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 3bld_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGFQVMS DATA SEQUENCE XXXXXXQSEE GVTFKSXXXX XXXXLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAGGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD XXXXXXXXXX GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.311 176.300 0.019 0.000 0.893 11 R CA 0.000 56.103 56.100 0.004 0.000 0.921 11 R CB 0.000 30.301 30.300 0.001 0.000 0.687 12 P HA 0.287 nan 4.420 nan 0.000 0.276 12 P C 0.231 177.581 177.300 0.083 0.000 1.252 12 P CA -0.607 62.525 63.100 0.053 0.000 0.802 12 P CB 1.021 32.754 31.700 0.054 0.000 1.035 13 R N 0.206 120.777 120.500 0.118 0.000 2.096 13 R HA -0.112 4.278 4.340 0.083 0.000 0.240 13 R C -0.280 176.191 176.300 0.284 0.000 1.139 13 R CA 1.374 57.579 56.100 0.174 0.000 0.952 13 R CB -0.162 30.244 30.300 0.177 0.000 0.854 13 R HN 0.529 nan 8.270 nan 0.000 0.436 14 F N -0.589 119.416 119.950 0.091 0.000 2.670 14 F HA 0.297 4.873 4.527 0.082 0.000 0.332 14 F C -1.612 174.254 175.800 0.111 0.000 1.179 14 F CA -0.552 57.515 58.000 0.111 0.000 1.076 14 F CB 1.994 41.075 39.000 0.135 0.000 1.322 14 F HN -0.125 nan 8.300 nan 0.000 0.515 15 S N 6.617 122.106 115.700 -0.352 0.000 2.720 15 S HA 0.536 5.055 4.470 0.083 0.000 0.278 15 S C -2.000 172.438 174.600 -0.270 0.000 1.172 15 S CA -0.364 57.726 58.200 -0.183 0.000 1.019 15 S CB 0.517 63.680 63.200 -0.061 0.000 1.049 15 S HN 0.549 nan 8.310 nan 0.000 0.483 16 F N 4.565 124.310 119.950 -0.341 0.000 2.404 16 F HA 0.742 5.318 4.527 0.082 0.000 0.354 16 F C -0.354 175.381 175.800 -0.108 0.000 1.122 16 F CA -0.518 57.338 58.000 -0.239 0.000 1.080 16 F CB 1.435 40.361 39.000 -0.122 0.000 1.131 16 F HN 0.450 nan 8.300 nan 0.000 0.471 17 S N 7.042 122.431 115.700 -0.519 0.000 2.532 17 S HA 0.593 5.113 4.470 0.083 0.000 0.299 17 S C -0.523 173.664 174.600 -0.688 0.000 1.105 17 S CA -0.623 57.276 58.200 -0.501 0.000 1.018 17 S CB 1.355 64.408 63.200 -0.245 0.000 1.021 17 S HN 0.518 nan 8.310 nan 0.000 0.483 18 I N 2.701 122.910 120.570 -0.601 0.000 2.304 18 I HA 0.319 4.539 4.170 0.083 0.000 0.291 18 I C 1.064 177.039 176.117 -0.237 0.000 1.018 18 I CA -0.403 60.633 61.300 -0.440 0.000 1.260 18 I CB 1.321 39.101 38.000 -0.367 0.000 1.390 18 I HN 0.853 nan 8.210 nan 0.000 0.475 19 A N 5.379 128.092 122.820 -0.178 0.000 2.044 19 A HA 0.663 5.033 4.320 0.083 0.000 0.213 19 A C 0.918 178.449 177.584 -0.088 0.000 1.169 19 A CA 0.723 52.690 52.037 -0.117 0.000 0.724 19 A CB 0.215 19.158 19.000 -0.096 0.000 0.840 19 A HN 0.748 nan 8.150 nan 0.000 0.463 20 A N -0.837 121.931 122.820 -0.087 0.000 2.605 20 A HA 0.714 5.083 4.320 0.083 0.000 0.294 20 A C -0.894 176.657 177.584 -0.056 0.000 1.062 20 A CA -0.781 51.219 52.037 -0.061 0.000 0.682 20 A CB 1.003 19.971 19.000 -0.052 0.000 1.278 20 A HN 0.270 nan 8.150 nan 0.000 0.410 21 R N 0.328 120.808 120.500 -0.032 0.000 2.725 21 R HA 0.722 5.112 4.340 0.083 0.000 0.277 21 R C -1.260 175.048 176.300 0.014 0.000 0.987 21 R CA -0.695 55.397 56.100 -0.013 0.000 0.901 21 R CB 2.626 32.923 30.300 -0.005 0.000 1.207 21 R HN 0.782 nan 8.270 nan 0.000 0.463 22 E N 1.061 121.285 120.200 0.040 0.000 2.361 22 E HA 0.302 4.702 4.350 0.083 0.000 0.270 22 E C 0.094 176.762 176.600 0.112 0.000 0.911 22 E CA 0.074 56.526 56.400 0.087 0.000 0.818 22 E CB 1.210 30.996 29.700 0.143 0.000 1.332 22 E HN 0.785 nan 8.360 nan 0.000 0.402 23 G N 4.674 113.524 108.800 0.083 0.000 2.622 23 G HA2 -0.413 3.597 3.960 0.083 0.000 0.307 23 G HA3 -0.413 3.597 3.960 0.083 0.000 0.307 23 G C 0.695 175.639 174.900 0.073 0.000 1.226 23 G CA 0.639 45.785 45.100 0.077 0.000 0.997 23 G HN 0.595 nan 8.290 nan 0.000 0.551 24 K N 1.467 121.917 120.400 0.083 0.000 2.418 24 K HA 0.455 4.825 4.320 0.083 0.000 0.195 24 K C 1.381 178.033 176.600 0.086 0.000 1.035 24 K CA 0.532 56.867 56.287 0.080 0.000 1.003 24 K CB 0.135 32.678 32.500 0.072 0.000 0.793 24 K HN 0.734 nan 8.250 nan 0.000 0.494 25 A N 1.873 124.746 122.820 0.090 0.000 2.371 25 A HA 0.413 4.783 4.320 0.083 0.000 0.257 25 A C -0.351 177.222 177.584 -0.018 0.000 1.089 25 A CA -0.267 51.783 52.037 0.022 0.000 0.794 25 A CB 0.360 19.328 19.000 -0.053 0.000 1.029 25 A HN 0.156 nan 8.150 nan 0.000 0.488 26 R N -0.094 120.381 120.500 -0.042 0.000 2.771 26 R HA 0.751 5.141 4.340 0.083 0.000 0.274 26 R C -0.639 175.624 176.300 -0.062 0.000 0.987 26 R CA -0.441 55.637 56.100 -0.037 0.000 0.908 26 R CB 2.090 32.398 30.300 0.013 0.000 1.213 26 R HN 0.675 nan 8.270 nan 0.000 0.468 27 T N -0.260 114.251 114.554 -0.070 0.000 2.893 27 T HA 0.837 5.236 4.350 0.083 0.000 0.293 27 T C -0.582 174.077 174.700 -0.069 0.000 1.027 27 T CA 0.009 62.072 62.100 -0.061 0.000 0.988 27 T CB 1.501 70.313 68.868 -0.094 0.000 1.043 27 T HN 0.763 nan 8.240 nan 0.000 0.461 28 G N 1.679 110.459 108.800 -0.033 0.000 2.450 28 G HA2 0.596 4.605 3.960 0.083 0.000 0.273 28 G HA3 0.596 4.605 3.960 0.083 0.000 0.273 28 G C -0.944 173.957 174.900 0.002 0.000 1.221 28 G CA 0.040 45.089 45.100 -0.085 0.000 0.900 28 G HN 1.158 nan 8.290 nan 0.000 0.483 29 T N -1.570 112.979 114.554 -0.008 0.000 2.916 29 T HA 0.699 5.099 4.350 0.083 0.000 0.305 29 T C -0.911 173.863 174.700 0.123 0.000 1.119 29 T CA -0.530 61.598 62.100 0.046 0.000 1.008 29 T CB 1.842 70.700 68.868 -0.016 0.000 1.129 29 T HN 0.614 nan 8.240 nan 0.000 0.480 30 I N 2.010 122.635 120.570 0.093 0.000 2.330 30 I HA 0.344 4.563 4.170 0.083 0.000 0.289 30 I C 0.147 176.209 176.117 -0.093 0.000 1.001 30 I CA -0.695 60.576 61.300 -0.049 0.000 1.193 30 I CB 1.356 39.300 38.000 -0.092 0.000 1.345 30 I HN 0.653 nan 8.210 nan 0.000 0.461 31 E N 7.562 127.677 120.200 -0.142 0.000 2.200 31 E HA 0.583 4.983 4.350 0.083 0.000 0.283 31 E C -0.715 175.841 176.600 -0.074 0.000 1.015 31 E CA -0.343 56.008 56.400 -0.083 0.000 0.819 31 E CB 1.588 31.251 29.700 -0.062 0.000 1.081 31 E HN 0.481 nan 8.360 nan 0.000 0.397 32 M N 1.526 121.123 119.600 -0.005 0.000 2.691 32 M HA 0.312 4.842 4.480 0.083 0.000 0.293 32 M C 0.738 177.061 176.300 0.038 0.000 1.259 32 M CA -0.876 54.457 55.300 0.055 0.000 0.827 32 M CB 1.742 34.405 32.600 0.105 0.000 1.753 32 M HN 0.255 nan 8.290 nan 0.000 0.465 33 K N 0.290 120.719 120.400 0.048 0.000 2.103 33 K HA -0.078 4.291 4.320 0.083 0.000 0.207 33 K C 1.467 178.061 176.600 -0.011 0.000 1.048 33 K CA 1.486 57.783 56.287 0.016 0.000 0.930 33 K CB 0.000 32.510 32.500 0.016 0.000 0.716 33 K HN 0.448 nan 8.250 nan 0.000 0.444 34 R N 0.003 120.496 120.500 -0.012 0.000 2.310 34 R HA 0.080 4.470 4.340 0.083 0.000 0.202 34 R C 0.376 176.654 176.300 -0.037 0.000 0.933 34 R CA 0.206 56.278 56.100 -0.046 0.000 1.054 34 R CB 0.757 31.022 30.300 -0.060 0.000 0.985 34 R HN 0.232 nan 8.270 nan 0.000 0.489 35 G N -0.677 108.115 108.800 -0.012 0.000 2.352 35 G HA2 0.044 4.054 3.960 0.083 0.000 0.302 35 G HA3 0.044 4.054 3.960 0.083 0.000 0.302 35 G C -1.602 173.300 174.900 0.004 0.000 1.370 35 G CA -1.017 44.074 45.100 -0.014 0.000 0.918 35 G HN -0.094 nan 8.290 nan 0.000 0.610 36 V N 0.428 120.342 119.914 0.001 0.000 2.472 36 V HA 0.602 4.771 4.120 0.083 0.000 0.290 36 V C 0.234 176.345 176.094 0.028 0.000 1.037 36 V CA -0.481 61.823 62.300 0.006 0.000 0.908 36 V CB 1.394 33.215 31.823 -0.004 0.000 0.985 36 V HN 0.587 nan 8.190 nan 0.000 0.454 37 I N 5.076 125.666 120.570 0.033 0.000 2.330 37 I HA 0.453 4.672 4.170 0.083 0.000 0.289 37 I C 0.363 176.513 176.117 0.055 0.000 1.001 37 I CA -0.371 60.960 61.300 0.053 0.000 1.193 37 I CB 1.093 39.124 38.000 0.051 0.000 1.345 37 I HN 0.487 nan 8.210 nan 0.000 0.461 38 R N 4.025 124.559 120.500 0.057 0.000 2.340 38 R HA 0.421 4.811 4.340 0.083 0.000 0.300 38 R C -0.035 176.307 176.300 0.070 0.000 1.069 38 R CA -0.293 55.838 56.100 0.052 0.000 0.984 38 R CB 0.878 31.201 30.300 0.038 0.000 1.003 38 R HN 0.668 nan 8.270 nan 0.000 0.459 39 T N 0.525 115.128 114.554 0.080 0.000 2.885 39 T HA 0.468 4.868 4.350 0.083 0.000 0.285 39 T C -2.637 172.097 174.700 0.057 0.000 1.019 39 T CA -2.862 59.297 62.100 0.098 0.000 1.010 39 T CB 2.204 71.169 68.868 0.161 0.000 1.022 39 T HN 0.189 nan 8.240 nan 0.000 0.466 40 P HA 0.425 nan 4.420 nan 0.000 0.268 40 P C -1.022 176.377 177.300 0.164 0.000 1.204 40 P CA -0.183 62.996 63.100 0.132 0.000 0.768 40 P CB 0.426 32.228 31.700 0.170 0.000 0.842 41 A N 3.470 126.417 122.820 0.211 0.000 2.350 41 A HA 0.681 5.051 4.320 0.083 0.000 0.324 41 A C -1.402 176.381 177.584 0.333 0.000 1.118 41 A CA -0.504 51.653 52.037 0.200 0.000 0.783 41 A CB 0.497 19.552 19.000 0.092 0.000 1.236 41 A HN 0.486 nan 8.150 nan 0.000 0.457 42 F N 2.337 122.377 119.950 0.149 0.000 2.444 42 F HA 0.662 5.236 4.527 0.078 0.000 0.342 42 F C -0.269 175.566 175.800 0.058 0.000 1.121 42 F CA -0.787 57.303 58.000 0.150 0.000 0.997 42 F CB 1.574 40.658 39.000 0.140 0.000 1.130 42 F HN 0.481 nan 8.300 nan 0.000 0.454 43 M N 8.459 127.685 119.600 -0.623 0.000 2.047 43 M HA 0.338 4.868 4.480 0.083 0.000 0.342 43 M C -2.443 173.476 176.300 -0.634 0.000 1.058 43 M CA -1.837 53.177 55.300 -0.476 0.000 0.991 43 M CB 1.062 33.432 32.600 -0.383 0.000 1.474 43 M HN 0.318 nan 8.290 nan 0.000 0.419 44 P HA 0.049 nan 4.420 nan 0.000 0.267 44 P C -0.747 176.393 177.300 -0.267 0.000 1.200 44 P CA -0.234 62.737 63.100 -0.216 0.000 0.772 44 P CB 0.550 32.176 31.700 -0.123 0.000 0.855 45 V N 2.832 122.628 119.914 -0.198 0.000 2.394 45 V HA 0.484 4.653 4.120 0.083 0.000 0.282 45 V C 0.959 176.963 176.094 -0.150 0.000 1.031 45 V CA -0.273 61.926 62.300 -0.169 0.000 0.881 45 V CB 1.165 32.917 31.823 -0.118 0.000 0.982 45 V HN 0.709 nan 8.190 nan 0.000 0.451 46 G N 3.148 111.852 108.800 -0.161 0.000 2.350 46 G HA2 0.509 4.519 3.960 0.083 0.000 0.306 46 G HA3 0.509 4.519 3.960 0.083 0.000 0.306 46 G C -0.058 174.794 174.900 -0.080 0.000 1.094 46 G CA -0.198 44.821 45.100 -0.135 0.000 0.953 46 G HN 0.641 nan 8.290 nan 0.000 0.420 47 T N 1.075 115.579 114.554 -0.084 0.000 2.794 47 T HA 0.511 4.911 4.350 0.083 0.000 0.280 47 T C 0.834 175.488 174.700 -0.077 0.000 0.987 47 T CA 0.538 62.579 62.100 -0.098 0.000 0.993 47 T CB 1.668 70.418 68.868 -0.198 0.000 0.939 47 T HN 1.709 nan 8.240 nan 0.000 0.449 48 A N 2.222 125.028 122.820 -0.024 0.000 2.687 48 A HA 0.092 4.461 4.320 0.083 0.000 0.299 48 A C 1.334 178.944 177.584 0.043 0.000 1.497 48 A CA 0.921 52.976 52.037 0.029 0.000 0.751 48 A CB -2.298 16.704 19.000 0.004 0.000 1.048 48 A HN 2.614 nan 8.150 nan 0.000 0.464 49 A N -2.865 119.981 122.820 0.043 0.000 2.925 49 A HA 0.238 4.607 4.320 0.083 0.000 0.265 49 A C 1.256 178.827 177.584 -0.021 0.000 1.419 49 A CA 2.216 54.286 52.037 0.055 0.000 0.807 49 A CB -2.291 16.839 19.000 0.217 0.000 1.043 49 A HN 3.173 nan 8.150 nan 0.000 0.600 50 T N -1.347 113.175 114.554 -0.053 0.000 3.097 50 T HA 0.496 4.896 4.350 0.083 0.000 0.332 50 T C -0.545 174.101 174.700 -0.091 0.000 1.269 50 T CA 0.272 62.328 62.100 -0.073 0.000 1.076 50 T CB 1.355 70.185 68.868 -0.064 0.000 1.209 50 T HN 1.229 nan 8.240 nan 0.000 0.474 51 V N 6.120 125.969 119.914 -0.108 0.000 2.439 51 V HA 0.286 4.456 4.120 0.083 0.000 0.271 51 V C 1.021 177.073 176.094 -0.069 0.000 1.040 51 V CA -0.432 61.803 62.300 -0.108 0.000 1.002 51 V CB 0.616 32.357 31.823 -0.138 0.000 1.000 51 V HN 0.903 nan 8.190 nan 0.000 0.477 52 K N 5.288 125.652 120.400 -0.061 0.000 2.473 52 K HA 0.147 4.517 4.320 0.083 0.000 0.277 52 K C 0.975 177.554 176.600 -0.036 0.000 1.052 52 K CA 0.780 57.038 56.287 -0.048 0.000 1.114 52 K CB -0.080 32.393 32.500 -0.045 0.000 0.869 52 K HN 1.243 nan 8.250 nan 0.000 0.481 53 A N 3.156 125.956 122.820 -0.035 0.000 2.899 53 A HA -0.173 4.197 4.320 0.083 0.000 0.257 53 A C -0.408 177.167 177.584 -0.015 0.000 1.335 53 A CA 1.238 53.258 52.037 -0.029 0.000 0.924 53 A CB -2.089 16.891 19.000 -0.033 0.000 1.105 53 A HN 0.611 nan 8.150 nan 0.000 0.765 54 L N -0.884 120.333 121.223 -0.011 0.000 2.386 54 L HA 0.453 4.842 4.340 0.083 0.000 0.271 54 L C 0.429 177.308 176.870 0.016 0.000 0.993 54 L CA -0.938 53.908 54.840 0.011 0.000 0.819 54 L CB 1.867 43.938 42.059 0.019 0.000 1.294 54 L HN 0.245 nan 8.230 nan 0.000 0.414 55 K N 2.564 122.985 120.400 0.035 0.000 2.319 55 K HA 0.101 4.470 4.320 0.083 0.000 0.265 55 K C -1.598 175.059 176.600 0.095 0.000 1.000 55 K CA -1.308 55.010 56.287 0.051 0.000 0.943 55 K CB 0.697 33.230 32.500 0.054 0.000 0.950 55 K HN 0.257 nan 8.250 nan 0.000 0.485 56 P HA -0.267 nan 4.420 nan 0.000 0.216 56 P C 0.858 178.334 177.300 0.294 0.000 1.150 56 P CA 1.417 64.691 63.100 0.290 0.000 0.843 56 P CB 0.069 31.981 31.700 0.353 0.000 0.787 57 E N -0.989 119.312 120.200 0.168 0.000 2.153 57 E HA -0.136 4.264 4.350 0.083 0.000 0.194 57 E C 1.274 177.955 176.600 0.136 0.000 0.988 57 E CA 1.526 58.001 56.400 0.126 0.000 0.811 57 E CB -1.445 28.300 29.700 0.076 0.000 0.746 57 E HN 0.156 nan 8.360 nan 0.000 0.466 58 T N 1.293 115.924 114.554 0.129 0.000 2.812 58 T HA -0.067 4.333 4.350 0.083 0.000 0.264 58 T C 2.124 176.910 174.700 0.144 0.000 1.042 58 T CA 1.215 63.388 62.100 0.121 0.000 1.140 58 T CB -0.214 68.713 68.868 0.099 0.000 0.870 58 T HN 0.038 nan 8.240 nan 0.000 0.445 59 V N 1.982 121.996 119.914 0.166 0.000 2.282 59 V HA -0.221 3.949 4.120 0.083 0.000 0.249 59 V C 2.668 178.928 176.094 0.278 0.000 1.057 59 V CA 1.883 64.288 62.300 0.175 0.000 1.032 59 V CB -0.621 31.256 31.823 0.090 0.000 0.645 59 V HN 0.274 nan 8.190 nan 0.000 0.447 60 R N 1.168 121.898 120.500 0.383 0.000 2.081 60 R HA -0.067 4.323 4.340 0.083 0.000 0.235 60 R C 2.116 178.518 176.300 0.171 0.000 1.131 60 R CA 1.869 58.147 56.100 0.296 0.000 0.960 60 R CB -1.044 29.345 30.300 0.148 0.000 0.856 60 R HN 0.447 nan 8.270 nan 0.000 0.436 61 A N -0.425 122.478 122.820 0.138 0.000 2.070 61 A HA -0.140 4.229 4.320 0.083 0.000 0.220 61 A C 2.056 179.705 177.584 0.109 0.000 1.159 61 A CA 1.909 54.005 52.037 0.098 0.000 0.656 61 A CB -1.107 17.945 19.000 0.087 0.000 0.800 61 A HN 0.640 nan 8.150 nan 0.000 0.453 62 T N -4.471 110.168 114.554 0.140 0.000 3.072 62 T HA 0.329 4.728 4.350 0.083 0.000 0.266 62 T C 1.439 176.237 174.700 0.164 0.000 1.127 62 T CA 1.337 63.530 62.100 0.155 0.000 1.107 62 T CB -0.076 68.881 68.868 0.148 0.000 0.910 62 T HN 1.651 nan 8.240 nan 0.000 0.513 63 G N 0.741 109.634 108.800 0.154 0.000 2.184 63 G HA2 0.069 4.078 3.960 0.083 0.000 0.206 63 G HA3 0.069 4.078 3.960 0.083 0.000 0.206 63 G C 0.265 175.267 174.900 0.169 0.000 0.995 63 G CA -0.168 45.019 45.100 0.146 0.000 0.651 63 G HN 1.115 nan 8.290 nan 0.000 0.511 64 A N 0.319 123.265 122.820 0.211 0.000 2.511 64 A HA 0.528 4.897 4.320 0.083 0.000 0.242 64 A C 1.020 178.795 177.584 0.318 0.000 1.069 64 A CA 1.002 53.183 52.037 0.240 0.000 0.763 64 A CB 0.303 19.425 19.000 0.204 0.000 1.001 64 A HN 0.167 nan 8.150 nan 0.000 0.498 65 D N 0.327 120.885 120.400 0.262 0.000 2.392 65 D HA 0.225 4.915 4.640 0.083 0.000 0.206 65 D C 0.146 176.664 176.300 0.363 0.000 1.046 65 D CA 0.834 54.984 54.000 0.250 0.000 0.865 65 D CB 0.465 41.350 40.800 0.142 0.000 0.969 65 D HN 0.556 nan 8.370 nan 0.000 0.509 66 I N 0.569 121.343 120.570 0.340 0.000 2.828 66 I HA 0.265 4.485 4.170 0.083 0.000 0.295 66 I C -1.770 174.318 176.117 -0.048 0.000 1.459 66 I CA -0.937 60.511 61.300 0.248 0.000 1.015 66 I CB 2.127 40.184 38.000 0.095 0.000 1.345 66 I HN -0.220 nan 8.210 nan 0.000 0.449 67 I N 4.205 124.623 120.570 -0.253 0.000 2.957 67 I HA 0.593 4.813 4.170 0.083 0.000 0.310 67 I C -1.756 174.180 176.117 -0.301 0.000 1.063 67 I CA -0.959 60.079 61.300 -0.437 0.000 1.033 67 I CB 2.085 39.592 38.000 -0.822 0.000 1.230 67 I HN 0.626 nan 8.210 nan 0.000 0.447 68 L N 2.912 123.970 121.223 -0.275 0.000 2.295 68 L HA 0.784 5.174 4.340 0.083 0.000 0.285 68 L C 0.100 176.876 176.870 -0.157 0.000 1.035 68 L CA -0.105 54.619 54.840 -0.193 0.000 0.806 68 L CB 1.270 43.228 42.059 -0.168 0.000 1.214 68 L HN 0.904 nan 8.230 nan 0.000 0.426 69 G N 2.829 111.567 108.800 -0.105 0.000 2.379 69 G HA2 0.319 4.329 3.960 0.083 0.000 0.327 69 G HA3 0.319 4.329 3.960 0.083 0.000 0.327 69 G C -1.013 173.895 174.900 0.014 0.000 1.145 69 G CA -0.664 44.405 45.100 -0.053 0.000 0.905 69 G HN 0.784 nan 8.290 nan 0.000 0.466 70 N N 1.973 120.719 118.700 0.076 0.000 2.469 70 N HA 0.187 4.976 4.740 0.083 0.000 0.239 70 N C 1.301 176.907 175.510 0.161 0.000 1.053 70 N CA -0.393 52.754 53.050 0.160 0.000 0.937 70 N CB 1.373 40.055 38.487 0.326 0.000 1.163 70 N HN 0.413 nan 8.380 nan 0.000 0.509 71 T N 0.833 115.463 114.554 0.127 0.000 2.665 71 T HA -0.273 4.127 4.350 0.083 0.000 0.268 71 T C 1.537 176.304 174.700 0.112 0.000 1.035 71 T CA 1.400 63.565 62.100 0.109 0.000 1.151 71 T CB -0.412 68.527 68.868 0.118 0.000 0.862 71 T HN 0.586 nan 8.240 nan 0.000 0.438 72 Y N 1.602 121.896 120.300 -0.011 0.000 2.097 72 Y HA -0.278 4.321 4.550 0.082 0.000 0.282 72 Y C 2.597 178.438 175.900 -0.098 0.000 1.152 72 Y CA 1.783 59.820 58.100 -0.105 0.000 1.136 72 Y CB -0.477 37.825 38.460 -0.262 0.000 0.975 72 Y HN 0.383 nan 8.280 nan 0.000 0.498 73 H N -0.109 119.014 119.070 0.089 0.000 2.357 73 H HA -0.105 4.502 4.556 0.085 0.000 0.301 73 H C 2.415 177.710 175.328 -0.054 0.000 1.082 73 H CA 1.869 57.903 56.048 -0.023 0.000 1.342 73 H CB -0.466 29.352 29.762 0.094 0.000 1.389 73 H HN 0.397 nan 8.280 nan 0.000 0.511 74 L N 0.983 122.270 121.223 0.108 0.000 2.131 74 L HA -0.186 4.204 4.340 0.083 0.000 0.210 74 L C 2.840 179.704 176.870 -0.009 0.000 1.092 74 L CA 1.149 56.017 54.840 0.047 0.000 0.759 74 L CB -0.443 41.643 42.059 0.045 0.000 0.903 74 L HN 0.295 nan 8.230 nan 0.000 0.435 75 M N -1.380 118.203 119.600 -0.029 0.000 2.296 75 M HA -0.129 4.401 4.480 0.083 0.000 0.265 75 M C 1.900 178.162 176.300 -0.063 0.000 1.064 75 M CA 1.776 57.052 55.300 -0.041 0.000 1.109 75 M CB -0.325 32.268 32.600 -0.012 0.000 1.396 75 M HN 0.159 nan 8.290 nan 0.000 0.430 76 L N -0.124 121.037 121.223 -0.103 0.000 2.102 76 L HA 0.175 4.565 4.340 0.083 0.000 0.202 76 L C 1.417 178.262 176.870 -0.042 0.000 1.076 76 L CA 0.581 55.364 54.840 -0.095 0.000 0.761 76 L CB -0.001 41.957 42.059 -0.168 0.000 0.921 76 L HN 0.336 nan 8.230 nan 0.000 0.444 77 R N 0.023 120.514 120.500 -0.014 0.000 2.518 77 R HA 0.208 4.597 4.340 0.083 0.000 0.287 77 R C -2.349 173.976 176.300 0.041 0.000 1.135 77 R CA -1.090 55.020 56.100 0.017 0.000 0.967 77 R CB 1.929 32.248 30.300 0.033 0.000 1.212 77 R HN -0.246 nan 8.270 nan 0.000 0.422 78 P HA 0.186 nan 4.420 nan 0.000 0.251 78 P C -0.118 177.152 177.300 -0.051 0.000 1.223 78 P CA 0.503 63.603 63.100 0.001 0.000 0.796 78 P CB 0.709 32.408 31.700 -0.002 0.000 1.068 79 G N -0.192 108.571 108.800 -0.062 0.000 2.906 79 G HA2 0.086 4.095 3.960 0.083 0.000 0.686 79 G HA3 0.086 4.095 3.960 0.083 0.000 0.686 79 G C 0.654 175.494 174.900 -0.100 0.000 1.170 79 G CA -0.425 44.632 45.100 -0.072 0.000 0.775 79 G HN 0.171 nan 8.290 nan 0.000 0.630 80 A N 1.195 123.969 122.820 -0.076 0.000 1.873 80 A HA 0.123 4.493 4.320 0.083 0.000 0.215 80 A C 2.104 179.631 177.584 -0.094 0.000 1.186 80 A CA 2.427 54.416 52.037 -0.079 0.000 0.616 80 A CB -0.413 18.559 19.000 -0.047 0.000 0.823 80 A HN 0.908 nan 8.150 nan 0.000 0.442 81 E N -0.518 119.636 120.200 -0.077 0.000 2.085 81 E HA -0.180 4.220 4.350 0.083 0.000 0.194 81 E C 2.150 178.693 176.600 -0.094 0.000 0.994 81 E CA 1.431 57.788 56.400 -0.073 0.000 0.801 81 E CB -0.249 29.419 29.700 -0.054 0.000 0.743 81 E HN 0.628 nan 8.360 nan 0.000 0.453 82 R N 0.405 120.838 120.500 -0.111 0.000 2.081 82 R HA -0.098 4.292 4.340 0.083 0.000 0.235 82 R C 2.167 178.335 176.300 -0.221 0.000 1.131 82 R CA 1.320 57.337 56.100 -0.138 0.000 0.960 82 R CB -0.295 29.925 30.300 -0.133 0.000 0.856 82 R HN 0.184 nan 8.270 nan 0.000 0.436 83 I N 0.730 121.125 120.570 -0.292 0.000 2.286 83 I HA -0.242 3.978 4.170 0.083 0.000 0.248 83 I C 2.522 178.502 176.117 -0.228 0.000 1.115 83 I CA 1.232 62.288 61.300 -0.406 0.000 1.392 83 I CB -0.335 37.423 38.000 -0.403 0.000 1.065 83 I HN 0.334 nan 8.210 nan 0.000 0.418 84 A N 1.071 123.797 122.820 -0.157 0.000 1.902 84 A HA -0.260 4.109 4.320 0.083 0.000 0.217 84 A C 2.622 180.154 177.584 -0.086 0.000 1.181 84 A CA 2.454 54.422 52.037 -0.114 0.000 0.623 84 A CB -0.925 18.012 19.000 -0.105 0.000 0.818 84 A HN 0.372 nan 8.150 nan 0.000 0.443 85 K N -0.047 120.302 120.400 -0.084 0.000 2.152 85 K HA 0.089 4.459 4.320 0.083 0.000 0.206 85 K C 1.687 178.260 176.600 -0.045 0.000 1.048 85 K CA 1.642 57.895 56.287 -0.056 0.000 0.933 85 K CB -1.084 31.384 32.500 -0.053 0.000 0.721 85 K HN 0.535 nan 8.250 nan 0.000 0.447 86 L N -1.067 120.115 121.223 -0.068 0.000 2.591 86 L HA 0.240 4.629 4.340 0.083 0.000 0.228 86 L C 1.644 178.524 176.870 0.017 0.000 1.133 86 L CA 0.557 55.386 54.840 -0.019 0.000 0.880 86 L CB 0.228 42.261 42.059 -0.043 0.000 1.033 86 L HN 0.634 nan 8.230 nan 0.000 0.450 87 G N -0.848 107.947 108.800 -0.008 0.000 2.192 87 G HA2 0.009 4.019 3.960 0.083 0.000 0.193 87 G HA3 0.009 4.019 3.960 0.083 0.000 0.193 87 G C 0.518 175.434 174.900 0.027 0.000 0.999 87 G CA -0.302 44.808 45.100 0.018 0.000 0.659 87 G HN 0.757 nan 8.290 nan 0.000 0.503 88 G N -1.539 107.261 108.800 0.000 0.000 2.663 88 G HA2 0.180 4.190 3.960 0.083 0.000 0.686 88 G HA3 0.180 4.190 3.960 0.083 0.000 0.686 88 G C 0.484 175.441 174.900 0.094 0.000 1.288 88 G CA -0.002 45.112 45.100 0.023 0.000 0.836 88 G HN 1.513 nan 8.290 nan 0.000 0.584 89 L N 0.210 121.487 121.223 0.089 0.000 2.046 89 L HA 0.083 4.473 4.340 0.083 0.000 0.208 89 L C 2.553 179.513 176.870 0.149 0.000 1.077 89 L CA 3.099 58.001 54.840 0.102 0.000 0.747 89 L CB -0.923 41.130 42.059 -0.010 0.000 0.896 89 L HN 0.748 nan 8.230 nan 0.000 0.432 90 H N -1.686 117.474 119.070 0.149 0.000 2.319 90 H HA -0.132 4.473 4.556 0.081 0.000 0.299 90 H C 2.550 177.968 175.328 0.150 0.000 1.092 90 H CA 1.857 58.008 56.048 0.171 0.000 1.302 90 H CB -0.471 29.365 29.762 0.123 0.000 1.373 90 H HN 0.411 nan 8.280 nan 0.000 0.497 91 S N -0.449 115.407 115.700 0.261 0.000 2.368 91 S HA -0.177 4.343 4.470 0.083 0.000 0.224 91 S C 2.030 176.755 174.600 0.208 0.000 1.029 91 S CA 0.968 59.279 58.200 0.185 0.000 0.988 91 S CB -0.478 62.807 63.200 0.141 0.000 0.838 91 S HN 0.354 nan 8.310 nan 0.000 0.462 92 F N 3.097 123.083 119.950 0.061 0.000 2.095 92 F HA -0.064 4.517 4.527 0.091 0.000 0.298 92 F C 2.139 177.964 175.800 0.043 0.000 1.104 92 F CA 2.185 60.208 58.000 0.039 0.000 1.232 92 F CB -0.484 38.530 39.000 0.023 0.000 0.987 92 F HN 0.401 nan 8.300 nan 0.000 0.475 93 M N -1.725 117.928 119.600 0.089 0.000 2.441 93 M HA 0.423 4.952 4.480 0.083 0.000 0.244 93 M C 1.312 177.641 176.300 0.049 0.000 1.122 93 M CA 0.949 56.229 55.300 -0.034 0.000 1.041 93 M CB 0.153 32.763 32.600 0.016 0.000 1.438 93 M HN 0.192 nan 8.290 nan 0.000 0.484 94 G N 1.477 110.344 108.800 0.111 0.000 2.182 94 G HA2 -0.240 3.769 3.960 0.083 0.000 0.248 94 G HA3 -0.240 3.769 3.960 0.083 0.000 0.248 94 G C -0.744 174.278 174.900 0.203 0.000 1.042 94 G CA 0.160 45.333 45.100 0.121 0.000 0.775 94 G HN 0.756 nan 8.290 nan 0.000 0.501 95 W N 1.775 123.103 121.300 0.048 0.000 2.361 95 W HA 0.515 5.214 4.660 0.065 0.000 0.314 95 W C 0.137 176.754 176.519 0.162 0.000 1.041 95 W CA -0.107 57.276 57.345 0.064 0.000 1.241 95 W CB 1.279 30.749 29.460 0.017 0.000 1.279 95 W HN 0.273 nan 8.180 nan 0.000 0.436 96 D N 3.619 123.847 120.400 -0.287 0.000 2.369 96 D HA 0.087 4.776 4.640 0.083 0.000 0.211 96 D C 0.421 176.571 176.300 -0.251 0.000 1.077 96 D CA 0.102 54.012 54.000 -0.149 0.000 0.842 96 D CB 0.351 41.063 40.800 -0.148 0.000 0.947 96 D HN 0.211 nan 8.370 nan 0.000 0.509 97 R N 0.165 120.294 120.500 -0.618 0.000 2.527 97 R HA 0.493 4.883 4.340 0.083 0.000 0.243 97 R C -2.415 174.038 176.300 0.256 0.000 1.206 97 R CA -1.979 53.941 56.100 -0.301 0.000 1.134 97 R CB 0.129 30.077 30.300 -0.586 0.000 1.347 97 R HN -0.040 nan 8.270 nan 0.000 0.580 98 P HA 0.014 nan 4.420 nan 0.000 0.267 98 P C -0.836 176.739 177.300 0.458 0.000 1.200 98 P CA 0.740 64.056 63.100 0.360 0.000 0.772 98 P CB 0.418 32.238 31.700 0.201 0.000 0.855 99 I N 2.678 123.437 120.570 0.315 0.000 2.466 99 I HA 0.344 4.563 4.170 0.083 0.000 0.289 99 I C -0.189 175.930 176.117 0.004 0.000 1.026 99 I CA -0.921 60.425 61.300 0.076 0.000 1.078 99 I CB 1.793 39.738 38.000 -0.092 0.000 1.249 99 I HN 0.174 nan 8.210 nan 0.000 0.429 100 L N 6.615 127.783 121.223 -0.091 0.000 2.289 100 L HA 0.560 4.949 4.340 0.083 0.000 0.285 100 L C 0.009 176.819 176.870 -0.100 0.000 1.049 100 L CA -0.038 54.714 54.840 -0.148 0.000 0.804 100 L CB 1.298 43.191 42.059 -0.277 0.000 1.195 100 L HN 0.710 nan 8.230 nan 0.000 0.428 101 T N -0.098 114.421 114.554 -0.058 0.000 2.823 101 T HA 0.461 4.861 4.350 0.083 0.000 0.279 101 T C -0.430 174.280 174.700 0.018 0.000 0.998 101 T CA -1.012 61.082 62.100 -0.010 0.000 0.994 101 T CB 1.363 70.243 68.868 0.021 0.000 0.960 101 T HN 0.629 nan 8.240 nan 0.000 0.448 102 D N 1.578 122.004 120.400 0.044 0.000 2.398 102 D HA 0.201 4.891 4.640 0.083 0.000 0.247 102 D C 1.112 177.476 176.300 0.106 0.000 1.227 102 D CA -0.687 53.356 54.000 0.071 0.000 0.980 102 D CB 0.353 41.191 40.800 0.063 0.000 1.106 102 D HN 0.472 nan 8.370 nan 0.000 0.493 103 S N -2.290 113.492 115.700 0.137 0.000 2.548 103 S HA 0.357 4.877 4.470 0.083 0.000 0.215 103 S C 1.743 176.523 174.600 0.299 0.000 0.976 103 S CA 0.054 58.392 58.200 0.232 0.000 0.908 103 S CB -0.007 63.380 63.200 0.312 0.000 0.781 103 S HN 1.126 nan 8.310 nan 0.000 0.519 104 G N 0.947 109.883 108.800 0.226 0.000 2.258 104 G HA2 -0.241 3.769 3.960 0.083 0.000 0.233 104 G HA3 -0.241 3.769 3.960 0.083 0.000 0.233 104 G C 1.060 176.063 174.900 0.172 0.000 1.006 104 G CA 0.120 45.357 45.100 0.228 0.000 0.620 104 G HN 0.814 nan 8.290 nan 0.000 0.511 105 G N 0.302 109.204 108.800 0.170 0.000 2.440 105 G HA2 0.017 4.026 3.960 0.083 0.000 0.218 105 G HA3 0.017 4.026 3.960 0.083 0.000 0.218 105 G C 1.516 176.368 174.900 -0.079 0.000 1.154 105 G CA 1.701 46.780 45.100 -0.034 0.000 0.767 105 G HN 0.800 nan 8.290 nan 0.000 0.552 106 F N 1.112 120.968 119.950 -0.157 0.000 2.113 106 F HA -0.006 4.570 4.527 0.083 0.000 0.297 106 F C 2.945 178.596 175.800 -0.249 0.000 1.103 106 F CA 1.924 59.824 58.000 -0.167 0.000 1.248 106 F CB -0.123 38.803 39.000 -0.124 0.000 0.999 106 F HN 0.171 nan 8.300 nan 0.000 0.475 107 Q N 0.108 119.765 119.800 -0.238 0.000 2.230 107 Q HA -0.095 4.295 4.340 0.083 0.000 0.202 107 Q C 2.514 177.894 176.000 -1.033 0.000 0.963 107 Q CA 1.135 56.566 55.803 -0.620 0.000 0.866 107 Q CB -0.425 27.930 28.738 -0.638 0.000 0.931 107 Q HN 0.581 nan 8.270 nan 0.000 0.452 108 V N 0.752 120.182 119.914 -0.806 0.000 2.255 108 V HA -0.351 3.819 4.120 0.083 0.000 0.247 108 V C 2.544 178.346 176.094 -0.487 0.000 1.051 108 V CA 3.437 65.308 62.300 -0.716 0.000 1.018 108 V CB -1.472 30.042 31.823 -0.515 0.000 0.641 108 V HN 0.371 nan 8.190 nan 0.000 0.445 109 M N 0.026 119.375 119.600 -0.419 0.000 2.117 109 M HA 0.333 4.863 4.480 0.083 0.000 0.262 109 M C 1.938 178.006 176.300 -0.386 0.000 1.065 109 M CA 2.213 57.305 55.300 -0.347 0.000 1.114 109 M CB -1.828 30.562 32.600 -0.350 0.000 1.361 109 M HN 1.241 nan 8.290 nan 0.000 0.408 118 S N -1.117 114.720 115.700 0.229 0.000 2.672 118 S HA 0.640 5.160 4.470 0.083 0.000 0.271 118 S C 0.626 175.423 174.600 0.329 0.000 1.171 118 S CA 0.254 58.578 58.200 0.206 0.000 0.817 118 S CB 1.428 64.720 63.200 0.153 0.000 1.150 118 S HN 1.143 nan 8.310 nan 0.000 0.478 119 E N 0.523 120.887 120.200 0.273 0.000 2.204 119 E HA -0.074 4.325 4.350 0.083 0.000 0.195 119 E C 1.393 178.293 176.600 0.500 0.000 0.990 119 E CA 1.547 58.179 56.400 0.386 0.000 0.821 119 E CB -0.126 29.710 29.700 0.227 0.000 0.750 119 E HN 0.545 nan 8.360 nan 0.000 0.477 120 E N -0.468 119.897 120.200 0.275 0.000 2.216 120 E HA 0.128 4.528 4.350 0.083 0.000 0.192 120 E C 0.999 177.590 176.600 -0.015 0.000 0.988 120 E CA 0.969 57.439 56.400 0.117 0.000 0.834 120 E CB 0.401 30.138 29.700 0.062 0.000 0.772 120 E HN 0.298 nan 8.360 nan 0.000 0.479 121 G N -0.556 108.318 108.800 0.123 0.000 2.373 121 G HA2 0.093 4.103 3.960 0.083 0.000 0.250 121 G HA3 0.093 4.103 3.960 0.083 0.000 0.250 121 G C -1.629 173.413 174.900 0.236 0.000 1.304 121 G CA -0.194 44.913 45.100 0.011 0.000 0.948 121 G HN 0.103 nan 8.290 nan 0.000 0.474 122 V N 0.871 120.921 119.914 0.227 0.000 2.789 122 V HA 0.832 5.002 4.120 0.083 0.000 0.311 122 V C 0.051 176.306 176.094 0.268 0.000 1.073 122 V CA 0.550 63.021 62.300 0.286 0.000 0.921 122 V CB 1.936 33.978 31.823 0.364 0.000 1.009 122 V HN 1.799 nan 8.190 nan 0.000 0.426 123 T N 3.666 118.343 114.554 0.206 0.000 2.888 123 T HA 0.877 5.277 4.350 0.083 0.000 0.284 123 T C -0.768 174.053 174.700 0.202 0.000 1.017 123 T CA -0.478 61.678 62.100 0.095 0.000 1.022 123 T CB 1.506 70.373 68.868 -0.002 0.000 1.013 123 T HN 1.150 nan 8.240 nan 0.000 0.465 124 F N -2.439 117.544 119.950 0.054 0.000 2.686 124 F HA 0.873 5.449 4.527 0.083 0.000 0.311 124 F C -0.679 175.153 175.800 0.053 0.000 1.128 124 F CA -1.569 56.469 58.000 0.064 0.000 0.946 124 F CB 0.608 39.668 39.000 0.100 0.000 1.336 124 F HN 0.827 nan 8.300 nan 0.000 0.457 125 K N 0.916 121.444 120.400 0.213 0.000 2.159 125 K HA 0.727 5.097 4.320 0.083 0.000 0.266 125 K C 0.094 176.842 176.600 0.247 0.000 0.975 125 K CA -0.389 55.965 56.287 0.111 0.000 0.865 125 K CB 1.180 33.728 32.500 0.079 0.000 1.087 125 K HN 1.096 nan 8.250 nan 0.000 0.446 136 S N 1.860 117.079 115.700 -0.802 0.000 2.625 136 S HA 0.772 5.292 4.470 0.083 0.000 0.271 136 S C -2.707 171.229 174.600 -1.107 0.000 1.161 136 S CA -1.053 56.616 58.200 -0.885 0.000 0.820 136 S CB 2.015 64.944 63.200 -0.451 0.000 1.137 136 S HN 0.366 nan 8.310 nan 0.000 0.470 137 P HA -0.111 nan 4.420 nan 0.000 0.215 137 P C 0.972 178.118 177.300 -0.256 0.000 1.157 137 P CA 1.608 64.485 63.100 -0.371 0.000 0.874 137 P CB -0.012 31.571 31.700 -0.194 0.000 0.790 138 E N -1.114 118.948 120.200 -0.231 0.000 2.047 138 E HA -0.182 4.218 4.350 0.083 0.000 0.191 138 E C 2.176 178.693 176.600 -0.139 0.000 0.987 138 E CA 1.048 57.368 56.400 -0.134 0.000 0.799 138 E CB -0.567 29.068 29.700 -0.109 0.000 0.752 138 E HN -0.004 nan 8.360 nan 0.000 0.449 139 R N 0.334 120.713 120.500 -0.202 0.000 2.092 139 R HA 0.018 4.408 4.340 0.083 0.000 0.231 139 R C 2.291 178.499 176.300 -0.154 0.000 1.119 139 R CA 1.621 57.621 56.100 -0.166 0.000 0.970 139 R CB -0.854 29.337 30.300 -0.182 0.000 0.864 139 R HN 0.148 nan 8.270 nan 0.000 0.440 140 S N -0.269 115.277 115.700 -0.256 0.000 2.356 140 S HA -0.040 4.480 4.470 0.083 0.000 0.223 140 S C 1.822 176.418 174.600 -0.007 0.000 1.032 140 S CA 1.192 59.309 58.200 -0.139 0.000 1.005 140 S CB -0.220 62.853 63.200 -0.211 0.000 0.867 140 S HN 0.294 nan 8.310 nan 0.000 0.449 141 I N 2.058 122.633 120.570 0.008 0.000 2.226 141 I HA -0.101 4.118 4.170 0.083 0.000 0.245 141 I C 2.549 178.718 176.117 0.088 0.000 1.100 141 I CA 1.430 62.785 61.300 0.093 0.000 1.374 141 I CB -1.587 36.486 38.000 0.122 0.000 1.057 141 I HN 0.550 nan 8.210 nan 0.000 0.413 142 E N 1.232 121.454 120.200 0.036 0.000 2.051 142 E HA -0.218 4.182 4.350 0.083 0.000 0.192 142 E C 2.422 179.070 176.600 0.081 0.000 0.991 142 E CA 1.310 57.743 56.400 0.056 0.000 0.799 142 E CB -0.041 29.661 29.700 0.004 0.000 0.748 142 E HN 0.427 nan 8.360 nan 0.000 0.449 143 I N 0.938 121.529 120.570 0.035 0.000 2.163 143 I HA -0.321 3.898 4.170 0.083 0.000 0.243 143 I C 2.659 178.801 176.117 0.042 0.000 1.085 143 I CA 1.391 62.705 61.300 0.024 0.000 1.347 143 I CB -0.280 37.728 38.000 0.013 0.000 1.044 143 I HN 0.215 nan 8.210 nan 0.000 0.408 144 Q N -0.552 119.292 119.800 0.073 0.000 2.124 144 Q HA -0.287 4.103 4.340 0.083 0.000 0.202 144 Q C 2.125 178.183 176.000 0.098 0.000 0.977 144 Q CA 1.822 57.677 55.803 0.087 0.000 0.850 144 Q CB -0.342 28.466 28.738 0.117 0.000 0.901 144 Q HN 0.577 nan 8.270 nan 0.000 0.429 145 H N 0.810 119.898 119.070 0.030 0.000 2.321 145 H HA -0.079 4.527 4.556 0.084 0.000 0.300 145 H C 1.791 177.120 175.328 0.002 0.000 1.087 145 H CA 1.537 57.588 56.048 0.005 0.000 1.319 145 H CB -0.209 29.538 29.762 -0.026 0.000 1.379 145 H HN 0.117 nan 8.280 nan 0.000 0.501 146 L N -0.179 120.948 121.223 -0.160 0.000 2.083 146 L HA -0.159 4.231 4.340 0.083 0.000 0.209 146 L C 2.425 179.197 176.870 -0.164 0.000 1.083 146 L CA 0.955 55.672 54.840 -0.204 0.000 0.752 146 L CB -0.323 41.692 42.059 -0.074 0.000 0.899 146 L HN 0.332 nan 8.230 nan 0.000 0.433 147 L N -0.544 120.624 121.223 -0.091 0.000 2.217 147 L HA -0.010 4.380 4.340 0.083 0.000 0.211 147 L C 1.501 178.363 176.870 -0.014 0.000 1.107 147 L CA 0.800 55.609 54.840 -0.052 0.000 0.783 147 L CB -0.649 41.398 42.059 -0.020 0.000 0.919 147 L HN 0.512 nan 8.230 nan 0.000 0.442 148 G N 0.236 109.016 108.800 -0.034 0.000 2.142 148 G HA2 -0.279 3.731 3.960 0.083 0.000 0.225 148 G HA3 -0.279 3.731 3.960 0.083 0.000 0.225 148 G C 0.342 175.350 174.900 0.180 0.000 1.015 148 G CA 0.335 45.462 45.100 0.045 0.000 0.716 148 G HN 0.321 nan 8.290 nan 0.000 0.508 149 S N -0.342 115.434 115.700 0.127 0.000 2.558 149 S HA 0.216 4.736 4.470 0.083 0.000 0.293 149 S C 1.481 176.187 174.600 0.176 0.000 1.292 149 S CA 0.820 59.106 58.200 0.142 0.000 1.063 149 S CB 0.386 63.640 63.200 0.089 0.000 0.831 149 S HN 0.315 nan 8.310 nan 0.000 0.499 150 D N 3.174 123.686 120.400 0.186 0.000 2.183 150 D HA 0.104 4.794 4.640 0.083 0.000 0.205 150 D C 0.269 176.629 176.300 0.101 0.000 0.962 150 D CA 1.010 55.104 54.000 0.157 0.000 0.849 150 D CB 0.161 41.066 40.800 0.174 0.000 0.978 150 D HN 0.521 nan 8.370 nan 0.000 0.488 151 I N 2.026 122.595 120.570 -0.002 0.000 2.382 151 I HA 0.168 4.388 4.170 0.083 0.000 0.285 151 I C -0.554 175.475 176.117 -0.146 0.000 1.007 151 I CA -0.634 60.559 61.300 -0.177 0.000 1.142 151 I CB 2.428 40.142 38.000 -0.478 0.000 1.289 151 I HN -0.358 nan 8.210 nan 0.000 0.453 152 V N 6.683 126.557 119.914 -0.067 0.000 2.439 152 V HA 0.400 4.570 4.120 0.083 0.000 0.282 152 V C 0.363 176.433 176.094 -0.039 0.000 1.039 152 V CA -0.567 61.746 62.300 0.021 0.000 0.913 152 V CB 1.594 33.540 31.823 0.206 0.000 0.983 152 V HN 0.576 nan 8.190 nan 0.000 0.460 153 M N 3.655 123.262 119.600 0.012 0.000 2.209 153 M HA 0.501 5.031 4.480 0.083 0.000 0.355 153 M C 0.388 176.733 176.300 0.075 0.000 1.171 153 M CA -0.497 54.822 55.300 0.032 0.000 1.069 153 M CB 1.123 33.755 32.600 0.054 0.000 1.622 153 M HN 0.746 nan 8.290 nan 0.000 0.459 154 A N 3.227 126.071 122.820 0.039 0.000 2.520 154 A HA 0.174 4.543 4.320 0.083 0.000 0.235 154 A C -0.470 177.221 177.584 0.179 0.000 1.065 154 A CA -0.101 51.998 52.037 0.102 0.000 0.764 154 A CB -0.099 18.899 19.000 -0.003 0.000 1.002 154 A HN 0.740 nan 8.150 nan 0.000 0.502 155 F N 2.732 122.734 119.950 0.087 0.000 2.445 155 F HA 0.379 4.955 4.527 0.082 0.000 0.359 155 F C 0.241 176.210 175.800 0.281 0.000 1.101 155 F CA -0.295 57.774 58.000 0.116 0.000 1.177 155 F CB 0.533 39.539 39.000 0.009 0.000 1.110 155 F HN 0.744 nan 8.300 nan 0.000 0.522 156 D N 3.818 124.120 120.400 -0.164 0.000 2.467 156 D HA 0.228 4.918 4.640 0.083 0.000 0.245 156 D C -1.378 174.845 176.300 -0.127 0.000 1.038 156 D CA -0.834 53.157 54.000 -0.015 0.000 1.038 156 D CB 1.310 42.079 40.800 -0.051 0.000 1.278 156 D HN 0.596 nan 8.370 nan 0.000 0.564 157 E N -0.661 119.461 120.200 -0.129 0.000 2.113 157 E HA 0.481 4.881 4.350 0.083 0.000 0.273 157 E C -0.350 176.178 176.600 -0.120 0.000 0.924 157 E CA -0.867 55.432 56.400 -0.168 0.000 0.764 157 E CB 0.761 30.227 29.700 -0.390 0.000 1.104 157 E HN 0.746 nan 8.360 nan 0.000 0.406 158 C N 3.721 122.973 119.300 -0.081 0.000 2.596 158 C HA 0.245 4.755 4.460 0.083 0.000 0.414 158 C C 0.765 175.734 174.990 -0.035 0.000 1.396 158 C CA 0.166 59.162 59.018 -0.037 0.000 1.698 158 C CB -0.533 27.174 27.740 -0.055 0.000 2.572 158 C HN 0.603 nan 8.230 nan 0.000 0.604 159 T N 7.351 121.904 114.554 -0.002 0.000 2.770 159 T HA 0.547 4.946 4.350 0.083 0.000 0.297 159 T C -2.077 172.651 174.700 0.046 0.000 0.997 159 T CA -0.247 61.862 62.100 0.015 0.000 0.949 159 T CB 0.779 69.666 68.868 0.031 0.000 0.941 159 T HN 0.767 nan 8.240 nan 0.000 0.457 160 P HA 0.232 nan 4.420 nan 0.000 0.272 160 P C -1.240 176.124 177.300 0.107 0.000 1.240 160 P CA -0.590 62.544 63.100 0.057 0.000 0.791 160 P CB 0.479 32.185 31.700 0.010 0.000 0.978 161 Y N 1.843 122.142 120.300 -0.000 0.000 2.335 161 Y HA 0.467 5.067 4.550 0.083 0.000 0.338 161 Y C -2.167 173.733 175.900 -0.001 0.000 0.977 161 Y CA -2.278 55.819 58.100 -0.005 0.000 1.114 161 Y CB 0.733 39.185 38.460 -0.014 0.000 1.182 161 Y HN 0.327 nan 8.280 nan 0.000 0.463 162 P HA 0.662 nan 4.420 nan 0.000 0.278 162 P C -1.754 175.406 177.300 -0.233 0.000 1.266 162 P CA -0.594 61.993 63.100 -0.855 0.000 0.807 162 P CB 1.606 32.851 31.700 -0.758 0.000 1.094 163 A N 0.282 123.064 122.820 -0.062 0.000 2.486 163 A HA 0.627 4.996 4.320 0.083 0.000 0.300 163 A C 0.086 177.779 177.584 0.183 0.000 1.048 163 A CA -0.510 51.566 52.037 0.066 0.000 0.696 163 A CB 0.994 20.061 19.000 0.112 0.000 1.278 163 A HN 0.673 nan 8.150 nan 0.000 0.405 164 T N 0.092 114.703 114.554 0.093 0.000 2.868 164 T HA 0.426 4.825 4.350 0.083 0.000 0.292 164 T C -1.850 172.850 174.700 0.001 0.000 1.028 164 T CA -1.087 61.050 62.100 0.060 0.000 1.059 164 T CB 0.634 69.496 68.868 -0.011 0.000 0.991 164 T HN 0.247 nan 8.240 nan 0.000 0.531 165 P HA -0.138 nan 4.420 nan 0.000 0.216 165 P C 1.927 179.093 177.300 -0.223 0.000 1.150 165 P CA 1.214 63.995 63.100 -0.531 0.000 0.843 165 P CB -0.053 31.270 31.700 -0.627 0.000 0.787 166 S N -0.936 114.680 115.700 -0.139 0.000 2.355 166 S HA -0.204 4.316 4.470 0.083 0.000 0.222 166 S C 2.303 176.870 174.600 -0.055 0.000 1.031 166 S CA 1.767 59.914 58.200 -0.089 0.000 0.993 166 S CB -0.752 62.407 63.200 -0.069 0.000 0.859 166 S HN 0.000 nan 8.310 nan 0.000 0.453 167 R N 0.788 121.269 120.500 -0.032 0.000 2.075 167 R HA 0.360 4.750 4.340 0.083 0.000 0.232 167 R C 2.600 178.904 176.300 0.007 0.000 1.126 167 R CA 1.776 57.867 56.100 -0.014 0.000 0.963 167 R CB -1.764 28.534 30.300 -0.004 0.000 0.858 167 R HN 0.681 nan 8.270 nan 0.000 0.435 168 A N 0.800 123.653 122.820 0.055 0.000 1.930 168 A HA 0.264 4.634 4.320 0.083 0.000 0.217 168 A C 2.792 180.406 177.584 0.051 0.000 1.175 168 A CA 1.774 53.876 52.037 0.109 0.000 0.627 168 A CB -0.742 18.446 19.000 0.313 0.000 0.815 168 A HN 0.882 nan 8.150 nan 0.000 0.443 169 A N -0.579 122.244 122.820 0.006 0.000 1.873 169 A HA -0.055 4.315 4.320 0.083 0.000 0.215 169 A C 2.456 180.017 177.584 -0.037 0.000 1.186 169 A CA 2.012 54.038 52.037 -0.019 0.000 0.616 169 A CB -0.928 18.042 19.000 -0.049 0.000 0.823 169 A HN 0.435 nan 8.150 nan 0.000 0.442 170 S N -0.467 115.205 115.700 -0.047 0.000 2.370 170 S HA -0.154 4.365 4.470 0.083 0.000 0.226 170 S C 2.350 176.890 174.600 -0.099 0.000 1.033 170 S CA 1.597 59.758 58.200 -0.066 0.000 1.011 170 S CB -0.360 62.804 63.200 -0.059 0.000 0.852 170 S HN 0.676 nan 8.310 nan 0.000 0.457 171 S N 0.883 116.529 115.700 -0.091 0.000 2.387 171 S HA -0.014 4.506 4.470 0.083 0.000 0.226 171 S C 1.949 176.462 174.600 -0.146 0.000 1.026 171 S CA 0.924 59.042 58.200 -0.137 0.000 0.972 171 S CB -0.345 62.799 63.200 -0.092 0.000 0.814 171 S HN 0.420 nan 8.310 nan 0.000 0.477 172 M N 1.380 120.934 119.600 -0.078 0.000 2.117 172 M HA -0.099 4.431 4.480 0.083 0.000 0.262 172 M C 1.699 177.951 176.300 -0.080 0.000 1.065 172 M CA 1.884 57.148 55.300 -0.058 0.000 1.114 172 M CB -1.002 31.594 32.600 -0.007 0.000 1.361 172 M HN 0.375 nan 8.290 nan 0.000 0.408 173 E N -0.317 119.834 120.200 -0.083 0.000 2.072 173 E HA -0.225 4.175 4.350 0.083 0.000 0.191 173 E C 2.147 178.669 176.600 -0.130 0.000 0.985 173 E CA 1.440 57.795 56.400 -0.076 0.000 0.801 173 E CB -0.274 29.391 29.700 -0.058 0.000 0.750 173 E HN 0.520 nan 8.360 nan 0.000 0.452 174 R N 0.670 121.031 120.500 -0.233 0.000 2.081 174 R HA -0.120 4.269 4.340 0.083 0.000 0.235 174 R C 2.257 178.233 176.300 -0.540 0.000 1.131 174 R CA 1.725 57.553 56.100 -0.453 0.000 0.960 174 R CB -0.128 29.793 30.300 -0.631 0.000 0.856 174 R HN -0.012 nan 8.270 nan 0.000 0.436 175 S N 0.304 115.784 115.700 -0.366 0.000 2.400 175 S HA -0.113 4.407 4.470 0.083 0.000 0.232 175 S C 1.818 176.420 174.600 0.004 0.000 1.025 175 S CA 1.330 59.428 58.200 -0.170 0.000 0.993 175 S CB -0.058 63.073 63.200 -0.115 0.000 0.808 175 S HN 0.308 nan 8.310 nan 0.000 0.478 176 M N 1.040 120.635 119.600 -0.008 0.000 2.200 176 M HA 0.050 4.580 4.480 0.083 0.000 0.265 176 M C 2.021 178.396 176.300 0.125 0.000 1.066 176 M CA 1.207 56.549 55.300 0.071 0.000 1.127 176 M CB -1.187 31.445 32.600 0.053 0.000 1.379 176 M HN 0.251 nan 8.290 nan 0.000 0.420 177 R N -0.888 119.666 120.500 0.090 0.000 2.091 177 R HA -0.191 4.199 4.340 0.083 0.000 0.238 177 R C 2.060 178.571 176.300 0.351 0.000 1.136 177 R CA 1.453 57.656 56.100 0.172 0.000 0.959 177 R CB -0.304 30.071 30.300 0.125 0.000 0.856 177 R HN 0.384 nan 8.270 nan 0.000 0.437 178 W N 0.365 121.730 121.300 0.108 0.000 2.425 178 W HA 0.086 4.795 4.660 0.082 0.000 0.277 178 W C 2.308 178.924 176.519 0.162 0.000 1.231 178 W CA 0.346 57.780 57.345 0.147 0.000 1.248 178 W CB -0.761 28.803 29.460 0.173 0.000 1.117 178 W HN 0.176 nan 8.180 nan 0.000 0.568 179 A N 0.308 123.347 122.820 0.365 0.000 1.898 179 A HA -0.198 4.172 4.320 0.083 0.000 0.216 179 A C 2.046 179.856 177.584 0.377 0.000 1.181 179 A CA 2.129 54.369 52.037 0.338 0.000 0.620 179 A CB -0.578 18.582 19.000 0.266 0.000 0.819 179 A HN 0.093 nan 8.150 nan 0.000 0.442 180 K N 0.244 120.813 120.400 0.282 0.000 2.057 180 K HA -0.059 4.311 4.320 0.083 0.000 0.206 180 K C 2.051 178.751 176.600 0.165 0.000 1.050 180 K CA 1.615 58.017 56.287 0.191 0.000 0.935 180 K CB -0.359 32.229 32.500 0.147 0.000 0.715 180 K HN 0.442 nan 8.250 nan 0.000 0.439 181 R N -0.201 120.415 120.500 0.193 0.000 2.096 181 R HA -0.030 4.360 4.340 0.083 0.000 0.235 181 R C 2.373 178.753 176.300 0.132 0.000 1.127 181 R CA 1.598 57.782 56.100 0.141 0.000 0.968 181 R CB -0.264 30.110 30.300 0.125 0.000 0.861 181 R HN 0.146 nan 8.270 nan 0.000 0.440 182 S N 0.405 116.218 115.700 0.189 0.000 2.368 182 S HA -0.145 4.374 4.470 0.083 0.000 0.224 182 S C 1.777 176.496 174.600 0.198 0.000 1.029 182 S CA 1.260 59.577 58.200 0.195 0.000 0.988 182 S CB -0.181 63.165 63.200 0.244 0.000 0.838 182 S HN 0.222 nan 8.310 nan 0.000 0.462 183 R N 1.892 122.502 120.500 0.184 0.000 2.094 183 R HA -0.135 4.255 4.340 0.083 0.000 0.239 183 R C 1.460 177.822 176.300 0.103 0.000 1.137 183 R CA 2.077 58.215 56.100 0.063 0.000 0.943 183 R CB -0.705 29.537 30.300 -0.097 0.000 0.850 183 R HN 0.219 nan 8.270 nan 0.000 0.433 184 D N -0.270 120.182 120.400 0.087 0.000 2.149 184 D HA -0.037 4.652 4.640 0.083 0.000 0.201 184 D C 1.706 178.051 176.300 0.075 0.000 0.972 184 D CA 1.513 55.554 54.000 0.068 0.000 0.835 184 D CB -0.352 40.478 40.800 0.051 0.000 0.966 184 D HN 0.410 nan 8.370 nan 0.000 0.476 185 A N 0.390 123.263 122.820 0.089 0.000 1.902 185 A HA -0.169 4.201 4.320 0.083 0.000 0.217 185 A C 2.108 179.745 177.584 0.088 0.000 1.181 185 A CA 0.991 53.067 52.037 0.065 0.000 0.623 185 A CB -1.007 18.027 19.000 0.057 0.000 0.818 185 A HN 0.260 nan 8.150 nan 0.000 0.443 186 F N 1.245 121.193 119.950 -0.004 0.000 2.102 186 F HA -0.177 4.399 4.527 0.082 0.000 0.298 186 F C 1.677 177.459 175.800 -0.029 0.000 1.105 186 F CA 2.123 60.118 58.000 -0.009 0.000 1.239 186 F CB -0.146 38.869 39.000 0.026 0.000 0.991 186 F HN 0.229 nan 8.300 nan 0.000 0.474 187 D N -0.468 120.060 120.400 0.213 0.000 2.219 187 D HA -0.109 4.581 4.640 0.083 0.000 0.205 187 D C 2.191 178.476 176.300 -0.025 0.000 0.970 187 D CA 1.268 55.322 54.000 0.090 0.000 0.851 187 D CB -0.257 40.603 40.800 0.100 0.000 0.943 187 D HN 0.234 nan 8.370 nan 0.000 0.488 188 S N -0.276 115.406 115.700 -0.030 0.000 2.603 188 S HA 0.032 4.552 4.470 0.083 0.000 0.220 188 S C 0.967 175.503 174.600 -0.107 0.000 0.967 188 S CA -0.167 58.001 58.200 -0.053 0.000 0.920 188 S CB 0.466 63.646 63.200 -0.033 0.000 0.773 188 S HN 0.115 nan 8.310 nan 0.000 0.529 189 R N 1.396 121.791 120.500 -0.175 0.000 2.287 189 R HA 0.376 4.765 4.340 0.083 0.000 0.316 189 R C 1.203 177.347 176.300 -0.260 0.000 1.050 189 R CA -0.041 55.907 56.100 -0.253 0.000 0.983 189 R CB 0.110 30.183 30.300 -0.379 0.000 1.140 189 R HN 0.156 nan 8.270 nan 0.000 0.528 190 K N 2.396 122.691 120.400 -0.174 0.000 2.032 190 K HA -0.217 4.153 4.320 0.083 0.000 0.209 190 K C 1.987 178.504 176.600 -0.138 0.000 1.048 190 K CA 2.204 58.412 56.287 -0.132 0.000 0.927 190 K CB -1.143 31.308 32.500 -0.081 0.000 0.712 190 K HN 0.761 nan 8.250 nan 0.000 0.441 191 E N 0.637 120.761 120.200 -0.127 0.000 2.085 191 E HA -0.278 4.121 4.350 0.083 0.000 0.194 191 E C 2.077 178.620 176.600 -0.095 0.000 0.994 191 E CA 1.744 58.102 56.400 -0.069 0.000 0.801 191 E CB -0.631 29.072 29.700 0.005 0.000 0.743 191 E HN 0.844 nan 8.360 nan 0.000 0.453 192 Q N -0.792 118.879 119.800 -0.216 0.000 2.046 192 Q HA 0.008 4.397 4.340 0.083 0.000 0.200 192 Q C 2.539 178.212 176.000 -0.545 0.000 0.975 192 Q CA 1.446 57.050 55.803 -0.331 0.000 0.836 192 Q CB -0.301 28.154 28.738 -0.472 0.000 0.896 192 Q HN 0.548 nan 8.270 nan 0.000 0.428 193 A N 0.790 123.252 122.820 -0.597 0.000 1.940 193 A HA -0.229 4.141 4.320 0.083 0.000 0.219 193 A C 1.684 179.220 177.584 -0.080 0.000 1.176 193 A CA 1.810 53.616 52.037 -0.385 0.000 0.631 193 A CB -0.460 18.424 19.000 -0.194 0.000 0.814 193 A HN 0.545 nan 8.150 nan 0.000 0.446 194 E N -0.849 119.307 120.200 -0.075 0.000 2.371 194 E HA -0.013 4.387 4.350 0.083 0.000 0.194 194 E C 0.946 177.566 176.600 0.034 0.000 1.012 194 E CA 0.563 56.963 56.400 0.001 0.000 0.860 194 E CB 0.059 29.753 29.700 -0.009 0.000 0.811 194 E HN 0.584 nan 8.360 nan 0.000 0.502 195 N N -0.467 118.248 118.700 0.024 0.000 2.257 195 N HA 0.142 4.931 4.740 0.083 0.000 0.200 195 N C -0.069 175.506 175.510 0.109 0.000 1.163 195 N CA 0.161 53.245 53.050 0.058 0.000 0.891 195 N CB 1.270 39.776 38.487 0.031 0.000 1.067 195 N HN -0.038 nan 8.380 nan 0.000 0.497 196 A N 0.472 123.379 122.820 0.145 0.000 2.344 196 A HA 0.879 5.249 4.320 0.083 0.000 0.307 196 A C -0.798 177.021 177.584 0.393 0.000 1.151 196 A CA -0.469 51.718 52.037 0.250 0.000 0.842 196 A CB 1.373 20.535 19.000 0.270 0.000 1.350 196 A HN 0.090 nan 8.150 nan 0.000 0.459 197 A N -0.560 122.433 122.820 0.287 0.000 2.354 197 A HA 0.744 5.114 4.320 0.083 0.000 0.321 197 A C -1.292 176.200 177.584 -0.153 0.000 1.125 197 A CA -0.447 51.612 52.037 0.036 0.000 0.799 197 A CB 1.200 20.080 19.000 -0.201 0.000 1.293 197 A HN 1.487 nan 8.150 nan 0.000 0.452 198 L N 1.248 122.219 121.223 -0.419 0.000 2.356 198 L HA 0.778 5.168 4.340 0.083 0.000 0.277 198 L C -1.849 175.061 176.870 0.068 0.000 0.996 198 L CA -0.309 54.270 54.840 -0.435 0.000 0.822 198 L CB 1.158 42.613 42.059 -1.007 0.000 1.256 198 L HN 0.523 nan 8.230 nan 0.000 0.413 199 F N 2.645 122.445 119.950 -0.249 0.000 2.443 199 F HA 0.755 5.333 4.527 0.084 0.000 0.335 199 F C 0.934 176.389 175.800 -0.575 0.000 1.104 199 F CA -1.118 56.682 58.000 -0.334 0.000 1.013 199 F CB 1.862 40.737 39.000 -0.209 0.000 1.136 199 F HN 0.560 nan 8.300 nan 0.000 0.470 200 G N 2.604 110.803 108.800 -1.002 0.000 2.451 200 G HA2 0.639 4.649 3.960 0.083 0.000 0.303 200 G HA3 0.639 4.649 3.960 0.083 0.000 0.303 200 G C -0.977 173.628 174.900 -0.492 0.000 1.166 200 G CA -0.603 43.727 45.100 -1.282 0.000 0.884 200 G HN 0.521 nan 8.290 nan 0.000 0.514 201 I N 0.595 120.971 120.570 -0.323 0.000 2.410 201 I HA 0.219 4.439 4.170 0.083 0.000 0.286 201 I C 0.193 176.250 176.117 -0.100 0.000 1.009 201 I CA -0.511 60.693 61.300 -0.159 0.000 1.111 201 I CB 1.957 39.881 38.000 -0.126 0.000 1.262 201 I HN 0.414 nan 8.210 nan 0.000 0.443 202 Q N 5.997 125.760 119.800 -0.062 0.000 2.313 202 Q HA 0.178 4.568 4.340 0.083 0.000 0.266 202 Q C -0.707 175.271 176.000 -0.037 0.000 0.989 202 Q CA -0.120 55.664 55.803 -0.031 0.000 0.890 202 Q CB 1.023 29.747 28.738 -0.024 0.000 1.200 202 Q HN 0.528 nan 8.270 nan 0.000 0.396 203 Q N 1.326 121.114 119.800 -0.020 0.000 2.823 203 Q HA 0.538 4.928 4.340 0.083 0.000 0.230 203 Q C 0.257 176.273 176.000 0.028 0.000 1.026 203 Q CA 0.084 55.882 55.803 -0.008 0.000 0.940 203 Q CB 1.554 30.278 28.738 -0.023 0.000 1.382 203 Q HN 0.975 nan 8.270 nan 0.000 0.502 204 G N -0.384 108.448 108.800 0.053 0.000 2.183 204 G HA2 -0.203 3.806 3.960 0.083 0.000 0.168 204 G HA3 -0.203 3.806 3.960 0.083 0.000 0.168 204 G C 0.352 175.339 174.900 0.145 0.000 1.008 204 G CA 0.920 46.090 45.100 0.115 0.000 0.677 204 G HN 0.782 nan 8.290 nan 0.000 0.498 205 S N -2.207 113.535 115.700 0.070 0.000 3.762 205 S HA -0.353 4.166 4.470 0.083 0.000 0.627 205 S C 1.794 176.320 174.600 -0.124 0.000 2.389 205 S CA 3.348 61.542 58.200 -0.011 0.000 3.978 205 S CB -1.231 61.985 63.200 0.026 0.000 0.234 205 S HN 2.014 nan 8.310 nan 0.000 0.960 206 V N -0.231 119.420 119.914 -0.438 0.000 3.514 206 V HA 0.542 4.712 4.120 0.083 0.000 0.301 206 V C 0.210 176.161 176.094 -0.238 0.000 1.346 206 V CA 0.270 62.372 62.300 -0.329 0.000 1.156 206 V CB -0.750 30.884 31.823 -0.314 0.000 1.029 206 V HN 0.464 nan 8.190 nan 0.000 0.428 207 F N 1.207 121.264 119.950 0.179 0.000 2.391 207 F HA 0.505 5.082 4.527 0.083 0.000 0.359 207 F C 1.535 177.335 175.800 -0.001 0.000 1.122 207 F CA -1.060 56.985 58.000 0.075 0.000 1.120 207 F CB 1.420 40.438 39.000 0.029 0.000 1.142 207 F HN 0.108 nan 8.300 nan 0.000 0.483 208 E N 2.806 122.924 120.200 -0.137 0.000 2.085 208 E HA -0.264 4.136 4.350 0.083 0.000 0.194 208 E C 1.877 178.377 176.600 -0.166 0.000 0.994 208 E CA 1.816 57.893 56.400 -0.538 0.000 0.801 208 E CB 0.094 29.146 29.700 -1.080 0.000 0.743 208 E HN 0.732 nan 8.360 nan 0.000 0.453 209 N N 1.008 119.661 118.700 -0.079 0.000 2.188 209 N HA -0.198 4.591 4.740 0.083 0.000 0.184 209 N C 2.009 177.523 175.510 0.006 0.000 1.018 209 N CA 1.254 54.278 53.050 -0.042 0.000 0.858 209 N CB -0.672 37.789 38.487 -0.043 0.000 0.989 209 N HN 0.306 nan 8.380 nan 0.000 0.426 210 L N -0.197 121.064 121.223 0.063 0.000 2.109 210 L HA 0.070 4.460 4.340 0.083 0.000 0.207 210 L C 2.753 179.669 176.870 0.076 0.000 1.086 210 L CA 0.607 55.494 54.840 0.078 0.000 0.760 210 L CB -0.269 41.875 42.059 0.141 0.000 0.910 210 L HN 0.064 nan 8.230 nan 0.000 0.437 211 R N 0.130 120.692 120.500 0.104 0.000 2.096 211 R HA -0.186 4.203 4.340 0.083 0.000 0.235 211 R C 2.189 178.523 176.300 0.058 0.000 1.127 211 R CA 1.291 57.453 56.100 0.103 0.000 0.968 211 R CB -0.416 30.010 30.300 0.210 0.000 0.861 211 R HN 0.327 nan 8.270 nan 0.000 0.440 212 Q N 1.259 121.080 119.800 0.034 0.000 2.050 212 Q HA -0.154 4.235 4.340 0.083 0.000 0.202 212 Q C 1.982 177.986 176.000 0.008 0.000 0.980 212 Q CA 1.792 57.601 55.803 0.010 0.000 0.840 212 Q CB -0.113 28.617 28.738 -0.013 0.000 0.898 212 Q HN 0.363 nan 8.270 nan 0.000 0.424 213 Q N -0.725 119.081 119.800 0.011 0.000 2.135 213 Q HA -0.166 4.224 4.340 0.083 0.000 0.204 213 Q C 2.226 178.239 176.000 0.021 0.000 0.981 213 Q CA 1.558 57.368 55.803 0.012 0.000 0.856 213 Q CB -0.308 28.436 28.738 0.009 0.000 0.902 213 Q HN 0.362 nan 8.270 nan 0.000 0.425 214 S N 0.015 115.730 115.700 0.025 0.000 2.368 214 S HA -0.126 4.394 4.470 0.083 0.000 0.224 214 S C 2.008 176.628 174.600 0.033 0.000 1.029 214 S CA 0.974 59.192 58.200 0.030 0.000 0.988 214 S CB -0.220 62.996 63.200 0.026 0.000 0.838 214 S HN 0.457 nan 8.310 nan 0.000 0.462 215 A N 1.582 124.410 122.820 0.012 0.000 1.883 215 A HA -0.150 4.219 4.320 0.083 0.000 0.217 215 A C 1.889 179.470 177.584 -0.006 0.000 1.186 215 A CA 2.090 54.116 52.037 -0.020 0.000 0.624 215 A CB -1.059 17.907 19.000 -0.057 0.000 0.822 215 A HN 0.557 nan 8.150 nan 0.000 0.444 216 D N -0.016 120.388 120.400 0.005 0.000 2.104 216 D HA -0.069 4.620 4.640 0.083 0.000 0.194 216 D C 2.263 178.592 176.300 0.049 0.000 0.994 216 D CA 1.651 55.660 54.000 0.015 0.000 0.830 216 D CB -0.508 40.299 40.800 0.012 0.000 0.959 216 D HN 0.428 nan 8.370 nan 0.000 0.452 217 A N 0.576 123.434 122.820 0.063 0.000 1.877 217 A HA -0.118 4.251 4.320 0.083 0.000 0.216 217 A C 2.414 180.097 177.584 0.165 0.000 1.186 217 A CA 0.964 53.058 52.037 0.094 0.000 0.620 217 A CB -0.799 18.251 19.000 0.083 0.000 0.822 217 A HN 0.210 nan 8.150 nan 0.000 0.443 218 L N -0.842 120.506 121.223 0.209 0.000 2.046 218 L HA -0.178 4.211 4.340 0.083 0.000 0.208 218 L C 3.066 180.219 176.870 0.473 0.000 1.077 218 L CA 1.040 56.127 54.840 0.412 0.000 0.747 218 L CB -0.535 41.753 42.059 0.381 0.000 0.896 218 L HN 0.437 nan 8.230 nan 0.000 0.432 219 A N 0.162 123.129 122.820 0.244 0.000 1.930 219 A HA -0.190 4.180 4.320 0.083 0.000 0.217 219 A C 2.405 180.068 177.584 0.131 0.000 1.175 219 A CA 1.820 53.952 52.037 0.159 0.000 0.627 219 A CB -0.717 18.278 19.000 -0.008 0.000 0.815 219 A HN 0.442 nan 8.150 nan 0.000 0.443 220 E N 0.100 120.362 120.200 0.104 0.000 2.106 220 E HA -0.077 4.322 4.350 0.083 0.000 0.192 220 E C 1.797 178.425 176.600 0.047 0.000 0.984 220 E CA 1.356 57.795 56.400 0.065 0.000 0.806 220 E CB -0.764 28.969 29.700 0.056 0.000 0.750 220 E HN 0.716 nan 8.360 nan 0.000 0.458 221 I N -0.579 120.033 120.570 0.071 0.000 2.286 221 I HA 0.226 4.445 4.170 0.083 0.000 0.245 221 I C 1.463 177.458 176.117 -0.203 0.000 1.104 221 I CA 1.001 62.270 61.300 -0.051 0.000 1.397 221 I CB -0.106 37.883 38.000 -0.019 0.000 1.072 221 I HN 0.482 nan 8.210 nan 0.000 0.417 222 G N 0.982 109.701 108.800 -0.135 0.000 3.307 222 G HA2 -0.173 3.837 3.960 0.083 0.000 0.686 222 G HA3 -0.173 3.837 3.960 0.083 0.000 0.686 222 G C -0.812 173.771 174.900 -0.529 0.000 0.983 222 G CA -0.830 44.194 45.100 -0.126 0.000 0.804 222 G HN 0.060 nan 8.290 nan 0.000 0.531 223 F N 0.433 120.309 119.950 -0.122 0.000 2.640 223 F HA 0.554 5.131 4.527 0.083 0.000 0.324 223 F C 1.035 176.577 175.800 -0.430 0.000 1.077 223 F CA -0.963 56.797 58.000 -0.400 0.000 0.965 223 F CB 1.551 40.123 39.000 -0.714 0.000 1.351 223 F HN 0.336 nan 8.300 nan 0.000 0.487 224 D N 0.232 120.444 120.400 -0.312 0.000 2.323 224 D HA 0.224 4.913 4.640 0.083 0.000 0.209 224 D C 0.579 176.486 176.300 -0.656 0.000 0.973 224 D CA 0.787 54.486 54.000 -0.502 0.000 0.874 224 D CB 0.531 40.781 40.800 -0.916 0.000 0.930 224 D HN 0.595 nan 8.370 nan 0.000 0.521 225 G N -0.597 107.548 108.800 -1.091 0.000 2.601 225 G HA2 0.457 4.466 3.960 0.083 0.000 0.291 225 G HA3 0.457 4.466 3.960 0.083 0.000 0.291 225 G C -2.108 171.936 174.900 -1.428 0.000 1.456 225 G CA -0.762 43.352 45.100 -1.643 0.000 0.804 225 G HN -0.063 nan 8.290 nan 0.000 0.499 226 Y N 0.046 119.999 120.300 -0.578 0.000 2.346 226 Y HA 0.669 5.269 4.550 0.083 0.000 0.332 226 Y C 0.542 176.368 175.900 -0.123 0.000 0.985 226 Y CA -0.601 57.349 58.100 -0.250 0.000 1.112 226 Y CB 2.265 40.648 38.460 -0.128 0.000 1.170 226 Y HN 0.830 nan 8.280 nan 0.000 0.447 227 A N 2.349 125.176 122.820 0.011 0.000 2.304 227 A HA 0.726 5.095 4.320 0.083 0.000 0.301 227 A C -0.823 176.705 177.584 -0.093 0.000 1.132 227 A CA -0.681 51.333 52.037 -0.038 0.000 0.819 227 A CB 0.665 19.580 19.000 -0.142 0.000 1.094 227 A HN 0.536 nan 8.150 nan 0.000 0.492 228 V N 2.727 122.557 119.914 -0.139 0.000 2.334 228 V HA 0.473 4.643 4.120 0.083 0.000 0.267 228 V C 1.084 177.076 176.094 -0.171 0.000 1.040 228 V CA 0.182 62.404 62.300 -0.129 0.000 0.866 228 V CB 0.469 32.222 31.823 -0.115 0.000 1.019 228 V HN 1.079 nan 8.190 nan 0.000 0.468 229 G N 2.769 111.485 108.800 -0.141 0.000 2.528 229 G HA2 0.528 4.538 3.960 0.083 0.000 0.289 229 G HA3 0.528 4.538 3.960 0.083 0.000 0.289 229 G C 0.927 175.770 174.900 -0.095 0.000 1.192 229 G CA 0.103 45.119 45.100 -0.139 0.000 0.921 229 G HN 1.544 nan 8.290 nan 0.000 0.512 230 G N -1.662 107.094 108.800 -0.073 0.000 2.148 230 G HA2 -0.221 3.789 3.960 0.083 0.000 0.254 230 G HA3 -0.221 3.789 3.960 0.083 0.000 0.254 230 G C 0.271 175.141 174.900 -0.050 0.000 0.981 230 G CA 0.677 45.760 45.100 -0.027 0.000 0.670 230 G HN 0.605 nan 8.290 nan 0.000 0.528 231 L N -1.314 119.856 121.223 -0.088 0.000 2.299 231 L HA 0.723 5.112 4.340 0.083 0.000 0.268 231 L C 1.614 178.425 176.870 -0.099 0.000 1.012 231 L CA -0.646 54.127 54.840 -0.112 0.000 0.816 231 L CB 1.482 43.477 42.059 -0.108 0.000 1.355 231 L HN 1.195 nan 8.230 nan 0.000 0.457 232 A N 0.507 123.261 122.820 -0.111 0.000 2.791 232 A HA -0.145 4.225 4.320 0.083 0.000 0.292 232 A C 0.800 178.361 177.584 -0.037 0.000 1.487 232 A CA 0.824 52.817 52.037 -0.074 0.000 0.760 232 A CB -2.265 16.709 19.000 -0.043 0.000 1.031 232 A HN 1.082 nan 8.150 nan 0.000 0.503 233 G N -2.002 106.763 108.800 -0.059 0.000 3.735 233 G HA2 0.576 4.586 3.960 0.083 0.000 0.283 233 G HA3 0.576 4.586 3.960 0.083 0.000 0.283 233 G C 1.357 176.285 174.900 0.047 0.000 1.007 233 G CA 1.320 46.440 45.100 0.034 0.000 0.821 233 G HN 2.251 nan 8.290 nan 0.000 0.505 234 G N 0.888 109.658 108.800 -0.050 0.000 2.192 234 G HA2 -0.236 3.773 3.960 0.083 0.000 0.193 234 G HA3 -0.236 3.773 3.960 0.083 0.000 0.193 234 G C 1.019 175.840 174.900 -0.131 0.000 0.999 234 G CA 0.542 45.652 45.100 0.016 0.000 0.659 234 G HN 0.489 nan 8.290 nan 0.000 0.503 235 E N 1.418 121.268 120.200 -0.583 0.000 2.358 235 E HA 0.370 4.769 4.350 0.083 0.000 0.195 235 E C 1.245 177.681 176.600 -0.273 0.000 1.010 235 E CA 1.370 57.329 56.400 -0.736 0.000 0.856 235 E CB -0.191 28.843 29.700 -1.110 0.000 0.795 235 E HN 2.006 nan 8.360 nan 0.000 0.504 236 G N 1.600 110.278 108.800 -0.203 0.000 2.712 236 G HA2 -0.308 3.702 3.960 0.083 0.000 0.686 236 G HA3 -0.308 3.702 3.960 0.083 0.000 0.686 236 G C 0.146 174.917 174.900 -0.214 0.000 1.321 236 G CA 0.080 45.090 45.100 -0.151 0.000 0.813 236 G HN 0.220 nan 8.290 nan 0.000 0.599 237 Q N -0.377 119.271 119.800 -0.254 0.000 2.096 237 Q HA -0.159 4.231 4.340 0.083 0.000 0.204 237 Q C 2.012 177.698 176.000 -0.523 0.000 0.982 237 Q CA 2.270 57.786 55.803 -0.478 0.000 0.850 237 Q CB -0.101 28.316 28.738 -0.536 0.000 0.901 237 Q HN 0.670 nan 8.270 nan 0.000 0.422 238 D N 0.138 120.365 120.400 -0.289 0.000 2.097 238 D HA -0.181 4.508 4.640 0.083 0.000 0.195 238 D C 1.745 177.988 176.300 -0.094 0.000 0.989 238 D CA 1.404 55.311 54.000 -0.154 0.000 0.827 238 D CB -0.171 40.583 40.800 -0.076 0.000 0.966 238 D HN 0.299 nan 8.370 nan 0.000 0.456 239 E N 0.431 120.560 120.200 -0.118 0.000 2.047 239 E HA -0.119 4.281 4.350 0.083 0.000 0.191 239 E C 2.084 178.607 176.600 -0.128 0.000 0.987 239 E CA 0.707 57.046 56.400 -0.101 0.000 0.799 239 E CB -0.294 29.334 29.700 -0.120 0.000 0.752 239 E HN 0.212 nan 8.360 nan 0.000 0.449 240 M N -0.709 118.788 119.600 -0.172 0.000 2.080 240 M HA -0.168 4.361 4.480 0.083 0.000 0.260 240 M C 1.377 177.696 176.300 0.033 0.000 1.068 240 M CA 1.566 56.794 55.300 -0.120 0.000 1.109 240 M CB -0.157 32.357 32.600 -0.143 0.000 1.342 240 M HN 0.136 nan 8.290 nan 0.000 0.405 241 F N 0.210 120.103 119.950 -0.095 0.000 2.186 241 F HA -0.108 4.468 4.527 0.082 0.000 0.299 241 F C 2.627 178.345 175.800 -0.138 0.000 1.090 241 F CA 1.328 59.278 58.000 -0.084 0.000 1.307 241 F CB -1.333 37.644 39.000 -0.038 0.000 1.019 241 F HN 0.260 nan 8.300 nan 0.000 0.489 242 R N 0.257 120.785 120.500 0.047 0.000 2.091 242 R HA -0.135 4.255 4.340 0.083 0.000 0.238 242 R C 2.098 178.176 176.300 -0.371 0.000 1.136 242 R CA 1.523 57.585 56.100 -0.064 0.000 0.959 242 R CB -0.363 29.935 30.300 -0.005 0.000 0.856 242 R HN 0.129 nan 8.270 nan 0.000 0.437 243 V N 1.044 120.702 119.914 -0.427 0.000 2.453 243 V HA -0.195 3.975 4.120 0.083 0.000 0.247 243 V C 2.267 177.884 176.094 -0.796 0.000 1.048 243 V CA 1.394 63.169 62.300 -0.876 0.000 1.049 243 V CB -0.290 31.286 31.823 -0.412 0.000 0.672 243 V HN 0.342 nan 8.190 nan 0.000 0.457 244 L N -0.277 120.733 121.223 -0.355 0.000 2.131 244 L HA -0.169 4.221 4.340 0.083 0.000 0.210 244 L C 2.360 179.094 176.870 -0.226 0.000 1.092 244 L CA 1.301 56.008 54.840 -0.221 0.000 0.759 244 L CB -0.711 41.309 42.059 -0.064 0.000 0.903 244 L HN 0.343 nan 8.230 nan 0.000 0.435 245 D N 0.398 120.656 120.400 -0.235 0.000 2.133 245 D HA -0.218 4.471 4.640 0.083 0.000 0.195 245 D C 1.886 178.161 176.300 -0.042 0.000 0.997 245 D CA 1.718 55.650 54.000 -0.114 0.000 0.840 245 D CB -0.147 40.622 40.800 -0.052 0.000 0.947 245 D HN 0.476 nan 8.370 nan 0.000 0.452 246 F N -0.480 119.469 119.950 -0.001 0.000 2.619 246 F HA 0.346 4.923 4.527 0.083 0.000 0.293 246 F C 2.110 177.893 175.800 -0.028 0.000 1.119 246 F CA -0.039 57.955 58.000 -0.010 0.000 1.445 246 F CB -0.514 38.486 39.000 0.001 0.000 1.119 246 F HN -0.248 nan 8.300 nan 0.000 0.573 247 S N 0.920 116.622 115.700 0.004 0.000 2.388 247 S HA -0.020 4.500 4.470 0.083 0.000 0.223 247 S C 2.145 176.712 174.600 -0.054 0.000 1.034 247 S CA 1.046 59.278 58.200 0.054 0.000 0.963 247 S CB -0.404 62.763 63.200 -0.055 0.000 0.827 247 S HN 0.245 nan 8.310 nan 0.000 0.481 248 V N 2.772 122.618 119.914 -0.113 0.000 2.407 248 V HA -0.066 4.103 4.120 0.083 0.000 0.248 248 V C -0.966 175.013 176.094 -0.192 0.000 1.055 248 V CA 1.469 63.649 62.300 -0.200 0.000 1.049 248 V CB -1.884 29.844 31.823 -0.159 0.000 0.662 248 V HN 0.318 nan 8.190 nan 0.000 0.455 249 P HA -0.112 nan 4.420 nan 0.000 0.223 249 P C 1.688 178.953 177.300 -0.059 0.000 1.144 249 P CA 1.347 64.421 63.100 -0.044 0.000 0.783 249 P CB -0.137 31.568 31.700 0.008 0.000 0.771 250 M N -1.981 117.578 119.600 -0.069 0.000 2.419 250 M HA -0.003 4.527 4.480 0.083 0.000 0.264 250 M C 0.735 176.949 176.300 -0.144 0.000 1.082 250 M CA 0.768 56.026 55.300 -0.070 0.000 1.119 250 M CB -0.425 32.156 32.600 -0.032 0.000 1.398 250 M HN -0.102 nan 8.290 nan 0.000 0.453 251 L N 0.663 121.747 121.223 -0.232 0.000 2.418 251 L HA 0.272 4.662 4.340 0.083 0.000 0.265 251 L C -2.061 174.648 176.870 -0.269 0.000 1.143 251 L CA -2.214 52.410 54.840 -0.360 0.000 0.809 251 L CB -0.349 41.421 42.059 -0.482 0.000 1.124 251 L HN -0.227 nan 8.230 nan 0.000 0.456 252 P HA -0.055 nan 4.420 nan 0.000 0.262 252 P C -0.108 177.273 177.300 0.136 0.000 1.182 252 P CA 0.264 63.297 63.100 -0.113 0.000 0.761 252 P CB 0.527 32.129 31.700 -0.163 0.000 0.795 253 D N 2.507 122.987 120.400 0.132 0.000 2.178 253 D HA -0.178 4.512 4.640 0.083 0.000 0.202 253 D C 1.034 177.441 176.300 0.179 0.000 0.974 253 D CA 1.114 55.231 54.000 0.195 0.000 0.841 253 D CB -0.033 40.834 40.800 0.111 0.000 0.953 253 D HN 0.382 nan 8.370 nan 0.000 0.478 254 D N -0.810 119.691 120.400 0.167 0.000 2.319 254 D HA -0.017 4.673 4.640 0.083 0.000 0.230 254 D C -0.102 176.411 176.300 0.356 0.000 1.094 254 D CA 0.125 54.242 54.000 0.195 0.000 0.856 254 D CB 0.076 40.954 40.800 0.130 0.000 0.915 254 D HN -0.002 nan 8.370 nan 0.000 0.517 255 K N 0.776 121.358 120.400 0.303 0.000 2.328 255 K HA 0.488 4.858 4.320 0.083 0.000 0.246 255 K C -2.789 173.671 176.600 -0.235 0.000 0.955 255 K CA -2.461 53.951 56.287 0.207 0.000 0.817 255 K CB 1.443 34.119 32.500 0.294 0.000 1.208 255 K HN -0.115 nan 8.250 nan 0.000 0.432 256 P HA 0.073 nan 4.420 nan 0.000 0.269 256 P C -0.808 176.300 177.300 -0.319 0.000 1.209 256 P CA 0.177 62.772 63.100 -0.842 0.000 0.776 256 P CB 0.328 31.609 31.700 -0.699 0.000 0.876 257 H N 1.696 120.670 119.070 -0.160 0.000 2.587 257 H HA 0.293 4.899 4.556 0.083 0.000 0.325 257 H C -0.917 174.391 175.328 -0.034 0.000 1.012 257 H CA -0.369 55.639 56.048 -0.066 0.000 1.213 257 H CB 0.364 30.099 29.762 -0.046 0.000 1.431 257 H HN 0.374 nan 8.280 nan 0.000 0.492 258 Y N 4.288 124.572 120.300 -0.026 0.000 2.334 258 Y HA 0.324 4.924 4.550 0.083 0.000 0.336 258 Y C -1.355 174.461 175.900 -0.139 0.000 0.960 258 Y CA -1.680 56.364 58.100 -0.094 0.000 1.164 258 Y CB 0.768 39.271 38.460 0.071 0.000 1.155 258 Y HN 0.487 nan 8.280 nan 0.000 0.478 259 L N 7.753 128.876 121.223 -0.166 0.000 2.259 259 L HA 0.448 4.838 4.340 0.083 0.000 0.288 259 L C -0.658 176.030 176.870 -0.304 0.000 1.051 259 L CA -0.245 54.451 54.840 -0.239 0.000 0.824 259 L CB 0.243 42.224 42.059 -0.129 0.000 1.206 259 L HN 0.698 nan 8.230 nan 0.000 0.429 260 M N 5.015 124.297 119.600 -0.530 0.000 2.219 260 M HA 0.296 4.826 4.480 0.083 0.000 0.353 260 M C 1.319 177.459 176.300 -0.267 0.000 1.304 260 M CA 0.666 55.630 55.300 -0.560 0.000 1.115 260 M CB 0.598 32.826 32.600 -0.620 0.000 1.664 260 M HN 0.873 nan 8.290 nan 0.000 0.459 261 G N 2.374 111.067 108.800 -0.177 0.000 2.147 261 G HA2 -0.163 3.846 3.960 0.083 0.000 0.244 261 G HA3 -0.163 3.846 3.960 0.083 0.000 0.244 261 G C -0.411 174.485 174.900 -0.006 0.000 1.005 261 G CA -0.213 44.800 45.100 -0.145 0.000 0.713 261 G HN 0.591 nan 8.290 nan 0.000 0.515 262 V N -0.430 119.552 119.914 0.114 0.000 2.588 262 V HA 0.962 5.132 4.120 0.083 0.000 0.304 262 V C 0.705 177.033 176.094 0.390 0.000 1.042 262 V CA 0.473 62.915 62.300 0.235 0.000 0.877 262 V CB 1.396 33.393 31.823 0.289 0.000 0.996 262 V HN 1.608 nan 8.190 nan 0.000 0.425 263 G N 2.688 111.703 108.800 0.358 0.000 2.455 263 G HA2 0.531 4.541 3.960 0.083 0.000 0.223 263 G HA3 0.531 4.541 3.960 0.083 0.000 0.223 263 G C -0.405 174.642 174.900 0.246 0.000 1.226 263 G CA -0.052 45.198 45.100 0.250 0.000 0.948 263 G HN 0.866 nan 8.290 nan 0.000 0.478 264 K N 0.601 121.111 120.400 0.185 0.000 2.414 264 K HA 0.586 4.956 4.320 0.083 0.000 0.272 264 K C -1.002 175.593 176.600 -0.009 0.000 0.993 264 K CA 0.030 56.413 56.287 0.160 0.000 0.964 264 K CB -0.538 32.096 32.500 0.223 0.000 0.925 264 K HN 0.267 nan 8.250 nan 0.000 0.487 265 P HA -0.279 nan 4.420 nan 0.000 0.216 265 P C 0.806 177.975 177.300 -0.218 0.000 1.157 265 P CA 1.762 64.615 63.100 -0.411 0.000 0.880 265 P CB 0.214 31.626 31.700 -0.480 0.000 0.791 266 D N -1.048 119.397 120.400 0.076 0.000 2.178 266 D HA -0.176 4.513 4.640 0.083 0.000 0.201 266 D C 1.276 177.748 176.300 0.286 0.000 0.980 266 D CA 1.173 55.370 54.000 0.330 0.000 0.842 266 D CB -1.169 40.005 40.800 0.622 0.000 0.948 266 D HN 0.153 nan 8.370 nan 0.000 0.472 267 D N 0.853 121.384 120.400 0.219 0.000 2.117 267 D HA -0.051 4.638 4.640 0.083 0.000 0.197 267 D C 2.400 178.830 176.300 0.216 0.000 0.987 267 D CA 0.441 54.614 54.000 0.288 0.000 0.829 267 D CB -0.221 40.694 40.800 0.190 0.000 0.961 267 D HN 0.332 nan 8.370 nan 0.000 0.460 268 I N 0.452 120.975 120.570 -0.077 0.000 2.179 268 I HA -0.235 3.985 4.170 0.083 0.000 0.242 268 I C 2.435 178.437 176.117 -0.192 0.000 1.088 268 I CA 0.647 61.664 61.300 -0.471 0.000 1.357 268 I CB -0.215 37.331 38.000 -0.756 0.000 1.051 268 I HN -0.111 nan 8.210 nan 0.000 0.409 269 V N 1.063 120.909 119.914 -0.113 0.000 2.287 269 V HA -0.248 3.921 4.120 0.083 0.000 0.248 269 V C 2.574 178.738 176.094 0.117 0.000 1.053 269 V CA 2.322 64.641 62.300 0.032 0.000 1.027 269 V CB -1.458 30.303 31.823 -0.104 0.000 0.646 269 V HN 0.592 nan 8.190 nan 0.000 0.447 270 G N -0.775 108.065 108.800 0.066 0.000 2.422 270 G HA2 -0.144 3.866 3.960 0.083 0.000 0.218 270 G HA3 -0.144 3.866 3.960 0.083 0.000 0.218 270 G C 1.730 176.420 174.900 -0.349 0.000 1.140 270 G CA 0.962 45.886 45.100 -0.294 0.000 0.775 270 G HN 0.614 nan 8.290 nan 0.000 0.545 271 A N 0.190 123.014 122.820 0.008 0.000 1.930 271 A HA 0.124 4.493 4.320 0.083 0.000 0.217 271 A C 2.562 180.291 177.584 0.242 0.000 1.175 271 A CA 1.615 53.762 52.037 0.183 0.000 0.627 271 A CB -0.516 18.795 19.000 0.518 0.000 0.815 271 A HN 0.228 nan 8.150 nan 0.000 0.443 272 V N 0.309 120.416 119.914 0.322 0.000 2.407 272 V HA -0.260 3.909 4.120 0.083 0.000 0.248 272 V C 2.263 178.488 176.094 0.218 0.000 1.055 272 V CA 2.167 64.621 62.300 0.256 0.000 1.049 272 V CB -0.858 31.070 31.823 0.175 0.000 0.662 272 V HN 0.636 nan 8.190 nan 0.000 0.455 273 E N -0.191 120.187 120.200 0.298 0.000 2.267 273 E HA -0.191 4.209 4.350 0.083 0.000 0.197 273 E C 1.996 178.651 176.600 0.092 0.000 0.998 273 E CA 0.826 57.384 56.400 0.262 0.000 0.830 273 E CB -0.085 29.667 29.700 0.086 0.000 0.751 273 E HN 0.543 nan 8.360 nan 0.000 0.491 274 R N -1.037 119.482 120.500 0.032 0.000 2.432 274 R HA 0.144 4.534 4.340 0.083 0.000 0.260 274 R C 0.673 177.001 176.300 0.047 0.000 0.935 274 R CA 0.433 56.531 56.100 -0.003 0.000 1.080 274 R CB 1.182 31.429 30.300 -0.089 0.000 1.155 274 R HN 0.173 nan 8.270 nan 0.000 0.531 275 G N 0.961 109.820 108.800 0.099 0.000 2.138 275 G HA2 -0.176 3.834 3.960 0.083 0.000 0.193 275 G HA3 -0.176 3.834 3.960 0.083 0.000 0.193 275 G C -0.008 175.021 174.900 0.215 0.000 0.998 275 G CA -0.637 44.556 45.100 0.156 0.000 0.668 275 G HN 0.077 nan 8.290 nan 0.000 0.516 276 I N 1.245 121.895 120.570 0.134 0.000 2.472 276 I HA 0.326 4.546 4.170 0.083 0.000 0.290 276 I C 0.506 176.628 176.117 0.009 0.000 1.016 276 I CA -0.271 61.055 61.300 0.044 0.000 1.348 276 I CB 1.223 39.166 38.000 -0.096 0.000 1.417 276 I HN 0.037 nan 8.210 nan 0.000 0.521 277 D N 4.648 124.998 120.400 -0.083 0.000 2.454 277 D HA 0.216 4.905 4.640 0.083 0.000 0.219 277 D C 0.258 176.503 176.300 -0.093 0.000 1.081 277 D CA 0.738 54.708 54.000 -0.050 0.000 0.867 277 D CB 1.092 41.836 40.800 -0.093 0.000 1.054 277 D HN 0.401 nan 8.370 nan 0.000 0.500 278 M N 0.118 119.535 119.600 -0.304 0.000 2.433 278 M HA 0.430 4.959 4.480 0.083 0.000 0.290 278 M C -1.589 174.438 176.300 -0.457 0.000 1.173 278 M CA -0.552 54.608 55.300 -0.234 0.000 0.905 278 M CB 3.044 35.518 32.600 -0.209 0.000 1.692 278 M HN -0.304 nan 8.290 nan 0.000 0.462 279 F N 0.084 120.102 119.950 0.114 0.000 2.613 279 F HA 0.591 5.167 4.527 0.082 0.000 0.310 279 F C -0.502 175.223 175.800 -0.125 0.000 1.085 279 F CA -0.629 57.457 58.000 0.143 0.000 0.945 279 F CB 1.948 41.103 39.000 0.258 0.000 1.298 279 F HN 0.680 nan 8.300 nan 0.000 0.455 292 Q N 0.445 120.159 119.800 -0.142 0.000 2.295 292 Q HA 0.828 5.218 4.340 0.083 0.000 0.259 292 Q C -0.017 175.800 176.000 -0.305 0.000 0.976 292 Q CA 0.135 55.788 55.803 -0.250 0.000 0.923 292 Q CB 1.108 29.686 28.738 -0.266 0.000 1.185 292 Q HN 1.645 nan 8.270 nan 0.000 0.410 293 A N 2.566 125.165 122.820 -0.367 0.000 2.318 293 A HA 0.838 5.208 4.320 0.083 0.000 0.324 293 A C -0.845 176.456 177.584 -0.472 0.000 1.170 293 A CA -0.592 51.276 52.037 -0.281 0.000 0.810 293 A CB 0.675 19.524 19.000 -0.252 0.000 1.198 293 A HN 0.731 nan 8.150 nan 0.000 0.484 294 F N 1.689 121.492 119.950 -0.245 0.000 2.443 294 F HA 0.509 5.084 4.527 0.079 0.000 0.353 294 F C 1.385 176.662 175.800 -0.871 0.000 1.101 294 F CA 0.825 58.426 58.000 -0.665 0.000 1.226 294 F CB 1.710 40.112 39.000 -0.996 0.000 1.140 294 F HN 0.659 nan 8.300 nan 0.000 0.557 295 T N -1.621 112.547 114.554 -0.643 0.000 2.883 295 T HA 0.261 4.661 4.350 0.083 0.000 0.296 295 T C 0.062 174.685 174.700 -0.128 0.000 1.117 295 T CA -0.915 60.962 62.100 -0.373 0.000 1.006 295 T CB 0.796 69.582 68.868 -0.136 0.000 1.191 295 T HN 0.593 nan 8.240 nan 0.000 0.508 296 W N 0.234 121.757 121.300 0.371 0.000 2.595 296 W HA 0.141 4.850 4.660 0.082 0.000 0.257 296 W C 1.269 177.876 176.519 0.147 0.000 1.267 296 W CA 0.071 57.663 57.345 0.411 0.000 1.300 296 W CB 0.124 29.775 29.460 0.318 0.000 1.120 296 W HN 0.673 nan 8.180 nan 0.000 0.618 297 D N -0.152 120.351 120.400 0.170 0.000 2.319 297 D HA 0.228 4.918 4.640 0.083 0.000 0.230 297 D C 1.121 177.217 176.300 -0.340 0.000 1.094 297 D CA 1.083 55.050 54.000 -0.056 0.000 0.856 297 D CB 0.045 40.840 40.800 -0.008 0.000 0.915 297 D HN 0.128 nan 8.370 nan 0.000 0.517 298 G N 2.038 110.455 108.800 -0.637 0.000 2.570 298 G HA2 -0.128 3.882 3.960 0.083 0.000 0.686 298 G HA3 -0.128 3.882 3.960 0.083 0.000 0.686 298 G C -3.057 171.475 174.900 -0.613 0.000 1.257 298 G CA -1.170 43.275 45.100 -1.093 0.000 0.846 298 G HN -0.158 nan 8.290 nan 0.000 0.627 299 P HA 0.531 nan 4.420 nan 0.000 0.272 299 P C 0.209 177.306 177.300 -0.340 0.000 1.223 299 P CA -0.151 62.654 63.100 -0.492 0.000 0.784 299 P CB 0.803 32.184 31.700 -0.531 0.000 0.923 300 I N -1.425 118.951 120.570 -0.324 0.000 2.740 300 I HA 0.547 4.766 4.170 0.083 0.000 0.303 300 I C -0.340 175.657 176.117 -0.200 0.000 1.044 300 I CA -1.062 60.122 61.300 -0.194 0.000 1.064 300 I CB 2.172 40.033 38.000 -0.233 0.000 1.249 300 I HN 0.089 nan 8.210 nan 0.000 0.433 301 N N 3.922 122.597 118.700 -0.042 0.000 2.485 301 N HA 0.204 4.994 4.740 0.083 0.000 0.243 301 N C 0.418 175.953 175.510 0.043 0.000 0.987 301 N CA -0.356 52.672 53.050 -0.037 0.000 0.940 301 N CB 1.488 39.973 38.487 -0.003 0.000 1.122 301 N HN 0.845 nan 8.380 nan 0.000 0.509 302 I N 4.386 124.876 120.570 -0.134 0.000 2.567 302 I HA -0.120 4.099 4.170 0.083 0.000 0.257 302 I C 1.943 178.176 176.117 0.193 0.000 1.184 302 I CA 1.147 62.348 61.300 -0.164 0.000 1.451 302 I CB 0.048 37.912 38.000 -0.227 0.000 1.089 302 I HN 0.485 nan 8.210 nan 0.000 0.441 303 R N 0.267 120.833 120.500 0.110 0.000 2.235 303 R HA -0.058 4.331 4.340 0.083 0.000 0.213 303 R C 1.024 177.475 176.300 0.251 0.000 1.059 303 R CA 0.070 56.209 56.100 0.065 0.000 0.997 303 R CB -0.593 29.684 30.300 -0.038 0.000 0.884 303 R HN 0.402 nan 8.270 nan 0.000 0.462 304 N N 1.003 119.903 118.700 0.334 0.000 2.454 304 N HA -0.070 4.719 4.740 0.083 0.000 0.254 304 N C 0.790 176.444 175.510 0.240 0.000 1.228 304 N CA 0.389 53.575 53.050 0.227 0.000 0.900 304 N CB 1.119 39.691 38.487 0.142 0.000 1.089 304 N HN 0.094 nan 8.380 nan 0.000 0.449 305 A N 4.771 127.663 122.820 0.121 0.000 2.032 305 A HA -0.219 4.151 4.320 0.083 0.000 0.221 305 A C 1.996 179.484 177.584 -0.160 0.000 1.165 305 A CA 1.643 53.709 52.037 0.048 0.000 0.645 305 A CB -0.414 18.599 19.000 0.021 0.000 0.807 305 A HN 0.913 nan 8.150 nan 0.000 0.453 306 R N -1.998 118.320 120.500 -0.304 0.000 2.285 306 R HA -0.027 4.363 4.340 0.083 0.000 0.213 306 R C 0.599 176.543 176.300 -0.593 0.000 1.068 306 R CA 1.442 57.252 56.100 -0.482 0.000 1.004 306 R CB -0.480 29.445 30.300 -0.627 0.000 0.873 306 R HN 0.404 nan 8.270 nan 0.000 0.467 307 F N 1.368 121.199 119.950 -0.200 0.000 2.695 307 F HA 0.188 4.767 4.527 0.087 0.000 0.303 307 F C 2.177 177.700 175.800 -0.461 0.000 1.091 307 F CA 0.109 57.962 58.000 -0.244 0.000 1.300 307 F CB 0.504 39.426 39.000 -0.130 0.000 1.071 307 F HN 0.120 nan 8.300 nan 0.000 0.578 308 S N -0.122 115.257 115.700 -0.535 0.000 2.419 308 S HA -0.150 4.369 4.470 0.083 0.000 0.233 308 S C 1.147 175.661 174.600 -0.143 0.000 1.016 308 S CA 1.330 59.211 58.200 -0.532 0.000 0.974 308 S CB -0.314 62.712 63.200 -0.289 0.000 0.786 308 S HN 0.539 nan 8.310 nan 0.000 0.492 309 E N 0.552 120.699 120.200 -0.087 0.000 2.812 309 E HA 0.200 4.599 4.350 0.083 0.000 0.211 309 E C -1.124 175.481 176.600 0.009 0.000 0.986 309 E CA -0.256 56.133 56.400 -0.019 0.000 1.119 309 E CB 0.440 30.127 29.700 -0.022 0.000 1.046 309 E HN 0.332 nan 8.360 nan 0.000 0.474 310 D N 1.244 121.665 120.400 0.034 0.000 2.339 310 D HA 0.100 4.790 4.640 0.083 0.000 0.241 310 D C 0.739 177.091 176.300 0.086 0.000 1.183 310 D CA -0.124 53.922 54.000 0.077 0.000 0.859 310 D CB 1.016 41.919 40.800 0.171 0.000 1.067 310 D HN 0.164 nan 8.370 nan 0.000 0.484 311 L N 2.995 124.257 121.223 0.065 0.000 2.554 311 L HA 0.063 4.452 4.340 0.083 0.000 0.226 311 L C 1.276 178.184 176.870 0.064 0.000 1.137 311 L CA 0.289 55.167 54.840 0.064 0.000 0.863 311 L CB -0.088 41.996 42.059 0.043 0.000 0.985 311 L HN 0.140 nan 8.230 nan 0.000 0.451 312 K N 1.298 121.737 120.400 0.066 0.000 2.276 312 K HA 0.158 4.528 4.320 0.083 0.000 0.259 312 K C -2.128 174.505 176.600 0.055 0.000 1.001 312 K CA -1.654 54.669 56.287 0.059 0.000 0.927 312 K CB 0.096 32.633 32.500 0.063 0.000 0.969 312 K HN -0.159 nan 8.250 nan 0.000 0.490 313 P HA -0.010 nan 4.420 nan 0.000 0.273 313 P C 0.726 178.008 177.300 -0.029 0.000 1.250 313 P CA -0.096 63.026 63.100 0.038 0.000 0.793 313 P CB 0.539 32.276 31.700 0.063 0.000 1.011 314 L N -0.735 120.412 121.223 -0.126 0.000 2.021 314 L HA -0.161 4.228 4.340 0.083 0.000 0.215 314 L C 1.248 177.999 176.870 -0.198 0.000 1.074 314 L CA 1.939 56.603 54.840 -0.294 0.000 0.760 314 L CB -0.621 41.041 42.059 -0.662 0.000 0.889 314 L HN 0.511 nan 8.230 nan 0.000 0.433 315 D N -2.310 118.048 120.400 -0.070 0.000 2.738 315 D HA 0.139 4.829 4.640 0.083 0.000 0.237 315 D C 0.820 177.222 176.300 0.171 0.000 1.123 315 D CA 0.043 54.107 54.000 0.105 0.000 0.856 315 D CB 1.532 42.490 40.800 0.263 0.000 1.552 315 D HN -0.011 nan 8.370 nan 0.000 0.480 316 S N 2.353 118.164 115.700 0.186 0.000 2.453 316 S HA -0.085 4.435 4.470 0.083 0.000 0.231 316 S C 0.970 175.683 174.600 0.188 0.000 1.005 316 S CA 0.798 59.094 58.200 0.160 0.000 0.949 316 S CB -0.107 63.175 63.200 0.137 0.000 0.774 316 S HN 0.636 nan 8.310 nan 0.000 0.510 317 E N -0.392 119.973 120.200 0.275 0.000 2.465 317 E HA 0.211 4.611 4.350 0.083 0.000 0.209 317 E C 0.373 177.140 176.600 0.278 0.000 0.951 317 E CA -0.286 56.263 56.400 0.247 0.000 0.997 317 E CB 0.552 30.389 29.700 0.228 0.000 1.025 317 E HN 0.495 nan 8.360 nan 0.000 0.500 318 C N 3.386 122.903 119.300 0.362 0.000 2.538 318 C HA -0.071 4.439 4.460 0.083 0.000 0.408 318 C C 1.720 176.885 174.990 0.293 0.000 1.421 318 C CA 0.226 59.447 59.018 0.339 0.000 1.642 318 C CB -0.657 27.353 27.740 0.451 0.000 2.553 318 C HN 0.559 nan 8.230 nan 0.000 0.604 319 H N 3.729 122.923 119.070 0.207 0.000 2.526 319 H HA 0.188 4.795 4.556 0.084 0.000 0.274 319 H C 1.024 176.440 175.328 0.147 0.000 0.999 319 H CA -0.022 56.115 56.048 0.148 0.000 1.157 319 H CB -0.611 29.218 29.762 0.111 0.000 1.407 319 H HN 0.831 nan 8.280 nan 0.000 0.568 320 C N 0.226 119.783 119.300 0.429 0.000 2.649 320 C HA 0.622 5.131 4.460 0.083 0.000 0.377 320 C C 2.219 177.361 174.990 0.253 0.000 1.321 320 C CA 0.025 59.248 59.018 0.342 0.000 2.368 320 C CB 0.673 28.620 27.740 0.345 0.000 2.597 320 C HN 0.544 nan 8.230 nan 0.000 0.678 321 A N 1.744 124.695 122.820 0.217 0.000 2.019 321 A HA 0.019 4.388 4.320 0.083 0.000 0.219 321 A C 2.034 179.776 177.584 0.264 0.000 1.164 321 A CA 1.973 54.123 52.037 0.188 0.000 0.644 321 A CB -0.798 18.317 19.000 0.192 0.000 0.805 321 A HN 1.007 nan 8.150 nan 0.000 0.449 322 V N -1.117 119.020 119.914 0.372 0.000 2.307 322 V HA -0.282 3.888 4.120 0.083 0.000 0.245 322 V C 2.506 178.822 176.094 0.371 0.000 1.045 322 V CA 2.003 64.615 62.300 0.520 0.000 1.024 322 V CB -1.067 30.997 31.823 0.402 0.000 0.651 322 V HN 0.679 nan 8.190 nan 0.000 0.449 323 C N -0.048 119.414 119.300 0.269 0.000 2.448 323 C HA -0.049 4.460 4.460 0.083 0.000 0.280 323 C C 3.274 178.335 174.990 0.118 0.000 1.398 323 C CA 1.011 60.139 59.018 0.182 0.000 1.774 323 C CB -1.356 26.509 27.740 0.209 0.000 1.888 323 C HN 0.728 nan 8.230 nan 0.000 0.519 324 Q N 0.575 120.431 119.800 0.092 0.000 2.230 324 Q HA -0.111 4.278 4.340 0.083 0.000 0.202 324 Q C 1.802 177.731 176.000 -0.118 0.000 0.963 324 Q CA 1.734 57.539 55.803 0.003 0.000 0.866 324 Q CB -0.392 28.347 28.738 0.002 0.000 0.931 324 Q HN 0.830 nan 8.270 nan 0.000 0.452 325 K N -2.774 117.487 120.400 -0.231 0.000 2.474 325 K HA 0.201 4.571 4.320 0.083 0.000 0.202 325 K C -0.282 175.886 176.600 -0.721 0.000 1.248 325 K CA -0.302 55.589 56.287 -0.661 0.000 0.946 325 K CB 1.098 32.813 32.500 -1.308 0.000 1.102 325 K HN 0.451 nan 8.250 nan 0.000 0.541 326 W N 1.800 123.137 121.300 0.062 0.000 2.936 326 W HA 0.326 5.009 4.660 0.038 0.000 0.338 326 W C 0.057 176.628 176.519 0.086 0.000 1.121 326 W CA -1.042 56.356 57.345 0.089 0.000 1.209 326 W CB 1.539 31.122 29.460 0.206 0.000 1.420 326 W HN -0.133 nan 8.180 nan 0.000 0.516 327 S N 0.851 116.752 115.700 0.336 0.000 2.632 327 S HA 0.377 4.897 4.470 0.083 0.000 0.271 327 S C 1.041 175.763 174.600 0.203 0.000 1.260 327 S CA -0.475 57.853 58.200 0.213 0.000 1.010 327 S CB 1.987 65.291 63.200 0.173 0.000 0.965 327 S HN 0.499 nan 8.310 nan 0.000 0.534 328 R N 0.994 121.555 120.500 0.103 0.000 2.119 328 R HA -0.170 4.220 4.340 0.083 0.000 0.246 328 R C 2.550 178.928 176.300 0.131 0.000 1.146 328 R CA 1.735 57.861 56.100 0.043 0.000 0.962 328 R CB -1.111 29.188 30.300 -0.001 0.000 0.863 328 R HN 0.844 nan 8.270 nan 0.000 0.442 329 A N 0.197 123.114 122.820 0.162 0.000 1.902 329 A HA -0.226 4.144 4.320 0.083 0.000 0.217 329 A C 1.993 179.751 177.584 0.289 0.000 1.181 329 A CA 1.331 53.475 52.037 0.177 0.000 0.623 329 A CB -0.698 18.381 19.000 0.133 0.000 0.818 329 A HN 0.455 nan 8.150 nan 0.000 0.443 330 Y N 0.436 120.836 120.300 0.166 0.000 2.163 330 Y HA -0.115 4.479 4.550 0.074 0.000 0.288 330 Y C 1.971 177.966 175.900 0.159 0.000 1.136 330 Y CA 1.487 59.699 58.100 0.187 0.000 1.147 330 Y CB -0.317 38.265 38.460 0.203 0.000 0.987 330 Y HN 0.264 nan 8.280 nan 0.000 0.509 331 I N -0.663 119.930 120.570 0.038 0.000 2.315 331 I HA -0.297 3.922 4.170 0.083 0.000 0.248 331 I C 2.410 178.476 176.117 -0.086 0.000 1.117 331 I CA 1.624 62.843 61.300 -0.136 0.000 1.404 331 I CB -0.612 37.346 38.000 -0.071 0.000 1.071 331 I HN 0.286 nan 8.210 nan 0.000 0.419 332 H N 0.624 119.661 119.070 -0.056 0.000 2.289 332 H HA -0.341 4.264 4.556 0.082 0.000 0.296 332 H C 2.397 177.706 175.328 -0.031 0.000 1.091 332 H CA 2.614 58.654 56.048 -0.013 0.000 1.274 332 H CB -0.265 29.549 29.762 0.087 0.000 1.364 332 H HN 0.416 nan 8.280 nan 0.000 0.490 333 H N -0.183 118.905 119.070 0.030 0.000 2.319 333 H HA -0.109 4.496 4.556 0.081 0.000 0.299 333 H C 2.293 177.507 175.328 -0.188 0.000 1.092 333 H CA 2.162 58.171 56.048 -0.065 0.000 1.302 333 H CB -0.464 29.322 29.762 0.039 0.000 1.373 333 H HN 0.426 nan 8.280 nan 0.000 0.497 334 L N -0.229 120.669 121.223 -0.543 0.000 2.046 334 L HA -0.156 4.233 4.340 0.083 0.000 0.208 334 L C 2.367 178.987 176.870 -0.415 0.000 1.077 334 L CA 0.846 55.332 54.840 -0.590 0.000 0.747 334 L CB -0.322 41.404 42.059 -0.555 0.000 0.896 334 L HN 0.376 nan 8.230 nan 0.000 0.432 335 I N -0.182 120.194 120.570 -0.323 0.000 2.252 335 I HA -0.220 4.000 4.170 0.083 0.000 0.245 335 I C 2.606 178.574 176.117 -0.248 0.000 1.102 335 I CA 1.421 62.574 61.300 -0.245 0.000 1.385 335 I CB -0.909 36.974 38.000 -0.196 0.000 1.064 335 I HN 0.279 nan 8.210 nan 0.000 0.414 336 R N 0.718 121.035 120.500 -0.304 0.000 2.148 336 R HA -0.023 4.367 4.340 0.083 0.000 0.227 336 R C 2.082 178.249 176.300 -0.222 0.000 1.103 336 R CA 1.192 57.136 56.100 -0.260 0.000 0.983 336 R CB -0.206 29.902 30.300 -0.320 0.000 0.874 336 R HN 0.305 nan 8.270 nan 0.000 0.451 337 A N 0.091 122.730 122.820 -0.301 0.000 2.238 337 A HA 0.198 4.568 4.320 0.083 0.000 0.208 337 A C 1.409 178.879 177.584 -0.190 0.000 1.177 337 A CA 0.675 52.558 52.037 -0.256 0.000 0.804 337 A CB -0.125 18.634 19.000 -0.402 0.000 0.823 337 A HN 0.411 nan 8.150 nan 0.000 0.482 338 G N -0.392 108.297 108.800 -0.186 0.000 2.160 338 G HA2 -0.221 3.788 3.960 0.083 0.000 0.251 338 G HA3 -0.221 3.788 3.960 0.083 0.000 0.251 338 G C -0.175 174.643 174.900 -0.137 0.000 1.008 338 G CA 0.336 45.353 45.100 -0.139 0.000 0.724 338 G HN 0.498 nan 8.290 nan 0.000 0.514 339 E N -0.585 119.506 120.200 -0.181 0.000 2.338 339 E HA 0.364 4.764 4.350 0.083 0.000 0.272 339 E C 1.796 178.309 176.600 -0.144 0.000 1.029 339 E CA -0.600 55.705 56.400 -0.158 0.000 0.872 339 E CB 0.790 30.371 29.700 -0.198 0.000 1.015 339 E HN 0.278 nan 8.360 nan 0.000 0.417 340 I N 2.051 122.557 120.570 -0.107 0.000 2.264 340 I HA -0.297 3.923 4.170 0.083 0.000 0.248 340 I C 2.220 178.269 176.117 -0.114 0.000 1.111 340 I CA 0.715 61.959 61.300 -0.093 0.000 1.382 340 I CB -0.163 37.797 38.000 -0.066 0.000 1.060 340 I HN 0.405 nan 8.210 nan 0.000 0.418 341 L N 1.156 122.300 121.223 -0.132 0.000 2.187 341 L HA -0.103 4.287 4.340 0.083 0.000 0.213 341 L C 2.280 179.014 176.870 -0.225 0.000 1.100 341 L CA 1.982 56.720 54.840 -0.171 0.000 0.765 341 L CB -1.085 40.870 42.059 -0.173 0.000 0.904 341 L HN 0.190 nan 8.230 nan 0.000 0.437 342 G N -1.035 107.622 108.800 -0.239 0.000 2.421 342 G HA2 -0.281 3.729 3.960 0.083 0.000 0.216 342 G HA3 -0.281 3.729 3.960 0.083 0.000 0.216 342 G C 1.616 176.417 174.900 -0.165 0.000 1.171 342 G CA 0.797 45.751 45.100 -0.242 0.000 0.775 342 G HN 0.611 nan 8.290 nan 0.000 0.543 343 A N 0.547 123.289 122.820 -0.130 0.000 1.902 343 A HA 0.012 4.382 4.320 0.083 0.000 0.217 343 A C 2.481 180.023 177.584 -0.070 0.000 1.181 343 A CA 1.892 53.877 52.037 -0.088 0.000 0.623 343 A CB -0.372 18.583 19.000 -0.075 0.000 0.818 343 A HN 0.395 nan 8.150 nan 0.000 0.443 344 M N -0.587 118.963 119.600 -0.083 0.000 2.065 344 M HA -0.142 4.388 4.480 0.083 0.000 0.259 344 M C 2.120 178.389 176.300 -0.051 0.000 1.069 344 M CA 1.607 56.869 55.300 -0.063 0.000 1.110 344 M CB -0.535 32.018 32.600 -0.079 0.000 1.328 344 M HN 0.366 nan 8.290 nan 0.000 0.405 345 L N -0.823 120.338 121.223 -0.105 0.000 2.056 345 L HA -0.174 4.215 4.340 0.083 0.000 0.207 345 L C 2.693 179.577 176.870 0.023 0.000 1.078 345 L CA 0.731 55.528 54.840 -0.073 0.000 0.749 345 L CB -0.589 41.349 42.059 -0.202 0.000 0.901 345 L HN 0.383 nan 8.230 nan 0.000 0.433 346 M N -0.573 119.020 119.600 -0.011 0.000 2.117 346 M HA -0.150 4.380 4.480 0.083 0.000 0.262 346 M C 2.331 178.687 176.300 0.093 0.000 1.065 346 M CA 1.829 57.152 55.300 0.039 0.000 1.114 346 M CB -1.301 31.287 32.600 -0.019 0.000 1.361 346 M HN 0.243 nan 8.290 nan 0.000 0.408 347 T N -0.144 114.440 114.554 0.049 0.000 2.777 347 T HA -0.157 4.242 4.350 0.083 0.000 0.266 347 T C 1.750 176.495 174.700 0.076 0.000 1.040 347 T CA 1.513 63.644 62.100 0.052 0.000 1.141 347 T CB -0.171 68.707 68.868 0.017 0.000 0.868 347 T HN 0.478 nan 8.240 nan 0.000 0.444 348 E N 0.313 120.567 120.200 0.090 0.000 2.051 348 E HA -0.260 4.140 4.350 0.083 0.000 0.192 348 E C 2.093 178.783 176.600 0.151 0.000 0.991 348 E CA 1.370 57.840 56.400 0.117 0.000 0.799 348 E CB -0.143 29.636 29.700 0.131 0.000 0.748 348 E HN 0.667 nan 8.360 nan 0.000 0.449 349 H N 0.582 119.725 119.070 0.123 0.000 2.319 349 H HA -0.098 4.505 4.556 0.078 0.000 0.299 349 H C 1.891 177.329 175.328 0.182 0.000 1.092 349 H CA 2.397 58.537 56.048 0.152 0.000 1.302 349 H CB -0.131 29.702 29.762 0.117 0.000 1.373 349 H HN 0.137 nan 8.280 nan 0.000 0.497 350 N N 0.219 118.921 118.700 0.004 0.000 2.142 350 N HA -0.111 4.678 4.740 0.083 0.000 0.186 350 N C 1.909 177.448 175.510 0.048 0.000 1.023 350 N CA 1.209 54.287 53.050 0.047 0.000 0.852 350 N CB -0.128 38.494 38.487 0.224 0.000 0.998 350 N HN 0.372 nan 8.380 nan 0.000 0.424 351 I N 1.193 121.778 120.570 0.024 0.000 2.252 351 I HA -0.133 4.087 4.170 0.083 0.000 0.245 351 I C 2.237 178.386 176.117 0.054 0.000 1.102 351 I CA 0.617 61.932 61.300 0.026 0.000 1.385 351 I CB -1.471 36.563 38.000 0.056 0.000 1.064 351 I HN 0.003 nan 8.210 nan 0.000 0.414 352 A N 0.531 123.382 122.820 0.053 0.000 1.933 352 A HA -0.264 4.105 4.320 0.083 0.000 0.218 352 A C 2.321 179.902 177.584 -0.005 0.000 1.175 352 A CA 1.401 53.482 52.037 0.073 0.000 0.628 352 A CB -1.073 18.009 19.000 0.137 0.000 0.814 352 A HN 0.382 nan 8.150 nan 0.000 0.444 353 F N -0.804 118.995 119.950 -0.252 0.000 2.075 353 F HA -0.218 4.356 4.527 0.079 0.000 0.297 353 F C 2.154 177.771 175.800 -0.306 0.000 1.113 353 F CA 1.973 59.771 58.000 -0.336 0.000 1.218 353 F CB -0.455 38.251 39.000 -0.491 0.000 0.984 353 F HN 0.319 nan 8.300 nan 0.000 0.472 354 Y N 0.398 120.514 120.300 -0.307 0.000 2.207 354 Y HA -0.292 4.307 4.550 0.082 0.000 0.287 354 Y C 2.625 178.294 175.900 -0.386 0.000 1.156 354 Y CA 1.514 59.295 58.100 -0.533 0.000 1.182 354 Y CB -0.414 37.471 38.460 -0.960 0.000 0.979 354 Y HN 0.125 nan 8.280 nan 0.000 0.521 355 Q N 0.121 119.886 119.800 -0.059 0.000 2.119 355 Q HA -0.212 4.177 4.340 0.083 0.000 0.201 355 Q C 2.092 178.057 176.000 -0.058 0.000 0.972 355 Q CA 1.413 57.222 55.803 0.009 0.000 0.847 355 Q CB -0.443 28.352 28.738 0.096 0.000 0.903 355 Q HN 0.635 nan 8.270 nan 0.000 0.433 356 Q N 0.170 119.889 119.800 -0.134 0.000 2.084 356 Q HA -0.140 4.250 4.340 0.083 0.000 0.202 356 Q C 2.125 178.054 176.000 -0.119 0.000 0.978 356 Q CA 0.887 56.602 55.803 -0.146 0.000 0.844 356 Q CB -0.172 28.443 28.738 -0.205 0.000 0.898 356 Q HN 0.188 nan 8.270 nan 0.000 0.426 357 L N 0.238 121.311 121.223 -0.249 0.000 2.012 357 L HA -0.222 4.168 4.340 0.083 0.000 0.210 357 L C 2.009 178.771 176.870 -0.181 0.000 1.073 357 L CA 1.811 56.550 54.840 -0.168 0.000 0.748 357 L CB -0.392 41.383 42.059 -0.473 0.000 0.891 357 L HN 0.237 nan 8.230 nan 0.000 0.431 358 M N -1.077 118.425 119.600 -0.164 0.000 2.159 358 M HA -0.185 4.344 4.480 0.083 0.000 0.263 358 M C 2.325 178.559 176.300 -0.110 0.000 1.063 358 M CA 1.608 56.850 55.300 -0.096 0.000 1.110 358 M CB -1.516 31.093 32.600 0.015 0.000 1.374 358 M HN 0.409 nan 8.290 nan 0.000 0.411 359 Q N 1.021 120.762 119.800 -0.098 0.000 2.050 359 Q HA -0.105 4.285 4.340 0.083 0.000 0.202 359 Q C 1.891 177.778 176.000 -0.188 0.000 0.980 359 Q CA 1.824 57.568 55.803 -0.099 0.000 0.840 359 Q CB -0.122 28.586 28.738 -0.050 0.000 0.898 359 Q HN 0.472 nan 8.270 nan 0.000 0.424 360 K N -0.322 119.915 120.400 -0.271 0.000 2.097 360 K HA -0.086 4.283 4.320 0.083 0.000 0.206 360 K C 2.092 178.272 176.600 -0.700 0.000 1.049 360 K CA 1.352 57.342 56.287 -0.496 0.000 0.933 360 K CB -0.172 31.961 32.500 -0.611 0.000 0.717 360 K HN 0.275 nan 8.250 nan 0.000 0.442 361 I N 0.822 121.059 120.570 -0.554 0.000 2.142 361 I HA -0.293 3.926 4.170 0.083 0.000 0.240 361 I C 2.444 178.358 176.117 -0.339 0.000 1.078 361 I CA 1.316 62.364 61.300 -0.420 0.000 1.343 361 I CB -0.212 37.637 38.000 -0.251 0.000 1.046 361 I HN 0.130 nan 8.210 nan 0.000 0.405 362 R N 0.559 120.915 120.500 -0.240 0.000 2.083 362 R HA -0.184 4.206 4.340 0.083 0.000 0.237 362 R C 1.981 178.187 176.300 -0.157 0.000 1.137 362 R CA 1.742 57.739 56.100 -0.172 0.000 0.951 362 R CB -0.470 29.767 30.300 -0.104 0.000 0.851 362 R HN 0.378 nan 8.270 nan 0.000 0.434 363 D N 0.161 120.464 120.400 -0.161 0.000 2.117 363 D HA -0.123 4.567 4.640 0.083 0.000 0.197 363 D C 2.082 178.317 176.300 -0.109 0.000 0.987 363 D CA 1.856 55.782 54.000 -0.124 0.000 0.829 363 D CB -0.169 40.556 40.800 -0.124 0.000 0.961 363 D HN 0.238 nan 8.370 nan 0.000 0.460 364 S N 0.226 115.839 115.700 -0.145 0.000 2.387 364 S HA -0.076 4.444 4.470 0.083 0.000 0.226 364 S C 2.283 176.901 174.600 0.030 0.000 1.026 364 S CA 0.426 58.609 58.200 -0.028 0.000 0.972 364 S CB -0.553 62.661 63.200 0.024 0.000 0.814 364 S HN 0.227 nan 8.310 nan 0.000 0.477 365 I N 1.954 122.487 120.570 -0.061 0.000 2.252 365 I HA -0.139 4.081 4.170 0.083 0.000 0.245 365 I C 2.770 178.864 176.117 -0.039 0.000 1.102 365 I CA 1.199 62.460 61.300 -0.066 0.000 1.385 365 I CB -0.632 37.229 38.000 -0.231 0.000 1.064 365 I HN 0.285 nan 8.210 nan 0.000 0.414 366 S N 0.349 116.012 115.700 -0.061 0.000 2.374 366 S HA -0.233 4.287 4.470 0.083 0.000 0.227 366 S C 1.693 176.279 174.600 -0.023 0.000 1.037 366 S CA 1.532 59.704 58.200 -0.046 0.000 1.024 366 S CB -0.325 62.842 63.200 -0.054 0.000 0.861 366 S HN 0.499 nan 8.310 nan 0.000 0.456 367 E N -0.145 120.048 120.200 -0.013 0.000 2.479 367 E HA 0.243 4.643 4.350 0.083 0.000 0.193 367 E C 0.994 177.607 176.600 0.022 0.000 1.049 367 E CA 0.172 56.573 56.400 0.001 0.000 0.870 367 E CB 0.133 29.832 29.700 -0.003 0.000 0.944 367 E HN 0.513 nan 8.360 nan 0.000 0.492 368 G N 2.907 111.729 108.800 0.037 0.000 2.221 368 G HA2 -0.339 3.670 3.960 0.083 0.000 0.265 368 G HA3 -0.339 3.670 3.960 0.083 0.000 0.265 368 G C 0.505 175.452 174.900 0.078 0.000 1.041 368 G CA 0.715 45.849 45.100 0.057 0.000 0.807 368 G HN 0.430 nan 8.290 nan 0.000 0.502 369 R N -1.651 118.913 120.500 0.106 0.000 2.642 369 R HA 0.451 4.840 4.340 0.083 0.000 0.435 369 R C 1.247 177.667 176.300 0.200 0.000 1.046 369 R CA -0.246 55.924 56.100 0.117 0.000 1.103 369 R CB -0.186 30.164 30.300 0.085 0.000 1.425 369 R HN 0.230 nan 8.270 nan 0.000 0.586 370 F N 2.176 122.166 119.950 0.068 0.000 2.186 370 F HA 0.051 4.628 4.527 0.082 0.000 0.299 370 F C 2.432 178.318 175.800 0.144 0.000 1.090 370 F CA 1.663 59.734 58.000 0.119 0.000 1.307 370 F CB -0.288 38.753 39.000 0.068 0.000 1.019 370 F HN 0.309 nan 8.300 nan 0.000 0.489 371 S N 0.024 115.676 115.700 -0.081 0.000 2.365 371 S HA -0.330 4.189 4.470 0.083 0.000 0.225 371 S C 2.022 176.543 174.600 -0.132 0.000 1.039 371 S CA 1.921 60.016 58.200 -0.175 0.000 1.033 371 S CB -0.892 62.277 63.200 -0.051 0.000 0.887 371 S HN 0.469 nan 8.310 nan 0.000 0.447 372 Q N -0.256 119.529 119.800 -0.025 0.000 2.119 372 Q HA -0.014 4.376 4.340 0.083 0.000 0.201 372 Q C 1.660 177.658 176.000 -0.003 0.000 0.972 372 Q CA 1.592 57.391 55.803 -0.006 0.000 0.847 372 Q CB -0.585 28.173 28.738 0.032 0.000 0.903 372 Q HN 0.699 nan 8.270 nan 0.000 0.433 373 F N 0.232 120.147 119.950 -0.059 0.000 2.095 373 F HA -0.143 4.433 4.527 0.082 0.000 0.298 373 F C 1.882 177.663 175.800 -0.032 0.000 1.104 373 F CA 1.736 59.722 58.000 -0.024 0.000 1.232 373 F CB -0.714 38.316 39.000 0.051 0.000 0.987 373 F HN 0.124 nan 8.300 nan 0.000 0.475 374 A N 0.131 122.742 122.820 -0.348 0.000 1.902 374 A HA -0.179 4.191 4.320 0.083 0.000 0.217 374 A C 2.247 179.721 177.584 -0.183 0.000 1.181 374 A CA 2.487 54.307 52.037 -0.361 0.000 0.623 374 A CB -1.612 17.105 19.000 -0.472 0.000 0.818 374 A HN 0.563 nan 8.150 nan 0.000 0.443 375 Q N -0.095 119.611 119.800 -0.157 0.000 2.050 375 Q HA -0.253 4.137 4.340 0.083 0.000 0.202 375 Q C 1.762 177.714 176.000 -0.079 0.000 0.980 375 Q CA 1.982 57.737 55.803 -0.081 0.000 0.840 375 Q CB -1.030 27.669 28.738 -0.064 0.000 0.898 375 Q HN 0.723 nan 8.270 nan 0.000 0.424 376 D N -0.552 119.775 120.400 -0.122 0.000 2.117 376 D HA -0.093 4.597 4.640 0.083 0.000 0.197 376 D C 1.610 177.828 176.300 -0.137 0.000 0.987 376 D CA 1.384 55.315 54.000 -0.114 0.000 0.829 376 D CB -0.529 40.206 40.800 -0.109 0.000 0.961 376 D HN 0.577 nan 8.370 nan 0.000 0.460 377 F N 1.927 121.632 119.950 -0.408 0.000 2.069 377 F HA -0.154 4.423 4.527 0.082 0.000 0.298 377 F C 2.283 178.059 175.800 -0.041 0.000 1.113 377 F CA 1.521 59.322 58.000 -0.331 0.000 1.214 377 F CB -0.058 38.554 39.000 -0.647 0.000 0.978 377 F HN -0.214 nan 8.300 nan 0.000 0.474 378 R N 0.268 120.686 120.500 -0.137 0.000 2.092 378 R HA -0.046 4.343 4.340 0.083 0.000 0.231 378 R C 2.476 178.810 176.300 0.057 0.000 1.119 378 R CA 1.071 57.178 56.100 0.011 0.000 0.970 378 R CB -0.864 29.558 30.300 0.203 0.000 0.864 378 R HN 0.420 nan 8.270 nan 0.000 0.440 379 A N 1.029 123.849 122.820 0.000 0.000 2.024 379 A HA -0.192 4.177 4.320 0.083 0.000 0.220 379 A C 2.097 179.682 177.584 0.003 0.000 1.164 379 A CA 1.415 53.463 52.037 0.019 0.000 0.643 379 A CB -0.333 18.664 19.000 -0.004 0.000 0.806 379 A HN 0.236 nan 8.150 nan 0.000 0.451 380 R N -2.860 117.607 120.500 -0.055 0.000 2.146 380 R HA 0.036 4.425 4.340 0.083 0.000 0.206 380 R C 1.959 178.198 176.300 -0.101 0.000 1.049 380 R CA 0.714 56.787 56.100 -0.044 0.000 1.029 380 R CB -0.322 29.972 30.300 -0.011 0.000 0.949 380 R HN 0.502 nan 8.270 nan 0.000 0.471 381 Y N 0.082 120.119 120.300 -0.439 0.000 2.352 381 Y HA -0.003 4.595 4.550 0.081 0.000 0.292 381 Y C -0.314 175.160 175.900 -0.710 0.000 1.136 381 Y CA 0.997 58.685 58.100 -0.686 0.000 1.227 381 Y CB 0.186 37.881 38.460 -1.275 0.000 0.991 381 Y HN -0.093 nan 8.280 nan 0.000 0.545 382 F N 0.000 119.906 119.950 -0.074 0.000 2.286 382 F HA 0.000 4.578 4.527 0.084 0.000 0.279 382 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 382 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574