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 2ifw_1_B DATA FIRST_RESID 1 DATA SEQUENCE TVESNWGGAI LIGSDFDTVS ATANVPSASG GSSAAGTAWV GIDGDTcQTA DATA SEQUENCE ILQTGFDWYG DGTYDAWYEW YPEVSDDFSG 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 0.000 174.653 174.700 -0.078 0.000 1.109 1 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 V N 2.598 122.425 119.914 -0.145 0.000 2.387 2 V HA 0.347 4.463 4.120 -0.005 0.000 0.260 2 V C 0.944 176.873 176.094 -0.274 0.000 1.054 2 V CA 0.114 62.245 62.300 -0.282 0.000 0.967 2 V CB 0.077 31.548 31.823 -0.586 0.000 1.036 2 V HN 0.851 nan 8.190 nan 0.000 0.481 3 E N 2.162 122.243 120.200 -0.199 0.000 2.102 3 E HA 0.031 4.378 4.350 -0.005 0.000 0.190 3 E C 0.991 177.479 176.600 -0.185 0.000 0.971 3 E CA 0.550 56.853 56.400 -0.161 0.000 0.821 3 E CB 0.290 29.925 29.700 -0.109 0.000 0.777 3 E HN 0.598 nan 8.360 nan 0.000 0.460 4 S N 0.806 116.389 115.700 -0.195 0.000 2.707 4 S HA 0.159 4.626 4.470 -0.005 0.000 0.312 4 S C 0.000 174.482 174.600 -0.197 0.000 1.116 4 S CA -0.782 57.315 58.200 -0.172 0.000 1.078 4 S CB 0.245 63.377 63.200 -0.113 0.000 0.997 4 S HN 0.272 nan 8.310 nan 0.000 0.477 5 N N 3.598 122.186 118.700 -0.186 0.000 2.336 5 N HA 0.053 4.790 4.740 -0.005 0.000 0.189 5 N C -0.621 175.016 175.510 0.213 0.000 1.113 5 N CA -0.075 52.908 53.050 -0.111 0.000 0.858 5 N CB 0.013 38.410 38.487 -0.151 0.000 0.970 5 N HN 0.479 nan 8.380 nan 0.000 0.471 6 W N 0.812 122.054 121.300 -0.097 0.000 2.573 6 W HA 0.729 5.385 4.660 -0.007 0.000 0.326 6 W C 0.184 176.658 176.519 -0.076 0.000 1.049 6 W CA -0.875 56.435 57.345 -0.059 0.000 1.220 6 W CB 1.767 31.199 29.460 -0.047 0.000 1.373 6 W HN 0.009 nan 8.180 nan 0.000 0.507 7 G N 0.931 109.803 108.800 0.120 0.000 2.590 7 G HA2 0.692 4.649 3.960 -0.005 0.000 0.310 7 G HA3 0.692 4.649 3.960 -0.005 0.000 0.310 7 G C -0.305 174.621 174.900 0.043 0.000 1.347 7 G CA 0.058 45.212 45.100 0.090 0.000 0.963 7 G HN 0.991 nan 8.290 nan 0.000 0.494 8 G N -0.218 108.611 108.800 0.049 0.000 2.260 8 G HA2 0.522 4.478 3.960 -0.005 0.000 0.250 8 G HA3 0.522 4.478 3.960 -0.005 0.000 0.250 8 G C -0.702 174.201 174.900 0.004 0.000 1.340 8 G CA 0.065 45.172 45.100 0.011 0.000 1.056 8 G HN 1.925 nan 8.290 nan 0.000 0.471 9 A N -0.198 122.608 122.820 -0.023 0.000 2.303 9 A HA 0.824 5.141 4.320 -0.005 0.000 0.320 9 A C -0.342 177.251 177.584 0.014 0.000 1.192 9 A CA -0.433 51.614 52.037 0.017 0.000 0.821 9 A CB 0.443 19.458 19.000 0.025 0.000 1.188 9 A HN 0.985 nan 8.150 nan 0.000 0.492 10 I N 2.946 123.532 120.570 0.027 0.000 2.436 10 I HA 0.325 4.491 4.170 -0.005 0.000 0.289 10 I C -0.771 175.349 176.117 0.005 0.000 1.010 10 I CA -0.354 60.955 61.300 0.015 0.000 1.098 10 I CB 1.824 39.878 38.000 0.089 0.000 1.266 10 I HN 0.489 nan 8.210 nan 0.000 0.434 11 L N 6.527 127.712 121.223 -0.063 0.000 2.282 11 L HA 0.484 4.821 4.340 -0.005 0.000 0.288 11 L C -0.600 176.308 176.870 0.062 0.000 1.033 11 L CA -0.730 54.105 54.840 -0.008 0.000 0.807 11 L CB 1.373 43.399 42.059 -0.055 0.000 1.209 11 L HN 0.390 nan 8.230 nan 0.000 0.423 12 I N 3.133 123.811 120.570 0.180 0.000 2.312 12 I HA 0.577 4.744 4.170 -0.005 0.000 0.290 12 I C 0.631 176.940 176.117 0.320 0.000 1.008 12 I CA 0.043 61.485 61.300 0.237 0.000 1.226 12 I CB 0.552 38.627 38.000 0.125 0.000 1.371 12 I HN 0.750 nan 8.210 nan 0.000 0.468 13 G N 4.725 113.788 108.800 0.438 0.000 3.008 13 G HA2 0.672 4.629 3.960 -0.005 0.000 0.148 13 G HA3 0.672 4.629 3.960 -0.005 0.000 0.148 13 G C -1.075 173.694 174.900 -0.219 0.000 1.184 13 G CA 0.104 45.224 45.100 0.032 0.000 1.087 13 G HN 0.613 nan 8.290 nan 0.000 0.602 14 S N -1.253 114.051 115.700 -0.660 0.000 2.588 14 S HA 0.510 4.977 4.470 -0.005 0.000 0.269 14 S C -0.920 173.330 174.600 -0.583 0.000 1.157 14 S CA 0.345 58.268 58.200 -0.461 0.000 0.824 14 S CB 1.954 65.030 63.200 -0.206 0.000 1.126 14 S HN 0.903 nan 8.310 nan 0.000 0.464 15 D N 0.029 120.257 120.400 -0.287 0.000 2.751 15 D HA -0.147 4.489 4.640 -0.005 0.000 0.233 15 D C -0.828 175.371 176.300 -0.168 0.000 1.149 15 D CA 0.915 54.812 54.000 -0.172 0.000 0.682 15 D CB -1.409 39.311 40.800 -0.133 0.000 1.068 15 D HN 0.545 nan 8.370 nan 0.000 0.429 16 F N 0.345 120.303 119.950 0.013 0.000 2.529 16 F HA 0.059 4.583 4.527 -0.005 0.000 0.365 16 F C 1.755 177.562 175.800 0.011 0.000 1.102 16 F CA 0.214 58.219 58.000 0.009 0.000 1.271 16 F CB 0.618 39.616 39.000 -0.003 0.000 1.120 16 F HN -0.181 nan 8.300 nan 0.000 0.579 17 D N -0.176 120.345 120.400 0.202 0.000 2.856 17 D HA 0.099 4.735 4.640 -0.005 0.000 0.283 17 D C -0.180 176.185 176.300 0.110 0.000 1.051 17 D CA 0.730 54.806 54.000 0.127 0.000 0.965 17 D CB 0.491 41.345 40.800 0.091 0.000 1.201 17 D HN 0.387 nan 8.370 nan 0.000 0.474 18 T N 0.207 114.826 114.554 0.108 0.000 2.900 18 T HA 0.653 4.999 4.350 -0.005 0.000 0.295 18 T C -1.142 173.584 174.700 0.043 0.000 1.044 18 T CA -0.643 61.499 62.100 0.070 0.000 0.995 18 T CB 2.649 71.560 68.868 0.071 0.000 1.072 18 T HN -0.272 nan 8.240 nan 0.000 0.473 19 V N 2.263 122.169 119.914 -0.012 0.000 2.623 19 V HA 0.749 4.866 4.120 -0.005 0.000 0.304 19 V C -0.665 175.409 176.094 -0.032 0.000 1.054 19 V CA -0.630 61.617 62.300 -0.088 0.000 0.882 19 V CB 1.971 33.605 31.823 -0.316 0.000 1.002 19 V HN 1.024 nan 8.190 nan 0.000 0.424 20 S N 2.226 117.983 115.700 0.096 0.000 2.579 20 S HA 1.008 5.475 4.470 -0.005 0.000 0.272 20 S C -0.491 174.289 174.600 0.299 0.000 1.141 20 S CA -0.192 58.098 58.200 0.149 0.000 0.843 20 S CB 2.297 65.564 63.200 0.111 0.000 1.122 20 S HN 1.449 nan 8.310 nan 0.000 0.468 21 A N 0.782 123.765 122.820 0.271 0.000 2.515 21 A HA 0.797 5.114 4.320 -0.005 0.000 0.292 21 A C -1.393 176.340 177.584 0.247 0.000 1.065 21 A CA -0.765 51.452 52.037 0.300 0.000 0.641 21 A CB 0.930 20.231 19.000 0.502 0.000 1.306 21 A HN 0.600 nan 8.150 nan 0.000 0.441 22 T N 0.644 115.321 114.554 0.204 0.000 2.824 22 T HA 0.778 5.125 4.350 -0.005 0.000 0.282 22 T C -0.280 174.489 174.700 0.116 0.000 0.993 22 T CA 0.350 62.533 62.100 0.138 0.000 0.967 22 T CB 1.507 70.416 68.868 0.069 0.000 0.960 22 T HN 1.848 nan 8.240 nan 0.000 0.441 23 A N 3.174 126.047 122.820 0.088 0.000 2.498 23 A HA 0.792 5.109 4.320 -0.005 0.000 0.298 23 A C -0.468 177.121 177.584 0.008 0.000 1.075 23 A CA -1.238 50.780 52.037 -0.031 0.000 0.714 23 A CB 0.992 19.854 19.000 -0.230 0.000 1.299 23 A HN 0.963 nan 8.150 nan 0.000 0.407 24 N N -0.022 118.650 118.700 -0.046 0.000 2.498 24 N HA 0.477 5.214 4.740 -0.005 0.000 0.287 24 N C -0.871 174.616 175.510 -0.037 0.000 1.097 24 N CA -0.679 52.328 53.050 -0.071 0.000 0.973 24 N CB 1.625 40.066 38.487 -0.077 0.000 1.153 24 N HN 0.221 nan 8.380 nan 0.000 0.472 25 V N 2.666 122.465 119.914 -0.192 0.000 2.408 25 V HA 0.310 4.427 4.120 -0.005 0.000 0.267 25 V C -1.504 174.510 176.094 -0.133 0.000 1.047 25 V CA -1.094 61.081 62.300 -0.208 0.000 0.937 25 V CB 0.256 31.742 31.823 -0.560 0.000 0.999 25 V HN 0.836 nan 8.190 nan 0.000 0.472 26 P HA 0.345 nan 4.420 nan 0.000 0.284 26 P C -0.563 176.703 177.300 -0.056 0.000 1.292 26 P CA -0.524 62.481 63.100 -0.158 0.000 0.800 26 P CB 1.372 32.892 31.700 -0.299 0.000 1.188 27 S N -1.130 114.544 115.700 -0.043 0.000 2.578 27 S HA 0.769 5.236 4.470 -0.005 0.000 0.283 27 S C -0.258 174.290 174.600 -0.087 0.000 1.195 27 S CA -0.685 57.517 58.200 0.004 0.000 1.050 27 S CB 0.946 64.150 63.200 0.007 0.000 1.012 27 S HN 0.721 nan 8.310 nan 0.000 0.511 28 A N 1.613 124.392 122.820 -0.067 0.000 2.423 28 A HA 0.944 5.261 4.320 -0.005 0.000 0.304 28 A C -0.113 177.446 177.584 -0.041 0.000 1.104 28 A CA -0.668 51.330 52.037 -0.065 0.000 0.757 28 A CB 1.535 20.565 19.000 0.050 0.000 1.313 28 A HN 1.641 nan 8.150 nan 0.000 0.423 29 S N -1.115 114.545 115.700 -0.067 0.000 2.705 29 S HA 0.847 5.314 4.470 -0.005 0.000 0.280 29 S C 0.321 174.886 174.600 -0.058 0.000 1.174 29 S CA 0.032 58.201 58.200 -0.053 0.000 0.823 29 S CB 1.196 64.356 63.200 -0.067 0.000 1.162 29 S HN 2.614 nan 8.310 nan 0.000 0.487 30 G N -1.154 107.628 108.800 -0.031 0.000 2.205 30 G HA2 0.449 4.405 3.960 -0.005 0.000 0.180 30 G HA3 0.449 4.405 3.960 -0.005 0.000 0.180 30 G C 0.820 175.727 174.900 0.012 0.000 1.004 30 G CA 0.227 45.316 45.100 -0.019 0.000 0.670 30 G HN 2.537 nan 8.290 nan 0.000 0.496 31 G N -1.085 107.729 108.800 0.023 0.000 2.453 31 G HA2 0.425 4.382 3.960 -0.005 0.000 0.665 31 G HA3 0.425 4.382 3.960 -0.005 0.000 0.665 31 G C 0.617 175.557 174.900 0.068 0.000 1.411 31 G CA 0.288 45.412 45.100 0.039 0.000 0.889 31 G HN 1.145 nan 8.290 nan 0.000 0.651 32 S N 0.011 115.751 115.700 0.066 0.000 2.407 32 S HA -0.132 4.335 4.470 -0.005 0.000 0.235 32 S C 2.378 177.073 174.600 0.158 0.000 1.036 32 S CA 2.119 60.370 58.200 0.085 0.000 1.013 32 S CB -0.102 63.126 63.200 0.046 0.000 0.820 32 S HN 0.804 nan 8.310 nan 0.000 0.476 33 S N 0.422 116.206 115.700 0.140 0.000 2.535 33 S HA 0.456 4.922 4.470 -0.005 0.000 0.214 33 S C 0.652 175.336 174.600 0.141 0.000 0.980 33 S CA -0.054 58.261 58.200 0.191 0.000 0.907 33 S CB 0.192 63.458 63.200 0.109 0.000 0.790 33 S HN 0.559 nan 8.310 nan 0.000 0.510 34 A N 1.508 124.375 122.820 0.079 0.000 2.386 34 A HA 0.774 5.091 4.320 -0.005 0.000 0.248 34 A C 0.323 177.824 177.584 -0.138 0.000 1.082 34 A CA 0.176 52.205 52.037 -0.012 0.000 0.789 34 A CB 0.232 19.234 19.000 0.004 0.000 1.025 34 A HN 0.520 nan 8.150 nan 0.000 0.490 35 A N 0.035 122.682 122.820 -0.288 0.000 2.557 35 A HA 0.952 5.269 4.320 -0.005 0.000 0.292 35 A C -0.174 177.151 177.584 -0.430 0.000 1.139 35 A CA -0.093 51.623 52.037 -0.535 0.000 0.665 35 A CB 0.879 19.197 19.000 -1.137 0.000 1.285 35 A HN 2.503 nan 8.150 nan 0.000 0.433 36 G N -1.650 106.733 108.800 -0.696 0.000 2.523 36 G HA2 0.691 4.648 3.960 -0.005 0.000 0.291 36 G HA3 0.691 4.648 3.960 -0.005 0.000 0.291 36 G C -1.143 172.850 174.900 -1.512 0.000 1.450 36 G CA 0.505 45.134 45.100 -0.784 0.000 0.790 36 G HN 1.545 nan 8.290 nan 0.000 0.496 37 T N -1.524 112.376 114.554 -1.091 0.000 2.889 37 T HA 0.772 5.118 4.350 -0.005 0.000 0.315 37 T C -1.279 173.171 174.700 -0.416 0.000 1.291 37 T CA 0.462 62.036 62.100 -0.875 0.000 1.028 37 T CB 1.517 70.245 68.868 -0.233 0.000 1.235 37 T HN 1.951 nan 8.240 nan 0.000 0.491 38 A N 4.092 126.709 122.820 -0.338 0.000 2.343 38 A HA 0.887 5.204 4.320 -0.005 0.000 0.308 38 A C -0.969 176.591 177.584 -0.039 0.000 1.092 38 A CA -0.740 51.208 52.037 -0.148 0.000 0.751 38 A CB 0.965 19.791 19.000 -0.289 0.000 1.203 38 A HN 0.810 nan 8.150 nan 0.000 0.452 39 W N 0.960 122.291 121.300 0.051 0.000 2.988 39 W HA 0.656 5.314 4.660 -0.003 0.000 0.355 39 W C -1.581 174.816 176.519 -0.203 0.000 1.233 39 W CA -0.614 56.667 57.345 -0.106 0.000 1.176 39 W CB 0.701 30.040 29.460 -0.202 0.000 1.477 39 W HN 0.994 nan 8.180 nan 0.000 0.582 40 V N -0.402 119.596 119.914 0.139 0.000 2.864 40 V HA 1.073 5.189 4.120 -0.005 0.000 0.314 40 V C -0.283 175.873 176.094 0.103 0.000 1.073 40 V CA -0.039 62.156 62.300 -0.174 0.000 0.956 40 V CB 1.114 32.793 31.823 -0.240 0.000 1.023 40 V HN 1.470 nan 8.190 nan 0.000 0.435 41 G N 2.012 110.767 108.800 -0.075 0.000 2.349 41 G HA2 0.580 4.537 3.960 -0.005 0.000 0.294 41 G HA3 0.580 4.537 3.960 -0.005 0.000 0.294 41 G C -1.972 172.859 174.900 -0.114 0.000 1.380 41 G CA -0.779 44.320 45.100 -0.002 0.000 0.811 41 G HN 0.913 nan 8.290 nan 0.000 0.519 42 I N 1.323 121.825 120.570 -0.113 0.000 2.406 42 I HA 0.457 4.624 4.170 -0.005 0.000 0.290 42 I C -0.654 175.425 176.117 -0.064 0.000 0.999 42 I CA -0.321 60.908 61.300 -0.118 0.000 1.124 42 I CB 1.827 39.768 38.000 -0.100 0.000 1.289 42 I HN 0.570 nan 8.210 nan 0.000 0.441 43 D N 4.068 124.471 120.400 0.005 0.000 10.640 43 D HA -0.119 4.517 4.640 -0.005 0.000 0.360 43 D C 0.582 176.988 176.300 0.176 0.000 3.073 43 D CA 1.468 55.503 54.000 0.059 0.000 2.519 43 D CB -0.497 40.302 40.800 -0.000 0.000 1.179 43 D HN 1.024 nan 8.370 nan 0.000 0.978 44 G N -0.649 108.226 108.800 0.125 0.000 2.545 44 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.195 44 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.195 44 G C 0.528 175.304 174.900 -0.206 0.000 1.009 44 G CA 1.097 46.279 45.100 0.136 0.000 0.703 44 G HN 0.714 nan 8.290 nan 0.000 0.479 45 D N 0.733 121.044 120.400 -0.149 0.000 2.458 45 D HA 0.075 4.712 4.640 -0.005 0.000 0.252 45 D C 2.730 178.932 176.300 -0.163 0.000 1.221 45 D CA 2.856 56.676 54.000 -0.301 0.000 0.985 45 D CB -0.453 40.263 40.800 -0.140 0.000 1.050 45 D HN 0.390 nan 8.370 nan 0.000 0.411 46 T N -1.660 112.856 114.554 -0.064 0.000 2.942 46 T HA -0.005 4.341 4.350 -0.005 0.000 0.265 46 T C 1.509 176.200 174.700 -0.016 0.000 1.062 46 T CA 0.264 62.344 62.100 -0.034 0.000 1.139 46 T CB -0.908 67.962 68.868 0.004 0.000 0.883 46 T HN 0.242 nan 8.240 nan 0.000 0.468 47 c N 3.038 121.640 118.600 0.004 0.000 2.349 47 c HA 0.412 4.979 4.570 -0.005 0.000 0.348 47 c C 1.248 175.339 174.090 0.002 0.000 1.223 47 c CA -0.608 55.733 56.329 0.019 0.000 1.746 47 c CB -0.799 41.736 42.510 0.042 0.000 2.360 47 c HN 0.599 nan 8.230 nan 0.000 0.533 48 Q N 2.495 122.301 119.800 0.010 0.000 2.219 48 Q HA 0.034 4.371 4.340 -0.005 0.000 0.209 48 Q C 1.703 177.765 176.000 0.104 0.000 0.854 48 Q CA 0.610 56.424 55.803 0.017 0.000 0.960 48 Q CB 0.375 29.112 28.738 -0.002 0.000 1.116 48 Q HN 0.975 nan 8.270 nan 0.000 0.500 49 T N -2.617 111.997 114.554 0.101 0.000 3.067 49 T HA 0.427 4.774 4.350 -0.005 0.000 0.257 49 T C 0.683 175.488 174.700 0.176 0.000 1.105 49 T CA 0.466 62.646 62.100 0.133 0.000 1.104 49 T CB 0.372 69.297 68.868 0.096 0.000 0.925 49 T HN 0.190 nan 8.240 nan 0.000 0.498 50 A N 0.160 123.065 122.820 0.141 0.000 2.566 50 A HA 0.740 5.057 4.320 -0.005 0.000 0.290 50 A C -1.942 175.591 177.584 -0.085 0.000 1.071 50 A CA -1.074 51.003 52.037 0.066 0.000 0.658 50 A CB 0.888 19.854 19.000 -0.056 0.000 1.285 50 A HN 0.364 nan 8.150 nan 0.000 0.427 51 I N 0.640 121.041 120.570 -0.281 0.000 2.692 51 I HA 0.396 4.563 4.170 -0.005 0.000 0.293 51 I C -1.219 174.525 176.117 -0.622 0.000 1.200 51 I CA -0.363 60.744 61.300 -0.322 0.000 1.036 51 I CB 2.096 39.980 38.000 -0.194 0.000 1.258 51 I HN 0.630 nan 8.210 nan 0.000 0.421 52 L N 6.902 127.776 121.223 -0.580 0.000 2.313 52 L HA 0.614 4.951 4.340 -0.005 0.000 0.283 52 L C -1.208 175.469 176.870 -0.322 0.000 1.013 52 L CA -0.018 54.457 54.840 -0.608 0.000 0.816 52 L CB 1.398 43.122 42.059 -0.557 0.000 1.236 52 L HN 0.825 nan 8.230 nan 0.000 0.419 53 Q N 2.879 122.538 119.800 -0.235 0.000 2.647 53 Q HA 0.559 4.895 4.340 -0.005 0.000 0.283 53 Q C -1.482 174.452 176.000 -0.110 0.000 0.943 53 Q CA -0.905 54.796 55.803 -0.171 0.000 0.813 53 Q CB 2.317 30.785 28.738 -0.449 0.000 1.477 53 Q HN 0.443 nan 8.270 nan 0.000 0.393 54 T N -0.837 113.578 114.554 -0.231 0.000 2.885 54 T HA 0.845 5.192 4.350 -0.005 0.000 0.322 54 T C -0.902 173.420 174.700 -0.629 0.000 1.387 54 T CA 0.410 62.232 62.100 -0.462 0.000 1.041 54 T CB 1.774 70.651 68.868 0.015 0.000 1.287 54 T HN 1.279 nan 8.240 nan 0.000 0.491 55 G N 1.765 109.916 108.800 -1.082 0.000 2.392 55 G HA2 0.540 4.497 3.960 -0.005 0.000 0.260 55 G HA3 0.540 4.497 3.960 -0.005 0.000 0.260 55 G C -1.957 172.568 174.900 -0.625 0.000 1.226 55 G CA -0.108 44.643 45.100 -0.581 0.000 0.913 55 G HN 1.223 nan 8.290 nan 0.000 0.483 56 F N 0.044 119.918 119.950 -0.126 0.000 2.613 56 F HA 0.828 5.351 4.527 -0.006 0.000 0.314 56 F C -1.058 175.010 175.800 0.447 0.000 1.075 56 F CA -1.150 56.954 58.000 0.174 0.000 0.945 56 F CB 1.911 41.022 39.000 0.186 0.000 1.310 56 F HN 0.700 nan 8.300 nan 0.000 0.467 57 D N -0.018 120.738 120.400 0.593 0.000 2.423 57 D HA 0.672 5.309 4.640 -0.005 0.000 0.235 57 D C -1.586 175.018 176.300 0.507 0.000 1.011 57 D CA -0.524 53.591 54.000 0.191 0.000 0.963 57 D CB 1.736 42.480 40.800 -0.092 0.000 1.349 57 D HN 0.800 nan 8.370 nan 0.000 0.508 58 W N -0.811 120.694 121.300 0.342 0.000 2.864 58 W HA 0.735 5.392 4.660 -0.005 0.000 0.343 58 W C -1.843 174.670 176.519 -0.010 0.000 1.109 58 W CA -1.334 56.131 57.345 0.200 0.000 1.192 58 W CB 0.715 30.295 29.460 0.200 0.000 1.426 58 W HN 0.255 nan 8.180 nan 0.000 0.529 59 Y N 0.522 120.900 120.300 0.130 0.000 2.536 59 Y HA 0.504 5.052 4.550 -0.004 0.000 0.347 59 Y C 1.311 177.237 175.900 0.043 0.000 1.000 59 Y CA -0.551 57.598 58.100 0.082 0.000 1.051 59 Y CB 2.677 41.162 38.460 0.041 0.000 1.259 59 Y HN 0.826 nan 8.280 nan 0.000 0.468 60 G N -0.007 108.898 108.800 0.176 0.000 2.653 60 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.212 60 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.212 60 G C 0.530 175.472 174.900 0.069 0.000 1.138 60 G CA 0.946 46.100 45.100 0.090 0.000 0.782 60 G HN 0.717 nan 8.290 nan 0.000 0.535 61 D N -1.484 118.973 120.400 0.094 0.000 2.342 61 D HA 0.251 4.888 4.640 -0.005 0.000 0.221 61 D C 1.630 177.937 176.300 0.011 0.000 1.101 61 D CA 0.155 54.182 54.000 0.045 0.000 0.837 61 D CB -0.405 40.418 40.800 0.039 0.000 0.938 61 D HN 0.302 nan 8.370 nan 0.000 0.508 62 G N 0.126 108.912 108.800 -0.024 0.000 2.179 62 G HA2 -0.298 3.658 3.960 -0.005 0.000 0.260 62 G HA3 -0.298 3.658 3.960 -0.005 0.000 0.260 62 G C 0.582 175.371 174.900 -0.184 0.000 0.977 62 G CA 0.690 45.736 45.100 -0.090 0.000 0.641 62 G HN 0.798 nan 8.290 nan 0.000 0.533 63 T N -2.035 112.445 114.554 -0.124 0.000 2.824 63 T HA 0.725 5.072 4.350 -0.005 0.000 0.277 63 T C -0.116 174.494 174.700 -0.150 0.000 0.975 63 T CA -0.181 61.886 62.100 -0.055 0.000 0.966 63 T CB 2.045 70.920 68.868 0.011 0.000 1.054 63 T HN 0.527 nan 8.240 nan 0.000 0.533 64 Y N -1.599 118.852 120.300 0.253 0.000 2.689 64 Y HA 0.600 5.147 4.550 -0.006 0.000 0.333 64 Y C -0.726 175.348 175.900 0.291 0.000 1.190 64 Y CA -1.095 57.202 58.100 0.329 0.000 1.063 64 Y CB 2.312 40.938 38.460 0.277 0.000 1.294 64 Y HN 0.726 nan 8.280 nan 0.000 0.466 65 D N 0.409 121.141 120.400 0.553 0.000 2.878 65 D HA 0.510 5.147 4.640 -0.005 0.000 0.211 65 D C -1.406 175.199 176.300 0.508 0.000 1.271 65 D CA -0.538 53.721 54.000 0.432 0.000 0.845 65 D CB 2.100 43.119 40.800 0.364 0.000 1.679 65 D HN 0.654 nan 8.370 nan 0.000 0.536 66 A N 2.344 125.414 122.820 0.417 0.000 2.303 66 A HA 0.831 5.148 4.320 -0.005 0.000 0.317 66 A C -0.641 177.207 177.584 0.441 0.000 1.149 66 A CA -0.583 51.694 52.037 0.400 0.000 0.822 66 A CB 1.189 20.403 19.000 0.357 0.000 1.131 66 A HN 0.570 nan 8.150 nan 0.000 0.493 67 W N 0.460 121.926 121.300 0.276 0.000 3.025 67 W HA 0.638 5.294 4.660 -0.007 0.000 0.343 67 W C -2.176 174.319 176.519 -0.040 0.000 1.246 67 W CA -1.064 56.245 57.345 -0.060 0.000 1.178 67 W CB 0.665 30.013 29.460 -0.187 0.000 1.463 67 W HN 0.931 nan 8.180 nan 0.000 0.578 68 Y N -0.389 119.973 120.300 0.104 0.000 2.562 68 Y HA 0.794 5.341 4.550 -0.005 0.000 0.345 68 Y C -1.344 174.750 175.900 0.324 0.000 1.045 68 Y CA -1.701 56.481 58.100 0.136 0.000 1.028 68 Y CB 2.187 40.630 38.460 -0.027 0.000 1.297 68 Y HN 0.614 nan 8.280 nan 0.000 0.463 69 E N 2.356 122.830 120.200 0.457 0.000 2.381 69 E HA 0.150 4.497 4.350 -0.005 0.000 0.286 69 E C -2.437 174.234 176.600 0.118 0.000 0.960 69 E CA -0.672 55.891 56.400 0.272 0.000 0.793 69 E CB 1.629 31.379 29.700 0.083 0.000 1.225 69 E HN 0.869 nan 8.360 nan 0.000 0.420 70 W N 7.796 129.087 121.300 -0.015 0.000 2.351 70 W HA 0.248 4.906 4.660 -0.004 0.000 0.320 70 W C -1.391 175.111 176.519 -0.028 0.000 0.947 70 W CA -0.673 56.572 57.345 -0.166 0.000 1.565 70 W CB 0.018 29.340 29.460 -0.231 0.000 1.409 70 W HN 0.601 nan 8.180 nan 0.000 0.399 71 Y N 7.867 128.078 120.300 -0.149 0.000 2.683 71 Y HA 0.004 4.552 4.550 -0.005 0.000 0.340 71 Y C -0.977 174.948 175.900 0.042 0.000 1.245 71 Y CA -0.553 57.512 58.100 -0.059 0.000 1.485 71 Y CB 0.708 39.092 38.460 -0.127 0.000 1.328 71 Y HN 0.253 nan 8.280 nan 0.000 0.603 72 P HA -0.056 nan 4.420 nan 0.000 0.245 72 P C -0.421 176.586 177.300 -0.489 0.000 1.212 72 P CA 0.562 62.926 63.100 -1.227 0.000 0.774 72 P CB 0.175 31.364 31.700 -0.850 0.000 0.999 73 E N 0.311 120.436 120.200 -0.124 0.000 2.390 73 E HA 0.145 4.491 4.350 -0.005 0.000 0.261 73 E C -0.240 176.346 176.600 -0.022 0.000 1.076 73 E CA -0.436 55.952 56.400 -0.020 0.000 0.905 73 E CB 0.647 30.414 29.700 0.112 0.000 0.984 73 E HN -0.201 nan 8.360 nan 0.000 0.427 74 V N 3.280 123.176 119.914 -0.031 0.000 2.963 74 V HA 0.149 4.266 4.120 -0.005 0.000 0.306 74 V C 0.193 176.248 176.094 -0.065 0.000 1.077 74 V CA 0.528 62.797 62.300 -0.052 0.000 1.124 74 V CB 0.973 32.760 31.823 -0.059 0.000 0.987 74 V HN 0.877 nan 8.190 nan 0.000 0.487 75 S N 4.787 120.401 115.700 -0.144 0.000 2.626 75 S HA 0.363 4.830 4.470 -0.005 0.000 0.257 75 S C -0.366 174.068 174.600 -0.276 0.000 1.288 75 S CA -0.424 57.645 58.200 -0.220 0.000 0.980 75 S CB 1.147 64.114 63.200 -0.388 0.000 0.975 75 S HN 0.935 nan 8.310 nan 0.000 0.577 76 D N -0.541 119.578 120.400 -0.469 0.000 2.837 76 D HA 0.278 4.915 4.640 -0.005 0.000 0.220 76 D C -1.703 174.251 176.300 -0.576 0.000 1.236 76 D CA -0.428 53.261 54.000 -0.517 0.000 0.838 76 D CB 2.163 42.588 40.800 -0.625 0.000 1.647 76 D HN 0.570 nan 8.370 nan 0.000 0.486 77 D N 1.150 121.394 120.400 -0.260 0.000 2.283 77 D HA 0.271 4.908 4.640 -0.005 0.000 0.248 77 D C -0.073 176.212 176.300 -0.025 0.000 1.072 77 D CA 0.065 54.017 54.000 -0.080 0.000 0.929 77 D CB 0.939 41.774 40.800 0.059 0.000 1.182 77 D HN 0.210 nan 8.370 nan 0.000 0.433 78 F N 0.377 120.437 119.950 0.184 0.000 2.396 78 F HA 0.067 4.590 4.527 -0.006 0.000 0.343 78 F C 1.796 177.676 175.800 0.133 0.000 1.104 78 F CA -0.191 57.933 58.000 0.206 0.000 1.161 78 F CB 1.233 40.349 39.000 0.194 0.000 1.146 78 F HN 0.178 nan 8.300 nan 0.000 0.522 79 S N 1.773 117.670 115.700 0.328 0.000 2.456 79 S HA 0.027 4.494 4.470 -0.005 0.000 0.224 79 S C 1.507 176.193 174.600 0.143 0.000 1.035 79 S CA 0.604 58.918 58.200 0.191 0.000 0.940 79 S CB 0.176 63.462 63.200 0.143 0.000 0.799 79 S HN 0.831 nan 8.310 nan 0.000 0.508 80 G N 1.402 110.281 108.800 0.132 0.000 3.943 80 G HA2 0.579 4.536 3.960 -0.005 0.000 0.275 80 G HA3 0.579 4.536 3.960 -0.005 0.000 0.275 80 G C -0.341 174.575 174.900 0.027 0.000 1.234 80 G CA -0.081 45.056 45.100 0.062 0.000 1.522 80 G HN 0.395 nan 8.290 nan 0.000 0.636 81 I N -0.225 120.374 120.570 0.049 0.000 2.842 81 I HA 0.491 4.657 4.170 -0.005 0.000 0.296 81 I C -0.912 175.228 176.117 0.038 0.000 1.538 81 I CA -0.766 60.544 61.300 0.016 0.000 0.994 81 I CB 2.371 40.358 38.000 -0.022 0.000 1.372 81 I HN 0.151 nan 8.210 nan 0.000 0.478 82 T N 3.641 118.198 114.554 0.004 0.000 2.908 82 T HA 0.776 5.122 4.350 -0.005 0.000 0.290 82 T C -0.980 173.689 174.700 -0.051 0.000 1.034 82 T CA -0.538 61.567 62.100 0.008 0.000 1.010 82 T CB 1.752 70.621 68.868 0.002 0.000 1.068 82 T HN 0.301 nan 8.240 nan 0.000 0.481 83 I N 2.395 122.929 120.570 -0.059 0.000 2.447 83 I HA 0.562 4.729 4.170 -0.005 0.000 0.287 83 I C -0.190 175.715 176.117 -0.353 0.000 1.023 83 I CA -0.083 61.071 61.300 -0.244 0.000 1.083 83 I CB 2.037 39.920 38.000 -0.195 0.000 1.245 83 I HN 0.845 nan 8.210 nan 0.000 0.434 84 S N 3.619 119.060 115.700 -0.431 0.000 2.599 84 S HA 0.454 4.920 4.470 -0.005 0.000 0.287 84 S C -0.579 173.770 174.600 -0.417 0.000 1.105 84 S CA -0.940 57.059 58.200 -0.335 0.000 0.899 84 S CB 1.866 64.992 63.200 -0.124 0.000 1.100 84 S HN 0.586 nan 8.310 nan 0.000 0.482 85 E N 0.176 120.258 120.200 -0.196 0.000 2.529 85 E HA 0.257 4.604 4.350 -0.005 0.000 0.259 85 E C 1.229 177.752 176.600 -0.129 0.000 0.966 85 E CA 1.277 57.617 56.400 -0.100 0.000 0.937 85 E CB -0.063 29.672 29.700 0.058 0.000 0.923 85 E HN 0.976 nan 8.360 nan 0.000 0.468 86 G N 3.835 112.551 108.800 -0.140 0.000 2.253 86 G HA2 -0.265 3.691 3.960 -0.005 0.000 0.251 86 G HA3 -0.265 3.691 3.960 -0.005 0.000 0.251 86 G C 0.030 174.838 174.900 -0.153 0.000 0.998 86 G CA 0.222 45.250 45.100 -0.120 0.000 0.621 86 G HN 0.661 nan 8.290 nan 0.000 0.524 87 D N 0.362 120.629 120.400 -0.221 0.000 2.364 87 D HA 0.458 5.095 4.640 -0.005 0.000 0.236 87 D C 0.425 176.592 176.300 -0.221 0.000 1.221 87 D CA 1.060 54.923 54.000 -0.229 0.000 0.891 87 D CB 1.080 41.696 40.800 -0.308 0.000 1.190 87 D HN 0.200 nan 8.370 nan 0.000 0.449 88 S N 0.572 116.168 115.700 -0.173 0.000 2.596 88 S HA 0.468 4.935 4.470 -0.005 0.000 0.318 88 S C -1.010 173.516 174.600 -0.123 0.000 1.097 88 S CA -0.861 57.262 58.200 -0.128 0.000 1.080 88 S CB 0.096 63.250 63.200 -0.077 0.000 0.991 88 S HN 0.203 nan 8.310 nan 0.000 0.471 89 I N 4.706 125.213 120.570 -0.105 0.000 2.355 89 I HA 0.355 4.522 4.170 -0.005 0.000 0.288 89 I C 0.342 176.493 176.117 0.057 0.000 0.999 89 I CA -0.480 60.789 61.300 -0.052 0.000 1.163 89 I CB 1.169 39.111 38.000 -0.096 0.000 1.316 89 I HN 0.705 nan 8.210 nan 0.000 0.454 90 Q N 7.280 127.100 119.800 0.034 0.000 2.288 90 Q HA 0.573 4.910 4.340 -0.005 0.000 0.258 90 Q C -1.212 174.835 176.000 0.078 0.000 0.957 90 Q CA -0.228 55.613 55.803 0.064 0.000 0.919 90 Q CB 1.011 29.768 28.738 0.032 0.000 1.185 90 Q HN 0.613 nan 8.270 nan 0.000 0.408 91 M N 2.129 121.802 119.600 0.121 0.000 2.518 91 M HA 0.584 5.061 4.480 -0.005 0.000 0.300 91 M C -1.050 175.306 176.300 0.092 0.000 1.175 91 M CA -0.879 54.485 55.300 0.107 0.000 0.890 91 M CB 2.525 35.215 32.600 0.150 0.000 1.710 91 M HN 0.673 nan 8.290 nan 0.000 0.453 92 S N 0.498 116.237 115.700 0.065 0.000 2.552 92 S HA 0.817 5.284 4.470 -0.005 0.000 0.272 92 S C -1.057 173.574 174.600 0.053 0.000 1.150 92 S CA -0.951 57.280 58.200 0.051 0.000 0.849 92 S CB 1.675 64.910 63.200 0.057 0.000 1.113 92 S HN 1.012 nan 8.310 nan 0.000 0.458 93 V N -1.298 118.634 119.914 0.030 0.000 2.823 93 V HA 0.958 5.075 4.120 -0.005 0.000 0.312 93 V C -0.724 175.402 176.094 0.053 0.000 1.072 93 V CA -0.478 61.850 62.300 0.048 0.000 0.937 93 V CB 1.627 33.449 31.823 -0.003 0.000 1.013 93 V HN 0.998 nan 8.190 nan 0.000 0.430 94 T N 3.530 118.139 114.554 0.091 0.000 2.890 94 T HA 0.743 5.090 4.350 -0.005 0.000 0.295 94 T C -0.124 174.649 174.700 0.121 0.000 0.993 94 T CA 0.102 62.259 62.100 0.095 0.000 0.979 94 T CB 1.294 70.220 68.868 0.098 0.000 0.967 94 T HN 1.367 nan 8.240 nan 0.000 0.441 95 A N 2.527 125.409 122.820 0.104 0.000 2.279 95 A HA 0.528 4.844 4.320 -0.005 0.000 0.306 95 A C 1.313 178.976 177.584 0.131 0.000 1.300 95 A CA -0.590 51.524 52.037 0.128 0.000 0.925 95 A CB -0.007 19.048 19.000 0.093 0.000 1.152 95 A HN 0.870 nan 8.150 nan 0.000 0.544 96 T N -0.928 113.718 114.554 0.153 0.000 3.107 96 T HA 0.388 4.735 4.350 -0.005 0.000 0.249 96 T C 0.489 175.257 174.700 0.112 0.000 1.096 96 T CA 0.480 62.650 62.100 0.118 0.000 1.012 96 T CB -0.744 68.190 68.868 0.110 0.000 0.977 96 T HN 1.786 nan 8.240 nan 0.000 0.527 97 S N -0.589 115.196 115.700 0.141 0.000 2.707 97 S HA 0.187 4.654 4.470 -0.005 0.000 0.270 97 S C -1.006 173.703 174.600 0.182 0.000 1.031 97 S CA -0.634 57.643 58.200 0.129 0.000 0.866 97 S CB 0.185 63.449 63.200 0.105 0.000 1.114 97 S HN -0.089 nan 8.310 nan 0.000 0.465 98 D N 1.402 121.897 120.400 0.158 0.000 2.354 98 D HA 0.042 4.679 4.640 -0.005 0.000 0.216 98 D C 1.556 178.055 176.300 0.331 0.000 0.970 98 D CA 2.120 56.239 54.000 0.198 0.000 0.905 98 D CB -0.214 40.669 40.800 0.139 0.000 0.903 98 D HN 0.835 nan 8.370 nan 0.000 0.508 99 T N -3.563 111.153 114.554 0.271 0.000 3.275 99 T HA 0.308 4.655 4.350 -0.005 0.000 0.298 99 T C 0.265 174.955 174.700 -0.017 0.000 0.988 99 T CA -0.364 61.836 62.100 0.166 0.000 0.936 99 T CB 0.034 68.916 68.868 0.024 0.000 1.159 99 T HN 0.031 nan 8.240 nan 0.000 0.519 100 S N -0.890 114.934 115.700 0.208 0.000 2.638 100 S HA 0.969 5.436 4.470 -0.005 0.000 0.274 100 S C -0.146 174.667 174.600 0.354 0.000 1.157 100 S CA -0.318 57.985 58.200 0.170 0.000 0.826 100 S CB 1.792 65.050 63.200 0.097 0.000 1.139 100 S HN 1.335 nan 8.310 nan 0.000 0.474 101 G N 0.274 109.287 108.800 0.354 0.000 2.352 101 G HA2 0.532 4.489 3.960 -0.005 0.000 0.283 101 G HA3 0.532 4.489 3.960 -0.005 0.000 0.283 101 G C -0.774 174.382 174.900 0.427 0.000 1.308 101 G CA 0.078 45.389 45.100 0.351 0.000 0.892 101 G HN 2.098 nan 8.290 nan 0.000 0.504 102 S N -1.497 114.430 115.700 0.378 0.000 2.705 102 S HA 1.019 5.486 4.470 -0.005 0.000 0.280 102 S C -0.593 174.220 174.600 0.356 0.000 1.174 102 S CA 0.360 58.776 58.200 0.361 0.000 0.823 102 S CB 1.603 64.902 63.200 0.165 0.000 1.162 102 S HN 2.629 nan 8.310 nan 0.000 0.487 103 A N 0.516 123.525 122.820 0.314 0.000 2.517 103 A HA 0.820 5.137 4.320 -0.005 0.000 0.297 103 A C -0.751 176.951 177.584 0.196 0.000 1.050 103 A CA -0.689 51.517 52.037 0.282 0.000 0.694 103 A CB 1.530 20.790 19.000 0.432 0.000 1.277 103 A HN 0.981 nan 8.150 nan 0.000 0.400 104 T N 1.548 116.171 114.554 0.114 0.000 2.912 104 T HA 0.642 4.989 4.350 -0.005 0.000 0.299 104 T C -1.413 173.269 174.700 -0.030 0.000 1.052 104 T CA -0.383 61.720 62.100 0.004 0.000 0.996 104 T CB 1.376 70.239 68.868 -0.008 0.000 1.070 104 T HN 0.474 nan 8.240 nan 0.000 0.465 105 L N 2.474 123.593 121.223 -0.174 0.000 2.404 105 L HA 0.529 4.866 4.340 -0.005 0.000 0.272 105 L C -0.394 176.379 176.870 -0.161 0.000 0.980 105 L CA -0.389 54.367 54.840 -0.141 0.000 0.836 105 L CB 1.643 43.582 42.059 -0.199 0.000 1.238 105 L HN 0.739 nan 8.230 nan 0.000 0.408 106 E N 3.070 123.221 120.200 -0.083 0.000 2.191 106 E HA 0.257 4.603 4.350 -0.005 0.000 0.263 106 E C -0.849 175.708 176.600 -0.072 0.000 0.881 106 E CA -0.621 55.730 56.400 -0.082 0.000 0.757 106 E CB 1.090 30.757 29.700 -0.054 0.000 1.147 106 E HN 0.447 nan 8.360 nan 0.000 0.414 107 N N 5.698 124.344 118.700 -0.089 0.000 2.448 107 N HA 0.071 4.807 4.740 -0.005 0.000 0.250 107 N C 0.762 176.225 175.510 -0.079 0.000 1.136 107 N CA 0.051 53.042 53.050 -0.100 0.000 0.953 107 N CB 0.515 38.936 38.487 -0.110 0.000 1.251 107 N HN 0.701 nan 8.380 nan 0.000 0.502 108 L N 1.847 123.028 121.223 -0.069 0.000 2.353 108 L HA -0.124 4.213 4.340 -0.005 0.000 0.220 108 L C 1.698 178.533 176.870 -0.058 0.000 1.133 108 L CA 0.899 55.706 54.840 -0.053 0.000 0.798 108 L CB -0.250 41.784 42.059 -0.041 0.000 0.922 108 L HN 0.452 nan 8.230 nan 0.000 0.445 109 T N -1.720 112.789 114.554 -0.075 0.000 2.937 109 T HA -0.082 4.264 4.350 -0.005 0.000 0.260 109 T C 1.761 176.423 174.700 -0.062 0.000 1.051 109 T CA 1.669 63.727 62.100 -0.071 0.000 1.141 109 T CB -0.032 68.781 68.868 -0.092 0.000 0.879 109 T HN 0.480 nan 8.240 nan 0.000 0.459 110 T N -1.436 113.078 114.554 -0.067 0.000 3.092 110 T HA 0.444 4.790 4.350 -0.005 0.000 0.258 110 T C 1.813 176.485 174.700 -0.047 0.000 1.031 110 T CA 0.652 62.719 62.100 -0.054 0.000 0.925 110 T CB 0.071 68.905 68.868 -0.057 0.000 1.036 110 T HN 0.402 nan 8.240 nan 0.000 0.544 111 G N 1.638 110.408 108.800 -0.049 0.000 2.205 111 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.269 111 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.269 111 G C 0.014 174.885 174.900 -0.048 0.000 0.977 111 G CA 0.575 45.649 45.100 -0.043 0.000 0.652 111 G HN 0.702 nan 8.290 nan 0.000 0.539 112 Q N -0.090 119.677 119.800 -0.055 0.000 2.352 112 Q HA 0.522 4.858 4.340 -0.005 0.000 0.260 112 Q C 0.161 176.111 176.000 -0.084 0.000 0.976 112 Q CA 0.389 56.155 55.803 -0.061 0.000 0.881 112 Q CB 0.988 29.692 28.738 -0.057 0.000 1.235 112 Q HN 0.412 nan 8.270 nan 0.000 0.419 113 K N 1.255 121.597 120.400 -0.097 0.000 2.553 113 K HA 0.450 4.767 4.320 -0.005 0.000 0.250 113 K C -1.336 175.156 176.600 -0.180 0.000 0.953 113 K CA -0.565 55.643 56.287 -0.132 0.000 0.800 113 K CB 1.544 33.988 32.500 -0.094 0.000 1.243 113 K HN 0.510 nan 8.250 nan 0.000 0.435 114 V N -0.711 119.010 119.914 -0.322 0.000 3.046 114 V HA 0.851 4.968 4.120 -0.005 0.000 0.316 114 V C -0.641 175.176 176.094 -0.461 0.000 1.104 114 V CA -0.678 61.359 62.300 -0.440 0.000 1.006 114 V CB 1.633 33.001 31.823 -0.758 0.000 1.058 114 V HN 0.742 nan 8.190 nan 0.000 0.440 115 S N 0.854 116.396 115.700 -0.263 0.000 2.570 115 S HA 0.818 5.285 4.470 -0.005 0.000 0.270 115 S C -1.388 173.241 174.600 0.049 0.000 1.149 115 S CA -0.668 57.481 58.200 -0.085 0.000 0.837 115 S CB 1.986 65.147 63.200 -0.066 0.000 1.124 115 S HN 1.232 nan 8.310 nan 0.000 0.465 116 K N 1.204 121.593 120.400 -0.019 0.000 2.550 116 K HA 0.636 4.953 4.320 -0.005 0.000 0.252 116 K C -1.525 174.817 176.600 -0.430 0.000 0.943 116 K CA -0.208 55.880 56.287 -0.331 0.000 0.806 116 K CB 1.931 33.952 32.500 -0.799 0.000 1.289 116 K HN 0.499 nan 8.250 nan 0.000 0.435 117 S N 3.149 118.549 115.700 -0.501 0.000 2.549 117 S HA 0.705 5.172 4.470 -0.005 0.000 0.297 117 S C -1.162 173.052 174.600 -0.643 0.000 1.115 117 S CA -0.492 57.485 58.200 -0.372 0.000 1.059 117 S CB 0.298 63.402 63.200 -0.160 0.000 1.046 117 S HN 0.394 nan 8.310 nan 0.000 0.506 118 F N 0.975 120.921 119.950 -0.007 0.000 2.520 118 F HA 0.624 5.148 4.527 -0.005 0.000 0.322 118 F C 0.381 176.090 175.800 -0.152 0.000 1.103 118 F CA -0.572 57.370 58.000 -0.096 0.000 0.926 118 F CB 2.053 41.031 39.000 -0.037 0.000 1.154 118 F HN 0.362 nan 8.300 nan 0.000 0.453 119 S N 1.908 117.559 115.700 -0.083 0.000 2.546 119 S HA 0.297 4.764 4.470 -0.005 0.000 0.272 119 S C -0.637 173.870 174.600 -0.155 0.000 1.140 119 S CA -1.187 56.956 58.200 -0.096 0.000 0.920 119 S CB 1.553 64.716 63.200 -0.062 0.000 1.083 119 S HN 0.707 nan 8.310 nan 0.000 0.476 120 N N 1.801 120.419 118.700 -0.138 0.000 2.716 120 N HA -0.140 4.596 4.740 -0.005 0.000 0.250 120 N C -0.679 174.713 175.510 -0.197 0.000 1.033 120 N CA 0.777 53.750 53.050 -0.129 0.000 0.727 120 N CB -0.562 37.877 38.487 -0.080 0.000 0.950 120 N HN 0.642 nan 8.380 nan 0.000 0.541 121 E N -0.031 119.944 120.200 -0.375 0.000 2.406 121 E HA 0.075 4.422 4.350 -0.005 0.000 0.258 121 E C 0.898 177.352 176.600 -0.244 0.000 1.043 121 E CA 0.198 56.301 56.400 -0.495 0.000 0.929 121 E CB 0.556 29.476 29.700 -1.301 0.000 0.969 121 E HN 0.223 nan 8.360 nan 0.000 0.462 122 S N 1.927 117.540 115.700 -0.146 0.000 2.425 122 S HA -0.128 4.339 4.470 -0.005 0.000 0.225 122 S C 1.990 176.579 174.600 -0.018 0.000 1.024 122 S CA 0.770 58.934 58.200 -0.060 0.000 0.951 122 S CB 0.024 63.195 63.200 -0.049 0.000 0.796 122 S HN 0.610 nan 8.310 nan 0.000 0.498 123 S N 1.567 117.253 115.700 -0.023 0.000 2.380 123 S HA -0.000 4.466 4.470 -0.005 0.000 0.229 123 S C 1.085 175.729 174.600 0.074 0.000 1.050 123 S CA 1.093 59.304 58.200 0.019 0.000 1.100 123 S CB -0.917 62.308 63.200 0.041 0.000 0.984 123 S HN 0.660 nan 8.310 nan 0.000 0.434 124 G N -0.739 108.181 108.800 0.200 0.000 2.698 124 G HA2 0.540 4.496 3.960 -0.005 0.000 0.293 124 G HA3 0.540 4.496 3.960 -0.005 0.000 0.293 124 G C -1.495 173.631 174.900 0.376 0.000 1.437 124 G CA -0.665 44.573 45.100 0.231 0.000 0.852 124 G HN 0.281 nan 8.290 nan 0.000 0.499 125 S N -0.079 115.772 115.700 0.251 0.000 2.509 125 S HA 0.602 5.069 4.470 -0.005 0.000 0.297 125 S C 0.336 175.046 174.600 0.183 0.000 1.118 125 S CA -0.562 57.797 58.200 0.265 0.000 1.074 125 S CB 1.286 64.586 63.200 0.166 0.000 1.038 125 S HN 0.514 nan 8.310 nan 0.000 0.498 126 L N 1.207 122.532 121.223 0.170 0.000 2.464 126 L HA 0.230 4.567 4.340 -0.005 0.000 0.264 126 L C 0.623 177.535 176.870 0.070 0.000 1.199 126 L CA -0.549 54.316 54.840 0.042 0.000 0.818 126 L CB 0.225 42.274 42.059 -0.017 0.000 1.102 126 L HN 0.830 nan 8.230 nan 0.000 0.473 127 c N -1.028 117.607 118.600 0.057 0.000 2.935 127 c HA 0.168 4.735 4.570 -0.005 0.000 0.308 127 c C 1.261 175.400 174.090 0.081 0.000 1.263 127 c CA -0.403 55.966 56.329 0.066 0.000 1.738 127 c CB -0.431 42.117 42.510 0.063 0.000 2.237 127 c HN 0.983 nan 8.230 nan 0.000 0.600 128 R N 0.535 121.098 120.500 0.104 0.000 3.776 128 R HA -0.162 4.174 4.340 -0.005 0.000 0.312 128 R C 0.660 177.147 176.300 0.311 0.000 1.181 128 R CA 1.040 57.248 56.100 0.180 0.000 0.836 128 R CB -2.695 27.677 30.300 0.120 0.000 1.324 128 R HN 0.746 nan 8.270 nan 0.000 0.501 129 T N -3.574 111.148 114.554 0.279 0.000 3.069 129 T HA 0.167 4.514 4.350 -0.005 0.000 0.252 129 T C 0.486 175.489 174.700 0.504 0.000 1.053 129 T CA -0.258 62.044 62.100 0.336 0.000 0.964 129 T CB 0.285 69.247 68.868 0.156 0.000 1.005 129 T HN 0.093 nan 8.240 nan 0.000 0.532 130 N N 1.120 119.991 118.700 0.285 0.000 2.225 130 N HA 0.722 5.458 4.740 -0.005 0.000 0.298 130 N C -1.557 173.673 175.510 -0.466 0.000 1.076 130 N CA -0.492 52.537 53.050 -0.035 0.000 0.792 130 N CB 2.225 40.742 38.487 0.049 0.000 1.498 130 N HN 0.373 nan 8.380 nan 0.000 0.474 131 A N 0.949 123.322 122.820 -0.746 0.000 2.422 131 A HA 0.721 5.038 4.320 -0.005 0.000 0.302 131 A C -0.956 176.330 177.584 -0.496 0.000 1.041 131 A CA -0.592 50.986 52.037 -0.766 0.000 0.708 131 A CB 1.680 19.961 19.000 -1.198 0.000 1.257 131 A HN 0.657 nan 8.150 nan 0.000 0.414 132 E N 0.984 120.840 120.200 -0.573 0.000 2.407 132 E HA 0.588 4.935 4.350 -0.005 0.000 0.279 132 E C -2.002 173.941 176.600 -1.095 0.000 1.012 132 E CA -0.628 55.403 56.400 -0.615 0.000 0.800 132 E CB 1.273 30.712 29.700 -0.436 0.000 1.276 132 E HN 0.345 nan 8.360 nan 0.000 0.452 133 F N 1.323 120.850 119.950 -0.704 0.000 2.445 133 F HA 0.487 5.011 4.527 -0.005 0.000 0.348 133 F C -0.291 174.847 175.800 -1.102 0.000 1.125 133 F CA -0.774 56.543 58.000 -1.138 0.000 0.983 133 F CB 1.288 39.604 39.000 -1.139 0.000 1.198 133 F HN 0.254 nan 8.300 nan 0.000 0.436 134 I N 4.630 124.493 120.570 -1.178 0.000 2.689 134 I HA 0.440 4.607 4.170 -0.005 0.000 0.299 134 I C -0.577 175.234 176.117 -0.509 0.000 1.059 134 I CA -0.940 59.776 61.300 -0.973 0.000 1.055 134 I CB 2.245 39.119 38.000 -1.877 0.000 1.243 134 I HN 0.343 nan 8.210 nan 0.000 0.425 135 I N 3.703 124.178 120.570 -0.158 0.000 2.378 135 I HA 0.427 4.594 4.170 -0.005 0.000 0.291 135 I C 0.005 176.171 176.117 0.082 0.000 0.992 135 I CA -0.341 61.007 61.300 0.081 0.000 1.154 135 I CB 1.600 39.767 38.000 0.279 0.000 1.315 135 I HN 0.664 nan 8.210 nan 0.000 0.448 136 E N 4.397 124.708 120.200 0.184 0.000 2.314 136 E HA 0.226 4.572 4.350 -0.005 0.000 0.272 136 E C -1.436 175.410 176.600 0.410 0.000 0.884 136 E CA -0.618 55.942 56.400 0.267 0.000 0.753 136 E CB 2.302 32.209 29.700 0.344 0.000 1.213 136 E HN 0.448 nan 8.360 nan 0.000 0.432 137 D N 4.392 124.914 120.400 0.205 0.000 2.422 137 D HA 0.166 4.803 4.640 -0.005 0.000 0.227 137 D C -0.480 175.987 176.300 0.278 0.000 1.190 137 D CA -0.296 53.804 54.000 0.167 0.000 0.905 137 D CB -0.361 40.334 40.800 -0.176 0.000 1.034 137 D HN 0.306 nan 8.370 nan 0.000 0.507 138 F N 1.302 121.378 119.950 0.210 0.000 2.251 138 F HA 0.605 5.129 4.527 -0.006 0.000 0.302 138 F C 0.504 176.413 175.800 0.182 0.000 1.143 138 F CA -0.948 57.165 58.000 0.188 0.000 1.104 138 F CB 0.041 39.022 39.000 -0.033 0.000 1.516 138 F HN 0.179 nan 8.300 nan 0.000 0.511 139 E N -1.356 118.966 120.200 0.203 0.000 2.359 139 E HA 0.573 4.920 4.350 -0.005 0.000 0.266 139 E C -1.789 174.827 176.600 0.026 0.000 0.920 139 E CA -1.115 55.233 56.400 -0.087 0.000 0.788 139 E CB 2.323 31.756 29.700 -0.443 0.000 1.279 139 E HN 0.641 nan 8.360 nan 0.000 0.438 140 E N 0.555 120.722 120.200 -0.055 0.000 2.224 140 E HA 0.448 4.795 4.350 -0.005 0.000 0.265 140 E C -1.064 175.506 176.600 -0.050 0.000 0.878 140 E CA -0.755 55.643 56.400 -0.004 0.000 0.759 140 E CB 1.553 31.271 29.700 0.031 0.000 1.164 140 E HN 0.595 nan 8.360 nan 0.000 0.414 141 c N 1.288 119.864 118.600 -0.040 0.000 3.312 141 c HA 0.459 5.026 4.570 -0.005 0.000 0.368 141 c C -0.204 173.867 174.090 -0.032 0.000 2.465 141 c CA -1.111 55.191 56.329 -0.047 0.000 1.359 141 c CB 0.297 42.774 42.510 -0.055 0.000 2.896 141 c HN 0.883 nan 8.230 nan 0.000 0.470 142 N N 0.596 119.277 118.700 -0.032 0.000 2.447 142 N HA 0.325 5.062 4.740 -0.005 0.000 0.271 142 N C 0.808 176.301 175.510 -0.029 0.000 1.226 142 N CA 0.111 53.145 53.050 -0.027 0.000 0.980 142 N CB 0.133 38.605 38.487 -0.024 0.000 1.206 142 N HN 0.777 nan 8.380 nan 0.000 0.558 143 S N -0.413 115.271 115.700 -0.027 0.000 2.381 143 S HA -0.372 4.095 4.470 -0.005 0.000 0.230 143 S C 1.544 176.124 174.600 -0.032 0.000 1.052 143 S CA 1.442 59.624 58.200 -0.029 0.000 1.068 143 S CB -0.921 62.264 63.200 -0.025 0.000 0.918 143 S HN 0.707 nan 8.310 nan 0.000 0.448 144 N N 2.661 121.343 118.700 -0.030 0.000 2.000 144 N HA -0.114 4.622 4.740 -0.005 0.000 0.198 144 N C 1.392 176.878 175.510 -0.040 0.000 1.057 144 N CA 2.427 55.458 53.050 -0.032 0.000 0.858 144 N CB -0.925 37.545 38.487 -0.027 0.000 1.057 144 N HN 0.829 nan 8.380 nan 0.000 0.423 145 G N -0.859 107.919 108.800 -0.037 0.000 2.407 145 G HA2 -0.062 3.894 3.960 -0.005 0.000 0.210 145 G HA3 -0.062 3.894 3.960 -0.005 0.000 0.210 145 G C -0.219 174.661 174.900 -0.033 0.000 1.015 145 G CA 0.427 45.504 45.100 -0.038 0.000 0.807 145 G HN 0.681 nan 8.290 nan 0.000 0.539 146 S N -0.353 115.327 115.700 -0.034 0.000 2.798 146 S HA 0.575 5.041 4.470 -0.005 0.000 0.312 146 S C 0.140 174.717 174.600 -0.039 0.000 1.122 146 S CA 0.618 58.798 58.200 -0.033 0.000 0.949 146 S CB 0.942 64.127 63.200 -0.025 0.000 1.235 146 S HN 0.484 nan 8.310 nan 0.000 0.552 147 D N 0.313 120.691 120.400 -0.037 0.000 2.686 147 D HA -0.142 4.495 4.640 -0.005 0.000 0.235 147 D C -0.335 175.931 176.300 -0.057 0.000 1.160 147 D CA 0.565 54.542 54.000 -0.038 0.000 0.645 147 D CB -2.155 38.628 40.800 -0.028 0.000 1.039 147 D HN 0.409 nan 8.370 nan 0.000 0.423 148 c N 0.687 119.236 118.600 -0.085 0.000 2.443 148 c HA 0.514 5.081 4.570 -0.005 0.000 0.369 148 c C 0.796 174.786 174.090 -0.167 0.000 1.241 148 c CA -0.533 55.713 56.329 -0.140 0.000 2.413 148 c CB 1.559 43.948 42.510 -0.201 0.000 2.451 148 c HN 0.188 nan 8.230 nan 0.000 0.595 149 E N 0.113 120.188 120.200 -0.210 0.000 2.343 149 E HA 0.359 4.706 4.350 -0.005 0.000 0.278 149 E C -1.464 174.992 176.600 -0.240 0.000 0.910 149 E CA -0.333 55.967 56.400 -0.166 0.000 0.757 149 E CB 1.586 31.250 29.700 -0.060 0.000 1.218 149 E HN 0.520 nan 8.360 nan 0.000 0.435 150 F N 1.445 121.372 119.950 -0.038 0.000 2.427 150 F HA 0.119 4.644 4.527 -0.004 0.000 0.352 150 F C 1.142 176.875 175.800 -0.111 0.000 1.100 150 F CA -0.685 57.272 58.000 -0.073 0.000 1.191 150 F CB 0.916 39.886 39.000 -0.050 0.000 1.128 150 F HN 0.147 nan 8.300 nan 0.000 0.533 151 V N 2.359 122.243 119.914 -0.050 0.000 3.096 151 V HA 0.284 4.401 4.120 -0.005 0.000 0.306 151 V C -2.553 173.517 176.094 -0.039 0.000 1.088 151 V CA -1.990 60.218 62.300 -0.153 0.000 1.129 151 V CB 0.067 31.586 31.823 -0.507 0.000 1.014 151 V HN 0.486 nan 8.190 nan 0.000 0.486 152 P HA 0.223 nan 4.420 nan 0.000 0.271 152 P C -0.791 176.573 177.300 0.105 0.000 1.216 152 P CA -0.016 63.123 63.100 0.065 0.000 0.771 152 P CB 0.184 31.915 31.700 0.052 0.000 0.864 153 F N 3.057 123.020 119.950 0.022 0.000 2.462 153 F HA 0.334 4.856 4.527 -0.009 0.000 0.360 153 F C 0.733 176.628 175.800 0.159 0.000 1.134 153 F CA -0.624 57.432 58.000 0.093 0.000 1.148 153 F CB 0.177 39.280 39.000 0.172 0.000 1.147 153 F HN 0.315 nan 8.300 nan 0.000 0.550 154 A N 4.579 127.263 122.820 -0.227 0.000 2.483 154 A HA 0.322 4.638 4.320 -0.005 0.000 0.238 154 A C 0.203 177.550 177.584 -0.395 0.000 1.070 154 A CA 0.015 51.943 52.037 -0.181 0.000 0.770 154 A CB 0.020 19.021 19.000 0.001 0.000 1.008 154 A HN 0.822 nan 8.150 nan 0.000 0.497 155 S N 0.802 116.150 115.700 -0.588 0.000 2.601 155 S HA 0.767 5.234 4.470 -0.005 0.000 0.271 155 S C -0.319 173.889 174.600 -0.653 0.000 1.305 155 S CA -0.132 57.200 58.200 -1.445 0.000 1.022 155 S CB 0.458 62.894 63.200 -1.274 0.000 0.940 155 S HN 1.463 nan 8.310 nan 0.000 0.525 156 F N -1.313 118.251 119.950 -0.643 0.000 2.685 156 F HA 0.885 5.413 4.527 0.002 0.000 0.315 156 F C -0.812 174.850 175.800 -0.230 0.000 1.126 156 F CA -0.626 57.136 58.000 -0.397 0.000 0.950 156 F CB 1.282 39.973 39.000 -0.514 0.000 1.360 156 F HN 0.938 nan 8.300 nan 0.000 0.469 157 S N -0.013 115.687 115.700 0.001 0.000 2.586 157 S HA 0.681 5.148 4.470 -0.005 0.000 0.277 157 S C -3.382 171.223 174.600 0.007 0.000 1.131 157 S CA -1.091 57.104 58.200 -0.007 0.000 0.848 157 S CB 1.965 65.120 63.200 -0.075 0.000 1.091 157 S HN 0.742 nan 8.310 nan 0.000 0.453 158 P HA 0.474 nan 4.420 nan 0.000 0.318 158 P C -0.034 177.332 177.300 0.110 0.000 1.309 158 P CA -0.323 62.793 63.100 0.027 0.000 0.736 158 P CB 0.099 31.804 31.700 0.008 0.000 1.440 159 A N -0.377 122.504 122.820 0.102 0.000 2.531 159 A HA 0.206 4.523 4.320 -0.005 0.000 0.236 159 A C 0.223 177.891 177.584 0.140 0.000 1.062 159 A CA -0.096 52.054 52.037 0.189 0.000 0.760 159 A CB -0.675 18.393 19.000 0.113 0.000 0.995 159 A HN 0.288 nan 8.150 nan 0.000 0.501 160 V N 3.326 123.335 119.914 0.158 0.000 2.432 160 V HA 0.257 4.374 4.120 -0.005 0.000 0.275 160 V C 0.167 176.196 176.094 -0.109 0.000 1.043 160 V CA -0.078 62.175 62.300 -0.079 0.000 0.925 160 V CB 0.855 32.530 31.823 -0.247 0.000 0.985 160 V HN 0.947 nan 8.190 nan 0.000 0.466 161 E N 4.480 124.581 120.200 -0.164 0.000 2.210 161 E HA 0.455 4.802 4.350 -0.005 0.000 0.266 161 E C -1.519 174.963 176.600 -0.197 0.000 0.883 161 E CA -0.565 55.767 56.400 -0.114 0.000 0.761 161 E CB 2.083 31.764 29.700 -0.033 0.000 1.156 161 E HN 0.489 nan 8.360 nan 0.000 0.412 162 F N 2.197 122.144 119.950 -0.005 0.000 2.390 162 F HA 0.169 4.693 4.527 -0.006 0.000 0.361 162 F C 0.951 176.702 175.800 -0.082 0.000 1.124 162 F CA -0.444 57.545 58.000 -0.018 0.000 1.149 162 F CB 0.990 39.966 39.000 -0.040 0.000 1.160 162 F HN 0.251 nan 8.300 nan 0.000 0.501 163 T N -0.898 113.715 114.554 0.098 0.000 2.943 163 T HA 0.283 4.630 4.350 -0.005 0.000 0.284 163 T C -0.168 174.548 174.700 0.027 0.000 1.015 163 T CA -0.918 61.201 62.100 0.031 0.000 1.042 163 T CB 1.298 70.177 68.868 0.018 0.000 1.055 163 T HN 0.589 nan 8.240 nan 0.000 0.500 164 D N -0.490 119.907 120.400 -0.004 0.000 2.689 164 D HA -0.150 4.487 4.640 -0.005 0.000 0.237 164 D C -0.251 176.050 176.300 0.002 0.000 1.148 164 D CA 0.253 54.255 54.000 0.003 0.000 0.656 164 D CB -1.975 38.842 40.800 0.028 0.000 1.050 164 D HN 0.699 nan 8.370 nan 0.000 0.426 165 C N 0.882 120.120 119.300 -0.103 0.000 2.648 165 C HA 0.372 4.829 4.460 -0.005 0.000 0.419 165 C C 1.245 176.230 174.990 -0.007 0.000 1.352 165 C CA -0.136 58.756 59.018 -0.210 0.000 1.816 165 C CB 0.646 27.882 27.740 -0.841 0.000 2.598 165 C HN 0.455 nan 8.230 nan 0.000 0.598 166 S N 2.138 117.960 115.700 0.203 0.000 2.571 166 S HA 0.767 5.233 4.470 -0.005 0.000 0.284 166 S C -1.155 173.586 174.600 0.235 0.000 1.128 166 S CA -0.434 57.873 58.200 0.177 0.000 0.970 166 S CB 0.943 64.216 63.200 0.121 0.000 1.039 166 S HN 0.590 nan 8.310 nan 0.000 0.485 167 V N 3.736 123.760 119.914 0.183 0.000 2.760 167 V HA 0.730 4.847 4.120 -0.005 0.000 0.309 167 V C -0.247 175.948 176.094 0.168 0.000 1.077 167 V CA -0.673 61.727 62.300 0.165 0.000 0.910 167 V CB 2.153 34.079 31.823 0.171 0.000 1.008 167 V HN 1.005 nan 8.190 nan 0.000 0.424 168 T N 0.011 114.674 114.554 0.180 0.000 2.861 168 T HA 0.586 4.933 4.350 -0.005 0.000 0.287 168 T C -0.455 174.355 174.700 0.184 0.000 1.003 168 T CA -0.655 61.538 62.100 0.154 0.000 0.977 168 T CB 1.746 70.676 68.868 0.104 0.000 0.996 168 T HN 0.555 nan 8.240 nan 0.000 0.448 169 S N 2.905 118.665 115.700 0.100 0.000 2.426 169 S HA 0.378 4.845 4.470 -0.005 0.000 0.236 169 S C -0.090 174.493 174.600 -0.029 0.000 1.368 169 S CA -0.307 57.879 58.200 -0.023 0.000 1.154 169 S CB -0.763 62.344 63.200 -0.154 0.000 1.037 169 S HN 0.951 nan 8.310 nan 0.000 0.481 170 D N 2.872 123.270 120.400 -0.003 0.000 2.956 170 D HA -0.142 4.495 4.640 -0.005 0.000 0.223 170 D C 0.826 177.136 176.300 0.017 0.000 1.102 170 D CA 1.514 55.514 54.000 0.000 0.000 0.797 170 D CB -1.317 39.470 40.800 -0.022 0.000 1.094 170 D HN 1.203 nan 8.370 nan 0.000 0.438 171 G N -0.071 108.750 108.800 0.034 0.000 2.199 171 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.254 171 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.254 171 G C -0.036 174.886 174.900 0.037 0.000 0.982 171 G CA 0.615 45.736 45.100 0.036 0.000 0.632 171 G HN 0.550 nan 8.290 nan 0.000 0.529 172 E N 1.214 121.435 120.200 0.035 0.000 2.156 172 E HA 0.583 4.930 4.350 -0.005 0.000 0.279 172 E C -0.064 176.569 176.600 0.055 0.000 0.965 172 E CA -0.450 55.972 56.400 0.036 0.000 0.789 172 E CB 1.494 31.207 29.700 0.023 0.000 1.098 172 E HN 0.144 nan 8.360 nan 0.000 0.397 173 S N 1.700 117.433 115.700 0.056 0.000 2.552 173 S HA 0.075 4.541 4.470 -0.005 0.000 0.289 173 S C 0.120 174.767 174.600 0.078 0.000 1.304 173 S CA -0.474 57.768 58.200 0.070 0.000 1.063 173 S CB 0.486 63.719 63.200 0.056 0.000 0.848 173 S HN 0.282 nan 8.310 nan 0.000 0.499 174 V N 2.642 122.621 119.914 0.109 0.000 2.547 174 V HA 0.391 4.508 4.120 -0.005 0.000 0.299 174 V C 0.487 176.640 176.094 0.100 0.000 1.040 174 V CA -0.821 61.551 62.300 0.120 0.000 0.913 174 V CB 1.940 33.886 31.823 0.206 0.000 0.992 174 V HN 0.871 nan 8.190 nan 0.000 0.449 175 S N 2.536 118.284 115.700 0.079 0.000 2.510 175 S HA 0.148 4.615 4.470 -0.005 0.000 0.279 175 S C 0.727 175.361 174.600 0.057 0.000 1.284 175 S CA -0.462 57.772 58.200 0.056 0.000 1.059 175 S CB 0.268 63.494 63.200 0.042 0.000 0.901 175 S HN 0.618 nan 8.310 nan 0.000 0.491 176 L N 4.531 125.772 121.223 0.030 0.000 2.622 176 L HA 0.123 4.460 4.340 -0.005 0.000 0.233 176 L C 1.201 178.075 176.870 0.008 0.000 1.156 176 L CA 1.314 56.160 54.840 0.009 0.000 0.866 176 L CB -0.298 41.728 42.059 -0.054 0.000 0.980 176 L HN 0.631 nan 8.230 nan 0.000 0.448 177 D N -0.695 119.714 120.400 0.016 0.000 2.317 177 D HA -0.090 4.547 4.640 -0.005 0.000 0.211 177 D C 1.285 177.599 176.300 0.024 0.000 0.966 177 D CA 0.758 54.767 54.000 0.014 0.000 0.876 177 D CB 0.127 40.935 40.800 0.014 0.000 0.927 177 D HN 0.386 nan 8.370 nan 0.000 0.519 178 D N 0.215 120.638 120.400 0.038 0.000 2.367 178 D HA 0.107 4.744 4.640 -0.005 0.000 0.207 178 D C 0.694 177.022 176.300 0.048 0.000 1.034 178 D CA 0.034 54.061 54.000 0.045 0.000 0.861 178 D CB 0.442 41.279 40.800 0.060 0.000 0.943 178 D HN 0.016 nan 8.370 nan 0.000 0.515 179 A N 1.110 123.958 122.820 0.045 0.000 2.561 179 A HA 0.005 4.322 4.320 -0.005 0.000 0.234 179 A C 0.506 178.110 177.584 0.032 0.000 1.055 179 A CA 0.317 52.379 52.037 0.042 0.000 0.756 179 A CB 0.292 19.313 19.000 0.035 0.000 0.986 179 A HN -0.017 nan 8.150 nan 0.000 0.505 180 Q N 0.472 120.292 119.800 0.034 0.000 2.259 180 Q HA 0.528 4.865 4.340 -0.005 0.000 0.246 180 Q C -0.538 175.479 176.000 0.028 0.000 0.920 180 Q CA -0.063 55.757 55.803 0.029 0.000 0.895 180 Q CB 0.986 29.742 28.738 0.029 0.000 1.220 180 Q HN 0.602 nan 8.270 nan 0.000 0.439 181 I N 1.864 122.448 120.570 0.024 0.000 2.354 181 I HA 0.325 4.492 4.170 -0.005 0.000 0.292 181 I C -0.010 176.124 176.117 0.029 0.000 0.989 181 I CA -0.268 61.048 61.300 0.026 0.000 1.188 181 I CB 1.214 39.227 38.000 0.020 0.000 1.342 181 I HN 0.520 nan 8.210 nan 0.000 0.457 182 T N 6.185 120.764 114.554 0.042 0.000 2.908 182 T HA 0.544 4.891 4.350 -0.005 0.000 0.290 182 T C -0.640 174.087 174.700 0.045 0.000 1.034 182 T CA -0.502 61.624 62.100 0.044 0.000 1.010 182 T CB 1.491 70.406 68.868 0.078 0.000 1.068 182 T HN 0.471 nan 8.240 nan 0.000 0.481 183 Q N 2.100 121.914 119.800 0.023 0.000 2.377 183 Q HA 0.462 4.798 4.340 -0.005 0.000 0.271 183 Q C -0.725 175.265 176.000 -0.018 0.000 1.077 183 Q CA -0.751 55.061 55.803 0.016 0.000 0.820 183 Q CB 2.100 30.837 28.738 -0.002 0.000 1.347 183 Q HN 0.544 nan 8.270 nan 0.000 0.444 184 V N 3.405 123.294 119.914 -0.042 0.000 2.479 184 V HA 0.170 4.287 4.120 -0.005 0.000 0.281 184 V C 0.294 176.289 176.094 -0.165 0.000 1.031 184 V CA 0.323 62.523 62.300 -0.167 0.000 1.038 184 V CB -0.032 31.556 31.823 -0.393 0.000 0.981 184 V HN 0.532 nan 8.190 nan 0.000 0.478 185 I N 6.716 127.187 120.570 -0.165 0.000 2.406 185 I HA 0.533 4.700 4.170 -0.005 0.000 0.290 185 I C -0.461 175.567 176.117 -0.150 0.000 0.999 185 I CA -0.342 60.879 61.300 -0.132 0.000 1.124 185 I CB 1.790 39.731 38.000 -0.098 0.000 1.289 185 I HN 0.412 nan 8.210 nan 0.000 0.441 186 I N 5.269 125.770 120.570 -0.115 0.000 2.498 186 I HA 0.283 4.450 4.170 -0.005 0.000 0.290 186 I C 0.082 176.165 176.117 -0.056 0.000 1.032 186 I CA -0.627 60.616 61.300 -0.094 0.000 1.073 186 I CB 1.742 39.703 38.000 -0.065 0.000 1.251 186 I HN 0.681 nan 8.210 nan 0.000 0.426 187 N N 4.718 123.388 118.700 -0.049 0.000 2.721 187 N HA -0.229 4.508 4.740 -0.005 0.000 0.249 187 N C -0.227 175.262 175.510 -0.034 0.000 1.072 187 N CA 0.386 53.417 53.050 -0.031 0.000 0.710 187 N CB -0.787 37.691 38.487 -0.014 0.000 0.993 187 N HN 0.736 nan 8.380 nan 0.000 0.547 188 N N -1.118 117.555 118.700 -0.046 0.000 2.747 188 N HA -0.178 4.559 4.740 -0.005 0.000 0.249 188 N C -1.194 174.291 175.510 -0.041 0.000 1.107 188 N CA 1.239 54.263 53.050 -0.044 0.000 0.707 188 N CB -0.469 37.997 38.487 -0.034 0.000 1.054 188 N HN 0.535 nan 8.380 nan 0.000 0.555 189 Q N 0.445 120.216 119.800 -0.047 0.000 2.304 189 Q HA 0.295 4.631 4.340 -0.005 0.000 0.270 189 Q C -0.853 175.109 176.000 -0.063 0.000 1.035 189 Q CA -0.547 55.228 55.803 -0.048 0.000 0.781 189 Q CB 1.613 30.327 28.738 -0.039 0.000 1.261 189 Q HN 0.029 nan 8.270 nan 0.000 0.444 190 D N 1.482 121.843 120.400 -0.065 0.000 2.417 190 D HA 0.048 4.685 4.640 -0.005 0.000 0.250 190 D C 1.162 177.397 176.300 -0.107 0.000 1.166 190 D CA 0.186 54.141 54.000 -0.074 0.000 0.881 190 D CB 1.152 41.918 40.800 -0.058 0.000 1.164 190 D HN 0.345 nan 8.370 nan 0.000 0.467 191 V N -0.176 119.670 119.914 -0.114 0.000 3.578 191 V HA 0.206 4.323 4.120 -0.005 0.000 0.290 191 V C 0.612 176.620 176.094 -0.144 0.000 1.376 191 V CA 0.140 62.326 62.300 -0.190 0.000 1.083 191 V CB -0.314 31.500 31.823 -0.015 0.000 0.911 191 V HN 0.542 nan 8.190 nan 0.000 0.433 192 T N -2.017 112.529 114.554 -0.014 0.000 2.916 192 T HA 0.674 5.021 4.350 -0.005 0.000 0.292 192 T C -1.352 173.372 174.700 0.040 0.000 1.055 192 T CA -0.184 61.976 62.100 0.100 0.000 1.009 192 T CB 2.588 71.603 68.868 0.245 0.000 1.118 192 T HN 0.205 nan 8.240 nan 0.000 0.497 193 D N 0.837 121.279 120.400 0.069 0.000 2.378 193 D HA 0.368 5.004 4.640 -0.005 0.000 0.265 193 D C -0.925 175.425 176.300 0.084 0.000 1.229 193 D CA -0.360 53.667 54.000 0.044 0.000 0.914 193 D CB 0.120 40.928 40.800 0.013 0.000 1.140 193 D HN 0.752 nan 8.370 nan 0.000 0.516 194 c N 2.197 120.849 118.600 0.087 0.000 2.358 194 c HA 0.926 5.493 4.570 -0.005 0.000 0.342 194 c C 0.055 174.183 174.090 0.063 0.000 1.234 194 c CA -0.442 55.947 56.329 0.100 0.000 1.969 194 c CB 0.442 43.019 42.510 0.111 0.000 2.346 194 c HN 0.728 nan 8.230 nan 0.000 0.525 195 S N 1.306 117.042 115.700 0.059 0.000 2.550 195 S HA 0.756 5.223 4.470 -0.005 0.000 0.270 195 S C -1.428 173.185 174.600 0.022 0.000 1.145 195 S CA -0.636 57.584 58.200 0.034 0.000 0.852 195 S CB 0.895 64.111 63.200 0.027 0.000 1.119 195 S HN 0.494 nan 8.310 nan 0.000 0.465 196 V N 1.590 121.506 119.914 0.004 0.000 2.547 196 V HA 0.883 5.000 4.120 -0.005 0.000 0.299 196 V C -0.162 175.922 176.094 -0.016 0.000 1.040 196 V CA -0.388 61.901 62.300 -0.018 0.000 0.913 196 V CB 1.690 33.495 31.823 -0.031 0.000 0.992 196 V HN 1.031 nan 8.190 nan 0.000 0.449 197 S N 2.505 118.189 115.700 -0.026 0.000 2.653 197 S HA 0.612 5.079 4.470 -0.005 0.000 0.268 197 S C 0.192 174.775 174.600 -0.029 0.000 1.153 197 S CA 0.595 58.784 58.200 -0.020 0.000 1.036 197 S CB 0.679 63.873 63.200 -0.010 0.000 1.103 197 S HN 1.871 nan 8.310 nan 0.000 0.466 198 G N 3.747 112.530 108.800 -0.028 0.000 2.565 198 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.295 198 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.295 198 G C 0.729 175.598 174.900 -0.052 0.000 1.165 198 G CA 1.135 46.216 45.100 -0.030 0.000 0.977 198 G HN 1.828 nan 8.290 nan 0.000 0.546 199 T N -2.109 112.411 114.554 -0.057 0.000 3.214 199 T HA 0.562 4.908 4.350 -0.005 0.000 0.264 199 T C 0.373 175.001 174.700 -0.120 0.000 1.012 199 T CA 1.089 63.134 62.100 -0.091 0.000 0.901 199 T CB 0.327 69.160 68.868 -0.060 0.000 1.070 199 T HN 0.789 nan 8.240 nan 0.000 0.561 200 T N 1.896 116.394 114.554 -0.092 0.000 2.792 200 T HA 0.560 4.907 4.350 -0.005 0.000 0.280 200 T C -0.529 174.132 174.700 -0.066 0.000 0.990 200 T CA -0.477 61.581 62.100 -0.070 0.000 0.960 200 T CB 1.829 70.681 68.868 -0.026 0.000 0.939 200 T HN 0.095 nan 8.240 nan 0.000 0.439 201 V N 3.271 123.155 119.914 -0.050 0.000 2.370 201 V HA 0.563 4.680 4.120 -0.005 0.000 0.279 201 V C 0.226 176.399 176.094 0.131 0.000 1.029 201 V CA -0.452 61.855 62.300 0.012 0.000 0.870 201 V CB 1.540 33.340 31.823 -0.040 0.000 0.984 201 V HN 0.890 nan 8.190 nan 0.000 0.451 202 S N 4.522 120.281 115.700 0.098 0.000 2.478 202 S HA 0.552 5.019 4.470 -0.005 0.000 0.312 202 S C -0.730 173.951 174.600 0.135 0.000 1.094 202 S CA -0.409 57.851 58.200 0.101 0.000 1.081 202 S CB 0.708 63.944 63.200 0.058 0.000 1.007 202 S HN 0.787 nan 8.310 nan 0.000 0.475 203 c N 4.460 123.166 118.600 0.176 0.000 2.346 203 c HA 0.741 5.308 4.570 -0.005 0.000 0.326 203 c C 0.280 174.578 174.090 0.347 0.000 1.224 203 c CA -0.881 55.598 56.329 0.249 0.000 1.408 203 c CB 0.122 42.820 42.510 0.313 0.000 2.089 203 c HN 0.935 nan 8.230 nan 0.000 0.456 204 S N 2.291 118.139 115.700 0.248 0.000 2.638 204 S HA 0.671 5.138 4.470 -0.005 0.000 0.298 204 S C -0.881 173.735 174.600 0.026 0.000 1.111 204 S CA -0.577 57.720 58.200 0.162 0.000 1.027 204 S CB 0.986 64.216 63.200 0.049 0.000 1.064 204 S HN 0.697 nan 8.310 nan 0.000 0.525 205 Y N 1.074 121.038 120.300 -0.559 0.000 2.304 205 Y HA 0.561 5.108 4.550 -0.005 0.000 0.327 205 Y C -0.329 175.442 175.900 -0.214 0.000 1.209 205 Y CA 0.004 57.758 58.100 -0.576 0.000 1.299 205 Y CB 0.594 38.378 38.460 -1.126 0.000 1.249 205 Y HN 0.599 nan 8.280 nan 0.000 0.519 206 V N 0.000 119.433 119.914 -0.801 0.000 2.409 206 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 206 V CA 0.000 62.021 62.300 -0.465 0.000 1.235 206 V CB 0.000 31.664 31.823 -0.265 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556