199 N CA 1.107 54.194 53.050 0.062 0.000 0.852 199 N CB -0.405 38.083 38.487 0.001 0.000 1.003 199 N HN 0.182 nan 8.380 nan 0.000 0.424 200 L N 0.524 121.670 121.223 -0.128 0.000 2.083 200 L HA -0.007 4.348 4.340 0.025 0.000 0.209 200 L C 1.962 178.653 176.870 -0.299 0.000 1.083 200 L CA 1.323 56.045 54.840 -0.196 0.000 0.752 200 L CB -0.602 41.319 42.059 -0.230 0.000 0.899 200 L HN 0.149 nan 8.230 nan 0.000 0.433 201 A N -0.556 121.952 122.820 -0.521 0.000 1.933 201 A HA -0.238 4.096 4.320 0.025 0.000 0.218 201 A C 2.445 179.898 177.584 -0.218 0.000 1.175 201 A CA 1.860 53.574 52.037 -0.539 0.000 0.628 201 A CB -0.623 17.829 19.000 -0.913 0.000 0.814 201 A HN 0.485 nan 8.150 nan 0.000 0.444 202 K N -0.514 119.838 120.400 -0.079 0.000 2.097 202 K HA -0.133 4.202 4.320 0.025 0.000 0.205 202 K C 1.123 177.702 176.600 -0.035 0.000 1.050 202 K CA 1.384 57.664 56.287 -0.012 0.000 0.938 202 K CB -0.093 32.450 32.500 0.071 0.000 0.718 202 K HN 0.254 nan 8.250 nan 0.000 0.442 203 E N 0.669 120.846 120.200 -0.039 0.000 2.482 203 E HA -0.023 4.342 4.350 0.025 0.000 0.196 203 E C 0.767 177.334 176.600 -0.054 0.000 1.047 203 E CA 0.717 57.095 56.400 -0.036 0.000 0.869 203 E CB 0.398 30.084 29.700 -0.024 0.000 0.836 203 E HN 0.334 nan 8.360 nan 0.000 0.520 204 K N -1.511 118.840 120.400 -0.082 0.000 2.562 204 K HA 0.240 4.575 4.320 0.025 0.000 0.218 204 K C 0.032 176.589 176.600 -0.073 0.000 1.374 204 K CA 0.454 56.696 56.287 -0.076 0.000 0.996 204 K CB 1.917 34.367 32.500 -0.084 0.000 1.127 204 K HN 0.068 nan 8.250 nan 0.000 0.603 205 G N 1.593 110.340 108.800 -0.088 0.000 3.307 205 G HA2 -0.207 3.768 3.960 0.025 0.000 0.686 205 G HA3 -0.207 3.768 3.960 0.025 0.000 0.686 205 G C 0.214 175.067 174.900 -0.080 0.000 0.983 205 G CA -0.083 44.977 45.100 -0.066 0.000 0.804 205 G HN 0.011 nan 8.290 nan 0.000 0.531 206 V N 2.425 122.294 119.914 -0.075 0.000 2.594 206 V HA -0.135 4.000 4.120 0.025 0.000 0.253 206 V C 2.595 178.694 176.094 0.007 0.000 1.069 206 V CA 2.852 65.117 62.300 -0.059 0.000 1.082 206 V CB -0.168 31.668 31.823 0.021 0.000 0.680 206 V HN 0.932 nan 8.190 nan 0.000 0.469 207 E N -0.219 119.992 120.200 0.019 0.000 2.268 207 E HA -0.206 4.158 4.350 0.025 0.000 0.195 207 E C 1.253 177.879 176.600 0.044 0.000 0.995 207 E CA 1.305 57.733 56.400 0.046 0.000 0.836 207 E CB -0.674 29.049 29.700 0.039 0.000 0.763 207 E HN 0.680 nan 8.360 nan 0.000 0.491 208 N N 0.547 119.254 118.700 0.012 0.000 2.280 208 N HA 0.161 4.916 4.740 0.025 0.000 0.192 208 N C 0.113 175.630 175.510 0.011 0.000 1.109 208 N CA 0.096 53.153 53.050 0.010 0.000 0.855 208 N CB 0.745 39.225 38.487 -0.011 0.000 0.974 208 N HN 0.185 nan 8.380 nan 0.000 0.482 209 L N 0.825 122.055 121.223 0.011 0.000 2.307 209 L HA 0.276 4.631 4.340 0.025 0.000 0.282 209 L C 1.509 178.439 176.870 0.099 0.000 1.051 209 L CA -0.430 54.421 54.840 0.019 0.000 0.804 209 L CB 1.753 43.792 42.059 -0.034 0.000 1.197 209 L HN -0.221 nan 8.230 nan 0.000 0.431 210 K N 0.813 121.278 120.400 0.107 0.000 2.103 210 K HA -0.027 4.307 4.320 0.025 0.000 0.204 210 K C 0.885 177.571 176.600 0.143 0.000 1.052 210 K CA 0.598 56.996 56.287 0.184 0.000 0.945 210 K CB 0.161 32.726 32.500 0.109 0.000 0.722 210 K HN 0.748 nan 8.250 nan 0.000 0.443 211 S N 1.065 116.800 115.700 0.060 0.000 2.580 211 S HA 0.315 4.799 4.470 0.025 0.000 0.274 211 S C -0.004 174.524 174.600 -0.120 0.000 1.329 211 S CA -0.763 57.417 58.200 -0.033 0.000 1.036 211 S CB 1.317 64.567 63.200 0.084 0.000 0.919 211 S HN 0.026 nan 8.310 nan 0.000 0.515 212 R N 0.803 120.911 120.500 -0.653 0.000 2.836 212 R HA 0.512 4.867 4.340 0.025 0.000 0.269 212 R C -1.044 174.630 176.300 -1.043 0.000 1.010 212 R CA -0.786 54.740 56.100 -0.957 0.000 0.930 212 R CB 1.286 31.078 30.300 -0.847 0.000 1.218 212 R HN 0.693 nan 8.270 nan 0.000 0.473 213 L N 1.441 122.052 121.223 -1.020 0.000 2.325 213 L HA 0.431 4.786 4.340 0.025 0.000 0.279 213 L C -0.802 175.937 176.870 -0.219 0.000 1.054 213 L CA -0.834 53.574 54.840 -0.720 0.000 0.804 213 L CB 0.885 42.379 42.059 -0.941 0.000 1.200 213 L HN 0.486 nan 8.230 nan 0.000 0.436 214 Y N 2.998 123.102 120.300 -0.327 0.000 2.350 214 Y HA 0.490 5.055 4.550 0.025 0.000 0.338 214 Y C -1.227 174.417 175.900 -0.426 0.000 0.961 214 Y CA -1.243 56.751 58.100 -0.178 0.000 1.100 214 Y CB 1.200 39.608 38.460 -0.087 0.000 1.179 214 Y HN 0.251 nan 8.280 nan 0.000 0.454 215 F N 6.309 125.829 119.950 -0.717 0.000 2.385 215 F HA 0.324 4.865 4.527 0.024 0.000 0.360 215 F C 0.912 176.163 175.800 -0.915 0.000 1.122 215 F CA -0.531 57.100 58.000 -0.614 0.000 1.090 215 F CB 1.389 40.203 39.000 -0.309 0.000 1.150 215 F HN 0.452 nan 8.300 nan 0.000 0.472 216 V N 5.140 124.733 119.914 -0.535 0.000 2.358 216 V HA -0.095 4.039 4.120 0.025 0.000 0.246 216 V C 1.226 177.091 176.094 -0.382 0.000 1.047 216 V CA 1.386 63.447 62.300 -0.398 0.000 1.035 216 V CB -0.401 31.312 31.823 -0.183 0.000 0.658 216 V HN 0.961 nan 8.190 nan 0.000 0.452 217 R N -0.913 119.385 120.500 -0.337 0.000 3.888 217 R HA -0.265 4.090 4.340 0.025 0.000 0.463 217 R C 0.615 176.505 176.300 -0.683 0.000 0.241 217 R CA 0.755 56.659 56.100 -0.325 0.000 1.458 217 R CB -1.804 28.414 30.300 -0.137 0.000 1.053 217 R HN 0.941 nan 8.270 nan 0.000 0.540 218 H N 0.555 119.598 119.070 -0.044 0.000 2.594 218 H HA -0.247 4.324 4.556 0.025 0.000 0.316 218 H C -0.235 175.067 175.328 -0.043 0.000 1.107 218 H CA 1.237 57.263 56.048 -0.036 0.000 1.133 218 H CB -1.688 28.062 29.762 -0.020 0.000 1.459 218 H HN 0.645 nan 8.280 nan 0.000 0.411 219 Q N -1.474 118.277 119.800 -0.081 0.000 2.468 219 Q HA -0.221 4.134 4.340 0.025 0.000 0.256 219 Q C 0.019 175.975 176.000 -0.074 0.000 0.984 219 Q CA 1.688 57.451 55.803 -0.066 0.000 1.110 219 Q CB -1.030 27.700 28.738 -0.013 0.000 1.527 219 Q HN 0.873 nan 8.270 nan 0.000 0.535 220 D N -0.964 119.325 120.400 -0.185 0.000 2.368 220 D HA 0.075 4.729 4.640 0.025 0.000 0.240 220 D C -1.287 174.922 176.300 -0.152 0.000 1.169 220 D CA -1.568 52.349 54.000 -0.138 0.000 0.906 220 D CB 0.854 41.508 40.800 -0.245 0.000 1.187 220 D HN -0.166 nan 8.370 nan 0.000 0.435 221 P HA 0.015 nan 4.420 nan 0.000 0.220 221 P C 1.002 178.173 177.300 -0.216 0.000 1.148 221 P CA 0.923 63.908 63.100 -0.191 0.000 0.803 221 P CB 0.123 31.673 31.700 -0.250 0.000 0.782 222 G N -0.429 108.246 108.800 -0.208 0.000 2.848 222 G HA2 0.020 3.995 3.960 0.025 0.000 0.208 222 G HA3 0.020 3.995 3.960 0.025 0.000 0.208 222 G C 1.211 176.016 174.900 -0.159 0.000 1.152 222 G CA 0.543 45.535 45.100 -0.181 0.000 0.789 222 G HN 0.325 nan 8.290 nan 0.000 0.531 223 A N -0.104 122.612 122.820 -0.174 0.000 2.345 223 A HA 0.507 4.842 4.320 0.025 0.000 0.225 223 A C 0.805 178.302 177.584 -0.145 0.000 1.243 223 A CA -0.524 51.417 52.037 -0.160 0.000 0.875 223 A CB -0.046 18.834 19.000 -0.199 0.000 0.929 223 A HN 0.330 nan 8.150 nan 0.000 0.502 224 L N 0.999 122.137 121.223 -0.142 0.000 2.615 224 L HA 0.129 4.484 4.340 0.025 0.000 0.284 224 L C -0.349 176.435 176.870 -0.142 0.000 1.237 224 L CA 0.871 55.632 54.840 -0.132 0.000 0.905 224 L CB 0.535 42.518 42.059 -0.126 0.000 1.149 224 L HN 0.065 nan 8.230 nan 0.000 0.499 225 V N 5.564 125.371 119.914 -0.179 0.000 2.417 225 V HA 0.578 4.713 4.120 0.025 0.000 0.291 225 V C 0.092 175.934 176.094 -0.419 0.000 1.024 225 V CA -0.059 62.068 62.300 -0.288 0.000 0.861 225 V CB 1.418 33.028 31.823 -0.357 0.000 0.985 225 V HN 1.004 nan 8.190 nan 0.000 0.436 226 S N 4.473 119.902 115.700 -0.452 0.000 2.689 226 S HA 0.848 5.332 4.470 0.025 0.000 0.306 226 S C -1.293 172.905 174.600 -0.670 0.000 1.104 226 S CA -0.705 57.257 58.200 -0.397 0.000 0.973 226 S CB 1.698 64.832 63.200 -0.111 0.000 1.121 226 S HN 0.418 nan 8.310 nan 0.000 0.523 227 Y N -0.003 120.323 120.300 0.043 0.000 2.462 227 Y HA 0.663 5.228 4.550 0.025 0.000 0.346 227 Y C 0.564 176.453 175.900 -0.018 0.000 0.976 227 Y CA -0.758 57.372 58.100 0.051 0.000 1.044 227 Y CB 2.175 40.693 38.460 0.098 0.000 1.230 227 Y HN 0.817 nan 8.280 nan 0.000 0.455 228 S N 0.914 116.681 115.700 0.111 0.000 2.616 228 S HA 0.888 5.372 4.470 0.025 0.000 0.277 228 S C 0.006 174.664 174.600 0.096 0.000 1.234 228 S CA 0.274 58.458 58.200 -0.026 0.000 1.028 228 S CB 0.831 63.971 63.200 -0.100 0.000 0.988 228 S HN 1.036 nan 8.310 nan 0.000 0.522 229 G N 0.787 109.638 108.800 0.085 0.000 2.634 229 G HA2 0.763 4.738 3.960 0.025 0.000 0.309 229 G HA3 0.763 4.738 3.960 0.025 0.000 0.309 229 G C -1.459 173.725 174.900 0.474 0.000 1.299 229 G CA -0.105 45.194 45.100 0.332 0.000 0.798 229 G HN 1.228 nan 8.290 nan 0.000 0.490 230 A N -1.718 121.396 122.820 0.490 0.000 2.594 230 A HA 1.074 5.409 4.320 0.025 0.000 0.291 230 A C -0.590 177.025 177.584 0.051 0.000 1.105 230 A CA 0.140 52.416 52.037 0.398 0.000 0.694 230 A CB 1.458 20.621 19.000 0.271 0.000 1.291 230 A HN 2.479 nan 8.150 nan 0.000 0.410 231 A N -0.197 122.617 122.820 -0.010 0.000 2.572 231 A HA 0.707 5.041 4.320 0.025 0.000 0.295 231 A C -1.292 176.322 177.584 0.050 0.000 1.072 231 A CA -0.436 51.523 52.037 -0.129 0.000 0.691 231 A CB 1.185 19.930 19.000 -0.426 0.000 1.291 231 A HN 1.495 nan 8.150 nan 0.000 0.404 232 V N 2.661 122.590 119.914 0.024 0.000 2.439 232 V HA 0.305 4.440 4.120 0.025 0.000 0.282 232 V C -0.126 175.982 176.094 0.024 0.000 1.039 232 V CA -0.746 61.578 62.300 0.040 0.000 0.913 232 V CB 1.322 33.161 31.823 0.028 0.000 0.983 232 V HN 0.719 nan 8.190 nan 0.000 0.460 233 L N 4.270 125.501 121.223 0.012 0.000 2.410 233 L HA 0.230 4.585 4.340 0.025 0.000 0.273 233 L C 1.454 178.316 176.870 -0.013 0.000 1.152 233 L CA 0.474 55.306 54.840 -0.013 0.000 0.855 233 L CB 0.347 42.367 42.059 -0.065 0.000 1.129 233 L HN 0.740 nan 8.230 nan 0.000 0.463 234 K N 3.147 123.543 120.400 -0.007 0.000 2.147 234 K HA -0.122 4.212 4.320 0.025 0.000 0.205 234 K C 1.709 178.301 176.600 -0.012 0.000 1.049 234 K CA 1.513 57.797 56.287 -0.005 0.000 0.936 234 K CB 0.221 32.721 32.500 0.001 0.000 0.722 234 K HN 0.797 nan 8.250 nan 0.000 0.446 235 A N 0.409 123.215 122.820 -0.023 0.000 2.168 235 A HA -0.022 4.313 4.320 0.025 0.000 0.215 235 A C 0.995 178.561 177.584 -0.030 0.000 1.152 235 A CA 0.612 52.632 52.037 -0.027 0.000 0.716 235 A CB -0.382 18.595 19.000 -0.039 0.000 0.794 235 A HN 0.324 nan 8.150 nan 0.000 0.465 236 S N -0.385 115.296 115.700 -0.031 0.000 2.563 236 S HA 0.081 4.565 4.470 0.025 0.000 0.284 236 S C 1.070 175.660 174.600 -0.017 0.000 1.331 236 S CA -0.127 58.055 58.200 -0.030 0.000 1.047 236 S CB 0.448 63.634 63.200 -0.024 0.000 0.859 236 S HN 0.368 nan 8.310 nan 0.000 0.514 237 K N 2.392 122.782 120.400 -0.016 0.000 2.323 237 K HA 0.134 4.469 4.320 0.025 0.000 0.197 237 K C 0.385 176.983 176.600 -0.003 0.000 1.043 237 K CA 0.231 56.513 56.287 -0.009 0.000 0.997 237 K CB -0.245 32.250 32.500 -0.009 0.000 0.807 237 K HN 0.540 nan 8.250 nan 0.000 0.497 238 N N 2.125 120.823 118.700 -0.003 0.000 3.040 238 N HA 0.050 4.805 4.740 0.025 0.000 0.305 238 N C 0.712 176.231 175.510 0.015 0.000 1.611 238 N CA 0.032 53.086 53.050 0.007 0.000 1.049 238 N CB 0.524 39.016 38.487 0.009 0.000 1.342 238 N HN 0.003 nan 8.380 nan 0.000 0.497 239 Q N 0.432 120.240 119.800 0.014 0.000 2.077 239 Q HA -0.176 4.179 4.340 0.025 0.000 0.206 239 Q C 1.623 177.644 176.000 0.035 0.000 0.989 239 Q CA 1.763 57.578 55.803 0.020 0.000 0.853 239 Q CB -0.240 28.506 28.738 0.014 0.000 0.907 239 Q HN 0.605 nan 8.270 nan 0.000 0.418 240 A N 1.227 124.068 122.820 0.035 0.000 1.892 240 A HA -0.249 4.086 4.320 0.025 0.000 0.218 240 A C 1.962 179.592 177.584 0.077 0.000 1.188 240 A CA 1.903 53.968 52.037 0.048 0.000 0.631 240 A CB -0.507 18.516 19.000 0.038 0.000 0.822 240 A HN 0.431 nan 8.150 nan 0.000 0.447 241 E N -0.710 119.536 120.200 0.078 0.000 2.112 241 E HA 0.050 4.415 4.350 0.025 0.000 0.190 241 E C 2.335 179.016 176.600 0.134 0.000 0.979 241 E CA 0.646 57.122 56.400 0.127 0.000 0.814 241 E CB -0.231 29.531 29.700 0.103 0.000 0.762 241 E HN 0.613 nan 8.360 nan 0.000 0.460 242 A N 1.404 124.269 122.820 0.074 0.000 1.877 242 A HA -0.228 4.107 4.320 0.025 0.000 0.216 242 A C 2.127 179.776 177.584 0.110 0.000 1.186 242 A CA 1.216 53.293 52.037 0.066 0.000 0.620 242 A CB -0.339 18.682 19.000 0.035 0.000 0.822 242 A HN 0.111 nan 8.150 nan 0.000 0.443 243 Q N -0.414 119.439 119.800 0.088 0.000 2.124 243 Q HA -0.186 4.169 4.340 0.025 0.000 0.202 243 Q C 2.067 178.133 176.000 0.111 0.000 0.977 243 Q CA 1.759 57.610 55.803 0.079 0.000 0.850 243 Q CB -0.341 28.430 28.738 0.055 0.000 0.901 243 Q HN 0.791 nan 8.270 nan 0.000 0.429 244 K N -0.014 120.482 120.400 0.161 0.000 2.097 244 K HA -0.148 4.187 4.320 0.025 0.000 0.206 244 K C 1.947 178.723 176.600 0.293 0.000 1.049 244 K CA 0.829 57.258 56.287 0.238 0.000 0.933 244 K CB -0.158 32.514 32.500 0.286 0.000 0.717 244 K HN 0.059 nan 8.250 nan 0.000 0.442 245 F N 0.865 120.779 119.950 -0.061 0.000 2.113 245 F HA -0.172 4.360 4.527 0.007 0.000 0.297 245 F C 1.769 177.463 175.800 -0.175 0.000 1.103 245 F CA 1.120 58.823 58.000 -0.496 0.000 1.248 245 F CB -0.316 38.248 39.000 -0.726 0.000 0.999 245 F HN -0.219 nan 8.300 nan 0.000 0.475 246 V N 0.381 120.262 119.914 -0.055 0.000 2.295 246 V HA -0.301 3.834 4.120 0.025 0.000 0.246 246 V C 2.314 178.348 176.094 -0.100 0.000 1.049 246 V CA 2.265 64.493 62.300 -0.121 0.000 1.024 246 V CB -0.727 31.094 31.823 -0.003 0.000 0.648 246 V HN 0.358 nan 8.190 nan 0.000 0.447 247 D N -0.477 119.920 120.400 -0.005 0.000 2.123 247 D HA -0.225 4.430 4.640 0.025 0.000 0.196 247 D C 2.007 178.320 176.300 0.021 0.000 0.992 247 D CA 1.359 55.368 54.000 0.016 0.000 0.833 247 D CB -0.148 40.696 40.800 0.073 0.000 0.954 247 D HN 0.402 nan 8.370 nan 0.000 0.455 248 F N 1.344 121.247 119.950 -0.079 0.000 2.126 248 F HA -0.140 4.397 4.527 0.017 0.000 0.299 248 F C 2.197 177.897 175.800 -0.167 0.000 1.096 248 F CA 1.154 59.122 58.000 -0.054 0.000 1.255 248 F CB -0.468 38.582 39.000 0.084 0.000 0.997 248 F HN -0.053 nan 8.300 nan 0.000 0.479 249 L N -0.181 120.810 121.223 -0.386 0.000 2.191 249 L HA -0.166 4.189 4.340 0.025 0.000 0.212 249 L C 2.454 179.136 176.870 -0.312 0.000 1.103 249 L CA 1.072 55.636 54.840 -0.460 0.000 0.769 249 L CB -1.076 40.695 42.059 -0.480 0.000 0.908 249 L HN 0.278 nan 8.230 nan 0.000 0.438 250 A N -0.665 122.021 122.820 -0.223 0.000 2.275 250 A HA 0.091 4.426 4.320 0.025 0.000 0.212 250 A C 1.353 178.844 177.584 -0.156 0.000 1.201 250 A CA 0.321 52.270 52.037 -0.148 0.000 0.843 250 A CB -0.166 18.779 19.000 -0.092 0.000 0.873 250 A HN 0.411 nan 8.150 nan 0.000 0.492 251 S N -0.783 114.785 115.700 -0.221 0.000 2.645 251 S HA 0.262 4.747 4.470 0.025 0.000 0.266 251 S C 1.001 175.478 174.600 -0.206 0.000 1.258 251 S CA 0.145 58.234 58.200 -0.184 0.000 0.990 251 S CB 1.163 64.265 63.200 -0.162 0.000 0.967 251 S HN 0.347 nan 8.310 nan 0.000 0.556 252 K N 0.892 121.211 120.400 -0.135 0.000 2.032 252 K HA -0.143 4.192 4.320 0.025 0.000 0.209 252 K C 2.018 178.532 176.600 -0.144 0.000 1.048 252 K CA 1.600 57.819 56.287 -0.113 0.000 0.927 252 K CB -0.309 32.152 32.500 -0.065 0.000 0.712 252 K HN 0.637 nan 8.250 nan 0.000 0.441 253 K N -0.574 119.732 120.400 -0.156 0.000 2.097 253 K HA -0.079 4.256 4.320 0.025 0.000 0.206 253 K C 2.041 178.432 176.600 -0.348 0.000 1.049 253 K CA 1.445 57.643 56.287 -0.148 0.000 0.933 253 K CB -0.274 32.239 32.500 0.020 0.000 0.717 253 K HN 0.365 nan 8.250 nan 0.000 0.442 254 G N 0.422 108.742 108.800 -0.800 0.000 2.402 254 G HA2 -0.234 3.741 3.960 0.025 0.000 0.216 254 G HA3 -0.234 3.741 3.960 0.025 0.000 0.216 254 G C 1.306 175.973 174.900 -0.388 0.000 1.162 254 G CA 0.288 44.811 45.100 -0.960 0.000 0.777 254 G HN 0.184 nan 8.290 nan 0.000 0.539 255 Q N 0.420 120.048 119.800 -0.288 0.000 2.084 255 Q HA -0.114 4.241 4.340 0.025 0.000 0.202 255 Q C 2.415 178.357 176.000 -0.096 0.000 0.978 255 Q CA 1.364 57.076 55.803 -0.152 0.000 0.844 255 Q CB -0.255 28.409 28.738 -0.123 0.000 0.898 255 Q HN 0.639 nan 8.270 nan 0.000 0.426 256 E N 0.746 120.888 120.200 -0.096 0.000 2.085 256 E HA -0.168 4.197 4.350 0.025 0.000 0.194 256 E C 1.980 178.569 176.600 -0.017 0.000 0.994 256 E CA 1.007 57.380 56.400 -0.046 0.000 0.801 256 E CB -0.129 29.549 29.700 -0.038 0.000 0.743 256 E HN 0.340 nan 8.360 nan 0.000 0.453 257 A N 1.178 123.985 122.820 -0.022 0.000 1.902 257 A HA -0.177 4.157 4.320 0.025 0.000 0.217 257 A C 2.182 179.790 177.584 0.041 0.000 1.181 257 A CA 1.172 53.229 52.037 0.034 0.000 0.623 257 A CB -0.537 18.514 19.000 0.085 0.000 0.818 257 A HN 0.243 nan 8.150 nan 0.000 0.443 258 L N 0.597 121.825 121.223 0.008 0.000 2.027 258 L HA -0.110 4.244 4.340 0.025 0.000 0.206 258 L C 2.462 179.354 176.870 0.037 0.000 1.074 258 L CA 2.464 57.321 54.840 0.028 0.000 0.745 258 L CB -0.527 41.538 42.059 0.010 0.000 0.898 258 L HN 0.373 nan 8.230 nan 0.000 0.433 259 V N -2.335 117.596 119.914 0.029 0.000 2.913 259 V HA -0.043 4.092 4.120 0.025 0.000 0.260 259 V C 2.406 178.624 176.094 0.207 0.000 1.098 259 V CA 1.294 63.635 62.300 0.068 0.000 1.121 259 V CB -1.784 30.054 31.823 0.025 0.000 0.714 259 V HN 0.447 nan 8.190 nan 0.000 0.487 260 A N 0.421 123.319 122.820 0.130 0.000 1.968 260 A HA 0.326 4.661 4.320 0.025 0.000 0.217 260 A C 2.381 180.082 177.584 0.195 0.000 1.169 260 A CA 1.785 53.886 52.037 0.106 0.000 0.638 260 A CB -0.625 18.399 19.000 0.040 0.000 0.812 260 A HN 0.886 nan 8.150 nan 0.000 0.446 261 A N -1.268 121.667 122.820 0.192 0.000 1.956 261 A HA 0.263 4.598 4.320 0.025 0.000 0.212 261 A C 1.124 178.837 177.584 0.215 0.000 1.188 261 A CA 0.225 52.374 52.037 0.187 0.000 0.675 261 A CB 0.188 19.252 19.000 0.108 0.000 0.845 261 A HN 0.288 nan 8.150 nan 0.000 0.455 262 R N -1.056 119.494 120.500 0.083 0.000 2.621 262 R HA 0.561 4.916 4.340 0.025 0.000 0.292 262 R C -0.494 175.504 176.300 -0.503 0.000 0.969 262 R CA 0.042 56.024 56.100 -0.196 0.000 0.887 262 R CB 1.231 31.401 30.300 -0.216 0.000 1.180 262 R HN 0.157 nan 8.270 nan 0.000 0.450 263 A N 2.682 124.934 122.820 -0.945 0.000 2.810 263 A HA 0.076 4.411 4.320 0.025 0.000 0.247 263 A C 0.157 177.442 177.584 -0.498 0.000 1.576 263 A CA 0.137 51.517 52.037 -1.095 0.000 1.294 263 A CB -0.461 17.844 19.000 -1.159 0.000 0.976 263 A HN 0.590 nan 8.150 nan 0.000 0.631 264 E N -0.707 119.278 120.200 -0.358 0.000 2.250 264 E HA 0.375 4.740 4.350 0.025 0.000 0.265 264 E C -1.238 175.253 176.600 -0.182 0.000 1.033 264 E CA -0.710 55.575 56.400 -0.192 0.000 0.888 264 E CB 0.801 30.395 29.700 -0.176 0.000 1.151 264 E HN 0.516 nan 8.360 nan 0.000 0.412 265 Y N 1.810 122.098 120.300 -0.018 0.000 2.335 265 Y HA 0.126 4.690 4.550 0.023 0.000 0.331 265 Y C -1.765 174.114 175.900 -0.035 0.000 1.094 265 Y CA -1.922 56.173 58.100 -0.008 0.000 1.253 265 Y CB 0.261 38.775 38.460 0.089 0.000 1.203 265 Y HN 0.283 nan 8.280 nan 0.000 0.508 266 P HA 0.091 nan 4.420 nan 0.000 0.272 266 P C -0.067 177.215 177.300 -0.030 0.000 1.230 266 P CA -0.021 63.077 63.100 -0.002 0.000 0.788 266 P CB 1.186 32.865 31.700 -0.035 0.000 0.949 267 L N -0.149 121.051 121.223 -0.038 0.000 2.808 267 L HA 0.284 4.638 4.340 0.025 0.000 0.246 267 L C 1.230 178.044 176.870 -0.093 0.000 1.153 267 L CA 0.067 54.857 54.840 -0.082 0.000 0.956 267 L CB -0.105 41.936 42.059 -0.031 0.000 1.270 267 L HN 0.233 nan 8.230 nan 0.000 0.528 268 R N -0.120 120.332 120.500 -0.080 0.000 2.486 268 R HA 0.470 4.825 4.340 0.025 0.000 0.286 268 R C 1.047 177.303 176.300 -0.073 0.000 0.999 268 R CA 0.096 56.152 56.100 -0.073 0.000 0.993 268 R CB 1.664 31.923 30.300 -0.069 0.000 1.084 268 R HN 0.011 nan 8.270 nan 0.000 0.487 269 A N 1.741 124.523 122.820 -0.063 0.000 2.119 269 A HA -0.129 4.206 4.320 0.025 0.000 0.217 269 A C 0.675 178.234 177.584 -0.040 0.000 1.153 269 A CA 1.355 53.361 52.037 -0.052 0.000 0.692 269 A CB -0.173 18.802 19.000 -0.041 0.000 0.799 269 A HN 0.799 nan 8.150 nan 0.000 0.458 270 D N -1.041 119.334 120.400 -0.041 0.000 2.463 270 D HA 0.292 4.946 4.640 0.025 0.000 0.224 270 D C -0.293 175.986 176.300 -0.035 0.000 1.174 270 D CA -0.186 53.794 54.000 -0.033 0.000 0.829 270 D CB -0.175 40.607 40.800 -0.031 0.000 0.993 270 D HN 0.047 nan 8.370 nan 0.000 0.497 271 V N 0.458 120.348 119.914 -0.039 0.000 2.540 271 V HA 0.413 4.547 4.120 0.025 0.000 0.302 271 V C -0.294 175.783 176.094 -0.030 0.000 1.035 271 V CA -0.968 61.309 62.300 -0.038 0.000 0.873 271 V CB 2.344 34.139 31.823 -0.048 0.000 0.992 271 V HN -0.029 nan 8.190 nan 0.000 0.428 272 V N 3.347 123.247 119.914 -0.023 0.000 2.417 272 V HA 0.454 4.589 4.120 0.025 0.000 0.291 272 V C 0.411 176.496 176.094 -0.015 0.000 1.024 272 V CA -0.418 61.872 62.300 -0.017 0.000 0.861 272 V CB 1.917 33.733 31.823 -0.011 0.000 0.985 272 V HN 0.910 nan 8.190 nan 0.000 0.436 273 S N 6.147 121.836 115.700 -0.018 0.000 2.564 273 S HA 0.311 4.796 4.470 0.025 0.000 0.278 273 S C -1.100 173.509 174.600 0.014 0.000 1.333 273 S CA -0.924 57.281 58.200 0.008 0.000 1.048 273 S CB 1.126 64.305 63.200 -0.035 0.000 0.900 273 S HN 0.686 nan 8.310 nan 0.000 0.505 274 P HA 0.119 nan 4.420 nan 0.000 0.241 274 P C 0.436 177.665 177.300 -0.118 0.000 1.191 274 P CA 0.536 63.578 63.100 -0.097 0.000 0.771 274 P CB -0.092 31.476 31.700 -0.219 0.000 0.929 275 F N 0.400 120.289 119.950 -0.102 0.000 2.811 275 F HA 0.136 4.678 4.527 0.024 0.000 0.301 275 F C 0.398 176.154 175.800 -0.073 0.000 1.151 275 F CA 0.065 58.007 58.000 -0.098 0.000 1.412 275 F CB -1.239 37.641 39.000 -0.200 0.000 1.113 275 F HN -0.096 nan 8.300 nan 0.000 0.579 276 N N 0.795 119.544 118.700 0.082 0.000 2.746 276 N HA -0.191 4.564 4.740 0.025 0.000 0.250 276 N C -0.715 174.842 175.510 0.077 0.000 1.055 276 N CA -0.134 52.971 53.050 0.092 0.000 0.699 276 N CB -1.473 37.109 38.487 0.158 0.000 0.919 276 N HN 0.211 nan 8.380 nan 0.000 0.548 277 L N 0.077 121.236 121.223 -0.107 0.000 2.464 277 L HA 0.192 4.547 4.340 0.025 0.000 0.264 277 L C 1.219 178.115 176.870 0.044 0.000 1.199 277 L CA -0.320 54.382 54.840 -0.231 0.000 0.818 277 L CB 0.419 42.137 42.059 -0.569 0.000 1.102 277 L HN 0.262 nan 8.230 nan 0.000 0.473 278 E N 3.571 123.858 120.200 0.144 0.000 2.480 278 E HA 0.050 4.414 4.350 0.025 0.000 0.258 278 E C -2.321 174.343 176.600 0.106 0.000 0.984 278 E CA -1.180 55.219 56.400 -0.001 0.000 0.930 278 E CB 0.502 29.933 29.700 -0.448 0.000 0.936 278 E HN 0.101 nan 8.360 nan 0.000 0.466 279 P HA -0.073 nan 4.420 nan 0.000 0.264 279 P C -0.308 177.065 177.300 0.121 0.000 1.193 279 P CA 0.280 63.459 63.100 0.133 0.000 0.763 279 P CB 0.266 32.004 31.700 0.063 0.000 0.810 280 Y N 4.138 124.464 120.300 0.044 0.000 2.181 280 Y HA -0.325 4.240 4.550 0.025 0.000 0.284 280 Y C 2.100 177.921 175.900 -0.132 0.000 1.179 280 Y CA 2.166 60.177 58.100 -0.148 0.000 1.179 280 Y CB -0.084 38.316 38.460 -0.101 0.000 0.973 280 Y HN 0.396 nan 8.280 nan 0.000 0.519 281 E N 0.195 120.425 120.200 0.051 0.000 2.152 281 E HA -0.159 4.206 4.350 0.025 0.000 0.192 281 E C 1.509 178.064 176.600 -0.074 0.000 0.983 281 E CA 1.384 57.773 56.400 -0.018 0.000 0.818 281 E CB -0.575 29.146 29.700 0.036 0.000 0.758 281 E HN 0.459 nan 8.360 nan 0.000 0.467 282 K N 0.631 120.984 120.400 -0.078 0.000 2.459 282 K HA 0.191 4.526 4.320 0.025 0.000 0.193 282 K C 2.103 178.601 176.600 -0.170 0.000 1.030 282 K CA 0.102 56.327 56.287 -0.104 0.000 1.026 282 K CB -0.010 32.433 32.500 -0.095 0.000 0.809 282 K HN 0.082 nan 8.250 nan 0.000 0.504 283 L N 0.931 122.018 121.223 -0.226 0.000 2.201 283 L HA -0.090 4.265 4.340 0.025 0.000 0.212 283 L C 0.198 176.950 176.870 -0.197 0.000 1.105 283 L CA 0.721 55.408 54.840 -0.255 0.000 0.775 283 L CB -0.444 41.425 42.059 -0.318 0.000 0.913 283 L HN 0.273 nan 8.230 nan 0.000 0.440 284 E N -0.428 119.665 120.200 -0.180 0.000 2.297 284 E HA -0.210 4.154 4.350 0.025 0.000 0.228 284 E C 0.226 176.729 176.600 -0.161 0.000 1.213 284 E CA 0.066 56.383 56.400 -0.139 0.000 0.712 284 E CB -1.013 28.633 29.700 -0.090 0.000 1.202 284 E HN 0.525 nan 8.360 nan 0.000 0.376 285 A N 1.292 123.986 122.820 -0.210 0.000 2.407 285 A HA 0.472 4.807 4.320 0.025 0.000 0.248 285 A C -1.716 175.784 177.584 -0.140 0.000 1.082 285 A CA -0.943 50.975 52.037 -0.198 0.000 0.785 285 A CB 0.320 19.160 19.000 -0.266 0.000 1.020 285 A HN 0.053 nan 8.150 nan 0.000 0.489 286 P HA 0.337 nan 4.420 nan 0.000 0.276 286 P C -0.787 176.483 177.300 -0.050 0.000 1.244 286 P CA -0.311 62.746 63.100 -0.073 0.000 0.801 286 P CB 0.918 32.576 31.700 -0.070 0.000 1.006 287 V N 2.271 122.169 119.914 -0.027 0.000 2.407 287 V HA 0.265 4.400 4.120 0.025 0.000 0.278 287 V C 0.483 176.581 176.094 0.007 0.000 1.037 287 V CA -0.341 61.959 62.300 0.000 0.000 0.900 287 V CB 1.394 33.218 31.823 0.002 0.000 0.983 287 V HN 0.274 nan 8.190 nan 0.000 0.459 288 V N 3.979 123.910 119.914 0.028 0.000 2.823 288 V HA 0.500 4.635 4.120 0.025 0.000 0.312 288 V C 0.313 176.437 176.094 0.050 0.000 1.072 288 V CA -0.608 61.708 62.300 0.027 0.000 0.937 288 V CB 2.674 34.508 31.823 0.018 0.000 1.013 288 V HN 0.999 nan 8.190 nan 0.000 0.430 289 S N 3.273 119.000 115.700 0.043 0.000 2.584 289 S HA 0.559 5.044 4.470 0.025 0.000 0.270 289 S C 0.376 175.028 174.600 0.086 0.000 1.346 289 S CA 0.051 58.286 58.200 0.058 0.000 1.018 289 S CB 0.913 64.140 63.200 0.045 0.000 0.899 289 S HN 1.551 nan 8.310 nan 0.000 0.542 290 A N 2.167 125.058 122.820 0.118 0.000 2.531 290 A HA 0.390 4.724 4.320 0.025 0.000 0.236 290 A C 0.741 178.400 177.584 0.125 0.000 1.062 290 A CA -0.189 51.946 52.037 0.163 0.000 0.760 290 A CB -0.637 18.519 19.000 0.259 0.000 0.995 290 A HN 0.866 nan 8.150 nan 0.000 0.501 291 T N 2.824 117.439 114.554 0.102 0.000 2.769 291 T HA 0.391 4.756 4.350 0.025 0.000 0.293 291 T C 0.953 175.704 174.700 0.084 0.000 0.931 291 T CA 0.640 62.783 62.100 0.072 0.000 1.139 291 T CB -0.169 68.720 68.868 0.036 0.000 0.881 291 T HN 0.936 nan 8.240 nan 0.000 0.532 292 T N 0.672 115.278 114.554 0.087 0.000 2.847 292 T HA 0.578 4.942 4.350 0.025 0.000 0.279 292 T C 1.796 176.542 174.700 0.078 0.000 0.984 292 T CA -0.492 61.664 62.100 0.094 0.000 0.988 292 T CB 1.038 69.957 68.868 0.086 0.000 1.040 292 T HN 0.427 nan 8.240 nan 0.000 0.528 293 A N 0.330 123.199 122.820 0.081 0.000 1.940 293 A HA -0.111 4.224 4.320 0.025 0.000 0.219 293 A C 2.402 180.027 177.584 0.069 0.000 1.176 293 A CA 1.453 53.532 52.037 0.071 0.000 0.631 293 A CB -1.091 17.953 19.000 0.074 0.000 0.814 293 A HN 0.734 nan 8.150 nan 0.000 0.446 294 Q N 0.137 119.977 119.800 0.067 0.000 2.079 294 Q HA -0.133 4.221 4.340 0.025 0.000 0.200 294 Q C 1.537 177.590 176.000 0.089 0.000 0.974 294 Q CA 1.661 57.504 55.803 0.067 0.000 0.840 294 Q CB -0.519 28.247 28.738 0.046 0.000 0.898 294 Q HN 0.650 nan 8.270 nan 0.000 0.430 295 D N -0.034 120.416 120.400 0.083 0.000 2.149 295 D HA -0.167 4.488 4.640 0.025 0.000 0.198 295 D C 1.674 178.046 176.300 0.119 0.000 0.990 295 D CA 1.026 55.090 54.000 0.107 0.000 0.839 295 D CB -0.040 40.808 40.800 0.080 0.000 0.948 295 D HN 0.255 nan 8.370 nan 0.000 0.460 296 K N 0.598 121.049 120.400 0.085 0.000 2.026 296 K HA -0.153 4.181 4.320 0.025 0.000 0.208 296 K C 1.850 178.495 176.600 0.074 0.000 1.048 296 K CA 1.021 57.349 56.287 0.068 0.000 0.929 296 K CB 0.215 32.744 32.500 0.049 0.000 0.713 296 K HN -0.079 nan 8.250 nan 0.000 0.439 297 E N -0.021 120.231 120.200 0.086 0.000 2.077 297 E HA -0.212 4.152 4.350 0.025 0.000 0.193 297 E C 1.948 178.608 176.600 0.100 0.000 0.989 297 E CA 1.233 57.682 56.400 0.082 0.000 0.800 297 E CB -0.405 29.345 29.700 0.083 0.000 0.746 297 E HN 0.461 nan 8.360 nan 0.000 0.452 298 H N 0.730 119.820 119.070 0.033 0.000 2.352 298 H HA -0.047 4.523 4.556 0.024 0.000 0.299 298 H C 1.811 177.161 175.328 0.037 0.000 1.097 298 H CA 2.115 58.182 56.048 0.032 0.000 1.311 298 H CB -0.114 29.664 29.762 0.027 0.000 1.377 298 H HN 0.134 nan 8.280 nan 0.000 0.504 299 A N 0.673 123.457 122.820 -0.060 0.000 1.930 299 A HA -0.063 4.271 4.320 0.025 0.000 0.217 299 A C 2.559 180.113 177.584 -0.050 0.000 1.175 299 A CA 1.432 53.414 52.037 -0.093 0.000 0.627 299 A CB -0.687 18.311 19.000 -0.003 0.000 0.815 299 A HN 0.519 nan 8.150 nan 0.000 0.443 300 I N -0.561 120.007 120.570 -0.002 0.000 2.286 300 I HA -0.267 3.918 4.170 0.025 0.000 0.248 300 I C 2.503 178.619 176.117 -0.002 0.000 1.115 300 I CA 1.883 63.196 61.300 0.021 0.000 1.392 300 I CB -0.391 37.630 38.000 0.035 0.000 1.065 300 I HN 0.389 nan 8.210 nan 0.000 0.418 301 K N 1.636 122.016 120.400 -0.033 0.000 2.057 301 K HA -0.155 4.180 4.320 0.025 0.000 0.207 301 K C 2.157 178.722 176.600 -0.059 0.000 1.049 301 K CA 1.326 57.592 56.287 -0.036 0.000 0.931 301 K CB -0.075 32.414 32.500 -0.019 0.000 0.714 301 K HN 0.234 nan 8.250 nan 0.000 0.440 302 L N 0.509 121.652 121.223 -0.133 0.000 2.083 302 L HA -0.166 4.189 4.340 0.025 0.000 0.209 302 L C 2.385 179.251 176.870 -0.005 0.000 1.083 302 L CA 1.025 55.812 54.840 -0.089 0.000 0.752 302 L CB -0.381 41.595 42.059 -0.138 0.000 0.899 302 L HN 0.209 nan 8.230 nan 0.000 0.433 303 I N -0.177 120.408 120.570 0.024 0.000 2.179 303 I HA -0.294 3.891 4.170 0.025 0.000 0.242 303 I C 2.556 178.699 176.117 0.043 0.000 1.088 303 I CA 1.401 62.746 61.300 0.074 0.000 1.357 303 I CB -0.174 37.899 38.000 0.121 0.000 1.051 303 I HN 0.268 nan 8.210 nan 0.000 0.409 304 E N 0.324 120.540 120.200 0.026 0.000 2.038 304 E HA -0.304 4.061 4.350 0.025 0.000 0.195 304 E C 2.098 178.706 176.600 0.013 0.000 1.000 304 E CA 1.520 57.931 56.400 0.018 0.000 0.803 304 E CB -0.069 29.640 29.700 0.014 0.000 0.750 304 E HN 0.397 nan 8.360 nan 0.000 0.448 305 E N 0.027 120.232 120.200 0.009 0.000 2.097 305 E HA -0.212 4.152 4.350 0.025 0.000 0.196 305 E C 1.701 178.306 176.600 0.010 0.000 1.000 305 E CA 1.189 57.595 56.400 0.009 0.000 0.804 305 E CB -0.062 29.641 29.700 0.006 0.000 0.740 305 E HN 0.254 nan 8.360 nan 0.000 0.454 306 A N -0.484 122.344 122.820 0.012 0.000 2.239 306 A HA 0.176 4.511 4.320 0.025 0.000 0.209 306 A C 1.672 179.257 177.584 0.001 0.000 1.171 306 A CA 0.976 53.017 52.037 0.007 0.000 0.768 306 A CB -0.507 18.500 19.000 0.010 0.000 0.790 306 A HN 0.444 nan 8.150 nan 0.000 0.478 307 G N -1.340 107.463 108.800 0.006 0.000 2.143 307 G HA2 -0.260 3.715 3.960 0.025 0.000 0.248 307 G HA3 -0.260 3.715 3.960 0.025 0.000 0.248 307 G C 0.690 175.592 174.900 0.004 0.000 0.991 307 G CA 0.495 45.596 45.100 0.002 0.000 0.689 307 G HN 0.437 nan 8.290 nan 0.000 0.522 308 L N -1.441 119.790 121.223 0.014 0.000 2.270 308 L HA 0.310 4.664 4.340 0.025 0.000 0.210 308 L C 1.675 178.550 176.870 0.008 0.000 1.104 308 L CA 1.256 56.108 54.840 0.020 0.000 0.804 308 L CB -0.019 42.069 42.059 0.048 0.000 0.937 308 L HN 0.266 nan 8.230 nan 0.000 0.450 309 K N 0.000 120.407 120.400 0.012 0.000 2.780 309 K HA 0.000 4.335 4.320 0.025 0.000 0.191 309 K CA 0.000 56.289 56.287 0.004 0.000 0.838 309 K CB 0.000 32.504 32.500 0.007 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543