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 2vuu_1_C DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 3 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 3 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 4 Q N 1.767 121.565 119.800 -0.005 0.000 2.259 4 Q HA 0.281 4.621 4.340 -0.000 0.000 0.246 4 Q C -0.785 175.191 176.000 -0.039 0.000 0.920 4 Q CA -0.077 55.707 55.803 -0.031 0.000 0.895 4 Q CB 1.340 30.061 28.738 -0.028 0.000 1.220 4 Q HN 0.032 nan 8.270 nan 0.000 0.439 5 K N 2.339 122.652 120.400 -0.143 0.000 2.368 5 K HA 0.229 4.549 4.320 -0.000 0.000 0.282 5 K C 0.135 176.735 176.600 -0.001 0.000 1.035 5 K CA 0.088 56.164 56.287 -0.352 0.000 0.973 5 K CB 0.675 32.842 32.500 -0.555 0.000 0.957 5 K HN 0.414 nan 8.250 nan 0.000 0.474 6 K N 0.630 121.255 120.400 0.374 0.000 2.354 6 K HA 0.399 4.719 4.320 -0.000 0.000 0.238 6 K C -0.185 176.631 176.600 0.359 0.000 1.068 6 K CA -0.818 55.704 56.287 0.392 0.000 0.925 6 K CB 0.908 33.610 32.500 0.336 0.000 1.286 6 K HN 0.300 nan 8.250 nan 0.000 0.500 7 T N 1.624 116.342 114.554 0.274 0.000 2.767 7 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 7 T C -0.121 174.546 174.700 -0.054 0.000 0.963 7 T CA -0.463 61.687 62.100 0.083 0.000 1.019 7 T CB 0.091 68.927 68.868 -0.054 0.000 0.923 7 T HN 0.267 nan 8.240 nan 0.000 0.468 8 I N 2.586 123.120 120.570 -0.060 0.000 2.378 8 I HA 0.586 4.756 4.170 -0.000 0.000 0.291 8 I C 0.324 176.405 176.117 -0.060 0.000 0.992 8 I CA -1.166 60.055 61.300 -0.133 0.000 1.154 8 I CB 1.554 39.425 38.000 -0.214 0.000 1.315 8 I HN 0.583 nan 8.210 nan 0.000 0.448 9 A N 6.639 129.422 122.820 -0.063 0.000 2.290 9 A HA 0.796 5.116 4.320 -0.000 0.000 0.310 9 A C -0.490 177.044 177.584 -0.085 0.000 1.202 9 A CA -0.368 51.605 52.037 -0.108 0.000 0.837 9 A CB 0.829 19.684 19.000 -0.242 0.000 1.139 9 A HN 0.497 nan 8.150 nan 0.000 0.509 10 V N 2.614 122.482 119.914 -0.077 0.000 3.007 10 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 10 V C -0.136 175.908 176.094 -0.083 0.000 1.120 10 V CA -0.480 61.785 62.300 -0.057 0.000 0.980 10 V CB 1.963 33.807 31.823 0.034 0.000 1.033 10 V HN 1.133 nan 8.190 nan 0.000 0.429 11 V N -0.141 119.706 119.914 -0.112 0.000 3.046 11 V HA 0.645 4.765 4.120 -0.000 0.000 0.316 11 V C 0.500 176.552 176.094 -0.070 0.000 1.104 11 V CA -0.376 61.881 62.300 -0.073 0.000 1.006 11 V CB 1.509 33.296 31.823 -0.061 0.000 1.058 11 V HN 1.045 nan 8.190 nan 0.000 0.440 12 N N -0.152 118.534 118.700 -0.023 0.000 2.735 12 N HA -0.271 4.469 4.740 -0.000 0.000 0.248 12 N C 1.280 176.790 175.510 -0.001 0.000 1.083 12 N CA 0.564 53.608 53.050 -0.010 0.000 0.703 12 N CB -0.521 37.943 38.487 -0.039 0.000 1.005 12 N HN 1.395 nan 8.380 nan 0.000 0.550 13 A N -0.120 122.705 122.820 0.009 0.000 1.940 13 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 13 A C 2.198 179.799 177.584 0.028 0.000 1.190 13 A CA 2.637 54.685 52.037 0.019 0.000 0.647 13 A CB -1.178 17.828 19.000 0.011 0.000 0.821 13 A HN 0.813 nan 8.150 nan 0.000 0.457 14 T N -2.090 112.483 114.554 0.032 0.000 3.072 14 T HA 0.296 4.646 4.350 -0.000 0.000 0.266 14 T C 1.073 175.796 174.700 0.039 0.000 1.127 14 T CA 0.399 62.520 62.100 0.035 0.000 1.107 14 T CB -0.689 68.206 68.868 0.045 0.000 0.910 14 T HN 0.643 nan 8.240 nan 0.000 0.513 15 G N 0.779 109.603 108.800 0.040 0.000 2.554 15 G HA2 0.239 4.199 3.960 -0.000 0.000 0.238 15 G HA3 0.239 4.199 3.960 -0.000 0.000 0.238 15 G C 0.722 175.651 174.900 0.049 0.000 1.259 15 G CA -0.778 44.352 45.100 0.051 0.000 0.843 15 G HN 0.297 nan 8.290 nan 0.000 0.582 16 R N 0.152 120.672 120.500 0.033 0.000 2.105 16 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 16 R C 2.729 179.015 176.300 -0.023 0.000 1.135 16 R CA 2.009 58.080 56.100 -0.048 0.000 0.967 16 R CB -0.105 30.061 30.300 -0.223 0.000 0.861 16 R HN 0.725 nan 8.270 nan 0.000 0.442 17 Q N -0.070 119.777 119.800 0.077 0.000 2.020 17 Q HA -0.052 4.288 4.340 -0.000 0.000 0.198 17 Q C 2.321 178.498 176.000 0.295 0.000 0.974 17 Q CA 1.307 57.228 55.803 0.196 0.000 0.829 17 Q CB -0.205 28.764 28.738 0.384 0.000 0.894 17 Q HN 0.322 nan 8.270 nan 0.000 0.433 18 A N 1.801 124.806 122.820 0.309 0.000 1.851 18 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 18 A C 2.439 180.109 177.584 0.143 0.000 1.195 18 A CA 1.988 54.193 52.037 0.279 0.000 0.622 18 A CB -1.232 17.832 19.000 0.106 0.000 0.831 18 A HN 0.411 nan 8.150 nan 0.000 0.444 19 A N -0.776 122.089 122.820 0.076 0.000 1.927 19 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 19 A C 2.509 180.100 177.584 0.011 0.000 1.185 19 A CA 2.715 54.772 52.037 0.033 0.000 0.639 19 A CB -1.217 17.794 19.000 0.019 0.000 0.820 19 A HN 0.688 nan 8.150 nan 0.000 0.451 20 S N -0.807 114.893 115.700 0.000 0.000 2.353 20 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 20 S C 1.966 176.527 174.600 -0.066 0.000 1.035 20 S CA 1.749 59.922 58.200 -0.044 0.000 1.025 20 S CB -0.521 62.642 63.200 -0.062 0.000 0.902 20 S HN 0.653 nan 8.310 nan 0.000 0.440 21 L N 1.775 122.965 121.223 -0.055 0.000 2.012 21 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 21 L C 2.137 178.991 176.870 -0.026 0.000 1.073 21 L CA 1.815 56.608 54.840 -0.078 0.000 0.748 21 L CB -0.809 41.204 42.059 -0.077 0.000 0.891 21 L HN 0.470 nan 8.230 nan 0.000 0.431 22 I N -0.610 119.970 120.570 0.017 0.000 2.118 22 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 22 I C 2.718 178.832 176.117 -0.005 0.000 1.070 22 I CA 1.620 62.930 61.300 0.016 0.000 1.327 22 I CB -0.392 37.623 38.000 0.026 0.000 1.034 22 I HN 0.315 nan 8.210 nan 0.000 0.405 23 R N 0.204 120.693 120.500 -0.019 0.000 2.082 23 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 23 R C 2.297 178.573 176.300 -0.040 0.000 1.136 23 R CA 1.693 57.775 56.100 -0.030 0.000 0.935 23 R CB -0.795 29.481 30.300 -0.041 0.000 0.842 23 R HN 0.210 nan 8.270 nan 0.000 0.430 24 V N 1.200 121.075 119.914 -0.065 0.000 2.255 24 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 24 V C 2.521 178.598 176.094 -0.029 0.000 1.051 24 V CA 2.129 64.380 62.300 -0.082 0.000 1.018 24 V CB -0.871 30.866 31.823 -0.144 0.000 0.641 24 V HN 0.488 nan 8.190 nan 0.000 0.445 25 A N -0.261 122.556 122.820 -0.006 0.000 1.908 25 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 25 A C 2.402 180.045 177.584 0.099 0.000 1.181 25 A CA 2.342 54.418 52.037 0.065 0.000 0.627 25 A CB -0.827 18.172 19.000 -0.002 0.000 0.818 25 A HN 0.608 nan 8.150 nan 0.000 0.445 26 A N -0.195 122.649 122.820 0.040 0.000 1.873 26 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 26 A C 2.525 180.106 177.584 -0.005 0.000 1.186 26 A CA 2.023 54.075 52.037 0.024 0.000 0.616 26 A CB -1.120 17.889 19.000 0.014 0.000 0.823 26 A HN 1.142 nan 8.150 nan 0.000 0.442 27 A N -0.037 122.775 122.820 -0.013 0.000 1.986 27 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 27 A C 2.160 179.722 177.584 -0.038 0.000 1.171 27 A CA 2.298 54.318 52.037 -0.028 0.000 0.640 27 A CB -1.138 17.840 19.000 -0.036 0.000 0.811 27 A HN 1.141 nan 8.150 nan 0.000 0.451 28 V N -4.179 115.717 119.914 -0.029 0.000 3.306 28 V HA 0.493 4.613 4.120 -0.000 0.000 0.264 28 V C 1.485 177.499 176.094 -0.134 0.000 1.149 28 V CA 1.004 63.271 62.300 -0.056 0.000 1.143 28 V CB -0.639 31.177 31.823 -0.012 0.000 0.767 28 V HN 1.439 nan 8.190 nan 0.000 0.476 29 G N -0.961 107.753 108.800 -0.144 0.000 2.183 29 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.168 29 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.168 29 G C -0.062 174.624 174.900 -0.355 0.000 1.008 29 G CA -0.031 44.928 45.100 -0.236 0.000 0.677 29 G HN 0.622 nan 8.290 nan 0.000 0.498 30 H N 0.511 119.482 119.070 -0.164 0.000 2.505 30 H HA 0.456 5.012 4.556 -0.000 0.000 0.355 30 H C -0.066 175.153 175.328 -0.182 0.000 1.179 30 H CA 0.033 55.978 56.048 -0.172 0.000 1.343 30 H CB 0.767 30.479 29.762 -0.084 0.000 1.501 30 H HN 0.234 nan 8.280 nan 0.000 0.569 31 H N 0.799 119.948 119.070 0.131 0.000 2.467 31 H HA 0.284 4.840 4.556 -0.000 0.000 0.331 31 H C -0.424 174.923 175.328 0.031 0.000 1.120 31 H CA -0.510 55.571 56.048 0.055 0.000 1.270 31 H CB 1.378 31.164 29.762 0.040 0.000 1.466 31 H HN 0.166 nan 8.280 nan 0.000 0.504 32 V N 4.539 124.538 119.914 0.141 0.000 2.531 32 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 32 V C 0.143 176.252 176.094 0.025 0.000 1.034 32 V CA -0.805 61.529 62.300 0.057 0.000 0.865 32 V CB 1.738 33.582 31.823 0.035 0.000 0.995 32 V HN 0.630 nan 8.190 nan 0.000 0.424 33 R N 3.191 123.713 120.500 0.037 0.000 2.246 33 R HA 0.794 5.134 4.340 -0.000 0.000 0.332 33 R C -0.367 175.982 176.300 0.082 0.000 0.974 33 R CA -0.204 55.958 56.100 0.104 0.000 0.837 33 R CB 1.779 32.205 30.300 0.211 0.000 1.145 33 R HN 0.825 nan 8.270 nan 0.000 0.467 34 A N 2.550 125.390 122.820 0.033 0.000 2.386 34 A HA 0.307 4.627 4.320 -0.000 0.000 0.311 34 A C -1.086 176.553 177.584 0.091 0.000 1.068 34 A CA -0.706 51.352 52.037 0.034 0.000 0.743 34 A CB 1.820 20.813 19.000 -0.012 0.000 1.258 34 A HN 0.533 nan 8.150 nan 0.000 0.429 35 Q N 1.546 121.397 119.800 0.085 0.000 2.278 35 Q HA 0.551 4.891 4.340 -0.000 0.000 0.257 35 Q C -1.023 175.014 176.000 0.061 0.000 0.928 35 Q CA -0.316 55.547 55.803 0.102 0.000 0.932 35 Q CB 1.373 30.143 28.738 0.053 0.000 1.221 35 Q HN 1.188 nan 8.270 nan 0.000 0.434 36 V N 2.142 122.096 119.914 0.067 0.000 2.789 36 V HA 0.313 4.433 4.120 -0.000 0.000 0.311 36 V C 0.599 176.746 176.094 0.088 0.000 1.073 36 V CA -0.462 61.876 62.300 0.063 0.000 0.921 36 V CB 1.538 33.375 31.823 0.022 0.000 1.009 36 V HN 1.011 nan 8.190 nan 0.000 0.426 37 H N 3.331 122.410 119.070 0.015 0.000 2.395 37 H HA 0.285 4.841 4.556 -0.000 0.000 0.299 37 H C 0.789 176.125 175.328 0.014 0.000 1.070 37 H CA 1.434 57.492 56.048 0.016 0.000 1.356 37 H CB 0.248 30.018 29.762 0.012 0.000 1.401 37 H HN 1.108 nan 8.280 nan 0.000 0.524 38 S N -1.151 114.380 115.700 -0.281 0.000 2.537 38 S HA 0.258 4.728 4.470 -0.000 0.000 0.271 38 S C 0.130 174.662 174.600 -0.113 0.000 1.148 38 S CA -0.771 57.252 58.200 -0.295 0.000 0.868 38 S CB 0.960 63.882 63.200 -0.463 0.000 1.115 38 S HN 0.228 nan 8.310 nan 0.000 0.461 39 L N 0.337 121.507 121.223 -0.088 0.000 2.492 39 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 39 L C 0.975 177.822 176.870 -0.040 0.000 1.132 39 L CA 0.405 55.214 54.840 -0.053 0.000 0.850 39 L CB -0.117 41.913 42.059 -0.049 0.000 0.966 39 L HN 0.527 nan 8.230 nan 0.000 0.454 40 K N 1.727 122.099 120.400 -0.046 0.000 2.297 40 K HA 0.520 4.840 4.320 -0.000 0.000 0.286 40 K C -0.012 176.585 176.600 -0.005 0.000 1.053 40 K CA 0.263 56.536 56.287 -0.024 0.000 0.940 40 K CB 0.880 33.365 32.500 -0.026 0.000 1.019 40 K HN 0.152 nan 8.250 nan 0.000 0.475 41 G N 2.719 111.521 108.800 0.003 0.000 2.306 41 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.340 41 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.340 41 G C 0.032 174.939 174.900 0.012 0.000 1.630 41 G CA -0.404 44.706 45.100 0.017 0.000 0.937 41 G HN 0.494 nan 8.290 nan 0.000 0.693 42 L N 2.146 123.380 121.223 0.017 0.000 1.965 42 L HA -0.121 4.219 4.340 -0.000 0.000 0.226 42 L C 2.799 179.674 176.870 0.010 0.000 1.083 42 L CA 2.588 57.436 54.840 0.013 0.000 0.790 42 L CB -0.516 41.554 42.059 0.018 0.000 0.898 42 L HN 0.683 nan 8.230 nan 0.000 0.439 43 I N 0.243 120.823 120.570 0.015 0.000 2.151 43 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 43 I C 2.788 178.909 176.117 0.005 0.000 1.080 43 I CA 1.673 62.980 61.300 0.012 0.000 1.339 43 I CB -2.196 35.817 38.000 0.021 0.000 1.039 43 I HN 0.500 nan 8.210 nan 0.000 0.409 44 A N 0.637 123.461 122.820 0.007 0.000 1.873 44 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 44 A C 2.291 179.866 177.584 -0.015 0.000 1.193 44 A CA 2.141 54.175 52.037 -0.004 0.000 0.629 44 A CB -0.854 18.142 19.000 -0.006 0.000 0.826 44 A HN 0.512 nan 8.150 nan 0.000 0.447 45 E N -0.876 119.317 120.200 -0.012 0.000 2.110 45 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 45 E C 2.071 178.662 176.600 -0.016 0.000 0.988 45 E CA 1.171 57.561 56.400 -0.016 0.000 0.804 45 E CB -0.120 29.573 29.700 -0.012 0.000 0.745 45 E HN 0.844 nan 8.360 nan 0.000 0.458 46 E N 1.008 121.201 120.200 -0.011 0.000 2.017 46 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 46 E C 2.088 178.678 176.600 -0.016 0.000 0.997 46 E CA 1.031 57.424 56.400 -0.012 0.000 0.804 46 E CB -0.078 29.618 29.700 -0.007 0.000 0.757 46 E HN 0.191 nan 8.360 nan 0.000 0.448 47 L N 0.656 121.869 121.223 -0.017 0.000 2.042 47 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 47 L C 2.974 179.823 176.870 -0.035 0.000 1.076 47 L CA 1.671 56.498 54.840 -0.022 0.000 0.749 47 L CB -0.587 41.459 42.059 -0.020 0.000 0.893 47 L HN 0.329 nan 8.230 nan 0.000 0.432 48 Q N 0.148 119.924 119.800 -0.040 0.000 2.234 48 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 48 Q C 2.202 178.175 176.000 -0.044 0.000 0.980 48 Q CA 1.701 57.473 55.803 -0.053 0.000 0.869 48 Q CB -0.014 28.695 28.738 -0.049 0.000 0.912 48 Q HN 0.541 nan 8.270 nan 0.000 0.436 49 A N 0.761 123.562 122.820 -0.032 0.000 1.854 49 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 49 A C 0.986 178.555 177.584 -0.023 0.000 1.192 49 A CA 0.316 52.337 52.037 -0.026 0.000 0.611 49 A CB -0.543 18.444 19.000 -0.020 0.000 0.832 49 A HN 0.425 nan 8.150 nan 0.000 0.442 50 I N 1.154 121.712 120.570 -0.021 0.000 3.076 50 I HA -0.117 4.053 4.170 -0.000 0.000 0.321 50 I C -1.288 174.821 176.117 -0.012 0.000 1.216 50 I CA -0.751 60.540 61.300 -0.015 0.000 1.460 50 I CB 0.224 38.216 38.000 -0.013 0.000 1.313 50 I HN 0.188 nan 8.210 nan 0.000 0.546 51 P HA -0.204 nan 4.420 nan 0.000 0.209 51 P C 0.544 177.856 177.300 0.021 0.000 1.167 51 P CA 1.556 64.659 63.100 0.005 0.000 0.941 51 P CB 0.024 31.730 31.700 0.011 0.000 0.787 52 N N -0.679 118.054 118.700 0.055 0.000 2.413 52 N HA 0.049 4.789 4.740 -0.000 0.000 0.207 52 N C -0.470 175.091 175.510 0.085 0.000 1.206 52 N CA 0.322 53.449 53.050 0.128 0.000 0.832 52 N CB 0.020 38.654 38.487 0.246 0.000 1.037 52 N HN 0.079 nan 8.380 nan 0.000 0.467 53 V N 1.089 121.010 119.914 0.012 0.000 2.398 53 V HA 0.261 4.380 4.120 -0.000 0.000 0.286 53 V C 0.232 176.266 176.094 -0.099 0.000 1.026 53 V CA -0.416 61.867 62.300 -0.029 0.000 0.868 53 V CB 1.739 33.542 31.823 -0.032 0.000 0.982 53 V HN 0.023 nan 8.190 nan 0.000 0.443 54 T N 6.717 121.173 114.554 -0.163 0.000 2.779 54 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 54 T C -0.360 174.017 174.700 -0.537 0.000 0.987 54 T CA -0.343 61.555 62.100 -0.336 0.000 0.966 54 T CB 0.925 69.573 68.868 -0.366 0.000 0.933 54 T HN 0.333 nan 8.240 nan 0.000 0.442 55 L N 2.988 123.882 121.223 -0.547 0.000 2.331 55 L HA 0.674 5.014 4.340 -0.000 0.000 0.275 55 L C -1.025 175.413 176.870 -0.719 0.000 1.022 55 L CA -0.997 53.546 54.840 -0.495 0.000 0.812 55 L CB 1.123 43.048 42.059 -0.223 0.000 1.257 55 L HN 0.554 nan 8.230 nan 0.000 0.435 56 F N 0.795 120.722 119.950 -0.037 0.000 2.496 56 F HA 0.339 4.866 4.527 -0.000 0.000 0.341 56 F C 0.128 175.910 175.800 -0.030 0.000 1.134 56 F CA -0.528 57.451 58.000 -0.036 0.000 0.968 56 F CB 1.568 40.540 39.000 -0.046 0.000 1.205 56 F HN 0.398 nan 8.300 nan 0.000 0.436 57 Q N 2.743 122.607 119.800 0.107 0.000 2.331 57 Q HA 0.688 5.028 4.340 -0.000 0.000 0.257 57 Q C -0.293 175.741 176.000 0.056 0.000 0.957 57 Q CA -0.305 55.528 55.803 0.049 0.000 0.923 57 Q CB 1.381 30.115 28.738 -0.006 0.000 1.212 57 Q HN 0.991 nan 8.270 nan 0.000 0.443 58 G N 3.803 112.637 108.800 0.057 0.000 2.328 58 G HA2 0.278 4.238 3.960 -0.000 0.000 0.295 58 G HA3 0.278 4.238 3.960 -0.000 0.000 0.295 58 G C -3.228 171.716 174.900 0.073 0.000 1.413 58 G CA -0.813 44.319 45.100 0.053 0.000 0.817 58 G HN 0.499 nan 8.290 nan 0.000 0.546 59 P HA 0.421 nan 4.420 nan 0.000 0.284 59 P C 0.485 177.818 177.300 0.055 0.000 1.258 59 P CA -0.601 62.547 63.100 0.080 0.000 0.824 59 P CB 2.197 33.941 31.700 0.074 0.000 1.038 60 L N 0.453 121.707 121.223 0.052 0.000 2.354 60 L HA 0.104 4.444 4.340 -0.000 0.000 0.212 60 L C 1.320 178.214 176.870 0.040 0.000 1.091 60 L CA 0.032 54.898 54.840 0.044 0.000 0.828 60 L CB -0.227 41.860 42.059 0.046 0.000 0.973 60 L HN 0.291 nan 8.230 nan 0.000 0.461 61 L N 2.067 123.312 121.223 0.036 0.000 2.500 61 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 61 L C 0.270 177.155 176.870 0.026 0.000 1.149 61 L CA 0.353 55.210 54.840 0.029 0.000 0.897 61 L CB -0.440 41.634 42.059 0.026 0.000 1.178 61 L HN 0.246 nan 8.230 nan 0.000 0.473 62 N N 2.815 121.528 118.700 0.021 0.000 2.740 62 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 62 N C -0.536 174.986 175.510 0.020 0.000 1.062 62 N CA 0.850 53.910 53.050 0.018 0.000 0.704 62 N CB -1.357 37.139 38.487 0.015 0.000 0.968 62 N HN 0.699 nan 8.380 nan 0.000 0.547 63 N N 0.208 118.923 118.700 0.024 0.000 2.790 63 N HA 0.290 5.030 4.740 -0.000 0.000 0.256 63 N C 0.648 176.171 175.510 0.023 0.000 1.409 63 N CA -0.351 52.711 53.050 0.021 0.000 0.799 63 N CB 0.509 39.009 38.487 0.021 0.000 1.170 63 N HN -0.078 nan 8.380 nan 0.000 0.507 64 V N 2.408 122.336 119.914 0.024 0.000 2.871 64 V HA 0.030 4.150 4.120 -0.000 0.000 0.256 64 V C -0.974 175.132 176.094 0.020 0.000 1.082 64 V CA 0.953 63.273 62.300 0.033 0.000 1.105 64 V CB -0.601 31.241 31.823 0.031 0.000 0.713 64 V HN 0.416 nan 8.190 nan 0.000 0.473 65 P HA -0.139 nan 4.420 nan 0.000 0.216 65 P C 2.022 179.290 177.300 -0.053 0.000 1.153 65 P CA 1.260 64.350 63.100 -0.017 0.000 0.848 65 P CB 0.059 31.750 31.700 -0.015 0.000 0.787 66 L N -1.486 119.705 121.223 -0.054 0.000 2.017 66 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 66 L C 2.253 179.036 176.870 -0.146 0.000 1.073 66 L CA 1.826 56.598 54.840 -0.113 0.000 0.745 66 L CB -0.497 41.528 42.059 -0.056 0.000 0.894 66 L HN -0.079 nan 8.230 nan 0.000 0.432 67 M N -0.612 118.965 119.600 -0.039 0.000 2.159 67 M HA -0.233 4.247 4.480 -0.000 0.000 0.263 67 M C 1.697 178.071 176.300 0.122 0.000 1.063 67 M CA 1.670 56.992 55.300 0.036 0.000 1.110 67 M CB -0.554 32.155 32.600 0.181 0.000 1.374 67 M HN 0.260 nan 8.290 nan 0.000 0.411 68 D N -0.183 120.266 120.400 0.082 0.000 2.144 68 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 68 D C 1.985 178.282 176.300 -0.005 0.000 0.978 68 D CA 1.440 55.499 54.000 0.098 0.000 0.833 68 D CB -0.298 40.528 40.800 0.044 0.000 0.961 68 D HN 0.316 nan 8.370 nan 0.000 0.470 69 T N 1.503 115.964 114.554 -0.155 0.000 2.708 69 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 69 T C 1.991 176.440 174.700 -0.418 0.000 1.037 69 T CA 0.493 62.407 62.100 -0.311 0.000 1.146 69 T CB -0.386 68.174 68.868 -0.513 0.000 0.865 69 T HN 0.035 nan 8.240 nan 0.000 0.435 70 L N 0.516 121.422 121.223 -0.527 0.000 2.043 70 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 70 L C 1.659 178.300 176.870 -0.382 0.000 1.075 70 L CA 1.830 56.361 54.840 -0.515 0.000 0.752 70 L CB -0.688 41.032 42.059 -0.564 0.000 0.891 70 L HN 0.193 nan 8.230 nan 0.000 0.432 71 F N -0.188 119.719 119.950 -0.072 0.000 2.780 71 F HA 0.120 4.647 4.527 -0.000 0.000 0.299 71 F C 1.179 176.954 175.800 -0.042 0.000 1.146 71 F CA -0.289 57.693 58.000 -0.029 0.000 1.428 71 F CB -0.583 38.422 39.000 0.007 0.000 1.115 71 F HN 0.073 nan 8.300 nan 0.000 0.583 72 E N 0.347 120.588 120.200 0.069 0.000 2.406 72 E HA 0.223 4.573 4.350 -0.000 0.000 0.258 72 E C 1.270 177.875 176.600 0.008 0.000 1.043 72 E CA 0.644 57.065 56.400 0.034 0.000 0.929 72 E CB 0.009 29.706 29.700 -0.005 0.000 0.969 72 E HN 0.434 nan 8.360 nan 0.000 0.462 73 G N 2.641 111.441 108.800 -0.000 0.000 2.155 73 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 73 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 73 G C 0.233 174.967 174.900 -0.276 0.000 0.983 73 G CA 0.134 45.193 45.100 -0.069 0.000 0.676 73 G HN 0.716 nan 8.290 nan 0.000 0.528 74 A N -0.271 122.441 122.820 -0.180 0.000 2.309 74 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 74 A C 0.910 178.341 177.584 -0.256 0.000 1.165 74 A CA 0.038 51.931 52.037 -0.240 0.000 0.821 74 A CB 0.447 19.454 19.000 0.011 0.000 1.102 74 A HN 0.423 nan 8.150 nan 0.000 0.500 75 H N 1.786 120.894 119.070 0.063 0.000 2.681 75 H HA 0.321 4.877 4.556 -0.000 0.000 0.268 75 H C -0.128 175.214 175.328 0.022 0.000 0.967 75 H CA 0.489 56.567 56.048 0.051 0.000 1.233 75 H CB 0.131 29.914 29.762 0.035 0.000 1.445 75 H HN 0.504 nan 8.280 nan 0.000 0.494 76 L N -0.098 121.119 121.223 -0.010 0.000 2.283 76 L HA 0.795 5.135 4.340 -0.000 0.000 0.259 76 L C -0.580 176.229 176.870 -0.101 0.000 1.027 76 L CA -1.290 53.435 54.840 -0.191 0.000 0.828 76 L CB 2.450 44.020 42.059 -0.816 0.000 1.380 76 L HN -0.008 nan 8.230 nan 0.000 0.425 77 A N 0.972 123.778 122.820 -0.025 0.000 2.540 77 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 77 A C -1.864 175.845 177.584 0.208 0.000 1.056 77 A CA -0.307 51.756 52.037 0.045 0.000 0.700 77 A CB 1.288 20.287 19.000 -0.003 0.000 1.280 77 A HN 0.634 nan 8.150 nan 0.000 0.398 78 F N 4.557 124.515 119.950 0.015 0.000 2.434 78 F HA 0.641 5.168 4.527 -0.000 0.000 0.355 78 F C -1.256 174.497 175.800 -0.078 0.000 1.115 78 F CA -1.016 56.981 58.000 -0.005 0.000 1.010 78 F CB 0.651 39.679 39.000 0.047 0.000 1.234 78 F HN 0.370 nan 8.300 nan 0.000 0.439 79 I N 5.186 125.524 120.570 -0.385 0.000 2.355 79 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 79 I C -0.916 174.896 176.117 -0.508 0.000 0.999 79 I CA -0.659 60.421 61.300 -0.367 0.000 1.163 79 I CB 1.103 39.099 38.000 -0.006 0.000 1.316 79 I HN 0.602 nan 8.210 nan 0.000 0.454 80 N N 4.507 122.843 118.700 -0.606 0.000 2.480 80 N HA 0.449 5.189 4.740 -0.000 0.000 0.289 80 N C -0.539 174.844 175.510 -0.211 0.000 1.073 80 N CA -0.333 52.434 53.050 -0.472 0.000 0.885 80 N CB 1.509 39.661 38.487 -0.558 0.000 1.421 80 N HN 0.652 nan 8.380 nan 0.000 0.503 81 T N -0.265 114.235 114.554 -0.090 0.000 2.936 81 T HA 0.761 5.111 4.350 -0.000 0.000 0.282 81 T C 0.208 174.916 174.700 0.013 0.000 1.003 81 T CA -0.624 61.475 62.100 -0.002 0.000 1.005 81 T CB 1.279 70.195 68.868 0.080 0.000 1.097 81 T HN 0.505 nan 8.240 nan 0.000 0.532 82 T N -2.331 112.236 114.554 0.021 0.000 2.916 82 T HA 0.481 4.831 4.350 -0.000 0.000 0.292 82 T C 1.290 176.006 174.700 0.027 0.000 1.055 82 T CA -0.238 61.877 62.100 0.025 0.000 1.009 82 T CB 1.581 70.449 68.868 -0.001 0.000 1.118 82 T HN 0.742 nan 8.240 nan 0.000 0.497 83 S N 0.927 116.646 115.700 0.032 0.000 2.447 83 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 83 S C 1.739 176.338 174.600 -0.002 0.000 1.006 83 S CA 0.656 58.873 58.200 0.029 0.000 0.957 83 S CB -0.721 62.502 63.200 0.039 0.000 0.773 83 S HN 0.783 nan 8.310 nan 0.000 0.507 84 Q N 1.254 121.035 119.800 -0.031 0.000 2.234 84 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 84 Q C 2.326 178.284 176.000 -0.070 0.000 0.980 84 Q CA 1.424 57.187 55.803 -0.066 0.000 0.869 84 Q CB -0.520 28.154 28.738 -0.108 0.000 0.912 84 Q HN 0.812 nan 8.270 nan 0.000 0.436 85 A N -0.084 122.709 122.820 -0.046 0.000 2.119 85 A HA 0.352 4.672 4.320 -0.000 0.000 0.216 85 A C 1.130 178.712 177.584 -0.004 0.000 1.152 85 A CA 1.100 53.119 52.037 -0.029 0.000 0.708 85 A CB -0.143 18.853 19.000 -0.006 0.000 0.805 85 A HN 0.443 nan 8.150 nan 0.000 0.460 86 G N -0.629 108.173 108.800 0.003 0.000 2.301 86 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.194 86 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.194 86 G C -1.070 173.844 174.900 0.023 0.000 1.266 86 G CA -0.080 45.027 45.100 0.013 0.000 1.210 86 G HN 0.275 nan 8.290 nan 0.000 0.524 87 D N 1.220 121.633 120.400 0.022 0.000 2.357 87 D HA 0.220 4.860 4.640 -0.000 0.000 0.265 87 D C 1.448 177.768 176.300 0.032 0.000 1.334 87 D CA 0.348 54.363 54.000 0.025 0.000 0.984 87 D CB 0.456 41.264 40.800 0.014 0.000 1.077 87 D HN 0.488 nan 8.370 nan 0.000 0.514 88 E N 2.468 122.699 120.200 0.051 0.000 2.209 88 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 88 E C 1.716 178.356 176.600 0.067 0.000 0.993 88 E CA 0.693 57.138 56.400 0.075 0.000 0.819 88 E CB 0.265 30.030 29.700 0.108 0.000 0.745 88 E HN 0.656 nan 8.360 nan 0.000 0.477 89 I N 0.167 120.758 120.570 0.035 0.000 2.333 89 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 89 I C 2.467 178.542 176.117 -0.071 0.000 1.106 89 I CA 0.617 61.909 61.300 -0.014 0.000 1.411 89 I CB -0.220 37.772 38.000 -0.013 0.000 1.082 89 I HN 0.072 nan 8.210 nan 0.000 0.420 90 A N 1.322 124.116 122.820 -0.045 0.000 1.902 90 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 90 A C 2.280 179.836 177.584 -0.046 0.000 1.181 90 A CA 1.420 53.422 52.037 -0.059 0.000 0.623 90 A CB -0.730 18.254 19.000 -0.027 0.000 0.818 90 A HN 0.330 nan 8.150 nan 0.000 0.443 91 I N -0.384 120.185 120.570 -0.003 0.000 2.142 91 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 91 I C 2.765 178.909 176.117 0.046 0.000 1.078 91 I CA 1.214 62.533 61.300 0.032 0.000 1.343 91 I CB -0.792 37.241 38.000 0.055 0.000 1.046 91 I HN 0.385 nan 8.210 nan 0.000 0.405 92 G N 0.797 109.626 108.800 0.048 0.000 2.475 92 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 92 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 92 G C 1.760 176.634 174.900 -0.043 0.000 1.125 92 G CA 0.730 45.865 45.100 0.058 0.000 0.755 92 G HN 0.330 nan 8.290 nan 0.000 0.565 93 K N -0.010 120.274 120.400 -0.194 0.000 2.076 93 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 93 K C 2.109 178.627 176.600 -0.136 0.000 1.051 93 K CA 1.016 57.045 56.287 -0.431 0.000 0.949 93 K CB -0.084 31.954 32.500 -0.771 0.000 0.726 93 K HN 0.093 nan 8.250 nan 0.000 0.443 94 D N 1.318 121.684 120.400 -0.058 0.000 2.123 94 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 94 D C 1.954 178.316 176.300 0.104 0.000 0.992 94 D CA 0.982 54.998 54.000 0.025 0.000 0.833 94 D CB -0.146 40.675 40.800 0.035 0.000 0.954 94 D HN 0.100 nan 8.370 nan 0.000 0.455 95 L N 0.563 121.885 121.223 0.164 0.000 2.017 95 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 95 L C 2.567 179.569 176.870 0.220 0.000 1.073 95 L CA 1.233 56.273 54.840 0.333 0.000 0.745 95 L CB -0.492 41.809 42.059 0.403 0.000 0.894 95 L HN -0.028 nan 8.230 nan 0.000 0.432 96 A N -0.174 122.728 122.820 0.137 0.000 1.940 96 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 96 A C 1.891 179.425 177.584 -0.083 0.000 1.176 96 A CA 2.094 54.097 52.037 -0.057 0.000 0.631 96 A CB -0.526 18.484 19.000 0.015 0.000 0.814 96 A HN 0.370 nan 8.150 nan 0.000 0.446 97 D N -0.019 120.399 120.400 0.031 0.000 2.097 97 D HA 0.000 4.640 4.640 -0.000 0.000 0.197 97 D C 2.303 178.553 176.300 -0.082 0.000 0.984 97 D CA 1.489 55.492 54.000 0.005 0.000 0.826 97 D CB -0.510 40.325 40.800 0.060 0.000 0.973 97 D HN 0.398 nan 8.370 nan 0.000 0.460 98 A N 1.223 123.998 122.820 -0.075 0.000 1.865 98 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 98 A C 2.339 179.630 177.584 -0.488 0.000 1.191 98 A CA 2.707 54.681 52.037 -0.106 0.000 0.623 98 A CB -1.029 18.098 19.000 0.212 0.000 0.826 98 A HN 0.239 nan 8.150 nan 0.000 0.444 99 A N -0.409 121.789 122.820 -1.036 0.000 1.892 99 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 99 A C 2.158 179.501 177.584 -0.402 0.000 1.188 99 A CA 2.295 53.673 52.037 -1.097 0.000 0.631 99 A CB -0.536 18.050 19.000 -0.691 0.000 0.822 99 A HN 0.598 nan 8.150 nan 0.000 0.447 100 K N -0.627 119.607 120.400 -0.277 0.000 2.002 100 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 100 K C 2.340 178.874 176.600 -0.110 0.000 1.048 100 K CA 1.427 57.619 56.287 -0.158 0.000 0.930 100 K CB -0.218 32.200 32.500 -0.135 0.000 0.714 100 K HN 0.422 nan 8.250 nan 0.000 0.438 101 R N -0.048 120.389 120.500 -0.105 0.000 2.103 101 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 101 R C 2.368 178.646 176.300 -0.038 0.000 1.142 101 R CA 1.417 57.485 56.100 -0.055 0.000 0.960 101 R CB -0.465 29.815 30.300 -0.033 0.000 0.858 101 R HN 0.303 nan 8.270 nan 0.000 0.439 102 A N -0.049 122.737 122.820 -0.056 0.000 1.940 102 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 102 A C 1.918 179.510 177.584 0.012 0.000 1.176 102 A CA 1.824 53.861 52.037 0.002 0.000 0.631 102 A CB -0.833 18.185 19.000 0.030 0.000 0.814 102 A HN 0.548 nan 8.150 nan 0.000 0.446 103 G N -2.093 106.702 108.800 -0.009 0.000 2.196 103 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 103 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 103 G C 1.041 175.970 174.900 0.048 0.000 0.975 103 G CA 1.840 46.947 45.100 0.012 0.000 0.648 103 G HN 1.575 nan 8.290 nan 0.000 0.538 104 T N -1.845 112.753 114.554 0.074 0.000 3.069 104 T HA 0.540 4.890 4.350 -0.000 0.000 0.252 104 T C 0.952 175.753 174.700 0.168 0.000 1.053 104 T CA -0.044 62.136 62.100 0.133 0.000 0.964 104 T CB 0.353 69.315 68.868 0.155 0.000 1.005 104 T HN 0.265 nan 8.240 nan 0.000 0.532 105 I N 2.838 123.490 120.570 0.135 0.000 2.452 105 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 105 I C 1.053 177.276 176.117 0.177 0.000 1.079 105 I CA 0.164 61.571 61.300 0.178 0.000 1.387 105 I CB 0.784 38.906 38.000 0.204 0.000 1.404 105 I HN 0.353 nan 8.210 nan 0.000 0.522 106 Q N 4.092 124.014 119.800 0.204 0.000 2.392 106 Q HA 0.167 4.507 4.340 -0.000 0.000 0.219 106 Q C 0.109 176.263 176.000 0.257 0.000 0.895 106 Q CA 0.454 56.365 55.803 0.179 0.000 0.929 106 Q CB 0.737 29.561 28.738 0.144 0.000 1.077 106 Q HN 0.629 nan 8.270 nan 0.000 0.532 107 H N -0.522 118.675 119.070 0.212 0.000 3.224 107 H HA 0.173 4.729 4.556 -0.000 0.000 0.331 107 H C -2.057 173.504 175.328 0.388 0.000 1.002 107 H CA -0.817 55.411 56.048 0.301 0.000 1.473 107 H CB 1.068 31.063 29.762 0.388 0.000 1.830 107 H HN 0.045 nan 8.280 nan 0.000 0.485 108 Y N 7.026 127.544 120.300 0.363 0.000 2.491 108 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 108 Y C -1.020 174.940 175.900 0.099 0.000 0.969 108 Y CA -0.765 57.475 58.100 0.233 0.000 1.241 108 Y CB 0.190 38.746 38.460 0.160 0.000 1.105 108 Y HN 0.493 nan 8.280 nan 0.000 0.503 109 I N 7.345 127.947 120.570 0.053 0.000 2.325 109 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 109 I C -0.938 175.237 176.117 0.097 0.000 1.019 109 I CA -0.725 60.538 61.300 -0.062 0.000 1.302 109 I CB 0.556 38.394 38.000 -0.270 0.000 1.401 109 I HN 0.527 nan 8.210 nan 0.000 0.485 110 Y N 6.021 126.308 120.300 -0.022 0.000 2.377 110 Y HA 0.385 4.935 4.550 -0.000 0.000 0.339 110 Y C 0.113 176.109 175.900 0.160 0.000 1.011 110 Y CA -0.643 57.544 58.100 0.144 0.000 1.093 110 Y CB 1.839 40.539 38.460 0.400 0.000 1.201 110 Y HN 0.485 nan 8.280 nan 0.000 0.455 111 S N 4.572 119.977 115.700 -0.491 0.000 2.411 111 S HA 0.526 4.996 4.470 -0.000 0.000 0.294 111 S C -0.547 173.637 174.600 -0.693 0.000 1.115 111 S CA -0.294 57.694 58.200 -0.354 0.000 1.071 111 S CB -0.568 62.530 63.200 -0.170 0.000 0.967 111 S HN 0.798 nan 8.310 nan 0.000 0.488 112 S N 5.362 120.802 115.700 -0.433 0.000 2.759 112 S HA 0.855 5.325 4.470 -0.000 0.000 0.310 112 S C -0.705 173.584 174.600 -0.519 0.000 1.123 112 S CA -0.904 57.085 58.200 -0.351 0.000 0.959 112 S CB 1.179 64.374 63.200 -0.008 0.000 1.172 112 S HN 0.593 nan 8.310 nan 0.000 0.539 113 M N 0.576 120.053 119.600 -0.205 0.000 2.644 113 M HA 0.546 5.026 4.480 -0.000 0.000 0.273 113 M C -3.077 173.378 176.300 0.259 0.000 1.253 113 M CA -1.889 53.380 55.300 -0.052 0.000 0.852 113 M CB 1.565 34.078 32.600 -0.145 0.000 1.708 113 M HN 0.440 nan 8.290 nan 0.000 0.471 114 P HA 0.214 nan 4.420 nan 0.000 0.274 114 P C -0.820 176.615 177.300 0.224 0.000 1.246 114 P CA -0.052 63.113 63.100 0.109 0.000 0.795 114 P CB 0.581 32.134 31.700 -0.244 0.000 1.006 115 D N -0.033 120.489 120.400 0.203 0.000 2.460 115 D HA 0.114 4.754 4.640 -0.000 0.000 0.268 115 D C 0.444 176.977 176.300 0.388 0.000 1.153 115 D CA -0.337 53.849 54.000 0.309 0.000 0.929 115 D CB -0.357 40.568 40.800 0.208 0.000 1.015 115 D HN 0.263 nan 8.370 nan 0.000 0.502 116 H N 0.193 119.513 119.070 0.416 0.000 2.520 116 H HA -0.150 4.406 4.556 -0.000 0.000 0.295 116 H C 2.075 177.666 175.328 0.438 0.000 1.096 116 H CA 1.707 58.080 56.048 0.542 0.000 1.249 116 H CB 0.118 30.131 29.762 0.419 0.000 1.365 116 H HN 0.309 nan 8.280 nan 0.000 0.556 117 S N -0.093 115.791 115.700 0.305 0.000 2.561 117 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 117 S C 1.343 175.878 174.600 -0.108 0.000 0.977 117 S CA 0.361 58.615 58.200 0.090 0.000 0.926 117 S CB -0.111 63.129 63.200 0.066 0.000 0.769 117 S HN 0.391 nan 8.310 nan 0.000 0.533 118 L N 0.019 121.097 121.223 -0.241 0.000 2.791 118 L HA 0.383 4.723 4.340 -0.000 0.000 0.239 118 L C -0.011 176.243 176.870 -1.028 0.000 1.203 118 L CA -0.005 54.446 54.840 -0.647 0.000 1.002 118 L CB -0.264 41.289 42.059 -0.843 0.000 1.295 118 L HN 0.329 nan 8.230 nan 0.000 0.504 119 Y N -1.225 118.952 120.300 -0.204 0.000 2.795 119 Y HA 0.491 5.041 4.550 -0.000 0.000 0.274 119 Y C 0.905 176.391 175.900 -0.690 0.000 1.035 119 Y CA -0.483 57.467 58.100 -0.250 0.000 1.252 119 Y CB 1.013 39.465 38.460 -0.014 0.000 1.399 119 Y HN -0.002 nan 8.280 nan 0.000 0.579 120 G N 0.362 108.596 108.800 -0.943 0.000 2.349 120 G HA2 0.284 4.244 3.960 -0.000 0.000 0.294 120 G HA3 0.284 4.244 3.960 -0.000 0.000 0.294 120 G C -2.876 171.244 174.900 -1.300 0.000 1.380 120 G CA -1.034 43.069 45.100 -1.662 0.000 0.811 120 G HN -0.331 nan 8.290 nan 0.000 0.519 121 P HA 0.172 nan 4.420 nan 0.000 0.261 121 P C -0.692 176.320 177.300 -0.480 0.000 1.650 121 P CA 0.091 62.840 63.100 -0.585 0.000 0.846 121 P CB -0.250 31.246 31.700 -0.339 0.000 1.758 122 W N 1.222 122.384 121.300 -0.230 0.000 2.671 122 W HA 0.470 5.130 4.660 -0.000 0.000 0.360 122 W C -2.189 174.284 176.519 -0.077 0.000 1.128 122 W CA -2.800 54.407 57.345 -0.230 0.000 1.184 122 W CB -0.258 29.099 29.460 -0.172 0.000 1.415 122 W HN -0.081 nan 8.180 nan 0.000 0.604 123 P HA 0.395 nan 4.420 nan 0.000 0.287 123 P C -0.808 176.594 177.300 0.170 0.000 1.270 123 P CA -0.386 62.793 63.100 0.132 0.000 0.844 123 P CB 1.512 33.261 31.700 0.082 0.000 1.068 124 A N 3.102 126.016 122.820 0.156 0.000 2.444 124 A HA 0.243 4.563 4.320 -0.000 0.000 0.287 124 A C 0.479 178.156 177.584 0.156 0.000 1.195 124 A CA -0.381 51.780 52.037 0.208 0.000 0.858 124 A CB -0.765 18.338 19.000 0.172 0.000 1.117 124 A HN 0.382 nan 8.150 nan 0.000 0.521 125 V N 7.146 127.169 119.914 0.182 0.000 2.420 125 V HA 0.008 4.128 4.120 -0.000 0.000 0.274 125 V C -0.754 175.349 176.094 0.014 0.000 1.003 125 V CA -0.379 61.914 62.300 -0.013 0.000 1.092 125 V CB 0.096 31.776 31.823 -0.239 0.000 1.002 125 V HN 0.903 nan 8.190 nan 0.000 0.473 126 P HA -0.269 nan 4.420 nan 0.000 0.225 126 P C 1.012 178.345 177.300 0.054 0.000 1.154 126 P CA 1.935 65.048 63.100 0.021 0.000 0.885 126 P CB 0.153 31.846 31.700 -0.012 0.000 0.785 127 M N -4.107 115.481 119.600 -0.021 0.000 2.549 127 M HA 0.128 4.608 4.480 -0.000 0.000 0.273 127 M C 0.799 177.341 176.300 0.404 0.000 1.213 127 M CA 0.157 55.515 55.300 0.098 0.000 0.976 127 M CB 0.077 32.694 32.600 0.029 0.000 1.457 127 M HN 0.002 nan 8.290 nan 0.000 0.485 128 W N -0.584 120.799 121.300 0.139 0.000 4.654 128 W HA 0.396 5.056 4.660 -0.000 0.000 0.196 128 W C 2.260 178.902 176.519 0.204 0.000 0.957 128 W CA 0.283 57.725 57.345 0.162 0.000 2.022 128 W CB -1.188 28.381 29.460 0.182 0.000 0.791 128 W HN 0.110 nan 8.180 nan 0.000 0.953 129 A N 1.360 124.462 122.820 0.470 0.000 1.986 129 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 129 A C -0.339 177.440 177.584 0.324 0.000 1.171 129 A CA 2.235 54.498 52.037 0.376 0.000 0.640 129 A CB -1.900 17.282 19.000 0.304 0.000 0.811 129 A HN 0.154 nan 8.150 nan 0.000 0.451 130 P HA -0.125 nan 4.420 nan 0.000 0.218 130 P C 1.219 178.661 177.300 0.236 0.000 1.149 130 P CA 1.303 64.529 63.100 0.211 0.000 0.817 130 P CB -0.018 31.783 31.700 0.168 0.000 0.785 131 K N -1.312 119.269 120.400 0.302 0.000 2.032 131 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 131 K C 1.952 178.768 176.600 0.359 0.000 1.048 131 K CA 1.333 57.846 56.287 0.376 0.000 0.927 131 K CB -0.861 31.833 32.500 0.323 0.000 0.712 131 K HN 0.071 nan 8.250 nan 0.000 0.441 132 F N 2.350 122.427 119.950 0.212 0.000 2.192 132 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 132 F C 2.073 177.929 175.800 0.094 0.000 1.079 132 F CA 1.504 59.601 58.000 0.161 0.000 1.303 132 F CB -0.404 38.710 39.000 0.189 0.000 1.024 132 F HN -0.027 nan 8.300 nan 0.000 0.494 133 T N -0.534 114.047 114.554 0.046 0.000 2.777 133 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 133 T C 2.199 176.826 174.700 -0.121 0.000 1.040 133 T CA 1.525 63.593 62.100 -0.053 0.000 1.141 133 T CB -0.531 68.362 68.868 0.042 0.000 0.868 133 T HN 0.107 nan 8.240 nan 0.000 0.444 134 V N 1.432 121.292 119.914 -0.090 0.000 2.515 134 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 134 V C 2.478 178.389 176.094 -0.306 0.000 1.058 134 V CA 1.654 63.841 62.300 -0.188 0.000 1.064 134 V CB -0.523 31.159 31.823 -0.236 0.000 0.675 134 V HN 0.565 nan 8.190 nan 0.000 0.461 135 E N 0.909 120.912 120.200 -0.329 0.000 2.051 135 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 135 E C 1.955 178.262 176.600 -0.488 0.000 0.991 135 E CA 1.985 58.127 56.400 -0.430 0.000 0.799 135 E CB -0.240 29.133 29.700 -0.545 0.000 0.748 135 E HN 0.755 nan 8.360 nan 0.000 0.449 136 N N -1.002 117.390 118.700 -0.513 0.000 2.289 136 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 136 N C 1.638 177.033 175.510 -0.191 0.000 1.016 136 N CA 1.007 53.828 53.050 -0.382 0.000 0.872 136 N CB -0.176 38.077 38.487 -0.390 0.000 0.973 136 N HN 0.258 nan 8.380 nan 0.000 0.433 137 Y N 1.207 121.360 120.300 -0.246 0.000 2.220 137 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 137 Y C 2.113 177.915 175.900 -0.164 0.000 1.129 137 Y CA 0.880 58.873 58.100 -0.177 0.000 1.161 137 Y CB -0.173 38.188 38.460 -0.165 0.000 0.997 137 Y HN -0.184 nan 8.280 nan 0.000 0.522 138 V N 1.322 121.192 119.914 -0.074 0.000 2.343 138 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 138 V C 2.346 178.388 176.094 -0.087 0.000 1.051 138 V CA 2.264 64.501 62.300 -0.106 0.000 1.036 138 V CB -0.554 31.308 31.823 0.064 0.000 0.654 138 V HN 0.392 nan 8.190 nan 0.000 0.451 139 R N -0.243 120.235 120.500 -0.037 0.000 2.120 139 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 139 R C 2.316 178.549 176.300 -0.111 0.000 1.123 139 R CA 1.634 57.721 56.100 -0.022 0.000 0.975 139 R CB -0.419 29.840 30.300 -0.069 0.000 0.866 139 R HN 0.617 nan 8.270 nan 0.000 0.446 140 Q N 1.156 120.834 119.800 -0.204 0.000 2.084 140 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 140 Q C 2.002 177.836 176.000 -0.276 0.000 0.978 140 Q CA 1.117 56.773 55.803 -0.244 0.000 0.844 140 Q CB 0.034 28.580 28.738 -0.320 0.000 0.898 140 Q HN 0.336 nan 8.270 nan 0.000 0.426 141 L N -0.548 120.453 121.223 -0.371 0.000 2.465 141 L HA 0.025 4.365 4.340 -0.000 0.000 0.224 141 L C 1.252 178.015 176.870 -0.179 0.000 1.145 141 L CA 0.656 55.311 54.840 -0.308 0.000 0.834 141 L CB -0.291 41.554 42.059 -0.358 0.000 0.944 141 L HN 0.642 nan 8.230 nan 0.000 0.451 142 G N 0.521 109.241 108.800 -0.133 0.000 2.143 142 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 142 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 142 G C 0.222 175.096 174.900 -0.043 0.000 0.991 142 G CA -0.217 44.843 45.100 -0.067 0.000 0.689 142 G HN 0.247 nan 8.290 nan 0.000 0.522 143 L N 2.129 123.309 121.223 -0.072 0.000 2.462 143 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 143 L C -1.120 175.780 176.870 0.050 0.000 1.166 143 L CA -1.593 53.217 54.840 -0.049 0.000 0.880 143 L CB 0.485 42.432 42.059 -0.187 0.000 1.142 143 L HN 0.017 nan 8.230 nan 0.000 0.473 144 P HA -0.003 nan 4.420 nan 0.000 0.259 144 P C -0.769 176.675 177.300 0.241 0.000 1.211 144 P CA 0.120 63.300 63.100 0.134 0.000 0.810 144 P CB 0.397 32.161 31.700 0.107 0.000 0.815 145 S N 2.291 118.126 115.700 0.225 0.000 2.661 145 S HA 0.816 5.286 4.470 -0.000 0.000 0.285 145 S C -0.618 174.041 174.600 0.098 0.000 1.138 145 S CA -0.650 57.654 58.200 0.173 0.000 0.855 145 S CB 1.855 65.052 63.200 -0.004 0.000 1.136 145 S HN 0.293 nan 8.310 nan 0.000 0.484 146 T N 1.363 115.792 114.554 -0.208 0.000 2.993 146 T HA 0.584 4.934 4.350 -0.000 0.000 0.312 146 T C -1.802 172.577 174.700 -0.534 0.000 1.115 146 T CA -0.378 61.651 62.100 -0.118 0.000 1.027 146 T CB 0.646 69.588 68.868 0.124 0.000 1.116 146 T HN 0.498 nan 8.240 nan 0.000 0.464 147 F N 2.345 122.463 119.950 0.281 0.000 2.449 147 F HA 0.577 5.104 4.527 -0.000 0.000 0.342 147 F C 0.400 176.340 175.800 0.234 0.000 1.127 147 F CA -1.095 57.068 58.000 0.271 0.000 0.975 147 F CB 1.368 40.583 39.000 0.357 0.000 1.146 147 F HN 0.340 nan 8.300 nan 0.000 0.444 148 V N 0.615 120.634 119.914 0.174 0.000 2.612 148 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 148 V C -1.279 174.840 176.094 0.041 0.000 1.046 148 V CA -1.031 61.336 62.300 0.112 0.000 0.946 148 V CB 1.395 33.194 31.823 -0.040 0.000 1.003 148 V HN 0.655 nan 8.190 nan 0.000 0.459 149 Y N 2.568 122.819 120.300 -0.082 0.000 2.376 149 Y HA 0.734 5.284 4.550 -0.000 0.000 0.326 149 Y C 0.738 176.635 175.900 -0.004 0.000 0.970 149 Y CA -0.395 57.649 58.100 -0.094 0.000 1.248 149 Y CB 1.665 39.873 38.460 -0.420 0.000 1.117 149 Y HN 1.057 nan 8.280 nan 0.000 0.476 150 A N 2.404 125.343 122.820 0.199 0.000 2.366 150 A HA 0.629 4.949 4.320 -0.000 0.000 0.249 150 A C 0.744 178.506 177.584 0.297 0.000 1.084 150 A CA 0.305 52.469 52.037 0.212 0.000 0.794 150 A CB 0.065 19.177 19.000 0.186 0.000 1.034 150 A HN 0.831 nan 8.150 nan 0.000 0.491 151 G N -0.653 108.223 108.800 0.127 0.000 2.557 151 G HA2 0.519 4.479 3.960 -0.000 0.000 0.302 151 G HA3 0.519 4.479 3.960 -0.000 0.000 0.302 151 G C -0.242 174.457 174.900 -0.334 0.000 1.311 151 G CA -0.963 44.037 45.100 -0.167 0.000 1.030 151 G HN 0.723 nan 8.290 nan 0.000 0.509 152 I N 0.925 121.052 120.570 -0.738 0.000 2.517 152 I HA 0.040 4.210 4.170 -0.000 0.000 0.285 152 I C -0.341 175.643 176.117 -0.222 0.000 1.106 152 I CA -0.458 60.416 61.300 -0.709 0.000 1.402 152 I CB 0.276 37.520 38.000 -1.260 0.000 1.399 152 I HN 0.229 nan 8.210 nan 0.000 0.535 153 Y N 6.241 126.412 120.300 -0.216 0.000 2.717 153 Y HA -0.050 4.500 4.550 -0.000 0.000 0.330 153 Y C 1.591 177.412 175.900 -0.131 0.000 1.217 153 Y CA -0.273 57.755 58.100 -0.120 0.000 1.506 153 Y CB -0.343 38.053 38.460 -0.106 0.000 1.268 153 Y HN 0.525 nan 8.280 nan 0.000 0.561 154 N N 2.338 121.048 118.700 0.017 0.000 2.205 154 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 154 N C 1.062 176.267 175.510 -0.509 0.000 1.015 154 N CA 1.337 54.209 53.050 -0.296 0.000 0.862 154 N CB -0.211 37.882 38.487 -0.657 0.000 0.986 154 N HN 0.690 nan 8.380 nan 0.000 0.429 155 N N 0.457 118.943 118.700 -0.357 0.000 2.421 155 N HA 0.004 4.744 4.740 -0.000 0.000 0.201 155 N C 0.389 176.000 175.510 0.169 0.000 1.198 155 N CA 0.092 53.139 53.050 -0.004 0.000 0.838 155 N CB -0.247 38.332 38.487 0.154 0.000 1.011 155 N HN 0.117 nan 8.380 nan 0.000 0.463 156 N N 0.349 119.056 118.700 0.012 0.000 2.409 156 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 156 N C -0.331 175.230 175.510 0.084 0.000 1.032 156 N CA 0.250 53.284 53.050 -0.026 0.000 0.898 156 N CB -0.098 38.073 38.487 -0.527 0.000 0.971 156 N HN 0.158 nan 8.380 nan 0.000 0.441 157 F N 0.860 120.907 119.950 0.161 0.000 2.529 157 F HA 0.138 4.665 4.527 -0.000 0.000 0.365 157 F C 1.216 177.338 175.800 0.536 0.000 1.102 157 F CA 0.434 58.586 58.000 0.253 0.000 1.271 157 F CB 0.886 39.928 39.000 0.070 0.000 1.120 157 F HN -0.285 nan 8.300 nan 0.000 0.579 158 T N 0.299 115.273 114.554 0.701 0.000 2.893 158 T HA 0.270 4.620 4.350 -0.000 0.000 0.337 158 T C 0.306 175.257 174.700 0.419 0.000 1.587 158 T CA -0.155 62.250 62.100 0.508 0.000 1.066 158 T CB 0.917 69.978 68.868 0.322 0.000 1.414 158 T HN 0.568 nan 8.240 nan 0.000 0.488 159 S N 2.801 118.700 115.700 0.332 0.000 2.558 159 S HA 0.306 4.776 4.470 -0.000 0.000 0.217 159 S C 0.903 175.599 174.600 0.160 0.000 0.975 159 S CA -0.306 58.064 58.200 0.284 0.000 0.912 159 S CB -0.560 62.822 63.200 0.303 0.000 0.776 159 S HN 0.613 nan 8.310 nan 0.000 0.526 160 L N 2.463 123.731 121.223 0.075 0.000 2.473 160 L HA 0.236 4.576 4.340 -0.000 0.000 0.268 160 L C -1.344 175.471 176.870 -0.090 0.000 1.215 160 L CA -1.826 52.950 54.840 -0.107 0.000 0.823 160 L CB 0.092 41.920 42.059 -0.384 0.000 1.099 160 L HN 0.030 nan 8.230 nan 0.000 0.483 161 P HA -0.132 nan 4.420 nan 0.000 0.288 161 P C -0.468 176.952 177.300 0.201 0.000 1.448 161 P CA 0.698 63.820 63.100 0.037 0.000 0.764 161 P CB -0.428 31.295 31.700 0.038 0.000 1.472 162 Y N 0.933 121.326 120.300 0.156 0.000 2.319 162 Y HA 0.232 4.782 4.550 -0.000 0.000 0.328 162 Y C -1.349 174.647 175.900 0.161 0.000 1.133 162 Y CA -3.268 54.934 58.100 0.169 0.000 1.265 162 Y CB 0.079 38.655 38.460 0.192 0.000 1.218 162 Y HN -0.046 nan 8.280 nan 0.000 0.508 163 P HA -0.156 nan 4.420 nan 0.000 0.266 163 P C 0.409 177.723 177.300 0.023 0.000 1.186 163 P CA 0.467 63.637 63.100 0.115 0.000 0.767 163 P CB 0.527 32.235 31.700 0.013 0.000 0.820 164 L N 2.105 123.261 121.223 -0.111 0.000 5.036 164 L HA -0.273 4.067 4.340 -0.000 0.000 0.395 164 L C 0.193 176.830 176.870 -0.388 0.000 0.792 164 L CA 2.080 56.706 54.840 -0.356 0.000 2.205 164 L CB -1.623 40.011 42.059 -0.708 0.000 1.065 164 L HN 0.391 nan 8.230 nan 0.000 0.632 165 F N 0.783 120.856 119.950 0.204 0.000 2.831 165 F HA 0.475 5.002 4.527 -0.000 0.000 0.355 165 F C 0.881 176.667 175.800 -0.024 0.000 1.341 165 F CA -0.226 57.686 58.000 -0.147 0.000 1.201 165 F CB 0.044 38.734 39.000 -0.516 0.000 1.058 165 F HN 0.206 nan 8.300 nan 0.000 0.514 166 Q N 1.692 121.673 119.800 0.301 0.000 2.296 166 Q HA 0.390 4.730 4.340 -0.000 0.000 0.257 166 Q C -0.279 175.902 176.000 0.301 0.000 0.942 166 Q CA -0.787 55.204 55.803 0.313 0.000 0.939 166 Q CB 1.194 30.091 28.738 0.266 0.000 1.198 166 Q HN 0.266 nan 8.270 nan 0.000 0.429 167 M N 4.680 124.434 119.600 0.257 0.000 3.117 167 M HA 0.179 4.659 4.480 -0.000 0.000 0.292 167 M C -0.791 175.629 176.300 0.201 0.000 1.357 167 M CA -0.266 55.021 55.300 -0.021 0.000 1.463 167 M CB 0.050 32.325 32.600 -0.542 0.000 1.105 167 M HN 0.605 nan 8.290 nan 0.000 0.553 168 E N 2.062 122.404 120.200 0.236 0.000 2.415 168 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 168 E C -1.158 175.601 176.600 0.264 0.000 0.995 168 E CA -0.200 56.339 56.400 0.231 0.000 0.915 168 E CB 0.585 30.359 29.700 0.123 0.000 0.951 168 E HN 0.631 nan 8.360 nan 0.000 0.449 169 L N 6.483 127.721 121.223 0.026 0.000 2.268 169 L HA 0.221 4.561 4.340 -0.000 0.000 0.289 169 L C -0.578 176.092 176.870 -0.333 0.000 1.064 169 L CA -0.317 54.189 54.840 -0.557 0.000 0.824 169 L CB 0.670 42.384 42.059 -0.576 0.000 1.202 169 L HN 0.652 nan 8.230 nan 0.000 0.433 170 M N 5.940 125.334 119.600 -0.344 0.000 2.157 170 M HA 0.263 4.743 4.480 -0.000 0.000 0.304 170 M C -1.174 175.021 176.300 -0.176 0.000 1.171 170 M CA -2.292 52.901 55.300 -0.179 0.000 1.157 170 M CB -0.550 31.970 32.600 -0.133 0.000 1.403 170 M HN 0.290 nan 8.290 nan 0.000 0.473 171 P HA -0.153 nan 4.420 nan 0.000 0.215 171 P C 0.215 177.465 177.300 -0.083 0.000 1.153 171 P CA 1.317 64.373 63.100 -0.073 0.000 0.853 171 P CB -0.097 31.579 31.700 -0.041 0.000 0.788 172 D N -0.990 119.358 120.400 -0.087 0.000 2.396 172 D HA 0.049 4.689 4.640 -0.000 0.000 0.255 172 D C 1.266 177.495 176.300 -0.118 0.000 1.224 172 D CA 0.504 54.458 54.000 -0.078 0.000 0.894 172 D CB -1.530 39.235 40.800 -0.058 0.000 0.939 172 D HN 0.215 nan 8.370 nan 0.000 0.506 173 G N -0.441 108.254 108.800 -0.177 0.000 2.212 173 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 173 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 173 G C 0.439 175.111 174.900 -0.381 0.000 1.002 173 G CA 0.945 45.889 45.100 -0.259 0.000 0.729 173 G HN 0.679 nan 8.290 nan 0.000 0.517 174 T N -1.064 113.284 114.554 -0.344 0.000 2.912 174 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 174 T C -0.405 174.019 174.700 -0.460 0.000 0.989 174 T CA -0.554 61.381 62.100 -0.275 0.000 0.995 174 T CB 0.625 69.427 68.868 -0.110 0.000 1.077 174 T HN 0.182 nan 8.240 nan 0.000 0.531 175 F N 1.156 121.047 119.950 -0.099 0.000 2.538 175 F HA 0.586 5.113 4.527 0.000 0.000 0.325 175 F C 0.525 176.258 175.800 -0.111 0.000 1.066 175 F CA -0.770 57.150 58.000 -0.132 0.000 0.946 175 F CB 2.060 40.950 39.000 -0.183 0.000 1.199 175 F HN 0.491 nan 8.300 nan 0.000 0.473 176 E N 1.372 121.635 120.200 0.106 0.000 2.290 176 E HA 0.110 4.460 4.350 -0.000 0.000 0.274 176 E C -2.033 174.504 176.600 -0.104 0.000 0.889 176 E CA -0.727 55.631 56.400 -0.070 0.000 0.760 176 E CB 2.539 32.112 29.700 -0.212 0.000 1.206 176 E HN 0.532 nan 8.360 nan 0.000 0.419 177 W N 5.176 126.312 121.300 -0.272 0.000 2.318 177 W HA 0.302 4.962 4.660 -0.000 0.000 0.315 177 W C -1.140 175.189 176.519 -0.316 0.000 1.033 177 W CA -0.635 56.631 57.345 -0.132 0.000 1.275 177 W CB 0.461 30.031 29.460 0.182 0.000 1.250 177 W HN 0.490 nan 8.180 nan 0.000 0.421 178 H N 4.771 123.805 119.070 -0.059 0.000 2.467 178 H HA 0.805 5.361 4.556 -0.000 0.000 0.326 178 H C -0.348 174.717 175.328 -0.439 0.000 1.094 178 H CA -0.329 55.482 56.048 -0.394 0.000 1.253 178 H CB 1.341 30.993 29.762 -0.184 0.000 1.439 178 H HN 0.499 nan 8.280 nan 0.000 0.479 179 A N 3.800 126.307 122.820 -0.520 0.000 2.610 179 A HA 0.431 4.751 4.320 -0.000 0.000 0.291 179 A C -2.366 175.025 177.584 -0.321 0.000 1.086 179 A CA -1.371 50.454 52.037 -0.353 0.000 0.677 179 A CB 1.329 20.170 19.000 -0.265 0.000 1.278 179 A HN 0.337 nan 8.150 nan 0.000 0.414 180 P HA 0.062 nan 4.420 nan 0.000 0.225 180 P C -0.011 177.155 177.300 -0.223 0.000 1.156 180 P CA 0.608 63.495 63.100 -0.355 0.000 0.787 180 P CB -0.111 31.334 31.700 -0.425 0.000 0.802 181 F N 1.008 120.988 119.950 0.050 0.000 2.607 181 F HA -0.020 4.507 4.527 -0.000 0.000 0.374 181 F C 1.439 177.292 175.800 0.087 0.000 1.104 181 F CA -0.421 57.623 58.000 0.073 0.000 1.296 181 F CB -0.658 38.346 39.000 0.007 0.000 1.085 181 F HN -0.069 nan 8.300 nan 0.000 0.584 182 D N 4.615 125.164 120.400 0.248 0.000 2.472 182 D HA -0.011 4.629 4.640 -0.000 0.000 0.237 182 D C -1.775 174.589 176.300 0.106 0.000 1.141 182 D CA -1.151 52.943 54.000 0.158 0.000 0.875 182 D CB 1.518 42.385 40.800 0.112 0.000 1.192 182 D HN 0.197 nan 8.370 nan 0.000 0.450 183 P HA -0.014 nan 4.420 nan 0.000 0.221 183 P C 0.267 177.537 177.300 -0.050 0.000 1.150 183 P CA 0.799 63.879 63.100 -0.032 0.000 0.800 183 P CB 0.371 32.188 31.700 0.193 0.000 0.787 184 D N -1.338 119.072 120.400 0.017 0.000 2.389 184 D HA 0.113 4.753 4.640 -0.000 0.000 0.206 184 D C 0.793 177.110 176.300 0.028 0.000 1.055 184 D CA 0.176 54.189 54.000 0.022 0.000 0.856 184 D CB 0.517 41.339 40.800 0.036 0.000 0.957 184 D HN 0.229 nan 8.370 nan 0.000 0.509 185 I N 4.021 124.612 120.570 0.035 0.000 2.371 185 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 185 I C -2.093 174.044 176.117 0.033 0.000 1.028 185 I CA -1.810 59.516 61.300 0.043 0.000 1.345 185 I CB 1.401 39.440 38.000 0.065 0.000 1.407 185 I HN -0.298 nan 8.210 nan 0.000 0.501 186 P HA 0.220 nan 4.420 nan 0.000 0.276 186 P C -1.139 176.134 177.300 -0.045 0.000 1.230 186 P CA -0.125 62.995 63.100 0.033 0.000 0.776 186 P CB 1.077 32.801 31.700 0.040 0.000 0.888 187 L N 5.331 126.479 121.223 -0.125 0.000 2.342 187 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 187 L C -2.115 174.344 176.870 -0.686 0.000 1.008 187 L CA -2.644 51.908 54.840 -0.480 0.000 0.818 187 L CB 2.347 43.930 42.059 -0.794 0.000 1.296 187 L HN 0.233 nan 8.230 nan 0.000 0.427 188 P HA 0.039 nan 4.420 nan 0.000 0.276 188 P C -1.531 175.254 177.300 -0.859 0.000 1.253 188 P CA -0.151 62.577 63.100 -0.620 0.000 0.766 188 P CB 0.179 31.578 31.700 -0.501 0.000 0.845 189 W N 4.327 125.480 121.300 -0.244 0.000 2.627 189 W HA 0.612 5.272 4.660 -0.000 0.000 0.339 189 W C -0.240 176.230 176.519 -0.082 0.000 1.058 189 W CA -0.713 56.516 57.345 -0.193 0.000 1.223 189 W CB 1.597 30.979 29.460 -0.131 0.000 1.389 189 W HN 0.196 nan 8.180 nan 0.000 0.541 190 L N 2.255 123.621 121.223 0.238 0.000 2.445 190 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 190 L C -1.211 175.801 176.870 0.237 0.000 0.974 190 L CA -0.455 54.550 54.840 0.276 0.000 0.822 190 L CB 2.068 44.284 42.059 0.261 0.000 1.339 190 L HN 0.328 nan 8.230 nan 0.000 0.409 191 D N 3.423 123.949 120.400 0.210 0.000 2.485 191 D HA 0.392 5.032 4.640 -0.000 0.000 0.221 191 D C 0.889 177.236 176.300 0.078 0.000 1.112 191 D CA 0.547 54.602 54.000 0.092 0.000 0.911 191 D CB 1.815 42.660 40.800 0.075 0.000 1.019 191 D HN 0.802 nan 8.370 nan 0.000 0.516 192 A N 4.164 126.933 122.820 -0.085 0.000 1.859 192 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 192 A C 1.872 179.396 177.584 -0.099 0.000 1.209 192 A CA 1.584 53.485 52.037 -0.226 0.000 0.639 192 A CB -0.353 18.142 19.000 -0.840 0.000 0.835 192 A HN 0.643 nan 8.150 nan 0.000 0.450 193 E N -2.007 118.150 120.200 -0.072 0.000 2.077 193 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 193 E C 2.139 178.766 176.600 0.045 0.000 0.989 193 E CA 1.123 57.518 56.400 -0.009 0.000 0.800 193 E CB -0.268 29.446 29.700 0.023 0.000 0.746 193 E HN 0.806 nan 8.360 nan 0.000 0.452 194 H N 0.670 119.747 119.070 0.010 0.000 2.403 194 H HA -0.029 4.527 4.556 -0.000 0.000 0.298 194 H C 0.916 176.278 175.328 0.057 0.000 1.059 194 H CA 1.224 57.300 56.048 0.046 0.000 1.363 194 H CB 0.515 30.328 29.762 0.086 0.000 1.410 194 H HN 0.109 nan 8.280 nan 0.000 0.528 195 D N -0.296 120.261 120.400 0.261 0.000 2.454 195 D HA 0.032 4.672 4.640 -0.000 0.000 0.214 195 D C 2.212 178.555 176.300 0.071 0.000 1.088 195 D CA 0.078 54.196 54.000 0.197 0.000 0.855 195 D CB 0.623 41.490 40.800 0.112 0.000 1.025 195 D HN 0.166 nan 8.370 nan 0.000 0.502 196 V N 1.485 121.420 119.914 0.035 0.000 2.358 196 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 196 V C 2.576 178.551 176.094 -0.199 0.000 1.047 196 V CA 2.213 64.487 62.300 -0.044 0.000 1.035 196 V CB -0.791 31.003 31.823 -0.048 0.000 0.658 196 V HN 0.224 nan 8.190 nan 0.000 0.452 197 G N 0.607 109.280 108.800 -0.212 0.000 2.480 197 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 197 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 197 G C -0.211 174.479 174.900 -0.350 0.000 1.200 197 G CA 1.217 46.161 45.100 -0.260 0.000 0.782 197 G HN 0.495 nan 8.290 nan 0.000 0.554 198 P HA -0.046 nan 4.420 nan 0.000 0.216 198 P C 2.136 179.119 177.300 -0.528 0.000 1.150 198 P CA 2.028 64.655 63.100 -0.789 0.000 0.837 198 P CB -0.105 30.524 31.700 -1.785 0.000 0.786 199 A N -0.659 121.956 122.820 -0.342 0.000 1.873 199 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 199 A C 2.207 179.633 177.584 -0.263 0.000 1.186 199 A CA 1.279 53.252 52.037 -0.106 0.000 0.616 199 A CB -1.603 17.466 19.000 0.114 0.000 0.823 199 A HN 0.084 nan 8.150 nan 0.000 0.442 200 L N -1.016 119.979 121.223 -0.380 0.000 2.079 200 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 200 L C 2.553 179.139 176.870 -0.473 0.000 1.081 200 L CA 0.993 55.482 54.840 -0.584 0.000 0.752 200 L CB -0.522 41.093 42.059 -0.741 0.000 0.896 200 L HN 0.399 nan 8.230 nan 0.000 0.433 201 L N -0.233 120.836 121.223 -0.256 0.000 2.046 201 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 201 L C 2.567 179.423 176.870 -0.024 0.000 1.077 201 L CA 1.673 56.469 54.840 -0.074 0.000 0.747 201 L CB -0.581 41.423 42.059 -0.092 0.000 0.896 201 L HN 0.209 nan 8.230 nan 0.000 0.432 202 Q N -0.271 119.484 119.800 -0.076 0.000 2.119 202 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 202 Q C 2.149 178.167 176.000 0.030 0.000 0.972 202 Q CA 1.819 57.633 55.803 0.018 0.000 0.847 202 Q CB -0.320 28.446 28.738 0.048 0.000 0.903 202 Q HN 0.619 nan 8.270 nan 0.000 0.433 203 I N -0.707 119.754 120.570 -0.182 0.000 2.179 203 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 203 I C 1.840 177.982 176.117 0.042 0.000 1.088 203 I CA 1.148 62.269 61.300 -0.298 0.000 1.357 203 I CB -0.355 37.227 38.000 -0.696 0.000 1.051 203 I HN 0.164 nan 8.210 nan 0.000 0.409 204 F N 0.924 120.868 119.950 -0.010 0.000 2.171 204 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 204 F C 2.677 178.584 175.800 0.179 0.000 1.090 204 F CA 1.098 59.152 58.000 0.089 0.000 1.293 204 F CB -0.139 38.821 39.000 -0.067 0.000 1.013 204 F HN -0.040 nan 8.300 nan 0.000 0.486 205 K N 0.383 120.971 120.400 0.314 0.000 2.057 205 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 205 K C 1.462 178.207 176.600 0.241 0.000 1.050 205 K CA 1.639 58.072 56.287 0.243 0.000 0.935 205 K CB -0.095 32.515 32.500 0.182 0.000 0.715 205 K HN 0.058 nan 8.250 nan 0.000 0.439 206 D N -0.000 120.581 120.400 0.302 0.000 2.218 206 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 206 D C 0.873 177.318 176.300 0.241 0.000 0.976 206 D CA 1.294 55.477 54.000 0.305 0.000 0.853 206 D CB -0.029 41.123 40.800 0.587 0.000 0.939 206 D HN 0.495 nan 8.370 nan 0.000 0.481 207 G N -0.209 108.796 108.800 0.343 0.000 2.756 207 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.678 207 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.678 207 G C -2.166 172.707 174.900 -0.046 0.000 1.349 207 G CA -0.381 44.836 45.100 0.194 0.000 0.847 207 G HN -0.046 nan 8.290 nan 0.000 0.548 208 P HA -0.061 nan 4.420 nan 0.000 0.217 208 P C 2.069 179.269 177.300 -0.167 0.000 1.151 208 P CA 1.977 64.789 63.100 -0.480 0.000 0.828 208 P CB 0.027 31.549 31.700 -0.297 0.000 0.788 209 Q N 0.741 120.473 119.800 -0.114 0.000 2.096 209 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 209 Q C 1.947 177.857 176.000 -0.151 0.000 0.982 209 Q CA 1.755 57.504 55.803 -0.090 0.000 0.850 209 Q CB -1.083 27.613 28.738 -0.070 0.000 0.901 209 Q HN 0.292 nan 8.270 nan 0.000 0.422 210 K N -0.611 119.634 120.400 -0.259 0.000 2.243 210 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 210 K C 0.718 176.769 176.600 -0.916 0.000 1.051 210 K CA 0.703 56.636 56.287 -0.591 0.000 0.970 210 K CB 0.187 32.228 32.500 -0.765 0.000 0.755 210 K HN 0.278 nan 8.250 nan 0.000 0.465 211 W N 0.802 121.996 121.300 -0.177 0.000 2.714 211 W HA 0.266 4.926 4.660 0.000 0.000 0.353 211 W C 0.085 176.664 176.519 0.099 0.000 0.999 211 W CA -1.018 56.179 57.345 -0.246 0.000 1.629 211 W CB 0.234 29.656 29.460 -0.063 0.000 1.106 211 W HN -0.115 nan 8.180 nan 0.000 0.545 212 N N 1.219 120.073 118.700 0.257 0.000 2.356 212 N HA 0.068 4.808 4.740 -0.000 0.000 0.252 212 N C 1.316 177.060 175.510 0.390 0.000 1.241 212 N CA 2.027 55.238 53.050 0.268 0.000 0.861 212 N CB 0.911 39.478 38.487 0.133 0.000 1.075 212 N HN 0.356 nan 8.380 nan 0.000 0.461 213 G N 1.871 110.904 108.800 0.388 0.000 2.196 213 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.268 213 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.268 213 G C 0.196 175.350 174.900 0.423 0.000 0.975 213 G CA 0.400 45.737 45.100 0.395 0.000 0.648 213 G HN 0.823 nan 8.290 nan 0.000 0.538 214 H N 0.511 119.809 119.070 0.380 0.000 2.562 214 H HA 0.386 4.942 4.556 -0.000 0.000 0.352 214 H C 0.575 176.174 175.328 0.451 0.000 1.125 214 H CA -0.097 56.184 56.048 0.389 0.000 1.379 214 H CB 0.623 30.690 29.762 0.508 0.000 1.464 214 H HN 0.160 nan 8.280 nan 0.000 0.563 215 R N 2.874 123.654 120.500 0.467 0.000 2.445 215 R HA 0.475 4.815 4.340 -0.000 0.000 0.308 215 R C -0.517 176.072 176.300 0.481 0.000 0.961 215 R CA -0.661 55.742 56.100 0.505 0.000 0.862 215 R CB 1.520 31.973 30.300 0.255 0.000 1.144 215 R HN 0.509 nan 8.270 nan 0.000 0.447 216 I N 1.469 122.288 120.570 0.415 0.000 2.499 216 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 216 I C -0.137 175.924 176.117 -0.093 0.000 1.048 216 I CA -0.966 60.428 61.300 0.157 0.000 1.062 216 I CB 2.201 40.152 38.000 -0.082 0.000 1.238 216 I HN 0.586 nan 8.210 nan 0.000 0.426 217 A N 6.501 129.002 122.820 -0.531 0.000 2.350 217 A HA 0.393 4.713 4.320 -0.000 0.000 0.293 217 A C -0.241 177.047 177.584 -0.493 0.000 1.231 217 A CA -0.280 51.217 52.037 -0.899 0.000 0.883 217 A CB 0.122 18.194 19.000 -1.548 0.000 1.133 217 A HN 0.615 nan 8.150 nan 0.000 0.533 218 L N 3.763 124.808 121.223 -0.297 0.000 2.437 218 L HA 0.284 4.624 4.340 -0.000 0.000 0.243 218 L C 0.627 177.348 176.870 -0.248 0.000 1.346 218 L CA 0.860 55.543 54.840 -0.262 0.000 1.233 218 L CB -0.448 41.568 42.059 -0.071 0.000 1.436 218 L HN 0.677 nan 8.230 nan 0.000 0.416 219 T N -0.006 114.274 114.554 -0.457 0.000 2.928 219 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 219 T C 0.406 174.738 174.700 -0.614 0.000 1.000 219 T CA -0.314 61.586 62.100 -0.332 0.000 0.989 219 T CB 0.513 69.292 68.868 -0.148 0.000 1.005 219 T HN 0.172 nan 8.240 nan 0.000 0.442 220 F N 2.577 122.355 119.950 -0.286 0.000 2.695 220 F HA 0.384 4.911 4.527 -0.000 0.000 0.303 220 F C 1.126 176.427 175.800 -0.833 0.000 1.091 220 F CA -0.443 57.152 58.000 -0.675 0.000 1.300 220 F CB 0.605 39.124 39.000 -0.802 0.000 1.071 220 F HN 0.727 nan 8.300 nan 0.000 0.578 221 E N -0.609 119.431 120.200 -0.266 0.000 2.431 221 E HA 0.341 4.691 4.350 -0.000 0.000 0.287 221 E C -1.297 175.326 176.600 0.037 0.000 1.032 221 E CA -0.932 55.372 56.400 -0.160 0.000 0.839 221 E CB 1.450 31.083 29.700 -0.112 0.000 1.218 221 E HN -0.048 nan 8.360 nan 0.000 0.424 222 T N 1.361 115.948 114.554 0.055 0.000 2.792 222 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 222 T C -0.257 174.558 174.700 0.192 0.000 0.990 222 T CA -0.711 61.459 62.100 0.117 0.000 0.960 222 T CB 0.576 69.450 68.868 0.010 0.000 0.939 222 T HN 0.443 nan 8.240 nan 0.000 0.439 223 L N 2.369 123.818 121.223 0.376 0.000 2.409 223 L HA 0.671 5.011 4.340 -0.000 0.000 0.262 223 L C 0.417 177.482 176.870 0.325 0.000 0.992 223 L CA -1.246 53.759 54.840 0.276 0.000 0.817 223 L CB 2.568 44.703 42.059 0.126 0.000 1.350 223 L HN 0.900 nan 8.230 nan 0.000 0.411 224 S N 0.351 116.145 115.700 0.156 0.000 2.610 224 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 224 S C -2.083 172.559 174.600 0.070 0.000 1.274 224 S CA -1.140 57.113 58.200 0.089 0.000 1.023 224 S CB 1.502 64.718 63.200 0.026 0.000 0.962 224 S HN 0.409 nan 8.310 nan 0.000 0.523 225 P HA -0.171 nan 4.420 nan 0.000 0.217 225 P C 1.542 178.712 177.300 -0.216 0.000 1.158 225 P CA 1.046 63.940 63.100 -0.343 0.000 0.887 225 P CB -0.167 30.532 31.700 -1.668 0.000 0.792 226 V N -0.457 119.335 119.914 -0.204 0.000 2.332 226 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 226 V C 2.442 178.551 176.094 0.025 0.000 1.055 226 V CA 1.958 64.247 62.300 -0.018 0.000 1.038 226 V CB -1.349 30.482 31.823 0.014 0.000 0.651 226 V HN 0.232 nan 8.190 nan 0.000 0.450 227 Q N -0.564 119.247 119.800 0.018 0.000 2.119 227 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 227 Q C 2.354 178.349 176.000 -0.008 0.000 0.972 227 Q CA 1.562 57.374 55.803 0.015 0.000 0.847 227 Q CB -0.347 28.404 28.738 0.022 0.000 0.903 227 Q HN 0.561 nan 8.270 nan 0.000 0.433 228 V N 0.564 120.472 119.914 -0.009 0.000 2.287 228 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 228 V C 2.349 178.442 176.094 -0.000 0.000 1.053 228 V CA 1.687 63.924 62.300 -0.105 0.000 1.027 228 V CB -0.659 31.088 31.823 -0.126 0.000 0.646 228 V HN 0.515 nan 8.190 nan 0.000 0.447 229 C N 0.186 119.510 119.300 0.040 0.000 2.440 229 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 229 C C 3.108 178.130 174.990 0.054 0.000 1.295 229 C CA 0.554 59.589 59.018 0.028 0.000 1.738 229 C CB -1.368 26.442 27.740 0.116 0.000 1.987 229 C HN 0.637 nan 8.230 nan 0.000 0.492 230 A N 0.587 123.431 122.820 0.041 0.000 1.978 230 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 230 A C 2.329 179.913 177.584 0.001 0.000 1.170 230 A CA 2.094 54.146 52.037 0.024 0.000 0.636 230 A CB -0.736 18.274 19.000 0.017 0.000 0.810 230 A HN 0.578 nan 8.150 nan 0.000 0.448 231 A N -1.024 121.786 122.820 -0.017 0.000 1.873 231 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 231 A C 1.909 179.400 177.584 -0.156 0.000 1.186 231 A CA 1.471 53.447 52.037 -0.102 0.000 0.616 231 A CB -0.750 18.147 19.000 -0.172 0.000 0.823 231 A HN 0.441 nan 8.150 nan 0.000 0.442 232 F N 0.208 119.985 119.950 -0.288 0.000 2.216 232 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 232 F C 2.934 178.612 175.800 -0.205 0.000 1.085 232 F CA 1.411 59.205 58.000 -0.343 0.000 1.326 232 F CB -0.497 38.173 39.000 -0.550 0.000 1.027 232 F HN 0.253 nan 8.300 nan 0.000 0.497 233 S N -0.380 115.351 115.700 0.053 0.000 2.383 233 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 233 S C 2.454 177.062 174.600 0.014 0.000 1.026 233 S CA 0.908 59.136 58.200 0.046 0.000 0.981 233 S CB -0.138 63.090 63.200 0.047 0.000 0.818 233 S HN 0.149 nan 8.310 nan 0.000 0.472 234 R N 0.636 121.124 120.500 -0.021 0.000 2.090 234 R HA 0.139 4.479 4.340 -0.000 0.000 0.228 234 R C 2.322 178.590 176.300 -0.054 0.000 1.110 234 R CA 1.311 57.390 56.100 -0.035 0.000 0.973 234 R CB -0.911 29.358 30.300 -0.051 0.000 0.869 234 R HN 0.489 nan 8.270 nan 0.000 0.440 235 A N 0.071 122.831 122.820 -0.101 0.000 1.930 235 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 235 A C 2.026 179.579 177.584 -0.052 0.000 1.176 235 A CA 0.685 52.649 52.037 -0.121 0.000 0.632 235 A CB -0.077 18.773 19.000 -0.249 0.000 0.819 235 A HN 0.252 nan 8.150 nan 0.000 0.445 236 L N -1.152 120.067 121.223 -0.008 0.000 2.640 236 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 236 L C 1.080 178.019 176.870 0.114 0.000 1.123 236 L CA 0.516 55.416 54.840 0.098 0.000 0.900 236 L CB -0.208 41.952 42.059 0.167 0.000 1.146 236 L HN 0.676 nan 8.230 nan 0.000 0.484 237 N N 0.424 119.164 118.700 0.066 0.000 2.863 237 N HA -0.202 4.538 4.740 -0.000 0.000 0.245 237 N C 0.211 175.770 175.510 0.082 0.000 1.001 237 N CA 0.297 53.384 53.050 0.062 0.000 0.901 237 N CB -0.079 38.443 38.487 0.059 0.000 1.124 237 N HN 0.356 nan 8.380 nan 0.000 0.582 238 R N 0.652 121.223 120.500 0.118 0.000 2.700 238 R HA 0.374 4.714 4.340 -0.000 0.000 0.253 238 R C 0.212 176.576 176.300 0.106 0.000 1.091 238 R CA -0.710 55.464 56.100 0.124 0.000 1.104 238 R CB 0.694 31.112 30.300 0.196 0.000 1.202 238 R HN 0.127 nan 8.270 nan 0.000 0.532 239 R N 1.178 121.728 120.500 0.083 0.000 2.216 239 R HA 0.239 4.579 4.340 -0.000 0.000 0.332 239 R C -1.159 175.199 176.300 0.097 0.000 1.056 239 R CA -0.182 55.959 56.100 0.068 0.000 0.901 239 R CB 0.574 30.897 30.300 0.039 0.000 1.039 239 R HN 0.275 nan 8.270 nan 0.000 0.456 240 V N 4.212 124.183 119.914 0.095 0.000 2.495 240 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 240 V C -0.323 175.821 176.094 0.083 0.000 1.031 240 V CA -0.549 61.811 62.300 0.099 0.000 0.871 240 V CB 2.172 34.029 31.823 0.057 0.000 0.988 240 V HN 0.852 nan 8.190 nan 0.000 0.432 241 T N 3.904 118.511 114.554 0.087 0.000 2.876 241 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 241 T C -1.293 173.487 174.700 0.133 0.000 1.014 241 T CA -0.397 61.762 62.100 0.098 0.000 0.986 241 T CB 1.510 70.415 68.868 0.063 0.000 1.021 241 T HN 0.506 nan 8.240 nan 0.000 0.458 242 Y N 2.392 122.710 120.300 0.030 0.000 2.334 242 Y HA 0.620 5.170 4.550 -0.000 0.000 0.328 242 Y C -0.938 174.957 175.900 -0.008 0.000 1.130 242 Y CA -0.864 57.237 58.100 0.001 0.000 1.163 242 Y CB 0.966 39.420 38.460 -0.010 0.000 1.207 242 Y HN 0.391 nan 8.280 nan 0.000 0.471 243 V N 6.573 126.019 119.914 -0.780 0.000 2.447 243 V HA 0.210 4.330 4.120 -0.000 0.000 0.292 243 V C -0.665 175.006 176.094 -0.705 0.000 1.021 243 V CA -1.009 61.032 62.300 -0.432 0.000 0.850 243 V CB 1.335 33.222 31.823 0.106 0.000 1.005 243 V HN 0.768 nan 8.190 nan 0.000 0.426 244 Q N 3.982 123.508 119.800 -0.457 0.000 2.293 244 Q HA 0.520 4.860 4.340 -0.000 0.000 0.263 244 Q C -0.576 175.298 176.000 -0.210 0.000 1.002 244 Q CA -0.289 55.340 55.803 -0.290 0.000 0.910 244 Q CB 1.409 30.130 28.738 -0.030 0.000 1.185 244 Q HN 0.804 nan 8.270 nan 0.000 0.401 245 V N 2.324 122.103 119.914 -0.224 0.000 2.628 245 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 245 V C -2.353 173.643 176.094 -0.163 0.000 1.045 245 V CA -2.116 60.073 62.300 -0.186 0.000 0.905 245 V CB 1.398 33.100 31.823 -0.202 0.000 0.997 245 V HN 0.714 nan 8.190 nan 0.000 0.436 246 P HA -0.039 nan 4.420 nan 0.000 0.215 246 P C 0.192 177.410 177.300 -0.136 0.000 1.153 246 P CA 1.447 64.474 63.100 -0.121 0.000 0.853 246 P CB 0.187 31.827 31.700 -0.101 0.000 0.788 247 K N -0.898 119.419 120.400 -0.139 0.000 2.281 247 K HA 0.426 4.746 4.320 -0.000 0.000 0.242 247 K C -0.766 175.738 176.600 -0.159 0.000 0.971 247 K CA -1.098 55.104 56.287 -0.142 0.000 0.834 247 K CB 2.303 34.734 32.500 -0.115 0.000 1.181 247 K HN -0.340 nan 8.250 nan 0.000 0.435 248 V N 2.336 122.147 119.914 -0.171 0.000 2.488 248 V HA 0.030 4.150 4.120 -0.000 0.000 0.277 248 V C 0.170 176.189 176.094 -0.124 0.000 1.046 248 V CA -0.267 61.927 62.300 -0.176 0.000 0.986 248 V CB 0.423 32.110 31.823 -0.227 0.000 0.989 248 V HN 0.630 nan 8.190 nan 0.000 0.475 249 E N 5.228 125.379 120.200 -0.082 0.000 2.220 249 E HA 0.155 4.505 4.350 -0.000 0.000 0.272 249 E C -0.423 176.166 176.600 -0.018 0.000 1.099 249 E CA -0.258 56.118 56.400 -0.041 0.000 0.907 249 E CB 0.545 30.245 29.700 0.001 0.000 1.022 249 E HN 0.417 nan 8.360 nan 0.000 0.428 250 I N 4.246 124.800 120.570 -0.026 0.000 2.261 250 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 250 I C 0.948 177.085 176.117 0.034 0.000 1.113 250 I CA 0.019 61.316 61.300 -0.005 0.000 1.377 250 I CB -0.367 37.611 38.000 -0.037 0.000 1.530 250 I HN 0.417 nan 8.210 nan 0.000 0.607 251 K N 1.489 121.928 120.400 0.064 0.000 2.442 251 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 251 K C 0.746 177.401 176.600 0.091 0.000 1.044 251 K CA 0.691 57.023 56.287 0.074 0.000 0.948 251 K CB 0.129 32.681 32.500 0.088 0.000 0.762 251 K HN 0.528 nan 8.250 nan 0.000 0.472 252 V N -2.693 117.292 119.914 0.118 0.000 3.156 252 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 252 V C -0.811 175.346 176.094 0.105 0.000 1.234 252 V CA -1.609 60.770 62.300 0.133 0.000 1.065 252 V CB 1.508 33.466 31.823 0.224 0.000 1.088 252 V HN -0.163 nan 8.190 nan 0.000 0.451 253 N N 1.798 120.558 118.700 0.100 0.000 2.514 253 N HA 0.727 5.467 4.740 -0.000 0.000 0.277 253 N C -0.495 175.066 175.510 0.085 0.000 1.126 253 N CA -0.157 52.938 53.050 0.075 0.000 0.978 253 N CB 0.800 39.325 38.487 0.063 0.000 1.106 253 N HN 0.913 nan 8.380 nan 0.000 0.461 254 I N -1.757 118.858 120.570 0.076 0.000 2.802 254 I HA 0.625 4.795 4.170 -0.000 0.000 0.298 254 I C -2.612 173.555 176.117 0.082 0.000 1.176 254 I CA -2.333 59.029 61.300 0.104 0.000 1.025 254 I CB 2.503 40.600 38.000 0.163 0.000 1.243 254 I HN 0.267 nan 8.210 nan 0.000 0.424 255 P HA 0.001 nan 4.420 nan 0.000 0.271 255 P C 0.860 178.203 177.300 0.071 0.000 1.216 255 P CA -0.113 63.024 63.100 0.062 0.000 0.771 255 P CB 2.193 33.920 31.700 0.046 0.000 0.864 256 V N 3.938 123.877 119.914 0.041 0.000 2.363 256 V HA -0.252 3.868 4.120 -0.000 0.000 0.254 256 V C 2.358 178.473 176.094 0.034 0.000 1.074 256 V CA 2.951 65.267 62.300 0.026 0.000 1.069 256 V CB -1.378 30.455 31.823 0.015 0.000 0.659 256 V HN 0.838 nan 8.190 nan 0.000 0.455 257 G N -2.076 106.755 108.800 0.051 0.000 2.440 257 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 257 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 257 G C 1.576 176.540 174.900 0.107 0.000 1.154 257 G CA 1.257 46.392 45.100 0.059 0.000 0.767 257 G HN 0.676 nan 8.290 nan 0.000 0.552 258 Y N 1.200 121.478 120.300 -0.037 0.000 2.395 258 Y HA 0.024 4.574 4.550 -0.000 0.000 0.293 258 Y C 3.081 178.947 175.900 -0.057 0.000 1.123 258 Y CA 0.610 58.681 58.100 -0.049 0.000 1.227 258 Y CB 0.172 38.606 38.460 -0.044 0.000 1.012 258 Y HN 0.115 nan 8.280 nan 0.000 0.552 259 R N 0.503 120.964 120.500 -0.065 0.000 2.073 259 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 259 R C 1.927 178.138 176.300 -0.149 0.000 1.134 259 R CA 1.901 57.909 56.100 -0.154 0.000 0.952 259 R CB -0.426 29.831 30.300 -0.073 0.000 0.850 259 R HN 0.499 nan 8.270 nan 0.000 0.433 260 E N 0.922 121.073 120.200 -0.082 0.000 2.077 260 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 260 E C 2.097 178.633 176.600 -0.106 0.000 0.989 260 E CA 1.225 57.581 56.400 -0.072 0.000 0.800 260 E CB -0.110 29.570 29.700 -0.033 0.000 0.746 260 E HN 0.217 nan 8.360 nan 0.000 0.452 261 Q N 1.550 121.285 119.800 -0.108 0.000 2.030 261 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 261 Q C 2.108 177.966 176.000 -0.238 0.000 0.986 261 Q CA 1.549 57.257 55.803 -0.159 0.000 0.843 261 Q CB -0.361 28.341 28.738 -0.060 0.000 0.904 261 Q HN 0.314 nan 8.270 nan 0.000 0.420 262 L N 0.221 121.258 121.223 -0.310 0.000 2.083 262 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 262 L C 2.408 179.143 176.870 -0.226 0.000 1.083 262 L CA 1.723 56.368 54.840 -0.325 0.000 0.752 262 L CB -0.624 41.171 42.059 -0.440 0.000 0.899 262 L HN 0.365 nan 8.230 nan 0.000 0.433 263 E N 0.425 120.516 120.200 -0.182 0.000 2.085 263 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 263 E C 2.322 178.860 176.600 -0.103 0.000 0.994 263 E CA 1.234 57.557 56.400 -0.128 0.000 0.801 263 E CB -0.233 29.409 29.700 -0.097 0.000 0.743 263 E HN 0.531 nan 8.360 nan 0.000 0.453 264 A N 1.351 124.105 122.820 -0.110 0.000 1.902 264 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 264 A C 2.214 179.752 177.584 -0.075 0.000 1.181 264 A CA 1.062 53.047 52.037 -0.087 0.000 0.623 264 A CB -0.598 18.335 19.000 -0.112 0.000 0.818 264 A HN 0.133 nan 8.150 nan 0.000 0.443 265 I N 0.002 120.515 120.570 -0.094 0.000 2.208 265 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 265 I C 2.501 178.648 176.117 0.051 0.000 1.097 265 I CA 1.796 63.125 61.300 0.048 0.000 1.363 265 I CB -0.443 37.485 38.000 -0.119 0.000 1.051 265 I HN 0.468 nan 8.210 nan 0.000 0.413 266 E N 0.182 120.330 120.200 -0.087 0.000 2.058 266 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 266 E C 2.275 178.836 176.600 -0.064 0.000 0.997 266 E CA 1.626 57.959 56.400 -0.112 0.000 0.801 266 E CB -0.264 29.359 29.700 -0.128 0.000 0.746 266 E HN 0.351 nan 8.360 nan 0.000 0.450 267 V N 1.261 121.153 119.914 -0.037 0.000 2.270 267 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 267 V C 2.425 178.539 176.094 0.033 0.000 1.043 267 V CA 1.402 63.711 62.300 0.014 0.000 1.014 267 V CB -0.488 31.377 31.823 0.071 0.000 0.645 267 V HN 0.111 nan 8.190 nan 0.000 0.447 268 V N -0.577 119.284 119.914 -0.089 0.000 2.295 268 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 268 V C 2.120 177.869 176.094 -0.576 0.000 1.049 268 V CA 2.292 64.340 62.300 -0.420 0.000 1.024 268 V CB -0.688 30.689 31.823 -0.743 0.000 0.648 268 V HN 0.487 nan 8.190 nan 0.000 0.447 269 F N 0.219 120.100 119.950 -0.115 0.000 2.505 269 F HA 0.327 4.854 4.527 -0.000 0.000 0.289 269 F C 2.190 177.948 175.800 -0.069 0.000 1.101 269 F CA 0.799 58.777 58.000 -0.037 0.000 1.446 269 F CB -0.860 38.218 39.000 0.129 0.000 1.123 269 F HN 0.136 nan 8.300 nan 0.000 0.564 270 G N -0.187 108.628 108.800 0.025 0.000 2.557 270 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.213 270 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.213 270 G C 1.439 176.299 174.900 -0.067 0.000 1.221 270 G CA 0.594 45.665 45.100 -0.049 0.000 0.832 270 G HN 0.318 nan 8.290 nan 0.000 0.556 271 E N -0.371 119.764 120.200 -0.108 0.000 2.017 271 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 271 E C 2.190 178.639 176.600 -0.252 0.000 0.997 271 E CA 1.123 57.404 56.400 -0.198 0.000 0.804 271 E CB -0.186 29.358 29.700 -0.260 0.000 0.757 271 E HN 0.511 nan 8.360 nan 0.000 0.448 272 H N -0.096 118.926 119.070 -0.081 0.000 2.520 272 H HA 0.155 4.711 4.556 -0.000 0.000 0.279 272 H C 0.352 175.581 175.328 -0.165 0.000 0.990 272 H CA 0.834 56.825 56.048 -0.094 0.000 1.288 272 H CB 0.398 30.074 29.762 -0.143 0.000 1.446 272 H HN 0.122 nan 8.280 nan 0.000 0.538 273 K N 0.232 120.573 120.400 -0.099 0.000 3.239 273 K HA -0.116 4.204 4.320 -0.000 0.000 0.270 273 K C -0.362 176.091 176.600 -0.245 0.000 1.049 273 K CA 0.223 56.456 56.287 -0.091 0.000 0.769 273 K CB -1.294 31.210 32.500 0.006 0.000 1.305 273 K HN 0.292 nan 8.250 nan 0.000 0.469 274 A N 1.071 123.516 122.820 -0.625 0.000 2.310 274 A HA 0.562 4.882 4.320 -0.000 0.000 0.299 274 A C -2.151 175.133 177.584 -0.501 0.000 1.147 274 A CA -1.487 50.009 52.037 -0.901 0.000 0.818 274 A CB 0.388 18.127 19.000 -2.102 0.000 1.096 274 A HN 0.007 nan 8.150 nan 0.000 0.495 275 P HA -0.086 nan 4.420 nan 0.000 0.264 275 P C 0.239 177.628 177.300 0.147 0.000 1.179 275 P CA 0.437 63.545 63.100 0.014 0.000 0.763 275 P CB 0.182 31.912 31.700 0.049 0.000 0.806 276 Y N 2.448 122.824 120.300 0.127 0.000 2.224 276 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 276 Y C 0.458 176.323 175.900 -0.059 0.000 1.146 276 Y CA 1.345 59.532 58.100 0.145 0.000 1.182 276 Y CB 0.078 38.298 38.460 -0.399 0.000 0.983 276 Y HN 0.158 nan 8.280 nan 0.000 0.524 277 F N 2.240 122.258 119.950 0.113 0.000 2.363 277 F HA 0.351 4.878 4.527 0.000 0.000 0.366 277 F C -1.932 173.785 175.800 -0.137 0.000 1.083 277 F CA -3.757 54.199 58.000 -0.072 0.000 1.176 277 F CB 0.762 39.756 39.000 -0.010 0.000 1.432 277 F HN -0.045 nan 8.300 nan 0.000 0.482 278 P HA -0.029 nan 4.420 nan 0.000 0.263 278 P C 0.028 177.064 177.300 -0.441 0.000 1.386 278 P CA 0.488 63.452 63.100 -0.228 0.000 0.797 278 P CB 0.324 31.894 31.700 -0.216 0.000 1.381 279 L N 0.992 122.010 121.223 -0.342 0.000 2.331 279 L HA 0.162 4.502 4.340 -0.000 0.000 0.278 279 L C -1.015 175.708 176.870 -0.244 0.000 1.106 279 L CA -1.642 52.967 54.840 -0.386 0.000 0.824 279 L CB 0.848 42.639 42.059 -0.448 0.000 1.142 279 L HN -0.179 nan 8.230 nan 0.000 0.443 280 P HA -0.220 nan 4.420 nan 0.000 0.215 280 P C 1.193 178.375 177.300 -0.196 0.000 1.163 280 P CA 1.285 64.299 63.100 -0.143 0.000 0.894 280 P CB 0.149 31.782 31.700 -0.112 0.000 0.791 281 E N -0.626 119.337 120.200 -0.395 0.000 2.472 281 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 281 E C 0.807 177.238 176.600 -0.282 0.000 1.046 281 E CA 0.941 57.087 56.400 -0.424 0.000 0.871 281 E CB -0.971 28.352 29.700 -0.629 0.000 0.806 281 E HN 0.405 nan 8.360 nan 0.000 0.533 282 F N 0.654 120.517 119.950 -0.146 0.000 2.735 282 F HA 0.315 4.842 4.527 -0.000 0.000 0.304 282 F C 0.534 176.310 175.800 -0.040 0.000 1.119 282 F CA -0.755 57.167 58.000 -0.129 0.000 1.280 282 F CB 0.845 39.694 39.000 -0.252 0.000 0.994 282 F HN -0.150 nan 8.300 nan 0.000 0.520 317 V N 2.570 122.485 119.914 0.002 0.000 2.660 317 V HA -0.160 3.960 4.120 -0.000 0.000 0.257 317 V C 1.424 177.434 176.094 -0.140 0.000 1.088 317 V CA 2.949 65.225 62.300 -0.040 0.000 1.106 317 V CB -0.455 31.325 31.823 -0.072 0.000 0.686 317 V HN 0.924 nan 8.190 nan 0.000 0.481 318 T N -3.856 110.612 114.554 -0.143 0.000 3.160 318 T HA -0.063 4.287 4.350 -0.000 0.000 0.257 318 T C 1.304 175.893 174.700 -0.184 0.000 1.147 318 T CA 0.879 62.837 62.100 -0.236 0.000 1.064 318 T CB -0.437 68.280 68.868 -0.252 0.000 0.949 318 T HN 0.533 nan 8.240 nan 0.000 0.526 319 D N 1.823 122.173 120.400 -0.082 0.000 2.075 319 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 319 D C 2.282 178.584 176.300 0.005 0.000 0.985 319 D CA 1.033 55.026 54.000 -0.012 0.000 0.834 319 D CB -0.228 40.591 40.800 0.031 0.000 0.987 319 D HN 0.341 nan 8.370 nan 0.000 0.452 320 E N 0.831 121.040 120.200 0.014 0.000 2.065 320 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 320 E C 2.067 178.646 176.600 -0.034 0.000 1.016 320 E CA 1.226 57.659 56.400 0.056 0.000 0.818 320 E CB -0.387 29.351 29.700 0.065 0.000 0.749 320 E HN 0.223 nan 8.360 nan 0.000 0.453 321 A N 1.507 124.204 122.820 -0.205 0.000 1.865 321 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 321 A C 2.197 179.742 177.584 -0.066 0.000 1.191 321 A CA 1.755 53.568 52.037 -0.374 0.000 0.623 321 A CB -0.564 17.871 19.000 -0.943 0.000 0.826 321 A HN 0.147 nan 8.150 nan 0.000 0.444 322 R N -0.677 119.801 120.500 -0.036 0.000 2.120 322 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 322 R C 2.222 178.678 176.300 0.259 0.000 1.123 322 R CA 1.542 57.770 56.100 0.213 0.000 0.975 322 R CB -0.240 30.139 30.300 0.132 0.000 0.866 322 R HN 0.504 nan 8.270 nan 0.000 0.446 323 K N 0.539 121.049 120.400 0.184 0.000 2.155 323 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 323 K C 1.978 178.724 176.600 0.244 0.000 1.052 323 K CA 0.794 57.200 56.287 0.199 0.000 0.948 323 K CB 0.113 32.723 32.500 0.184 0.000 0.728 323 K HN 0.123 nan 8.250 nan 0.000 0.448 324 L N -1.090 120.283 121.223 0.250 0.000 2.131 324 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 324 L C 0.899 178.020 176.870 0.418 0.000 1.087 324 L CA 0.385 55.381 54.840 0.260 0.000 0.767 324 L CB 0.101 42.221 42.059 0.101 0.000 0.917 324 L HN 0.275 nan 8.230 nan 0.000 0.441 325 W N -0.898 120.559 121.300 0.262 0.000 2.884 325 W HA 0.227 4.887 4.660 -0.000 0.000 0.336 325 W C -0.333 176.418 176.519 0.386 0.000 1.038 325 W CA -0.657 56.847 57.345 0.265 0.000 1.247 325 W CB 1.793 31.406 29.460 0.254 0.000 1.351 325 W HN -0.286 nan 8.180 nan 0.000 0.446 326 S N 2.819 118.468 115.700 -0.085 0.000 2.539 326 S HA 0.120 4.590 4.470 -0.000 0.000 0.221 326 S C 0.963 175.080 174.600 -0.806 0.000 0.987 326 S CA 0.120 58.205 58.200 -0.193 0.000 0.929 326 S CB 1.091 64.258 63.200 -0.056 0.000 0.832 326 S HN 0.617 nan 8.310 nan 0.000 0.492 327 G N 2.352 110.025 108.800 -1.879 0.000 3.814 327 G HA2 0.216 4.176 3.960 -0.000 0.000 0.293 327 G HA3 0.216 4.176 3.960 -0.000 0.000 0.293 327 G C 0.283 174.468 174.900 -1.192 0.000 1.243 327 G CA -0.859 43.251 45.100 -1.650 0.000 1.053 327 G HN 0.460 nan 8.290 nan 0.000 0.562 328 W N -0.103 120.557 121.300 -1.067 0.000 2.112 328 W HA 0.503 5.163 4.660 -0.000 0.000 0.349 328 W C -0.180 176.062 176.519 -0.463 0.000 1.289 328 W CA -1.293 55.636 57.345 -0.695 0.000 1.256 328 W CB 0.534 29.402 29.460 -0.986 0.000 1.148 328 W HN 0.025 nan 8.180 nan 0.000 0.590 329 R N 2.794 123.108 120.500 -0.309 0.000 2.229 329 R HA 0.105 4.445 4.340 -0.000 0.000 0.332 329 R C -0.078 176.233 176.300 0.019 0.000 0.989 329 R CA -0.444 55.402 56.100 -0.423 0.000 0.842 329 R CB 0.518 30.301 30.300 -0.861 0.000 1.119 329 R HN 0.525 nan 8.270 nan 0.000 0.456 330 D N 3.766 124.203 120.400 0.062 0.000 2.423 330 D HA -0.031 4.609 4.640 -0.000 0.000 0.255 330 D C 1.029 177.336 176.300 0.012 0.000 1.174 330 D CA -0.587 53.528 54.000 0.192 0.000 1.008 330 D CB 0.641 41.600 40.800 0.265 0.000 1.101 330 D HN 0.423 nan 8.370 nan 0.000 0.516 331 M N -0.011 119.559 119.600 -0.050 0.000 2.082 331 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 331 M C 1.853 177.998 176.300 -0.259 0.000 1.069 331 M CA 2.013 57.201 55.300 -0.187 0.000 1.102 331 M CB -0.719 31.694 32.600 -0.312 0.000 1.336 331 M HN 0.718 nan 8.290 nan 0.000 0.404 332 E N -0.629 119.438 120.200 -0.221 0.000 2.058 332 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 332 E C 1.983 178.446 176.600 -0.228 0.000 0.997 332 E CA 1.779 58.029 56.400 -0.251 0.000 0.801 332 E CB -0.294 29.306 29.700 -0.166 0.000 0.746 332 E HN 0.739 nan 8.360 nan 0.000 0.450 333 E N -0.731 119.371 120.200 -0.163 0.000 2.110 333 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 333 E C 1.966 178.479 176.600 -0.145 0.000 0.988 333 E CA 1.151 57.462 56.400 -0.149 0.000 0.804 333 E CB -0.294 29.316 29.700 -0.149 0.000 0.745 333 E HN 0.446 nan 8.360 nan 0.000 0.458 334 Y N 0.783 120.953 120.300 -0.218 0.000 2.089 334 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 334 Y C 2.198 177.972 175.900 -0.210 0.000 1.139 334 Y CA 2.075 60.071 58.100 -0.174 0.000 1.123 334 Y CB -0.729 37.635 38.460 -0.159 0.000 0.980 334 Y HN 0.118 nan 8.280 nan 0.000 0.493 335 A N 1.132 123.619 122.820 -0.554 0.000 1.884 335 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 335 A C 2.410 179.738 177.584 -0.427 0.000 1.197 335 A CA 2.420 53.956 52.037 -0.836 0.000 0.637 335 A CB -1.043 17.134 19.000 -1.372 0.000 0.827 335 A HN 0.645 nan 8.150 nan 0.000 0.450 336 R N -0.823 119.484 120.500 -0.323 0.000 2.056 336 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 336 R C 1.988 178.199 176.300 -0.147 0.000 1.149 336 R CA 1.561 57.555 56.100 -0.176 0.000 0.937 336 R CB -0.295 29.918 30.300 -0.146 0.000 0.835 336 R HN 0.467 nan 8.270 nan 0.000 0.430 337 E N -0.006 120.093 120.200 -0.168 0.000 2.152 337 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 337 E C 1.988 178.496 176.600 -0.153 0.000 0.983 337 E CA 1.131 57.451 56.400 -0.132 0.000 0.818 337 E CB 0.248 29.888 29.700 -0.100 0.000 0.758 337 E HN 0.299 nan 8.360 nan 0.000 0.467 338 V N 0.000 119.752 119.914 -0.271 0.000 2.840 338 V HA -0.027 4.093 4.120 -0.000 0.000 0.234 338 V C 1.923 177.827 176.094 -0.317 0.000 1.159 338 V CA 0.320 62.450 62.300 -0.283 0.000 1.194 338 V CB -0.677 30.978 31.823 -0.280 0.000 0.971 338 V HN 0.017 nan 8.190 nan 0.000 0.494 339 F N 2.680 122.172 119.950 -0.763 0.000 2.063 339 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 339 F C -0.206 175.553 175.800 -0.068 0.000 1.099 339 F CA 2.823 60.587 58.000 -0.393 0.000 1.220 339 F CB -1.605 37.188 39.000 -0.345 0.000 0.972 339 F HN 0.208 nan 8.300 nan 0.000 0.487 340 P HA -0.195 nan 4.420 nan 0.000 0.215 340 P C 2.098 179.239 177.300 -0.265 0.000 1.157 340 P CA 2.173 65.178 63.100 -0.158 0.000 0.868 340 P CB -0.131 31.516 31.700 -0.088 0.000 0.788 341 I N -0.530 119.927 120.570 -0.189 0.000 2.315 341 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 341 I C 2.221 178.252 176.117 -0.142 0.000 1.117 341 I CA 1.483 62.689 61.300 -0.156 0.000 1.404 341 I CB -0.708 37.227 38.000 -0.108 0.000 1.071 341 I HN 0.034 nan 8.210 nan 0.000 0.419 342 E N 0.678 120.795 120.200 -0.139 0.000 2.077 342 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 342 E C 2.099 178.623 176.600 -0.126 0.000 0.989 342 E CA 0.929 57.277 56.400 -0.087 0.000 0.800 342 E CB -0.041 29.645 29.700 -0.022 0.000 0.746 342 E HN 0.436 nan 8.360 nan 0.000 0.452 343 E N 0.943 121.002 120.200 -0.235 0.000 2.038 343 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 343 E C 2.032 178.528 176.600 -0.174 0.000 1.000 343 E CA 0.962 57.248 56.400 -0.190 0.000 0.803 343 E CB -0.249 29.340 29.700 -0.186 0.000 0.750 343 E HN 0.367 nan 8.360 nan 0.000 0.448 344 E N 0.756 120.807 120.200 -0.248 0.000 2.058 344 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 344 E C 2.017 178.546 176.600 -0.120 0.000 0.997 344 E CA 1.235 57.509 56.400 -0.211 0.000 0.801 344 E CB -0.112 29.457 29.700 -0.218 0.000 0.746 344 E HN 0.169 nan 8.360 nan 0.000 0.450 345 A N 0.625 123.387 122.820 -0.097 0.000 2.032 345 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 345 A C 1.726 179.292 177.584 -0.029 0.000 1.165 345 A CA 1.859 53.865 52.037 -0.052 0.000 0.645 345 A CB -0.751 18.227 19.000 -0.036 0.000 0.807 345 A HN 0.392 nan 8.150 nan 0.000 0.453 346 N N -1.929 116.751 118.700 -0.032 0.000 2.220 346 N HA 0.248 4.988 4.740 -0.000 0.000 0.193 346 N C 1.404 176.908 175.510 -0.010 0.000 1.052 346 N CA 0.950 53.997 53.050 -0.004 0.000 0.898 346 N CB -0.017 38.473 38.487 0.005 0.000 1.080 346 N HN 0.426 nan 8.380 nan 0.000 0.467 347 G N -0.818 107.970 108.800 -0.019 0.000 3.812 347 G HA2 0.139 4.099 3.960 -0.000 0.000 0.149 347 G HA3 0.139 4.099 3.960 -0.000 0.000 0.149 347 G C -0.155 174.732 174.900 -0.022 0.000 1.225 347 G CA -0.382 44.708 45.100 -0.017 0.000 0.812 347 G HN -0.026 nan 8.290 nan 0.000 0.753 348 L N 2.147 123.366 121.223 -0.006 0.000 2.483 348 L HA 0.296 4.636 4.340 -0.000 0.000 0.277 348 L C 1.071 177.842 176.870 -0.165 0.000 1.248 348 L CA 1.156 56.005 54.840 0.015 0.000 0.825 348 L CB 0.515 42.691 42.059 0.195 0.000 1.096 348 L HN 0.393 nan 8.230 nan 0.000 0.512 349 D N -1.002 119.293 120.400 -0.176 0.000 2.567 349 D HA -0.080 4.560 4.640 -0.000 0.000 0.268 349 D C 0.822 176.981 176.300 -0.233 0.000 1.448 349 D CA -0.195 53.656 54.000 -0.249 0.000 0.811 349 D CB -0.331 40.405 40.800 -0.108 0.000 1.192 349 D HN 0.775 nan 8.370 nan 0.000 0.488 350 W N 2.103 123.421 121.300 0.029 0.000 2.908 350 W HA 0.054 4.714 4.660 -0.000 0.000 0.250 350 W C -0.063 176.491 176.519 0.058 0.000 1.284 350 W CA 0.066 57.437 57.345 0.043 0.000 1.352 350 W CB -0.840 28.660 29.460 0.067 0.000 1.133 350 W HN -0.018 nan 8.180 nan 0.000 0.684 351 M N -0.804 118.579 119.600 -0.361 0.000 2.410 351 M HA 0.397 4.877 4.480 -0.000 0.000 0.376 351 M C -0.459 175.732 176.300 -0.182 0.000 1.051 351 M CA -0.240 54.889 55.300 -0.285 0.000 0.949 351 M CB -0.636 31.556 32.600 -0.681 0.000 1.577 351 M HN -0.196 nan 8.290 nan 0.000 0.560 352 L N 0.000 121.141 121.223 -0.137 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 352 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502