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 2ifr_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVESNWGGAI LIGSDFDTVS ATANVPSASG GSSAAGTAWV GIDGDTcQTA DATA SEQUENCE ILQTGFDWYG DGTYDAWYEW YPEVSDDFXX ITISEGDSIQ MSVTATSDTS DATA SEQUENCE GSATLENLTT GQKVSKSFSN ESSGSLcRTN AEFIIEDFEE cNSNGSDcEF DATA SEQUENCE VPFASFSPAV EFTDCSVTSD GESVSLDDAQ ITQVIINNQD VTDcSVSGTT DATA SEQUENCE VScSYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.673 174.700 -0.046 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 V N 3.892 123.752 119.914 -0.090 0.000 2.408 2 V HA 0.252 4.372 4.120 -0.000 0.000 0.267 2 V C 1.111 177.046 176.094 -0.264 0.000 1.047 2 V CA 0.060 62.179 62.300 -0.301 0.000 0.937 2 V CB 1.197 32.568 31.823 -0.753 0.000 0.999 2 V HN 0.910 nan 8.190 nan 0.000 0.472 3 E N 2.215 122.288 120.200 -0.211 0.000 2.307 3 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 3 E C 0.689 177.183 176.600 -0.176 0.000 0.975 3 E CA 0.315 56.626 56.400 -0.149 0.000 0.878 3 E CB 0.655 30.294 29.700 -0.100 0.000 0.845 3 E HN 0.594 nan 8.360 nan 0.000 0.488 4 S N 0.589 116.153 115.700 -0.226 0.000 2.677 4 S HA 0.149 4.619 4.470 -0.000 0.000 0.283 4 S C -0.259 174.190 174.600 -0.251 0.000 1.159 4 S CA -0.837 57.245 58.200 -0.196 0.000 1.001 4 S CB 0.581 63.705 63.200 -0.127 0.000 1.032 4 S HN 0.245 nan 8.310 nan 0.000 0.487 5 N N 3.231 121.804 118.700 -0.211 0.000 2.280 5 N HA 0.101 4.841 4.740 -0.000 0.000 0.192 5 N C -0.715 174.932 175.510 0.230 0.000 1.109 5 N CA -0.046 52.925 53.050 -0.132 0.000 0.855 5 N CB 0.019 38.452 38.487 -0.090 0.000 0.974 5 N HN 0.493 nan 8.380 nan 0.000 0.482 6 W N 0.689 121.939 121.300 -0.083 0.000 2.632 6 W HA 0.745 5.405 4.660 -0.000 0.000 0.328 6 W C 0.095 176.582 176.519 -0.054 0.000 1.044 6 W CA -1.019 56.307 57.345 -0.032 0.000 1.225 6 W CB 1.792 31.247 29.460 -0.008 0.000 1.396 6 W HN 0.005 nan 8.180 nan 0.000 0.499 7 G N 0.768 109.669 108.800 0.168 0.000 2.566 7 G HA2 0.721 4.681 3.960 -0.000 0.000 0.311 7 G HA3 0.721 4.681 3.960 -0.000 0.000 0.311 7 G C -0.364 174.578 174.900 0.070 0.000 1.322 7 G CA -0.004 45.168 45.100 0.120 0.000 0.969 7 G HN 0.972 nan 8.290 nan 0.000 0.490 8 G N -0.474 108.362 108.800 0.060 0.000 2.302 8 G HA2 0.559 4.519 3.960 -0.000 0.000 0.264 8 G HA3 0.559 4.519 3.960 -0.000 0.000 0.264 8 G C -0.956 173.943 174.900 -0.002 0.000 1.335 8 G CA 0.130 45.232 45.100 0.004 0.000 0.982 8 G HN 1.904 nan 8.290 nan 0.000 0.473 9 A N -0.413 122.384 122.820 -0.039 0.000 2.331 9 A HA 0.857 5.176 4.320 -0.000 0.000 0.320 9 A C -0.539 177.051 177.584 0.011 0.000 1.138 9 A CA -0.519 51.522 52.037 0.008 0.000 0.790 9 A CB 0.798 19.802 19.000 0.007 0.000 1.206 9 A HN 1.064 nan 8.150 nan 0.000 0.470 10 I N 2.939 123.526 120.570 0.029 0.000 2.447 10 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 10 I C -0.788 175.348 176.117 0.031 0.000 1.023 10 I CA -0.276 61.038 61.300 0.024 0.000 1.083 10 I CB 1.740 39.792 38.000 0.086 0.000 1.245 10 I HN 0.495 nan 8.210 nan 0.000 0.434 11 L N 6.232 127.450 121.223 -0.009 0.000 2.325 11 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 11 L C -0.433 176.530 176.870 0.155 0.000 1.054 11 L CA -0.735 54.137 54.840 0.052 0.000 0.804 11 L CB 1.483 43.539 42.059 -0.005 0.000 1.200 11 L HN 0.390 nan 8.230 nan 0.000 0.436 12 I N 1.808 122.517 120.570 0.231 0.000 2.404 12 I HA 0.702 4.872 4.170 -0.000 0.000 0.293 12 I C 0.498 176.781 176.117 0.277 0.000 0.992 12 I CA -0.051 61.403 61.300 0.258 0.000 1.149 12 I CB 1.186 39.266 38.000 0.133 0.000 1.315 12 I HN 0.787 nan 8.210 nan 0.000 0.446 13 G N 4.495 113.408 108.800 0.188 0.000 2.512 13 G HA2 0.550 4.510 3.960 -0.000 0.000 0.186 13 G HA3 0.550 4.510 3.960 -0.000 0.000 0.186 13 G C -1.355 173.309 174.900 -0.393 0.000 1.189 13 G CA 0.072 45.072 45.100 -0.168 0.000 0.994 13 G HN 0.694 nan 8.290 nan 0.000 0.506 14 S N -1.153 114.149 115.700 -0.664 0.000 2.570 14 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 14 S C -1.023 173.266 174.600 -0.517 0.000 1.149 14 S CA 0.358 58.281 58.200 -0.461 0.000 0.837 14 S CB 2.203 65.270 63.200 -0.221 0.000 1.124 14 S HN 1.062 nan 8.310 nan 0.000 0.465 15 D N -0.216 120.014 120.400 -0.282 0.000 2.772 15 D HA -0.143 4.496 4.640 -0.000 0.000 0.233 15 D C -0.840 175.392 176.300 -0.114 0.000 1.143 15 D CA 0.967 54.876 54.000 -0.152 0.000 0.700 15 D CB -1.807 38.926 40.800 -0.111 0.000 1.076 15 D HN 0.586 nan 8.370 nan 0.000 0.430 16 F N 0.567 120.525 119.950 0.013 0.000 2.538 16 F HA 0.046 4.573 4.527 -0.000 0.000 0.371 16 F C 1.893 177.702 175.800 0.014 0.000 1.087 16 F CA -0.204 57.803 58.000 0.010 0.000 1.250 16 F CB 0.709 39.707 39.000 -0.003 0.000 1.110 16 F HN -0.179 nan 8.300 nan 0.000 0.570 17 D N 0.489 121.031 120.400 0.236 0.000 2.584 17 D HA 0.030 4.670 4.640 -0.000 0.000 0.254 17 D C 0.683 177.053 176.300 0.117 0.000 1.085 17 D CA 1.155 55.241 54.000 0.142 0.000 0.971 17 D CB 0.067 40.936 40.800 0.114 0.000 1.103 17 D HN 0.491 nan 8.370 nan 0.000 0.453 18 T N -1.158 113.460 114.554 0.106 0.000 2.900 18 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 18 T C -0.650 174.074 174.700 0.040 0.000 1.044 18 T CA -0.809 61.334 62.100 0.072 0.000 0.995 18 T CB 2.397 71.311 68.868 0.076 0.000 1.072 18 T HN -0.172 nan 8.240 nan 0.000 0.473 19 V N 2.622 122.535 119.914 -0.002 0.000 2.577 19 V HA 0.834 4.954 4.120 -0.000 0.000 0.303 19 V C -0.247 175.858 176.094 0.017 0.000 1.042 19 V CA -0.603 61.663 62.300 -0.057 0.000 0.872 19 V CB 1.466 33.119 31.823 -0.282 0.000 0.998 19 V HN 1.359 nan 8.190 nan 0.000 0.423 20 S N 3.060 118.849 115.700 0.147 0.000 2.579 20 S HA 1.021 5.491 4.470 -0.000 0.000 0.272 20 S C -0.749 174.037 174.600 0.311 0.000 1.141 20 S CA -0.124 58.186 58.200 0.183 0.000 0.843 20 S CB 2.535 65.809 63.200 0.123 0.000 1.122 20 S HN 2.063 nan 8.310 nan 0.000 0.468 21 A N 0.635 123.624 122.820 0.281 0.000 2.544 21 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 21 A C -0.891 176.830 177.584 0.228 0.000 1.055 21 A CA -0.777 51.425 52.037 0.275 0.000 0.651 21 A CB 0.928 20.189 19.000 0.434 0.000 1.296 21 A HN 0.941 nan 8.150 nan 0.000 0.431 22 T N 1.090 115.743 114.554 0.165 0.000 2.779 22 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 22 T C -0.088 174.661 174.700 0.082 0.000 0.987 22 T CA 0.423 62.585 62.100 0.104 0.000 0.966 22 T CB 1.353 70.248 68.868 0.045 0.000 0.933 22 T HN 1.649 nan 8.240 nan 0.000 0.442 23 A N 3.566 126.421 122.820 0.058 0.000 2.374 23 A HA 0.762 5.081 4.320 -0.000 0.000 0.317 23 A C -0.126 177.437 177.584 -0.034 0.000 1.094 23 A CA -1.185 50.821 52.037 -0.051 0.000 0.765 23 A CB 0.763 19.665 19.000 -0.164 0.000 1.268 23 A HN 0.955 nan 8.150 nan 0.000 0.438 24 N N 0.064 118.716 118.700 -0.080 0.000 2.524 24 N HA 0.473 5.212 4.740 -0.000 0.000 0.283 24 N C -0.860 174.586 175.510 -0.107 0.000 1.142 24 N CA -0.644 52.339 53.050 -0.112 0.000 0.984 24 N CB 1.461 39.888 38.487 -0.101 0.000 1.155 24 N HN 0.220 nan 8.380 nan 0.000 0.467 25 V N 2.122 121.890 119.914 -0.243 0.000 2.406 25 V HA 0.393 4.513 4.120 -0.000 0.000 0.272 25 V C -1.663 174.315 176.094 -0.193 0.000 1.043 25 V CA -1.259 60.867 62.300 -0.291 0.000 0.915 25 V CB 0.680 32.132 31.823 -0.619 0.000 0.988 25 V HN 0.835 nan 8.190 nan 0.000 0.466 26 P HA 0.320 nan 4.420 nan 0.000 0.283 26 P C -0.583 176.687 177.300 -0.051 0.000 1.278 26 P CA -0.497 62.488 63.100 -0.191 0.000 0.834 26 P CB 1.559 33.014 31.700 -0.409 0.000 1.150 27 S N -0.227 115.459 115.700 -0.024 0.000 2.586 27 S HA 0.718 5.187 4.470 -0.000 0.000 0.274 27 S C -0.150 174.420 174.600 -0.051 0.000 1.281 27 S CA -0.623 57.603 58.200 0.042 0.000 1.035 27 S CB 0.612 63.827 63.200 0.024 0.000 0.962 27 S HN 0.711 nan 8.310 nan 0.000 0.512 28 A N 1.229 124.033 122.820 -0.026 0.000 2.413 28 A HA 0.898 5.218 4.320 -0.000 0.000 0.307 28 A C -0.147 177.422 177.584 -0.026 0.000 1.087 28 A CA -0.759 51.251 52.037 -0.045 0.000 0.750 28 A CB 1.886 20.942 19.000 0.093 0.000 1.296 28 A HN 1.014 nan 8.150 nan 0.000 0.423 29 S N -1.224 114.442 115.700 -0.057 0.000 2.776 29 S HA 0.750 5.220 4.470 -0.000 0.000 0.292 29 S C 0.432 175.005 174.600 -0.045 0.000 1.187 29 S CA 0.655 58.828 58.200 -0.046 0.000 0.834 29 S CB 1.354 64.514 63.200 -0.067 0.000 1.199 29 S HN 2.629 nan 8.310 nan 0.000 0.514 30 G N -0.330 108.457 108.800 -0.022 0.000 2.192 30 G HA2 0.339 4.299 3.960 -0.000 0.000 0.193 30 G HA3 0.339 4.299 3.960 -0.000 0.000 0.193 30 G C 1.035 175.950 174.900 0.025 0.000 0.999 30 G CA 0.292 45.390 45.100 -0.003 0.000 0.659 30 G HN 2.058 nan 8.290 nan 0.000 0.503 31 G N -1.185 107.633 108.800 0.031 0.000 2.528 31 G HA2 0.446 4.406 3.960 -0.000 0.000 0.681 31 G HA3 0.446 4.406 3.960 -0.000 0.000 0.681 31 G C 0.837 175.776 174.900 0.066 0.000 1.340 31 G CA 0.812 45.938 45.100 0.043 0.000 0.855 31 G HN 1.754 nan 8.290 nan 0.000 0.649 32 S N -0.691 115.045 115.700 0.061 0.000 2.419 32 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 32 S C 2.317 176.989 174.600 0.120 0.000 1.019 32 S CA 2.257 60.502 58.200 0.075 0.000 0.982 32 S CB -0.232 62.990 63.200 0.036 0.000 0.789 32 S HN 2.178 nan 8.310 nan 0.000 0.490 33 S N 0.827 116.590 115.700 0.104 0.000 2.575 33 S HA 0.624 5.094 4.470 -0.000 0.000 0.215 33 S C 0.571 175.248 174.600 0.129 0.000 0.966 33 S CA -0.170 58.106 58.200 0.128 0.000 0.911 33 S CB -0.223 63.026 63.200 0.082 0.000 0.780 33 S HN 0.735 nan 8.310 nan 0.000 0.514 34 A N 1.011 123.896 122.820 0.108 0.000 2.316 34 A HA 0.903 5.223 4.320 -0.000 0.000 0.284 34 A C 0.275 177.869 177.584 0.017 0.000 1.115 34 A CA -0.085 51.985 52.037 0.055 0.000 0.812 34 A CB 0.788 19.815 19.000 0.046 0.000 1.064 34 A HN 1.095 nan 8.150 nan 0.000 0.489 35 A N 0.360 123.098 122.820 -0.136 0.000 2.515 35 A HA 0.970 5.290 4.320 -0.000 0.000 0.299 35 A C -0.186 177.121 177.584 -0.461 0.000 1.179 35 A CA -0.130 51.688 52.037 -0.366 0.000 0.656 35 A CB 0.947 19.593 19.000 -0.590 0.000 1.306 35 A HN 2.423 nan 8.150 nan 0.000 0.459 36 G N -1.629 106.672 108.800 -0.832 0.000 2.576 36 G HA2 0.686 4.646 3.960 -0.000 0.000 0.290 36 G HA3 0.686 4.646 3.960 -0.000 0.000 0.290 36 G C -1.156 172.924 174.900 -1.368 0.000 1.442 36 G CA 0.460 45.037 45.100 -0.872 0.000 0.792 36 G HN 1.458 nan 8.290 nan 0.000 0.491 37 T N -1.523 112.503 114.554 -0.879 0.000 2.894 37 T HA 0.779 5.129 4.350 -0.000 0.000 0.309 37 T C -1.084 173.391 174.700 -0.374 0.000 1.208 37 T CA 0.377 62.090 62.100 -0.646 0.000 1.016 37 T CB 1.548 70.463 68.868 0.078 0.000 1.192 37 T HN 1.852 nan 8.240 nan 0.000 0.491 38 A N 4.186 126.792 122.820 -0.357 0.000 2.356 38 A HA 0.884 5.204 4.320 -0.000 0.000 0.310 38 A C -1.056 176.517 177.584 -0.018 0.000 1.075 38 A CA -0.778 51.156 52.037 -0.172 0.000 0.746 38 A CB 1.029 19.785 19.000 -0.407 0.000 1.221 38 A HN 0.824 nan 8.150 nan 0.000 0.443 39 W N 1.053 122.407 121.300 0.091 0.000 3.074 39 W HA 0.623 5.283 4.660 -0.000 0.000 0.332 39 W C -1.521 174.967 176.519 -0.052 0.000 1.253 39 W CA -0.716 56.617 57.345 -0.020 0.000 1.180 39 W CB 0.754 30.210 29.460 -0.008 0.000 1.445 39 W HN 0.982 nan 8.180 nan 0.000 0.573 40 V N -0.159 119.889 119.914 0.223 0.000 2.815 40 V HA 1.078 5.198 4.120 -0.000 0.000 0.314 40 V C -0.264 175.896 176.094 0.109 0.000 1.064 40 V CA -0.013 62.207 62.300 -0.134 0.000 0.952 40 V CB 1.188 32.909 31.823 -0.171 0.000 1.020 40 V HN 1.340 nan 8.190 nan 0.000 0.439 41 G N 2.015 110.766 108.800 -0.081 0.000 2.550 41 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 41 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 41 G C -1.945 172.888 174.900 -0.111 0.000 1.402 41 G CA -0.814 44.307 45.100 0.035 0.000 0.784 41 G HN 0.882 nan 8.290 nan 0.000 0.482 42 I N 1.122 121.634 120.570 -0.097 0.000 2.498 42 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 42 I C -0.669 175.409 176.117 -0.065 0.000 1.032 42 I CA -0.317 60.921 61.300 -0.103 0.000 1.073 42 I CB 2.019 39.958 38.000 -0.100 0.000 1.251 42 I HN 0.613 nan 8.210 nan 0.000 0.426 43 D N 3.815 124.225 120.400 0.016 0.000 4.808 43 D HA -0.152 4.488 4.640 -0.000 0.000 0.304 43 D C 0.767 177.146 176.300 0.131 0.000 2.360 43 D CA 1.625 55.661 54.000 0.059 0.000 1.222 43 D CB -0.605 40.192 40.800 -0.004 0.000 1.085 43 D HN 1.076 nan 8.370 nan 0.000 1.266 44 G N -0.734 108.135 108.800 0.114 0.000 2.195 44 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.224 44 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.224 44 G C 0.449 175.408 174.900 0.098 0.000 0.990 44 G CA 1.367 46.561 45.100 0.157 0.000 0.639 44 G HN 0.745 nan 8.290 nan 0.000 0.514 45 D N 0.127 120.584 120.400 0.093 0.000 2.733 45 D HA 0.114 4.754 4.640 -0.000 0.000 0.262 45 D C 2.658 178.941 176.300 -0.029 0.000 1.497 45 D CA 2.451 56.433 54.000 -0.030 0.000 1.101 45 D CB -0.452 40.387 40.800 0.065 0.000 1.014 45 D HN 0.386 nan 8.370 nan 0.000 0.319 46 T N -1.863 112.701 114.554 0.017 0.000 3.088 46 T HA 0.046 4.396 4.350 -0.000 0.000 0.259 46 T C 1.201 175.914 174.700 0.023 0.000 1.122 46 T CA -0.030 62.078 62.100 0.013 0.000 1.095 46 T CB -0.821 68.064 68.868 0.027 0.000 0.930 46 T HN 0.219 nan 8.240 nan 0.000 0.508 47 c N 2.603 121.226 118.600 0.038 0.000 2.203 47 c HA 0.544 5.114 4.570 -0.000 0.000 0.325 47 c C 1.042 175.156 174.090 0.040 0.000 1.156 47 c CA -0.594 55.760 56.329 0.041 0.000 1.597 47 c CB -0.627 41.914 42.510 0.051 0.000 2.148 47 c HN 0.463 nan 8.230 nan 0.000 0.472 48 Q N 1.621 121.444 119.800 0.038 0.000 2.320 48 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 48 Q C 1.939 178.005 176.000 0.110 0.000 0.910 48 Q CA 0.810 56.645 55.803 0.054 0.000 0.946 48 Q CB 0.437 29.195 28.738 0.034 0.000 1.062 48 Q HN 0.975 nan 8.270 nan 0.000 0.503 49 T N -3.619 110.993 114.554 0.097 0.000 3.067 49 T HA 0.560 4.910 4.350 -0.000 0.000 0.257 49 T C 0.684 175.473 174.700 0.148 0.000 1.105 49 T CA 0.390 62.556 62.100 0.110 0.000 1.104 49 T CB 0.374 69.288 68.868 0.077 0.000 0.925 49 T HN 0.122 nan 8.240 nan 0.000 0.498 50 A N 0.253 123.160 122.820 0.144 0.000 2.544 50 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 50 A C -2.054 175.521 177.584 -0.016 0.000 1.055 50 A CA -0.955 51.158 52.037 0.127 0.000 0.651 50 A CB 0.775 19.779 19.000 0.008 0.000 1.296 50 A HN 0.648 nan 8.150 nan 0.000 0.431 51 I N 0.527 121.013 120.570 -0.140 0.000 2.649 51 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 51 I C -1.961 173.889 176.117 -0.445 0.000 1.222 51 I CA -0.702 60.447 61.300 -0.251 0.000 1.046 51 I CB 1.381 39.278 38.000 -0.172 0.000 1.272 51 I HN 0.754 nan 8.210 nan 0.000 0.425 52 L N 8.089 129.006 121.223 -0.510 0.000 2.265 52 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 52 L C -0.993 175.738 176.870 -0.231 0.000 1.033 52 L CA -0.159 54.374 54.840 -0.512 0.000 0.814 52 L CB 1.118 42.832 42.059 -0.575 0.000 1.203 52 L HN 0.747 nan 8.230 nan 0.000 0.423 53 Q N 2.806 122.530 119.800 -0.125 0.000 2.418 53 Q HA 0.615 4.955 4.340 -0.000 0.000 0.282 53 Q C -1.343 174.695 176.000 0.063 0.000 1.044 53 Q CA -0.876 54.897 55.803 -0.050 0.000 0.813 53 Q CB 2.671 31.197 28.738 -0.353 0.000 1.428 53 Q HN 0.377 nan 8.270 nan 0.000 0.402 54 T N -0.399 114.128 114.554 -0.045 0.000 2.956 54 T HA 0.823 5.173 4.350 -0.000 0.000 0.312 54 T C -0.881 173.519 174.700 -0.500 0.000 1.151 54 T CA 0.357 62.291 62.100 -0.277 0.000 1.024 54 T CB 1.713 70.660 68.868 0.132 0.000 1.140 54 T HN 1.079 nan 8.240 nan 0.000 0.473 55 G N 2.254 110.396 108.800 -1.098 0.000 2.435 55 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 55 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 55 G C -1.949 172.568 174.900 -0.638 0.000 1.240 55 G CA -0.304 44.427 45.100 -0.615 0.000 0.872 55 G HN 1.041 nan 8.290 nan 0.000 0.480 56 F N -0.685 119.155 119.950 -0.182 0.000 2.626 56 F HA 0.841 5.368 4.527 -0.000 0.000 0.311 56 F C -1.318 174.651 175.800 0.281 0.000 1.088 56 F CA -1.376 56.661 58.000 0.061 0.000 0.949 56 F CB 1.734 40.795 39.000 0.102 0.000 1.322 56 F HN 0.327 nan 8.300 nan 0.000 0.461 57 D N 0.510 121.200 120.400 0.482 0.000 2.299 57 D HA 0.456 5.096 4.640 -0.000 0.000 0.243 57 D C -1.481 175.060 176.300 0.402 0.000 0.982 57 D CA 0.097 54.169 54.000 0.121 0.000 0.924 57 D CB 2.043 42.837 40.800 -0.009 0.000 1.238 57 D HN 0.758 nan 8.370 nan 0.000 0.484 58 W N -0.172 121.208 121.300 0.133 0.000 2.915 58 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 58 W C -1.705 174.650 176.519 -0.274 0.000 1.102 58 W CA -1.122 56.276 57.345 0.088 0.000 1.224 58 W CB 0.244 29.836 29.460 0.220 0.000 1.416 58 W HN 0.138 nan 8.180 nan 0.000 0.503 59 Y N 1.127 121.508 120.300 0.135 0.000 2.549 59 Y HA 0.551 5.100 4.550 -0.000 0.000 0.339 59 Y C 1.399 177.327 175.900 0.047 0.000 1.053 59 Y CA -0.665 57.486 58.100 0.085 0.000 1.105 59 Y CB 2.322 40.807 38.460 0.042 0.000 1.258 59 Y HN 0.810 nan 8.280 nan 0.000 0.478 60 G N -0.104 108.812 108.800 0.193 0.000 2.586 60 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 60 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 60 G C 0.545 175.484 174.900 0.065 0.000 1.128 60 G CA 0.892 46.051 45.100 0.098 0.000 0.774 60 G HN 0.737 nan 8.290 nan 0.000 0.543 61 D N -1.199 119.249 120.400 0.080 0.000 2.342 61 D HA 0.237 4.877 4.640 -0.000 0.000 0.221 61 D C 1.583 177.879 176.300 -0.006 0.000 1.101 61 D CA 0.113 54.131 54.000 0.031 0.000 0.837 61 D CB -0.455 40.358 40.800 0.022 0.000 0.938 61 D HN 0.333 nan 8.370 nan 0.000 0.508 62 G N 0.168 108.942 108.800 -0.043 0.000 2.159 62 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 62 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 62 G C 0.451 175.191 174.900 -0.267 0.000 0.977 62 G CA 0.561 45.586 45.100 -0.126 0.000 0.652 62 G HN 0.779 nan 8.290 nan 0.000 0.531 63 T N -2.050 112.372 114.554 -0.220 0.000 2.936 63 T HA 0.799 5.149 4.350 -0.000 0.000 0.282 63 T C -0.343 174.211 174.700 -0.244 0.000 1.003 63 T CA -0.638 61.369 62.100 -0.155 0.000 1.005 63 T CB 2.367 71.217 68.868 -0.031 0.000 1.097 63 T HN 0.533 nan 8.240 nan 0.000 0.532 64 Y N -0.597 119.892 120.300 0.314 0.000 2.655 64 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 64 Y C -0.837 175.264 175.900 0.335 0.000 1.154 64 Y CA -1.020 57.312 58.100 0.387 0.000 1.055 64 Y CB 2.110 40.740 38.460 0.283 0.000 1.295 64 Y HN 1.086 nan 8.280 nan 0.000 0.465 65 D N -0.263 120.480 120.400 0.572 0.000 2.622 65 D HA 0.721 5.361 4.640 -0.000 0.000 0.255 65 D C -1.690 174.875 176.300 0.442 0.000 1.246 65 D CA -0.856 53.398 54.000 0.424 0.000 0.795 65 D CB 1.415 42.432 40.800 0.361 0.000 1.369 65 D HN 0.739 nan 8.370 nan 0.000 0.425 66 A N 0.537 123.571 122.820 0.357 0.000 2.380 66 A HA 0.879 5.198 4.320 -0.000 0.000 0.315 66 A C -1.208 176.575 177.584 0.332 0.000 1.101 66 A CA -0.858 51.352 52.037 0.288 0.000 0.771 66 A CB 1.322 20.468 19.000 0.244 0.000 1.287 66 A HN 0.778 nan 8.150 nan 0.000 0.436 67 W N -0.057 121.402 121.300 0.265 0.000 2.988 67 W HA 0.671 5.331 4.660 -0.000 0.000 0.355 67 W C -2.165 174.355 176.519 0.001 0.000 1.233 67 W CA -0.993 56.339 57.345 -0.023 0.000 1.176 67 W CB 0.649 30.003 29.460 -0.176 0.000 1.477 67 W HN 1.013 nan 8.180 nan 0.000 0.582 68 Y N -0.509 119.825 120.300 0.057 0.000 2.588 68 Y HA 0.803 5.353 4.550 -0.000 0.000 0.343 68 Y C -1.383 174.685 175.900 0.279 0.000 1.065 68 Y CA -1.861 56.266 58.100 0.045 0.000 1.038 68 Y CB 2.099 40.355 38.460 -0.340 0.000 1.297 68 Y HN 0.615 nan 8.280 nan 0.000 0.467 69 E N 1.835 122.331 120.200 0.495 0.000 2.381 69 E HA 0.181 4.531 4.350 -0.000 0.000 0.286 69 E C -2.514 174.191 176.600 0.174 0.000 0.960 69 E CA -0.641 55.939 56.400 0.300 0.000 0.793 69 E CB 1.639 31.400 29.700 0.102 0.000 1.225 69 E HN 0.847 nan 8.360 nan 0.000 0.420 70 W N 7.736 129.000 121.300 -0.060 0.000 2.317 70 W HA 0.255 4.915 4.660 -0.000 0.000 0.290 70 W C -1.648 174.844 176.519 -0.046 0.000 0.937 70 W CA -0.772 56.429 57.345 -0.241 0.000 1.790 70 W CB 0.013 29.119 29.460 -0.591 0.000 1.847 70 W HN 0.582 nan 8.180 nan 0.000 0.411 71 Y N 7.540 127.833 120.300 -0.013 0.000 2.597 71 Y HA 0.097 4.647 4.550 -0.000 0.000 0.336 71 Y C -1.077 174.875 175.900 0.087 0.000 1.216 71 Y CA -0.544 57.561 58.100 0.009 0.000 1.463 71 Y CB 0.964 39.372 38.460 -0.087 0.000 1.303 71 Y HN 0.201 nan 8.280 nan 0.000 0.576 72 P HA -0.027 nan 4.420 nan 0.000 0.239 72 P C 0.417 177.615 177.300 -0.171 0.000 1.188 72 P CA 0.624 63.304 63.100 -0.701 0.000 0.794 72 P CB 0.458 31.622 31.700 -0.893 0.000 0.937 73 E N 1.667 121.872 120.200 0.008 0.000 3.661 73 E HA -0.084 4.266 4.350 -0.000 0.000 0.496 73 E C 0.122 176.775 176.600 0.088 0.000 0.758 73 E CA 0.571 56.992 56.400 0.035 0.000 3.172 73 E CB -1.124 28.578 29.700 0.004 0.000 1.108 73 E HN -0.084 nan 8.360 nan 0.000 0.458 74 V N 0.288 120.299 119.914 0.161 0.000 2.493 74 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 74 V C 0.304 176.561 176.094 0.272 0.000 1.016 74 V CA 0.295 62.750 62.300 0.258 0.000 1.097 74 V CB 0.252 32.345 31.823 0.450 0.000 0.947 74 V HN 0.361 nan 8.190 nan 0.000 0.479 75 S N 2.810 118.578 115.700 0.113 0.000 2.594 75 S HA 0.684 5.154 4.470 -0.000 0.000 0.296 75 S C -1.206 173.266 174.600 -0.212 0.000 1.124 75 S CA -0.443 57.732 58.200 -0.042 0.000 1.011 75 S CB 1.585 64.746 63.200 -0.065 0.000 1.016 75 S HN 1.073 nan 8.310 nan 0.000 0.485 76 D N 1.585 121.667 120.400 -0.530 0.000 2.720 76 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 76 D C -1.969 173.958 176.300 -0.623 0.000 1.218 76 D CA -0.310 53.355 54.000 -0.560 0.000 0.748 76 D CB 1.491 42.008 40.800 -0.472 0.000 1.387 76 D HN 0.440 nan 8.370 nan 0.000 0.438 77 D N 2.007 122.258 120.400 -0.249 0.000 2.317 77 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 77 D C 0.352 176.677 176.300 0.042 0.000 1.174 77 D CA 0.177 54.154 54.000 -0.037 0.000 0.866 77 D CB 0.472 41.307 40.800 0.058 0.000 1.127 77 D HN 0.233 nan 8.370 nan 0.000 0.467 82 T N 5.427 119.980 114.554 -0.001 0.000 2.859 82 T HA 0.760 5.110 4.350 -0.000 0.000 0.281 82 T C -0.535 174.142 174.700 -0.038 0.000 1.005 82 T CA -0.595 61.513 62.100 0.012 0.000 1.025 82 T CB 1.565 70.440 68.868 0.012 0.000 0.977 82 T HN 0.408 nan 8.240 nan 0.000 0.458 83 I N 2.198 122.754 120.570 -0.024 0.000 2.436 83 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 83 I C -0.210 175.782 176.117 -0.209 0.000 1.010 83 I CA -0.734 60.462 61.300 -0.174 0.000 1.098 83 I CB 2.186 40.066 38.000 -0.199 0.000 1.266 83 I HN 0.692 nan 8.210 nan 0.000 0.434 84 S N 3.536 119.034 115.700 -0.336 0.000 2.599 84 S HA 0.314 4.784 4.470 -0.000 0.000 0.287 84 S C -0.641 173.731 174.600 -0.381 0.000 1.105 84 S CA -0.739 57.317 58.200 -0.239 0.000 0.899 84 S CB 2.278 65.435 63.200 -0.070 0.000 1.100 84 S HN 0.558 nan 8.310 nan 0.000 0.482 85 E N 0.679 120.781 120.200 -0.164 0.000 2.502 85 E HA 0.181 4.530 4.350 -0.000 0.000 0.261 85 E C 1.236 177.756 176.600 -0.133 0.000 0.974 85 E CA 1.640 57.978 56.400 -0.102 0.000 0.936 85 E CB 0.324 30.070 29.700 0.077 0.000 0.926 85 E HN 1.042 nan 8.360 nan 0.000 0.459 86 G N 4.484 113.192 108.800 -0.155 0.000 2.225 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 86 G C 0.108 174.912 174.900 -0.160 0.000 0.988 86 G CA 0.322 45.345 45.100 -0.129 0.000 0.625 86 G HN 0.599 nan 8.290 nan 0.000 0.527 87 D N 0.417 120.680 120.400 -0.228 0.000 2.368 87 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 87 D C 0.408 176.568 176.300 -0.233 0.000 1.169 87 D CA 0.852 54.715 54.000 -0.228 0.000 0.906 87 D CB 1.371 42.000 40.800 -0.285 0.000 1.187 87 D HN 0.195 nan 8.370 nan 0.000 0.435 88 S N 1.006 116.597 115.700 -0.181 0.000 2.474 88 S HA 0.449 4.919 4.470 -0.000 0.000 0.321 88 S C -0.847 173.663 174.600 -0.149 0.000 1.080 88 S CA -0.878 57.234 58.200 -0.146 0.000 1.106 88 S CB 0.046 63.190 63.200 -0.093 0.000 0.984 88 S HN 0.203 nan 8.310 nan 0.000 0.464 89 I N 4.832 125.311 120.570 -0.152 0.000 2.355 89 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 89 I C 0.285 176.404 176.117 0.003 0.000 0.999 89 I CA -0.447 60.785 61.300 -0.114 0.000 1.163 89 I CB 1.209 39.089 38.000 -0.201 0.000 1.316 89 I HN 0.728 nan 8.210 nan 0.000 0.454 90 Q N 6.887 126.685 119.800 -0.002 0.000 2.294 90 Q HA 0.542 4.882 4.340 -0.000 0.000 0.257 90 Q C -1.164 174.872 176.000 0.060 0.000 0.955 90 Q CA -0.323 55.505 55.803 0.041 0.000 0.936 90 Q CB 1.083 29.831 28.738 0.017 0.000 1.188 90 Q HN 0.574 nan 8.270 nan 0.000 0.420 91 M N 2.050 121.722 119.600 0.120 0.000 2.456 91 M HA 0.500 4.980 4.480 -0.000 0.000 0.324 91 M C -0.809 175.561 176.300 0.116 0.000 1.124 91 M CA -0.658 54.716 55.300 0.123 0.000 0.959 91 M CB 2.430 35.138 32.600 0.181 0.000 1.692 91 M HN 0.522 nan 8.290 nan 0.000 0.444 92 S N 1.714 117.472 115.700 0.096 0.000 2.535 92 S HA 0.789 5.258 4.470 -0.000 0.000 0.272 92 S C -1.561 173.099 174.600 0.099 0.000 1.149 92 S CA -0.749 57.504 58.200 0.088 0.000 0.888 92 S CB 1.528 64.775 63.200 0.078 0.000 1.110 92 S HN 0.694 nan 8.310 nan 0.000 0.463 93 V N 1.274 121.234 119.914 0.075 0.000 2.962 93 V HA 0.960 5.080 4.120 -0.000 0.000 0.313 93 V C -0.576 175.567 176.094 0.082 0.000 1.099 93 V CA -0.497 61.859 62.300 0.094 0.000 0.971 93 V CB 1.649 33.499 31.823 0.045 0.000 1.028 93 V HN 0.781 nan 8.190 nan 0.000 0.430 94 T N 2.566 117.191 114.554 0.119 0.000 2.916 94 T HA 0.797 5.146 4.350 -0.000 0.000 0.298 94 T C -0.411 174.374 174.700 0.141 0.000 1.031 94 T CA 0.035 62.204 62.100 0.115 0.000 0.993 94 T CB 1.628 70.567 68.868 0.118 0.000 1.045 94 T HN 1.417 nan 8.240 nan 0.000 0.454 95 A N 1.947 124.838 122.820 0.119 0.000 2.293 95 A HA 0.558 4.878 4.320 -0.000 0.000 0.312 95 A C 1.216 178.884 177.584 0.141 0.000 1.309 95 A CA -0.655 51.468 52.037 0.142 0.000 0.839 95 A CB 0.171 19.219 19.000 0.080 0.000 1.155 95 A HN 0.892 nan 8.150 nan 0.000 0.501 96 T N -0.841 113.809 114.554 0.161 0.000 3.055 96 T HA 0.239 4.588 4.350 -0.000 0.000 0.265 96 T C 0.844 175.613 174.700 0.114 0.000 1.111 96 T CA 0.883 63.056 62.100 0.122 0.000 1.118 96 T CB -0.480 68.456 68.868 0.112 0.000 0.909 96 T HN 1.563 nan 8.240 nan 0.000 0.501 97 S N -0.391 115.397 115.700 0.145 0.000 2.655 97 S HA 0.350 4.819 4.470 -0.000 0.000 0.266 97 S C -0.994 173.712 174.600 0.178 0.000 1.149 97 S CA -0.676 57.602 58.200 0.129 0.000 0.818 97 S CB 0.811 64.076 63.200 0.108 0.000 1.130 97 S HN -0.099 nan 8.310 nan 0.000 0.476 98 D N 1.142 121.633 120.400 0.153 0.000 2.350 98 D HA 0.094 4.734 4.640 -0.000 0.000 0.216 98 D C 1.471 177.964 176.300 0.321 0.000 0.968 98 D CA 1.861 55.973 54.000 0.187 0.000 0.894 98 D CB -0.121 40.755 40.800 0.127 0.000 0.909 98 D HN 0.751 nan 8.370 nan 0.000 0.520 99 T N -3.608 111.111 114.554 0.276 0.000 3.111 99 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 99 T C 0.399 175.131 174.700 0.054 0.000 0.983 99 T CA -0.425 61.797 62.100 0.203 0.000 0.900 99 T CB 0.133 69.037 68.868 0.059 0.000 1.132 99 T HN 0.027 nan 8.240 nan 0.000 0.531 100 S N -0.646 115.202 115.700 0.246 0.000 2.546 100 S HA 0.926 5.396 4.470 -0.000 0.000 0.274 100 S C -0.220 174.606 174.600 0.377 0.000 1.121 100 S CA -0.271 58.042 58.200 0.189 0.000 0.887 100 S CB 2.105 65.371 63.200 0.110 0.000 1.094 100 S HN 0.978 nan 8.310 nan 0.000 0.474 101 G N 0.778 109.830 108.800 0.419 0.000 2.356 101 G HA2 0.652 4.611 3.960 -0.000 0.000 0.281 101 G HA3 0.652 4.611 3.960 -0.000 0.000 0.281 101 G C -1.005 174.194 174.900 0.498 0.000 1.246 101 G CA -0.055 45.301 45.100 0.426 0.000 0.889 101 G HN 2.005 nan 8.290 nan 0.000 0.486 102 S N -1.654 114.322 115.700 0.461 0.000 2.596 102 S HA 0.925 5.395 4.470 -0.000 0.000 0.270 102 S C -0.735 174.120 174.600 0.424 0.000 1.155 102 S CA 0.124 58.581 58.200 0.430 0.000 0.827 102 S CB 1.554 64.870 63.200 0.194 0.000 1.130 102 S HN 2.456 nan 8.310 nan 0.000 0.467 103 A N 0.788 123.860 122.820 0.420 0.000 2.393 103 A HA 0.880 5.200 4.320 -0.000 0.000 0.306 103 A C -0.598 177.171 177.584 0.308 0.000 1.050 103 A CA -0.712 51.561 52.037 0.394 0.000 0.724 103 A CB 1.708 21.045 19.000 0.563 0.000 1.248 103 A HN 0.889 nan 8.150 nan 0.000 0.424 104 T N 1.948 116.616 114.554 0.189 0.000 2.916 104 T HA 0.568 4.918 4.350 -0.000 0.000 0.298 104 T C -1.531 173.139 174.700 -0.049 0.000 1.031 104 T CA -0.282 61.831 62.100 0.021 0.000 0.993 104 T CB 1.217 70.090 68.868 0.008 0.000 1.045 104 T HN 0.484 nan 8.240 nan 0.000 0.454 105 L N 2.869 123.927 121.223 -0.274 0.000 2.376 105 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 105 L C -0.471 176.260 176.870 -0.232 0.000 0.987 105 L CA -0.387 54.314 54.840 -0.231 0.000 0.828 105 L CB 1.597 43.450 42.059 -0.343 0.000 1.249 105 L HN 0.709 nan 8.230 nan 0.000 0.409 106 E N 3.421 123.545 120.200 -0.127 0.000 2.218 106 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 106 E C -0.956 175.582 176.600 -0.104 0.000 0.879 106 E CA -0.612 55.719 56.400 -0.116 0.000 0.762 106 E CB 1.117 30.769 29.700 -0.080 0.000 1.166 106 E HN 0.484 nan 8.360 nan 0.000 0.415 107 N N 5.854 124.484 118.700 -0.117 0.000 2.448 107 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 107 N C 0.816 176.268 175.510 -0.098 0.000 1.136 107 N CA 0.067 53.041 53.050 -0.126 0.000 0.953 107 N CB 0.519 38.927 38.487 -0.132 0.000 1.251 107 N HN 0.687 nan 8.380 nan 0.000 0.502 108 L N 1.877 123.047 121.223 -0.089 0.000 2.362 108 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 108 L C 1.695 178.524 176.870 -0.069 0.000 1.134 108 L CA 0.840 55.639 54.840 -0.068 0.000 0.807 108 L CB -0.304 41.721 42.059 -0.056 0.000 0.927 108 L HN 0.428 nan 8.230 nan 0.000 0.447 109 T N -1.592 112.910 114.554 -0.086 0.000 2.937 109 T HA -0.091 4.259 4.350 -0.000 0.000 0.260 109 T C 1.924 176.584 174.700 -0.067 0.000 1.051 109 T CA 1.696 63.749 62.100 -0.079 0.000 1.141 109 T CB -0.081 68.728 68.868 -0.098 0.000 0.879 109 T HN 0.513 nan 8.240 nan 0.000 0.459 110 T N -1.571 112.940 114.554 -0.072 0.000 3.037 110 T HA 0.423 4.773 4.350 -0.000 0.000 0.251 110 T C 1.803 176.474 174.700 -0.049 0.000 1.079 110 T CA 0.758 62.823 62.100 -0.057 0.000 1.067 110 T CB 0.104 68.936 68.868 -0.059 0.000 0.948 110 T HN 0.473 nan 8.240 nan 0.000 0.496 111 G N 1.360 110.127 108.800 -0.054 0.000 2.141 111 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 111 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 111 G C -0.240 174.630 174.900 -0.050 0.000 0.982 111 G CA 0.034 45.106 45.100 -0.047 0.000 0.662 111 G HN 0.709 nan 8.290 nan 0.000 0.527 112 Q N -0.355 119.408 119.800 -0.060 0.000 2.227 112 Q HA 0.725 5.065 4.340 -0.000 0.000 0.245 112 Q C -0.015 175.931 176.000 -0.090 0.000 0.926 112 Q CA -0.297 55.467 55.803 -0.065 0.000 0.895 112 Q CB 1.686 30.388 28.738 -0.059 0.000 1.230 112 Q HN 0.310 nan 8.270 nan 0.000 0.450 113 K N 0.662 121.002 120.400 -0.100 0.000 2.543 113 K HA 0.524 4.844 4.320 -0.000 0.000 0.255 113 K C -1.668 174.826 176.600 -0.178 0.000 0.934 113 K CA -0.634 55.567 56.287 -0.142 0.000 0.810 113 K CB 1.881 34.319 32.500 -0.104 0.000 1.315 113 K HN 0.528 nan 8.250 nan 0.000 0.433 114 V N -0.360 119.359 119.914 -0.325 0.000 2.962 114 V HA 0.886 5.006 4.120 -0.000 0.000 0.313 114 V C -0.870 174.947 176.094 -0.462 0.000 1.099 114 V CA -0.552 61.502 62.300 -0.409 0.000 0.971 114 V CB 1.491 32.896 31.823 -0.697 0.000 1.028 114 V HN 0.917 nan 8.190 nan 0.000 0.430 115 S N 1.367 116.985 115.700 -0.136 0.000 2.565 115 S HA 0.881 5.350 4.470 -0.000 0.000 0.269 115 S C -1.168 173.482 174.600 0.083 0.000 1.153 115 S CA -0.860 57.350 58.200 0.017 0.000 0.835 115 S CB 2.230 65.414 63.200 -0.027 0.000 1.122 115 S HN 1.372 nan 8.310 nan 0.000 0.462 116 K N 0.395 120.764 120.400 -0.051 0.000 2.468 116 K HA 0.697 5.017 4.320 -0.000 0.000 0.252 116 K C -1.168 175.107 176.600 -0.541 0.000 0.932 116 K CA -0.242 55.766 56.287 -0.466 0.000 0.794 116 K CB 2.300 34.138 32.500 -1.104 0.000 1.241 116 K HN 0.750 nan 8.250 nan 0.000 0.428 117 S N 3.817 119.207 115.700 -0.516 0.000 2.525 117 S HA 0.723 5.192 4.470 -0.000 0.000 0.290 117 S C -1.199 173.072 174.600 -0.549 0.000 1.152 117 S CA -0.558 57.440 58.200 -0.336 0.000 1.072 117 S CB 0.120 63.222 63.200 -0.163 0.000 1.027 117 S HN 0.401 nan 8.310 nan 0.000 0.500 118 F N 2.014 121.939 119.950 -0.042 0.000 2.532 118 F HA 0.704 5.231 4.527 -0.000 0.000 0.321 118 F C 0.606 176.287 175.800 -0.197 0.000 1.089 118 F CA -0.563 57.342 58.000 -0.158 0.000 0.926 118 F CB 2.302 41.175 39.000 -0.211 0.000 1.168 118 F HN 0.489 nan 8.300 nan 0.000 0.459 119 S N 1.005 116.654 115.700 -0.085 0.000 2.550 119 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 119 S C -0.730 173.780 174.600 -0.150 0.000 1.145 119 S CA -0.893 57.245 58.200 -0.103 0.000 0.852 119 S CB 0.917 64.081 63.200 -0.060 0.000 1.119 119 S HN 0.742 nan 8.310 nan 0.000 0.465 120 N N 1.513 120.142 118.700 -0.118 0.000 2.708 120 N HA -0.130 4.609 4.740 -0.000 0.000 0.249 120 N C -0.923 174.492 175.510 -0.158 0.000 1.097 120 N CA 0.805 53.793 53.050 -0.103 0.000 0.710 120 N CB -0.735 37.708 38.487 -0.073 0.000 1.032 120 N HN 0.579 nan 8.380 nan 0.000 0.551 121 E N 0.476 120.506 120.200 -0.284 0.000 2.271 121 E HA 0.063 4.413 4.350 -0.000 0.000 0.255 121 E C 1.337 177.849 176.600 -0.146 0.000 1.177 121 E CA 0.214 56.380 56.400 -0.390 0.000 0.946 121 E CB 0.400 29.520 29.700 -0.967 0.000 1.009 121 E HN 0.499 nan 8.360 nan 0.000 0.451 122 S N 1.610 117.250 115.700 -0.100 0.000 2.310 122 S HA -0.052 4.418 4.470 -0.000 0.000 0.205 122 S C 1.244 175.843 174.600 -0.002 0.000 1.020 122 S CA -0.087 58.093 58.200 -0.034 0.000 0.939 122 S CB -0.140 63.038 63.200 -0.037 0.000 0.919 122 S HN 0.266 nan 8.310 nan 0.000 0.501 123 S N 2.187 117.877 115.700 -0.016 0.000 3.737 123 S HA 0.465 4.935 4.470 -0.000 0.000 0.182 123 S C 0.466 175.083 174.600 0.027 0.000 1.072 123 S CA 0.350 58.546 58.200 -0.007 0.000 1.014 123 S CB -1.257 61.923 63.200 -0.032 0.000 1.471 123 S HN 1.133 nan 8.310 nan 0.000 0.447 124 G N 1.202 110.050 108.800 0.081 0.000 2.951 124 G HA2 0.077 4.037 3.960 -0.000 0.000 0.508 124 G HA3 0.077 4.037 3.960 -0.000 0.000 0.508 124 G C -0.426 174.661 174.900 0.312 0.000 1.203 124 G CA -0.546 44.647 45.100 0.154 0.000 1.209 124 G HN 0.574 nan 8.290 nan 0.000 0.552 125 S N 1.857 117.696 115.700 0.232 0.000 2.681 125 S HA 0.882 5.352 4.470 -0.000 0.000 0.299 125 S C 0.480 175.188 174.600 0.180 0.000 1.113 125 S CA -1.041 57.334 58.200 0.291 0.000 1.013 125 S CB 2.052 65.366 63.200 0.191 0.000 1.076 125 S HN 0.795 nan 8.310 nan 0.000 0.534 126 L N 0.498 121.810 121.223 0.148 0.000 2.439 126 L HA 0.338 4.678 4.340 -0.000 0.000 0.261 126 L C 0.576 177.472 176.870 0.044 0.000 1.153 126 L CA -0.921 53.921 54.840 0.002 0.000 0.808 126 L CB 0.692 42.692 42.059 -0.099 0.000 1.126 126 L HN 0.915 nan 8.230 nan 0.000 0.460 127 c N -0.964 117.654 118.600 0.030 0.000 2.700 127 c HA 0.157 4.727 4.570 -0.000 0.000 0.297 127 c C 1.184 175.298 174.090 0.039 0.000 1.293 127 c CA -0.408 55.943 56.329 0.038 0.000 1.756 127 c CB -0.452 42.081 42.510 0.039 0.000 2.210 127 c HN 0.967 nan 8.230 nan 0.000 0.553 128 R N 0.624 121.159 120.500 0.058 0.000 3.531 128 R HA -0.162 4.178 4.340 -0.000 0.000 0.280 128 R C 0.680 177.060 176.300 0.133 0.000 1.130 128 R CA 0.934 57.102 56.100 0.112 0.000 0.757 128 R CB -2.585 27.757 30.300 0.071 0.000 1.218 128 R HN 0.769 nan 8.270 nan 0.000 0.454 129 T N -4.262 110.396 114.554 0.173 0.000 3.023 129 T HA 0.153 4.502 4.350 -0.000 0.000 0.253 129 T C 0.503 175.473 174.700 0.450 0.000 1.038 129 T CA -0.272 61.922 62.100 0.157 0.000 0.962 129 T CB 0.377 69.286 68.868 0.069 0.000 1.018 129 T HN 0.122 nan 8.240 nan 0.000 0.521 130 N N 1.345 120.308 118.700 0.438 0.000 2.238 130 N HA 0.711 5.451 4.740 -0.000 0.000 0.302 130 N C -1.525 173.910 175.510 -0.124 0.000 1.072 130 N CA -0.503 52.686 53.050 0.231 0.000 0.792 130 N CB 2.142 40.713 38.487 0.140 0.000 1.425 130 N HN 0.395 nan 8.380 nan 0.000 0.478 131 A N 1.029 123.539 122.820 -0.517 0.000 2.393 131 A HA 0.696 5.016 4.320 -0.000 0.000 0.306 131 A C -0.746 176.553 177.584 -0.475 0.000 1.050 131 A CA -0.590 51.016 52.037 -0.718 0.000 0.724 131 A CB 1.527 19.777 19.000 -1.249 0.000 1.248 131 A HN 0.673 nan 8.150 nan 0.000 0.424 132 E N 1.193 121.039 120.200 -0.589 0.000 2.412 132 E HA 0.609 4.959 4.350 -0.000 0.000 0.279 132 E C -2.015 173.897 176.600 -1.148 0.000 0.984 132 E CA -0.628 55.401 56.400 -0.618 0.000 0.788 132 E CB 1.368 30.851 29.700 -0.361 0.000 1.277 132 E HN 0.337 nan 8.360 nan 0.000 0.455 133 F N 1.435 120.975 119.950 -0.683 0.000 2.496 133 F HA 0.498 5.025 4.527 -0.000 0.000 0.341 133 F C -0.264 174.883 175.800 -1.089 0.000 1.134 133 F CA -0.750 56.562 58.000 -1.146 0.000 0.968 133 F CB 1.341 39.587 39.000 -1.258 0.000 1.205 133 F HN 0.261 nan 8.300 nan 0.000 0.436 134 I N 4.616 124.536 120.570 -1.082 0.000 2.730 134 I HA 0.446 4.616 4.170 -0.000 0.000 0.298 134 I C -0.697 175.131 176.117 -0.482 0.000 1.089 134 I CA -0.829 59.926 61.300 -0.908 0.000 1.041 134 I CB 2.345 39.261 38.000 -1.806 0.000 1.235 134 I HN 0.312 nan 8.210 nan 0.000 0.423 135 I N 3.722 124.210 120.570 -0.136 0.000 2.378 135 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 135 I C 0.081 176.259 176.117 0.101 0.000 0.992 135 I CA -0.412 60.947 61.300 0.099 0.000 1.154 135 I CB 1.469 39.669 38.000 0.334 0.000 1.315 135 I HN 0.649 nan 8.210 nan 0.000 0.448 136 E N 4.432 124.741 120.200 0.181 0.000 2.317 136 E HA 0.272 4.622 4.350 -0.000 0.000 0.270 136 E C -1.430 175.386 176.600 0.360 0.000 0.885 136 E CA -0.607 55.950 56.400 0.262 0.000 0.760 136 E CB 2.293 32.194 29.700 0.335 0.000 1.227 136 E HN 0.441 nan 8.360 nan 0.000 0.434 137 D N 4.093 124.607 120.400 0.191 0.000 2.456 137 D HA 0.177 4.817 4.640 -0.000 0.000 0.219 137 D C -0.573 175.864 176.300 0.229 0.000 1.126 137 D CA -0.404 53.667 54.000 0.118 0.000 0.890 137 D CB -0.322 40.337 40.800 -0.235 0.000 1.025 137 D HN 0.329 nan 8.370 nan 0.000 0.511 138 F N 0.893 120.973 119.950 0.217 0.000 2.352 138 F HA 0.568 5.095 4.527 -0.000 0.000 0.304 138 F C 0.525 176.439 175.800 0.190 0.000 1.215 138 F CA -0.844 57.260 58.000 0.173 0.000 1.121 138 F CB 0.435 39.421 39.000 -0.022 0.000 1.329 138 F HN 0.058 nan 8.300 nan 0.000 0.528 139 E N -0.478 119.927 120.200 0.341 0.000 2.212 139 E HA 0.333 4.683 4.350 -0.000 0.000 0.270 139 E C -1.444 175.247 176.600 0.152 0.000 0.956 139 E CA -0.956 55.489 56.400 0.074 0.000 0.825 139 E CB 1.797 31.400 29.700 -0.162 0.000 1.167 139 E HN 0.545 nan 8.360 nan 0.000 0.400 140 E N 1.187 121.415 120.200 0.046 0.000 2.191 140 E HA 0.320 4.670 4.350 -0.000 0.000 0.263 140 E C -1.753 174.842 176.600 -0.009 0.000 0.881 140 E CA -0.467 55.971 56.400 0.064 0.000 0.757 140 E CB 0.730 30.480 29.700 0.084 0.000 1.147 140 E HN 0.433 nan 8.360 nan 0.000 0.414 141 c N 4.109 122.702 118.600 -0.012 0.000 2.562 141 c HA 0.585 5.155 4.570 -0.000 0.000 0.332 141 c C 0.153 174.233 174.090 -0.018 0.000 1.201 141 c CA -1.013 55.298 56.329 -0.029 0.000 1.803 141 c CB 0.802 43.291 42.510 -0.034 0.000 2.328 141 c HN 0.952 nan 8.230 nan 0.000 0.500 142 N N 0.641 119.330 118.700 -0.019 0.000 2.328 142 N HA 0.160 4.900 4.740 -0.000 0.000 0.277 142 N C 0.796 176.296 175.510 -0.016 0.000 1.286 142 N CA -0.321 52.720 53.050 -0.014 0.000 0.949 142 N CB -0.134 38.345 38.487 -0.013 0.000 1.136 142 N HN 0.540 nan 8.380 nan 0.000 0.550 143 S N -0.428 115.264 115.700 -0.014 0.000 2.359 143 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 143 S C 1.007 175.597 174.600 -0.017 0.000 1.039 143 S CA 1.554 59.744 58.200 -0.015 0.000 1.042 143 S CB -0.796 62.396 63.200 -0.013 0.000 0.915 143 S HN 0.831 nan 8.310 nan 0.000 0.439 144 N N 0.757 119.447 118.700 -0.016 0.000 2.327 144 N HA 0.195 4.935 4.740 -0.000 0.000 0.231 144 N C 0.944 176.443 175.510 -0.018 0.000 1.130 144 N CA 0.694 53.734 53.050 -0.016 0.000 0.845 144 N CB -0.076 38.403 38.487 -0.014 0.000 1.073 144 N HN 0.466 nan 8.380 nan 0.000 0.496 145 G N 1.071 109.859 108.800 -0.020 0.000 2.200 145 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.268 145 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.268 145 G C 1.098 175.983 174.900 -0.024 0.000 0.986 145 G CA 1.097 46.184 45.100 -0.022 0.000 0.677 145 G HN 0.658 nan 8.290 nan 0.000 0.532 146 S N -1.409 114.278 115.700 -0.021 0.000 2.453 146 S HA 0.184 4.654 4.470 -0.000 0.000 0.231 146 S C 0.654 175.240 174.600 -0.024 0.000 1.005 146 S CA 1.257 59.445 58.200 -0.020 0.000 0.949 146 S CB 0.400 63.591 63.200 -0.015 0.000 0.774 146 S HN 0.579 nan 8.310 nan 0.000 0.510 147 D N 0.005 120.388 120.400 -0.029 0.000 2.479 147 D HA 0.420 5.060 4.640 -0.000 0.000 0.246 147 D C -1.735 174.534 176.300 -0.051 0.000 1.336 147 D CA -0.514 53.465 54.000 -0.036 0.000 0.967 147 D CB 1.127 41.913 40.800 -0.025 0.000 1.275 147 D HN 0.210 nan 8.370 nan 0.000 0.577 148 c N 3.672 122.224 118.600 -0.080 0.000 2.455 148 c HA 0.718 5.288 4.570 -0.000 0.000 0.320 148 c C -0.306 173.671 174.090 -0.188 0.000 1.226 148 c CA -0.652 55.603 56.329 -0.124 0.000 1.569 148 c CB 1.158 43.581 42.510 -0.145 0.000 2.200 148 c HN 0.504 nan 8.230 nan 0.000 0.491 149 E N 0.962 121.041 120.200 -0.202 0.000 2.383 149 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 149 E C -1.462 174.983 176.600 -0.258 0.000 0.918 149 E CA -0.568 55.695 56.400 -0.227 0.000 0.764 149 E CB 1.825 31.482 29.700 -0.072 0.000 1.252 149 E HN 0.492 nan 8.360 nan 0.000 0.449 150 F N 1.362 121.309 119.950 -0.005 0.000 2.443 150 F HA 0.089 4.616 4.527 -0.000 0.000 0.353 150 F C 0.960 176.724 175.800 -0.059 0.000 1.101 150 F CA -0.763 57.218 58.000 -0.032 0.000 1.226 150 F CB 0.697 39.679 39.000 -0.029 0.000 1.140 150 F HN 0.165 nan 8.300 nan 0.000 0.557 151 V N 1.835 121.763 119.914 0.022 0.000 2.924 151 V HA 0.303 4.423 4.120 -0.000 0.000 0.305 151 V C -2.522 173.581 176.094 0.014 0.000 1.073 151 V CA -2.223 60.036 62.300 -0.069 0.000 1.098 151 V CB 0.178 31.790 31.823 -0.351 0.000 1.000 151 V HN 0.481 nan 8.190 nan 0.000 0.484 152 P HA 0.166 nan 4.420 nan 0.000 0.268 152 P C -0.782 176.604 177.300 0.143 0.000 1.204 152 P CA 0.133 63.295 63.100 0.104 0.000 0.768 152 P CB 0.125 31.875 31.700 0.085 0.000 0.842 153 F N 2.896 122.865 119.950 0.032 0.000 2.445 153 F HA 0.405 4.932 4.527 -0.000 0.000 0.359 153 F C 0.640 176.529 175.800 0.149 0.000 1.101 153 F CA -0.612 57.439 58.000 0.084 0.000 1.177 153 F CB 0.461 39.552 39.000 0.151 0.000 1.110 153 F HN 0.311 nan 8.300 nan 0.000 0.522 154 A N 4.328 127.035 122.820 -0.187 0.000 2.366 154 A HA 0.415 4.734 4.320 -0.000 0.000 0.249 154 A C -0.059 177.284 177.584 -0.402 0.000 1.084 154 A CA -0.119 51.831 52.037 -0.144 0.000 0.794 154 A CB 0.139 19.171 19.000 0.053 0.000 1.034 154 A HN 0.828 nan 8.150 nan 0.000 0.491 155 S N 0.105 115.468 115.700 -0.562 0.000 2.610 155 S HA 0.771 5.241 4.470 -0.000 0.000 0.273 155 S C -0.424 173.751 174.600 -0.708 0.000 1.274 155 S CA -0.345 57.016 58.200 -1.399 0.000 1.023 155 S CB 0.448 63.063 63.200 -0.974 0.000 0.962 155 S HN 1.314 nan 8.310 nan 0.000 0.523 156 F N -1.328 118.166 119.950 -0.760 0.000 2.613 156 F HA 0.874 5.401 4.527 -0.000 0.000 0.310 156 F C -0.503 175.129 175.800 -0.280 0.000 1.085 156 F CA -0.934 56.777 58.000 -0.481 0.000 0.945 156 F CB 1.531 40.117 39.000 -0.689 0.000 1.298 156 F HN 0.724 nan 8.300 nan 0.000 0.455 157 S N 2.310 117.999 115.700 -0.019 0.000 2.535 157 S HA 0.688 5.158 4.470 -0.000 0.000 0.272 157 S C -3.082 171.511 174.600 -0.011 0.000 1.149 157 S CA -1.061 57.128 58.200 -0.020 0.000 0.888 157 S CB 2.116 65.279 63.200 -0.062 0.000 1.110 157 S HN 0.682 nan 8.310 nan 0.000 0.463 158 P HA 0.408 nan 4.420 nan 0.000 0.307 158 P C -0.439 176.913 177.300 0.087 0.000 1.306 158 P CA -0.392 62.719 63.100 0.018 0.000 0.742 158 P CB 0.154 31.854 31.700 -0.001 0.000 1.349 159 A N -0.346 122.527 122.820 0.088 0.000 2.520 159 A HA 0.210 4.530 4.320 -0.000 0.000 0.235 159 A C 0.196 177.840 177.584 0.100 0.000 1.065 159 A CA -0.147 51.990 52.037 0.167 0.000 0.764 159 A CB -0.634 18.430 19.000 0.106 0.000 1.002 159 A HN 0.288 nan 8.150 nan 0.000 0.502 160 V N 3.381 123.357 119.914 0.104 0.000 2.385 160 V HA 0.218 4.337 4.120 -0.000 0.000 0.269 160 V C 0.189 176.205 176.094 -0.131 0.000 1.043 160 V CA -0.028 62.191 62.300 -0.135 0.000 0.906 160 V CB 0.584 32.204 31.823 -0.337 0.000 0.995 160 V HN 0.912 nan 8.190 nan 0.000 0.467 161 E N 4.637 124.742 120.200 -0.159 0.000 2.165 161 E HA 0.424 4.774 4.350 -0.000 0.000 0.266 161 E C -1.374 175.140 176.600 -0.144 0.000 0.889 161 E CA -0.523 55.824 56.400 -0.089 0.000 0.756 161 E CB 1.895 31.581 29.700 -0.024 0.000 1.131 161 E HN 0.513 nan 8.360 nan 0.000 0.411 162 F N 2.293 122.236 119.950 -0.011 0.000 2.390 162 F HA 0.149 4.676 4.527 -0.000 0.000 0.361 162 F C 1.033 176.780 175.800 -0.088 0.000 1.124 162 F CA -0.388 57.598 58.000 -0.024 0.000 1.149 162 F CB 0.841 39.811 39.000 -0.050 0.000 1.160 162 F HN 0.228 nan 8.300 nan 0.000 0.501 163 T N -1.074 113.532 114.554 0.087 0.000 2.945 163 T HA 0.325 4.674 4.350 -0.000 0.000 0.286 163 T C -0.209 174.500 174.700 0.015 0.000 1.025 163 T CA -0.934 61.178 62.100 0.021 0.000 1.039 163 T CB 1.488 70.360 68.868 0.007 0.000 1.068 163 T HN 0.526 nan 8.240 nan 0.000 0.497 164 D N -0.386 120.006 120.400 -0.014 0.000 2.708 164 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 164 D C -0.113 176.179 176.300 -0.013 0.000 1.146 164 D CA 0.171 54.166 54.000 -0.009 0.000 0.662 164 D CB -1.958 38.851 40.800 0.014 0.000 1.059 164 D HN 0.737 nan 8.370 nan 0.000 0.428 165 C N 0.620 119.858 119.300 -0.104 0.000 2.657 165 C HA 0.386 4.846 4.460 -0.000 0.000 0.420 165 C C 1.246 176.210 174.990 -0.044 0.000 1.323 165 C CA -0.091 58.807 59.018 -0.201 0.000 1.894 165 C CB 0.761 28.061 27.740 -0.733 0.000 2.681 165 C HN 0.483 nan 8.230 nan 0.000 0.613 166 S N 1.911 117.680 115.700 0.115 0.000 2.614 166 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 166 S C -1.269 173.437 174.600 0.176 0.000 1.161 166 S CA -0.451 57.818 58.200 0.115 0.000 0.969 166 S CB 0.916 64.170 63.200 0.089 0.000 1.059 166 S HN 0.590 nan 8.310 nan 0.000 0.482 167 V N 3.925 123.920 119.914 0.136 0.000 2.709 167 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 167 V C -0.119 176.055 176.094 0.134 0.000 1.062 167 V CA -0.579 61.787 62.300 0.110 0.000 0.901 167 V CB 2.177 34.035 31.823 0.060 0.000 1.003 167 V HN 1.026 nan 8.190 nan 0.000 0.425 168 T N 0.064 114.715 114.554 0.162 0.000 2.900 168 T HA 0.744 5.093 4.350 -0.000 0.000 0.295 168 T C -0.640 174.207 174.700 0.245 0.000 1.044 168 T CA -0.794 61.408 62.100 0.169 0.000 0.995 168 T CB 1.874 70.810 68.868 0.114 0.000 1.072 168 T HN 0.636 nan 8.240 nan 0.000 0.473 169 S N 1.491 117.295 115.700 0.174 0.000 2.647 169 S HA 0.452 4.922 4.470 -0.000 0.000 0.300 169 S C -0.792 173.832 174.600 0.040 0.000 1.129 169 S CA -0.506 57.750 58.200 0.094 0.000 1.029 169 S CB 0.110 63.309 63.200 -0.001 0.000 1.007 169 S HN 0.825 nan 8.310 nan 0.000 0.484 170 D N 3.659 124.075 120.400 0.026 0.000 2.697 170 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 170 D C 1.102 177.422 176.300 0.034 0.000 1.152 170 D CA 1.662 55.674 54.000 0.020 0.000 0.666 170 D CB -1.442 39.358 40.800 0.000 0.000 1.037 170 D HN 1.338 nan 8.370 nan 0.000 0.423 171 G N -0.625 108.205 108.800 0.049 0.000 2.322 171 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 171 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 171 G C 0.202 175.132 174.900 0.050 0.000 0.992 171 G CA 0.788 45.917 45.100 0.049 0.000 0.624 171 G HN 0.447 nan 8.290 nan 0.000 0.543 172 E N 1.262 121.492 120.200 0.051 0.000 2.283 172 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 172 E C 0.734 177.377 176.600 0.071 0.000 1.027 172 E CA 0.346 56.777 56.400 0.051 0.000 0.843 172 E CB 1.445 31.169 29.700 0.040 0.000 1.062 172 E HN 0.590 nan 8.360 nan 0.000 0.401 173 S N 1.145 116.884 115.700 0.066 0.000 2.564 173 S HA 0.312 4.782 4.470 -0.000 0.000 0.278 173 S C 0.157 174.809 174.600 0.086 0.000 1.333 173 S CA -0.788 57.459 58.200 0.078 0.000 1.048 173 S CB 0.784 64.019 63.200 0.059 0.000 0.900 173 S HN 0.192 nan 8.310 nan 0.000 0.505 174 V N 2.919 122.901 119.914 0.113 0.000 2.513 174 V HA 0.545 4.665 4.120 -0.000 0.000 0.299 174 V C 0.604 176.751 176.094 0.089 0.000 1.035 174 V CA -0.779 61.595 62.300 0.124 0.000 0.889 174 V CB 1.583 33.537 31.823 0.218 0.000 0.988 174 V HN 1.074 nan 8.190 nan 0.000 0.440 175 S N 3.366 119.106 115.700 0.067 0.000 2.592 175 S HA 0.296 4.766 4.470 -0.000 0.000 0.271 175 S C 0.612 175.233 174.600 0.036 0.000 1.326 175 S CA -0.418 57.805 58.200 0.039 0.000 1.024 175 S CB 0.819 64.037 63.200 0.029 0.000 0.921 175 S HN 0.523 nan 8.310 nan 0.000 0.527 176 L N 3.108 124.332 121.223 0.002 0.000 2.599 176 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 176 L C 1.616 178.485 176.870 -0.001 0.000 1.141 176 L CA 0.912 55.745 54.840 -0.012 0.000 0.877 176 L CB -0.991 41.020 42.059 -0.081 0.000 1.009 176 L HN 0.681 nan 8.230 nan 0.000 0.447 177 D N 0.162 120.566 120.400 0.006 0.000 2.154 177 D HA -0.275 4.365 4.640 -0.000 0.000 0.190 177 D C 1.348 177.657 176.300 0.016 0.000 1.003 177 D CA 1.754 55.760 54.000 0.009 0.000 0.849 177 D CB 0.029 40.838 40.800 0.014 0.000 0.942 177 D HN 0.277 nan 8.370 nan 0.000 0.446 178 D N -0.611 119.806 120.400 0.028 0.000 2.358 178 D HA 0.275 4.915 4.640 -0.000 0.000 0.224 178 D C -0.474 175.849 176.300 0.039 0.000 1.123 178 D CA -0.135 53.885 54.000 0.033 0.000 0.833 178 D CB -0.017 40.807 40.800 0.040 0.000 0.946 178 D HN 0.118 nan 8.370 nan 0.000 0.505 179 A N 0.291 123.132 122.820 0.034 0.000 2.445 179 A HA 0.208 4.528 4.320 -0.000 0.000 0.242 179 A C 0.442 178.045 177.584 0.031 0.000 1.075 179 A CA -0.072 51.988 52.037 0.038 0.000 0.777 179 A CB 0.306 19.324 19.000 0.030 0.000 1.013 179 A HN 0.299 nan 8.150 nan 0.000 0.493 180 Q N 0.439 120.262 119.800 0.037 0.000 2.299 180 Q HA 0.391 4.731 4.340 -0.000 0.000 0.246 180 Q C -0.566 175.452 176.000 0.031 0.000 0.935 180 Q CA -0.186 55.636 55.803 0.032 0.000 0.887 180 Q CB 1.027 29.786 28.738 0.035 0.000 1.223 180 Q HN 0.588 nan 8.270 nan 0.000 0.439 181 I N 1.265 121.851 120.570 0.026 0.000 2.441 181 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 181 I C 0.220 176.356 176.117 0.032 0.000 0.994 181 I CA -0.203 61.114 61.300 0.028 0.000 1.144 181 I CB 1.606 39.619 38.000 0.022 0.000 1.314 181 I HN 0.566 nan 8.210 nan 0.000 0.445 182 T N 5.373 119.954 114.554 0.046 0.000 2.901 182 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 182 T C -0.957 173.773 174.700 0.050 0.000 1.084 182 T CA -0.469 61.659 62.100 0.047 0.000 1.008 182 T CB 1.810 70.726 68.868 0.079 0.000 1.170 182 T HN 0.506 nan 8.240 nan 0.000 0.509 183 Q N 1.513 121.330 119.800 0.029 0.000 2.423 183 Q HA 0.504 4.844 4.340 -0.000 0.000 0.278 183 Q C -0.881 175.111 176.000 -0.014 0.000 1.097 183 Q CA -0.735 55.082 55.803 0.023 0.000 0.809 183 Q CB 2.147 30.886 28.738 0.001 0.000 1.391 183 Q HN 0.575 nan 8.270 nan 0.000 0.428 184 V N 2.519 122.409 119.914 -0.040 0.000 2.614 184 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 184 V C 0.217 176.206 176.094 -0.176 0.000 1.049 184 V CA 0.061 62.258 62.300 -0.172 0.000 1.038 184 V CB 0.416 32.006 31.823 -0.388 0.000 0.980 184 V HN 0.540 nan 8.190 nan 0.000 0.481 185 I N 6.106 126.559 120.570 -0.194 0.000 2.499 185 I HA 0.539 4.708 4.170 -0.000 0.000 0.288 185 I C -0.754 175.260 176.117 -0.173 0.000 1.048 185 I CA -0.265 60.945 61.300 -0.151 0.000 1.062 185 I CB 1.932 39.866 38.000 -0.110 0.000 1.238 185 I HN 0.415 nan 8.210 nan 0.000 0.426 186 I N 5.082 125.573 120.570 -0.132 0.000 2.533 186 I HA 0.312 4.481 4.170 -0.000 0.000 0.290 186 I C -0.075 176.006 176.117 -0.060 0.000 1.056 186 I CA -0.646 60.589 61.300 -0.108 0.000 1.057 186 I CB 1.869 39.817 38.000 -0.087 0.000 1.240 186 I HN 0.668 nan 8.210 nan 0.000 0.423 187 N N 3.854 122.526 118.700 -0.046 0.000 2.725 187 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 187 N C 0.041 175.533 175.510 -0.030 0.000 1.031 187 N CA 0.511 53.545 53.050 -0.026 0.000 0.720 187 N CB -0.883 37.598 38.487 -0.009 0.000 0.930 187 N HN 0.803 nan 8.380 nan 0.000 0.543 188 N N -0.181 118.495 118.700 -0.041 0.000 2.708 188 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 188 N C -0.811 174.674 175.510 -0.041 0.000 1.097 188 N CA 1.747 54.774 53.050 -0.039 0.000 0.710 188 N CB -0.361 38.109 38.487 -0.028 0.000 1.032 188 N HN 0.750 nan 8.380 nan 0.000 0.551 189 Q N -0.068 119.702 119.800 -0.050 0.000 2.305 189 Q HA 0.269 4.609 4.340 -0.000 0.000 0.271 189 Q C -1.563 174.395 176.000 -0.070 0.000 1.046 189 Q CA -0.866 54.905 55.803 -0.053 0.000 0.798 189 Q CB 1.004 29.715 28.738 -0.045 0.000 1.286 189 Q HN 0.148 nan 8.270 nan 0.000 0.435 190 D N 2.863 123.221 120.400 -0.069 0.000 2.425 190 D HA 0.028 4.668 4.640 -0.000 0.000 0.247 190 D C 0.777 177.012 176.300 -0.108 0.000 1.147 190 D CA 0.377 54.330 54.000 -0.078 0.000 0.879 190 D CB 1.561 42.324 40.800 -0.062 0.000 1.179 190 D HN 0.467 nan 8.370 nan 0.000 0.456 191 V N -0.245 119.601 119.914 -0.114 0.000 3.427 191 V HA 0.203 4.323 4.120 -0.000 0.000 0.305 191 V C 0.428 176.452 176.094 -0.117 0.000 1.412 191 V CA -0.050 62.151 62.300 -0.164 0.000 1.086 191 V CB 0.143 31.945 31.823 -0.035 0.000 0.964 191 V HN 0.551 nan 8.190 nan 0.000 0.439 192 T N -2.582 111.957 114.554 -0.025 0.000 2.883 192 T HA 0.646 4.996 4.350 -0.000 0.000 0.301 192 T C -1.532 173.187 174.700 0.031 0.000 1.158 192 T CA -0.175 61.973 62.100 0.081 0.000 1.007 192 T CB 2.619 71.633 68.868 0.243 0.000 1.186 192 T HN 0.154 nan 8.240 nan 0.000 0.499 193 D N 1.072 121.504 120.400 0.054 0.000 2.378 193 D HA 0.361 5.001 4.640 -0.000 0.000 0.265 193 D C -0.851 175.499 176.300 0.083 0.000 1.229 193 D CA -0.348 53.677 54.000 0.040 0.000 0.914 193 D CB 0.125 40.932 40.800 0.011 0.000 1.140 193 D HN 0.743 nan 8.370 nan 0.000 0.516 194 c N 2.513 121.170 118.600 0.095 0.000 2.330 194 c HA 0.842 5.412 4.570 -0.000 0.000 0.344 194 c C 0.380 174.510 174.090 0.067 0.000 1.273 194 c CA -0.465 55.930 56.329 0.110 0.000 1.879 194 c CB -0.087 42.496 42.510 0.123 0.000 2.376 194 c HN 0.684 nan 8.230 nan 0.000 0.534 195 S N 2.062 117.798 115.700 0.060 0.000 2.595 195 S HA 0.825 5.295 4.470 -0.000 0.000 0.281 195 S C -1.162 173.450 174.600 0.019 0.000 1.117 195 S CA -0.670 57.549 58.200 0.032 0.000 0.873 195 S CB 1.077 64.292 63.200 0.025 0.000 1.108 195 S HN 0.463 nan 8.310 nan 0.000 0.477 196 V N 1.324 121.239 119.914 0.001 0.000 2.630 196 V HA 0.883 5.003 4.120 -0.000 0.000 0.305 196 V C -0.187 175.895 176.094 -0.019 0.000 1.046 196 V CA -0.392 61.895 62.300 -0.022 0.000 0.934 196 V CB 1.688 33.491 31.823 -0.033 0.000 1.003 196 V HN 1.057 nan 8.190 nan 0.000 0.451 197 S N 2.328 118.009 115.700 -0.031 0.000 2.599 197 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 197 S C 0.219 174.798 174.600 -0.034 0.000 1.135 197 S CA 0.648 58.834 58.200 -0.023 0.000 1.027 197 S CB 0.629 63.821 63.200 -0.013 0.000 1.129 197 S HN 1.968 nan 8.310 nan 0.000 0.458 198 G N 4.061 112.842 108.800 -0.032 0.000 2.620 198 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.315 198 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.315 198 G C 0.714 175.580 174.900 -0.056 0.000 1.179 198 G CA 1.364 46.444 45.100 -0.034 0.000 0.971 198 G HN 1.939 nan 8.290 nan 0.000 0.544 199 T N -1.963 112.553 114.554 -0.063 0.000 3.248 199 T HA 0.580 4.930 4.350 -0.000 0.000 0.271 199 T C 0.225 174.847 174.700 -0.129 0.000 1.005 199 T CA 0.974 63.015 62.100 -0.098 0.000 0.902 199 T CB 0.503 69.332 68.868 -0.065 0.000 1.102 199 T HN 0.760 nan 8.240 nan 0.000 0.548 200 T N 1.706 116.197 114.554 -0.105 0.000 2.824 200 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 200 T C -0.684 173.968 174.700 -0.080 0.000 0.993 200 T CA -0.533 61.520 62.100 -0.078 0.000 0.967 200 T CB 2.033 70.884 68.868 -0.029 0.000 0.960 200 T HN 0.090 nan 8.240 nan 0.000 0.441 201 V N 2.914 122.801 119.914 -0.046 0.000 2.350 201 V HA 0.590 4.709 4.120 -0.000 0.000 0.285 201 V C -0.006 176.193 176.094 0.173 0.000 1.014 201 V CA -0.608 61.703 62.300 0.017 0.000 0.831 201 V CB 1.546 33.319 31.823 -0.083 0.000 1.000 201 V HN 0.907 nan 8.190 nan 0.000 0.433 202 S N 4.547 120.317 115.700 0.117 0.000 2.449 202 S HA 0.539 5.009 4.470 -0.000 0.000 0.310 202 S C -0.642 174.047 174.600 0.148 0.000 1.096 202 S CA -0.366 57.905 58.200 0.118 0.000 1.095 202 S CB 0.722 63.961 63.200 0.065 0.000 1.007 202 S HN 0.774 nan 8.310 nan 0.000 0.474 203 c N 4.341 123.055 118.600 0.191 0.000 2.316 203 c HA 0.638 5.208 4.570 -0.000 0.000 0.324 203 c C 0.391 174.674 174.090 0.322 0.000 1.226 203 c CA -0.709 55.774 56.329 0.257 0.000 1.450 203 c CB 0.247 42.959 42.510 0.336 0.000 2.123 203 c HN 0.881 nan 8.230 nan 0.000 0.454 204 S N 1.747 117.575 115.700 0.212 0.000 2.541 204 S HA 0.421 4.891 4.470 -0.000 0.000 0.283 204 S C -0.686 173.921 174.600 0.012 0.000 1.196 204 S CA -0.312 57.963 58.200 0.124 0.000 1.062 204 S CB 0.631 63.852 63.200 0.035 0.000 1.009 204 S HN 0.692 nan 8.310 nan 0.000 0.502 205 Y N 2.948 122.947 120.300 -0.502 0.000 2.346 205 Y HA 0.477 5.027 4.550 -0.000 0.000 0.330 205 Y C -0.195 175.541 175.900 -0.274 0.000 1.178 205 Y CA 0.124 57.808 58.100 -0.693 0.000 1.331 205 Y CB 0.388 38.016 38.460 -1.387 0.000 1.253 205 Y HN 0.378 nan 8.280 nan 0.000 0.529 206 V N 0.000 119.336 119.914 -0.964 0.000 2.409 206 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 206 V CA 0.000 61.938 62.300 -0.603 0.000 1.235 206 V CB 0.000 31.635 31.823 -0.313 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556