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 3blo_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGFQVMX DATA SEQUENCE XXXXXXQSEE GVTFXXXXXX XXXMLSPERS IEIQHLLGSD IVMAFDEVTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LSGGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CXXPTXXXXX 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 0.000 176.313 176.300 0.022 0.000 0.893 11 R CA 0.000 56.104 56.100 0.007 0.000 0.921 11 R CB 0.000 30.302 30.300 0.002 0.000 0.687 12 P HA 0.313 nan 4.420 nan 0.000 0.276 12 P C 0.229 177.582 177.300 0.087 0.000 1.252 12 P CA -0.638 62.495 63.100 0.056 0.000 0.802 12 P CB 1.148 32.881 31.700 0.055 0.000 1.035 13 R N 0.413 120.985 120.500 0.121 0.000 2.091 13 R HA -0.087 4.305 4.340 0.087 0.000 0.238 13 R C -0.319 176.153 176.300 0.286 0.000 1.136 13 R CA 1.288 57.492 56.100 0.175 0.000 0.959 13 R CB -0.135 30.271 30.300 0.177 0.000 0.856 13 R HN 0.523 nan 8.270 nan 0.000 0.437 14 F N -0.548 119.456 119.950 0.090 0.000 2.670 14 F HA 0.288 4.867 4.527 0.087 0.000 0.332 14 F C -1.608 174.258 175.800 0.110 0.000 1.179 14 F CA -0.575 57.490 58.000 0.110 0.000 1.076 14 F CB 2.014 41.093 39.000 0.132 0.000 1.322 14 F HN -0.152 nan 8.300 nan 0.000 0.515 15 S N 6.805 122.321 115.700 -0.306 0.000 2.750 15 S HA 0.491 5.014 4.470 0.087 0.000 0.276 15 S C -1.864 172.596 174.600 -0.234 0.000 1.165 15 S CA -0.355 57.748 58.200 -0.161 0.000 1.047 15 S CB 0.361 63.529 63.200 -0.053 0.000 1.056 15 S HN 0.527 nan 8.310 nan 0.000 0.481 16 F N 5.515 125.260 119.950 -0.340 0.000 2.405 16 F HA 0.689 5.268 4.527 0.086 0.000 0.355 16 F C -0.026 175.707 175.800 -0.111 0.000 1.121 16 F CA -0.793 57.064 58.000 -0.238 0.000 1.112 16 F CB 1.280 40.196 39.000 -0.140 0.000 1.126 16 F HN 0.498 nan 8.300 nan 0.000 0.481 17 S N 6.714 122.121 115.700 -0.489 0.000 2.561 17 S HA 0.673 5.196 4.470 0.087 0.000 0.303 17 S C -0.707 173.498 174.600 -0.658 0.000 1.110 17 S CA -0.819 57.091 58.200 -0.482 0.000 1.034 17 S CB 1.210 64.270 63.200 -0.233 0.000 1.010 17 S HN 0.542 nan 8.310 nan 0.000 0.482 18 I N 2.830 123.038 120.570 -0.604 0.000 2.325 18 I HA 0.402 4.624 4.170 0.087 0.000 0.291 18 I C 1.122 177.093 176.117 -0.243 0.000 1.019 18 I CA -0.617 60.413 61.300 -0.451 0.000 1.302 18 I CB 1.457 39.227 38.000 -0.383 0.000 1.401 18 I HN 0.931 nan 8.210 nan 0.000 0.485 19 A N 5.340 128.049 122.820 -0.185 0.000 1.997 19 A HA 0.678 5.050 4.320 0.087 0.000 0.212 19 A C 0.891 178.418 177.584 -0.094 0.000 1.178 19 A CA 0.687 52.650 52.037 -0.123 0.000 0.698 19 A CB 0.243 19.181 19.000 -0.103 0.000 0.842 19 A HN 0.750 nan 8.150 nan 0.000 0.458 20 A N -0.802 121.962 122.820 -0.093 0.000 2.604 20 A HA 0.733 5.105 4.320 0.087 0.000 0.295 20 A C -0.816 176.731 177.584 -0.063 0.000 1.067 20 A CA -0.758 51.239 52.037 -0.068 0.000 0.683 20 A CB 1.042 20.006 19.000 -0.060 0.000 1.281 20 A HN 0.293 nan 8.150 nan 0.000 0.407 21 R N 0.235 120.713 120.500 -0.037 0.000 2.837 21 R HA 0.751 5.143 4.340 0.087 0.000 0.271 21 R C -1.185 175.121 176.300 0.010 0.000 0.993 21 R CA -0.716 55.373 56.100 -0.018 0.000 0.931 21 R CB 2.521 32.817 30.300 -0.007 0.000 1.206 21 R HN 0.770 nan 8.270 nan 0.000 0.474 22 E N 0.892 121.115 120.200 0.038 0.000 2.334 22 E HA 0.306 4.708 4.350 0.087 0.000 0.280 22 E C 0.006 176.671 176.600 0.109 0.000 0.899 22 E CA 0.118 56.568 56.400 0.084 0.000 0.813 22 E CB 1.160 30.939 29.700 0.133 0.000 1.318 22 E HN 0.770 nan 8.360 nan 0.000 0.399 23 G N 4.761 113.610 108.800 0.081 0.000 2.622 23 G HA2 -0.405 3.608 3.960 0.087 0.000 0.307 23 G HA3 -0.405 3.608 3.960 0.087 0.000 0.307 23 G C 0.678 175.622 174.900 0.074 0.000 1.226 23 G CA 0.615 45.761 45.100 0.077 0.000 0.997 23 G HN 0.579 nan 8.290 nan 0.000 0.551 24 K N 1.412 121.863 120.400 0.086 0.000 2.400 24 K HA 0.492 4.864 4.320 0.087 0.000 0.194 24 K C 1.363 178.017 176.600 0.090 0.000 1.033 24 K CA 0.532 56.869 56.287 0.083 0.000 1.021 24 K CB 0.241 32.785 32.500 0.074 0.000 0.808 24 K HN 0.737 nan 8.250 nan 0.000 0.505 25 A N 1.836 124.714 122.820 0.097 0.000 2.371 25 A HA 0.414 4.786 4.320 0.087 0.000 0.257 25 A C -0.403 177.170 177.584 -0.018 0.000 1.089 25 A CA -0.258 51.797 52.037 0.031 0.000 0.794 25 A CB 0.351 19.334 19.000 -0.028 0.000 1.029 25 A HN 0.149 nan 8.150 nan 0.000 0.488 26 R N 0.018 120.491 120.500 -0.044 0.000 2.744 26 R HA 0.753 5.146 4.340 0.087 0.000 0.279 26 R C -0.623 175.635 176.300 -0.070 0.000 0.977 26 R CA -0.430 55.645 56.100 -0.042 0.000 0.906 26 R CB 2.032 32.339 30.300 0.012 0.000 1.197 26 R HN 0.666 nan 8.270 nan 0.000 0.463 27 T N -0.142 114.363 114.554 -0.082 0.000 2.912 27 T HA 0.827 5.229 4.350 0.087 0.000 0.299 27 T C -0.554 174.096 174.700 -0.083 0.000 1.052 27 T CA -0.007 62.048 62.100 -0.075 0.000 0.996 27 T CB 1.446 70.247 68.868 -0.111 0.000 1.070 27 T HN 0.764 nan 8.240 nan 0.000 0.465 28 G N 1.819 110.590 108.800 -0.047 0.000 2.474 28 G HA2 0.624 4.637 3.960 0.087 0.000 0.234 28 G HA3 0.624 4.637 3.960 0.087 0.000 0.234 28 G C -0.915 173.977 174.900 -0.014 0.000 1.204 28 G CA 0.043 45.085 45.100 -0.098 0.000 0.939 28 G HN 1.191 nan 8.290 nan 0.000 0.491 29 T N -1.574 112.962 114.554 -0.029 0.000 2.933 29 T HA 0.697 5.099 4.350 0.087 0.000 0.305 29 T C -0.965 173.803 174.700 0.115 0.000 1.092 29 T CA -0.523 61.598 62.100 0.034 0.000 1.008 29 T CB 1.815 70.668 68.868 -0.024 0.000 1.102 29 T HN 0.613 nan 8.240 nan 0.000 0.469 30 I N 2.036 122.658 120.570 0.086 0.000 2.330 30 I HA 0.365 4.587 4.170 0.087 0.000 0.289 30 I C 0.060 176.119 176.117 -0.097 0.000 1.001 30 I CA -0.734 60.535 61.300 -0.051 0.000 1.193 30 I CB 1.455 39.386 38.000 -0.115 0.000 1.345 30 I HN 0.659 nan 8.210 nan 0.000 0.461 31 E N 7.539 127.653 120.200 -0.144 0.000 2.197 31 E HA 0.638 5.040 4.350 0.087 0.000 0.281 31 E C -0.767 175.791 176.600 -0.071 0.000 0.995 31 E CA -0.485 55.866 56.400 -0.081 0.000 0.808 31 E CB 1.857 31.523 29.700 -0.057 0.000 1.093 31 E HN 0.477 nan 8.360 nan 0.000 0.394 32 M N 1.396 120.993 119.600 -0.004 0.000 2.667 32 M HA 0.314 4.846 4.480 0.087 0.000 0.286 32 M C 0.621 176.944 176.300 0.038 0.000 1.270 32 M CA -0.876 54.458 55.300 0.055 0.000 0.826 32 M CB 1.775 34.438 32.600 0.103 0.000 1.743 32 M HN 0.260 nan 8.290 nan 0.000 0.460 33 K N 0.280 120.709 120.400 0.049 0.000 2.097 33 K HA -0.058 4.314 4.320 0.087 0.000 0.206 33 K C 1.439 178.033 176.600 -0.010 0.000 1.049 33 K CA 1.460 57.757 56.287 0.017 0.000 0.933 33 K CB 0.005 32.514 32.500 0.016 0.000 0.717 33 K HN 0.436 nan 8.250 nan 0.000 0.442 34 R N 0.089 120.583 120.500 -0.011 0.000 2.310 34 R HA 0.091 4.483 4.340 0.087 0.000 0.202 34 R C 0.335 176.614 176.300 -0.036 0.000 0.933 34 R CA 0.192 56.265 56.100 -0.045 0.000 1.054 34 R CB 0.713 30.976 30.300 -0.063 0.000 0.985 34 R HN 0.239 nan 8.270 nan 0.000 0.489 35 G N -0.701 108.092 108.800 -0.012 0.000 2.356 35 G HA2 0.032 4.045 3.960 0.087 0.000 0.300 35 G HA3 0.032 4.045 3.960 0.087 0.000 0.300 35 G C -1.621 173.280 174.900 0.001 0.000 1.331 35 G CA -1.024 44.066 45.100 -0.017 0.000 0.905 35 G HN -0.093 nan 8.290 nan 0.000 0.587 36 V N 0.461 120.374 119.914 -0.002 0.000 2.427 36 V HA 0.608 4.780 4.120 0.087 0.000 0.286 36 V C 0.201 176.308 176.094 0.021 0.000 1.034 36 V CA -0.477 61.824 62.300 0.001 0.000 0.893 36 V CB 1.340 33.159 31.823 -0.007 0.000 0.982 36 V HN 0.589 nan 8.190 nan 0.000 0.452 37 I N 5.146 125.730 120.570 0.024 0.000 2.330 37 I HA 0.465 4.687 4.170 0.087 0.000 0.289 37 I C 0.357 176.500 176.117 0.044 0.000 1.001 37 I CA -0.401 60.924 61.300 0.042 0.000 1.193 37 I CB 1.174 39.198 38.000 0.039 0.000 1.345 37 I HN 0.480 nan 8.210 nan 0.000 0.461 38 R N 3.957 124.485 120.500 0.046 0.000 2.340 38 R HA 0.425 4.817 4.340 0.087 0.000 0.300 38 R C -0.015 176.320 176.300 0.058 0.000 1.069 38 R CA -0.289 55.836 56.100 0.041 0.000 0.984 38 R CB 0.974 31.289 30.300 0.026 0.000 1.003 38 R HN 0.680 nan 8.270 nan 0.000 0.459 39 T N 0.518 115.114 114.554 0.069 0.000 2.885 39 T HA 0.485 4.887 4.350 0.087 0.000 0.285 39 T C -2.630 172.097 174.700 0.046 0.000 1.019 39 T CA -2.856 59.297 62.100 0.088 0.000 1.010 39 T CB 2.164 71.127 68.868 0.158 0.000 1.022 39 T HN 0.187 nan 8.240 nan 0.000 0.466 40 P HA 0.425 nan 4.420 nan 0.000 0.268 40 P C -1.082 176.312 177.300 0.157 0.000 1.205 40 P CA -0.195 62.979 63.100 0.123 0.000 0.771 40 P CB 0.394 32.197 31.700 0.170 0.000 0.858 41 A N 3.364 126.308 122.820 0.207 0.000 2.355 41 A HA 0.669 5.041 4.320 0.087 0.000 0.317 41 A C -1.467 176.305 177.584 0.312 0.000 1.094 41 A CA -0.516 51.633 52.037 0.186 0.000 0.764 41 A CB 0.548 19.595 19.000 0.078 0.000 1.230 41 A HN 0.478 nan 8.150 nan 0.000 0.448 42 F N 2.650 122.683 119.950 0.137 0.000 2.444 42 F HA 0.652 5.228 4.527 0.083 0.000 0.342 42 F C -0.218 175.603 175.800 0.035 0.000 1.121 42 F CA -0.793 57.287 58.000 0.133 0.000 0.997 42 F CB 1.468 40.538 39.000 0.117 0.000 1.130 42 F HN 0.487 nan 8.300 nan 0.000 0.454 43 M N 8.679 127.860 119.600 -0.698 0.000 2.055 43 M HA 0.324 4.856 4.480 0.087 0.000 0.347 43 M C -2.421 173.444 176.300 -0.725 0.000 1.123 43 M CA -1.813 53.154 55.300 -0.555 0.000 1.035 43 M CB 0.951 33.289 32.600 -0.437 0.000 1.484 43 M HN 0.323 nan 8.290 nan 0.000 0.428 44 P HA 0.073 nan 4.420 nan 0.000 0.269 44 P C -0.725 176.401 177.300 -0.290 0.000 1.209 44 P CA -0.260 62.692 63.100 -0.246 0.000 0.776 44 P CB 0.585 32.208 31.700 -0.128 0.000 0.876 45 V N 2.626 122.411 119.914 -0.214 0.000 2.439 45 V HA 0.565 4.738 4.120 0.087 0.000 0.282 45 V C 0.909 176.901 176.094 -0.169 0.000 1.039 45 V CA -0.224 61.963 62.300 -0.188 0.000 0.913 45 V CB 1.300 33.043 31.823 -0.134 0.000 0.983 45 V HN 0.709 nan 8.190 nan 0.000 0.460 46 G N 2.248 110.940 108.800 -0.181 0.000 2.335 46 G HA2 0.484 4.496 3.960 0.087 0.000 0.316 46 G HA3 0.484 4.496 3.960 0.087 0.000 0.316 46 G C 0.422 175.250 174.900 -0.120 0.000 1.129 46 G CA -0.068 44.939 45.100 -0.156 0.000 0.899 46 G HN 0.673 nan 8.290 nan 0.000 0.448 47 T N 1.927 116.404 114.554 -0.129 0.000 2.988 47 T HA 0.211 4.614 4.350 0.087 0.000 0.240 47 T C 1.680 176.303 174.700 -0.128 0.000 1.014 47 T CA 1.125 63.113 62.100 -0.187 0.000 1.155 47 T CB 0.271 68.947 68.868 -0.321 0.000 0.872 47 T HN 0.634 nan 8.240 nan 0.000 0.440 48 A N 0.761 123.532 122.820 -0.080 0.000 3.257 48 A HA 0.742 5.115 4.320 0.087 0.000 0.308 48 A C 0.921 178.527 177.584 0.038 0.000 1.175 48 A CA 0.137 52.184 52.037 0.016 0.000 1.018 48 A CB -0.970 18.045 19.000 0.024 0.000 1.088 48 A HN 0.837 nan 8.150 nan 0.000 0.567 49 A N -0.416 122.426 122.820 0.036 0.000 2.822 49 A HA -0.073 4.300 4.320 0.087 0.000 0.287 49 A C 0.617 178.183 177.584 -0.030 0.000 1.479 49 A CA 1.530 53.593 52.037 0.043 0.000 0.779 49 A CB -2.197 16.920 19.000 0.195 0.000 1.022 49 A HN 2.150 nan 8.150 nan 0.000 0.532 50 T N -1.627 112.890 114.554 -0.061 0.000 2.982 50 T HA 0.510 4.913 4.350 0.087 0.000 0.321 50 T C -0.573 174.068 174.700 -0.099 0.000 1.229 50 T CA 0.214 62.267 62.100 -0.079 0.000 1.044 50 T CB 1.494 70.322 68.868 -0.067 0.000 1.184 50 T HN 1.144 nan 8.240 nan 0.000 0.477 51 V N 4.280 124.127 119.914 -0.113 0.000 2.427 51 V HA 0.548 4.720 4.120 0.087 0.000 0.268 51 V C 1.228 177.280 176.094 -0.071 0.000 1.046 51 V CA -0.246 61.986 62.300 -0.113 0.000 0.970 51 V CB 0.160 31.900 31.823 -0.139 0.000 1.001 51 V HN 1.209 nan 8.190 nan 0.000 0.476 52 K N 3.954 124.316 120.400 -0.063 0.000 2.473 52 K HA 0.364 4.736 4.320 0.087 0.000 0.277 52 K C 1.277 177.857 176.600 -0.033 0.000 1.052 52 K CA 0.748 57.007 56.287 -0.047 0.000 1.114 52 K CB -1.046 31.428 32.500 -0.043 0.000 0.869 52 K HN 2.330 nan 8.250 nan 0.000 0.481 53 A N 1.170 123.971 122.820 -0.032 0.000 2.899 53 A HA -0.106 4.266 4.320 0.087 0.000 0.257 53 A C 0.225 177.801 177.584 -0.012 0.000 1.335 53 A CA 1.308 53.330 52.037 -0.025 0.000 0.924 53 A CB -2.352 16.631 19.000 -0.029 0.000 1.105 53 A HN 1.101 nan 8.150 nan 0.000 0.765 54 L N -0.720 120.498 121.223 -0.009 0.000 2.386 54 L HA 0.460 4.852 4.340 0.087 0.000 0.271 54 L C 0.428 177.310 176.870 0.019 0.000 0.993 54 L CA -0.910 53.938 54.840 0.013 0.000 0.819 54 L CB 1.837 43.908 42.059 0.021 0.000 1.294 54 L HN 0.233 nan 8.230 nan 0.000 0.414 55 K N 2.639 123.062 120.400 0.038 0.000 2.355 55 K HA 0.101 4.473 4.320 0.087 0.000 0.270 55 K C -1.614 175.045 176.600 0.097 0.000 1.003 55 K CA -1.329 54.990 56.287 0.053 0.000 0.957 55 K CB 0.715 33.249 32.500 0.056 0.000 0.939 55 K HN 0.248 nan 8.250 nan 0.000 0.482 56 P HA -0.276 nan 4.420 nan 0.000 0.216 56 P C 0.883 178.358 177.300 0.292 0.000 1.150 56 P CA 1.463 64.736 63.100 0.289 0.000 0.843 56 P CB 0.077 31.976 31.700 0.332 0.000 0.787 57 E N -1.227 119.074 120.200 0.167 0.000 2.153 57 E HA -0.142 4.261 4.350 0.087 0.000 0.194 57 E C 1.267 177.949 176.600 0.136 0.000 0.988 57 E CA 1.504 57.978 56.400 0.123 0.000 0.811 57 E CB -1.389 28.358 29.700 0.077 0.000 0.746 57 E HN 0.164 nan 8.360 nan 0.000 0.466 58 T N 1.070 115.704 114.554 0.133 0.000 2.857 58 T HA -0.043 4.359 4.350 0.087 0.000 0.266 58 T C 2.077 176.865 174.700 0.146 0.000 1.048 58 T CA 1.060 63.235 62.100 0.125 0.000 1.139 58 T CB -0.092 68.838 68.868 0.103 0.000 0.874 58 T HN 0.033 nan 8.240 nan 0.000 0.455 59 V N 1.916 121.932 119.914 0.171 0.000 2.295 59 V HA -0.173 3.999 4.120 0.087 0.000 0.246 59 V C 2.665 178.924 176.094 0.276 0.000 1.049 59 V CA 1.685 64.092 62.300 0.179 0.000 1.024 59 V CB -0.568 31.321 31.823 0.111 0.000 0.648 59 V HN 0.257 nan 8.190 nan 0.000 0.447 60 R N 1.257 121.980 120.500 0.373 0.000 2.096 60 R HA -0.076 4.316 4.340 0.087 0.000 0.235 60 R C 2.086 178.488 176.300 0.170 0.000 1.127 60 R CA 1.914 58.185 56.100 0.285 0.000 0.968 60 R CB -1.003 29.370 30.300 0.122 0.000 0.861 60 R HN 0.442 nan 8.270 nan 0.000 0.440 61 A N -0.487 122.420 122.820 0.145 0.000 2.015 61 A HA -0.115 4.257 4.320 0.087 0.000 0.219 61 A C 2.038 179.694 177.584 0.119 0.000 1.163 61 A CA 1.795 53.901 52.037 0.114 0.000 0.646 61 A CB -1.054 18.012 19.000 0.109 0.000 0.806 61 A HN 0.626 nan 8.150 nan 0.000 0.448 62 T N -4.212 110.421 114.554 0.132 0.000 3.072 62 T HA 0.311 4.713 4.350 0.087 0.000 0.266 62 T C 1.437 176.204 174.700 0.112 0.000 1.127 62 T CA 1.337 63.509 62.100 0.120 0.000 1.107 62 T CB -0.169 68.769 68.868 0.116 0.000 0.910 62 T HN 1.662 nan 8.240 nan 0.000 0.513 63 G N 0.753 109.627 108.800 0.124 0.000 2.163 63 G HA2 0.069 4.081 3.960 0.087 0.000 0.213 63 G HA3 0.069 4.081 3.960 0.087 0.000 0.213 63 G C 0.226 175.213 174.900 0.145 0.000 0.991 63 G CA -0.169 44.999 45.100 0.115 0.000 0.653 63 G HN 1.124 nan 8.290 nan 0.000 0.518 64 A N 0.181 123.116 122.820 0.192 0.000 2.477 64 A HA 0.542 4.914 4.320 0.087 0.000 0.246 64 A C 1.036 178.803 177.584 0.305 0.000 1.078 64 A CA 0.932 53.105 52.037 0.226 0.000 0.770 64 A CB 0.327 19.445 19.000 0.197 0.000 1.011 64 A HN 0.160 nan 8.150 nan 0.000 0.494 65 D N 0.408 120.953 120.400 0.241 0.000 2.388 65 D HA 0.207 4.900 4.640 0.087 0.000 0.208 65 D C 0.210 176.716 176.300 0.343 0.000 1.035 65 D CA 0.862 55.001 54.000 0.230 0.000 0.875 65 D CB 0.436 41.312 40.800 0.127 0.000 0.984 65 D HN 0.578 nan 8.370 nan 0.000 0.508 66 I N 0.443 121.195 120.570 0.303 0.000 2.841 66 I HA 0.299 4.522 4.170 0.087 0.000 0.298 66 I C -1.684 174.398 176.117 -0.057 0.000 1.304 66 I CA -1.003 60.438 61.300 0.236 0.000 1.019 66 I CB 2.274 40.323 38.000 0.083 0.000 1.282 66 I HN -0.222 nan 8.210 nan 0.000 0.432 67 I N 4.059 124.459 120.570 -0.284 0.000 2.910 67 I HA 0.575 4.797 4.170 0.087 0.000 0.310 67 I C -1.664 174.253 176.117 -0.333 0.000 1.043 67 I CA -0.950 60.069 61.300 -0.468 0.000 1.053 67 I CB 2.037 39.530 38.000 -0.844 0.000 1.242 67 I HN 0.635 nan 8.210 nan 0.000 0.452 68 L N 3.012 124.053 121.223 -0.304 0.000 2.289 68 L HA 0.761 5.153 4.340 0.087 0.000 0.285 68 L C 0.093 176.852 176.870 -0.184 0.000 1.049 68 L CA -0.149 54.558 54.840 -0.221 0.000 0.804 68 L CB 1.242 43.184 42.059 -0.195 0.000 1.195 68 L HN 0.902 nan 8.230 nan 0.000 0.428 69 G N 3.303 112.024 108.800 -0.131 0.000 2.368 69 G HA2 0.295 4.308 3.960 0.087 0.000 0.320 69 G HA3 0.295 4.308 3.960 0.087 0.000 0.320 69 G C -0.875 174.018 174.900 -0.012 0.000 1.158 69 G CA -0.617 44.432 45.100 -0.085 0.000 0.912 69 G HN 0.797 nan 8.290 nan 0.000 0.456 70 N N 1.817 120.532 118.700 0.026 0.000 2.470 70 N HA 0.167 4.959 4.740 0.087 0.000 0.268 70 N C 1.179 176.789 175.510 0.167 0.000 1.136 70 N CA -0.216 52.911 53.050 0.128 0.000 0.961 70 N CB 1.368 39.973 38.487 0.196 0.000 1.067 70 N HN 0.391 nan 8.380 nan 0.000 0.468 71 T N 0.986 115.646 114.554 0.175 0.000 2.894 71 T HA -0.137 4.266 4.350 0.087 0.000 0.258 71 T C 1.524 176.321 174.700 0.160 0.000 1.043 71 T CA 0.653 62.840 62.100 0.145 0.000 1.141 71 T CB -0.343 68.609 68.868 0.140 0.000 0.873 71 T HN 0.553 nan 8.240 nan 0.000 0.449 72 Y N 2.051 122.395 120.300 0.074 0.000 2.081 72 Y HA -0.299 4.303 4.550 0.086 0.000 0.280 72 Y C 2.481 178.343 175.900 -0.063 0.000 1.163 72 Y CA 1.762 59.838 58.100 -0.040 0.000 1.135 72 Y CB -0.485 37.875 38.460 -0.167 0.000 0.970 72 Y HN 0.409 nan 8.280 nan 0.000 0.498 73 H N -0.361 118.753 119.070 0.073 0.000 2.326 73 H HA -0.123 4.487 4.556 0.089 0.000 0.301 73 H C 2.399 177.694 175.328 -0.055 0.000 1.081 73 H CA 1.802 57.835 56.048 -0.024 0.000 1.334 73 H CB -0.467 29.351 29.762 0.094 0.000 1.385 73 H HN 0.376 nan 8.280 nan 0.000 0.504 74 L N 1.017 122.312 121.223 0.119 0.000 2.042 74 L HA -0.228 4.164 4.340 0.087 0.000 0.210 74 L C 2.949 179.813 176.870 -0.011 0.000 1.076 74 L CA 1.480 56.351 54.840 0.052 0.000 0.749 74 L CB -0.502 41.588 42.059 0.051 0.000 0.893 74 L HN 0.315 nan 8.230 nan 0.000 0.432 75 M N -1.015 118.565 119.600 -0.033 0.000 2.296 75 M HA -0.139 4.393 4.480 0.087 0.000 0.265 75 M C 1.951 178.204 176.300 -0.078 0.000 1.064 75 M CA 1.812 57.084 55.300 -0.046 0.000 1.109 75 M CB -0.243 32.349 32.600 -0.014 0.000 1.396 75 M HN 0.186 nan 8.290 nan 0.000 0.430 76 L N 0.666 121.810 121.223 -0.132 0.000 2.102 76 L HA 0.153 4.545 4.340 0.087 0.000 0.202 76 L C 1.445 178.279 176.870 -0.061 0.000 1.076 76 L CA 0.885 55.650 54.840 -0.124 0.000 0.761 76 L CB -0.432 41.495 42.059 -0.220 0.000 0.921 76 L HN 0.483 nan 8.230 nan 0.000 0.444 77 R N 0.161 120.644 120.500 -0.028 0.000 2.515 77 R HA 0.383 4.776 4.340 0.087 0.000 0.278 77 R C -2.625 173.701 176.300 0.043 0.000 1.107 77 R CA -1.105 55.000 56.100 0.009 0.000 0.945 77 R CB -0.428 29.890 30.300 0.029 0.000 1.219 77 R HN -0.147 nan 8.270 nan 0.000 0.434 78 P HA 0.221 nan 4.420 nan 0.000 0.255 78 P C 0.383 177.647 177.300 -0.059 0.000 1.248 78 P CA 0.870 63.965 63.100 -0.008 0.000 0.807 78 P CB 0.689 32.374 31.700 -0.025 0.000 1.150 79 G N -0.099 108.660 108.800 -0.069 0.000 3.069 79 G HA2 0.094 4.106 3.960 0.087 0.000 0.686 79 G HA3 0.094 4.106 3.960 0.087 0.000 0.686 79 G C 0.663 175.501 174.900 -0.103 0.000 1.161 79 G CA -0.427 44.626 45.100 -0.079 0.000 0.804 79 G HN 0.159 nan 8.290 nan 0.000 0.608 80 A N 1.520 124.293 122.820 -0.079 0.000 1.877 80 A HA 0.099 4.471 4.320 0.087 0.000 0.216 80 A C 2.096 179.620 177.584 -0.099 0.000 1.186 80 A CA 2.420 54.407 52.037 -0.083 0.000 0.620 80 A CB -0.379 18.591 19.000 -0.050 0.000 0.822 80 A HN 0.909 nan 8.150 nan 0.000 0.443 81 E N -0.535 119.616 120.200 -0.081 0.000 2.085 81 E HA -0.201 4.202 4.350 0.087 0.000 0.194 81 E C 2.168 178.707 176.600 -0.101 0.000 0.994 81 E CA 1.540 57.893 56.400 -0.078 0.000 0.801 81 E CB -0.236 29.429 29.700 -0.059 0.000 0.743 81 E HN 0.639 nan 8.360 nan 0.000 0.453 82 R N 0.487 120.917 120.500 -0.118 0.000 2.073 82 R HA -0.124 4.268 4.340 0.087 0.000 0.234 82 R C 2.202 178.367 176.300 -0.225 0.000 1.134 82 R CA 1.493 57.506 56.100 -0.144 0.000 0.952 82 R CB -0.349 29.867 30.300 -0.140 0.000 0.850 82 R HN 0.177 nan 8.270 nan 0.000 0.433 83 I N 0.822 121.213 120.570 -0.299 0.000 2.286 83 I HA -0.252 3.971 4.170 0.087 0.000 0.248 83 I C 2.527 178.504 176.117 -0.233 0.000 1.115 83 I CA 1.291 62.342 61.300 -0.415 0.000 1.392 83 I CB -0.337 37.428 38.000 -0.392 0.000 1.065 83 I HN 0.356 nan 8.210 nan 0.000 0.418 84 A N 0.554 123.277 122.820 -0.160 0.000 1.930 84 A HA -0.254 4.118 4.320 0.087 0.000 0.217 84 A C 2.359 179.890 177.584 -0.089 0.000 1.175 84 A CA 1.804 53.770 52.037 -0.117 0.000 0.627 84 A CB -0.486 18.445 19.000 -0.114 0.000 0.815 84 A HN 0.348 nan 8.150 nan 0.000 0.443 85 K N -0.230 120.117 120.400 -0.090 0.000 2.147 85 K HA -0.020 4.352 4.320 0.087 0.000 0.205 85 K C 1.355 177.926 176.600 -0.048 0.000 1.049 85 K CA 1.233 57.483 56.287 -0.061 0.000 0.936 85 K CB -0.266 32.199 32.500 -0.059 0.000 0.722 85 K HN 0.491 nan 8.250 nan 0.000 0.446 86 L N -0.767 120.412 121.223 -0.072 0.000 2.591 86 L HA 0.157 4.550 4.340 0.087 0.000 0.228 86 L C 1.061 177.940 176.870 0.015 0.000 1.133 86 L CA 0.512 55.337 54.840 -0.024 0.000 0.880 86 L CB 0.329 42.359 42.059 -0.048 0.000 1.033 86 L HN 0.602 nan 8.230 nan 0.000 0.450 87 G N -0.841 107.954 108.800 -0.008 0.000 2.205 87 G HA2 0.028 4.040 3.960 0.087 0.000 0.180 87 G HA3 0.028 4.040 3.960 0.087 0.000 0.180 87 G C 0.499 175.418 174.900 0.032 0.000 1.004 87 G CA -0.317 44.795 45.100 0.020 0.000 0.670 87 G HN 0.754 nan 8.290 nan 0.000 0.496 88 G N -1.519 107.284 108.800 0.005 0.000 2.662 88 G HA2 0.197 4.210 3.960 0.087 0.000 0.686 88 G HA3 0.197 4.210 3.960 0.087 0.000 0.686 88 G C 0.434 175.396 174.900 0.104 0.000 1.271 88 G CA -0.035 45.084 45.100 0.031 0.000 0.816 88 G HN 1.498 nan 8.290 nan 0.000 0.608 89 L N 0.197 121.481 121.223 0.101 0.000 2.093 89 L HA 0.120 4.513 4.340 0.087 0.000 0.208 89 L C 2.490 179.457 176.870 0.162 0.000 1.085 89 L CA 2.954 57.867 54.840 0.122 0.000 0.755 89 L CB -0.857 41.203 42.059 0.002 0.000 0.904 89 L HN 0.739 nan 8.230 nan 0.000 0.435 90 H N -1.794 117.366 119.070 0.151 0.000 2.353 90 H HA -0.110 4.498 4.556 0.085 0.000 0.300 90 H C 2.535 177.953 175.328 0.151 0.000 1.090 90 H CA 1.778 57.930 56.048 0.172 0.000 1.327 90 H CB -0.336 29.504 29.762 0.130 0.000 1.383 90 H HN 0.403 nan 8.280 nan 0.000 0.508 91 S N -0.423 115.437 115.700 0.267 0.000 2.368 91 S HA -0.170 4.352 4.470 0.087 0.000 0.224 91 S C 2.030 176.756 174.600 0.209 0.000 1.029 91 S CA 0.898 59.210 58.200 0.188 0.000 0.988 91 S CB -0.470 62.817 63.200 0.145 0.000 0.838 91 S HN 0.352 nan 8.310 nan 0.000 0.462 92 F N 3.155 123.143 119.950 0.062 0.000 2.095 92 F HA -0.071 4.512 4.527 0.095 0.000 0.298 92 F C 2.166 177.993 175.800 0.044 0.000 1.104 92 F CA 2.192 60.216 58.000 0.040 0.000 1.232 92 F CB -0.519 38.496 39.000 0.025 0.000 0.987 92 F HN 0.408 nan 8.300 nan 0.000 0.475 93 M N -1.609 118.031 119.600 0.066 0.000 2.509 93 M HA 0.396 4.929 4.480 0.087 0.000 0.250 93 M C 1.337 177.660 176.300 0.039 0.000 1.132 93 M CA 1.034 56.305 55.300 -0.048 0.000 1.080 93 M CB 0.093 32.699 32.600 0.009 0.000 1.408 93 M HN 0.207 nan 8.290 nan 0.000 0.484 94 G N 1.411 110.274 108.800 0.104 0.000 2.149 94 G HA2 -0.241 3.771 3.960 0.087 0.000 0.235 94 G HA3 -0.241 3.771 3.960 0.087 0.000 0.235 94 G C -0.730 174.292 174.900 0.202 0.000 1.018 94 G CA 0.196 45.366 45.100 0.116 0.000 0.728 94 G HN 0.757 nan 8.290 nan 0.000 0.508 95 W N 1.818 123.146 121.300 0.048 0.000 2.411 95 W HA 0.531 5.233 4.660 0.070 0.000 0.317 95 W C -0.015 176.601 176.519 0.161 0.000 1.030 95 W CA -0.133 57.250 57.345 0.063 0.000 1.239 95 W CB 1.335 30.805 29.460 0.016 0.000 1.304 95 W HN 0.254 nan 8.180 nan 0.000 0.437 96 D N 3.699 123.933 120.400 -0.277 0.000 2.395 96 D HA 0.116 4.808 4.640 0.087 0.000 0.213 96 D C 0.334 176.492 176.300 -0.238 0.000 1.110 96 D CA 0.002 53.923 54.000 -0.133 0.000 0.835 96 D CB 0.340 41.054 40.800 -0.144 0.000 0.965 96 D HN 0.214 nan 8.370 nan 0.000 0.505 97 R N 0.193 120.336 120.500 -0.594 0.000 2.606 97 R HA 0.507 4.899 4.340 0.087 0.000 0.249 97 R C -2.434 174.032 176.300 0.277 0.000 1.127 97 R CA -1.985 53.938 56.100 -0.294 0.000 1.133 97 R CB 0.262 30.196 30.300 -0.610 0.000 1.243 97 R HN -0.042 nan 8.270 nan 0.000 0.558 98 P HA 0.025 nan 4.420 nan 0.000 0.268 98 P C -0.821 176.756 177.300 0.462 0.000 1.208 98 P CA 0.668 63.991 63.100 0.372 0.000 0.777 98 P CB 0.446 32.267 31.700 0.202 0.000 0.875 99 I N 2.251 123.006 120.570 0.307 0.000 2.499 99 I HA 0.343 4.565 4.170 0.087 0.000 0.288 99 I C -0.300 175.809 176.117 -0.013 0.000 1.048 99 I CA -0.913 60.420 61.300 0.056 0.000 1.062 99 I CB 1.855 39.779 38.000 -0.127 0.000 1.238 99 I HN 0.169 nan 8.210 nan 0.000 0.426 100 L N 6.610 127.767 121.223 -0.110 0.000 2.289 100 L HA 0.560 4.952 4.340 0.087 0.000 0.285 100 L C 0.044 176.845 176.870 -0.116 0.000 1.049 100 L CA -0.016 54.726 54.840 -0.163 0.000 0.804 100 L CB 1.339 43.221 42.059 -0.295 0.000 1.195 100 L HN 0.710 nan 8.230 nan 0.000 0.428 101 T N -0.107 114.406 114.554 -0.068 0.000 2.824 101 T HA 0.494 4.896 4.350 0.087 0.000 0.280 101 T C -0.470 174.238 174.700 0.013 0.000 0.995 101 T CA -1.009 61.081 62.100 -0.018 0.000 1.009 101 T CB 1.385 70.264 68.868 0.019 0.000 0.955 101 T HN 0.613 nan 8.240 nan 0.000 0.452 102 D N 1.222 121.649 120.400 0.045 0.000 2.411 102 D HA 0.228 4.920 4.640 0.087 0.000 0.251 102 D C 1.326 177.697 176.300 0.119 0.000 1.201 102 D CA -0.571 53.477 54.000 0.080 0.000 0.996 102 D CB 0.501 41.350 40.800 0.083 0.000 1.101 102 D HN 0.510 nan 8.370 nan 0.000 0.504 103 S N -1.858 113.932 115.700 0.150 0.000 2.528 103 S HA 0.271 4.793 4.470 0.087 0.000 0.219 103 S C 1.721 176.497 174.600 0.294 0.000 0.985 103 S CA 0.408 58.752 58.200 0.239 0.000 0.914 103 S CB -0.493 62.887 63.200 0.300 0.000 0.776 103 S HN 1.289 nan 8.310 nan 0.000 0.526 104 G N 0.049 108.993 108.800 0.240 0.000 2.194 104 G HA2 -0.179 3.833 3.960 0.087 0.000 0.236 104 G HA3 -0.179 3.833 3.960 0.087 0.000 0.236 104 G C 0.912 175.937 174.900 0.209 0.000 0.987 104 G CA 0.085 45.334 45.100 0.248 0.000 0.635 104 G HN 0.952 nan 8.290 nan 0.000 0.520 105 G N 0.039 108.961 108.800 0.204 0.000 2.426 105 G HA2 0.250 4.262 3.960 0.087 0.000 0.214 105 G HA3 0.250 4.262 3.960 0.087 0.000 0.214 105 G C 1.427 176.305 174.900 -0.037 0.000 1.156 105 G CA 1.290 46.441 45.100 0.084 0.000 0.802 105 G HN 0.649 nan 8.290 nan 0.000 0.534 106 F N 1.699 121.580 119.950 -0.115 0.000 2.095 106 F HA -0.123 4.456 4.527 0.087 0.000 0.298 106 F C 2.754 178.430 175.800 -0.206 0.000 1.104 106 F CA 1.945 59.865 58.000 -0.133 0.000 1.232 106 F CB -0.114 38.828 39.000 -0.096 0.000 0.987 106 F HN 0.137 nan 8.300 nan 0.000 0.475 107 Q N 0.125 119.756 119.800 -0.281 0.000 2.224 107 Q HA -0.087 4.305 4.340 0.087 0.000 0.203 107 Q C 2.442 177.848 176.000 -0.991 0.000 0.970 107 Q CA 1.803 57.206 55.803 -0.666 0.000 0.865 107 Q CB -0.699 27.653 28.738 -0.644 0.000 0.922 107 Q HN 0.577 nan 8.270 nan 0.000 0.445 108 V N -2.523 116.963 119.914 -0.714 0.000 2.255 108 V HA -0.079 4.093 4.120 0.087 0.000 0.243 108 V C 1.283 177.116 176.094 -0.435 0.000 1.038 108 V CA 0.838 62.751 62.300 -0.646 0.000 1.008 108 V CB -0.497 30.921 31.823 -0.676 0.000 0.645 108 V HN 0.188 nan 8.190 nan 0.000 0.449 118 S N -0.832 115.005 115.700 0.228 0.000 2.811 118 S HA 0.716 5.238 4.470 0.087 0.000 0.311 118 S C 0.804 175.607 174.600 0.338 0.000 1.152 118 S CA 0.113 58.440 58.200 0.211 0.000 0.864 118 S CB 1.675 64.966 63.200 0.153 0.000 1.226 118 S HN 0.878 nan 8.310 nan 0.000 0.541 119 E N 0.421 120.788 120.200 0.279 0.000 2.204 119 E HA -0.099 4.303 4.350 0.087 0.000 0.195 119 E C 1.413 178.303 176.600 0.484 0.000 0.990 119 E CA 1.371 58.003 56.400 0.387 0.000 0.821 119 E CB -0.145 29.694 29.700 0.230 0.000 0.750 119 E HN 0.557 nan 8.360 nan 0.000 0.477 120 E N -0.568 119.790 120.200 0.264 0.000 2.216 120 E HA 0.135 4.538 4.350 0.087 0.000 0.192 120 E C 0.956 177.537 176.600 -0.032 0.000 0.988 120 E CA 0.935 57.402 56.400 0.111 0.000 0.834 120 E CB 0.531 30.263 29.700 0.054 0.000 0.772 120 E HN 0.303 nan 8.360 nan 0.000 0.479 121 G N -0.464 108.391 108.800 0.092 0.000 2.347 121 G HA2 0.040 4.053 3.960 0.087 0.000 0.224 121 G HA3 0.040 4.053 3.960 0.087 0.000 0.224 121 G C -1.558 173.466 174.900 0.208 0.000 1.318 121 G CA -0.195 44.897 45.100 -0.014 0.000 1.016 121 G HN 0.144 nan 8.290 nan 0.000 0.469 122 V N 0.985 121.020 119.914 0.202 0.000 2.760 122 V HA 0.827 4.999 4.120 0.087 0.000 0.309 122 V C -0.009 176.248 176.094 0.271 0.000 1.077 122 V CA 0.637 63.096 62.300 0.265 0.000 0.910 122 V CB 1.849 33.868 31.823 0.326 0.000 1.008 122 V HN 1.861 nan 8.190 nan 0.000 0.424 123 T N 4.121 118.805 114.554 0.217 0.000 2.859 123 T HA 0.861 5.264 4.350 0.087 0.000 0.281 123 T C -0.669 174.167 174.700 0.228 0.000 1.005 123 T CA -0.393 61.787 62.100 0.133 0.000 1.025 123 T CB 1.384 70.272 68.868 0.034 0.000 0.977 123 T HN 1.219 nan 8.240 nan 0.000 0.458 135 L N 3.700 124.967 121.223 0.073 0.000 2.376 135 L HA 1.001 5.393 4.340 0.087 0.000 0.275 135 L C 0.178 176.816 176.870 -0.387 0.000 0.987 135 L CA -0.076 54.727 54.840 -0.063 0.000 0.828 135 L CB 2.138 44.304 42.059 0.179 0.000 1.249 135 L HN 1.483 nan 8.230 nan 0.000 0.409 136 S N 3.621 118.916 115.700 -0.674 0.000 2.667 136 S HA 0.728 5.250 4.470 0.087 0.000 0.292 136 S C -2.416 171.495 174.600 -1.149 0.000 1.126 136 S CA -1.367 56.314 58.200 -0.864 0.000 0.881 136 S CB 1.735 64.669 63.200 -0.443 0.000 1.132 136 S HN 0.380 nan 8.310 nan 0.000 0.492 137 P HA -0.149 nan 4.420 nan 0.000 0.216 137 P C 0.951 178.077 177.300 -0.291 0.000 1.157 137 P CA 1.645 64.472 63.100 -0.454 0.000 0.880 137 P CB -0.020 31.551 31.700 -0.216 0.000 0.791 138 E N -1.269 118.782 120.200 -0.248 0.000 2.072 138 E HA -0.179 4.223 4.350 0.087 0.000 0.191 138 E C 2.142 178.659 176.600 -0.138 0.000 0.985 138 E CA 1.004 57.322 56.400 -0.137 0.000 0.801 138 E CB -0.566 29.068 29.700 -0.109 0.000 0.750 138 E HN 0.026 nan 8.360 nan 0.000 0.452 139 R N 0.337 120.716 120.500 -0.203 0.000 2.092 139 R HA 0.017 4.409 4.340 0.087 0.000 0.231 139 R C 2.274 178.491 176.300 -0.138 0.000 1.119 139 R CA 1.597 57.603 56.100 -0.157 0.000 0.970 139 R CB -0.845 29.352 30.300 -0.171 0.000 0.864 139 R HN 0.119 nan 8.270 nan 0.000 0.440 140 S N -0.204 115.350 115.700 -0.244 0.000 2.353 140 S HA -0.073 4.449 4.470 0.087 0.000 0.222 140 S C 1.786 176.388 174.600 0.004 0.000 1.035 140 S CA 1.362 59.489 58.200 -0.122 0.000 1.025 140 S CB -0.254 62.830 63.200 -0.194 0.000 0.902 140 S HN 0.305 nan 8.310 nan 0.000 0.440 141 I N 1.914 122.491 120.570 0.012 0.000 2.286 141 I HA -0.109 4.113 4.170 0.087 0.000 0.248 141 I C 2.503 178.674 176.117 0.090 0.000 1.115 141 I CA 1.395 62.753 61.300 0.096 0.000 1.392 141 I CB -1.525 36.547 38.000 0.120 0.000 1.065 141 I HN 0.529 nan 8.210 nan 0.000 0.418 142 E N 1.069 121.291 120.200 0.038 0.000 2.077 142 E HA -0.204 4.198 4.350 0.087 0.000 0.193 142 E C 2.420 179.067 176.600 0.077 0.000 0.989 142 E CA 1.160 57.595 56.400 0.059 0.000 0.800 142 E CB -0.018 29.689 29.700 0.011 0.000 0.746 142 E HN 0.431 nan 8.360 nan 0.000 0.452 143 I N 0.955 121.547 120.570 0.036 0.000 2.179 143 I HA -0.316 3.906 4.170 0.087 0.000 0.242 143 I C 2.636 178.779 176.117 0.043 0.000 1.088 143 I CA 1.346 62.662 61.300 0.026 0.000 1.357 143 I CB -0.285 37.726 38.000 0.019 0.000 1.051 143 I HN 0.204 nan 8.210 nan 0.000 0.409 144 Q N -0.489 119.356 119.800 0.076 0.000 2.124 144 Q HA -0.269 4.124 4.340 0.087 0.000 0.202 144 Q C 2.215 178.276 176.000 0.102 0.000 0.977 144 Q CA 1.555 57.412 55.803 0.090 0.000 0.850 144 Q CB -0.403 28.408 28.738 0.122 0.000 0.901 144 Q HN 0.632 nan 8.270 nan 0.000 0.429 145 H N 0.928 120.017 119.070 0.033 0.000 2.321 145 H HA -0.115 4.494 4.556 0.088 0.000 0.300 145 H C 2.033 177.364 175.328 0.004 0.000 1.087 145 H CA 1.233 57.286 56.048 0.008 0.000 1.319 145 H CB 0.034 29.781 29.762 -0.025 0.000 1.379 145 H HN 0.207 nan 8.280 nan 0.000 0.501 146 L N 0.573 121.689 121.223 -0.177 0.000 2.079 146 L HA -0.214 4.178 4.340 0.087 0.000 0.210 146 L C 2.818 179.585 176.870 -0.171 0.000 1.081 146 L CA 0.817 55.528 54.840 -0.215 0.000 0.752 146 L CB -0.278 41.731 42.059 -0.084 0.000 0.896 146 L HN 0.290 nan 8.230 nan 0.000 0.433 147 L N -0.607 120.560 121.223 -0.093 0.000 2.217 147 L HA -0.010 4.383 4.340 0.087 0.000 0.211 147 L C 1.477 178.340 176.870 -0.013 0.000 1.107 147 L CA 0.778 55.589 54.840 -0.050 0.000 0.783 147 L CB -0.664 41.385 42.059 -0.017 0.000 0.919 147 L HN 0.528 nan 8.230 nan 0.000 0.442 148 G N 0.392 109.172 108.800 -0.033 0.000 2.142 148 G HA2 -0.276 3.736 3.960 0.087 0.000 0.225 148 G HA3 -0.276 3.736 3.960 0.087 0.000 0.225 148 G C 0.336 175.346 174.900 0.183 0.000 1.015 148 G CA 0.347 45.474 45.100 0.045 0.000 0.716 148 G HN 0.356 nan 8.290 nan 0.000 0.508 149 S N -0.544 115.235 115.700 0.131 0.000 2.558 149 S HA 0.277 4.799 4.470 0.087 0.000 0.288 149 S C 1.359 176.068 174.600 0.182 0.000 1.318 149 S CA 0.803 59.090 58.200 0.145 0.000 1.056 149 S CB 0.541 63.796 63.200 0.092 0.000 0.853 149 S HN 0.288 nan 8.310 nan 0.000 0.505 150 D N 2.764 123.275 120.400 0.184 0.000 2.201 150 D HA 0.144 4.836 4.640 0.087 0.000 0.209 150 D C 0.249 176.613 176.300 0.107 0.000 0.961 150 D CA 0.950 55.047 54.000 0.162 0.000 0.861 150 D CB 0.176 41.081 40.800 0.175 0.000 0.997 150 D HN 0.528 nan 8.370 nan 0.000 0.486 151 I N 2.078 122.650 120.570 0.003 0.000 2.382 151 I HA 0.172 4.394 4.170 0.087 0.000 0.286 151 I C -0.544 175.495 176.117 -0.131 0.000 1.002 151 I CA -0.631 60.571 61.300 -0.164 0.000 1.135 151 I CB 2.442 40.173 38.000 -0.448 0.000 1.288 151 I HN -0.358 nan 8.210 nan 0.000 0.448 152 V N 6.818 126.697 119.914 -0.059 0.000 2.394 152 V HA 0.378 4.551 4.120 0.087 0.000 0.282 152 V C 0.341 176.416 176.094 -0.030 0.000 1.031 152 V CA -0.550 61.769 62.300 0.032 0.000 0.881 152 V CB 1.533 33.486 31.823 0.216 0.000 0.982 152 V HN 0.579 nan 8.190 nan 0.000 0.451 153 M N 3.899 123.509 119.600 0.017 0.000 2.144 153 M HA 0.482 5.014 4.480 0.087 0.000 0.356 153 M C 0.437 176.787 176.300 0.084 0.000 1.217 153 M CA -0.502 54.822 55.300 0.040 0.000 1.087 153 M CB 1.030 33.667 32.600 0.062 0.000 1.609 153 M HN 0.746 nan 8.290 nan 0.000 0.467 154 A N 3.560 126.409 122.820 0.050 0.000 2.555 154 A HA 0.108 4.481 4.320 0.087 0.000 0.233 154 A C -0.414 177.282 177.584 0.187 0.000 1.060 154 A CA -0.002 52.103 52.037 0.113 0.000 0.759 154 A CB -0.118 18.886 19.000 0.005 0.000 0.995 154 A HN 0.740 nan 8.150 nan 0.000 0.506 155 F N 2.694 122.702 119.950 0.097 0.000 2.424 155 F HA 0.407 4.986 4.527 0.086 0.000 0.356 155 F C 0.221 176.198 175.800 0.294 0.000 1.110 155 F CA -0.336 57.739 58.000 0.125 0.000 1.161 155 F CB 0.589 39.596 39.000 0.012 0.000 1.115 155 F HN 0.744 nan 8.300 nan 0.000 0.507 156 D N 3.690 124.022 120.400 -0.114 0.000 2.467 156 D HA 0.219 4.911 4.640 0.087 0.000 0.245 156 D C -1.327 174.922 176.300 -0.086 0.000 1.038 156 D CA -0.858 53.154 54.000 0.020 0.000 1.038 156 D CB 1.143 41.924 40.800 -0.031 0.000 1.278 156 D HN 0.595 nan 8.370 nan 0.000 0.564 157 E N 0.177 120.331 120.200 -0.076 0.000 2.146 157 E HA 0.364 4.767 4.350 0.087 0.000 0.282 157 E C -0.678 175.876 176.600 -0.077 0.000 0.989 157 E CA -0.857 55.473 56.400 -0.116 0.000 0.799 157 E CB 1.280 30.774 29.700 -0.342 0.000 1.088 157 E HN 0.221 nan 8.360 nan 0.000 0.397 158 V N 4.985 124.882 119.914 -0.028 0.000 2.458 158 V HA -0.021 4.151 4.120 0.087 0.000 0.287 158 V C 0.178 176.279 176.094 0.010 0.000 1.009 158 V CA 0.517 62.831 62.300 0.023 0.000 1.091 158 V CB 0.598 32.441 31.823 0.033 0.000 0.960 158 V HN 0.718 nan 8.190 nan 0.000 0.476 159 T N 8.880 123.447 114.554 0.023 0.000 2.728 159 T HA 0.317 4.719 4.350 0.087 0.000 0.296 159 T C -1.788 172.955 174.700 0.072 0.000 0.940 159 T CA -0.714 61.407 62.100 0.036 0.000 1.013 159 T CB 0.973 69.868 68.868 0.045 0.000 0.912 159 T HN 0.596 nan 8.240 nan 0.000 0.484 160 P HA 0.174 nan 4.420 nan 0.000 0.272 160 P C -1.239 176.136 177.300 0.126 0.000 1.230 160 P CA -0.525 62.625 63.100 0.083 0.000 0.788 160 P CB 0.682 32.405 31.700 0.038 0.000 0.949 161 Y N 2.664 122.976 120.300 0.019 0.000 2.352 161 Y HA 0.464 5.066 4.550 0.088 0.000 0.339 161 Y C -2.075 173.831 175.900 0.010 0.000 0.992 161 Y CA -2.149 55.957 58.100 0.009 0.000 1.100 161 Y CB 0.951 39.408 38.460 -0.005 0.000 1.192 161 Y HN 0.319 nan 8.280 nan 0.000 0.458 162 P HA 0.663 nan 4.420 nan 0.000 0.278 162 P C -1.800 175.360 177.300 -0.232 0.000 1.258 162 P CA -0.610 61.981 63.100 -0.847 0.000 0.811 162 P CB 1.694 32.891 31.700 -0.838 0.000 1.063 163 A N 0.392 123.170 122.820 -0.070 0.000 2.422 163 A HA 0.618 4.990 4.320 0.087 0.000 0.302 163 A C 0.189 177.874 177.584 0.168 0.000 1.041 163 A CA -0.502 51.573 52.037 0.063 0.000 0.708 163 A CB 0.955 20.026 19.000 0.117 0.000 1.257 163 A HN 0.682 nan 8.150 nan 0.000 0.414 164 T N 0.284 114.888 114.554 0.083 0.000 2.813 164 T HA 0.393 4.796 4.350 0.087 0.000 0.297 164 T C -1.753 172.931 174.700 -0.026 0.000 1.036 164 T CA -0.889 61.244 62.100 0.055 0.000 1.044 164 T CB 0.439 69.300 68.868 -0.012 0.000 0.993 164 T HN 0.259 nan 8.240 nan 0.000 0.535 165 P HA -0.131 nan 4.420 nan 0.000 0.215 165 P C 1.994 179.130 177.300 -0.273 0.000 1.153 165 P CA 1.397 64.134 63.100 -0.605 0.000 0.853 165 P CB -0.154 31.165 31.700 -0.635 0.000 0.788 166 S N -0.932 114.669 115.700 -0.166 0.000 2.368 166 S HA -0.175 4.347 4.470 0.087 0.000 0.225 166 S C 2.076 176.634 174.600 -0.071 0.000 1.030 166 S CA 1.184 59.320 58.200 -0.106 0.000 0.999 166 S CB -0.520 62.634 63.200 -0.078 0.000 0.844 166 S HN -0.043 nan 8.310 nan 0.000 0.459 167 R N 0.304 120.775 120.500 -0.047 0.000 2.073 167 R HA 0.158 4.551 4.340 0.087 0.000 0.229 167 R C 2.711 179.008 176.300 -0.005 0.000 1.120 167 R CA 1.131 57.217 56.100 -0.023 0.000 0.967 167 R CB -0.564 29.731 30.300 -0.008 0.000 0.862 167 R HN 0.523 nan 8.270 nan 0.000 0.436 168 A N 0.940 123.779 122.820 0.031 0.000 1.902 168 A HA -0.124 4.249 4.320 0.087 0.000 0.217 168 A C 2.296 179.897 177.584 0.029 0.000 1.181 168 A CA 1.713 53.801 52.037 0.084 0.000 0.623 168 A CB -0.635 18.523 19.000 0.264 0.000 0.818 168 A HN 0.414 nan 8.150 nan 0.000 0.443 169 A N -0.527 122.281 122.820 -0.020 0.000 1.877 169 A HA -0.074 4.298 4.320 0.087 0.000 0.216 169 A C 2.457 180.013 177.584 -0.047 0.000 1.186 169 A CA 2.082 54.097 52.037 -0.037 0.000 0.620 169 A CB -0.971 17.987 19.000 -0.070 0.000 0.822 169 A HN 0.450 nan 8.150 nan 0.000 0.443 170 S N -0.448 115.219 115.700 -0.055 0.000 2.370 170 S HA -0.161 4.361 4.470 0.087 0.000 0.226 170 S C 2.341 176.882 174.600 -0.098 0.000 1.033 170 S CA 1.578 59.738 58.200 -0.068 0.000 1.011 170 S CB -0.388 62.776 63.200 -0.061 0.000 0.852 170 S HN 0.670 nan 8.310 nan 0.000 0.457 171 S N 0.898 116.545 115.700 -0.088 0.000 2.368 171 S HA -0.017 4.505 4.470 0.087 0.000 0.224 171 S C 1.949 176.467 174.600 -0.138 0.000 1.029 171 S CA 0.988 59.112 58.200 -0.127 0.000 0.988 171 S CB -0.348 62.805 63.200 -0.078 0.000 0.838 171 S HN 0.424 nan 8.310 nan 0.000 0.462 172 M N 1.341 120.897 119.600 -0.073 0.000 2.117 172 M HA -0.095 4.437 4.480 0.087 0.000 0.262 172 M C 1.689 177.940 176.300 -0.081 0.000 1.065 172 M CA 1.809 57.074 55.300 -0.059 0.000 1.114 172 M CB -0.960 31.634 32.600 -0.009 0.000 1.361 172 M HN 0.375 nan 8.290 nan 0.000 0.408 173 E N -0.238 119.912 120.200 -0.084 0.000 2.077 173 E HA -0.239 4.163 4.350 0.087 0.000 0.193 173 E C 2.119 178.639 176.600 -0.133 0.000 0.989 173 E CA 1.556 57.909 56.400 -0.078 0.000 0.800 173 E CB -0.298 29.364 29.700 -0.063 0.000 0.746 173 E HN 0.538 nan 8.360 nan 0.000 0.452 174 R N 0.778 121.137 120.500 -0.235 0.000 2.073 174 R HA -0.123 4.269 4.340 0.087 0.000 0.234 174 R C 2.251 178.219 176.300 -0.553 0.000 1.134 174 R CA 1.800 57.629 56.100 -0.451 0.000 0.952 174 R CB -0.166 29.772 30.300 -0.604 0.000 0.850 174 R HN -0.020 nan 8.270 nan 0.000 0.433 175 S N 0.561 116.025 115.700 -0.392 0.000 2.383 175 S HA -0.142 4.380 4.470 0.087 0.000 0.229 175 S C 1.866 176.466 174.600 -0.002 0.000 1.030 175 S CA 1.552 59.643 58.200 -0.181 0.000 1.002 175 S CB -0.101 63.036 63.200 -0.105 0.000 0.829 175 S HN 0.330 nan 8.310 nan 0.000 0.467 176 M N 0.989 120.581 119.600 -0.013 0.000 2.200 176 M HA 0.050 4.582 4.480 0.087 0.000 0.265 176 M C 2.026 178.399 176.300 0.123 0.000 1.066 176 M CA 1.173 56.516 55.300 0.070 0.000 1.127 176 M CB -1.154 31.478 32.600 0.053 0.000 1.379 176 M HN 0.260 nan 8.290 nan 0.000 0.420 177 R N -0.913 119.637 120.500 0.083 0.000 2.096 177 R HA -0.184 4.208 4.340 0.087 0.000 0.235 177 R C 2.050 178.563 176.300 0.354 0.000 1.127 177 R CA 1.374 57.575 56.100 0.168 0.000 0.968 177 R CB -0.269 30.104 30.300 0.123 0.000 0.861 177 R HN 0.379 nan 8.270 nan 0.000 0.440 178 W N 0.457 121.827 121.300 0.117 0.000 2.467 178 W HA 0.103 4.815 4.660 0.087 0.000 0.275 178 W C 2.325 178.947 176.519 0.172 0.000 1.239 178 W CA 0.315 57.757 57.345 0.160 0.000 1.266 178 W CB -0.788 28.789 29.460 0.195 0.000 1.112 178 W HN 0.167 nan 8.180 nan 0.000 0.576 179 A N 0.468 123.515 122.820 0.379 0.000 1.877 179 A HA -0.233 4.140 4.320 0.087 0.000 0.216 179 A C 2.066 179.876 177.584 0.376 0.000 1.186 179 A CA 2.332 54.575 52.037 0.343 0.000 0.620 179 A CB -0.676 18.492 19.000 0.279 0.000 0.822 179 A HN 0.074 nan 8.150 nan 0.000 0.443 180 K N 0.290 120.859 120.400 0.283 0.000 2.057 180 K HA -0.083 4.289 4.320 0.087 0.000 0.207 180 K C 2.033 178.734 176.600 0.169 0.000 1.049 180 K CA 1.697 58.099 56.287 0.192 0.000 0.931 180 K CB -0.422 32.167 32.500 0.148 0.000 0.714 180 K HN 0.482 nan 8.250 nan 0.000 0.440 181 R N -0.180 120.438 120.500 0.197 0.000 2.120 181 R HA -0.031 4.362 4.340 0.087 0.000 0.234 181 R C 2.384 178.765 176.300 0.135 0.000 1.123 181 R CA 1.528 57.715 56.100 0.145 0.000 0.975 181 R CB -0.261 30.118 30.300 0.132 0.000 0.866 181 R HN 0.138 nan 8.270 nan 0.000 0.446 182 S N 0.460 116.276 115.700 0.194 0.000 2.355 182 S HA -0.135 4.387 4.470 0.087 0.000 0.222 182 S C 1.792 176.511 174.600 0.198 0.000 1.031 182 S CA 1.223 59.542 58.200 0.198 0.000 0.993 182 S CB -0.164 63.187 63.200 0.250 0.000 0.859 182 S HN 0.219 nan 8.310 nan 0.000 0.453 183 R N 1.950 122.558 120.500 0.181 0.000 2.094 183 R HA -0.126 4.266 4.340 0.087 0.000 0.239 183 R C 1.449 177.809 176.300 0.100 0.000 1.137 183 R CA 2.080 58.214 56.100 0.058 0.000 0.943 183 R CB -0.725 29.514 30.300 -0.101 0.000 0.850 183 R HN 0.234 nan 8.270 nan 0.000 0.433 184 D N -0.077 120.373 120.400 0.083 0.000 2.144 184 D HA -0.071 4.621 4.640 0.087 0.000 0.200 184 D C 1.742 178.088 176.300 0.077 0.000 0.978 184 D CA 1.565 55.605 54.000 0.067 0.000 0.833 184 D CB -0.433 40.396 40.800 0.050 0.000 0.961 184 D HN 0.409 nan 8.370 nan 0.000 0.470 185 A N 0.621 123.495 122.820 0.090 0.000 1.877 185 A HA -0.180 4.192 4.320 0.087 0.000 0.216 185 A C 2.136 179.775 177.584 0.092 0.000 1.186 185 A CA 1.090 53.167 52.037 0.066 0.000 0.620 185 A CB -1.121 17.911 19.000 0.054 0.000 0.822 185 A HN 0.243 nan 8.150 nan 0.000 0.443 186 F N 1.267 121.215 119.950 -0.003 0.000 2.095 186 F HA -0.231 4.348 4.527 0.086 0.000 0.298 186 F C 1.694 177.474 175.800 -0.033 0.000 1.104 186 F CA 2.296 60.291 58.000 -0.010 0.000 1.232 186 F CB -0.152 38.863 39.000 0.024 0.000 0.987 186 F HN 0.243 nan 8.300 nan 0.000 0.475 187 D N -0.479 120.043 120.400 0.204 0.000 2.264 187 D HA -0.123 4.569 4.640 0.087 0.000 0.208 187 D C 2.377 178.657 176.300 -0.033 0.000 0.966 187 D CA 1.372 55.421 54.000 0.083 0.000 0.864 187 D CB -0.427 40.434 40.800 0.102 0.000 0.933 187 D HN 0.406 nan 8.370 nan 0.000 0.499 188 S N -0.612 115.064 115.700 -0.040 0.000 2.603 188 S HA 0.001 4.523 4.470 0.087 0.000 0.220 188 S C 0.984 175.515 174.600 -0.115 0.000 0.967 188 S CA -0.235 57.929 58.200 -0.060 0.000 0.920 188 S CB 0.192 63.369 63.200 -0.039 0.000 0.773 188 S HN 0.011 nan 8.310 nan 0.000 0.529 189 R N 0.535 120.922 120.500 -0.189 0.000 2.358 189 R HA 0.486 4.878 4.340 0.087 0.000 0.309 189 R C 1.191 177.324 176.300 -0.278 0.000 1.026 189 R CA 0.238 56.175 56.100 -0.273 0.000 0.909 189 R CB 0.595 30.648 30.300 -0.413 0.000 1.153 189 R HN 0.232 nan 8.270 nan 0.000 0.515 190 K N 2.201 122.489 120.400 -0.185 0.000 2.057 190 K HA -0.170 4.202 4.320 0.087 0.000 0.207 190 K C 1.905 178.417 176.600 -0.146 0.000 1.049 190 K CA 2.057 58.260 56.287 -0.140 0.000 0.931 190 K CB -0.946 31.503 32.500 -0.084 0.000 0.714 190 K HN 0.742 nan 8.250 nan 0.000 0.440 191 E N 0.570 120.687 120.200 -0.138 0.000 2.204 191 E HA -0.217 4.186 4.350 0.087 0.000 0.194 191 E C 2.007 178.547 176.600 -0.101 0.000 0.989 191 E CA 1.490 57.847 56.400 -0.072 0.000 0.824 191 E CB -0.506 29.205 29.700 0.019 0.000 0.756 191 E HN 0.837 nan 8.360 nan 0.000 0.477 192 Q N -0.931 118.721 119.800 -0.248 0.000 2.049 192 Q HA 0.062 4.455 4.340 0.087 0.000 0.198 192 Q C 2.551 178.221 176.000 -0.551 0.000 0.971 192 Q CA 1.199 56.786 55.803 -0.361 0.000 0.833 192 Q CB -0.231 28.174 28.738 -0.554 0.000 0.896 192 Q HN 0.545 nan 8.270 nan 0.000 0.434 193 A N 0.873 123.343 122.820 -0.584 0.000 1.940 193 A HA -0.231 4.141 4.320 0.087 0.000 0.219 193 A C 1.672 179.211 177.584 -0.074 0.000 1.176 193 A CA 1.811 53.635 52.037 -0.356 0.000 0.631 193 A CB -0.453 18.431 19.000 -0.192 0.000 0.814 193 A HN 0.511 nan 8.150 nan 0.000 0.446 194 E N -0.974 119.183 120.200 -0.072 0.000 2.371 194 E HA -0.004 4.398 4.350 0.087 0.000 0.194 194 E C 0.880 177.501 176.600 0.034 0.000 1.012 194 E CA 0.490 56.890 56.400 0.000 0.000 0.860 194 E CB 0.070 29.763 29.700 -0.011 0.000 0.811 194 E HN 0.590 nan 8.360 nan 0.000 0.502 195 N N -0.523 118.193 118.700 0.026 0.000 2.239 195 N HA 0.139 4.932 4.740 0.087 0.000 0.208 195 N C -0.078 175.499 175.510 0.111 0.000 1.200 195 N CA 0.153 53.238 53.050 0.059 0.000 0.895 195 N CB 1.320 39.828 38.487 0.035 0.000 1.085 195 N HN -0.046 nan 8.380 nan 0.000 0.500 196 A N 0.501 123.409 122.820 0.147 0.000 2.344 196 A HA 0.887 5.259 4.320 0.087 0.000 0.307 196 A C -0.763 177.051 177.584 0.383 0.000 1.151 196 A CA -0.438 51.749 52.037 0.250 0.000 0.842 196 A CB 1.381 20.544 19.000 0.272 0.000 1.350 196 A HN 0.095 nan 8.150 nan 0.000 0.459 197 A N -0.705 122.276 122.820 0.268 0.000 2.350 197 A HA 0.766 5.139 4.320 0.087 0.000 0.318 197 A C -1.379 176.117 177.584 -0.147 0.000 1.132 197 A CA -0.464 51.587 52.037 0.023 0.000 0.811 197 A CB 1.259 20.122 19.000 -0.228 0.000 1.313 197 A HN 1.497 nan 8.150 nan 0.000 0.454 198 L N 0.948 121.943 121.223 -0.381 0.000 2.376 198 L HA 0.751 5.143 4.340 0.087 0.000 0.275 198 L C -1.874 175.047 176.870 0.084 0.000 0.987 198 L CA -0.291 54.300 54.840 -0.416 0.000 0.828 198 L CB 1.099 42.599 42.059 -0.933 0.000 1.249 198 L HN 0.518 nan 8.230 nan 0.000 0.409 199 F N 2.543 122.343 119.950 -0.251 0.000 2.450 199 F HA 0.770 5.350 4.527 0.088 0.000 0.332 199 F C 0.967 176.412 175.800 -0.593 0.000 1.093 199 F CA -1.119 56.675 58.000 -0.343 0.000 1.003 199 F CB 1.896 40.766 39.000 -0.216 0.000 1.151 199 F HN 0.549 nan 8.300 nan 0.000 0.474 200 G N 2.505 110.682 108.800 -1.038 0.000 2.437 200 G HA2 0.653 4.666 3.960 0.087 0.000 0.319 200 G HA3 0.653 4.666 3.960 0.087 0.000 0.319 200 G C -1.034 173.557 174.900 -0.516 0.000 1.158 200 G CA -0.620 43.679 45.100 -1.335 0.000 0.899 200 G HN 0.512 nan 8.290 nan 0.000 0.502 201 I N 0.574 120.955 120.570 -0.315 0.000 2.389 201 I HA 0.253 4.476 4.170 0.087 0.000 0.288 201 I C 0.170 176.227 176.117 -0.100 0.000 0.999 201 I CA -0.568 60.638 61.300 -0.158 0.000 1.129 201 I CB 2.008 39.934 38.000 -0.122 0.000 1.288 201 I HN 0.396 nan 8.210 nan 0.000 0.444 202 Q N 5.915 125.675 119.800 -0.067 0.000 2.288 202 Q HA 0.279 4.671 4.340 0.087 0.000 0.254 202 Q C -0.937 175.038 176.000 -0.042 0.000 0.932 202 Q CA -0.296 55.485 55.803 -0.035 0.000 0.902 202 Q CB 1.201 29.923 28.738 -0.027 0.000 1.203 202 Q HN 0.538 nan 8.270 nan 0.000 0.415 203 Q N 0.997 120.785 119.800 -0.019 0.000 3.017 203 Q HA 0.551 4.944 4.340 0.087 0.000 0.299 203 Q C -0.020 176.000 176.000 0.034 0.000 1.046 203 Q CA -0.020 55.779 55.803 -0.005 0.000 0.821 203 Q CB 1.838 30.564 28.738 -0.019 0.000 1.481 203 Q HN 0.971 nan 8.270 nan 0.000 0.494 204 G N -0.234 108.605 108.800 0.065 0.000 2.164 204 G HA2 -0.195 3.817 3.960 0.087 0.000 0.154 204 G HA3 -0.195 3.817 3.960 0.087 0.000 0.154 204 G C 0.357 175.374 174.900 0.195 0.000 1.014 204 G CA 0.935 46.115 45.100 0.135 0.000 0.683 204 G HN 0.793 nan 8.290 nan 0.000 0.500 205 S N -2.179 113.592 115.700 0.118 0.000 4.054 205 S HA -0.378 4.144 4.470 0.087 0.000 0.618 205 S C 1.884 176.454 174.600 -0.051 0.000 2.026 205 S CA 3.543 61.779 58.200 0.060 0.000 4.205 205 S CB -1.229 62.050 63.200 0.131 0.000 0.233 205 S HN 2.011 nan 8.310 nan 0.000 0.612 206 V N -0.267 119.453 119.914 -0.324 0.000 3.444 206 V HA 0.542 4.715 4.120 0.087 0.000 0.308 206 V C 0.250 176.213 176.094 -0.218 0.000 1.371 206 V CA 0.278 62.409 62.300 -0.282 0.000 1.141 206 V CB -0.673 30.964 31.823 -0.310 0.000 1.037 206 V HN 0.455 nan 8.190 nan 0.000 0.433 207 F N 1.200 121.262 119.950 0.185 0.000 2.405 207 F HA 0.507 5.086 4.527 0.087 0.000 0.355 207 F C 1.564 177.388 175.800 0.041 0.000 1.121 207 F CA -0.809 57.246 58.000 0.091 0.000 1.112 207 F CB 1.437 40.459 39.000 0.037 0.000 1.126 207 F HN 0.073 nan 8.300 nan 0.000 0.481 208 E N 2.797 122.944 120.200 -0.088 0.000 2.058 208 E HA -0.284 4.118 4.350 0.087 0.000 0.194 208 E C 1.955 178.485 176.600 -0.117 0.000 0.997 208 E CA 1.936 58.073 56.400 -0.438 0.000 0.801 208 E CB 0.060 29.185 29.700 -0.959 0.000 0.746 208 E HN 0.746 nan 8.360 nan 0.000 0.450 209 N N 0.945 119.612 118.700 -0.055 0.000 2.188 209 N HA -0.196 4.597 4.740 0.087 0.000 0.184 209 N C 2.012 177.532 175.510 0.017 0.000 1.018 209 N CA 1.237 54.270 53.050 -0.027 0.000 0.858 209 N CB -0.638 37.828 38.487 -0.034 0.000 0.989 209 N HN 0.308 nan 8.380 nan 0.000 0.426 210 L N -0.067 121.197 121.223 0.069 0.000 2.093 210 L HA 0.041 4.433 4.340 0.087 0.000 0.208 210 L C 2.783 179.703 176.870 0.085 0.000 1.085 210 L CA 0.728 55.616 54.840 0.080 0.000 0.755 210 L CB -0.300 41.839 42.059 0.134 0.000 0.904 210 L HN 0.082 nan 8.230 nan 0.000 0.435 211 R N 0.087 120.660 120.500 0.123 0.000 2.096 211 R HA -0.186 4.206 4.340 0.087 0.000 0.235 211 R C 2.195 178.537 176.300 0.071 0.000 1.127 211 R CA 1.270 57.442 56.100 0.120 0.000 0.968 211 R CB -0.404 30.034 30.300 0.231 0.000 0.861 211 R HN 0.326 nan 8.270 nan 0.000 0.440 212 Q N 1.234 121.065 119.800 0.051 0.000 2.046 212 Q HA -0.139 4.253 4.340 0.087 0.000 0.200 212 Q C 1.975 177.984 176.000 0.013 0.000 0.975 212 Q CA 1.714 57.529 55.803 0.021 0.000 0.836 212 Q CB -0.073 28.664 28.738 -0.002 0.000 0.896 212 Q HN 0.357 nan 8.270 nan 0.000 0.428 213 Q N -0.770 119.040 119.800 0.015 0.000 2.124 213 Q HA -0.153 4.239 4.340 0.087 0.000 0.202 213 Q C 2.209 178.222 176.000 0.022 0.000 0.977 213 Q CA 1.461 57.272 55.803 0.014 0.000 0.850 213 Q CB -0.260 28.484 28.738 0.009 0.000 0.901 213 Q HN 0.359 nan 8.270 nan 0.000 0.429 214 S N 0.157 115.873 115.700 0.027 0.000 2.355 214 S HA -0.155 4.367 4.470 0.087 0.000 0.222 214 S C 2.020 176.640 174.600 0.032 0.000 1.031 214 S CA 1.065 59.283 58.200 0.030 0.000 0.993 214 S CB -0.222 62.994 63.200 0.026 0.000 0.859 214 S HN 0.461 nan 8.310 nan 0.000 0.453 215 A N 1.599 124.426 122.820 0.011 0.000 1.883 215 A HA -0.159 4.214 4.320 0.087 0.000 0.217 215 A C 1.877 179.456 177.584 -0.009 0.000 1.186 215 A CA 2.115 54.139 52.037 -0.022 0.000 0.624 215 A CB -1.078 17.887 19.000 -0.057 0.000 0.822 215 A HN 0.568 nan 8.150 nan 0.000 0.444 216 D N 0.016 120.418 120.400 0.003 0.000 2.123 216 D HA -0.072 4.620 4.640 0.087 0.000 0.196 216 D C 2.227 178.555 176.300 0.047 0.000 0.992 216 D CA 1.610 55.618 54.000 0.013 0.000 0.833 216 D CB -0.501 40.305 40.800 0.010 0.000 0.954 216 D HN 0.442 nan 8.370 nan 0.000 0.455 217 A N 0.528 123.385 122.820 0.062 0.000 1.902 217 A HA -0.105 4.268 4.320 0.087 0.000 0.217 217 A C 2.390 180.071 177.584 0.162 0.000 1.181 217 A CA 0.889 52.982 52.037 0.092 0.000 0.623 217 A CB -0.720 18.330 19.000 0.083 0.000 0.818 217 A HN 0.206 nan 8.150 nan 0.000 0.443 218 L N -0.941 120.401 121.223 0.199 0.000 2.093 218 L HA -0.144 4.248 4.340 0.087 0.000 0.208 218 L C 3.093 180.241 176.870 0.464 0.000 1.085 218 L CA 0.905 55.985 54.840 0.400 0.000 0.755 218 L CB -0.548 41.734 42.059 0.372 0.000 0.904 218 L HN 0.439 nan 8.230 nan 0.000 0.435 219 A N 0.403 123.365 122.820 0.235 0.000 1.902 219 A HA -0.243 4.129 4.320 0.087 0.000 0.217 219 A C 2.428 180.089 177.584 0.128 0.000 1.181 219 A CA 2.079 54.206 52.037 0.150 0.000 0.623 219 A CB -0.869 18.129 19.000 -0.003 0.000 0.818 219 A HN 0.430 nan 8.150 nan 0.000 0.443 220 E N 0.014 120.272 120.200 0.096 0.000 2.085 220 E HA -0.163 4.239 4.350 0.087 0.000 0.194 220 E C 1.826 178.453 176.600 0.045 0.000 0.994 220 E CA 1.573 58.010 56.400 0.061 0.000 0.801 220 E CB -0.828 28.904 29.700 0.054 0.000 0.743 220 E HN 0.710 nan 8.360 nan 0.000 0.453 221 I N -0.658 119.953 120.570 0.067 0.000 2.202 221 I HA 0.212 4.434 4.170 0.087 0.000 0.242 221 I C 1.497 177.491 176.117 -0.206 0.000 1.091 221 I CA 1.191 62.461 61.300 -0.051 0.000 1.368 221 I CB -0.130 37.858 38.000 -0.020 0.000 1.058 221 I HN 0.527 nan 8.210 nan 0.000 0.410 222 G N 0.665 109.374 108.800 -0.151 0.000 3.338 222 G HA2 -0.141 3.871 3.960 0.087 0.000 0.686 222 G HA3 -0.141 3.871 3.960 0.087 0.000 0.686 222 G C -0.832 173.737 174.900 -0.552 0.000 1.053 222 G CA -0.883 44.129 45.100 -0.146 0.000 0.852 222 G HN 0.057 nan 8.290 nan 0.000 0.545 223 F N 0.457 120.342 119.950 -0.108 0.000 2.629 223 F HA 0.532 5.111 4.527 0.087 0.000 0.316 223 F C 0.972 176.505 175.800 -0.445 0.000 1.081 223 F CA -0.977 56.784 58.000 -0.399 0.000 0.954 223 F CB 1.607 40.176 39.000 -0.717 0.000 1.337 223 F HN 0.339 nan 8.300 nan 0.000 0.474 224 D N 0.417 120.630 120.400 -0.312 0.000 2.317 224 D HA 0.200 4.892 4.640 0.087 0.000 0.211 224 D C 0.603 176.529 176.300 -0.623 0.000 0.966 224 D CA 0.879 54.582 54.000 -0.495 0.000 0.876 224 D CB 0.438 40.699 40.800 -0.900 0.000 0.927 224 D HN 0.605 nan 8.370 nan 0.000 0.519 225 G N -0.702 107.439 108.800 -1.097 0.000 2.646 225 G HA2 0.463 4.475 3.960 0.087 0.000 0.291 225 G HA3 0.463 4.475 3.960 0.087 0.000 0.291 225 G C -2.086 171.895 174.900 -1.532 0.000 1.445 225 G CA -0.757 43.311 45.100 -1.720 0.000 0.814 225 G HN -0.058 nan 8.290 nan 0.000 0.495 226 Y N 0.022 119.946 120.300 -0.626 0.000 2.346 226 Y HA 0.668 5.270 4.550 0.087 0.000 0.332 226 Y C 0.517 176.334 175.900 -0.140 0.000 0.985 226 Y CA -0.595 57.338 58.100 -0.279 0.000 1.112 226 Y CB 2.351 40.727 38.460 -0.141 0.000 1.170 226 Y HN 0.833 nan 8.280 nan 0.000 0.447 227 A N 2.341 125.158 122.820 -0.004 0.000 2.303 227 A HA 0.745 5.117 4.320 0.087 0.000 0.317 227 A C -0.914 176.606 177.584 -0.107 0.000 1.149 227 A CA -0.695 51.310 52.037 -0.053 0.000 0.822 227 A CB 0.740 19.649 19.000 -0.151 0.000 1.131 227 A HN 0.533 nan 8.150 nan 0.000 0.493 228 V N 2.721 122.539 119.914 -0.160 0.000 2.320 228 V HA 0.496 4.669 4.120 0.087 0.000 0.265 228 V C 1.015 176.995 176.094 -0.189 0.000 1.048 228 V CA 0.205 62.417 62.300 -0.148 0.000 0.865 228 V CB 0.514 32.256 31.823 -0.135 0.000 1.043 228 V HN 1.083 nan 8.190 nan 0.000 0.474 229 G N 2.572 111.278 108.800 -0.157 0.000 2.511 229 G HA2 0.560 4.572 3.960 0.087 0.000 0.316 229 G HA3 0.560 4.572 3.960 0.087 0.000 0.316 229 G C 0.898 175.730 174.900 -0.114 0.000 1.210 229 G CA 0.116 45.120 45.100 -0.161 0.000 0.969 229 G HN 1.438 nan 8.290 nan 0.000 0.492 230 G N -1.624 107.114 108.800 -0.104 0.000 2.195 230 G HA2 -0.221 3.791 3.960 0.087 0.000 0.246 230 G HA3 -0.221 3.791 3.960 0.087 0.000 0.246 230 G C 0.368 175.222 174.900 -0.077 0.000 0.984 230 G CA 0.579 45.646 45.100 -0.055 0.000 0.633 230 G HN 0.641 nan 8.290 nan 0.000 0.525 231 L N 0.220 121.372 121.223 -0.118 0.000 2.347 231 L HA 0.651 5.044 4.340 0.087 0.000 0.268 231 L C 1.570 178.360 176.870 -0.133 0.000 1.019 231 L CA -0.264 54.493 54.840 -0.140 0.000 0.806 231 L CB 1.456 43.439 42.059 -0.126 0.000 1.339 231 L HN 1.173 nan 8.230 nan 0.000 0.463 232 S N -1.087 114.527 115.700 -0.143 0.000 3.697 232 S HA -0.135 4.387 4.470 0.087 0.000 0.388 232 S C 0.165 174.712 174.600 -0.089 0.000 0.941 232 S CA 0.409 58.545 58.200 -0.107 0.000 1.247 232 S CB -2.163 61.002 63.200 -0.058 0.000 0.904 232 S HN 1.208 nan 8.310 nan 0.000 0.518 233 G N -0.713 108.007 108.800 -0.133 0.000 4.658 233 G HA2 0.655 4.668 3.960 0.087 0.000 0.279 233 G HA3 0.655 4.668 3.960 0.087 0.000 0.279 233 G C 0.895 175.796 174.900 0.001 0.000 0.997 233 G CA 0.666 45.749 45.100 -0.028 0.000 0.765 233 G HN 1.973 nan 8.290 nan 0.000 0.442 234 G N 0.792 109.534 108.800 -0.097 0.000 2.367 234 G HA2 -0.232 3.780 3.960 0.087 0.000 0.181 234 G HA3 -0.232 3.780 3.960 0.087 0.000 0.181 234 G C 1.098 175.936 174.900 -0.103 0.000 1.000 234 G CA 0.691 45.802 45.100 0.018 0.000 0.693 234 G HN 0.470 nan 8.290 nan 0.000 0.480 235 E N 1.685 121.517 120.200 -0.613 0.000 2.150 235 E HA 0.305 4.707 4.350 0.087 0.000 0.193 235 E C 1.313 177.772 176.600 -0.235 0.000 0.985 235 E CA 1.659 57.668 56.400 -0.651 0.000 0.814 235 E CB -0.363 28.732 29.700 -1.008 0.000 0.752 235 E HN 1.999 nan 8.360 nan 0.000 0.466 236 G N 1.537 110.215 108.800 -0.204 0.000 2.712 236 G HA2 -0.320 3.693 3.960 0.087 0.000 0.686 236 G HA3 -0.320 3.693 3.960 0.087 0.000 0.686 236 G C 0.137 174.907 174.900 -0.216 0.000 1.321 236 G CA 0.145 45.152 45.100 -0.154 0.000 0.813 236 G HN 0.283 nan 8.290 nan 0.000 0.599 237 Q N -0.246 119.397 119.800 -0.262 0.000 2.084 237 Q HA -0.154 4.238 4.340 0.087 0.000 0.202 237 Q C 2.036 177.692 176.000 -0.574 0.000 0.978 237 Q CA 2.379 57.891 55.803 -0.486 0.000 0.844 237 Q CB -0.144 28.268 28.738 -0.543 0.000 0.898 237 Q HN 0.674 nan 8.270 nan 0.000 0.426 238 D N 0.287 120.487 120.400 -0.332 0.000 2.106 238 D HA -0.210 4.482 4.640 0.087 0.000 0.191 238 D C 1.728 177.967 176.300 -0.102 0.000 0.997 238 D CA 1.697 55.591 54.000 -0.177 0.000 0.834 238 D CB -0.196 40.550 40.800 -0.091 0.000 0.956 238 D HN 0.358 nan 8.370 nan 0.000 0.448 239 E N -0.011 120.121 120.200 -0.115 0.000 2.072 239 E HA -0.137 4.266 4.350 0.087 0.000 0.191 239 E C 2.064 178.596 176.600 -0.113 0.000 0.985 239 E CA 0.750 57.096 56.400 -0.089 0.000 0.801 239 E CB -0.218 29.420 29.700 -0.103 0.000 0.750 239 E HN 0.238 nan 8.360 nan 0.000 0.452 240 M N -0.577 118.928 119.600 -0.158 0.000 2.065 240 M HA -0.174 4.358 4.480 0.087 0.000 0.259 240 M C 1.392 177.726 176.300 0.056 0.000 1.069 240 M CA 1.606 56.844 55.300 -0.104 0.000 1.110 240 M CB -0.179 32.350 32.600 -0.117 0.000 1.328 240 M HN 0.161 nan 8.290 nan 0.000 0.405 241 F N 0.425 120.325 119.950 -0.083 0.000 2.161 241 F HA -0.168 4.410 4.527 0.086 0.000 0.300 241 F C 2.685 178.414 175.800 -0.118 0.000 1.089 241 F CA 1.594 59.552 58.000 -0.071 0.000 1.282 241 F CB -1.396 37.589 39.000 -0.024 0.000 1.010 241 F HN 0.325 nan 8.300 nan 0.000 0.485 242 R N 0.387 120.933 120.500 0.076 0.000 2.092 242 R HA -0.106 4.287 4.340 0.087 0.000 0.231 242 R C 1.993 178.120 176.300 -0.289 0.000 1.119 242 R CA 1.398 57.486 56.100 -0.020 0.000 0.970 242 R CB -0.379 29.942 30.300 0.034 0.000 0.864 242 R HN 0.145 nan 8.270 nan 0.000 0.440 243 V N 1.393 121.074 119.914 -0.389 0.000 2.453 243 V HA -0.196 3.976 4.120 0.087 0.000 0.247 243 V C 2.363 177.935 176.094 -0.870 0.000 1.048 243 V CA 1.411 63.188 62.300 -0.872 0.000 1.049 243 V CB -0.327 31.247 31.823 -0.416 0.000 0.672 243 V HN 0.331 nan 8.190 nan 0.000 0.457 244 L N -0.254 120.740 121.223 -0.382 0.000 2.083 244 L HA -0.184 4.208 4.340 0.087 0.000 0.209 244 L C 2.386 179.113 176.870 -0.238 0.000 1.083 244 L CA 1.383 56.075 54.840 -0.247 0.000 0.752 244 L CB -0.727 41.284 42.059 -0.080 0.000 0.899 244 L HN 0.341 nan 8.230 nan 0.000 0.433 245 D N 0.329 120.595 120.400 -0.224 0.000 2.116 245 D HA -0.228 4.464 4.640 0.087 0.000 0.193 245 D C 1.862 178.149 176.300 -0.022 0.000 0.998 245 D CA 1.812 55.757 54.000 -0.092 0.000 0.836 245 D CB -0.151 40.637 40.800 -0.019 0.000 0.951 245 D HN 0.493 nan 8.370 nan 0.000 0.449 246 F N -0.781 119.168 119.950 -0.003 0.000 2.656 246 F HA 0.371 4.951 4.527 0.088 0.000 0.291 246 F C 2.152 177.934 175.800 -0.030 0.000 1.122 246 F CA -0.101 57.893 58.000 -0.011 0.000 1.427 246 F CB -0.468 38.531 39.000 -0.001 0.000 1.125 246 F HN -0.257 nan 8.300 nan 0.000 0.583 247 S N 1.061 116.729 115.700 -0.054 0.000 2.362 247 S HA -0.042 4.480 4.470 0.087 0.000 0.221 247 S C 2.151 176.704 174.600 -0.080 0.000 1.032 247 S CA 1.211 59.408 58.200 -0.005 0.000 0.973 247 S CB -0.433 62.681 63.200 -0.143 0.000 0.849 247 S HN 0.243 nan 8.310 nan 0.000 0.465 248 V N 2.778 122.612 119.914 -0.134 0.000 2.427 248 V HA -0.062 4.110 4.120 0.087 0.000 0.248 248 V C -0.991 174.981 176.094 -0.204 0.000 1.051 248 V CA 1.429 63.599 62.300 -0.215 0.000 1.048 248 V CB -1.887 29.829 31.823 -0.178 0.000 0.666 248 V HN 0.325 nan 8.190 nan 0.000 0.456 249 P HA -0.106 nan 4.420 nan 0.000 0.225 249 P C 1.695 178.958 177.300 -0.062 0.000 1.148 249 P CA 1.336 64.407 63.100 -0.048 0.000 0.779 249 P CB -0.139 31.564 31.700 0.006 0.000 0.780 250 M N -1.868 117.691 119.600 -0.069 0.000 2.394 250 M HA -0.017 4.515 4.480 0.087 0.000 0.264 250 M C 0.718 176.931 176.300 -0.145 0.000 1.073 250 M CA 0.814 56.072 55.300 -0.070 0.000 1.111 250 M CB -0.451 32.131 32.600 -0.030 0.000 1.401 250 M HN -0.107 nan 8.290 nan 0.000 0.448 251 L N 0.663 121.747 121.223 -0.233 0.000 2.418 251 L HA 0.273 4.666 4.340 0.087 0.000 0.265 251 L C -2.039 174.675 176.870 -0.259 0.000 1.143 251 L CA -2.259 52.367 54.840 -0.358 0.000 0.809 251 L CB -0.341 41.439 42.059 -0.466 0.000 1.124 251 L HN -0.220 nan 8.230 nan 0.000 0.456 252 P HA -0.058 nan 4.420 nan 0.000 0.261 252 P C -0.072 177.309 177.300 0.135 0.000 1.183 252 P CA 0.284 63.322 63.100 -0.103 0.000 0.761 252 P CB 0.500 32.117 31.700 -0.137 0.000 0.785 253 D N 2.724 123.206 120.400 0.135 0.000 2.178 253 D HA -0.188 4.505 4.640 0.087 0.000 0.201 253 D C 1.038 177.444 176.300 0.177 0.000 0.980 253 D CA 1.195 55.315 54.000 0.199 0.000 0.842 253 D CB -0.049 40.820 40.800 0.115 0.000 0.948 253 D HN 0.381 nan 8.370 nan 0.000 0.472 254 D N -0.793 119.704 120.400 0.163 0.000 2.328 254 D HA -0.025 4.667 4.640 0.087 0.000 0.226 254 D C -0.073 176.432 176.300 0.342 0.000 1.066 254 D CA 0.209 54.322 54.000 0.190 0.000 0.861 254 D CB 0.038 40.918 40.800 0.134 0.000 0.912 254 D HN 0.042 nan 8.370 nan 0.000 0.521 255 K N 0.580 121.153 120.400 0.289 0.000 2.395 255 K HA 0.474 4.847 4.320 0.087 0.000 0.247 255 K C -2.861 173.595 176.600 -0.239 0.000 0.973 255 K CA -2.278 54.127 56.287 0.196 0.000 0.828 255 K CB 1.559 34.225 32.500 0.276 0.000 1.272 255 K HN -0.122 nan 8.250 nan 0.000 0.439 256 P HA 0.080 nan 4.420 nan 0.000 0.269 256 P C -0.850 176.260 177.300 -0.316 0.000 1.209 256 P CA 0.120 62.717 63.100 -0.838 0.000 0.776 256 P CB 0.321 31.595 31.700 -0.710 0.000 0.876 257 H N 1.687 120.664 119.070 -0.155 0.000 2.595 257 H HA 0.271 4.880 4.556 0.087 0.000 0.313 257 H C -0.872 174.437 175.328 -0.032 0.000 1.023 257 H CA -0.392 55.615 56.048 -0.067 0.000 1.218 257 H CB 0.173 29.904 29.762 -0.051 0.000 1.403 257 H HN 0.381 nan 8.280 nan 0.000 0.477 258 Y N 4.292 124.582 120.300 -0.017 0.000 2.331 258 Y HA 0.335 4.937 4.550 0.088 0.000 0.338 258 Y C -1.306 174.514 175.900 -0.134 0.000 0.976 258 Y CA -1.657 56.391 58.100 -0.087 0.000 1.137 258 Y CB 0.787 39.289 38.460 0.070 0.000 1.172 258 Y HN 0.479 nan 8.280 nan 0.000 0.478 259 L N 7.804 128.904 121.223 -0.205 0.000 2.255 259 L HA 0.457 4.850 4.340 0.087 0.000 0.289 259 L C -0.797 175.868 176.870 -0.342 0.000 1.046 259 L CA -0.326 54.354 54.840 -0.267 0.000 0.816 259 L CB 0.304 42.284 42.059 -0.131 0.000 1.197 259 L HN 0.703 nan 8.230 nan 0.000 0.427 260 M N 5.154 124.434 119.600 -0.532 0.000 2.162 260 M HA 0.329 4.861 4.480 0.087 0.000 0.356 260 M C 1.228 177.374 176.300 -0.257 0.000 1.303 260 M CA 0.309 55.265 55.300 -0.574 0.000 1.116 260 M CB 0.751 32.983 32.600 -0.613 0.000 1.632 260 M HN 0.872 nan 8.290 nan 0.000 0.469 261 G N 2.579 111.293 108.800 -0.143 0.000 2.246 261 G HA2 -0.157 3.855 3.960 0.087 0.000 0.273 261 G HA3 -0.157 3.855 3.960 0.087 0.000 0.273 261 G C -0.525 174.376 174.900 0.001 0.000 1.055 261 G CA -0.334 44.705 45.100 -0.102 0.000 0.851 261 G HN 0.591 nan 8.290 nan 0.000 0.500 262 V N -0.505 119.481 119.914 0.120 0.000 2.483 262 V HA 0.790 4.963 4.120 0.087 0.000 0.297 262 V C 0.926 177.207 176.094 0.312 0.000 1.027 262 V CA 0.460 62.883 62.300 0.204 0.000 0.855 262 V CB 1.563 33.541 31.823 0.258 0.000 0.995 262 V HN 0.846 nan 8.190 nan 0.000 0.424 263 G N 3.829 112.776 108.800 0.245 0.000 3.738 263 G HA2 0.129 4.141 3.960 0.087 0.000 0.241 263 G HA3 0.129 4.141 3.960 0.087 0.000 0.241 263 G C 0.312 175.352 174.900 0.233 0.000 1.068 263 G CA -0.321 44.968 45.100 0.315 0.000 0.899 263 G HN 0.516 nan 8.290 nan 0.000 0.519 264 K N 1.143 121.639 120.400 0.160 0.000 2.382 264 K HA 0.201 4.573 4.320 0.087 0.000 0.275 264 K C -1.573 174.977 176.600 -0.083 0.000 1.009 264 K CA -1.424 54.929 56.287 0.111 0.000 0.970 264 K CB 1.591 34.208 32.500 0.195 0.000 0.934 264 K HN -0.156 nan 8.250 nan 0.000 0.479 265 P HA -0.261 nan 4.420 nan 0.000 0.216 265 P C 0.556 177.669 177.300 -0.313 0.000 1.157 265 P CA 1.522 64.313 63.100 -0.515 0.000 0.880 265 P CB 0.123 31.465 31.700 -0.598 0.000 0.791 266 D N -1.269 119.099 120.400 -0.054 0.000 2.178 266 D HA -0.162 4.530 4.640 0.087 0.000 0.202 266 D C 1.266 177.720 176.300 0.257 0.000 0.974 266 D CA 1.066 55.203 54.000 0.229 0.000 0.841 266 D CB -1.094 40.035 40.800 0.549 0.000 0.953 266 D HN 0.130 nan 8.370 nan 0.000 0.478 267 D N 0.977 121.497 120.400 0.199 0.000 2.117 267 D HA -0.065 4.627 4.640 0.087 0.000 0.197 267 D C 2.396 178.818 176.300 0.204 0.000 0.987 267 D CA 0.523 54.689 54.000 0.277 0.000 0.829 267 D CB -0.187 40.724 40.800 0.184 0.000 0.961 267 D HN 0.335 nan 8.370 nan 0.000 0.460 268 I N 0.466 120.981 120.570 -0.092 0.000 2.179 268 I HA -0.231 3.991 4.170 0.087 0.000 0.242 268 I C 2.455 178.455 176.117 -0.195 0.000 1.088 268 I CA 0.619 61.638 61.300 -0.467 0.000 1.357 268 I CB -0.199 37.336 38.000 -0.775 0.000 1.051 268 I HN -0.112 nan 8.210 nan 0.000 0.409 269 V N 1.082 120.919 119.914 -0.129 0.000 2.287 269 V HA -0.245 3.928 4.120 0.087 0.000 0.248 269 V C 2.587 178.742 176.094 0.101 0.000 1.053 269 V CA 2.303 64.611 62.300 0.014 0.000 1.027 269 V CB -1.426 30.312 31.823 -0.142 0.000 0.646 269 V HN 0.588 nan 8.190 nan 0.000 0.447 270 G N -0.700 108.123 108.800 0.040 0.000 2.422 270 G HA2 -0.172 3.840 3.960 0.087 0.000 0.218 270 G HA3 -0.172 3.840 3.960 0.087 0.000 0.218 270 G C 1.746 176.419 174.900 -0.378 0.000 1.146 270 G CA 1.003 45.902 45.100 -0.334 0.000 0.769 270 G HN 0.613 nan 8.290 nan 0.000 0.547 271 A N 0.160 122.973 122.820 -0.013 0.000 1.898 271 A HA 0.109 4.481 4.320 0.087 0.000 0.216 271 A C 2.577 180.301 177.584 0.233 0.000 1.181 271 A CA 1.712 53.855 52.037 0.175 0.000 0.620 271 A CB -0.548 18.762 19.000 0.516 0.000 0.819 271 A HN 0.242 nan 8.150 nan 0.000 0.442 272 V N 0.323 120.431 119.914 0.324 0.000 2.427 272 V HA -0.248 3.924 4.120 0.087 0.000 0.248 272 V C 2.226 178.472 176.094 0.253 0.000 1.051 272 V CA 2.100 64.568 62.300 0.280 0.000 1.048 272 V CB -0.900 31.047 31.823 0.207 0.000 0.666 272 V HN 0.633 nan 8.190 nan 0.000 0.456 273 E N -0.082 120.307 120.200 0.316 0.000 2.331 273 E HA -0.187 4.215 4.350 0.087 0.000 0.199 273 E C 1.977 178.632 176.600 0.092 0.000 1.008 273 E CA 0.799 57.354 56.400 0.258 0.000 0.843 273 E CB -0.096 29.635 29.700 0.052 0.000 0.761 273 E HN 0.553 nan 8.360 nan 0.000 0.507 274 R N -1.059 119.462 120.500 0.034 0.000 2.432 274 R HA 0.146 4.538 4.340 0.087 0.000 0.260 274 R C 0.763 177.090 176.300 0.044 0.000 0.935 274 R CA 0.445 56.543 56.100 -0.002 0.000 1.080 274 R CB 1.220 31.468 30.300 -0.087 0.000 1.155 274 R HN 0.186 nan 8.270 nan 0.000 0.531 275 G N 0.801 109.660 108.800 0.099 0.000 2.168 275 G HA2 -0.165 3.847 3.960 0.087 0.000 0.197 275 G HA3 -0.165 3.847 3.960 0.087 0.000 0.197 275 G C -0.054 174.972 174.900 0.210 0.000 0.997 275 G CA -0.674 44.520 45.100 0.156 0.000 0.658 275 G HN 0.061 nan 8.290 nan 0.000 0.513 276 I N 1.672 122.320 120.570 0.130 0.000 2.396 276 I HA 0.364 4.586 4.170 0.087 0.000 0.292 276 I C 0.323 176.436 176.117 -0.006 0.000 0.999 276 I CA -0.471 60.850 61.300 0.035 0.000 1.310 276 I CB 1.333 39.272 38.000 -0.101 0.000 1.404 276 I HN 0.036 nan 8.210 nan 0.000 0.496 277 D N 5.167 125.517 120.400 -0.083 0.000 2.449 277 D HA 0.224 4.916 4.640 0.087 0.000 0.210 277 D C 0.215 176.454 176.300 -0.102 0.000 1.094 277 D CA 0.628 54.598 54.000 -0.049 0.000 0.846 277 D CB 1.159 41.910 40.800 -0.082 0.000 1.003 277 D HN 0.403 nan 8.370 nan 0.000 0.504 278 M N 0.174 119.585 119.600 -0.316 0.000 2.421 278 M HA 0.412 4.944 4.480 0.087 0.000 0.287 278 M C -1.609 174.437 176.300 -0.423 0.000 1.183 278 M CA -0.545 54.619 55.300 -0.227 0.000 0.916 278 M CB 2.969 35.459 32.600 -0.183 0.000 1.701 278 M HN -0.302 nan 8.290 nan 0.000 0.470 279 F N 0.152 120.175 119.950 0.121 0.000 2.613 279 F HA 0.635 5.213 4.527 0.086 0.000 0.314 279 F C -0.798 174.930 175.800 -0.120 0.000 1.075 279 F CA -0.703 57.392 58.000 0.159 0.000 0.945 279 F CB 2.058 41.218 39.000 0.266 0.000 1.310 279 F HN 0.612 nan 8.300 nan 0.000 0.467 280 D N -0.247 120.218 120.400 0.109 0.000 2.756 280 D HA 0.685 5.377 4.640 0.087 0.000 0.226 280 D C -1.311 174.922 176.300 -0.113 0.000 1.186 280 D CA -0.355 53.483 54.000 -0.269 0.000 0.845 280 D CB 2.096 42.836 40.800 -0.100 0.000 1.610 280 D HN 0.749 nan 8.370 nan 0.000 0.465 292 Q N 0.468 120.177 119.800 -0.151 0.000 2.295 292 Q HA 0.822 5.215 4.340 0.087 0.000 0.259 292 Q C 0.011 175.818 176.000 -0.321 0.000 0.976 292 Q CA 0.165 55.814 55.803 -0.256 0.000 0.923 292 Q CB 1.051 29.611 28.738 -0.297 0.000 1.185 292 Q HN 1.644 nan 8.270 nan 0.000 0.410 293 A N 2.540 125.144 122.820 -0.361 0.000 2.318 293 A HA 0.842 5.215 4.320 0.087 0.000 0.324 293 A C -0.851 176.464 177.584 -0.449 0.000 1.170 293 A CA -0.578 51.286 52.037 -0.288 0.000 0.810 293 A CB 0.674 19.524 19.000 -0.250 0.000 1.198 293 A HN 0.730 nan 8.150 nan 0.000 0.484 294 F N 1.603 121.423 119.950 -0.216 0.000 2.399 294 F HA 0.523 5.100 4.527 0.084 0.000 0.342 294 F C 1.356 176.649 175.800 -0.845 0.000 1.106 294 F CA 0.694 58.330 58.000 -0.607 0.000 1.196 294 F CB 1.803 40.255 39.000 -0.913 0.000 1.163 294 F HN 0.655 nan 8.300 nan 0.000 0.547 295 T N -1.771 112.401 114.554 -0.637 0.000 2.883 295 T HA 0.253 4.656 4.350 0.087 0.000 0.296 295 T C 0.169 174.749 174.700 -0.199 0.000 1.117 295 T CA -0.921 60.902 62.100 -0.461 0.000 1.006 295 T CB 0.798 69.575 68.868 -0.152 0.000 1.191 295 T HN 0.605 nan 8.240 nan 0.000 0.508 296 W N 0.305 121.806 121.300 0.334 0.000 2.465 296 W HA 0.093 4.805 4.660 0.086 0.000 0.268 296 W C 1.303 177.892 176.519 0.117 0.000 1.242 296 W CA 0.241 57.816 57.345 0.383 0.000 1.248 296 W CB 0.089 29.732 29.460 0.304 0.000 1.118 296 W HN 0.672 nan 8.180 nan 0.000 0.587 297 D N -0.420 120.082 120.400 0.171 0.000 2.325 297 D HA 0.247 4.939 4.640 0.087 0.000 0.225 297 D C 1.062 177.185 176.300 -0.295 0.000 1.096 297 D CA 1.034 55.010 54.000 -0.041 0.000 0.844 297 D CB 0.175 40.982 40.800 0.011 0.000 0.925 297 D HN 0.118 nan 8.370 nan 0.000 0.513 298 G N 2.030 110.520 108.800 -0.517 0.000 2.497 298 G HA2 -0.119 3.893 3.960 0.087 0.000 0.686 298 G HA3 -0.119 3.893 3.960 0.087 0.000 0.686 298 G C -3.078 171.537 174.900 -0.475 0.000 1.288 298 G CA -1.157 43.392 45.100 -0.918 0.000 0.899 298 G HN -0.173 nan 8.290 nan 0.000 0.608 299 P HA 0.570 nan 4.420 nan 0.000 0.274 299 P C 0.080 177.227 177.300 -0.256 0.000 1.231 299 P CA -0.156 62.733 63.100 -0.353 0.000 0.790 299 P CB 0.900 32.395 31.700 -0.342 0.000 0.951 300 I N -1.542 118.870 120.570 -0.262 0.000 2.828 300 I HA 0.553 4.776 4.170 0.087 0.000 0.302 300 I C -0.627 175.399 176.117 -0.152 0.000 1.101 300 I CA -1.086 60.130 61.300 -0.141 0.000 1.031 300 I CB 2.457 40.356 38.000 -0.168 0.000 1.231 300 I HN 0.090 nan 8.210 nan 0.000 0.427 301 N N 3.830 122.527 118.700 -0.005 0.000 2.457 301 N HA 0.239 5.031 4.740 0.087 0.000 0.250 301 N C 0.334 175.879 175.510 0.058 0.000 0.982 301 N CA -0.386 52.652 53.050 -0.019 0.000 0.941 301 N CB 1.770 40.263 38.487 0.010 0.000 1.120 301 N HN 0.854 nan 8.380 nan 0.000 0.505 302 I N 4.440 124.947 120.570 -0.105 0.000 2.700 302 I HA -0.083 4.140 4.170 0.087 0.000 0.261 302 I C 1.881 178.127 176.117 0.215 0.000 1.219 302 I CA 1.015 62.240 61.300 -0.126 0.000 1.463 302 I CB 0.017 37.889 38.000 -0.215 0.000 1.092 302 I HN 0.496 nan 8.210 nan 0.000 0.452 303 R N 0.186 120.767 120.500 0.134 0.000 2.276 303 R HA -0.013 4.379 4.340 0.087 0.000 0.203 303 R C 0.947 177.415 176.300 0.279 0.000 1.017 303 R CA -0.036 56.117 56.100 0.088 0.000 1.010 303 R CB -0.585 29.697 30.300 -0.031 0.000 0.900 303 R HN 0.353 nan 8.270 nan 0.000 0.469 304 N N 1.248 120.159 118.700 0.352 0.000 2.458 304 N HA -0.057 4.735 4.740 0.087 0.000 0.258 304 N C 0.765 176.400 175.510 0.210 0.000 1.219 304 N CA 0.328 53.515 53.050 0.228 0.000 0.902 304 N CB 1.188 39.757 38.487 0.137 0.000 1.076 304 N HN 0.099 nan 8.380 nan 0.000 0.455 305 A N 4.819 127.698 122.820 0.098 0.000 2.076 305 A HA -0.212 4.160 4.320 0.087 0.000 0.220 305 A C 1.979 179.455 177.584 -0.181 0.000 1.160 305 A CA 1.554 53.607 52.037 0.028 0.000 0.653 305 A CB -0.363 18.645 19.000 0.013 0.000 0.801 305 A HN 0.914 nan 8.150 nan 0.000 0.455 306 R N -1.950 118.357 120.500 -0.321 0.000 2.241 306 R HA -0.025 4.367 4.340 0.087 0.000 0.224 306 R C 0.673 176.633 176.300 -0.567 0.000 1.101 306 R CA 1.492 57.305 56.100 -0.478 0.000 0.995 306 R CB -0.532 29.391 30.300 -0.627 0.000 0.870 306 R HN 0.401 nan 8.270 nan 0.000 0.463 307 F N 1.497 121.326 119.950 -0.203 0.000 2.727 307 F HA 0.187 4.769 4.527 0.091 0.000 0.302 307 F C 2.118 177.660 175.800 -0.430 0.000 1.097 307 F CA 0.136 57.994 58.000 -0.237 0.000 1.330 307 F CB 0.399 39.320 39.000 -0.132 0.000 1.084 307 F HN 0.121 nan 8.300 nan 0.000 0.578 308 S N -0.209 115.179 115.700 -0.522 0.000 2.442 308 S HA -0.146 4.376 4.470 0.087 0.000 0.236 308 S C 1.166 175.687 174.600 -0.131 0.000 1.007 308 S CA 1.302 59.187 58.200 -0.526 0.000 0.965 308 S CB -0.310 62.719 63.200 -0.285 0.000 0.773 308 S HN 0.550 nan 8.310 nan 0.000 0.504 309 E N 0.414 120.567 120.200 -0.079 0.000 2.758 309 E HA 0.188 4.590 4.350 0.087 0.000 0.215 309 E C -1.090 175.519 176.600 0.015 0.000 0.985 309 E CA -0.264 56.128 56.400 -0.013 0.000 1.102 309 E CB 0.418 30.107 29.700 -0.018 0.000 1.042 309 E HN 0.319 nan 8.360 nan 0.000 0.480 310 D N 1.292 121.716 120.400 0.040 0.000 2.336 310 D HA 0.084 4.776 4.640 0.087 0.000 0.249 310 D C 0.694 177.047 176.300 0.088 0.000 1.213 310 D CA -0.001 54.048 54.000 0.082 0.000 0.870 310 D CB 0.942 41.848 40.800 0.176 0.000 1.076 310 D HN 0.174 nan 8.370 nan 0.000 0.483 311 L N 3.102 124.365 121.223 0.068 0.000 2.591 311 L HA 0.087 4.479 4.340 0.087 0.000 0.228 311 L C 1.214 178.124 176.870 0.066 0.000 1.133 311 L CA 0.120 55.000 54.840 0.067 0.000 0.880 311 L CB -0.042 42.045 42.059 0.045 0.000 1.033 311 L HN 0.128 nan 8.230 nan 0.000 0.450 312 K N 1.431 121.872 120.400 0.068 0.000 2.319 312 K HA 0.129 4.501 4.320 0.087 0.000 0.265 312 K C -2.116 174.519 176.600 0.059 0.000 1.000 312 K CA -1.564 54.761 56.287 0.063 0.000 0.943 312 K CB 0.029 32.570 32.500 0.067 0.000 0.950 312 K HN -0.145 nan 8.250 nan 0.000 0.485 313 P HA -0.021 nan 4.420 nan 0.000 0.274 313 P C 0.751 178.036 177.300 -0.024 0.000 1.260 313 P CA -0.110 63.017 63.100 0.045 0.000 0.793 313 P CB 0.526 32.270 31.700 0.074 0.000 1.048 314 L N -1.151 120.001 121.223 -0.118 0.000 1.997 314 L HA -0.130 4.262 4.340 0.087 0.000 0.216 314 L C 1.427 178.183 176.870 -0.189 0.000 1.074 314 L CA 1.779 56.444 54.840 -0.292 0.000 0.763 314 L CB -0.491 41.162 42.059 -0.677 0.000 0.890 314 L HN 0.494 nan 8.230 nan 0.000 0.434 315 D N -1.485 118.883 120.400 -0.054 0.000 2.787 315 D HA 0.105 4.797 4.640 0.087 0.000 0.246 315 D C 0.608 177.025 176.300 0.196 0.000 1.150 315 D CA 0.146 54.222 54.000 0.126 0.000 0.864 315 D CB 1.967 42.932 40.800 0.276 0.000 1.481 315 D HN -0.009 nan 8.370 nan 0.000 0.509 316 S N 2.401 118.219 115.700 0.196 0.000 2.481 316 S HA -0.057 4.465 4.470 0.087 0.000 0.231 316 S C 0.975 175.712 174.600 0.228 0.000 0.996 316 S CA 0.683 58.990 58.200 0.179 0.000 0.942 316 S CB 0.033 63.316 63.200 0.139 0.000 0.768 316 S HN 0.590 nan 8.310 nan 0.000 0.520 317 E N -0.248 120.149 120.200 0.329 0.000 2.447 317 E HA 0.191 4.593 4.350 0.087 0.000 0.204 317 E C 0.412 177.291 176.600 0.466 0.000 0.977 317 E CA -0.289 56.325 56.400 0.356 0.000 0.950 317 E CB 0.371 30.256 29.700 0.308 0.000 0.975 317 E HN 0.485 nan 8.360 nan 0.000 0.496 318 C N 2.325 121.910 119.300 0.475 0.000 2.611 318 C HA -0.034 4.479 4.460 0.087 0.000 0.416 318 C C 1.311 176.594 174.990 0.489 0.000 1.366 318 C CA -0.136 59.145 59.018 0.438 0.000 1.761 318 C CB -0.311 27.723 27.740 0.489 0.000 2.619 318 C HN 0.405 nan 8.230 nan 0.000 0.606 319 H N 3.328 122.527 119.070 0.216 0.000 2.539 319 H HA 0.147 4.753 4.556 0.084 0.000 0.269 319 H C 1.399 176.817 175.328 0.149 0.000 0.980 319 H CA 0.383 56.522 56.048 0.152 0.000 1.152 319 H CB -1.091 28.743 29.762 0.121 0.000 1.407 319 H HN 0.861 nan 8.280 nan 0.000 0.564 320 C N 0.361 119.842 119.300 0.301 0.000 2.700 320 C HA 0.552 5.064 4.460 0.087 0.000 0.397 320 C C 2.259 177.388 174.990 0.231 0.000 1.301 320 C CA -0.015 59.153 59.018 0.249 0.000 2.219 320 C CB 0.525 28.424 27.740 0.264 0.000 2.699 320 C HN 0.502 nan 8.230 nan 0.000 0.669 321 A N 2.374 125.320 122.820 0.210 0.000 2.019 321 A HA 0.003 4.376 4.320 0.087 0.000 0.219 321 A C 2.039 179.779 177.584 0.260 0.000 1.164 321 A CA 2.003 54.154 52.037 0.190 0.000 0.644 321 A CB -0.772 18.343 19.000 0.192 0.000 0.805 321 A HN 1.047 nan 8.150 nan 0.000 0.449 322 V N -1.183 118.944 119.914 0.355 0.000 2.358 322 V HA -0.278 3.894 4.120 0.087 0.000 0.246 322 V C 2.420 178.735 176.094 0.369 0.000 1.047 322 V CA 1.976 64.575 62.300 0.498 0.000 1.035 322 V CB -0.988 31.074 31.823 0.398 0.000 0.658 322 V HN 0.685 nan 8.190 nan 0.000 0.452 323 C N -0.139 119.320 119.300 0.265 0.000 2.481 323 C HA 0.027 4.539 4.460 0.087 0.000 0.275 323 C C 3.197 178.258 174.990 0.119 0.000 1.419 323 C CA 0.789 59.919 59.018 0.187 0.000 1.773 323 C CB -1.291 26.581 27.740 0.219 0.000 1.862 323 C HN 0.722 nan 8.230 nan 0.000 0.530 324 Q N 0.652 120.507 119.800 0.091 0.000 2.230 324 Q HA -0.003 4.389 4.340 0.087 0.000 0.202 324 Q C 2.021 177.949 176.000 -0.121 0.000 0.963 324 Q CA 2.061 57.865 55.803 0.001 0.000 0.866 324 Q CB -0.502 28.235 28.738 -0.002 0.000 0.931 324 Q HN 0.786 nan 8.270 nan 0.000 0.452 325 K N -2.054 118.207 120.400 -0.231 0.000 2.462 325 K HA 0.346 4.718 4.320 0.087 0.000 0.201 325 K C 0.356 176.557 176.600 -0.665 0.000 1.268 325 K CA 0.271 56.181 56.287 -0.629 0.000 0.933 325 K CB 0.486 32.230 32.500 -1.260 0.000 1.162 325 K HN 0.582 nan 8.250 nan 0.000 0.527 326 W N 1.196 122.532 121.300 0.061 0.000 2.781 326 W HA 0.535 5.221 4.660 0.042 0.000 0.345 326 W C 0.122 176.693 176.519 0.087 0.000 1.085 326 W CA -1.027 56.369 57.345 0.085 0.000 1.198 326 W CB 1.668 31.251 29.460 0.205 0.000 1.423 326 W HN 0.269 nan 8.180 nan 0.000 0.532 327 S N 0.804 116.704 115.700 0.334 0.000 2.632 327 S HA 0.373 4.896 4.470 0.087 0.000 0.271 327 S C 1.037 175.761 174.600 0.206 0.000 1.260 327 S CA -0.514 57.815 58.200 0.214 0.000 1.010 327 S CB 1.973 65.276 63.200 0.172 0.000 0.965 327 S HN 0.489 nan 8.310 nan 0.000 0.534 328 R N 0.898 121.461 120.500 0.104 0.000 2.103 328 R HA -0.160 4.232 4.340 0.087 0.000 0.242 328 R C 2.564 178.944 176.300 0.132 0.000 1.142 328 R CA 1.682 57.806 56.100 0.041 0.000 0.960 328 R CB -1.112 29.179 30.300 -0.015 0.000 0.858 328 R HN 0.846 nan 8.270 nan 0.000 0.439 329 A N 0.227 123.146 122.820 0.164 0.000 1.908 329 A HA -0.234 4.139 4.320 0.087 0.000 0.218 329 A C 1.992 179.749 177.584 0.289 0.000 1.181 329 A CA 1.384 53.530 52.037 0.182 0.000 0.627 329 A CB -0.695 18.389 19.000 0.141 0.000 0.818 329 A HN 0.469 nan 8.150 nan 0.000 0.445 330 Y N 0.371 120.770 120.300 0.164 0.000 2.163 330 Y HA -0.104 4.494 4.550 0.079 0.000 0.288 330 Y C 1.963 177.963 175.900 0.167 0.000 1.136 330 Y CA 1.456 59.666 58.100 0.184 0.000 1.147 330 Y CB -0.317 38.264 38.460 0.201 0.000 0.987 330 Y HN 0.261 nan 8.280 nan 0.000 0.509 331 I N -0.534 120.055 120.570 0.033 0.000 2.315 331 I HA -0.305 3.917 4.170 0.087 0.000 0.248 331 I C 2.423 178.487 176.117 -0.089 0.000 1.117 331 I CA 1.703 62.919 61.300 -0.141 0.000 1.404 331 I CB -0.589 37.369 38.000 -0.071 0.000 1.071 331 I HN 0.303 nan 8.210 nan 0.000 0.419 332 H N 0.436 119.473 119.070 -0.054 0.000 2.319 332 H HA -0.318 4.289 4.556 0.086 0.000 0.299 332 H C 2.386 177.702 175.328 -0.020 0.000 1.092 332 H CA 2.509 58.550 56.048 -0.012 0.000 1.302 332 H CB -0.214 29.601 29.762 0.088 0.000 1.373 332 H HN 0.425 nan 8.280 nan 0.000 0.497 333 H N -0.063 119.010 119.070 0.006 0.000 2.319 333 H HA -0.104 4.503 4.556 0.085 0.000 0.299 333 H C 2.269 177.475 175.328 -0.203 0.000 1.092 333 H CA 2.114 58.111 56.048 -0.085 0.000 1.302 333 H CB -0.473 29.302 29.762 0.020 0.000 1.373 333 H HN 0.416 nan 8.280 nan 0.000 0.497 334 L N -0.141 120.761 121.223 -0.535 0.000 2.012 334 L HA -0.188 4.204 4.340 0.087 0.000 0.210 334 L C 2.381 179.003 176.870 -0.413 0.000 1.073 334 L CA 1.067 55.560 54.840 -0.578 0.000 0.748 334 L CB -0.393 41.340 42.059 -0.544 0.000 0.891 334 L HN 0.391 nan 8.230 nan 0.000 0.431 335 I N -0.333 120.043 120.570 -0.322 0.000 2.286 335 I HA -0.212 4.010 4.170 0.087 0.000 0.245 335 I C 2.642 178.608 176.117 -0.251 0.000 1.104 335 I CA 1.380 62.532 61.300 -0.247 0.000 1.397 335 I CB -0.984 36.899 38.000 -0.196 0.000 1.072 335 I HN 0.281 nan 8.210 nan 0.000 0.417 336 R N 0.774 121.086 120.500 -0.313 0.000 2.120 336 R HA -0.057 4.335 4.340 0.087 0.000 0.234 336 R C 2.074 178.234 176.300 -0.232 0.000 1.123 336 R CA 1.313 57.251 56.100 -0.271 0.000 0.975 336 R CB -0.229 29.870 30.300 -0.336 0.000 0.866 336 R HN 0.314 nan 8.270 nan 0.000 0.446 337 A N 0.002 122.633 122.820 -0.315 0.000 2.238 337 A HA 0.191 4.563 4.320 0.087 0.000 0.208 337 A C 1.377 178.843 177.584 -0.196 0.000 1.177 337 A CA 0.720 52.598 52.037 -0.265 0.000 0.804 337 A CB -0.101 18.650 19.000 -0.415 0.000 0.823 337 A HN 0.433 nan 8.150 nan 0.000 0.482 338 G N -0.476 108.210 108.800 -0.190 0.000 2.160 338 G HA2 -0.214 3.798 3.960 0.087 0.000 0.251 338 G HA3 -0.214 3.798 3.960 0.087 0.000 0.251 338 G C -0.190 174.626 174.900 -0.139 0.000 1.008 338 G CA 0.283 45.299 45.100 -0.140 0.000 0.724 338 G HN 0.503 nan 8.290 nan 0.000 0.514 339 E N -0.511 119.579 120.200 -0.182 0.000 2.338 339 E HA 0.360 4.762 4.350 0.087 0.000 0.272 339 E C 1.774 178.288 176.600 -0.142 0.000 1.029 339 E CA -0.563 55.742 56.400 -0.158 0.000 0.872 339 E CB 0.810 30.392 29.700 -0.197 0.000 1.015 339 E HN 0.283 nan 8.360 nan 0.000 0.417 340 I N 2.056 122.563 120.570 -0.105 0.000 2.264 340 I HA -0.305 3.917 4.170 0.087 0.000 0.248 340 I C 2.223 178.275 176.117 -0.109 0.000 1.111 340 I CA 0.763 62.009 61.300 -0.090 0.000 1.382 340 I CB -0.174 37.788 38.000 -0.063 0.000 1.060 340 I HN 0.408 nan 8.210 nan 0.000 0.418 341 L N 1.106 122.254 121.223 -0.126 0.000 2.191 341 L HA -0.095 4.297 4.340 0.087 0.000 0.212 341 L C 2.278 179.019 176.870 -0.216 0.000 1.103 341 L CA 1.970 56.713 54.840 -0.162 0.000 0.769 341 L CB -1.111 40.849 42.059 -0.165 0.000 0.908 341 L HN 0.193 nan 8.230 nan 0.000 0.438 342 G N -0.995 107.666 108.800 -0.231 0.000 2.446 342 G HA2 -0.286 3.726 3.960 0.087 0.000 0.217 342 G HA3 -0.286 3.726 3.960 0.087 0.000 0.217 342 G C 1.616 176.419 174.900 -0.161 0.000 1.168 342 G CA 0.827 45.786 45.100 -0.236 0.000 0.771 342 G HN 0.610 nan 8.290 nan 0.000 0.551 343 A N 0.563 123.307 122.820 -0.127 0.000 1.902 343 A HA 0.005 4.377 4.320 0.087 0.000 0.217 343 A C 2.487 180.031 177.584 -0.067 0.000 1.181 343 A CA 1.934 53.920 52.037 -0.085 0.000 0.623 343 A CB -0.389 18.569 19.000 -0.071 0.000 0.818 343 A HN 0.392 nan 8.150 nan 0.000 0.443 344 M N -0.513 119.040 119.600 -0.079 0.000 2.065 344 M HA -0.163 4.369 4.480 0.087 0.000 0.259 344 M C 2.127 178.399 176.300 -0.047 0.000 1.069 344 M CA 1.666 56.931 55.300 -0.058 0.000 1.110 344 M CB -0.580 31.976 32.600 -0.072 0.000 1.328 344 M HN 0.371 nan 8.290 nan 0.000 0.405 345 L N -0.847 120.317 121.223 -0.099 0.000 2.056 345 L HA -0.191 4.202 4.340 0.087 0.000 0.207 345 L C 2.710 179.594 176.870 0.024 0.000 1.078 345 L CA 0.799 55.599 54.840 -0.066 0.000 0.749 345 L CB -0.629 41.318 42.059 -0.187 0.000 0.901 345 L HN 0.394 nan 8.230 nan 0.000 0.433 346 M N -0.567 119.024 119.600 -0.014 0.000 2.117 346 M HA -0.147 4.385 4.480 0.087 0.000 0.262 346 M C 2.343 178.694 176.300 0.085 0.000 1.065 346 M CA 1.829 57.147 55.300 0.029 0.000 1.114 346 M CB -1.285 31.298 32.600 -0.029 0.000 1.361 346 M HN 0.247 nan 8.290 nan 0.000 0.408 347 T N -0.156 114.426 114.554 0.047 0.000 2.777 347 T HA -0.162 4.240 4.350 0.087 0.000 0.266 347 T C 1.756 176.505 174.700 0.082 0.000 1.040 347 T CA 1.507 63.641 62.100 0.056 0.000 1.141 347 T CB -0.176 68.704 68.868 0.021 0.000 0.868 347 T HN 0.473 nan 8.240 nan 0.000 0.444 348 E N 0.220 120.475 120.200 0.092 0.000 2.077 348 E HA -0.246 4.156 4.350 0.087 0.000 0.193 348 E C 2.091 178.781 176.600 0.149 0.000 0.989 348 E CA 1.268 57.737 56.400 0.116 0.000 0.800 348 E CB -0.112 29.667 29.700 0.131 0.000 0.746 348 E HN 0.675 nan 8.360 nan 0.000 0.452 349 H N 0.535 119.673 119.070 0.114 0.000 2.321 349 H HA -0.074 4.531 4.556 0.083 0.000 0.300 349 H C 1.879 177.312 175.328 0.176 0.000 1.087 349 H CA 2.309 58.440 56.048 0.139 0.000 1.319 349 H CB -0.097 29.727 29.762 0.104 0.000 1.379 349 H HN 0.118 nan 8.280 nan 0.000 0.501 350 N N 0.237 118.960 118.700 0.039 0.000 2.142 350 N HA -0.100 4.693 4.740 0.087 0.000 0.186 350 N C 2.093 177.678 175.510 0.125 0.000 1.023 350 N CA 1.456 54.571 53.050 0.109 0.000 0.852 350 N CB -0.139 38.515 38.487 0.279 0.000 0.998 350 N HN 0.474 nan 8.380 nan 0.000 0.424 351 I N 0.679 121.291 120.570 0.071 0.000 2.315 351 I HA -0.165 4.057 4.170 0.087 0.000 0.248 351 I C 2.199 178.354 176.117 0.063 0.000 1.117 351 I CA 0.687 62.021 61.300 0.057 0.000 1.404 351 I CB -0.283 37.756 38.000 0.065 0.000 1.071 351 I HN 0.042 nan 8.210 nan 0.000 0.419 352 A N 0.879 123.725 122.820 0.042 0.000 1.933 352 A HA -0.258 4.114 4.320 0.087 0.000 0.218 352 A C 2.234 179.799 177.584 -0.033 0.000 1.175 352 A CA 1.369 53.425 52.037 0.032 0.000 0.628 352 A CB -0.946 18.093 19.000 0.065 0.000 0.814 352 A HN 0.447 nan 8.150 nan 0.000 0.444 353 F N -0.749 119.044 119.950 -0.263 0.000 2.095 353 F HA -0.218 4.359 4.527 0.083 0.000 0.298 353 F C 2.124 177.717 175.800 -0.346 0.000 1.104 353 F CA 1.944 59.723 58.000 -0.368 0.000 1.232 353 F CB -0.436 38.238 39.000 -0.543 0.000 0.987 353 F HN 0.298 nan 8.300 nan 0.000 0.475 354 Y N 0.702 120.812 120.300 -0.316 0.000 2.165 354 Y HA -0.281 4.320 4.550 0.086 0.000 0.286 354 Y C 2.630 178.300 175.900 -0.384 0.000 1.155 354 Y CA 1.901 59.678 58.100 -0.538 0.000 1.164 354 Y CB -0.692 37.227 38.460 -0.902 0.000 0.978 354 Y HN 0.137 nan 8.280 nan 0.000 0.513 355 Q N 0.020 119.785 119.800 -0.059 0.000 2.119 355 Q HA -0.198 4.194 4.340 0.087 0.000 0.201 355 Q C 2.118 178.069 176.000 -0.080 0.000 0.972 355 Q CA 1.382 57.179 55.803 -0.010 0.000 0.847 355 Q CB -0.450 28.322 28.738 0.055 0.000 0.903 355 Q HN 0.635 nan 8.270 nan 0.000 0.433 356 Q N 0.193 119.905 119.800 -0.147 0.000 2.124 356 Q HA -0.138 4.254 4.340 0.087 0.000 0.202 356 Q C 2.122 178.043 176.000 -0.131 0.000 0.977 356 Q CA 0.891 56.612 55.803 -0.137 0.000 0.850 356 Q CB -0.180 28.472 28.738 -0.144 0.000 0.901 356 Q HN 0.192 nan 8.270 nan 0.000 0.429 357 L N 0.213 121.263 121.223 -0.288 0.000 2.012 357 L HA -0.219 4.173 4.340 0.087 0.000 0.210 357 L C 2.010 178.767 176.870 -0.187 0.000 1.073 357 L CA 1.800 56.514 54.840 -0.209 0.000 0.748 357 L CB -0.375 41.361 42.059 -0.539 0.000 0.891 357 L HN 0.229 nan 8.230 nan 0.000 0.431 358 M N -1.057 118.441 119.600 -0.170 0.000 2.117 358 M HA -0.178 4.354 4.480 0.087 0.000 0.262 358 M C 2.335 178.562 176.300 -0.121 0.000 1.065 358 M CA 1.603 56.842 55.300 -0.102 0.000 1.114 358 M CB -1.497 31.107 32.600 0.008 0.000 1.361 358 M HN 0.401 nan 8.290 nan 0.000 0.408 359 Q N 0.966 120.700 119.800 -0.109 0.000 2.084 359 Q HA -0.104 4.289 4.340 0.087 0.000 0.202 359 Q C 1.896 177.783 176.000 -0.189 0.000 0.978 359 Q CA 1.818 57.554 55.803 -0.111 0.000 0.844 359 Q CB -0.162 28.533 28.738 -0.071 0.000 0.898 359 Q HN 0.458 nan 8.270 nan 0.000 0.426 360 K N -0.325 119.923 120.400 -0.254 0.000 2.103 360 K HA -0.111 4.261 4.320 0.087 0.000 0.207 360 K C 2.077 178.258 176.600 -0.698 0.000 1.048 360 K CA 1.429 57.438 56.287 -0.463 0.000 0.930 360 K CB -0.191 32.014 32.500 -0.492 0.000 0.716 360 K HN 0.287 nan 8.250 nan 0.000 0.444 361 I N 0.626 120.862 120.570 -0.557 0.000 2.202 361 I HA -0.272 3.951 4.170 0.087 0.000 0.242 361 I C 2.427 178.316 176.117 -0.381 0.000 1.091 361 I CA 1.210 62.233 61.300 -0.463 0.000 1.368 361 I CB -0.185 37.653 38.000 -0.270 0.000 1.058 361 I HN 0.131 nan 8.210 nan 0.000 0.410 362 R N 0.606 120.946 120.500 -0.266 0.000 2.073 362 R HA -0.177 4.216 4.340 0.087 0.000 0.234 362 R C 1.944 178.139 176.300 -0.176 0.000 1.134 362 R CA 1.692 57.674 56.100 -0.196 0.000 0.952 362 R CB -0.443 29.784 30.300 -0.122 0.000 0.850 362 R HN 0.363 nan 8.270 nan 0.000 0.433 363 D N 0.187 120.481 120.400 -0.177 0.000 2.117 363 D HA -0.125 4.567 4.640 0.087 0.000 0.197 363 D C 2.071 178.299 176.300 -0.121 0.000 0.987 363 D CA 1.857 55.777 54.000 -0.134 0.000 0.829 363 D CB -0.198 40.525 40.800 -0.129 0.000 0.961 363 D HN 0.235 nan 8.370 nan 0.000 0.460 364 S N 0.241 115.841 115.700 -0.166 0.000 2.387 364 S HA -0.079 4.443 4.470 0.087 0.000 0.226 364 S C 2.280 176.885 174.600 0.007 0.000 1.026 364 S CA 0.412 58.581 58.200 -0.052 0.000 0.972 364 S CB -0.584 62.600 63.200 -0.027 0.000 0.814 364 S HN 0.235 nan 8.310 nan 0.000 0.477 365 I N 2.121 122.634 120.570 -0.095 0.000 2.179 365 I HA -0.147 4.075 4.170 0.087 0.000 0.242 365 I C 2.693 178.777 176.117 -0.054 0.000 1.088 365 I CA 1.310 62.554 61.300 -0.093 0.000 1.357 365 I CB -0.644 37.205 38.000 -0.253 0.000 1.051 365 I HN 0.281 nan 8.210 nan 0.000 0.409 366 S N 0.100 115.754 115.700 -0.075 0.000 2.400 366 S HA -0.190 4.333 4.470 0.087 0.000 0.232 366 S C 1.665 176.247 174.600 -0.030 0.000 1.025 366 S CA 1.314 59.481 58.200 -0.056 0.000 0.993 366 S CB -0.286 62.877 63.200 -0.062 0.000 0.808 366 S HN 0.495 nan 8.310 nan 0.000 0.478 367 E N -0.189 119.999 120.200 -0.020 0.000 2.474 367 E HA 0.249 4.651 4.350 0.087 0.000 0.195 367 E C 0.937 177.548 176.600 0.019 0.000 1.039 367 E CA 0.095 56.493 56.400 -0.003 0.000 0.881 367 E CB 0.317 30.014 29.700 -0.005 0.000 0.970 367 E HN 0.471 nan 8.360 nan 0.000 0.486 368 G N 2.967 111.786 108.800 0.032 0.000 2.246 368 G HA2 -0.338 3.674 3.960 0.087 0.000 0.273 368 G HA3 -0.338 3.674 3.960 0.087 0.000 0.273 368 G C 0.456 175.403 174.900 0.078 0.000 1.055 368 G CA 0.732 45.864 45.100 0.055 0.000 0.851 368 G HN 0.408 nan 8.290 nan 0.000 0.500 369 R N -1.579 118.985 120.500 0.106 0.000 2.668 369 R HA 0.461 4.853 4.340 0.087 0.000 0.435 369 R C 1.215 177.638 176.300 0.205 0.000 1.059 369 R CA -0.356 55.816 56.100 0.120 0.000 1.073 369 R CB -0.129 30.225 30.300 0.089 0.000 1.401 369 R HN 0.217 nan 8.270 nan 0.000 0.590 370 F N 2.118 122.106 119.950 0.063 0.000 2.206 370 F HA 0.066 4.645 4.527 0.087 0.000 0.298 370 F C 2.425 178.314 175.800 0.149 0.000 1.090 370 F CA 1.650 59.715 58.000 0.109 0.000 1.323 370 F CB -0.268 38.765 39.000 0.055 0.000 1.028 370 F HN 0.310 nan 8.300 nan 0.000 0.492 371 S N -0.096 115.583 115.700 -0.036 0.000 2.370 371 S HA -0.287 4.235 4.470 0.087 0.000 0.226 371 S C 2.005 176.534 174.600 -0.118 0.000 1.033 371 S CA 1.707 59.808 58.200 -0.166 0.000 1.011 371 S CB -0.795 62.378 63.200 -0.045 0.000 0.852 371 S HN 0.466 nan 8.310 nan 0.000 0.457 372 Q N -0.168 119.623 119.800 -0.014 0.000 2.119 372 Q HA -0.004 4.389 4.340 0.087 0.000 0.201 372 Q C 1.621 177.624 176.000 0.004 0.000 0.972 372 Q CA 1.482 57.286 55.803 0.002 0.000 0.847 372 Q CB -0.584 28.177 28.738 0.038 0.000 0.903 372 Q HN 0.686 nan 8.270 nan 0.000 0.433 373 F N 0.238 120.152 119.950 -0.060 0.000 2.126 373 F HA -0.154 4.425 4.527 0.087 0.000 0.299 373 F C 1.853 177.625 175.800 -0.047 0.000 1.096 373 F CA 1.742 59.725 58.000 -0.028 0.000 1.255 373 F CB -0.640 38.391 39.000 0.052 0.000 0.997 373 F HN 0.135 nan 8.300 nan 0.000 0.479 374 A N 0.129 122.777 122.820 -0.287 0.000 1.898 374 A HA -0.139 4.233 4.320 0.087 0.000 0.216 374 A C 2.258 179.745 177.584 -0.162 0.000 1.181 374 A CA 2.318 54.158 52.037 -0.328 0.000 0.620 374 A CB -1.593 17.120 19.000 -0.478 0.000 0.819 374 A HN 0.544 nan 8.150 nan 0.000 0.442 375 Q N 0.047 119.765 119.800 -0.137 0.000 2.020 375 Q HA -0.275 4.117 4.340 0.087 0.000 0.202 375 Q C 1.763 177.718 176.000 -0.074 0.000 0.982 375 Q CA 2.077 57.840 55.803 -0.066 0.000 0.838 375 Q CB -1.096 27.613 28.738 -0.049 0.000 0.899 375 Q HN 0.724 nan 8.270 nan 0.000 0.423 376 D N -0.561 119.766 120.400 -0.122 0.000 2.104 376 D HA -0.100 4.592 4.640 0.087 0.000 0.194 376 D C 1.623 177.826 176.300 -0.162 0.000 0.994 376 D CA 1.403 55.328 54.000 -0.126 0.000 0.830 376 D CB -0.602 40.124 40.800 -0.124 0.000 0.959 376 D HN 0.560 nan 8.370 nan 0.000 0.452 377 F N 2.434 122.116 119.950 -0.447 0.000 2.065 377 F HA -0.225 4.354 4.527 0.086 0.000 0.298 377 F C 2.213 177.931 175.800 -0.136 0.000 1.112 377 F CA 1.870 59.642 58.000 -0.380 0.000 1.212 377 F CB -0.029 38.583 39.000 -0.647 0.000 0.975 377 F HN -0.078 nan 8.300 nan 0.000 0.476 378 R N 0.293 120.693 120.500 -0.167 0.000 2.276 378 R HA 0.314 4.706 4.340 0.087 0.000 0.196 378 R C 2.115 178.403 176.300 -0.019 0.000 0.961 378 R CA 0.711 56.688 56.100 -0.206 0.000 1.024 378 R CB -0.930 29.536 30.300 0.276 0.000 0.940 378 R HN 0.300 nan 8.270 nan 0.000 0.480 379 A N 2.208 125.014 122.820 -0.024 0.000 1.940 379 A HA -0.167 4.205 4.320 0.087 0.000 0.219 379 A C 2.247 179.811 177.584 -0.033 0.000 1.176 379 A CA 1.481 53.522 52.037 0.005 0.000 0.631 379 A CB -0.446 18.549 19.000 -0.007 0.000 0.814 379 A HN 0.382 nan 8.150 nan 0.000 0.446 380 R N -2.799 117.636 120.500 -0.108 0.000 2.140 380 R HA -0.002 4.390 4.340 0.087 0.000 0.213 380 R C 1.973 178.177 176.300 -0.161 0.000 1.059 380 R CA 0.850 56.895 56.100 -0.091 0.000 1.000 380 R CB -0.325 29.946 30.300 -0.049 0.000 0.910 380 R HN 0.541 nan 8.270 nan 0.000 0.455 381 Y N 0.141 120.117 120.300 -0.540 0.000 2.242 381 Y HA -0.034 4.568 4.550 0.086 0.000 0.291 381 Y C -0.087 175.431 175.900 -0.636 0.000 1.137 381 Y CA 1.104 58.747 58.100 -0.761 0.000 1.181 381 Y CB 0.081 37.635 38.460 -1.510 0.000 0.989 381 Y HN -0.120 nan 8.280 nan 0.000 0.527 382 F N 0.000 119.896 119.950 -0.090 0.000 2.286 382 F HA 0.000 4.580 4.527 0.088 0.000 0.279 382 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 382 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574