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 3bl3_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGFQVMS DATA SEQUENCE LXXXXKQSEE GVTFKSHXXG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAGGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.311 176.300 0.018 0.000 0.893 11 R CA 0.000 56.102 56.100 0.003 0.000 0.921 11 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 12 P HA 0.209 nan 4.420 nan 0.000 0.278 12 P C -0.161 177.190 177.300 0.086 0.000 1.266 12 P CA -0.557 62.574 63.100 0.052 0.000 0.807 12 P CB 1.124 32.854 31.700 0.050 0.000 1.094 13 R N 0.104 120.678 120.500 0.124 0.000 2.083 13 R HA -0.090 4.302 4.340 0.086 0.000 0.237 13 R C -0.299 176.177 176.300 0.294 0.000 1.137 13 R CA 1.317 57.524 56.100 0.179 0.000 0.951 13 R CB -0.148 30.264 30.300 0.185 0.000 0.851 13 R HN 0.524 nan 8.270 nan 0.000 0.434 14 F N -0.727 119.277 119.950 0.091 0.000 2.639 14 F HA 0.313 4.892 4.527 0.086 0.000 0.326 14 F C -1.639 174.227 175.800 0.110 0.000 1.150 14 F CA -0.584 57.482 58.000 0.109 0.000 1.057 14 F CB 2.091 41.170 39.000 0.131 0.000 1.300 14 F HN -0.136 nan 8.300 nan 0.000 0.486 15 S N 6.541 121.997 115.700 -0.407 0.000 2.706 15 S HA 0.486 5.008 4.470 0.086 0.000 0.270 15 S C -2.047 172.386 174.600 -0.279 0.000 1.163 15 S CA -0.346 57.729 58.200 -0.209 0.000 1.042 15 S CB 0.359 63.512 63.200 -0.078 0.000 1.079 15 S HN 0.557 nan 8.310 nan 0.000 0.474 16 F N 5.652 125.389 119.950 -0.356 0.000 2.385 16 F HA 0.706 5.284 4.527 0.085 0.000 0.360 16 F C -0.095 175.637 175.800 -0.115 0.000 1.122 16 F CA -0.722 57.128 58.000 -0.250 0.000 1.090 16 F CB 1.317 40.236 39.000 -0.135 0.000 1.150 16 F HN 0.492 nan 8.300 nan 0.000 0.472 17 S N 6.684 122.067 115.700 -0.528 0.000 2.532 17 S HA 0.695 5.217 4.470 0.086 0.000 0.299 17 S C -0.737 173.471 174.600 -0.655 0.000 1.105 17 S CA -0.828 57.071 58.200 -0.501 0.000 1.018 17 S CB 1.366 64.419 63.200 -0.245 0.000 1.021 17 S HN 0.540 nan 8.310 nan 0.000 0.483 18 I N 2.744 122.964 120.570 -0.584 0.000 2.315 18 I HA 0.410 4.631 4.170 0.086 0.000 0.291 18 I C 1.081 177.056 176.117 -0.237 0.000 1.006 18 I CA -0.701 60.339 61.300 -0.435 0.000 1.265 18 I CB 1.545 39.333 38.000 -0.354 0.000 1.387 18 I HN 0.940 nan 8.210 nan 0.000 0.475 19 A N 5.292 128.006 122.820 -0.177 0.000 2.063 19 A HA 0.664 5.036 4.320 0.086 0.000 0.211 19 A C 0.889 178.420 177.584 -0.089 0.000 1.177 19 A CA 0.640 52.606 52.037 -0.118 0.000 0.759 19 A CB 0.247 19.188 19.000 -0.099 0.000 0.857 19 A HN 0.748 nan 8.150 nan 0.000 0.468 20 A N -0.836 121.932 122.820 -0.087 0.000 2.606 20 A HA 0.768 5.139 4.320 0.086 0.000 0.293 20 A C -0.736 176.816 177.584 -0.054 0.000 1.082 20 A CA -0.755 51.245 52.037 -0.062 0.000 0.685 20 A CB 1.102 20.069 19.000 -0.055 0.000 1.284 20 A HN 0.287 nan 8.150 nan 0.000 0.408 21 R N 0.056 120.538 120.500 -0.030 0.000 2.808 21 R HA 0.763 5.154 4.340 0.086 0.000 0.272 21 R C -1.355 174.955 176.300 0.017 0.000 0.995 21 R CA -0.719 55.375 56.100 -0.010 0.000 0.917 21 R CB 2.495 32.795 30.300 0.001 0.000 1.217 21 R HN 0.751 nan 8.270 nan 0.000 0.471 22 E N 0.716 120.943 120.200 0.045 0.000 2.404 22 E HA 0.278 4.680 4.350 0.086 0.000 0.298 22 E C -0.228 176.440 176.600 0.113 0.000 0.908 22 E CA 0.252 56.706 56.400 0.089 0.000 0.808 22 E CB 1.177 30.964 29.700 0.146 0.000 1.380 22 E HN 0.821 nan 8.360 nan 0.000 0.392 23 G N 4.253 113.104 108.800 0.085 0.000 2.556 23 G HA2 -0.386 3.625 3.960 0.086 0.000 0.283 23 G HA3 -0.386 3.625 3.960 0.086 0.000 0.283 23 G C 0.604 175.551 174.900 0.078 0.000 1.177 23 G CA 0.487 45.636 45.100 0.082 0.000 0.978 23 G HN 0.552 nan 8.290 nan 0.000 0.554 24 K N 1.353 121.806 120.400 0.088 0.000 2.400 24 K HA 0.478 4.850 4.320 0.086 0.000 0.194 24 K C 1.441 178.097 176.600 0.094 0.000 1.033 24 K CA 0.559 56.897 56.287 0.085 0.000 1.021 24 K CB 0.175 32.720 32.500 0.074 0.000 0.808 24 K HN 0.801 nan 8.250 nan 0.000 0.505 25 A N 2.025 124.903 122.820 0.097 0.000 2.462 25 A HA 0.299 4.671 4.320 0.086 0.000 0.243 25 A C -0.311 177.265 177.584 -0.014 0.000 1.076 25 A CA 0.001 52.052 52.037 0.024 0.000 0.773 25 A CB 0.246 19.220 19.000 -0.044 0.000 1.010 25 A HN 0.176 nan 8.150 nan 0.000 0.493 26 R N 0.024 120.502 120.500 -0.036 0.000 2.725 26 R HA 0.729 5.120 4.340 0.086 0.000 0.277 26 R C -0.705 175.565 176.300 -0.050 0.000 0.987 26 R CA -0.399 55.687 56.100 -0.023 0.000 0.901 26 R CB 2.105 32.432 30.300 0.046 0.000 1.207 26 R HN 0.667 nan 8.270 nan 0.000 0.463 27 T N 0.064 114.579 114.554 -0.066 0.000 2.886 27 T HA 0.828 5.230 4.350 0.086 0.000 0.292 27 T C -0.595 174.064 174.700 -0.068 0.000 1.012 27 T CA 0.002 62.064 62.100 -0.064 0.000 0.982 27 T CB 1.391 70.195 68.868 -0.105 0.000 1.018 27 T HN 0.767 nan 8.240 nan 0.000 0.451 28 G N 1.907 110.688 108.800 -0.033 0.000 2.450 28 G HA2 0.632 4.644 3.960 0.086 0.000 0.273 28 G HA3 0.632 4.644 3.960 0.086 0.000 0.273 28 G C -0.833 174.061 174.900 -0.009 0.000 1.221 28 G CA 0.061 45.109 45.100 -0.087 0.000 0.900 28 G HN 1.147 nan 8.290 nan 0.000 0.483 29 T N -1.948 112.588 114.554 -0.030 0.000 2.900 29 T HA 0.728 5.130 4.350 0.086 0.000 0.303 29 T C -1.097 173.651 174.700 0.080 0.000 1.142 29 T CA -0.586 61.532 62.100 0.030 0.000 1.007 29 T CB 1.931 70.784 68.868 -0.024 0.000 1.156 29 T HN 0.624 nan 8.240 nan 0.000 0.490 30 I N 1.674 122.278 120.570 0.057 0.000 2.382 30 I HA 0.356 4.578 4.170 0.086 0.000 0.286 30 I C -0.001 176.052 176.117 -0.107 0.000 1.002 30 I CA -0.691 60.572 61.300 -0.062 0.000 1.135 30 I CB 1.725 39.677 38.000 -0.080 0.000 1.288 30 I HN 0.674 nan 8.210 nan 0.000 0.448 31 E N 7.464 127.569 120.200 -0.158 0.000 2.197 31 E HA 0.610 5.012 4.350 0.086 0.000 0.281 31 E C -0.787 175.770 176.600 -0.071 0.000 0.995 31 E CA -0.411 55.937 56.400 -0.087 0.000 0.808 31 E CB 1.827 31.488 29.700 -0.066 0.000 1.093 31 E HN 0.459 nan 8.360 nan 0.000 0.394 32 M N 1.834 121.433 119.600 -0.001 0.000 2.631 32 M HA 0.250 4.782 4.480 0.086 0.000 0.288 32 M C 0.467 176.792 176.300 0.042 0.000 1.260 32 M CA -0.968 54.369 55.300 0.062 0.000 0.842 32 M CB 1.690 34.356 32.600 0.109 0.000 1.743 32 M HN 0.171 nan 8.290 nan 0.000 0.461 33 K N 0.718 121.149 120.400 0.052 0.000 2.059 33 K HA -0.095 4.277 4.320 0.086 0.000 0.212 33 K C 1.538 178.133 176.600 -0.009 0.000 1.050 33 K CA 2.006 58.305 56.287 0.019 0.000 0.927 33 K CB -0.116 32.394 32.500 0.016 0.000 0.714 33 K HN 0.417 nan 8.250 nan 0.000 0.447 34 R N -0.712 119.782 120.500 -0.010 0.000 2.323 34 R HA 0.156 4.548 4.340 0.086 0.000 0.198 34 R C 0.329 176.612 176.300 -0.029 0.000 0.988 34 R CA 0.507 56.584 56.100 -0.038 0.000 1.041 34 R CB 0.324 30.595 30.300 -0.047 0.000 0.926 34 R HN 0.310 nan 8.270 nan 0.000 0.476 35 G N -0.878 107.918 108.800 -0.007 0.000 2.368 35 G HA2 0.031 4.043 3.960 0.086 0.000 0.302 35 G HA3 0.031 4.043 3.960 0.086 0.000 0.302 35 G C -1.535 173.367 174.900 0.004 0.000 1.329 35 G CA -1.057 44.036 45.100 -0.012 0.000 0.935 35 G HN -0.093 nan 8.290 nan 0.000 0.590 36 V N 0.425 120.339 119.914 -0.001 0.000 2.539 36 V HA 0.634 4.806 4.120 0.086 0.000 0.292 36 V C 0.310 176.417 176.094 0.023 0.000 1.045 36 V CA -0.447 61.854 62.300 0.002 0.000 0.945 36 V CB 1.423 33.241 31.823 -0.008 0.000 0.993 36 V HN 0.590 nan 8.190 nan 0.000 0.464 37 I N 4.757 125.343 120.570 0.026 0.000 2.382 37 I HA 0.474 4.695 4.170 0.086 0.000 0.286 37 I C 0.172 176.317 176.117 0.048 0.000 1.002 37 I CA -0.487 60.840 61.300 0.046 0.000 1.135 37 I CB 1.392 39.420 38.000 0.046 0.000 1.288 37 I HN 0.487 nan 8.210 nan 0.000 0.448 38 R N 3.912 124.441 120.500 0.048 0.000 2.265 38 R HA 0.434 4.826 4.340 0.086 0.000 0.314 38 R C -0.086 176.251 176.300 0.062 0.000 1.053 38 R CA -0.326 55.799 56.100 0.042 0.000 0.931 38 R CB 1.146 31.461 30.300 0.025 0.000 1.024 38 R HN 0.657 nan 8.270 nan 0.000 0.457 39 T N 0.582 115.183 114.554 0.078 0.000 2.885 39 T HA 0.467 4.869 4.350 0.086 0.000 0.285 39 T C -2.612 172.121 174.700 0.055 0.000 1.019 39 T CA -2.863 59.297 62.100 0.100 0.000 1.010 39 T CB 2.161 71.133 68.868 0.172 0.000 1.022 39 T HN 0.183 nan 8.240 nan 0.000 0.466 40 P HA 0.417 nan 4.420 nan 0.000 0.266 40 P C -1.006 176.386 177.300 0.153 0.000 1.195 40 P CA -0.110 63.069 63.100 0.131 0.000 0.768 40 P CB 0.402 32.190 31.700 0.148 0.000 0.838 41 A N 3.141 126.088 122.820 0.213 0.000 2.380 41 A HA 0.725 5.097 4.320 0.086 0.000 0.315 41 A C -1.557 176.221 177.584 0.322 0.000 1.101 41 A CA -0.477 51.680 52.037 0.200 0.000 0.771 41 A CB 0.801 19.863 19.000 0.104 0.000 1.287 41 A HN 0.460 nan 8.150 nan 0.000 0.436 42 F N 1.776 121.805 119.950 0.131 0.000 2.467 42 F HA 0.686 5.262 4.527 0.082 0.000 0.336 42 F C -0.448 175.384 175.800 0.054 0.000 1.123 42 F CA -0.882 57.203 58.000 0.142 0.000 0.964 42 F CB 1.551 40.627 39.000 0.127 0.000 1.136 42 F HN 0.479 nan 8.300 nan 0.000 0.447 43 M N 8.486 127.639 119.600 -0.746 0.000 2.088 43 M HA 0.363 4.895 4.480 0.086 0.000 0.346 43 M C -2.440 173.369 176.300 -0.819 0.000 1.111 43 M CA -1.758 53.186 55.300 -0.592 0.000 1.017 43 M CB 1.238 33.585 32.600 -0.422 0.000 1.568 43 M HN 0.343 nan 8.290 nan 0.000 0.445 44 P HA 0.100 nan 4.420 nan 0.000 0.269 44 P C -0.848 176.253 177.300 -0.332 0.000 1.215 44 P CA -0.341 62.559 63.100 -0.333 0.000 0.780 44 P CB 0.624 32.217 31.700 -0.180 0.000 0.898 45 V N 2.249 122.022 119.914 -0.236 0.000 2.407 45 V HA 0.489 4.661 4.120 0.086 0.000 0.278 45 V C 1.015 177.007 176.094 -0.169 0.000 1.037 45 V CA -0.158 62.026 62.300 -0.192 0.000 0.900 45 V CB 1.053 32.797 31.823 -0.131 0.000 0.983 45 V HN 0.720 nan 8.190 nan 0.000 0.459 46 G N 2.042 110.736 108.800 -0.177 0.000 2.922 46 G HA2 0.324 4.336 3.960 0.086 0.000 0.335 46 G HA3 0.324 4.336 3.960 0.086 0.000 0.335 46 G C 0.724 175.566 174.900 -0.096 0.000 1.016 46 G CA 0.424 45.431 45.100 -0.154 0.000 1.306 46 G HN 0.732 nan 8.290 nan 0.000 0.465 47 T N 2.352 116.848 114.554 -0.096 0.000 2.452 47 T HA -0.125 4.276 4.350 0.086 0.000 0.251 47 T C 1.796 176.459 174.700 -0.061 0.000 1.232 47 T CA 2.088 64.122 62.100 -0.111 0.000 1.226 47 T CB -0.233 68.512 68.868 -0.205 0.000 0.864 47 T HN 0.695 nan 8.240 nan 0.000 0.399 48 A N -0.254 122.525 122.820 -0.068 0.000 3.175 48 A HA 0.720 5.092 4.320 0.086 0.000 0.289 48 A C 0.939 178.545 177.584 0.037 0.000 1.429 48 A CA 0.575 52.614 52.037 0.004 0.000 1.155 48 A CB -1.112 17.886 19.000 -0.004 0.000 1.169 48 A HN 1.701 nan 8.150 nan 0.000 0.574 49 A N -0.056 122.789 122.820 0.042 0.000 2.860 49 A HA -0.099 4.273 4.320 0.086 0.000 0.267 49 A C 0.677 178.257 177.584 -0.006 0.000 1.421 49 A CA 1.547 53.628 52.037 0.073 0.000 0.831 49 A CB -2.187 16.975 19.000 0.270 0.000 1.041 49 A HN 2.189 nan 8.150 nan 0.000 0.623 50 T N -1.561 112.964 114.554 -0.048 0.000 3.012 50 T HA 0.501 4.903 4.350 0.086 0.000 0.330 50 T C -0.784 173.860 174.700 -0.094 0.000 1.321 50 T CA 0.289 62.346 62.100 -0.071 0.000 1.067 50 T CB 1.522 70.354 68.868 -0.061 0.000 1.235 50 T HN 1.108 nan 8.240 nan 0.000 0.479 51 V N 4.613 124.463 119.914 -0.106 0.000 2.353 51 V HA 0.565 4.737 4.120 0.086 0.000 0.264 51 V C 1.112 177.162 176.094 -0.073 0.000 1.049 51 V CA -0.318 61.915 62.300 -0.113 0.000 0.896 51 V CB 0.156 31.894 31.823 -0.141 0.000 1.025 51 V HN 1.248 nan 8.190 nan 0.000 0.475 52 K N 4.124 124.483 120.400 -0.068 0.000 2.392 52 K HA 0.220 4.592 4.320 0.086 0.000 0.259 52 K C 1.329 177.903 176.600 -0.042 0.000 1.141 52 K CA 1.082 57.337 56.287 -0.054 0.000 1.208 52 K CB -1.355 31.114 32.500 -0.051 0.000 0.786 52 K HN 2.348 nan 8.250 nan 0.000 0.498 53 A N 1.027 123.823 122.820 -0.040 0.000 2.979 53 A HA -0.112 4.260 4.320 0.086 0.000 0.260 53 A C 0.291 177.862 177.584 -0.022 0.000 1.282 53 A CA 1.344 53.360 52.037 -0.035 0.000 0.971 53 A CB -2.228 16.748 19.000 -0.040 0.000 1.124 53 A HN 1.206 nan 8.150 nan 0.000 0.826 54 L N -0.893 120.319 121.223 -0.018 0.000 2.408 54 L HA 0.461 4.853 4.340 0.086 0.000 0.268 54 L C 0.347 177.224 176.870 0.013 0.000 0.986 54 L CA -0.837 54.005 54.840 0.004 0.000 0.820 54 L CB 1.940 44.006 42.059 0.011 0.000 1.303 54 L HN 0.238 nan 8.230 nan 0.000 0.411 55 K N 3.390 123.810 120.400 0.035 0.000 2.237 55 K HA 0.181 4.553 4.320 0.086 0.000 0.270 55 K C -1.478 175.179 176.600 0.095 0.000 1.015 55 K CA -1.464 54.852 56.287 0.049 0.000 0.949 55 K CB 1.143 33.674 32.500 0.051 0.000 0.976 55 K HN 0.313 nan 8.250 nan 0.000 0.472 56 P HA -0.260 nan 4.420 nan 0.000 0.218 56 P C 0.750 178.236 177.300 0.310 0.000 1.148 56 P CA 1.551 64.827 63.100 0.294 0.000 0.822 56 P CB 0.145 32.067 31.700 0.370 0.000 0.784 57 E N -0.264 120.037 120.200 0.170 0.000 2.150 57 E HA -0.109 4.293 4.350 0.086 0.000 0.193 57 E C 1.461 178.139 176.600 0.131 0.000 0.985 57 E CA 1.343 57.813 56.400 0.118 0.000 0.814 57 E CB -1.260 28.481 29.700 0.069 0.000 0.752 57 E HN 0.124 nan 8.360 nan 0.000 0.466 58 T N 1.040 115.672 114.554 0.129 0.000 2.857 58 T HA -0.042 4.359 4.350 0.086 0.000 0.266 58 T C 2.069 176.855 174.700 0.144 0.000 1.048 58 T CA 1.046 63.218 62.100 0.120 0.000 1.139 58 T CB -0.089 68.838 68.868 0.098 0.000 0.874 58 T HN 0.026 nan 8.240 nan 0.000 0.455 59 V N 1.968 121.986 119.914 0.173 0.000 2.295 59 V HA -0.176 3.996 4.120 0.086 0.000 0.246 59 V C 2.687 178.952 176.094 0.286 0.000 1.049 59 V CA 1.708 64.118 62.300 0.183 0.000 1.024 59 V CB -0.562 31.337 31.823 0.126 0.000 0.648 59 V HN 0.255 nan 8.190 nan 0.000 0.447 60 R N 1.247 121.986 120.500 0.399 0.000 2.096 60 R HA -0.080 4.312 4.340 0.086 0.000 0.235 60 R C 2.093 178.492 176.300 0.165 0.000 1.127 60 R CA 1.896 58.173 56.100 0.295 0.000 0.968 60 R CB -1.086 29.273 30.300 0.099 0.000 0.861 60 R HN 0.446 nan 8.270 nan 0.000 0.440 61 A N -0.441 122.461 122.820 0.138 0.000 2.019 61 A HA -0.150 4.222 4.320 0.086 0.000 0.219 61 A C 2.084 179.734 177.584 0.111 0.000 1.164 61 A CA 1.996 54.096 52.037 0.106 0.000 0.644 61 A CB -1.137 17.924 19.000 0.101 0.000 0.805 61 A HN 0.636 nan 8.150 nan 0.000 0.449 62 T N -4.402 110.229 114.554 0.128 0.000 3.072 62 T HA 0.327 4.729 4.350 0.086 0.000 0.266 62 T C 1.429 176.197 174.700 0.114 0.000 1.127 62 T CA 1.342 63.514 62.100 0.119 0.000 1.107 62 T CB -0.093 68.847 68.868 0.120 0.000 0.910 62 T HN 1.681 nan 8.240 nan 0.000 0.513 63 G N 0.701 109.575 108.800 0.125 0.000 2.184 63 G HA2 0.073 4.085 3.960 0.086 0.000 0.206 63 G HA3 0.073 4.085 3.960 0.086 0.000 0.206 63 G C 0.237 175.222 174.900 0.143 0.000 0.995 63 G CA -0.178 44.989 45.100 0.112 0.000 0.651 63 G HN 1.115 nan 8.290 nan 0.000 0.511 64 A N 0.384 123.320 122.820 0.193 0.000 2.488 64 A HA 0.543 4.914 4.320 0.086 0.000 0.249 64 A C 1.005 178.768 177.584 0.298 0.000 1.083 64 A CA 0.852 53.023 52.037 0.223 0.000 0.768 64 A CB 0.305 19.420 19.000 0.192 0.000 1.017 64 A HN 0.178 nan 8.150 nan 0.000 0.496 65 D N 0.666 121.205 120.400 0.232 0.000 2.367 65 D HA 0.203 4.895 4.640 0.086 0.000 0.207 65 D C 0.221 176.722 176.300 0.335 0.000 1.034 65 D CA 0.826 54.961 54.000 0.225 0.000 0.861 65 D CB 0.461 41.335 40.800 0.123 0.000 0.943 65 D HN 0.577 nan 8.370 nan 0.000 0.515 66 I N 0.462 121.214 120.570 0.303 0.000 2.908 66 I HA 0.279 4.501 4.170 0.086 0.000 0.300 66 I C -1.756 174.307 176.117 -0.090 0.000 1.385 66 I CA -0.965 60.472 61.300 0.228 0.000 1.004 66 I CB 2.295 40.344 38.000 0.081 0.000 1.309 66 I HN -0.237 nan 8.210 nan 0.000 0.449 67 I N 4.085 124.468 120.570 -0.312 0.000 2.957 67 I HA 0.611 4.832 4.170 0.086 0.000 0.310 67 I C -1.782 174.123 176.117 -0.353 0.000 1.063 67 I CA -0.924 60.078 61.300 -0.496 0.000 1.033 67 I CB 2.105 39.579 38.000 -0.878 0.000 1.230 67 I HN 0.634 nan 8.210 nan 0.000 0.447 68 L N 2.352 123.382 121.223 -0.321 0.000 2.325 68 L HA 0.880 5.272 4.340 0.086 0.000 0.278 68 L C -0.227 176.531 176.870 -0.188 0.000 1.023 68 L CA -0.271 54.429 54.840 -0.232 0.000 0.811 68 L CB 1.609 43.544 42.059 -0.206 0.000 1.249 68 L HN 0.916 nan 8.230 nan 0.000 0.431 69 G N 2.423 111.145 108.800 -0.129 0.000 2.461 69 G HA2 0.338 4.350 3.960 0.086 0.000 0.323 69 G HA3 0.338 4.350 3.960 0.086 0.000 0.323 69 G C -1.231 173.664 174.900 -0.009 0.000 1.229 69 G CA -0.688 44.364 45.100 -0.079 0.000 0.941 69 G HN 0.777 nan 8.290 nan 0.000 0.477 70 N N 1.880 120.610 118.700 0.049 0.000 2.415 70 N HA 0.182 4.974 4.740 0.086 0.000 0.246 70 N C 1.307 176.896 175.510 0.132 0.000 1.078 70 N CA -0.367 52.767 53.050 0.140 0.000 0.942 70 N CB 1.350 40.032 38.487 0.325 0.000 1.140 70 N HN 0.417 nan 8.380 nan 0.000 0.501 71 T N 1.061 115.680 114.554 0.107 0.000 2.720 71 T HA -0.238 4.164 4.350 0.086 0.000 0.268 71 T C 1.534 176.287 174.700 0.088 0.000 1.037 71 T CA 1.197 63.350 62.100 0.089 0.000 1.144 71 T CB -0.384 68.545 68.868 0.102 0.000 0.864 71 T HN 0.557 nan 8.240 nan 0.000 0.444 72 Y N 2.060 122.336 120.300 -0.040 0.000 2.053 72 Y HA -0.292 4.310 4.550 0.086 0.000 0.277 72 Y C 2.585 178.393 175.900 -0.153 0.000 1.159 72 Y CA 1.703 59.720 58.100 -0.138 0.000 1.125 72 Y CB -0.658 37.634 38.460 -0.281 0.000 0.969 72 Y HN 0.378 nan 8.280 nan 0.000 0.492 73 H N -0.166 118.871 119.070 -0.055 0.000 2.353 73 H HA -0.145 4.464 4.556 0.088 0.000 0.300 73 H C 2.459 177.699 175.328 -0.147 0.000 1.090 73 H CA 1.930 57.885 56.048 -0.156 0.000 1.327 73 H CB -0.599 29.170 29.762 0.011 0.000 1.383 73 H HN 0.392 nan 8.280 nan 0.000 0.508 74 L N 0.854 122.102 121.223 0.041 0.000 2.046 74 L HA -0.203 4.188 4.340 0.086 0.000 0.208 74 L C 2.878 179.705 176.870 -0.072 0.000 1.077 74 L CA 1.388 56.225 54.840 -0.006 0.000 0.747 74 L CB -0.468 41.593 42.059 0.005 0.000 0.896 74 L HN 0.286 nan 8.230 nan 0.000 0.432 75 M N -1.632 117.906 119.600 -0.102 0.000 2.374 75 M HA -0.132 4.400 4.480 0.086 0.000 0.264 75 M C 1.887 178.065 176.300 -0.203 0.000 1.067 75 M CA 1.728 56.954 55.300 -0.124 0.000 1.103 75 M CB -0.352 32.193 32.600 -0.092 0.000 1.402 75 M HN 0.177 nan 8.290 nan 0.000 0.444 76 L N 0.623 121.681 121.223 -0.275 0.000 2.145 76 L HA 0.161 4.552 4.340 0.086 0.000 0.201 76 L C 1.481 178.282 176.870 -0.115 0.000 1.075 76 L CA 0.878 55.550 54.840 -0.280 0.000 0.773 76 L CB -0.267 41.567 42.059 -0.374 0.000 0.936 76 L HN 0.480 nan 8.230 nan 0.000 0.451 77 R N 0.446 120.900 120.500 -0.076 0.000 2.510 77 R HA 0.370 4.761 4.340 0.086 0.000 0.287 77 R C -2.572 173.727 176.300 -0.001 0.000 1.084 77 R CA -1.205 54.882 56.100 -0.020 0.000 0.934 77 R CB -0.281 30.023 30.300 0.006 0.000 1.201 77 R HN -0.090 nan 8.270 nan 0.000 0.431 78 P HA 0.200 nan 4.420 nan 0.000 0.255 78 P C 0.399 177.652 177.300 -0.078 0.000 1.248 78 P CA 0.870 63.950 63.100 -0.034 0.000 0.807 78 P CB 0.537 32.215 31.700 -0.037 0.000 1.150 79 G N -0.033 108.714 108.800 -0.088 0.000 2.911 79 G HA2 0.047 4.059 3.960 0.086 0.000 0.686 79 G HA3 0.047 4.059 3.960 0.086 0.000 0.686 79 G C 0.682 175.517 174.900 -0.109 0.000 1.136 79 G CA -0.461 44.589 45.100 -0.083 0.000 0.764 79 G HN 0.178 nan 8.290 nan 0.000 0.626 80 A N 1.229 124.000 122.820 -0.081 0.000 1.877 80 A HA 0.063 4.434 4.320 0.086 0.000 0.216 80 A C 2.125 179.654 177.584 -0.092 0.000 1.186 80 A CA 2.495 54.483 52.037 -0.081 0.000 0.620 80 A CB -0.434 18.539 19.000 -0.045 0.000 0.822 80 A HN 0.951 nan 8.150 nan 0.000 0.443 81 E N -0.650 119.508 120.200 -0.069 0.000 2.118 81 E HA -0.175 4.227 4.350 0.086 0.000 0.195 81 E C 2.156 178.702 176.600 -0.090 0.000 0.992 81 E CA 1.406 57.767 56.400 -0.065 0.000 0.804 81 E CB -0.229 29.446 29.700 -0.043 0.000 0.741 81 E HN 0.640 nan 8.360 nan 0.000 0.458 82 R N 0.407 120.840 120.500 -0.112 0.000 2.066 82 R HA -0.075 4.317 4.340 0.086 0.000 0.232 82 R C 2.217 178.385 176.300 -0.221 0.000 1.131 82 R CA 1.311 57.327 56.100 -0.140 0.000 0.955 82 R CB -0.326 29.890 30.300 -0.140 0.000 0.851 82 R HN 0.170 nan 8.270 nan 0.000 0.432 83 I N 1.014 121.395 120.570 -0.315 0.000 2.208 83 I HA -0.290 3.932 4.170 0.086 0.000 0.245 83 I C 2.559 178.543 176.117 -0.222 0.000 1.097 83 I CA 1.369 62.412 61.300 -0.429 0.000 1.363 83 I CB -0.410 37.347 38.000 -0.405 0.000 1.051 83 I HN 0.369 nan 8.210 nan 0.000 0.413 84 A N 1.044 123.772 122.820 -0.153 0.000 1.877 84 A HA -0.268 4.104 4.320 0.086 0.000 0.216 84 A C 2.629 180.167 177.584 -0.077 0.000 1.186 84 A CA 2.562 54.536 52.037 -0.105 0.000 0.620 84 A CB -0.953 17.991 19.000 -0.094 0.000 0.822 84 A HN 0.385 nan 8.150 nan 0.000 0.443 85 K N -0.079 120.275 120.400 -0.076 0.000 2.147 85 K HA 0.115 4.486 4.320 0.086 0.000 0.205 85 K C 1.654 178.234 176.600 -0.033 0.000 1.049 85 K CA 1.593 57.851 56.287 -0.048 0.000 0.936 85 K CB -1.066 31.407 32.500 -0.045 0.000 0.722 85 K HN 0.533 nan 8.250 nan 0.000 0.446 86 L N -0.914 120.278 121.223 -0.052 0.000 2.591 86 L HA 0.233 4.625 4.340 0.086 0.000 0.228 86 L C 1.671 178.567 176.870 0.044 0.000 1.133 86 L CA 0.547 55.390 54.840 0.006 0.000 0.880 86 L CB 0.127 42.190 42.059 0.006 0.000 1.033 86 L HN 0.629 nan 8.230 nan 0.000 0.450 87 G N -0.716 108.091 108.800 0.012 0.000 2.184 87 G HA2 -0.034 3.977 3.960 0.086 0.000 0.206 87 G HA3 -0.034 3.977 3.960 0.086 0.000 0.206 87 G C 0.524 175.450 174.900 0.043 0.000 0.995 87 G CA -0.267 44.853 45.100 0.033 0.000 0.651 87 G HN 0.810 nan 8.290 nan 0.000 0.511 88 G N -1.716 107.096 108.800 0.020 0.000 2.555 88 G HA2 0.223 4.235 3.960 0.086 0.000 0.686 88 G HA3 0.223 4.235 3.960 0.086 0.000 0.686 88 G C 0.395 175.358 174.900 0.104 0.000 1.275 88 G CA -0.029 45.097 45.100 0.044 0.000 0.871 88 G HN 1.453 nan 8.290 nan 0.000 0.603 89 L N 0.311 121.584 121.223 0.084 0.000 2.017 89 L HA 0.090 4.482 4.340 0.086 0.000 0.208 89 L C 2.657 179.598 176.870 0.119 0.000 1.073 89 L CA 3.165 58.051 54.840 0.076 0.000 0.745 89 L CB -1.089 40.931 42.059 -0.065 0.000 0.894 89 L HN 0.767 nan 8.230 nan 0.000 0.432 90 H N -1.619 117.542 119.070 0.152 0.000 2.289 90 H HA -0.175 4.432 4.556 0.085 0.000 0.296 90 H C 2.554 177.975 175.328 0.155 0.000 1.091 90 H CA 2.021 58.176 56.048 0.180 0.000 1.274 90 H CB -0.678 29.162 29.762 0.130 0.000 1.364 90 H HN 0.411 nan 8.280 nan 0.000 0.490 91 S N -0.547 115.313 115.700 0.266 0.000 2.368 91 S HA -0.169 4.352 4.470 0.086 0.000 0.224 91 S C 2.021 176.742 174.600 0.203 0.000 1.029 91 S CA 0.914 59.225 58.200 0.186 0.000 0.988 91 S CB -0.484 62.804 63.200 0.147 0.000 0.838 91 S HN 0.343 nan 8.310 nan 0.000 0.462 92 F N 3.165 123.149 119.950 0.056 0.000 2.069 92 F HA -0.088 4.496 4.527 0.094 0.000 0.298 92 F C 2.142 177.964 175.800 0.036 0.000 1.113 92 F CA 2.220 60.240 58.000 0.033 0.000 1.214 92 F CB -0.473 38.537 39.000 0.016 0.000 0.978 92 F HN 0.390 nan 8.300 nan 0.000 0.474 93 M N -1.891 117.741 119.600 0.054 0.000 2.502 93 M HA 0.430 4.962 4.480 0.086 0.000 0.243 93 M C 1.346 177.665 176.300 0.032 0.000 1.130 93 M CA 0.964 56.233 55.300 -0.053 0.000 1.055 93 M CB 0.176 32.785 32.600 0.014 0.000 1.457 93 M HN 0.200 nan 8.290 nan 0.000 0.488 94 G N 1.217 110.073 108.800 0.095 0.000 2.132 94 G HA2 -0.228 3.784 3.960 0.086 0.000 0.228 94 G HA3 -0.228 3.784 3.960 0.086 0.000 0.228 94 G C -0.743 174.272 174.900 0.191 0.000 1.000 94 G CA 0.028 45.192 45.100 0.107 0.000 0.693 94 G HN 0.734 nan 8.290 nan 0.000 0.515 95 W N 2.014 123.335 121.300 0.036 0.000 2.411 95 W HA 0.522 5.223 4.660 0.069 0.000 0.317 95 W C 0.056 176.654 176.519 0.132 0.000 1.030 95 W CA -0.088 57.286 57.345 0.049 0.000 1.239 95 W CB 1.249 30.713 29.460 0.007 0.000 1.304 95 W HN 0.267 nan 8.180 nan 0.000 0.437 96 D N 3.566 123.793 120.400 -0.288 0.000 2.340 96 D HA 0.099 4.791 4.640 0.086 0.000 0.217 96 D C 0.337 176.480 176.300 -0.261 0.000 1.081 96 D CA 0.065 53.967 54.000 -0.162 0.000 0.842 96 D CB 0.318 41.028 40.800 -0.150 0.000 0.934 96 D HN 0.191 nan 8.370 nan 0.000 0.511 97 R N 0.143 120.259 120.500 -0.640 0.000 2.606 97 R HA 0.504 4.896 4.340 0.086 0.000 0.249 97 R C -2.457 174.048 176.300 0.342 0.000 1.127 97 R CA -2.100 53.842 56.100 -0.262 0.000 1.133 97 R CB 0.265 30.272 30.300 -0.488 0.000 1.243 97 R HN -0.046 nan 8.270 nan 0.000 0.558 98 P HA -0.008 nan 4.420 nan 0.000 0.266 98 P C -0.833 176.711 177.300 0.407 0.000 1.193 98 P CA 0.801 64.106 63.100 0.342 0.000 0.770 98 P CB 0.420 32.234 31.700 0.190 0.000 0.836 99 I N 2.635 123.372 120.570 0.278 0.000 2.534 99 I HA 0.342 4.563 4.170 0.086 0.000 0.288 99 I C -0.436 175.665 176.117 -0.027 0.000 1.077 99 I CA -0.855 60.475 61.300 0.049 0.000 1.051 99 I CB 1.910 39.848 38.000 -0.104 0.000 1.234 99 I HN 0.174 nan 8.210 nan 0.000 0.425 100 L N 6.632 127.779 121.223 -0.126 0.000 2.295 100 L HA 0.633 5.024 4.340 0.086 0.000 0.285 100 L C -0.176 176.616 176.870 -0.130 0.000 1.035 100 L CA -0.060 54.674 54.840 -0.177 0.000 0.806 100 L CB 1.543 43.413 42.059 -0.314 0.000 1.214 100 L HN 0.708 nan 8.230 nan 0.000 0.426 101 T N -0.248 114.258 114.554 -0.079 0.000 2.807 101 T HA 0.495 4.897 4.350 0.086 0.000 0.279 101 T C -0.463 174.241 174.700 0.007 0.000 0.993 101 T CA -0.985 61.098 62.100 -0.028 0.000 0.970 101 T CB 1.436 70.305 68.868 0.002 0.000 0.950 101 T HN 0.622 nan 8.240 nan 0.000 0.441 102 D N 1.666 122.086 120.400 0.033 0.000 2.414 102 D HA 0.229 4.921 4.640 0.086 0.000 0.251 102 D C 1.426 177.786 176.300 0.100 0.000 1.252 102 D CA -0.384 53.655 54.000 0.065 0.000 0.999 102 D CB 0.292 41.126 40.800 0.056 0.000 1.093 102 D HN 0.502 nan 8.370 nan 0.000 0.515 103 S N -2.428 113.352 115.700 0.133 0.000 2.470 103 S HA 0.260 4.782 4.470 0.086 0.000 0.225 103 S C 1.826 176.586 174.600 0.267 0.000 1.006 103 S CA 0.412 58.751 58.200 0.231 0.000 0.934 103 S CB -0.426 62.971 63.200 0.328 0.000 0.778 103 S HN 1.258 nan 8.310 nan 0.000 0.517 104 G N 0.532 109.447 108.800 0.192 0.000 2.234 104 G HA2 -0.225 3.786 3.960 0.086 0.000 0.235 104 G HA3 -0.225 3.786 3.960 0.086 0.000 0.235 104 G C 1.105 176.072 174.900 0.112 0.000 0.997 104 G CA 0.127 45.336 45.100 0.181 0.000 0.623 104 G HN 0.973 nan 8.290 nan 0.000 0.514 105 G N 0.423 109.311 108.800 0.147 0.000 2.469 105 G HA2 -0.039 3.973 3.960 0.086 0.000 0.219 105 G HA3 -0.039 3.973 3.960 0.086 0.000 0.219 105 G C 1.518 176.342 174.900 -0.127 0.000 1.150 105 G CA 1.718 46.787 45.100 -0.052 0.000 0.763 105 G HN 0.839 nan 8.290 nan 0.000 0.561 106 F N 1.436 121.273 119.950 -0.188 0.000 2.075 106 F HA -0.100 4.479 4.527 0.087 0.000 0.297 106 F C 2.938 178.574 175.800 -0.273 0.000 1.113 106 F CA 2.078 59.964 58.000 -0.190 0.000 1.218 106 F CB -0.248 38.672 39.000 -0.134 0.000 0.984 106 F HN 0.145 nan 8.300 nan 0.000 0.472 107 Q N 0.112 119.851 119.800 -0.102 0.000 2.170 107 Q HA -0.121 4.271 4.340 0.086 0.000 0.203 107 Q C 2.288 177.670 176.000 -1.031 0.000 0.976 107 Q CA 1.614 57.106 55.803 -0.519 0.000 0.858 107 Q CB -0.773 27.583 28.738 -0.637 0.000 0.907 107 Q HN 0.382 nan 8.270 nan 0.000 0.433 108 V N -0.092 119.277 119.914 -0.907 0.000 2.332 108 V HA -0.345 3.827 4.120 0.086 0.000 0.248 108 V C 2.538 178.298 176.094 -0.557 0.000 1.055 108 V CA 2.401 64.164 62.300 -0.895 0.000 1.038 108 V CB -1.129 30.235 31.823 -0.767 0.000 0.651 108 V HN 0.606 nan 8.190 nan 0.000 0.450 109 M N -0.602 118.716 119.600 -0.470 0.000 2.288 109 M HA 0.126 4.657 4.480 0.086 0.000 0.266 109 M C 2.328 178.389 176.300 -0.398 0.000 1.072 109 M CA 2.446 57.524 55.300 -0.369 0.000 1.132 109 M CB -1.730 30.652 32.600 -0.363 0.000 1.386 109 M HN 0.584 nan 8.290 nan 0.000 0.432 110 S N -0.344 115.030 115.700 -0.543 0.000 2.406 110 S HA 0.510 5.032 4.470 0.086 0.000 0.224 110 S C 1.030 175.490 174.600 -0.232 0.000 1.030 110 S CA 0.869 58.816 58.200 -0.421 0.000 0.958 110 S CB 0.002 62.896 63.200 -0.509 0.000 0.811 110 S HN 0.522 nan 8.310 nan 0.000 0.489 117 Q N 0.255 120.132 119.800 0.129 0.000 2.230 117 Q HA 0.907 5.298 4.340 0.086 0.000 0.248 117 Q C 0.497 176.596 176.000 0.166 0.000 0.915 117 Q CA -0.114 55.792 55.803 0.171 0.000 0.900 117 Q CB 1.064 29.888 28.738 0.143 0.000 1.229 117 Q HN 2.280 nan 8.270 nan 0.000 0.439 118 S N -1.418 114.423 115.700 0.236 0.000 2.672 118 S HA 0.431 4.953 4.470 0.086 0.000 0.271 118 S C 0.548 175.356 174.600 0.348 0.000 1.171 118 S CA 0.087 58.415 58.200 0.213 0.000 0.817 118 S CB 1.161 64.457 63.200 0.159 0.000 1.150 118 S HN 0.729 nan 8.310 nan 0.000 0.478 119 E N 0.539 120.907 120.200 0.281 0.000 2.265 119 E HA -0.001 4.401 4.350 0.086 0.000 0.196 119 E C 1.998 178.911 176.600 0.522 0.000 0.996 119 E CA 2.167 58.801 56.400 0.390 0.000 0.832 119 E CB -0.506 29.329 29.700 0.225 0.000 0.756 119 E HN 0.770 nan 8.360 nan 0.000 0.491 120 E N -0.262 120.113 120.200 0.291 0.000 2.158 120 E HA 0.280 4.682 4.350 0.086 0.000 0.191 120 E C 1.230 177.825 176.600 -0.008 0.000 0.982 120 E CA 1.198 57.675 56.400 0.129 0.000 0.823 120 E CB -0.260 29.481 29.700 0.068 0.000 0.766 120 E HN 0.439 nan 8.360 nan 0.000 0.468 121 G N -2.153 106.726 108.800 0.133 0.000 2.491 121 G HA2 0.360 4.372 3.960 0.086 0.000 0.183 121 G HA3 0.360 4.372 3.960 0.086 0.000 0.183 121 G C -1.201 173.837 174.900 0.231 0.000 1.221 121 G CA 0.221 45.320 45.100 -0.001 0.000 0.996 121 G HN 1.072 nan 8.290 nan 0.000 0.474 122 V N 0.900 120.929 119.914 0.191 0.000 2.888 122 V HA 0.831 5.002 4.120 0.086 0.000 0.309 122 V C -0.383 175.889 176.094 0.296 0.000 1.114 122 V CA 0.581 63.038 62.300 0.262 0.000 0.940 122 V CB 1.971 33.978 31.823 0.306 0.000 1.021 122 V HN 1.783 nan 8.190 nan 0.000 0.426 123 T N 3.646 118.372 114.554 0.287 0.000 2.856 123 T HA 0.903 5.304 4.350 0.086 0.000 0.283 123 T C -0.802 174.127 174.700 0.382 0.000 1.008 123 T CA -0.496 61.762 62.100 0.263 0.000 0.997 123 T CB 1.597 70.527 68.868 0.103 0.000 0.992 123 T HN 1.289 nan 8.240 nan 0.000 0.454 124 F N -2.489 117.527 119.950 0.109 0.000 2.711 124 F HA 0.889 5.467 4.527 0.086 0.000 0.313 124 F C -0.795 175.089 175.800 0.140 0.000 1.141 124 F CA -1.669 56.402 58.000 0.118 0.000 0.941 124 F CB 0.560 39.643 39.000 0.139 0.000 1.349 124 F HN 0.819 nan 8.300 nan 0.000 0.464 125 K N 0.595 121.111 120.400 0.192 0.000 2.206 125 K HA 0.687 5.059 4.320 0.086 0.000 0.264 125 K C -0.092 176.658 176.600 0.249 0.000 0.967 125 K CA -0.511 55.840 56.287 0.106 0.000 0.844 125 K CB 1.029 33.583 32.500 0.090 0.000 1.099 125 K HN 1.069 nan 8.250 nan 0.000 0.441 126 S N 1.405 117.234 115.700 0.214 0.000 2.558 126 S HA 0.332 4.853 4.470 0.086 0.000 0.293 126 S C 0.967 175.690 174.600 0.205 0.000 1.292 126 S CA 0.713 59.059 58.200 0.242 0.000 1.063 126 S CB -0.769 62.535 63.200 0.173 0.000 0.831 126 S HN 1.224 nan 8.310 nan 0.000 0.499 131 S N 0.134 115.838 115.700 0.005 0.000 2.559 131 S HA 0.608 5.130 4.470 0.086 0.000 0.282 131 S C 0.710 175.196 174.600 -0.190 0.000 1.336 131 S CA 1.141 59.284 58.200 -0.096 0.000 1.037 131 S CB 0.121 63.285 63.200 -0.060 0.000 0.853 131 S HN 1.500 nan 8.310 nan 0.000 0.523 132 R N 2.195 122.471 120.500 -0.373 0.000 2.428 132 R HA 0.692 5.084 4.340 0.086 0.000 0.294 132 R C -0.389 175.446 176.300 -0.775 0.000 1.000 132 R CA -0.485 55.375 56.100 -0.401 0.000 0.960 132 R CB 0.264 30.414 30.300 -0.250 0.000 1.076 132 R HN 0.881 nan 8.270 nan 0.000 0.475 133 H N 1.535 120.240 119.070 -0.607 0.000 2.980 133 H HA 0.559 5.167 4.556 0.087 0.000 0.367 133 H C -0.850 174.153 175.328 -0.541 0.000 1.206 133 H CA -0.828 54.807 56.048 -0.688 0.000 1.126 133 H CB 2.128 31.257 29.762 -1.054 0.000 1.838 133 H HN 0.605 nan 8.280 nan 0.000 0.552 134 M N 2.391 121.960 119.600 -0.050 0.000 2.535 134 M HA 0.438 4.970 4.480 0.086 0.000 0.314 134 M C -1.988 174.424 176.300 0.187 0.000 1.153 134 M CA -0.902 54.455 55.300 0.095 0.000 0.924 134 M CB 2.094 34.698 32.600 0.005 0.000 1.710 134 M HN 0.470 nan 8.290 nan 0.000 0.451 135 L N 3.212 124.525 121.223 0.151 0.000 2.482 135 L HA 0.738 5.130 4.340 0.086 0.000 0.263 135 L C -1.061 175.526 176.870 -0.471 0.000 0.957 135 L CA 0.262 55.049 54.840 -0.089 0.000 0.836 135 L CB 2.203 44.320 42.059 0.096 0.000 1.324 135 L HN 0.960 nan 8.230 nan 0.000 0.406 136 S N 2.783 117.975 115.700 -0.847 0.000 2.656 136 S HA 0.702 5.224 4.470 0.086 0.000 0.273 136 S C -2.659 171.244 174.600 -1.162 0.000 1.168 136 S CA -1.111 56.468 58.200 -1.036 0.000 0.817 136 S CB 1.706 64.594 63.200 -0.520 0.000 1.146 136 S HN 0.331 nan 8.310 nan 0.000 0.475 137 P HA -0.093 nan 4.420 nan 0.000 0.215 137 P C 0.960 178.122 177.300 -0.229 0.000 1.157 137 P CA 1.617 64.510 63.100 -0.345 0.000 0.874 137 P CB -0.020 31.562 31.700 -0.198 0.000 0.790 138 E N -0.999 119.066 120.200 -0.224 0.000 2.031 138 E HA -0.196 4.206 4.350 0.086 0.000 0.193 138 E C 2.159 178.679 176.600 -0.133 0.000 0.994 138 E CA 1.126 57.448 56.400 -0.130 0.000 0.800 138 E CB -0.650 28.983 29.700 -0.111 0.000 0.752 138 E HN -0.012 nan 8.360 nan 0.000 0.447 139 R N 0.461 120.842 120.500 -0.198 0.000 2.096 139 R HA -0.021 4.370 4.340 0.086 0.000 0.235 139 R C 2.278 178.498 176.300 -0.134 0.000 1.127 139 R CA 1.624 57.633 56.100 -0.152 0.000 0.968 139 R CB -0.858 29.343 30.300 -0.165 0.000 0.861 139 R HN 0.158 nan 8.270 nan 0.000 0.440 140 S N -0.283 115.280 115.700 -0.228 0.000 2.356 140 S HA -0.052 4.469 4.470 0.086 0.000 0.223 140 S C 1.837 176.448 174.600 0.019 0.000 1.032 140 S CA 1.273 59.412 58.200 -0.101 0.000 1.005 140 S CB -0.218 62.927 63.200 -0.092 0.000 0.867 140 S HN 0.313 nan 8.310 nan 0.000 0.449 141 I N 1.884 122.471 120.570 0.029 0.000 2.226 141 I HA -0.112 4.110 4.170 0.086 0.000 0.245 141 I C 2.566 178.734 176.117 0.084 0.000 1.100 141 I CA 1.460 62.820 61.300 0.100 0.000 1.374 141 I CB -1.554 36.517 38.000 0.118 0.000 1.057 141 I HN 0.543 nan 8.210 nan 0.000 0.413 142 E N 1.271 121.492 120.200 0.034 0.000 2.051 142 E HA -0.202 4.200 4.350 0.086 0.000 0.192 142 E C 2.436 179.085 176.600 0.082 0.000 0.991 142 E CA 1.189 57.619 56.400 0.050 0.000 0.799 142 E CB 0.005 29.709 29.700 0.006 0.000 0.748 142 E HN 0.403 nan 8.360 nan 0.000 0.449 143 I N 0.984 121.578 120.570 0.041 0.000 2.163 143 I HA -0.337 3.885 4.170 0.086 0.000 0.243 143 I C 2.619 178.761 176.117 0.041 0.000 1.085 143 I CA 1.424 62.742 61.300 0.029 0.000 1.347 143 I CB -0.349 37.663 38.000 0.020 0.000 1.044 143 I HN 0.232 nan 8.210 nan 0.000 0.408 144 Q N -0.548 119.294 119.800 0.070 0.000 2.170 144 Q HA -0.285 4.107 4.340 0.086 0.000 0.203 144 Q C 2.100 178.152 176.000 0.086 0.000 0.976 144 Q CA 1.800 57.650 55.803 0.078 0.000 0.858 144 Q CB -0.328 28.477 28.738 0.111 0.000 0.907 144 Q HN 0.592 nan 8.270 nan 0.000 0.433 145 H N 0.691 119.770 119.070 0.015 0.000 2.357 145 H HA -0.032 4.577 4.556 0.087 0.000 0.301 145 H C 1.797 177.121 175.328 -0.005 0.000 1.082 145 H CA 1.292 57.335 56.048 -0.008 0.000 1.342 145 H CB -0.149 29.586 29.762 -0.044 0.000 1.389 145 H HN 0.106 nan 8.280 nan 0.000 0.511 146 L N -0.075 121.078 121.223 -0.116 0.000 2.042 146 L HA -0.185 4.206 4.340 0.086 0.000 0.210 146 L C 2.432 179.212 176.870 -0.149 0.000 1.076 146 L CA 1.169 55.911 54.840 -0.163 0.000 0.749 146 L CB -0.418 41.607 42.059 -0.057 0.000 0.893 146 L HN 0.336 nan 8.230 nan 0.000 0.432 147 L N -0.481 120.690 121.223 -0.086 0.000 2.201 147 L HA -0.041 4.351 4.340 0.086 0.000 0.212 147 L C 1.493 178.349 176.870 -0.024 0.000 1.105 147 L CA 0.832 55.637 54.840 -0.058 0.000 0.775 147 L CB -0.667 41.372 42.059 -0.033 0.000 0.913 147 L HN 0.549 nan 8.230 nan 0.000 0.440 148 G N 0.114 108.886 108.800 -0.046 0.000 2.142 148 G HA2 -0.275 3.737 3.960 0.086 0.000 0.225 148 G HA3 -0.275 3.737 3.960 0.086 0.000 0.225 148 G C 0.335 175.343 174.900 0.181 0.000 1.015 148 G CA 0.336 45.453 45.100 0.027 0.000 0.716 148 G HN 0.311 nan 8.290 nan 0.000 0.508 149 S N -0.427 115.343 115.700 0.118 0.000 2.558 149 S HA 0.260 4.782 4.470 0.086 0.000 0.288 149 S C 1.456 176.156 174.600 0.166 0.000 1.318 149 S CA 0.704 58.983 58.200 0.131 0.000 1.056 149 S CB 0.433 63.676 63.200 0.072 0.000 0.853 149 S HN 0.293 nan 8.310 nan 0.000 0.505 150 D N 2.940 123.443 120.400 0.173 0.000 2.183 150 D HA 0.126 4.817 4.640 0.086 0.000 0.205 150 D C 0.258 176.613 176.300 0.092 0.000 0.962 150 D CA 1.028 55.117 54.000 0.149 0.000 0.849 150 D CB 0.176 41.076 40.800 0.167 0.000 0.978 150 D HN 0.507 nan 8.370 nan 0.000 0.488 151 I N 1.972 122.533 120.570 -0.015 0.000 2.410 151 I HA 0.162 4.384 4.170 0.086 0.000 0.286 151 I C -0.562 175.465 176.117 -0.150 0.000 1.009 151 I CA -0.638 60.547 61.300 -0.191 0.000 1.111 151 I CB 2.483 40.185 38.000 -0.496 0.000 1.262 151 I HN -0.364 nan 8.210 nan 0.000 0.443 152 V N 6.655 126.542 119.914 -0.045 0.000 2.439 152 V HA 0.390 4.562 4.120 0.086 0.000 0.282 152 V C 0.366 176.458 176.094 -0.003 0.000 1.039 152 V CA -0.547 61.784 62.300 0.053 0.000 0.913 152 V CB 1.524 33.513 31.823 0.277 0.000 0.983 152 V HN 0.572 nan 8.190 nan 0.000 0.460 153 M N 3.661 123.282 119.600 0.036 0.000 2.264 153 M HA 0.521 5.053 4.480 0.086 0.000 0.352 153 M C 0.322 176.676 176.300 0.091 0.000 1.173 153 M CA -0.544 54.788 55.300 0.053 0.000 1.075 153 M CB 1.188 33.830 32.600 0.071 0.000 1.621 153 M HN 0.744 nan 8.290 nan 0.000 0.457 154 A N 3.197 126.044 122.820 0.045 0.000 2.483 154 A HA 0.291 4.663 4.320 0.086 0.000 0.238 154 A C -0.509 177.179 177.584 0.173 0.000 1.070 154 A CA -0.225 51.876 52.037 0.108 0.000 0.770 154 A CB -0.016 18.986 19.000 0.003 0.000 1.008 154 A HN 0.735 nan 8.150 nan 0.000 0.497 155 F N 2.633 122.636 119.950 0.089 0.000 2.427 155 F HA 0.459 5.038 4.527 0.085 0.000 0.352 155 F C 0.189 176.140 175.800 0.252 0.000 1.100 155 F CA -0.038 58.025 58.000 0.105 0.000 1.191 155 F CB 0.693 39.697 39.000 0.007 0.000 1.128 155 F HN 0.762 nan 8.300 nan 0.000 0.533 156 D N 3.297 123.520 120.400 -0.295 0.000 2.636 156 D HA 0.206 4.897 4.640 0.086 0.000 0.275 156 D C -1.649 174.555 176.300 -0.160 0.000 1.130 156 D CA -0.826 53.163 54.000 -0.018 0.000 1.031 156 D CB 1.222 42.001 40.800 -0.035 0.000 1.451 156 D HN 0.602 nan 8.370 nan 0.000 0.505 157 E N 0.032 120.155 120.200 -0.128 0.000 2.073 157 E HA 0.401 4.803 4.350 0.086 0.000 0.269 157 E C -0.993 175.524 176.600 -0.138 0.000 0.917 157 E CA -0.787 55.510 56.400 -0.172 0.000 0.757 157 E CB 0.855 30.337 29.700 -0.363 0.000 1.111 157 E HN 0.470 nan 8.360 nan 0.000 0.410 158 C N 3.696 122.931 119.300 -0.109 0.000 2.676 158 C HA 0.256 4.768 4.460 0.086 0.000 0.416 158 C C 0.206 175.162 174.990 -0.056 0.000 1.299 158 C CA 0.108 59.089 59.018 -0.061 0.000 2.048 158 C CB -0.040 27.686 27.740 -0.024 0.000 2.713 158 C HN 0.735 nan 8.230 nan 0.000 0.624 159 T N 6.648 121.192 114.554 -0.018 0.000 2.756 159 T HA 0.373 4.775 4.350 0.086 0.000 0.290 159 T C -2.279 172.442 174.700 0.034 0.000 0.985 159 T CA -0.457 61.645 62.100 0.003 0.000 0.955 159 T CB 1.076 69.961 68.868 0.029 0.000 0.930 159 T HN 0.576 nan 8.240 nan 0.000 0.451 160 P HA 0.153 nan 4.420 nan 0.000 0.269 160 P C -1.241 176.117 177.300 0.095 0.000 1.217 160 P CA -0.442 62.682 63.100 0.039 0.000 0.783 160 P CB 0.364 32.060 31.700 -0.007 0.000 0.898 161 Y N 2.781 123.077 120.300 -0.007 0.000 2.335 161 Y HA 0.462 5.064 4.550 0.087 0.000 0.338 161 Y C -2.068 173.830 175.900 -0.004 0.000 0.977 161 Y CA -2.262 55.833 58.100 -0.008 0.000 1.114 161 Y CB 0.735 39.186 38.460 -0.014 0.000 1.182 161 Y HN 0.345 nan 8.280 nan 0.000 0.463 162 P HA 0.678 nan 4.420 nan 0.000 0.278 162 P C -1.778 175.385 177.300 -0.228 0.000 1.258 162 P CA -0.579 62.031 63.100 -0.816 0.000 0.811 162 P CB 1.801 33.035 31.700 -0.778 0.000 1.063 163 A N 0.482 123.265 122.820 -0.061 0.000 2.435 163 A HA 0.632 5.003 4.320 0.086 0.000 0.304 163 A C 0.176 177.868 177.584 0.180 0.000 1.064 163 A CA -0.512 51.563 52.037 0.063 0.000 0.727 163 A CB 1.055 20.124 19.000 0.115 0.000 1.284 163 A HN 0.690 nan 8.150 nan 0.000 0.415 164 T N -0.120 114.494 114.554 0.101 0.000 2.868 164 T HA 0.414 4.816 4.350 0.086 0.000 0.292 164 T C -1.894 172.789 174.700 -0.028 0.000 1.028 164 T CA -1.063 61.074 62.100 0.061 0.000 1.059 164 T CB 0.662 69.521 68.868 -0.014 0.000 0.991 164 T HN 0.250 nan 8.240 nan 0.000 0.531 165 P HA -0.097 nan 4.420 nan 0.000 0.216 165 P C 1.914 179.020 177.300 -0.323 0.000 1.150 165 P CA 1.030 63.704 63.100 -0.710 0.000 0.837 165 P CB -0.043 31.239 31.700 -0.698 0.000 0.786 166 S N -1.031 114.556 115.700 -0.189 0.000 2.355 166 S HA -0.178 4.344 4.470 0.086 0.000 0.222 166 S C 2.294 176.848 174.600 -0.077 0.000 1.031 166 S CA 1.648 59.778 58.200 -0.118 0.000 0.993 166 S CB -0.705 62.442 63.200 -0.088 0.000 0.859 166 S HN -0.015 nan 8.310 nan 0.000 0.453 167 R N 0.821 121.290 120.500 -0.052 0.000 2.075 167 R HA 0.351 4.742 4.340 0.086 0.000 0.232 167 R C 2.568 178.864 176.300 -0.006 0.000 1.126 167 R CA 1.754 57.838 56.100 -0.027 0.000 0.963 167 R CB -1.737 28.556 30.300 -0.012 0.000 0.858 167 R HN 0.639 nan 8.270 nan 0.000 0.435 168 A N 0.898 123.744 122.820 0.042 0.000 1.902 168 A HA 0.215 4.586 4.320 0.086 0.000 0.217 168 A C 2.807 180.419 177.584 0.047 0.000 1.181 168 A CA 1.956 54.059 52.037 0.111 0.000 0.623 168 A CB -0.825 18.385 19.000 0.351 0.000 0.818 168 A HN 0.912 nan 8.150 nan 0.000 0.443 169 A N -0.678 122.137 122.820 -0.010 0.000 1.873 169 A HA -0.056 4.316 4.320 0.086 0.000 0.215 169 A C 2.445 180.001 177.584 -0.046 0.000 1.186 169 A CA 2.008 54.026 52.037 -0.031 0.000 0.616 169 A CB -0.920 18.038 19.000 -0.069 0.000 0.823 169 A HN 0.440 nan 8.150 nan 0.000 0.442 170 S N 0.003 115.668 115.700 -0.058 0.000 2.370 170 S HA -0.125 4.397 4.470 0.086 0.000 0.226 170 S C 2.299 176.832 174.600 -0.112 0.000 1.033 170 S CA 1.565 59.719 58.200 -0.077 0.000 1.011 170 S CB -0.272 62.886 63.200 -0.070 0.000 0.852 170 S HN 0.618 nan 8.310 nan 0.000 0.457 171 S N 1.042 116.682 115.700 -0.101 0.000 2.371 171 S HA 0.063 4.585 4.470 0.086 0.000 0.224 171 S C 1.883 176.395 174.600 -0.145 0.000 1.029 171 S CA 0.792 58.905 58.200 -0.145 0.000 0.978 171 S CB -0.259 62.882 63.200 -0.098 0.000 0.833 171 S HN 0.420 nan 8.310 nan 0.000 0.466 172 M N 1.861 121.416 119.600 -0.075 0.000 2.117 172 M HA -0.083 4.449 4.480 0.086 0.000 0.262 172 M C 1.668 177.927 176.300 -0.068 0.000 1.065 172 M CA 1.704 56.974 55.300 -0.050 0.000 1.114 172 M CB -0.843 31.758 32.600 0.002 0.000 1.361 172 M HN 0.261 nan 8.290 nan 0.000 0.408 173 E N -0.227 119.929 120.200 -0.074 0.000 2.077 173 E HA -0.243 4.158 4.350 0.086 0.000 0.193 173 E C 2.158 178.686 176.600 -0.119 0.000 0.989 173 E CA 1.579 57.937 56.400 -0.070 0.000 0.800 173 E CB -0.235 29.428 29.700 -0.062 0.000 0.746 173 E HN 0.526 nan 8.360 nan 0.000 0.452 174 R N 0.474 120.839 120.500 -0.225 0.000 2.075 174 R HA -0.079 4.312 4.340 0.086 0.000 0.232 174 R C 2.271 178.275 176.300 -0.493 0.000 1.126 174 R CA 1.585 57.426 56.100 -0.433 0.000 0.963 174 R CB -0.092 29.829 30.300 -0.632 0.000 0.858 174 R HN -0.032 nan 8.270 nan 0.000 0.435 175 S N 0.490 115.990 115.700 -0.333 0.000 2.383 175 S HA -0.117 4.405 4.470 0.086 0.000 0.229 175 S C 1.836 176.455 174.600 0.031 0.000 1.030 175 S CA 1.371 59.489 58.200 -0.136 0.000 1.002 175 S CB -0.075 63.068 63.200 -0.095 0.000 0.829 175 S HN 0.299 nan 8.310 nan 0.000 0.467 176 M N 1.075 120.681 119.600 0.010 0.000 2.175 176 M HA 0.032 4.563 4.480 0.086 0.000 0.264 176 M C 2.010 178.391 176.300 0.135 0.000 1.063 176 M CA 1.273 56.622 55.300 0.082 0.000 1.119 176 M CB -1.172 31.462 32.600 0.056 0.000 1.377 176 M HN 0.257 nan 8.290 nan 0.000 0.415 177 R N -1.275 119.287 120.500 0.103 0.000 2.075 177 R HA -0.170 4.221 4.340 0.086 0.000 0.232 177 R C 2.068 178.582 176.300 0.357 0.000 1.126 177 R CA 1.242 57.449 56.100 0.179 0.000 0.963 177 R CB -0.273 30.107 30.300 0.132 0.000 0.858 177 R HN 0.371 nan 8.270 nan 0.000 0.435 178 W N 0.650 122.017 121.300 0.110 0.000 2.425 178 W HA 0.068 4.780 4.660 0.086 0.000 0.277 178 W C 2.317 178.936 176.519 0.166 0.000 1.231 178 W CA 0.431 57.866 57.345 0.149 0.000 1.248 178 W CB -0.767 28.798 29.460 0.175 0.000 1.117 178 W HN 0.168 nan 8.180 nan 0.000 0.568 179 A N 0.372 123.417 122.820 0.375 0.000 1.898 179 A HA -0.215 4.157 4.320 0.086 0.000 0.216 179 A C 2.048 179.862 177.584 0.382 0.000 1.181 179 A CA 2.227 54.473 52.037 0.348 0.000 0.620 179 A CB -0.661 18.515 19.000 0.293 0.000 0.819 179 A HN 0.093 nan 8.150 nan 0.000 0.442 180 K N 0.279 120.850 120.400 0.285 0.000 2.057 180 K HA -0.095 4.277 4.320 0.086 0.000 0.207 180 K C 2.038 178.736 176.600 0.163 0.000 1.049 180 K CA 1.759 58.159 56.287 0.188 0.000 0.931 180 K CB -0.370 32.217 32.500 0.145 0.000 0.714 180 K HN 0.470 nan 8.250 nan 0.000 0.440 181 R N -0.272 120.342 120.500 0.190 0.000 2.092 181 R HA -0.001 4.391 4.340 0.086 0.000 0.231 181 R C 2.438 178.818 176.300 0.134 0.000 1.119 181 R CA 1.511 57.693 56.100 0.137 0.000 0.970 181 R CB -0.279 30.092 30.300 0.118 0.000 0.864 181 R HN 0.134 nan 8.270 nan 0.000 0.440 182 S N 0.487 116.303 115.700 0.194 0.000 2.356 182 S HA -0.157 4.365 4.470 0.086 0.000 0.223 182 S C 1.801 176.536 174.600 0.224 0.000 1.032 182 S CA 1.359 59.686 58.200 0.212 0.000 1.005 182 S CB -0.185 63.173 63.200 0.264 0.000 0.867 182 S HN 0.210 nan 8.310 nan 0.000 0.449 183 R N 1.948 122.575 120.500 0.213 0.000 2.094 183 R HA -0.133 4.258 4.340 0.086 0.000 0.239 183 R C 1.531 177.891 176.300 0.100 0.000 1.137 183 R CA 2.158 58.301 56.100 0.072 0.000 0.943 183 R CB -0.851 29.373 30.300 -0.126 0.000 0.850 183 R HN 0.240 nan 8.270 nan 0.000 0.433 184 D N -0.026 120.423 120.400 0.082 0.000 2.117 184 D HA -0.122 4.570 4.640 0.086 0.000 0.197 184 D C 1.761 178.109 176.300 0.080 0.000 0.987 184 D CA 1.750 55.790 54.000 0.067 0.000 0.829 184 D CB -0.495 40.335 40.800 0.049 0.000 0.961 184 D HN 0.430 nan 8.370 nan 0.000 0.460 185 A N 0.420 123.296 122.820 0.093 0.000 1.902 185 A HA -0.172 4.200 4.320 0.086 0.000 0.217 185 A C 2.120 179.756 177.584 0.087 0.000 1.181 185 A CA 1.038 53.114 52.037 0.064 0.000 0.623 185 A CB -0.998 18.035 19.000 0.055 0.000 0.818 185 A HN 0.250 nan 8.150 nan 0.000 0.443 186 F N 1.325 121.274 119.950 -0.000 0.000 2.102 186 F HA -0.187 4.391 4.527 0.085 0.000 0.298 186 F C 1.691 177.474 175.800 -0.029 0.000 1.105 186 F CA 2.177 60.175 58.000 -0.004 0.000 1.239 186 F CB -0.146 38.875 39.000 0.035 0.000 0.991 186 F HN 0.239 nan 8.300 nan 0.000 0.474 187 D N -0.474 120.073 120.400 0.245 0.000 2.264 187 D HA -0.114 4.578 4.640 0.086 0.000 0.208 187 D C 2.290 178.581 176.300 -0.015 0.000 0.966 187 D CA 1.213 55.280 54.000 0.113 0.000 0.864 187 D CB -0.275 40.592 40.800 0.111 0.000 0.933 187 D HN 0.254 nan 8.370 nan 0.000 0.499 188 S N -0.142 115.540 115.700 -0.030 0.000 2.522 188 S HA -0.043 4.479 4.470 0.086 0.000 0.227 188 S C 1.148 175.679 174.600 -0.116 0.000 0.986 188 S CA -0.015 58.151 58.200 -0.058 0.000 0.929 188 S CB 0.293 63.468 63.200 -0.042 0.000 0.769 188 S HN 0.147 nan 8.310 nan 0.000 0.529 189 R N 1.491 121.876 120.500 -0.192 0.000 2.346 189 R HA 0.362 4.753 4.340 0.086 0.000 0.309 189 R C 1.299 177.433 176.300 -0.278 0.000 1.119 189 R CA 0.050 55.979 56.100 -0.285 0.000 1.112 189 R CB -0.039 29.994 30.300 -0.445 0.000 1.132 189 R HN 0.156 nan 8.270 nan 0.000 0.538 190 K N 2.313 122.608 120.400 -0.175 0.000 2.030 190 K HA -0.323 4.048 4.320 0.086 0.000 0.222 190 K C 2.041 178.567 176.600 -0.124 0.000 1.056 190 K CA 2.613 58.827 56.287 -0.121 0.000 0.957 190 K CB -1.622 30.833 32.500 -0.075 0.000 0.727 190 K HN 0.780 nan 8.250 nan 0.000 0.452 191 E N 0.476 120.612 120.200 -0.106 0.000 2.097 191 E HA -0.317 4.085 4.350 0.086 0.000 0.196 191 E C 2.133 178.692 176.600 -0.068 0.000 1.000 191 E CA 2.080 58.455 56.400 -0.041 0.000 0.804 191 E CB -0.681 29.050 29.700 0.052 0.000 0.740 191 E HN 0.850 nan 8.360 nan 0.000 0.454 192 Q N -0.939 118.740 119.800 -0.202 0.000 2.049 192 Q HA 0.079 4.470 4.340 0.086 0.000 0.198 192 Q C 2.503 178.188 176.000 -0.525 0.000 0.971 192 Q CA 1.333 56.940 55.803 -0.328 0.000 0.833 192 Q CB -0.259 28.159 28.738 -0.535 0.000 0.896 192 Q HN 0.549 nan 8.270 nan 0.000 0.434 193 A N 0.656 123.157 122.820 -0.532 0.000 2.019 193 A HA -0.192 4.180 4.320 0.086 0.000 0.219 193 A C 1.631 179.225 177.584 0.018 0.000 1.164 193 A CA 1.594 53.482 52.037 -0.248 0.000 0.644 193 A CB -0.341 18.599 19.000 -0.101 0.000 0.805 193 A HN 0.530 nan 8.150 nan 0.000 0.449 194 E N -1.033 119.153 120.200 -0.023 0.000 2.318 194 E HA -0.035 4.367 4.350 0.086 0.000 0.193 194 E C 0.881 177.517 176.600 0.059 0.000 0.998 194 E CA 0.933 57.352 56.400 0.032 0.000 0.859 194 E CB 0.003 29.709 29.700 0.010 0.000 0.812 194 E HN 0.745 nan 8.360 nan 0.000 0.492 195 N N -0.342 118.388 118.700 0.051 0.000 2.210 195 N HA 0.149 4.941 4.740 0.086 0.000 0.203 195 N C -0.270 175.313 175.510 0.122 0.000 1.175 195 N CA 0.074 53.168 53.050 0.074 0.000 0.894 195 N CB 1.277 39.788 38.487 0.041 0.000 1.041 195 N HN -0.025 nan 8.380 nan 0.000 0.506 196 A N 0.192 123.109 122.820 0.162 0.000 2.344 196 A HA 0.917 5.288 4.320 0.086 0.000 0.307 196 A C -0.951 176.882 177.584 0.415 0.000 1.151 196 A CA -0.630 51.563 52.037 0.260 0.000 0.842 196 A CB 1.087 20.239 19.000 0.254 0.000 1.350 196 A HN 0.110 nan 8.150 nan 0.000 0.459 197 A N -0.506 122.480 122.820 0.276 0.000 2.354 197 A HA 0.745 5.116 4.320 0.086 0.000 0.321 197 A C -1.296 176.185 177.584 -0.172 0.000 1.125 197 A CA -0.452 51.583 52.037 -0.003 0.000 0.799 197 A CB 1.224 20.065 19.000 -0.265 0.000 1.293 197 A HN 1.543 nan 8.150 nan 0.000 0.452 198 L N 1.090 122.048 121.223 -0.441 0.000 2.362 198 L HA 0.795 5.187 4.340 0.086 0.000 0.275 198 L C -1.875 175.064 176.870 0.114 0.000 0.998 198 L CA -0.367 54.227 54.840 -0.410 0.000 0.820 198 L CB 1.157 42.590 42.059 -1.043 0.000 1.270 198 L HN 0.513 nan 8.230 nan 0.000 0.415 199 F N 2.810 122.594 119.950 -0.276 0.000 2.458 199 F HA 0.760 5.340 4.527 0.088 0.000 0.336 199 F C 0.899 176.310 175.800 -0.648 0.000 1.114 199 F CA -0.981 56.793 58.000 -0.377 0.000 0.987 199 F CB 1.899 40.771 39.000 -0.213 0.000 1.130 199 F HN 0.575 nan 8.300 nan 0.000 0.458 200 G N 2.998 111.121 108.800 -1.129 0.000 2.462 200 G HA2 0.671 4.683 3.960 0.086 0.000 0.319 200 G HA3 0.671 4.683 3.960 0.086 0.000 0.319 200 G C -0.982 173.585 174.900 -0.555 0.000 1.171 200 G CA -0.607 43.608 45.100 -1.475 0.000 0.920 200 G HN 0.523 nan 8.290 nan 0.000 0.499 201 I N 0.139 120.507 120.570 -0.337 0.000 2.465 201 I HA 0.258 4.479 4.170 0.086 0.000 0.291 201 I C 0.041 176.104 176.117 -0.089 0.000 1.014 201 I CA -0.585 60.620 61.300 -0.158 0.000 1.093 201 I CB 2.215 40.143 38.000 -0.120 0.000 1.267 201 I HN 0.418 nan 8.210 nan 0.000 0.431 202 Q N 5.655 125.423 119.800 -0.054 0.000 2.286 202 Q HA 0.283 4.674 4.340 0.086 0.000 0.257 202 Q C -0.945 175.039 176.000 -0.027 0.000 0.941 202 Q CA -0.356 55.434 55.803 -0.021 0.000 0.912 202 Q CB 1.239 29.968 28.738 -0.014 0.000 1.192 202 Q HN 0.512 nan 8.270 nan 0.000 0.410 203 Q N 1.131 120.927 119.800 -0.006 0.000 2.962 203 Q HA 0.573 4.965 4.340 0.086 0.000 0.282 203 Q C -0.033 175.991 176.000 0.039 0.000 1.058 203 Q CA 0.075 55.879 55.803 0.002 0.000 0.854 203 Q CB 1.843 30.574 28.738 -0.012 0.000 1.441 203 Q HN 0.968 nan 8.270 nan 0.000 0.497 204 G N -0.320 108.518 108.800 0.064 0.000 2.198 204 G HA2 -0.184 3.828 3.960 0.086 0.000 0.156 204 G HA3 -0.184 3.828 3.960 0.086 0.000 0.156 204 G C 0.360 175.357 174.900 0.161 0.000 1.012 204 G CA 0.992 46.171 45.100 0.131 0.000 0.692 204 G HN 0.825 nan 8.290 nan 0.000 0.492 205 S N -2.038 113.710 115.700 0.081 0.000 4.054 205 S HA -0.379 4.142 4.470 0.086 0.000 0.618 205 S C 1.861 176.404 174.600 -0.095 0.000 2.026 205 S CA 3.608 61.812 58.200 0.008 0.000 4.205 205 S CB -1.244 61.979 63.200 0.038 0.000 0.233 205 S HN 2.022 nan 8.310 nan 0.000 0.612 206 V N -0.232 119.461 119.914 -0.367 0.000 3.444 206 V HA 0.550 4.722 4.120 0.086 0.000 0.308 206 V C 0.270 176.181 176.094 -0.305 0.000 1.371 206 V CA 0.246 62.361 62.300 -0.310 0.000 1.141 206 V CB -0.654 30.984 31.823 -0.310 0.000 1.037 206 V HN 0.469 nan 8.190 nan 0.000 0.433 207 F N 1.519 121.564 119.950 0.158 0.000 2.404 207 F HA 0.485 5.064 4.527 0.087 0.000 0.358 207 F C 1.611 177.423 175.800 0.019 0.000 1.120 207 F CA -0.780 57.263 58.000 0.072 0.000 1.144 207 F CB 1.266 40.283 39.000 0.028 0.000 1.133 207 F HN 0.153 nan 8.300 nan 0.000 0.495 208 E N 3.270 123.422 120.200 -0.080 0.000 2.070 208 E HA -0.295 4.107 4.350 0.086 0.000 0.197 208 E C 1.943 178.457 176.600 -0.143 0.000 1.004 208 E CA 1.953 58.081 56.400 -0.454 0.000 0.805 208 E CB -0.001 29.093 29.700 -1.010 0.000 0.744 208 E HN 0.744 nan 8.360 nan 0.000 0.451 209 N N 1.054 119.714 118.700 -0.067 0.000 2.223 209 N HA -0.208 4.583 4.740 0.086 0.000 0.185 209 N C 2.046 177.565 175.510 0.014 0.000 1.016 209 N CA 1.359 54.390 53.050 -0.032 0.000 0.863 209 N CB -0.577 37.891 38.487 -0.032 0.000 0.983 209 N HN 0.330 nan 8.380 nan 0.000 0.429 210 L N -0.044 121.223 121.223 0.073 0.000 2.072 210 L HA 0.053 4.444 4.340 0.086 0.000 0.205 210 L C 2.835 179.755 176.870 0.083 0.000 1.079 210 L CA 0.638 55.529 54.840 0.085 0.000 0.752 210 L CB -0.307 41.844 42.059 0.154 0.000 0.906 210 L HN 0.052 nan 8.230 nan 0.000 0.436 211 R N 0.174 120.743 120.500 0.115 0.000 2.096 211 R HA -0.203 4.189 4.340 0.086 0.000 0.235 211 R C 2.198 178.540 176.300 0.071 0.000 1.127 211 R CA 1.396 57.566 56.100 0.118 0.000 0.968 211 R CB -0.466 29.973 30.300 0.233 0.000 0.861 211 R HN 0.333 nan 8.270 nan 0.000 0.440 212 Q N 1.143 120.970 119.800 0.046 0.000 2.079 212 Q HA -0.135 4.257 4.340 0.086 0.000 0.200 212 Q C 1.946 177.954 176.000 0.014 0.000 0.974 212 Q CA 1.713 57.527 55.803 0.017 0.000 0.840 212 Q CB -0.088 28.644 28.738 -0.010 0.000 0.898 212 Q HN 0.365 nan 8.270 nan 0.000 0.430 213 Q N -0.764 119.046 119.800 0.017 0.000 2.084 213 Q HA -0.134 4.258 4.340 0.086 0.000 0.202 213 Q C 2.222 178.239 176.000 0.027 0.000 0.978 213 Q CA 1.482 57.295 55.803 0.017 0.000 0.844 213 Q CB -0.258 28.488 28.738 0.013 0.000 0.898 213 Q HN 0.369 nan 8.270 nan 0.000 0.426 214 S N 0.037 115.758 115.700 0.034 0.000 2.368 214 S HA -0.164 4.358 4.470 0.086 0.000 0.225 214 S C 1.979 176.605 174.600 0.043 0.000 1.030 214 S CA 1.096 59.320 58.200 0.040 0.000 0.999 214 S CB -0.208 63.014 63.200 0.037 0.000 0.844 214 S HN 0.469 nan 8.310 nan 0.000 0.459 215 A N 1.453 124.285 122.820 0.022 0.000 1.902 215 A HA -0.123 4.249 4.320 0.086 0.000 0.217 215 A C 1.880 179.463 177.584 -0.003 0.000 1.181 215 A CA 1.919 53.949 52.037 -0.012 0.000 0.623 215 A CB -0.850 18.123 19.000 -0.045 0.000 0.818 215 A HN 0.551 nan 8.150 nan 0.000 0.443 216 D N 0.122 120.529 120.400 0.010 0.000 2.117 216 D HA -0.057 4.635 4.640 0.086 0.000 0.197 216 D C 2.278 178.609 176.300 0.051 0.000 0.987 216 D CA 1.534 55.545 54.000 0.018 0.000 0.829 216 D CB -0.492 40.317 40.800 0.014 0.000 0.961 216 D HN 0.420 nan 8.370 nan 0.000 0.460 217 A N 0.995 123.856 122.820 0.068 0.000 1.858 217 A HA -0.137 4.235 4.320 0.086 0.000 0.216 217 A C 2.446 180.133 177.584 0.170 0.000 1.190 217 A CA 1.021 53.118 52.037 0.099 0.000 0.617 217 A CB -0.892 18.164 19.000 0.092 0.000 0.827 217 A HN 0.198 nan 8.150 nan 0.000 0.443 218 L N -0.811 120.546 121.223 0.223 0.000 2.042 218 L HA -0.222 4.169 4.340 0.086 0.000 0.210 218 L C 3.084 180.244 176.870 0.482 0.000 1.076 218 L CA 1.166 56.268 54.840 0.437 0.000 0.749 218 L CB -0.634 41.683 42.059 0.429 0.000 0.893 218 L HN 0.460 nan 8.230 nan 0.000 0.432 219 A N 0.164 123.133 122.820 0.248 0.000 1.930 219 A HA -0.196 4.176 4.320 0.086 0.000 0.217 219 A C 2.419 180.079 177.584 0.126 0.000 1.175 219 A CA 1.866 53.997 52.037 0.156 0.000 0.627 219 A CB -0.740 18.255 19.000 -0.009 0.000 0.815 219 A HN 0.451 nan 8.150 nan 0.000 0.443 220 E N 0.177 120.436 120.200 0.097 0.000 2.106 220 E HA -0.093 4.308 4.350 0.086 0.000 0.192 220 E C 1.814 178.436 176.600 0.037 0.000 0.984 220 E CA 1.366 57.800 56.400 0.058 0.000 0.806 220 E CB -0.787 28.943 29.700 0.051 0.000 0.750 220 E HN 0.717 nan 8.360 nan 0.000 0.458 221 I N -0.538 120.063 120.570 0.051 0.000 2.233 221 I HA 0.202 4.424 4.170 0.086 0.000 0.243 221 I C 1.511 177.498 176.117 -0.216 0.000 1.093 221 I CA 0.960 62.217 61.300 -0.071 0.000 1.380 221 I CB -0.286 37.683 38.000 -0.051 0.000 1.067 221 I HN 0.487 nan 8.210 nan 0.000 0.413 222 G N 1.176 109.897 108.800 -0.131 0.000 3.402 222 G HA2 -0.180 3.832 3.960 0.086 0.000 0.686 222 G HA3 -0.180 3.832 3.960 0.086 0.000 0.686 222 G C -0.830 173.758 174.900 -0.519 0.000 0.983 222 G CA -0.793 44.231 45.100 -0.127 0.000 0.821 222 G HN 0.081 nan 8.290 nan 0.000 0.500 223 F N 0.407 120.263 119.950 -0.156 0.000 2.650 223 F HA 0.545 5.124 4.527 0.086 0.000 0.320 223 F C 1.039 176.545 175.800 -0.491 0.000 1.091 223 F CA -0.973 56.756 58.000 -0.453 0.000 0.962 223 F CB 1.543 40.074 39.000 -0.783 0.000 1.363 223 F HN 0.334 nan 8.300 nan 0.000 0.482 224 D N 0.282 120.474 120.400 -0.346 0.000 2.323 224 D HA 0.214 4.906 4.640 0.086 0.000 0.209 224 D C 0.537 176.420 176.300 -0.695 0.000 0.973 224 D CA 0.751 54.447 54.000 -0.507 0.000 0.874 224 D CB 0.548 40.810 40.800 -0.898 0.000 0.930 224 D HN 0.586 nan 8.370 nan 0.000 0.521 225 G N -0.446 107.644 108.800 -1.182 0.000 2.673 225 G HA2 0.455 4.466 3.960 0.086 0.000 0.292 225 G HA3 0.455 4.466 3.960 0.086 0.000 0.292 225 G C -2.067 171.949 174.900 -1.473 0.000 1.450 225 G CA -0.740 43.312 45.100 -1.747 0.000 0.837 225 G HN -0.084 nan 8.290 nan 0.000 0.505 226 Y N 0.049 120.007 120.300 -0.570 0.000 2.361 226 Y HA 0.698 5.300 4.550 0.086 0.000 0.337 226 Y C 0.556 176.380 175.900 -0.126 0.000 0.965 226 Y CA -0.639 57.301 58.100 -0.267 0.000 1.091 226 Y CB 2.355 40.742 38.460 -0.122 0.000 1.182 226 Y HN 0.819 nan 8.280 nan 0.000 0.450 227 A N 2.265 125.087 122.820 0.004 0.000 2.306 227 A HA 0.789 5.160 4.320 0.086 0.000 0.330 227 A C -1.052 176.471 177.584 -0.101 0.000 1.146 227 A CA -0.732 51.280 52.037 -0.041 0.000 0.827 227 A CB 0.822 19.752 19.000 -0.116 0.000 1.178 227 A HN 0.534 nan 8.150 nan 0.000 0.490 228 V N 2.239 122.056 119.914 -0.161 0.000 2.333 228 V HA 0.556 4.727 4.120 0.086 0.000 0.274 228 V C 0.920 176.910 176.094 -0.173 0.000 1.028 228 V CA 0.187 62.405 62.300 -0.136 0.000 0.851 228 V CB 0.759 32.506 31.823 -0.127 0.000 1.000 228 V HN 1.116 nan 8.190 nan 0.000 0.456 229 G N 2.473 111.193 108.800 -0.132 0.000 2.521 229 G HA2 0.577 4.589 3.960 0.086 0.000 0.323 229 G HA3 0.577 4.589 3.960 0.086 0.000 0.323 229 G C 0.854 175.706 174.900 -0.080 0.000 1.211 229 G CA -0.014 45.011 45.100 -0.126 0.000 0.979 229 G HN 1.467 nan 8.290 nan 0.000 0.490 230 G N -1.643 107.125 108.800 -0.053 0.000 2.179 230 G HA2 -0.234 3.778 3.960 0.086 0.000 0.260 230 G HA3 -0.234 3.778 3.960 0.086 0.000 0.260 230 G C 0.447 175.320 174.900 -0.044 0.000 0.977 230 G CA 0.675 45.764 45.100 -0.018 0.000 0.641 230 G HN 0.605 nan 8.290 nan 0.000 0.533 231 L N -0.829 120.345 121.223 -0.082 0.000 2.440 231 L HA 0.643 5.035 4.340 0.086 0.000 0.262 231 L C 1.793 178.605 176.870 -0.096 0.000 1.072 231 L CA -0.319 54.454 54.840 -0.111 0.000 0.798 231 L CB 1.134 43.127 42.059 -0.110 0.000 1.307 231 L HN 1.246 nan 8.230 nan 0.000 0.475 232 A N 0.504 123.258 122.820 -0.111 0.000 2.872 232 A HA -0.152 4.219 4.320 0.086 0.000 0.273 232 A C 0.876 178.433 177.584 -0.046 0.000 1.442 232 A CA 0.747 52.739 52.037 -0.075 0.000 0.801 232 A CB -2.368 16.602 19.000 -0.051 0.000 1.031 232 A HN 1.060 nan 8.150 nan 0.000 0.582 233 G N -1.515 107.237 108.800 -0.079 0.000 3.707 233 G HA2 0.566 4.578 3.960 0.086 0.000 0.286 233 G HA3 0.566 4.578 3.960 0.086 0.000 0.286 233 G C 1.446 176.348 174.900 0.002 0.000 1.112 233 G CA 1.145 46.249 45.100 0.006 0.000 0.861 233 G HN 2.283 nan 8.290 nan 0.000 0.534 234 G N 1.041 109.806 108.800 -0.058 0.000 2.142 234 G HA2 -0.249 3.763 3.960 0.086 0.000 0.225 234 G HA3 -0.249 3.763 3.960 0.086 0.000 0.225 234 G C 0.903 175.746 174.900 -0.095 0.000 1.015 234 G CA 0.436 45.529 45.100 -0.012 0.000 0.716 234 G HN 0.595 nan 8.290 nan 0.000 0.508 235 E N 0.578 120.534 120.200 -0.407 0.000 2.447 235 E HA 0.409 4.810 4.350 0.086 0.000 0.195 235 E C 1.175 177.630 176.600 -0.243 0.000 1.028 235 E CA 0.937 56.982 56.400 -0.592 0.000 0.876 235 E CB 0.089 29.111 29.700 -1.130 0.000 0.885 235 E HN 2.034 nan 8.360 nan 0.000 0.500 236 G N 1.847 110.535 108.800 -0.188 0.000 2.719 236 G HA2 -0.284 3.728 3.960 0.086 0.000 0.686 236 G HA3 -0.284 3.728 3.960 0.086 0.000 0.686 236 G C 0.152 174.919 174.900 -0.220 0.000 1.201 236 G CA 0.021 45.031 45.100 -0.149 0.000 0.768 236 G HN 0.159 nan 8.290 nan 0.000 0.629 237 Q N -0.226 119.419 119.800 -0.258 0.000 2.096 237 Q HA -0.182 4.210 4.340 0.086 0.000 0.204 237 Q C 2.015 177.693 176.000 -0.536 0.000 0.982 237 Q CA 2.342 57.854 55.803 -0.486 0.000 0.850 237 Q CB -0.095 28.341 28.738 -0.503 0.000 0.901 237 Q HN 0.704 nan 8.270 nan 0.000 0.422 238 D N 0.091 120.329 120.400 -0.269 0.000 2.097 238 D HA -0.183 4.509 4.640 0.086 0.000 0.195 238 D C 1.798 178.054 176.300 -0.073 0.000 0.989 238 D CA 1.295 55.228 54.000 -0.112 0.000 0.827 238 D CB -0.232 40.543 40.800 -0.041 0.000 0.966 238 D HN 0.268 nan 8.370 nan 0.000 0.456 239 E N 0.852 120.988 120.200 -0.107 0.000 2.058 239 E HA -0.166 4.236 4.350 0.086 0.000 0.194 239 E C 2.103 178.627 176.600 -0.128 0.000 0.997 239 E CA 0.796 57.137 56.400 -0.098 0.000 0.801 239 E CB -0.356 29.264 29.700 -0.133 0.000 0.746 239 E HN 0.237 nan 8.360 nan 0.000 0.450 240 M N -0.821 118.670 119.600 -0.181 0.000 2.065 240 M HA -0.189 4.343 4.480 0.086 0.000 0.259 240 M C 1.594 177.899 176.300 0.007 0.000 1.071 240 M CA 1.727 56.940 55.300 -0.146 0.000 1.109 240 M CB -0.247 32.237 32.600 -0.193 0.000 1.313 240 M HN 0.127 nan 8.290 nan 0.000 0.408 241 F N 0.873 120.773 119.950 -0.084 0.000 2.126 241 F HA -0.211 4.367 4.527 0.085 0.000 0.299 241 F C 3.159 178.882 175.800 -0.128 0.000 1.096 241 F CA 1.978 59.935 58.000 -0.071 0.000 1.255 241 F CB -1.934 37.054 39.000 -0.020 0.000 0.997 241 F HN 0.303 nan 8.300 nan 0.000 0.479 242 R N 0.301 120.843 120.500 0.070 0.000 2.081 242 R HA -0.074 4.318 4.340 0.086 0.000 0.235 242 R C 2.340 178.437 176.300 -0.338 0.000 1.131 242 R CA 1.758 57.833 56.100 -0.042 0.000 0.960 242 R CB -1.729 28.581 30.300 0.017 0.000 0.856 242 R HN 0.240 nan 8.270 nan 0.000 0.436 243 V N 1.159 120.834 119.914 -0.398 0.000 2.427 243 V HA -0.167 4.005 4.120 0.086 0.000 0.248 243 V C 2.614 178.211 176.094 -0.829 0.000 1.051 243 V CA 1.733 63.547 62.300 -0.809 0.000 1.048 243 V CB -0.446 31.154 31.823 -0.372 0.000 0.666 243 V HN 0.501 nan 8.190 nan 0.000 0.456 244 L N -0.400 120.601 121.223 -0.370 0.000 2.046 244 L HA -0.174 4.217 4.340 0.086 0.000 0.208 244 L C 2.443 179.160 176.870 -0.255 0.000 1.077 244 L CA 1.478 56.178 54.840 -0.234 0.000 0.747 244 L CB -0.847 41.182 42.059 -0.049 0.000 0.896 244 L HN 0.329 nan 8.230 nan 0.000 0.432 245 D N 0.561 120.816 120.400 -0.242 0.000 2.157 245 D HA -0.248 4.444 4.640 0.086 0.000 0.191 245 D C 1.835 178.104 176.300 -0.052 0.000 1.004 245 D CA 2.053 55.980 54.000 -0.122 0.000 0.854 245 D CB -0.200 40.569 40.800 -0.052 0.000 0.936 245 D HN 0.509 nan 8.370 nan 0.000 0.446 246 F N -0.781 119.168 119.950 -0.002 0.000 2.714 246 F HA 0.383 4.963 4.527 0.087 0.000 0.294 246 F C 2.149 177.930 175.800 -0.031 0.000 1.120 246 F CA -0.195 57.798 58.000 -0.012 0.000 1.398 246 F CB -0.442 38.557 39.000 -0.002 0.000 1.120 246 F HN -0.255 nan 8.300 nan 0.000 0.589 247 S N 1.238 116.929 115.700 -0.015 0.000 2.348 247 S HA -0.078 4.444 4.470 0.086 0.000 0.219 247 S C 2.205 176.767 174.600 -0.063 0.000 1.033 247 S CA 1.326 59.545 58.200 0.031 0.000 0.974 247 S CB -0.616 62.525 63.200 -0.099 0.000 0.868 247 S HN 0.239 nan 8.310 nan 0.000 0.459 248 V N 3.003 122.837 119.914 -0.132 0.000 2.324 248 V HA -0.127 4.045 4.120 0.086 0.000 0.250 248 V C -0.865 175.088 176.094 -0.234 0.000 1.060 248 V CA 1.767 63.931 62.300 -0.227 0.000 1.042 248 V CB -1.891 29.822 31.823 -0.185 0.000 0.650 248 V HN 0.334 nan 8.190 nan 0.000 0.450 249 P HA -0.115 nan 4.420 nan 0.000 0.222 249 P C 1.775 179.035 177.300 -0.067 0.000 1.147 249 P CA 1.370 64.434 63.100 -0.059 0.000 0.790 249 P CB -0.119 31.583 31.700 0.003 0.000 0.780 250 M N -1.943 117.616 119.600 -0.068 0.000 2.319 250 M HA -0.029 4.503 4.480 0.086 0.000 0.265 250 M C 0.761 176.974 176.300 -0.144 0.000 1.068 250 M CA 0.849 56.108 55.300 -0.067 0.000 1.118 250 M CB -0.571 32.014 32.600 -0.024 0.000 1.395 250 M HN -0.107 nan 8.290 nan 0.000 0.435 251 L N 0.910 121.994 121.223 -0.231 0.000 2.452 251 L HA 0.200 4.592 4.340 0.086 0.000 0.267 251 L C -2.065 174.651 176.870 -0.257 0.000 1.188 251 L CA -2.082 52.544 54.840 -0.356 0.000 0.821 251 L CB -0.419 41.361 42.059 -0.464 0.000 1.102 251 L HN -0.232 nan 8.230 nan 0.000 0.470 252 P HA -0.068 nan 4.420 nan 0.000 0.263 252 P C 0.205 177.589 177.300 0.140 0.000 1.195 252 P CA 0.154 63.188 63.100 -0.109 0.000 0.762 252 P CB 0.501 32.100 31.700 -0.168 0.000 0.799 253 D N 2.883 123.367 120.400 0.139 0.000 2.144 253 D HA -0.175 4.517 4.640 0.086 0.000 0.200 253 D C 0.626 177.044 176.300 0.196 0.000 0.978 253 D CA 1.161 55.288 54.000 0.212 0.000 0.833 253 D CB 0.099 40.976 40.800 0.128 0.000 0.961 253 D HN 0.427 nan 8.370 nan 0.000 0.470 254 D N -0.026 120.478 120.400 0.174 0.000 2.323 254 D HA -0.018 4.674 4.640 0.086 0.000 0.239 254 D C -0.029 176.496 176.300 0.374 0.000 1.129 254 D CA 0.204 54.330 54.000 0.210 0.000 0.865 254 D CB 0.031 40.915 40.800 0.140 0.000 0.913 254 D HN -0.015 nan 8.370 nan 0.000 0.517 255 K N 0.362 120.938 120.400 0.293 0.000 2.435 255 K HA 0.461 4.833 4.320 0.086 0.000 0.251 255 K C -2.900 173.473 176.600 -0.377 0.000 0.954 255 K CA -2.336 54.043 56.287 0.153 0.000 0.820 255 K CB 1.527 34.181 32.500 0.257 0.000 1.292 255 K HN -0.142 nan 8.250 nan 0.000 0.436 256 P HA 0.038 nan 4.420 nan 0.000 0.266 256 P C -0.836 176.217 177.300 -0.413 0.000 1.195 256 P CA 0.268 62.829 63.100 -0.898 0.000 0.768 256 P CB 0.313 31.625 31.700 -0.645 0.000 0.838 257 H N 2.039 121.025 119.070 -0.140 0.000 2.587 257 H HA 0.258 4.866 4.556 0.086 0.000 0.325 257 H C -0.906 174.411 175.328 -0.018 0.000 1.012 257 H CA -0.395 55.620 56.048 -0.055 0.000 1.213 257 H CB 0.310 30.049 29.762 -0.040 0.000 1.431 257 H HN 0.383 nan 8.280 nan 0.000 0.492 258 Y N 4.448 124.739 120.300 -0.015 0.000 2.342 258 Y HA 0.312 4.914 4.550 0.087 0.000 0.338 258 Y C -1.291 174.526 175.900 -0.140 0.000 0.965 258 Y CA -1.525 56.525 58.100 -0.084 0.000 1.159 258 Y CB 0.627 39.138 38.460 0.085 0.000 1.157 258 Y HN 0.471 nan 8.280 nan 0.000 0.486 259 L N 7.730 128.799 121.223 -0.256 0.000 2.260 259 L HA 0.430 4.822 4.340 0.086 0.000 0.289 259 L C -0.649 175.967 176.870 -0.423 0.000 1.057 259 L CA -0.212 54.423 54.840 -0.342 0.000 0.811 259 L CB 0.291 42.193 42.059 -0.262 0.000 1.184 259 L HN 0.706 nan 8.230 nan 0.000 0.429 260 M N 4.855 124.108 119.600 -0.577 0.000 2.211 260 M HA 0.306 4.838 4.480 0.086 0.000 0.356 260 M C 1.325 177.493 176.300 -0.221 0.000 1.216 260 M CA 0.303 55.291 55.300 -0.521 0.000 1.134 260 M CB 0.785 33.045 32.600 -0.567 0.000 1.564 260 M HN 0.862 nan 8.290 nan 0.000 0.463 261 G N 2.357 111.078 108.800 -0.131 0.000 2.225 261 G HA2 -0.181 3.831 3.960 0.086 0.000 0.267 261 G HA3 -0.181 3.831 3.960 0.086 0.000 0.267 261 G C -0.370 174.539 174.900 0.016 0.000 1.024 261 G CA -0.149 44.894 45.100 -0.096 0.000 0.784 261 G HN 0.583 nan 8.290 nan 0.000 0.507 262 V N -0.411 119.584 119.914 0.135 0.000 2.378 262 V HA 0.765 4.937 4.120 0.086 0.000 0.288 262 V C 0.929 177.239 176.094 0.360 0.000 1.016 262 V CA 0.424 62.860 62.300 0.227 0.000 0.840 262 V CB 1.497 33.487 31.823 0.278 0.000 0.994 262 V HN 0.797 nan 8.190 nan 0.000 0.431 263 G N 3.825 112.792 108.800 0.278 0.000 4.162 263 G HA2 0.107 4.119 3.960 0.086 0.000 0.252 263 G HA3 0.107 4.119 3.960 0.086 0.000 0.252 263 G C 0.228 175.254 174.900 0.211 0.000 1.064 263 G CA -0.363 44.938 45.100 0.337 0.000 0.850 263 G HN 0.536 nan 8.290 nan 0.000 0.454 264 K N 1.334 121.821 120.400 0.146 0.000 2.412 264 K HA 0.271 4.643 4.320 0.086 0.000 0.281 264 K C -1.360 175.204 176.600 -0.059 0.000 1.027 264 K CA -1.479 54.875 56.287 0.111 0.000 0.989 264 K CB 1.613 34.222 32.500 0.182 0.000 0.935 264 K HN -0.164 nan 8.250 nan 0.000 0.475 265 P HA -0.273 nan 4.420 nan 0.000 0.217 265 P C 0.341 177.483 177.300 -0.263 0.000 1.158 265 P CA 1.638 64.444 63.100 -0.490 0.000 0.887 265 P CB 0.084 31.449 31.700 -0.558 0.000 0.792 266 D N -1.330 119.078 120.400 0.013 0.000 2.219 266 D HA -0.169 4.523 4.640 0.086 0.000 0.205 266 D C 1.225 177.703 176.300 0.297 0.000 0.970 266 D CA 1.088 55.258 54.000 0.283 0.000 0.851 266 D CB -0.993 40.144 40.800 0.562 0.000 0.943 266 D HN 0.153 nan 8.370 nan 0.000 0.488 267 D N 0.960 121.489 120.400 0.214 0.000 2.117 267 D HA -0.028 4.664 4.640 0.086 0.000 0.198 267 D C 2.424 178.881 176.300 0.263 0.000 0.982 267 D CA 0.399 54.573 54.000 0.290 0.000 0.828 267 D CB -0.170 40.735 40.800 0.175 0.000 0.967 267 D HN 0.317 nan 8.370 nan 0.000 0.464 268 I N 0.594 121.129 120.570 -0.059 0.000 2.127 268 I HA -0.253 3.969 4.170 0.086 0.000 0.241 268 I C 2.443 178.438 176.117 -0.204 0.000 1.075 268 I CA 0.719 61.723 61.300 -0.493 0.000 1.334 268 I CB -0.273 37.236 38.000 -0.818 0.000 1.040 268 I HN -0.107 nan 8.210 nan 0.000 0.405 269 V N 1.136 120.983 119.914 -0.112 0.000 2.287 269 V HA -0.270 3.902 4.120 0.086 0.000 0.248 269 V C 2.591 178.774 176.094 0.148 0.000 1.053 269 V CA 2.340 64.670 62.300 0.050 0.000 1.027 269 V CB -1.532 30.276 31.823 -0.024 0.000 0.646 269 V HN 0.605 nan 8.190 nan 0.000 0.447 270 G N -0.703 108.162 108.800 0.108 0.000 2.422 270 G HA2 -0.172 3.839 3.960 0.086 0.000 0.218 270 G HA3 -0.172 3.839 3.960 0.086 0.000 0.218 270 G C 1.745 176.503 174.900 -0.237 0.000 1.146 270 G CA 1.004 45.950 45.100 -0.257 0.000 0.769 270 G HN 0.627 nan 8.290 nan 0.000 0.547 271 A N 0.108 123.022 122.820 0.157 0.000 1.930 271 A HA 0.115 4.487 4.320 0.086 0.000 0.217 271 A C 2.566 180.327 177.584 0.294 0.000 1.175 271 A CA 1.675 53.890 52.037 0.297 0.000 0.627 271 A CB -0.514 18.875 19.000 0.648 0.000 0.815 271 A HN 0.243 nan 8.150 nan 0.000 0.443 272 V N 0.244 120.382 119.914 0.374 0.000 2.427 272 V HA -0.236 3.935 4.120 0.086 0.000 0.248 272 V C 2.237 178.469 176.094 0.230 0.000 1.051 272 V CA 2.107 64.580 62.300 0.288 0.000 1.048 272 V CB -0.797 31.142 31.823 0.193 0.000 0.666 272 V HN 0.634 nan 8.190 nan 0.000 0.456 273 E N -0.120 120.258 120.200 0.297 0.000 2.338 273 E HA -0.138 4.264 4.350 0.086 0.000 0.197 273 E C 1.808 178.474 176.600 0.109 0.000 1.007 273 E CA 0.601 57.170 56.400 0.282 0.000 0.849 273 E CB -0.052 29.716 29.700 0.114 0.000 0.774 273 E HN 0.545 nan 8.360 nan 0.000 0.506 274 R N -0.680 119.852 120.500 0.055 0.000 2.507 274 R HA 0.154 4.545 4.340 0.086 0.000 0.298 274 R C 0.650 176.982 176.300 0.054 0.000 0.999 274 R CA 0.398 56.507 56.100 0.015 0.000 1.082 274 R CB 1.031 31.297 30.300 -0.055 0.000 1.246 274 R HN 0.170 nan 8.270 nan 0.000 0.553 275 G N 0.934 109.798 108.800 0.107 0.000 2.141 275 G HA2 -0.199 3.812 3.960 0.086 0.000 0.231 275 G HA3 -0.199 3.812 3.960 0.086 0.000 0.231 275 G C 0.081 175.113 174.900 0.220 0.000 0.984 275 G CA -0.548 44.650 45.100 0.163 0.000 0.660 275 G HN 0.133 nan 8.290 nan 0.000 0.525 276 I N 1.414 122.073 120.570 0.148 0.000 2.428 276 I HA 0.299 4.521 4.170 0.086 0.000 0.289 276 I C 0.518 176.669 176.117 0.057 0.000 1.019 276 I CA -0.208 61.130 61.300 0.064 0.000 1.351 276 I CB 1.225 39.166 38.000 -0.098 0.000 1.412 276 I HN 0.041 nan 8.210 nan 0.000 0.513 277 D N 5.011 125.402 120.400 -0.016 0.000 2.423 277 D HA 0.195 4.887 4.640 0.086 0.000 0.212 277 D C 0.230 176.537 176.300 0.011 0.000 1.060 277 D CA 0.738 54.748 54.000 0.018 0.000 0.872 277 D CB 0.991 41.757 40.800 -0.057 0.000 1.012 277 D HN 0.405 nan 8.370 nan 0.000 0.503 278 M N 0.355 119.867 119.600 -0.146 0.000 2.386 278 M HA 0.403 4.935 4.480 0.086 0.000 0.293 278 M C -1.470 174.699 176.300 -0.219 0.000 1.120 278 M CA -0.579 54.673 55.300 -0.081 0.000 0.909 278 M CB 2.826 35.352 32.600 -0.124 0.000 1.661 278 M HN -0.316 nan 8.290 nan 0.000 0.452 279 F N 0.391 120.450 119.950 0.182 0.000 2.603 279 F HA 0.677 5.256 4.527 0.085 0.000 0.317 279 F C -0.668 175.134 175.800 0.004 0.000 1.066 279 F CA -0.884 57.260 58.000 0.239 0.000 0.941 279 F CB 1.975 41.180 39.000 0.341 0.000 1.291 279 F HN 0.605 nan 8.300 nan 0.000 0.472 280 D N -0.293 120.243 120.400 0.227 0.000 2.977 280 D HA 0.571 5.262 4.640 0.086 0.000 0.220 280 D C -1.669 174.647 176.300 0.028 0.000 1.267 280 D CA -0.349 53.578 54.000 -0.123 0.000 0.884 280 D CB 1.746 42.530 40.800 -0.027 0.000 1.667 280 D HN 0.770 nan 8.370 nan 0.000 0.536 281 C N 2.388 121.677 119.300 -0.018 0.000 3.241 281 C HA 0.454 4.965 4.460 0.086 0.000 0.348 281 C C 0.417 175.442 174.990 0.058 0.000 1.180 281 C CA -0.639 58.442 59.018 0.105 0.000 1.273 281 C CB 1.510 29.401 27.740 0.252 0.000 1.620 281 C HN 0.744 nan 8.230 nan 0.000 0.510 282 V N 4.774 124.703 119.914 0.026 0.000 3.623 282 V HA 0.065 4.237 4.120 0.086 0.000 0.271 282 V C 1.495 177.609 176.094 0.035 0.000 1.248 282 V CA 1.362 63.667 62.300 0.008 0.000 1.156 282 V CB -0.265 31.558 31.823 0.000 0.000 0.870 282 V HN 0.843 nan 8.190 nan 0.000 0.453 283 L N 2.443 123.707 121.223 0.068 0.000 1.956 283 L HA -0.038 4.353 4.340 0.086 0.000 0.216 283 L C 0.036 176.994 176.870 0.147 0.000 1.073 283 L CA 3.047 57.966 54.840 0.131 0.000 0.762 283 L CB -1.570 40.607 42.059 0.197 0.000 0.889 283 L HN 0.279 nan 8.230 nan 0.000 0.433 284 P HA -0.166 nan 4.420 nan 0.000 0.217 284 P C 1.392 178.720 177.300 0.046 0.000 1.148 284 P CA 2.853 65.939 63.100 -0.024 0.000 0.828 284 P CB -0.385 30.917 31.700 -0.663 0.000 0.783 285 T N -0.652 113.902 114.554 0.001 0.000 2.735 285 T HA -0.051 4.351 4.350 0.086 0.000 0.256 285 T C 2.346 177.055 174.700 0.015 0.000 1.042 285 T CA 2.691 64.792 62.100 0.001 0.000 1.147 285 T CB -1.097 67.756 68.868 -0.025 0.000 0.865 285 T HN 0.074 nan 8.240 nan 0.000 0.421 286 R N 1.346 121.860 120.500 0.023 0.000 2.083 286 R HA 0.007 4.399 4.340 0.086 0.000 0.237 286 R C 2.828 179.146 176.300 0.029 0.000 1.137 286 R CA 2.209 58.322 56.100 0.022 0.000 0.951 286 R CB -1.588 28.732 30.300 0.033 0.000 0.851 286 R HN 0.551 nan 8.270 nan 0.000 0.434 287 S N 0.006 115.746 115.700 0.066 0.000 2.400 287 S HA -0.074 4.448 4.470 0.086 0.000 0.232 287 S C 2.336 176.936 174.600 0.001 0.000 1.025 287 S CA 0.842 59.067 58.200 0.041 0.000 0.993 287 S CB -0.514 62.745 63.200 0.098 0.000 0.808 287 S HN 0.872 nan 8.310 nan 0.000 0.478 288 G N 1.770 110.588 108.800 0.030 0.000 2.459 288 G HA2 -0.275 3.737 3.960 0.086 0.000 0.217 288 G HA3 -0.275 3.737 3.960 0.086 0.000 0.217 288 G C 1.636 176.517 174.900 -0.031 0.000 1.183 288 G CA 1.324 46.429 45.100 0.008 0.000 0.776 288 G HN 0.615 nan 8.290 nan 0.000 0.552 289 R N 0.745 121.226 120.500 -0.031 0.000 2.148 289 R HA 0.016 4.407 4.340 0.086 0.000 0.227 289 R C 2.079 178.346 176.300 -0.054 0.000 1.103 289 R CA 1.699 57.770 56.100 -0.049 0.000 0.983 289 R CB -1.159 29.116 30.300 -0.042 0.000 0.874 289 R HN 0.463 nan 8.270 nan 0.000 0.451 290 N N -0.565 118.109 118.700 -0.043 0.000 2.467 290 N HA 0.056 4.848 4.740 0.086 0.000 0.184 290 N C 1.133 176.606 175.510 -0.061 0.000 1.106 290 N CA 1.096 54.120 53.050 -0.044 0.000 0.892 290 N CB 0.799 39.269 38.487 -0.028 0.000 0.969 290 N HN 0.662 nan 8.380 nan 0.000 0.454 291 G N 0.807 109.562 108.800 -0.075 0.000 2.159 291 G HA2 -0.279 3.733 3.960 0.086 0.000 0.227 291 G HA3 -0.279 3.733 3.960 0.086 0.000 0.227 291 G C -0.050 174.778 174.900 -0.120 0.000 0.986 291 G CA -0.025 45.020 45.100 -0.092 0.000 0.651 291 G HN 0.482 nan 8.290 nan 0.000 0.523 292 Q N 0.537 120.252 119.800 -0.141 0.000 2.294 292 Q HA 0.669 5.061 4.340 0.086 0.000 0.257 292 Q C 0.083 175.888 176.000 -0.325 0.000 0.955 292 Q CA 0.208 55.861 55.803 -0.250 0.000 0.936 292 Q CB 0.833 29.399 28.738 -0.286 0.000 1.188 292 Q HN 0.914 nan 8.270 nan 0.000 0.420 293 A N 4.572 127.174 122.820 -0.364 0.000 2.318 293 A HA 0.605 4.977 4.320 0.086 0.000 0.324 293 A C -1.328 175.999 177.584 -0.430 0.000 1.170 293 A CA -0.620 51.250 52.037 -0.278 0.000 0.810 293 A CB 0.552 19.399 19.000 -0.255 0.000 1.198 293 A HN 0.748 nan 8.150 nan 0.000 0.484 294 F N 1.588 121.437 119.950 -0.168 0.000 2.396 294 F HA 0.564 5.140 4.527 0.083 0.000 0.343 294 F C 1.305 176.588 175.800 -0.860 0.000 1.104 294 F CA 0.602 58.282 58.000 -0.534 0.000 1.161 294 F CB 1.993 40.580 39.000 -0.689 0.000 1.146 294 F HN 0.675 nan 8.300 nan 0.000 0.522 295 T N -1.781 112.376 114.554 -0.662 0.000 2.865 295 T HA 0.260 4.662 4.350 0.086 0.000 0.294 295 T C -0.009 174.588 174.700 -0.171 0.000 1.119 295 T CA -0.873 60.950 62.100 -0.461 0.000 1.007 295 T CB 0.760 69.543 68.868 -0.141 0.000 1.225 295 T HN 0.582 nan 8.240 nan 0.000 0.515 296 W N 0.257 121.790 121.300 0.388 0.000 2.825 296 W HA 0.193 4.905 4.660 0.085 0.000 0.243 296 W C 1.010 177.650 176.519 0.203 0.000 1.293 296 W CA -0.083 57.546 57.345 0.473 0.000 1.403 296 W CB 0.212 29.898 29.460 0.377 0.000 1.134 296 W HN 0.646 nan 8.180 nan 0.000 0.666 297 D N -0.268 120.254 120.400 0.203 0.000 2.463 297 D HA 0.286 4.978 4.640 0.086 0.000 0.224 297 D C 0.933 177.087 176.300 -0.244 0.000 1.174 297 D CA 0.593 54.596 54.000 0.004 0.000 0.829 297 D CB 0.296 41.115 40.800 0.032 0.000 0.993 297 D HN 0.101 nan 8.370 nan 0.000 0.497 298 G N 2.677 111.173 108.800 -0.507 0.000 2.612 298 G HA2 -0.148 3.864 3.960 0.086 0.000 0.686 298 G HA3 -0.148 3.864 3.960 0.086 0.000 0.686 298 G C -3.076 171.535 174.900 -0.481 0.000 1.274 298 G CA -1.138 43.388 45.100 -0.957 0.000 0.849 298 G HN -0.114 nan 8.290 nan 0.000 0.595 299 P HA 0.593 nan 4.420 nan 0.000 0.277 299 P C 0.111 177.252 177.300 -0.264 0.000 1.240 299 P CA -0.233 62.650 63.100 -0.361 0.000 0.798 299 P CB 1.126 32.587 31.700 -0.397 0.000 0.979 300 I N -2.938 117.472 120.570 -0.268 0.000 3.002 300 I HA 0.663 4.885 4.170 0.086 0.000 0.310 300 I C -0.190 175.841 176.117 -0.144 0.000 1.087 300 I CA -1.292 59.929 61.300 -0.132 0.000 1.017 300 I CB 1.756 39.677 38.000 -0.133 0.000 1.226 300 I HN 0.240 nan 8.210 nan 0.000 0.443 301 N N 2.658 121.368 118.700 0.018 0.000 2.546 301 N HA 0.404 5.195 4.740 0.086 0.000 0.238 301 N C 0.334 175.919 175.510 0.125 0.000 0.984 301 N CA -0.640 52.422 53.050 0.020 0.000 0.935 301 N CB 1.189 39.706 38.487 0.050 0.000 1.122 301 N HN 0.763 nan 8.380 nan 0.000 0.510 302 I N 0.590 121.119 120.570 -0.069 0.000 2.657 302 I HA -0.134 4.087 4.170 0.086 0.000 0.261 302 I C 2.190 178.475 176.117 0.279 0.000 1.212 302 I CA 1.189 62.442 61.300 -0.078 0.000 1.453 302 I CB 0.113 37.999 38.000 -0.191 0.000 1.092 302 I HN 0.621 nan 8.210 nan 0.000 0.452 303 R N 0.194 120.792 120.500 0.164 0.000 2.280 303 R HA -0.026 4.365 4.340 0.086 0.000 0.207 303 R C 0.942 177.412 176.300 0.284 0.000 1.043 303 R CA -0.023 56.141 56.100 0.108 0.000 1.006 303 R CB -0.604 29.691 30.300 -0.008 0.000 0.885 303 R HN 0.389 nan 8.270 nan 0.000 0.467 304 N N 1.080 119.985 118.700 0.342 0.000 2.458 304 N HA -0.054 4.737 4.740 0.086 0.000 0.258 304 N C 0.781 176.393 175.510 0.170 0.000 1.219 304 N CA 0.321 53.491 53.050 0.200 0.000 0.902 304 N CB 1.202 39.741 38.487 0.087 0.000 1.076 304 N HN 0.078 nan 8.380 nan 0.000 0.455 305 A N 4.883 127.739 122.820 0.059 0.000 2.024 305 A HA -0.213 4.159 4.320 0.086 0.000 0.220 305 A C 2.001 179.445 177.584 -0.233 0.000 1.164 305 A CA 1.583 53.603 52.037 -0.027 0.000 0.643 305 A CB -0.409 18.581 19.000 -0.016 0.000 0.806 305 A HN 0.910 nan 8.150 nan 0.000 0.451 306 R N -1.740 118.539 120.500 -0.368 0.000 2.241 306 R HA -0.073 4.319 4.340 0.086 0.000 0.224 306 R C 0.570 176.522 176.300 -0.580 0.000 1.101 306 R CA 1.604 57.398 56.100 -0.511 0.000 0.995 306 R CB -0.518 29.386 30.300 -0.660 0.000 0.870 306 R HN 0.434 nan 8.270 nan 0.000 0.463 307 F N 1.432 121.237 119.950 -0.242 0.000 2.695 307 F HA 0.203 4.784 4.527 0.090 0.000 0.303 307 F C 2.207 177.723 175.800 -0.474 0.000 1.091 307 F CA 0.047 57.885 58.000 -0.271 0.000 1.300 307 F CB 0.397 39.304 39.000 -0.154 0.000 1.071 307 F HN 0.091 nan 8.300 nan 0.000 0.578 308 S N 0.324 115.681 115.700 -0.571 0.000 2.402 308 S HA -0.224 4.297 4.470 0.086 0.000 0.233 308 S C 1.154 175.695 174.600 -0.097 0.000 1.030 308 S CA 1.683 59.605 58.200 -0.464 0.000 1.003 308 S CB -0.387 62.680 63.200 -0.222 0.000 0.813 308 S HN 0.568 nan 8.310 nan 0.000 0.477 309 E N 0.562 120.726 120.200 -0.061 0.000 2.887 309 E HA 0.225 4.627 4.350 0.086 0.000 0.206 309 E C -1.118 175.498 176.600 0.027 0.000 0.983 309 E CA -0.284 56.118 56.400 0.002 0.000 1.141 309 E CB 0.439 30.134 29.700 -0.007 0.000 1.061 309 E HN 0.332 nan 8.360 nan 0.000 0.468 310 D N 1.264 121.698 120.400 0.056 0.000 2.336 310 D HA 0.087 4.779 4.640 0.086 0.000 0.249 310 D C 0.725 177.081 176.300 0.093 0.000 1.213 310 D CA -0.048 54.008 54.000 0.094 0.000 0.870 310 D CB 1.012 41.933 40.800 0.203 0.000 1.076 310 D HN 0.201 nan 8.370 nan 0.000 0.483 311 L N 3.058 124.323 121.223 0.071 0.000 2.558 311 L HA 0.066 4.458 4.340 0.086 0.000 0.225 311 L C 1.245 178.154 176.870 0.064 0.000 1.128 311 L CA 0.264 55.145 54.840 0.068 0.000 0.868 311 L CB -0.053 42.034 42.059 0.047 0.000 1.006 311 L HN 0.128 nan 8.230 nan 0.000 0.454 312 K N 1.159 121.597 120.400 0.063 0.000 2.180 312 K HA 0.195 4.567 4.320 0.086 0.000 0.251 312 K C -2.170 174.459 176.600 0.047 0.000 1.014 312 K CA -1.671 54.649 56.287 0.054 0.000 0.913 312 K CB 0.088 32.623 32.500 0.057 0.000 1.008 312 K HN -0.166 nan 8.250 nan 0.000 0.490 313 P HA 0.028 nan 4.420 nan 0.000 0.276 313 P C 0.684 177.959 177.300 -0.042 0.000 1.261 313 P CA -0.214 62.905 63.100 0.032 0.000 0.800 313 P CB 0.565 32.301 31.700 0.061 0.000 1.066 314 L N -1.093 120.046 121.223 -0.139 0.000 2.051 314 L HA -0.127 4.265 4.340 0.086 0.000 0.214 314 L C 1.392 178.135 176.870 -0.212 0.000 1.076 314 L CA 1.760 56.407 54.840 -0.322 0.000 0.758 314 L CB -0.466 41.165 42.059 -0.714 0.000 0.890 314 L HN 0.500 nan 8.230 nan 0.000 0.433 315 D N -1.805 118.558 120.400 -0.062 0.000 2.896 315 D HA 0.256 4.948 4.640 0.086 0.000 0.241 315 D C 0.756 177.164 176.300 0.179 0.000 1.188 315 D CA 0.547 54.613 54.000 0.110 0.000 0.879 315 D CB 1.997 42.954 40.800 0.262 0.000 1.553 315 D HN 0.021 nan 8.370 nan 0.000 0.515 316 S N 3.044 118.851 115.700 0.178 0.000 2.402 316 S HA -0.213 4.309 4.470 0.086 0.000 0.233 316 S C 1.391 176.107 174.600 0.193 0.000 1.030 316 S CA 1.605 59.902 58.200 0.162 0.000 1.003 316 S CB -0.123 63.163 63.200 0.143 0.000 0.813 316 S HN 0.651 nan 8.310 nan 0.000 0.477 317 E N -1.098 119.277 120.200 0.292 0.000 2.389 317 E HA 0.144 4.545 4.350 0.086 0.000 0.199 317 E C 0.590 177.387 176.600 0.327 0.000 0.978 317 E CA -0.452 56.117 56.400 0.282 0.000 0.912 317 E CB 0.225 30.092 29.700 0.278 0.000 0.907 317 E HN 0.555 nan 8.360 nan 0.000 0.494 318 C N 1.459 121.012 119.300 0.422 0.000 2.494 318 C HA -0.062 4.449 4.460 0.086 0.000 0.399 318 C C 1.598 176.749 174.990 0.268 0.000 1.388 318 C CA 1.228 60.486 59.018 0.400 0.000 1.657 318 C CB -0.401 27.617 27.740 0.462 0.000 2.585 318 C HN 0.682 nan 8.230 nan 0.000 0.601 319 H N 3.172 122.378 119.070 0.228 0.000 2.652 319 H HA 0.340 4.948 4.556 0.086 0.000 0.274 319 H C 1.093 176.515 175.328 0.156 0.000 1.021 319 H CA 0.605 56.749 56.048 0.162 0.000 1.187 319 H CB -0.883 28.955 29.762 0.126 0.000 1.505 319 H HN 1.158 nan 8.280 nan 0.000 0.530 320 C N -0.342 119.077 119.300 0.197 0.000 2.700 320 C HA 0.665 5.176 4.460 0.086 0.000 0.397 320 C C 2.421 177.525 174.990 0.190 0.000 1.301 320 C CA 0.174 59.309 59.018 0.194 0.000 2.219 320 C CB -0.092 27.789 27.740 0.234 0.000 2.699 320 C HN 0.769 nan 8.230 nan 0.000 0.669 321 A N 2.092 125.025 122.820 0.189 0.000 1.978 321 A HA -0.029 4.343 4.320 0.086 0.000 0.220 321 A C 2.103 179.847 177.584 0.265 0.000 1.170 321 A CA 2.190 54.337 52.037 0.184 0.000 0.636 321 A CB -0.928 18.195 19.000 0.205 0.000 0.810 321 A HN 1.069 nan 8.150 nan 0.000 0.448 322 V N -1.079 119.065 119.914 0.383 0.000 2.343 322 V HA -0.309 3.862 4.120 0.086 0.000 0.247 322 V C 2.474 178.796 176.094 0.380 0.000 1.051 322 V CA 2.048 64.673 62.300 0.542 0.000 1.036 322 V CB -1.114 30.945 31.823 0.394 0.000 0.654 322 V HN 0.686 nan 8.190 nan 0.000 0.451 323 C N -0.183 119.270 119.300 0.256 0.000 2.500 323 C HA 0.025 4.537 4.460 0.086 0.000 0.273 323 C C 3.124 178.176 174.990 0.102 0.000 1.428 323 C CA 0.927 60.047 59.018 0.170 0.000 1.766 323 C CB -1.317 26.536 27.740 0.189 0.000 1.817 323 C HN 0.738 nan 8.230 nan 0.000 0.543 324 Q N 0.201 120.044 119.800 0.070 0.000 2.354 324 Q HA 0.124 4.516 4.340 0.086 0.000 0.203 324 Q C 1.936 177.853 176.000 -0.138 0.000 0.933 324 Q CA 1.596 57.391 55.803 -0.013 0.000 0.901 324 Q CB -0.434 28.300 28.738 -0.006 0.000 1.007 324 Q HN 0.747 nan 8.270 nan 0.000 0.495 325 K N -1.772 118.469 120.400 -0.265 0.000 2.425 325 K HA 0.375 4.747 4.320 0.086 0.000 0.201 325 K C 0.193 176.331 176.600 -0.769 0.000 1.128 325 K CA 0.095 55.971 56.287 -0.685 0.000 1.000 325 K CB 0.459 32.182 32.500 -1.295 0.000 0.961 325 K HN 0.572 nan 8.250 nan 0.000 0.555 326 W N 0.666 121.999 121.300 0.054 0.000 2.864 326 W HA 0.531 5.213 4.660 0.037 0.000 0.343 326 W C 0.103 176.671 176.519 0.082 0.000 1.109 326 W CA -0.990 56.403 57.345 0.080 0.000 1.192 326 W CB 1.671 31.244 29.460 0.189 0.000 1.426 326 W HN 0.217 nan 8.180 nan 0.000 0.529 327 S N 0.563 116.467 115.700 0.339 0.000 2.693 327 S HA 0.451 4.973 4.470 0.086 0.000 0.276 327 S C 0.919 175.640 174.600 0.202 0.000 1.192 327 S CA -0.601 57.727 58.200 0.213 0.000 0.994 327 S CB 2.126 65.428 63.200 0.169 0.000 1.012 327 S HN 0.489 nan 8.310 nan 0.000 0.550 328 R N 0.481 121.043 120.500 0.103 0.000 2.092 328 R HA -0.036 4.356 4.340 0.086 0.000 0.231 328 R C 2.561 178.943 176.300 0.138 0.000 1.119 328 R CA 1.310 57.429 56.100 0.032 0.000 0.970 328 R CB -1.009 29.257 30.300 -0.057 0.000 0.864 328 R HN 0.810 nan 8.270 nan 0.000 0.440 329 A N 0.720 123.645 122.820 0.174 0.000 1.883 329 A HA -0.247 4.125 4.320 0.086 0.000 0.217 329 A C 1.991 179.758 177.584 0.304 0.000 1.186 329 A CA 1.401 53.561 52.037 0.205 0.000 0.624 329 A CB -0.752 18.340 19.000 0.154 0.000 0.822 329 A HN 0.426 nan 8.150 nan 0.000 0.444 330 Y N 0.562 120.966 120.300 0.174 0.000 2.114 330 Y HA -0.165 4.431 4.550 0.078 0.000 0.284 330 Y C 2.050 178.046 175.900 0.161 0.000 1.143 330 Y CA 1.633 59.850 58.100 0.194 0.000 1.135 330 Y CB -0.436 38.149 38.460 0.208 0.000 0.980 330 Y HN 0.269 nan 8.280 nan 0.000 0.499 331 I N -0.453 120.115 120.570 -0.003 0.000 2.361 331 I HA -0.332 3.890 4.170 0.086 0.000 0.251 331 I C 2.404 178.453 176.117 -0.113 0.000 1.133 331 I CA 1.783 62.981 61.300 -0.169 0.000 1.413 331 I CB -0.631 37.318 38.000 -0.085 0.000 1.073 331 I HN 0.326 nan 8.210 nan 0.000 0.424 332 H N 0.605 119.640 119.070 -0.059 0.000 2.290 332 H HA -0.301 4.306 4.556 0.085 0.000 0.298 332 H C 2.406 177.722 175.328 -0.020 0.000 1.087 332 H CA 2.499 58.542 56.048 -0.008 0.000 1.291 332 H CB -0.256 29.563 29.762 0.096 0.000 1.369 332 H HN 0.416 nan 8.280 nan 0.000 0.492 333 H N -0.003 119.044 119.070 -0.039 0.000 2.319 333 H HA -0.105 4.502 4.556 0.085 0.000 0.299 333 H C 2.227 177.424 175.328 -0.218 0.000 1.092 333 H CA 2.171 58.154 56.048 -0.109 0.000 1.302 333 H CB -0.523 29.241 29.762 0.003 0.000 1.373 333 H HN 0.423 nan 8.280 nan 0.000 0.497 334 L N -0.207 120.653 121.223 -0.605 0.000 2.012 334 L HA -0.173 4.219 4.340 0.086 0.000 0.210 334 L C 2.404 179.017 176.870 -0.428 0.000 1.073 334 L CA 0.961 55.421 54.840 -0.632 0.000 0.748 334 L CB -0.426 41.281 42.059 -0.588 0.000 0.891 334 L HN 0.355 nan 8.230 nan 0.000 0.431 335 I N -0.030 120.338 120.570 -0.336 0.000 2.202 335 I HA -0.233 3.989 4.170 0.086 0.000 0.242 335 I C 2.609 178.577 176.117 -0.249 0.000 1.091 335 I CA 1.531 62.680 61.300 -0.253 0.000 1.368 335 I CB -1.057 36.821 38.000 -0.203 0.000 1.058 335 I HN 0.275 nan 8.210 nan 0.000 0.410 336 R N 0.595 120.913 120.500 -0.304 0.000 2.237 336 R HA -0.010 4.382 4.340 0.086 0.000 0.219 336 R C 1.871 178.049 176.300 -0.204 0.000 1.080 336 R CA 1.046 56.997 56.100 -0.248 0.000 0.995 336 R CB -0.152 29.968 30.300 -0.301 0.000 0.875 336 R HN 0.324 nan 8.270 nan 0.000 0.462 337 A N -0.104 122.552 122.820 -0.275 0.000 2.308 337 A HA 0.266 4.637 4.320 0.086 0.000 0.217 337 A C 1.369 178.840 177.584 -0.187 0.000 1.216 337 A CA 0.514 52.410 52.037 -0.235 0.000 0.864 337 A CB 0.119 18.893 19.000 -0.376 0.000 0.902 337 A HN 0.364 nan 8.150 nan 0.000 0.499 338 G N -0.226 108.463 108.800 -0.185 0.000 2.168 338 G HA2 -0.239 3.773 3.960 0.086 0.000 0.257 338 G HA3 -0.239 3.773 3.960 0.086 0.000 0.257 338 G C -0.123 174.689 174.900 -0.146 0.000 0.997 338 G CA 0.361 45.376 45.100 -0.141 0.000 0.708 338 G HN 0.490 nan 8.290 nan 0.000 0.520 339 E N -0.357 119.725 120.200 -0.198 0.000 2.376 339 E HA 0.274 4.676 4.350 0.086 0.000 0.266 339 E C 1.863 178.366 176.600 -0.161 0.000 1.009 339 E CA -0.387 55.904 56.400 -0.181 0.000 0.902 339 E CB 0.558 30.113 29.700 -0.242 0.000 0.972 339 E HN 0.342 nan 8.360 nan 0.000 0.439 340 I N 2.431 122.930 120.570 -0.119 0.000 2.208 340 I HA -0.325 3.897 4.170 0.086 0.000 0.245 340 I C 2.247 178.289 176.117 -0.126 0.000 1.097 340 I CA 0.765 62.003 61.300 -0.103 0.000 1.363 340 I CB -0.232 37.723 38.000 -0.074 0.000 1.051 340 I HN 0.424 nan 8.210 nan 0.000 0.413 341 L N 1.338 122.475 121.223 -0.143 0.000 2.129 341 L HA -0.161 4.231 4.340 0.086 0.000 0.212 341 L C 2.269 178.998 176.870 -0.236 0.000 1.087 341 L CA 2.167 56.898 54.840 -0.182 0.000 0.757 341 L CB -1.243 40.707 42.059 -0.182 0.000 0.896 341 L HN 0.219 nan 8.230 nan 0.000 0.434 342 G N -1.219 107.430 108.800 -0.251 0.000 2.421 342 G HA2 -0.255 3.756 3.960 0.086 0.000 0.216 342 G HA3 -0.255 3.756 3.960 0.086 0.000 0.216 342 G C 1.603 176.398 174.900 -0.175 0.000 1.171 342 G CA 0.805 45.753 45.100 -0.254 0.000 0.775 342 G HN 0.629 nan 8.290 nan 0.000 0.543 343 A N 0.436 123.172 122.820 -0.140 0.000 1.933 343 A HA 0.065 4.437 4.320 0.086 0.000 0.218 343 A C 2.470 180.006 177.584 -0.079 0.000 1.175 343 A CA 1.757 53.736 52.037 -0.096 0.000 0.628 343 A CB -0.334 18.616 19.000 -0.083 0.000 0.814 343 A HN 0.397 nan 8.150 nan 0.000 0.444 344 M N -0.597 118.945 119.600 -0.096 0.000 2.067 344 M HA -0.110 4.421 4.480 0.086 0.000 0.260 344 M C 2.109 178.368 176.300 -0.068 0.000 1.069 344 M CA 1.514 56.767 55.300 -0.078 0.000 1.117 344 M CB -0.503 32.038 32.600 -0.097 0.000 1.334 344 M HN 0.362 nan 8.290 nan 0.000 0.407 345 L N -0.770 120.378 121.223 -0.124 0.000 2.056 345 L HA -0.185 4.206 4.340 0.086 0.000 0.207 345 L C 2.721 179.598 176.870 0.011 0.000 1.078 345 L CA 0.750 55.533 54.840 -0.094 0.000 0.749 345 L CB -0.615 41.310 42.059 -0.223 0.000 0.901 345 L HN 0.376 nan 8.230 nan 0.000 0.433 346 M N -0.392 119.195 119.600 -0.022 0.000 2.080 346 M HA -0.172 4.360 4.480 0.086 0.000 0.260 346 M C 2.379 178.735 176.300 0.093 0.000 1.068 346 M CA 2.001 57.318 55.300 0.028 0.000 1.109 346 M CB -1.366 31.215 32.600 -0.031 0.000 1.342 346 M HN 0.247 nan 8.290 nan 0.000 0.405 347 T N -0.232 114.350 114.554 0.046 0.000 2.746 347 T HA -0.170 4.232 4.350 0.086 0.000 0.267 347 T C 1.770 176.513 174.700 0.072 0.000 1.039 347 T CA 1.531 63.661 62.100 0.050 0.000 1.142 347 T CB -0.215 68.660 68.868 0.012 0.000 0.866 347 T HN 0.465 nan 8.240 nan 0.000 0.444 348 E N 0.111 120.360 120.200 0.082 0.000 2.077 348 E HA -0.254 4.148 4.350 0.086 0.000 0.193 348 E C 2.092 178.775 176.600 0.139 0.000 0.989 348 E CA 1.339 57.803 56.400 0.106 0.000 0.800 348 E CB -0.098 29.674 29.700 0.120 0.000 0.746 348 E HN 0.657 nan 8.360 nan 0.000 0.452 349 H N 0.829 119.964 119.070 0.108 0.000 2.267 349 H HA -0.105 4.500 4.556 0.081 0.000 0.297 349 H C 1.932 177.370 175.328 0.184 0.000 1.080 349 H CA 2.434 58.565 56.048 0.138 0.000 1.278 349 H CB -0.270 29.552 29.762 0.099 0.000 1.365 349 H HN 0.118 nan 8.280 nan 0.000 0.489 350 N N 0.405 119.093 118.700 -0.020 0.000 2.061 350 N HA -0.162 4.629 4.740 0.086 0.000 0.193 350 N C 2.220 177.790 175.510 0.099 0.000 1.030 350 N CA 1.715 54.813 53.050 0.080 0.000 0.856 350 N CB -0.353 38.292 38.487 0.263 0.000 1.023 350 N HN 0.477 nan 8.380 nan 0.000 0.424 351 I N 0.761 121.356 120.570 0.042 0.000 2.252 351 I HA -0.214 4.007 4.170 0.086 0.000 0.245 351 I C 2.243 178.407 176.117 0.079 0.000 1.102 351 I CA 0.840 62.166 61.300 0.042 0.000 1.385 351 I CB -0.288 37.745 38.000 0.054 0.000 1.064 351 I HN 0.073 nan 8.210 nan 0.000 0.414 352 A N 0.842 123.696 122.820 0.057 0.000 1.877 352 A HA -0.278 4.094 4.320 0.086 0.000 0.216 352 A C 2.233 179.831 177.584 0.024 0.000 1.186 352 A CA 1.521 53.593 52.037 0.060 0.000 0.620 352 A CB -1.033 18.017 19.000 0.083 0.000 0.822 352 A HN 0.437 nan 8.150 nan 0.000 0.443 353 F N -0.674 119.144 119.950 -0.219 0.000 2.065 353 F HA -0.252 4.324 4.527 0.082 0.000 0.298 353 F C 2.160 177.800 175.800 -0.266 0.000 1.112 353 F CA 2.030 59.850 58.000 -0.300 0.000 1.212 353 F CB -0.605 38.114 39.000 -0.468 0.000 0.975 353 F HN 0.332 nan 8.300 nan 0.000 0.476 354 Y N 0.323 120.440 120.300 -0.305 0.000 2.165 354 Y HA -0.311 4.290 4.550 0.085 0.000 0.286 354 Y C 2.647 178.328 175.900 -0.365 0.000 1.155 354 Y CA 1.633 59.426 58.100 -0.513 0.000 1.164 354 Y CB -0.435 37.562 38.460 -0.772 0.000 0.978 354 Y HN 0.129 nan 8.280 nan 0.000 0.513 355 Q N 0.096 119.884 119.800 -0.021 0.000 2.119 355 Q HA -0.204 4.188 4.340 0.086 0.000 0.201 355 Q C 2.086 178.061 176.000 -0.041 0.000 0.972 355 Q CA 1.467 57.284 55.803 0.023 0.000 0.847 355 Q CB -0.459 28.328 28.738 0.080 0.000 0.903 355 Q HN 0.635 nan 8.270 nan 0.000 0.433 356 Q N 0.051 119.804 119.800 -0.077 0.000 2.167 356 Q HA -0.121 4.271 4.340 0.086 0.000 0.202 356 Q C 2.075 178.055 176.000 -0.033 0.000 0.970 356 Q CA 0.746 56.536 55.803 -0.022 0.000 0.855 356 Q CB -0.137 28.644 28.738 0.072 0.000 0.911 356 Q HN 0.184 nan 8.270 nan 0.000 0.438 357 L N 0.271 121.373 121.223 -0.201 0.000 2.017 357 L HA -0.188 4.204 4.340 0.086 0.000 0.208 357 L C 2.004 178.770 176.870 -0.173 0.000 1.073 357 L CA 1.774 56.523 54.840 -0.153 0.000 0.745 357 L CB -0.404 41.314 42.059 -0.567 0.000 0.894 357 L HN 0.204 nan 8.230 nan 0.000 0.432 358 M N -0.968 118.529 119.600 -0.172 0.000 2.149 358 M HA -0.200 4.332 4.480 0.086 0.000 0.261 358 M C 2.332 178.557 176.300 -0.125 0.000 1.064 358 M CA 1.601 56.832 55.300 -0.115 0.000 1.102 358 M CB -1.533 31.063 32.600 -0.007 0.000 1.369 358 M HN 0.403 nan 8.290 nan 0.000 0.408 359 Q N 0.989 120.727 119.800 -0.105 0.000 2.084 359 Q HA -0.105 4.287 4.340 0.086 0.000 0.202 359 Q C 1.901 177.783 176.000 -0.197 0.000 0.978 359 Q CA 1.816 57.554 55.803 -0.109 0.000 0.844 359 Q CB -0.120 28.580 28.738 -0.064 0.000 0.898 359 Q HN 0.476 nan 8.270 nan 0.000 0.426 360 K N -0.387 119.851 120.400 -0.270 0.000 2.097 360 K HA -0.075 4.297 4.320 0.086 0.000 0.206 360 K C 2.078 178.218 176.600 -0.767 0.000 1.049 360 K CA 1.294 57.274 56.287 -0.510 0.000 0.933 360 K CB -0.136 32.028 32.500 -0.559 0.000 0.717 360 K HN 0.272 nan 8.250 nan 0.000 0.442 361 I N 0.751 120.965 120.570 -0.593 0.000 2.202 361 I HA -0.271 3.951 4.170 0.086 0.000 0.242 361 I C 2.400 178.297 176.117 -0.368 0.000 1.091 361 I CA 1.232 62.260 61.300 -0.454 0.000 1.368 361 I CB -0.155 37.692 38.000 -0.255 0.000 1.058 361 I HN 0.138 nan 8.210 nan 0.000 0.410 362 R N 0.524 120.866 120.500 -0.264 0.000 2.081 362 R HA -0.166 4.226 4.340 0.086 0.000 0.235 362 R C 1.876 178.071 176.300 -0.174 0.000 1.131 362 R CA 1.524 57.509 56.100 -0.192 0.000 0.960 362 R CB -0.369 29.860 30.300 -0.119 0.000 0.856 362 R HN 0.389 nan 8.270 nan 0.000 0.436 363 D N 0.172 120.461 120.400 -0.186 0.000 2.117 363 D HA -0.117 4.574 4.640 0.086 0.000 0.198 363 D C 2.088 178.313 176.300 -0.126 0.000 0.982 363 D CA 1.816 55.730 54.000 -0.144 0.000 0.828 363 D CB -0.232 40.480 40.800 -0.146 0.000 0.967 363 D HN 0.198 nan 8.370 nan 0.000 0.464 364 S N 0.578 116.176 115.700 -0.170 0.000 2.368 364 S HA -0.123 4.399 4.470 0.086 0.000 0.225 364 S C 2.297 176.916 174.600 0.032 0.000 1.030 364 S CA 0.643 58.816 58.200 -0.046 0.000 0.999 364 S CB -0.684 62.512 63.200 -0.006 0.000 0.844 364 S HN 0.244 nan 8.310 nan 0.000 0.459 365 I N 1.737 122.273 120.570 -0.057 0.000 2.202 365 I HA -0.131 4.091 4.170 0.086 0.000 0.242 365 I C 2.991 179.083 176.117 -0.042 0.000 1.091 365 I CA 1.382 62.643 61.300 -0.065 0.000 1.368 365 I CB -0.609 37.244 38.000 -0.245 0.000 1.058 365 I HN 0.407 nan 8.210 nan 0.000 0.410 366 S N 0.348 116.006 115.700 -0.069 0.000 2.419 366 S HA -0.179 4.343 4.470 0.086 0.000 0.235 366 S C 1.559 176.140 174.600 -0.031 0.000 1.019 366 S CA 1.426 59.594 58.200 -0.054 0.000 0.982 366 S CB -0.255 62.906 63.200 -0.065 0.000 0.789 366 S HN 0.473 nan 8.310 nan 0.000 0.490 367 E N -0.499 119.690 120.200 -0.019 0.000 2.501 367 E HA 0.268 4.669 4.350 0.086 0.000 0.201 367 E C 0.924 177.535 176.600 0.018 0.000 1.016 367 E CA 0.216 56.614 56.400 -0.004 0.000 0.920 367 E CB 0.297 29.992 29.700 -0.008 0.000 1.023 367 E HN 0.512 nan 8.360 nan 0.000 0.474 368 G N 3.303 112.123 108.800 0.033 0.000 2.249 368 G HA2 -0.344 3.668 3.960 0.086 0.000 0.273 368 G HA3 -0.344 3.668 3.960 0.086 0.000 0.273 368 G C 0.563 175.509 174.900 0.077 0.000 1.036 368 G CA 0.820 45.953 45.100 0.056 0.000 0.824 368 G HN 0.430 nan 8.290 nan 0.000 0.504 369 R N -1.542 119.019 120.500 0.102 0.000 2.642 369 R HA 0.441 4.832 4.340 0.086 0.000 0.435 369 R C 1.243 177.650 176.300 0.179 0.000 1.046 369 R CA -0.175 55.989 56.100 0.107 0.000 1.103 369 R CB -0.191 30.155 30.300 0.076 0.000 1.425 369 R HN 0.249 nan 8.270 nan 0.000 0.586 370 F N 1.768 121.751 119.950 0.056 0.000 2.146 370 F HA -0.049 4.529 4.527 0.086 0.000 0.298 370 F C 2.296 178.184 175.800 0.146 0.000 1.096 370 F CA 1.685 59.745 58.000 0.100 0.000 1.275 370 F CB -0.166 38.863 39.000 0.048 0.000 1.008 370 F HN 0.169 nan 8.300 nan 0.000 0.480 371 S N -0.238 115.380 115.700 -0.136 0.000 2.374 371 S HA -0.320 4.202 4.470 0.086 0.000 0.227 371 S C 2.133 176.627 174.600 -0.176 0.000 1.037 371 S CA 1.794 59.851 58.200 -0.238 0.000 1.024 371 S CB -0.583 62.577 63.200 -0.067 0.000 0.861 371 S HN 0.599 nan 8.310 nan 0.000 0.456 372 Q N 0.160 119.926 119.800 -0.056 0.000 2.079 372 Q HA -0.042 4.350 4.340 0.086 0.000 0.200 372 Q C 1.764 177.746 176.000 -0.029 0.000 0.974 372 Q CA 1.958 57.745 55.803 -0.026 0.000 0.840 372 Q CB -0.866 27.884 28.738 0.020 0.000 0.898 372 Q HN 0.670 nan 8.270 nan 0.000 0.430 373 F N 0.340 120.225 119.950 -0.110 0.000 2.126 373 F HA -0.125 4.453 4.527 0.085 0.000 0.299 373 F C 1.879 177.622 175.800 -0.094 0.000 1.096 373 F CA 1.655 59.611 58.000 -0.074 0.000 1.255 373 F CB -0.681 38.317 39.000 -0.003 0.000 0.997 373 F HN 0.138 nan 8.300 nan 0.000 0.479 374 A N 0.153 122.778 122.820 -0.324 0.000 1.902 374 A HA -0.210 4.162 4.320 0.086 0.000 0.217 374 A C 2.245 179.719 177.584 -0.184 0.000 1.181 374 A CA 2.613 54.448 52.037 -0.337 0.000 0.623 374 A CB -1.613 17.097 19.000 -0.483 0.000 0.818 374 A HN 0.553 nan 8.150 nan 0.000 0.443 375 Q N -0.189 119.514 119.800 -0.162 0.000 2.046 375 Q HA -0.227 4.164 4.340 0.086 0.000 0.200 375 Q C 1.768 177.707 176.000 -0.102 0.000 0.975 375 Q CA 1.890 57.639 55.803 -0.089 0.000 0.836 375 Q CB -0.978 27.719 28.738 -0.068 0.000 0.896 375 Q HN 0.737 nan 8.270 nan 0.000 0.428 376 D N -0.521 119.791 120.400 -0.147 0.000 2.117 376 D HA -0.093 4.599 4.640 0.086 0.000 0.197 376 D C 1.636 177.821 176.300 -0.191 0.000 0.987 376 D CA 1.366 55.277 54.000 -0.149 0.000 0.829 376 D CB -0.507 40.208 40.800 -0.143 0.000 0.961 376 D HN 0.548 nan 8.370 nan 0.000 0.460 377 F N 1.977 121.645 119.950 -0.468 0.000 2.095 377 F HA -0.142 4.436 4.527 0.086 0.000 0.298 377 F C 2.325 178.006 175.800 -0.197 0.000 1.104 377 F CA 1.470 59.221 58.000 -0.415 0.000 1.232 377 F CB -0.059 38.528 39.000 -0.688 0.000 0.987 377 F HN -0.221 nan 8.300 nan 0.000 0.475 378 R N 0.140 120.442 120.500 -0.330 0.000 2.075 378 R HA -0.079 4.313 4.340 0.086 0.000 0.232 378 R C 2.506 178.728 176.300 -0.131 0.000 1.126 378 R CA 1.103 57.036 56.100 -0.278 0.000 0.963 378 R CB -0.846 29.544 30.300 0.151 0.000 0.858 378 R HN 0.422 nan 8.270 nan 0.000 0.435 379 A N 1.180 123.956 122.820 -0.073 0.000 1.883 379 A HA -0.223 4.149 4.320 0.086 0.000 0.217 379 A C 2.136 179.689 177.584 -0.053 0.000 1.186 379 A CA 1.588 53.615 52.037 -0.018 0.000 0.624 379 A CB -0.458 18.526 19.000 -0.026 0.000 0.822 379 A HN 0.244 nan 8.150 nan 0.000 0.444 380 R N -2.641 117.787 120.500 -0.121 0.000 2.093 380 R HA -0.093 4.298 4.340 0.086 0.000 0.224 380 R C 2.055 178.273 176.300 -0.137 0.000 1.101 380 R CA 1.314 57.361 56.100 -0.088 0.000 0.979 380 R CB -0.413 29.862 30.300 -0.042 0.000 0.877 380 R HN 0.552 nan 8.270 nan 0.000 0.441 381 Y N -0.132 119.847 120.300 -0.536 0.000 2.224 381 Y HA -0.157 4.444 4.550 0.085 0.000 0.289 381 Y C 0.963 176.538 175.900 -0.542 0.000 1.146 381 Y CA 1.617 59.292 58.100 -0.707 0.000 1.182 381 Y CB 0.082 37.658 38.460 -1.473 0.000 0.983 381 Y HN 0.027 nan 8.280 nan 0.000 0.524 382 F N -0.631 119.267 119.950 -0.087 0.000 2.695 382 F HA 0.410 4.989 4.527 0.087 0.000 0.303 382 F C 1.519 177.273 175.800 -0.076 0.000 1.091 382 F CA -0.315 57.635 58.000 -0.083 0.000 1.300 382 F CB -1.228 37.763 39.000 -0.015 0.000 1.071 382 F HN -0.035 nan 8.300 nan 0.000 0.578 383 A N 0.000 122.851 122.820 0.052 0.000 2.254 383 A HA 0.000 4.372 4.320 0.086 0.000 0.244 383 A CA 0.000 52.054 52.037 0.028 0.000 0.836 383 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486