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_A 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 0.000 174.644 174.700 -0.093 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 2 V N 2.558 122.370 119.914 -0.171 0.000 2.415 2 V HA 0.315 4.435 4.120 0.001 0.000 0.267 2 V C 0.965 176.882 176.094 -0.295 0.000 1.042 2 V CA 0.230 62.348 62.300 -0.303 0.000 1.000 2 V CB 0.118 31.576 31.823 -0.608 0.000 1.015 2 V HN 0.867 nan 8.190 nan 0.000 0.478 3 E N 2.246 122.320 120.200 -0.210 0.000 2.127 3 E HA 0.043 4.393 4.350 0.001 0.000 0.191 3 E C 0.967 177.454 176.600 -0.189 0.000 0.964 3 E CA 0.515 56.814 56.400 -0.169 0.000 0.832 3 E CB 0.274 29.906 29.700 -0.112 0.000 0.790 3 E HN 0.597 nan 8.360 nan 0.000 0.465 4 S N 0.837 116.424 115.700 -0.189 0.000 2.596 4 S HA 0.169 4.639 4.470 0.001 0.000 0.318 4 S C 0.024 174.514 174.600 -0.185 0.000 1.097 4 S CA -0.776 57.325 58.200 -0.164 0.000 1.080 4 S CB 0.334 63.470 63.200 -0.107 0.000 0.991 4 S HN 0.269 nan 8.310 nan 0.000 0.471 5 N N 3.646 122.250 118.700 -0.160 0.000 2.299 5 N HA 0.067 4.808 4.740 0.001 0.000 0.187 5 N C -0.616 175.025 175.510 0.218 0.000 1.099 5 N CA -0.102 52.899 53.050 -0.082 0.000 0.867 5 N CB -0.019 38.419 38.487 -0.082 0.000 0.974 5 N HN 0.486 nan 8.380 nan 0.000 0.477 6 W N 0.866 122.119 121.300 -0.080 0.000 2.520 6 W HA 0.734 5.394 4.660 0.001 0.000 0.323 6 W C 0.207 176.689 176.519 -0.061 0.000 1.062 6 W CA -0.750 56.569 57.345 -0.042 0.000 1.215 6 W CB 1.784 31.225 29.460 -0.031 0.000 1.340 6 W HN 0.031 nan 8.180 nan 0.000 0.516 7 G N 1.036 109.924 108.800 0.146 0.000 2.643 7 G HA2 0.680 4.640 3.960 0.001 0.000 0.305 7 G HA3 0.680 4.640 3.960 0.001 0.000 0.305 7 G C -0.351 174.579 174.900 0.049 0.000 1.387 7 G CA 0.063 45.227 45.100 0.106 0.000 0.982 7 G HN 0.988 nan 8.290 nan 0.000 0.501 8 G N -0.123 108.706 108.800 0.048 0.000 2.260 8 G HA2 0.525 4.486 3.960 0.001 0.000 0.250 8 G HA3 0.525 4.486 3.960 0.001 0.000 0.250 8 G C -0.651 174.246 174.900 -0.005 0.000 1.340 8 G CA 0.075 45.173 45.100 -0.003 0.000 1.056 8 G HN 1.890 nan 8.290 nan 0.000 0.471 9 A N -0.198 122.600 122.820 -0.037 0.000 2.276 9 A HA 0.814 5.134 4.320 0.001 0.000 0.316 9 A C -0.282 177.315 177.584 0.021 0.000 1.229 9 A CA -0.381 51.664 52.037 0.013 0.000 0.851 9 A CB 0.298 19.310 19.000 0.021 0.000 1.165 9 A HN 0.986 nan 8.150 nan 0.000 0.513 10 I N 3.182 123.774 120.570 0.037 0.000 2.447 10 I HA 0.297 4.467 4.170 0.001 0.000 0.287 10 I C -0.796 175.336 176.117 0.024 0.000 1.023 10 I CA -0.254 61.065 61.300 0.032 0.000 1.083 10 I CB 1.739 39.798 38.000 0.099 0.000 1.245 10 I HN 0.491 nan 8.210 nan 0.000 0.434 11 L N 6.490 127.697 121.223 -0.026 0.000 2.295 11 L HA 0.495 4.835 4.340 0.001 0.000 0.285 11 L C -0.529 176.405 176.870 0.106 0.000 1.035 11 L CA -0.739 54.122 54.840 0.036 0.000 0.806 11 L CB 1.386 43.458 42.059 0.021 0.000 1.214 11 L HN 0.394 nan 8.230 nan 0.000 0.426 12 I N 2.992 123.679 120.570 0.195 0.000 2.328 12 I HA 0.557 4.728 4.170 0.001 0.000 0.287 12 I C 0.603 176.903 176.117 0.305 0.000 1.012 12 I CA 0.049 61.491 61.300 0.237 0.000 1.195 12 I CB 0.543 38.616 38.000 0.122 0.000 1.350 12 I HN 0.741 nan 8.210 nan 0.000 0.464 13 G N 4.709 113.754 108.800 0.408 0.000 3.000 13 G HA2 0.708 4.668 3.960 0.001 0.000 0.170 13 G HA3 0.708 4.668 3.960 0.001 0.000 0.170 13 G C -1.047 173.700 174.900 -0.255 0.000 1.160 13 G CA 0.020 45.103 45.100 -0.028 0.000 0.945 13 G HN 0.606 nan 8.290 nan 0.000 0.593 14 S N -1.352 113.948 115.700 -0.666 0.000 2.588 14 S HA 0.497 4.967 4.470 0.001 0.000 0.269 14 S C -0.878 173.391 174.600 -0.551 0.000 1.157 14 S CA 0.300 58.237 58.200 -0.437 0.000 0.824 14 S CB 1.933 65.011 63.200 -0.203 0.000 1.126 14 S HN 0.841 nan 8.310 nan 0.000 0.464 15 D N 0.030 120.274 120.400 -0.260 0.000 2.737 15 D HA -0.152 4.489 4.640 0.001 0.000 0.233 15 D C -0.795 175.427 176.300 -0.130 0.000 1.155 15 D CA 0.956 54.866 54.000 -0.149 0.000 0.667 15 D CB -1.402 39.328 40.800 -0.117 0.000 1.060 15 D HN 0.548 nan 8.370 nan 0.000 0.427 16 F N 0.339 120.297 119.950 0.013 0.000 2.578 16 F HA 0.054 4.581 4.527 -0.000 0.000 0.376 16 F C 1.745 177.553 175.800 0.013 0.000 1.085 16 F CA 0.147 58.153 58.000 0.011 0.000 1.260 16 F CB 0.598 39.597 39.000 -0.001 0.000 1.095 16 F HN -0.199 nan 8.300 nan 0.000 0.573 17 D N -0.211 120.316 120.400 0.210 0.000 2.716 17 D HA 0.099 4.739 4.640 0.001 0.000 0.273 17 D C -0.179 176.189 176.300 0.113 0.000 1.024 17 D CA 0.739 54.818 54.000 0.132 0.000 0.944 17 D CB 0.517 41.375 40.800 0.097 0.000 1.186 17 D HN 0.378 nan 8.370 nan 0.000 0.485 18 T N 0.197 114.819 114.554 0.114 0.000 2.912 18 T HA 0.645 4.995 4.350 0.001 0.000 0.299 18 T C -1.113 173.619 174.700 0.053 0.000 1.052 18 T CA -0.652 61.495 62.100 0.077 0.000 0.996 18 T CB 2.657 71.572 68.868 0.079 0.000 1.070 18 T HN -0.286 nan 8.240 nan 0.000 0.465 19 V N 2.232 122.147 119.914 0.002 0.000 2.623 19 V HA 0.768 4.889 4.120 0.001 0.000 0.304 19 V C -0.605 175.490 176.094 0.002 0.000 1.054 19 V CA -0.652 61.611 62.300 -0.061 0.000 0.882 19 V CB 1.958 33.604 31.823 -0.295 0.000 1.002 19 V HN 1.014 nan 8.190 nan 0.000 0.424 20 S N 2.197 117.979 115.700 0.136 0.000 2.556 20 S HA 1.000 5.470 4.470 0.001 0.000 0.271 20 S C -0.464 174.333 174.600 0.329 0.000 1.135 20 S CA -0.194 58.113 58.200 0.179 0.000 0.858 20 S CB 2.271 65.548 63.200 0.127 0.000 1.114 20 S HN 1.420 nan 8.310 nan 0.000 0.468 21 A N 0.968 123.965 122.820 0.296 0.000 2.515 21 A HA 0.832 5.152 4.320 0.001 0.000 0.292 21 A C -1.284 176.447 177.584 0.245 0.000 1.065 21 A CA -0.770 51.456 52.037 0.315 0.000 0.641 21 A CB 1.020 20.343 19.000 0.539 0.000 1.306 21 A HN 0.602 nan 8.150 nan 0.000 0.441 22 T N 0.383 115.052 114.554 0.191 0.000 2.863 22 T HA 0.823 5.173 4.350 0.001 0.000 0.285 22 T C -0.298 174.450 174.700 0.079 0.000 1.009 22 T CA 0.285 62.454 62.100 0.115 0.000 0.989 22 T CB 1.652 70.551 68.868 0.052 0.000 1.004 22 T HN 1.939 nan 8.240 nan 0.000 0.455 23 A N 2.673 125.516 122.820 0.038 0.000 2.539 23 A HA 0.785 5.105 4.320 0.001 0.000 0.296 23 A C -0.714 176.855 177.584 -0.025 0.000 1.073 23 A CA -1.238 50.755 52.037 -0.074 0.000 0.700 23 A CB 1.074 19.918 19.000 -0.261 0.000 1.296 23 A HN 0.973 nan 8.150 nan 0.000 0.405 24 N N -0.147 118.519 118.700 -0.056 0.000 2.487 24 N HA 0.515 5.256 4.740 0.001 0.000 0.292 24 N C -0.872 174.612 175.510 -0.044 0.000 1.108 24 N CA -0.722 52.278 53.050 -0.082 0.000 0.956 24 N CB 1.719 40.158 38.487 -0.080 0.000 1.176 24 N HN 0.242 nan 8.380 nan 0.000 0.484 25 V N 2.339 122.131 119.914 -0.203 0.000 2.408 25 V HA 0.327 4.447 4.120 0.001 0.000 0.267 25 V C -1.556 174.465 176.094 -0.123 0.000 1.047 25 V CA -1.085 61.098 62.300 -0.196 0.000 0.937 25 V CB 0.307 31.805 31.823 -0.542 0.000 0.999 25 V HN 0.829 nan 8.190 nan 0.000 0.472 26 P HA 0.367 nan 4.420 nan 0.000 0.284 26 P C -0.547 176.721 177.300 -0.054 0.000 1.292 26 P CA -0.516 62.494 63.100 -0.151 0.000 0.800 26 P CB 1.446 32.973 31.700 -0.289 0.000 1.188 27 S N -1.102 114.573 115.700 -0.042 0.000 2.654 27 S HA 0.803 5.273 4.470 0.001 0.000 0.283 27 S C -0.328 174.212 174.600 -0.099 0.000 1.180 27 S CA -0.682 57.525 58.200 0.011 0.000 1.021 27 S CB 0.972 64.178 63.200 0.009 0.000 1.018 27 S HN 0.742 nan 8.310 nan 0.000 0.532 28 A N 1.084 123.856 122.820 -0.079 0.000 2.498 28 A HA 0.902 5.223 4.320 0.001 0.000 0.298 28 A C -0.234 177.315 177.584 -0.058 0.000 1.075 28 A CA -0.648 51.331 52.037 -0.095 0.000 0.714 28 A CB 1.490 20.474 19.000 -0.027 0.000 1.299 28 A HN 1.599 nan 8.150 nan 0.000 0.407 29 S N -0.733 114.916 115.700 -0.084 0.000 2.705 29 S HA 0.885 5.355 4.470 0.001 0.000 0.280 29 S C 0.379 174.937 174.600 -0.070 0.000 1.174 29 S CA -0.031 58.131 58.200 -0.063 0.000 0.823 29 S CB 1.268 64.424 63.200 -0.073 0.000 1.162 29 S HN 2.612 nan 8.310 nan 0.000 0.487 30 G N -1.241 107.534 108.800 -0.041 0.000 2.227 30 G HA2 0.457 4.418 3.960 0.001 0.000 0.168 30 G HA3 0.457 4.418 3.960 0.001 0.000 0.168 30 G C 0.825 175.730 174.900 0.008 0.000 1.006 30 G CA 0.282 45.367 45.100 -0.026 0.000 0.684 30 G HN 2.504 nan 8.290 nan 0.000 0.489 31 G N -1.043 107.768 108.800 0.018 0.000 2.428 31 G HA2 0.396 4.356 3.960 0.001 0.000 0.681 31 G HA3 0.396 4.356 3.960 0.001 0.000 0.681 31 G C 0.681 175.618 174.900 0.062 0.000 1.340 31 G CA 0.312 45.433 45.100 0.035 0.000 0.915 31 G HN 1.159 nan 8.290 nan 0.000 0.645 32 S N -0.164 115.576 115.700 0.067 0.000 2.374 32 S HA -0.144 4.327 4.470 0.001 0.000 0.227 32 S C 2.520 177.223 174.600 0.170 0.000 1.037 32 S CA 2.231 60.488 58.200 0.094 0.000 1.024 32 S CB -0.200 63.038 63.200 0.063 0.000 0.861 32 S HN 0.856 nan 8.310 nan 0.000 0.456 33 S N 0.865 116.653 115.700 0.147 0.000 2.528 33 S HA 0.390 4.860 4.470 0.001 0.000 0.219 33 S C 0.813 175.489 174.600 0.127 0.000 0.985 33 S CA 0.130 58.449 58.200 0.198 0.000 0.914 33 S CB -0.066 63.206 63.200 0.120 0.000 0.776 33 S HN 0.592 nan 8.310 nan 0.000 0.526 34 A N 1.481 124.338 122.820 0.062 0.000 2.483 34 A HA 0.657 4.977 4.320 0.001 0.000 0.238 34 A C 0.363 177.857 177.584 -0.150 0.000 1.070 34 A CA 0.346 52.369 52.037 -0.022 0.000 0.770 34 A CB 0.047 19.047 19.000 0.001 0.000 1.008 34 A HN 0.533 nan 8.150 nan 0.000 0.497 35 A N 0.439 123.106 122.820 -0.255 0.000 2.557 35 A HA 0.959 5.279 4.320 0.001 0.000 0.292 35 A C -0.138 177.293 177.584 -0.255 0.000 1.139 35 A CA -0.084 51.695 52.037 -0.429 0.000 0.665 35 A CB 1.004 19.389 19.000 -1.026 0.000 1.285 35 A HN 2.487 nan 8.150 nan 0.000 0.433 36 G N -1.576 106.931 108.800 -0.488 0.000 2.523 36 G HA2 0.698 4.659 3.960 0.001 0.000 0.291 36 G HA3 0.698 4.659 3.960 0.001 0.000 0.291 36 G C -1.104 172.940 174.900 -1.428 0.000 1.450 36 G CA 0.482 45.246 45.100 -0.560 0.000 0.790 36 G HN 1.509 nan 8.290 nan 0.000 0.496 37 T N -1.600 112.335 114.554 -1.032 0.000 2.853 37 T HA 0.789 5.139 4.350 0.001 0.000 0.311 37 T C -1.318 173.074 174.700 -0.514 0.000 1.307 37 T CA 0.436 61.970 62.100 -0.944 0.000 1.019 37 T CB 1.574 70.307 68.868 -0.225 0.000 1.264 37 T HN 1.955 nan 8.240 nan 0.000 0.497 38 A N 3.571 126.121 122.820 -0.450 0.000 2.356 38 A HA 0.890 5.211 4.320 0.001 0.000 0.310 38 A C -1.060 176.489 177.584 -0.060 0.000 1.075 38 A CA -0.733 51.185 52.037 -0.199 0.000 0.746 38 A CB 1.015 19.819 19.000 -0.327 0.000 1.221 38 A HN 0.825 nan 8.150 nan 0.000 0.443 39 W N 0.745 122.068 121.300 0.039 0.000 2.959 39 W HA 0.638 5.299 4.660 0.002 0.000 0.358 39 W C -1.683 174.735 176.519 -0.169 0.000 1.228 39 W CA -0.580 56.703 57.345 -0.102 0.000 1.183 39 W CB 0.654 29.993 29.460 -0.202 0.000 1.467 39 W HN 1.019 nan 8.180 nan 0.000 0.578 40 V N -0.400 119.606 119.914 0.153 0.000 2.823 40 V HA 1.064 5.184 4.120 0.001 0.000 0.312 40 V C -0.288 175.884 176.094 0.131 0.000 1.072 40 V CA -0.035 62.164 62.300 -0.169 0.000 0.937 40 V CB 1.084 32.771 31.823 -0.227 0.000 1.013 40 V HN 1.399 nan 8.190 nan 0.000 0.430 41 G N 2.226 110.997 108.800 -0.048 0.000 2.548 41 G HA2 0.663 4.624 3.960 0.001 0.000 0.301 41 G HA3 0.663 4.624 3.960 0.001 0.000 0.301 41 G C -1.938 172.891 174.900 -0.120 0.000 1.349 41 G CA -0.810 44.308 45.100 0.030 0.000 0.792 41 G HN 0.873 nan 8.290 nan 0.000 0.481 42 I N 1.119 121.622 120.570 -0.112 0.000 2.465 42 I HA 0.434 4.605 4.170 0.001 0.000 0.291 42 I C -0.774 175.295 176.117 -0.081 0.000 1.014 42 I CA -0.346 60.874 61.300 -0.133 0.000 1.093 42 I CB 1.979 39.910 38.000 -0.114 0.000 1.267 42 I HN 0.573 nan 8.210 nan 0.000 0.431 43 D N 3.863 124.253 120.400 -0.015 0.000 9.948 43 D HA -0.120 4.521 4.640 0.001 0.000 0.354 43 D C 0.633 177.019 176.300 0.144 0.000 2.964 43 D CA 1.517 55.539 54.000 0.036 0.000 2.324 43 D CB -0.544 40.237 40.800 -0.031 0.000 1.175 43 D HN 1.051 nan 8.370 nan 0.000 1.063 44 G N -0.731 108.124 108.800 0.091 0.000 2.253 44 G HA2 -0.239 3.722 3.960 0.001 0.000 0.209 44 G HA3 -0.239 3.722 3.960 0.001 0.000 0.209 44 G C 0.516 175.321 174.900 -0.157 0.000 0.997 44 G CA 1.201 46.363 45.100 0.103 0.000 0.640 44 G HN 0.740 nan 8.290 nan 0.000 0.496 45 D N 0.445 120.765 120.400 -0.133 0.000 2.844 45 D HA 0.073 4.713 4.640 0.001 0.000 0.271 45 D C 2.671 178.866 176.300 -0.174 0.000 1.386 45 D CA 2.655 56.464 54.000 -0.318 0.000 1.053 45 D CB -0.492 40.196 40.800 -0.186 0.000 1.107 45 D HN 0.419 nan 8.370 nan 0.000 0.395 46 T N -1.631 112.879 114.554 -0.073 0.000 3.014 46 T HA 0.043 4.393 4.350 0.001 0.000 0.263 46 T C 1.399 176.083 174.700 -0.026 0.000 1.078 46 T CA 0.124 62.197 62.100 -0.044 0.000 1.135 46 T CB -0.808 68.056 68.868 -0.006 0.000 0.895 46 T HN 0.223 nan 8.240 nan 0.000 0.480 47 c N 2.756 121.351 118.600 -0.009 0.000 2.281 47 c HA 0.467 5.037 4.570 0.001 0.000 0.336 47 c C 1.233 175.315 174.090 -0.013 0.000 1.217 47 c CA -0.588 55.744 56.329 0.006 0.000 1.730 47 c CB -0.441 42.086 42.510 0.029 0.000 2.338 47 c HN 0.603 nan 8.230 nan 0.000 0.521 48 Q N 2.268 122.065 119.800 -0.004 0.000 2.247 48 Q HA 0.023 4.363 4.340 0.001 0.000 0.211 48 Q C 1.772 177.823 176.000 0.085 0.000 0.861 48 Q CA 0.704 56.506 55.803 -0.001 0.000 0.949 48 Q CB 0.414 29.143 28.738 -0.014 0.000 1.115 48 Q HN 0.983 nan 8.270 nan 0.000 0.507 49 T N -2.254 112.351 114.554 0.085 0.000 3.055 49 T HA 0.362 4.712 4.350 0.001 0.000 0.265 49 T C 0.698 175.497 174.700 0.164 0.000 1.111 49 T CA 0.529 62.703 62.100 0.123 0.000 1.118 49 T CB 0.284 69.206 68.868 0.090 0.000 0.909 49 T HN 0.200 nan 8.240 nan 0.000 0.501 50 A N 0.180 123.069 122.820 0.115 0.000 2.566 50 A HA 0.720 5.040 4.320 0.001 0.000 0.290 50 A C -1.986 175.525 177.584 -0.122 0.000 1.071 50 A CA -1.118 50.939 52.037 0.033 0.000 0.658 50 A CB 0.794 19.720 19.000 -0.123 0.000 1.285 50 A HN 0.358 nan 8.150 nan 0.000 0.427 51 I N 0.678 121.064 120.570 -0.307 0.000 2.680 51 I HA 0.356 4.527 4.170 0.001 0.000 0.291 51 I C -1.139 174.620 176.117 -0.598 0.000 1.244 51 I CA -0.317 60.782 61.300 -0.335 0.000 1.042 51 I CB 2.028 39.912 38.000 -0.194 0.000 1.277 51 I HN 0.620 nan 8.210 nan 0.000 0.423 52 L N 7.252 128.125 121.223 -0.583 0.000 2.265 52 L HA 0.559 4.899 4.340 0.001 0.000 0.289 52 L C -0.922 175.789 176.870 -0.265 0.000 1.033 52 L CA 0.040 54.546 54.840 -0.557 0.000 0.814 52 L CB 1.081 42.828 42.059 -0.520 0.000 1.203 52 L HN 0.822 nan 8.230 nan 0.000 0.423 53 Q N 3.034 122.736 119.800 -0.164 0.000 2.633 53 Q HA 0.596 4.937 4.340 0.001 0.000 0.289 53 Q C -1.473 174.529 176.000 0.003 0.000 0.940 53 Q CA -0.925 54.827 55.803 -0.086 0.000 0.785 53 Q CB 2.480 31.013 28.738 -0.342 0.000 1.467 53 Q HN 0.398 nan 8.270 nan 0.000 0.401 54 T N -0.996 113.477 114.554 -0.135 0.000 2.942 54 T HA 0.802 5.153 4.350 0.001 0.000 0.327 54 T C -1.037 173.291 174.700 -0.620 0.000 1.360 54 T CA 0.382 62.249 62.100 -0.388 0.000 1.055 54 T CB 1.741 70.646 68.868 0.061 0.000 1.261 54 T HN 1.220 nan 8.240 nan 0.000 0.485 55 G N 1.857 109.954 108.800 -1.171 0.000 2.364 55 G HA2 0.574 4.535 3.960 0.001 0.000 0.286 55 G HA3 0.574 4.535 3.960 0.001 0.000 0.286 55 G C -2.019 172.439 174.900 -0.737 0.000 1.241 55 G CA -0.208 44.494 45.100 -0.664 0.000 0.887 55 G HN 1.091 nan 8.290 nan 0.000 0.484 56 F N 0.069 119.886 119.950 -0.221 0.000 2.599 56 F HA 0.830 5.358 4.527 0.001 0.000 0.311 56 F C -0.901 175.106 175.800 0.346 0.000 1.076 56 F CA -1.262 56.782 58.000 0.074 0.000 0.937 56 F CB 1.908 40.989 39.000 0.136 0.000 1.282 56 F HN 0.676 nan 8.300 nan 0.000 0.460 57 D N 0.043 120.756 120.400 0.522 0.000 2.414 57 D HA 0.682 5.322 4.640 0.001 0.000 0.241 57 D C -1.656 174.928 176.300 0.474 0.000 1.008 57 D CA -0.571 53.520 54.000 0.152 0.000 1.001 57 D CB 1.674 42.437 40.800 -0.061 0.000 1.277 57 D HN 0.793 nan 8.370 nan 0.000 0.538 58 W N -1.126 120.386 121.300 0.353 0.000 3.022 58 W HA 0.688 5.349 4.660 0.002 0.000 0.335 58 W C -2.012 174.530 176.519 0.039 0.000 1.133 58 W CA -1.344 56.129 57.345 0.213 0.000 1.219 58 W CB 0.495 30.092 29.460 0.229 0.000 1.409 58 W HN 0.215 nan 8.180 nan 0.000 0.507 59 Y N 1.234 121.617 120.300 0.139 0.000 2.509 59 Y HA 0.527 5.077 4.550 0.000 0.000 0.341 59 Y C 1.446 177.373 175.900 0.046 0.000 1.038 59 Y CA -0.229 57.932 58.100 0.103 0.000 1.089 59 Y CB 2.578 41.075 38.460 0.060 0.000 1.241 59 Y HN 0.825 nan 8.280 nan 0.000 0.468 60 G N 0.128 109.035 108.800 0.179 0.000 2.535 60 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 60 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 60 G C 0.701 175.643 174.900 0.071 0.000 1.122 60 G CA 0.990 46.144 45.100 0.090 0.000 0.769 60 G HN 0.740 nan 8.290 nan 0.000 0.549 61 D N -0.883 119.578 120.400 0.101 0.000 2.319 61 D HA 0.231 4.871 4.640 0.001 0.000 0.230 61 D C 1.654 177.964 176.300 0.017 0.000 1.094 61 D CA 0.299 54.331 54.000 0.053 0.000 0.856 61 D CB -0.522 40.309 40.800 0.051 0.000 0.915 61 D HN 0.374 nan 8.370 nan 0.000 0.517 62 G N 0.090 108.878 108.800 -0.020 0.000 2.179 62 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 62 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 62 G C 0.558 175.363 174.900 -0.158 0.000 0.977 62 G CA 0.634 45.688 45.100 -0.077 0.000 0.641 62 G HN 0.777 nan 8.290 nan 0.000 0.533 63 T N -1.867 112.620 114.554 -0.111 0.000 2.847 63 T HA 0.715 5.065 4.350 0.001 0.000 0.279 63 T C -0.190 174.412 174.700 -0.164 0.000 0.984 63 T CA -0.255 61.814 62.100 -0.052 0.000 0.988 63 T CB 2.075 70.948 68.868 0.008 0.000 1.040 63 T HN 0.482 nan 8.240 nan 0.000 0.528 64 Y N -1.506 118.940 120.300 0.244 0.000 2.644 64 Y HA 0.589 5.140 4.550 0.000 0.000 0.338 64 Y C -0.538 175.528 175.900 0.278 0.000 1.119 64 Y CA -1.111 57.181 58.100 0.321 0.000 1.060 64 Y CB 2.410 41.035 38.460 0.276 0.000 1.294 64 Y HN 0.726 nan 8.280 nan 0.000 0.472 65 D N 0.536 121.256 120.400 0.533 0.000 2.927 65 D HA 0.539 5.179 4.640 0.001 0.000 0.219 65 D C -1.396 175.203 176.300 0.498 0.000 1.248 65 D CA -0.550 53.701 54.000 0.419 0.000 0.861 65 D CB 2.334 43.342 40.800 0.347 0.000 1.677 65 D HN 0.636 nan 8.370 nan 0.000 0.511 66 A N 2.399 125.466 122.820 0.413 0.000 2.306 66 A HA 0.817 5.138 4.320 0.001 0.000 0.314 66 A C -0.684 177.193 177.584 0.489 0.000 1.164 66 A CA -0.595 51.672 52.037 0.382 0.000 0.822 66 A CB 1.206 20.390 19.000 0.307 0.000 1.130 66 A HN 0.586 nan 8.150 nan 0.000 0.496 67 W N 0.559 122.076 121.300 0.362 0.000 2.988 67 W HA 0.647 5.307 4.660 0.001 0.000 0.355 67 W C -2.155 174.406 176.519 0.070 0.000 1.233 67 W CA -1.031 56.345 57.345 0.053 0.000 1.176 67 W CB 0.728 30.106 29.460 -0.137 0.000 1.477 67 W HN 0.953 nan 8.180 nan 0.000 0.582 68 Y N -0.383 120.071 120.300 0.258 0.000 2.562 68 Y HA 0.793 5.343 4.550 -0.000 0.000 0.345 68 Y C -1.427 174.694 175.900 0.368 0.000 1.045 68 Y CA -1.658 56.593 58.100 0.251 0.000 1.028 68 Y CB 2.152 40.621 38.460 0.015 0.000 1.297 68 Y HN 0.626 nan 8.280 nan 0.000 0.463 69 E N 2.163 122.664 120.200 0.501 0.000 2.363 69 E HA 0.189 4.540 4.350 0.001 0.000 0.281 69 E C -2.454 174.259 176.600 0.189 0.000 0.953 69 E CA -0.727 55.844 56.400 0.285 0.000 0.778 69 E CB 1.793 31.521 29.700 0.047 0.000 1.220 69 E HN 0.854 nan 8.360 nan 0.000 0.431 70 W N 7.446 128.750 121.300 0.006 0.000 2.374 70 W HA 0.254 4.913 4.660 -0.002 0.000 0.302 70 W C -1.462 175.036 176.519 -0.035 0.000 0.942 70 W CA -0.702 56.552 57.345 -0.152 0.000 1.666 70 W CB 0.028 29.332 29.460 -0.259 0.000 1.593 70 W HN 0.608 nan 8.180 nan 0.000 0.412 71 Y N 7.706 127.949 120.300 -0.095 0.000 2.788 71 Y HA -0.039 4.512 4.550 0.001 0.000 0.341 71 Y C -0.979 174.952 175.900 0.052 0.000 1.258 71 Y CA -0.105 57.966 58.100 -0.049 0.000 1.503 71 Y CB 0.734 39.119 38.460 -0.126 0.000 1.325 71 Y HN 0.252 nan 8.280 nan 0.000 0.614 72 P HA -0.031 nan 4.420 nan 0.000 0.249 72 P C -0.468 176.545 177.300 -0.479 0.000 1.241 72 P CA 0.472 62.882 63.100 -1.149 0.000 0.781 72 P CB 0.176 31.381 31.700 -0.824 0.000 1.088 73 E N 0.270 120.385 120.200 -0.140 0.000 2.390 73 E HA 0.155 4.505 4.350 0.001 0.000 0.261 73 E C -0.291 176.272 176.600 -0.062 0.000 1.076 73 E CA -0.459 55.913 56.400 -0.047 0.000 0.905 73 E CB 0.706 30.454 29.700 0.081 0.000 0.984 73 E HN -0.209 nan 8.360 nan 0.000 0.427 74 V N 3.435 123.309 119.914 -0.067 0.000 2.963 74 V HA 0.116 4.237 4.120 0.001 0.000 0.306 74 V C 0.166 176.197 176.094 -0.105 0.000 1.077 74 V CA 0.553 62.800 62.300 -0.089 0.000 1.124 74 V CB 0.913 32.684 31.823 -0.087 0.000 0.987 74 V HN 0.887 nan 8.190 nan 0.000 0.487 75 S N 4.915 120.504 115.700 -0.186 0.000 2.606 75 S HA 0.284 4.754 4.470 0.001 0.000 0.257 75 S C -0.338 174.069 174.600 -0.322 0.000 1.327 75 S CA -0.412 57.627 58.200 -0.270 0.000 0.984 75 S CB 1.013 63.938 63.200 -0.458 0.000 0.941 75 S HN 0.914 nan 8.310 nan 0.000 0.576 76 D N -0.317 119.765 120.400 -0.529 0.000 2.947 76 D HA 0.271 4.912 4.640 0.001 0.000 0.224 76 D C -1.612 174.360 176.300 -0.548 0.000 1.230 76 D CA -0.450 53.213 54.000 -0.563 0.000 0.871 76 D CB 2.033 42.410 40.800 -0.705 0.000 1.671 76 D HN 0.549 nan 8.370 nan 0.000 0.507 77 D N 1.578 121.841 120.400 -0.229 0.000 2.304 77 D HA 0.218 4.858 4.640 0.001 0.000 0.247 77 D C 0.039 176.358 176.300 0.032 0.000 1.089 77 D CA 0.167 54.148 54.000 -0.032 0.000 0.910 77 D CB 0.870 41.710 40.800 0.065 0.000 1.199 77 D HN 0.211 nan 8.370 nan 0.000 0.426 78 F N 0.416 120.471 119.950 0.176 0.000 2.389 78 F HA 0.039 4.567 4.527 0.002 0.000 0.337 78 F C 1.869 177.745 175.800 0.126 0.000 1.112 78 F CA -0.031 58.086 58.000 0.195 0.000 1.192 78 F CB 1.047 40.162 39.000 0.190 0.000 1.185 78 F HN 0.202 nan 8.300 nan 0.000 0.552 79 S N 1.340 117.238 115.700 0.330 0.000 2.483 79 S HA 0.065 4.535 4.470 0.001 0.000 0.221 79 S C 1.390 176.073 174.600 0.139 0.000 1.030 79 S CA 0.489 58.802 58.200 0.189 0.000 0.925 79 S CB 0.355 63.639 63.200 0.140 0.000 0.795 79 S HN 0.824 nan 8.310 nan 0.000 0.511 80 G N 1.460 110.337 108.800 0.128 0.000 4.178 80 G HA2 0.600 4.560 3.960 0.001 0.000 0.287 80 G HA3 0.600 4.560 3.960 0.001 0.000 0.287 80 G C -0.359 174.550 174.900 0.016 0.000 1.293 80 G CA -0.096 45.037 45.100 0.056 0.000 1.393 80 G HN 0.388 nan 8.290 nan 0.000 0.623 81 I N -0.159 120.432 120.570 0.035 0.000 2.842 81 I HA 0.491 4.661 4.170 0.001 0.000 0.296 81 I C -1.009 175.124 176.117 0.027 0.000 1.538 81 I CA -0.752 60.548 61.300 0.000 0.000 0.994 81 I CB 2.404 40.372 38.000 -0.052 0.000 1.372 81 I HN 0.139 nan 8.210 nan 0.000 0.478 82 T N 4.008 118.560 114.554 -0.004 0.000 2.887 82 T HA 0.764 5.114 4.350 0.001 0.000 0.288 82 T C -0.994 173.676 174.700 -0.050 0.000 1.021 82 T CA -0.519 61.585 62.100 0.006 0.000 1.000 82 T CB 1.658 70.528 68.868 0.003 0.000 1.034 82 T HN 0.295 nan 8.240 nan 0.000 0.467 83 I N 2.564 123.107 120.570 -0.045 0.000 2.418 83 I HA 0.571 4.741 4.170 0.001 0.000 0.287 83 I C -0.169 175.753 176.117 -0.326 0.000 1.008 83 I CA -0.106 61.063 61.300 -0.218 0.000 1.104 83 I CB 2.025 39.927 38.000 -0.163 0.000 1.264 83 I HN 0.814 nan 8.210 nan 0.000 0.438 84 S N 3.958 119.404 115.700 -0.422 0.000 2.548 84 S HA 0.400 4.870 4.470 0.001 0.000 0.286 84 S C -0.584 173.767 174.600 -0.415 0.000 1.098 84 S CA -0.896 57.102 58.200 -0.338 0.000 0.930 84 S CB 1.891 65.016 63.200 -0.126 0.000 1.070 84 S HN 0.602 nan 8.310 nan 0.000 0.480 85 E N 0.492 120.548 120.200 -0.239 0.000 2.708 85 E HA 0.184 4.534 4.350 0.001 0.000 0.260 85 E C 1.248 177.766 176.600 -0.137 0.000 0.937 85 E CA 1.373 57.699 56.400 -0.122 0.000 0.953 85 E CB -0.076 29.658 29.700 0.056 0.000 0.915 85 E HN 0.997 nan 8.360 nan 0.000 0.487 86 G N 3.870 112.583 108.800 -0.145 0.000 2.253 86 G HA2 -0.255 3.705 3.960 0.001 0.000 0.251 86 G HA3 -0.255 3.705 3.960 0.001 0.000 0.251 86 G C -0.032 174.776 174.900 -0.154 0.000 0.998 86 G CA 0.191 45.218 45.100 -0.122 0.000 0.621 86 G HN 0.661 nan 8.290 nan 0.000 0.524 87 D N 0.500 120.768 120.400 -0.221 0.000 2.378 87 D HA 0.474 5.114 4.640 0.001 0.000 0.238 87 D C 0.378 176.538 176.300 -0.233 0.000 1.180 87 D CA 0.924 54.786 54.000 -0.229 0.000 0.895 87 D CB 1.270 41.890 40.800 -0.299 0.000 1.192 87 D HN 0.187 nan 8.370 nan 0.000 0.438 88 S N 0.920 116.511 115.700 -0.183 0.000 2.474 88 S HA 0.458 4.928 4.470 0.001 0.000 0.321 88 S C -0.887 173.624 174.600 -0.149 0.000 1.080 88 S CA -0.875 57.238 58.200 -0.145 0.000 1.106 88 S CB 0.083 63.230 63.200 -0.089 0.000 0.984 88 S HN 0.198 nan 8.310 nan 0.000 0.464 89 I N 4.827 125.308 120.570 -0.148 0.000 2.354 89 I HA 0.336 4.506 4.170 0.001 0.000 0.286 89 I C 0.376 176.504 176.117 0.018 0.000 1.007 89 I CA -0.453 60.787 61.300 -0.100 0.000 1.167 89 I CB 1.121 39.016 38.000 -0.175 0.000 1.320 89 I HN 0.713 nan 8.210 nan 0.000 0.458 90 Q N 7.194 126.999 119.800 0.007 0.000 2.296 90 Q HA 0.509 4.850 4.340 0.001 0.000 0.262 90 Q C -1.157 174.881 176.000 0.063 0.000 0.981 90 Q CA -0.152 55.678 55.803 0.045 0.000 0.905 90 Q CB 0.895 29.646 28.738 0.020 0.000 1.186 90 Q HN 0.588 nan 8.270 nan 0.000 0.399 91 M N 2.318 121.986 119.600 0.114 0.000 2.464 91 M HA 0.560 5.040 4.480 0.001 0.000 0.308 91 M C -0.970 175.391 176.300 0.101 0.000 1.127 91 M CA -0.838 54.526 55.300 0.107 0.000 0.913 91 M CB 2.444 35.132 32.600 0.146 0.000 1.689 91 M HN 0.661 nan 8.290 nan 0.000 0.445 92 S N 0.760 116.505 115.700 0.076 0.000 2.543 92 S HA 0.849 5.320 4.470 0.001 0.000 0.274 92 S C -1.010 173.632 174.600 0.070 0.000 1.149 92 S CA -0.918 57.322 58.200 0.067 0.000 0.866 92 S CB 1.677 64.918 63.200 0.069 0.000 1.111 92 S HN 0.933 nan 8.310 nan 0.000 0.457 93 V N -1.369 118.575 119.914 0.050 0.000 3.001 93 V HA 0.978 5.098 4.120 0.001 0.000 0.314 93 V C -0.729 175.405 176.094 0.067 0.000 1.099 93 V CA -0.591 61.750 62.300 0.069 0.000 0.989 93 V CB 1.645 33.484 31.823 0.026 0.000 1.040 93 V HN 1.026 nan 8.190 nan 0.000 0.434 94 T N 2.494 117.109 114.554 0.101 0.000 3.031 94 T HA 0.755 5.105 4.350 0.001 0.000 0.305 94 T C -0.259 174.517 174.700 0.127 0.000 0.985 94 T CA 0.107 62.268 62.100 0.102 0.000 1.008 94 T CB 1.307 70.237 68.868 0.104 0.000 1.005 94 T HN 1.384 nan 8.240 nan 0.000 0.444 95 A N 2.199 125.084 122.820 0.108 0.000 2.289 95 A HA 0.601 4.922 4.320 0.001 0.000 0.298 95 A C 1.247 178.911 177.584 0.133 0.000 1.208 95 A CA -0.509 51.607 52.037 0.130 0.000 0.845 95 A CB 0.245 19.299 19.000 0.090 0.000 1.125 95 A HN 0.891 nan 8.150 nan 0.000 0.517 96 T N -1.281 113.366 114.554 0.156 0.000 3.023 96 T HA 0.422 4.772 4.350 0.001 0.000 0.253 96 T C 0.532 175.300 174.700 0.114 0.000 1.038 96 T CA 0.574 62.747 62.100 0.121 0.000 0.962 96 T CB -0.560 68.376 68.868 0.113 0.000 1.018 96 T HN 1.786 nan 8.240 nan 0.000 0.521 97 S N -0.384 115.402 115.700 0.143 0.000 2.663 97 S HA 0.281 4.752 4.470 0.001 0.000 0.264 97 S C -1.104 173.603 174.600 0.178 0.000 1.112 97 S CA -0.531 57.747 58.200 0.130 0.000 0.823 97 S CB 0.379 63.644 63.200 0.108 0.000 1.111 97 S HN -0.112 nan 8.310 nan 0.000 0.476 98 D N 1.257 121.752 120.400 0.159 0.000 2.310 98 D HA 0.091 4.732 4.640 0.001 0.000 0.212 98 D C 1.538 178.045 176.300 0.345 0.000 0.965 98 D CA 1.928 56.047 54.000 0.199 0.000 0.879 98 D CB -0.161 40.723 40.800 0.140 0.000 0.921 98 D HN 0.777 nan 8.370 nan 0.000 0.510 99 T N -3.180 111.545 114.554 0.284 0.000 3.170 99 T HA 0.283 4.633 4.350 0.001 0.000 0.288 99 T C 0.359 175.071 174.700 0.021 0.000 0.992 99 T CA -0.426 61.793 62.100 0.198 0.000 0.909 99 T CB 0.082 68.978 68.868 0.046 0.000 1.133 99 T HN 0.011 nan 8.240 nan 0.000 0.530 100 S N -0.908 114.930 115.700 0.230 0.000 2.618 100 S HA 0.961 5.432 4.470 0.001 0.000 0.277 100 S C -0.168 174.646 174.600 0.356 0.000 1.138 100 S CA -0.352 57.955 58.200 0.178 0.000 0.844 100 S CB 1.934 65.196 63.200 0.103 0.000 1.127 100 S HN 1.097 nan 8.310 nan 0.000 0.474 101 G N 0.297 109.323 108.800 0.377 0.000 2.336 101 G HA2 0.609 4.569 3.960 0.001 0.000 0.286 101 G HA3 0.609 4.569 3.960 0.001 0.000 0.286 101 G C -0.997 174.178 174.900 0.458 0.000 1.269 101 G CA -0.001 45.327 45.100 0.381 0.000 0.873 101 G HN 2.088 nan 8.290 nan 0.000 0.494 102 S N -1.623 114.328 115.700 0.417 0.000 2.588 102 S HA 0.942 5.412 4.470 0.001 0.000 0.269 102 S C -0.735 174.077 174.600 0.354 0.000 1.157 102 S CA 0.277 58.709 58.200 0.385 0.000 0.824 102 S CB 1.462 64.769 63.200 0.179 0.000 1.126 102 S HN 2.524 nan 8.310 nan 0.000 0.464 103 A N 0.928 123.954 122.820 0.342 0.000 2.449 103 A HA 0.893 5.213 4.320 0.001 0.000 0.302 103 A C -0.559 177.155 177.584 0.216 0.000 1.048 103 A CA -0.752 51.465 52.037 0.299 0.000 0.708 103 A CB 1.749 21.011 19.000 0.437 0.000 1.274 103 A HN 0.947 nan 8.150 nan 0.000 0.410 104 T N 1.733 116.367 114.554 0.135 0.000 2.886 104 T HA 0.600 4.950 4.350 0.001 0.000 0.292 104 T C -1.378 173.310 174.700 -0.019 0.000 1.012 104 T CA -0.313 61.806 62.100 0.032 0.000 0.982 104 T CB 1.253 70.129 68.868 0.014 0.000 1.018 104 T HN 0.425 nan 8.240 nan 0.000 0.451 105 L N 2.675 123.796 121.223 -0.170 0.000 2.372 105 L HA 0.540 4.881 4.340 0.001 0.000 0.274 105 L C -0.351 176.413 176.870 -0.177 0.000 0.988 105 L CA -0.397 54.342 54.840 -0.169 0.000 0.833 105 L CB 1.613 43.502 42.059 -0.282 0.000 1.236 105 L HN 0.713 nan 8.230 nan 0.000 0.410 106 E N 3.087 123.229 120.200 -0.097 0.000 2.191 106 E HA 0.262 4.612 4.350 0.001 0.000 0.263 106 E C -0.884 175.663 176.600 -0.089 0.000 0.881 106 E CA -0.631 55.713 56.400 -0.093 0.000 0.757 106 E CB 1.081 30.745 29.700 -0.060 0.000 1.147 106 E HN 0.449 nan 8.360 nan 0.000 0.414 107 N N 5.644 124.281 118.700 -0.106 0.000 2.439 107 N HA 0.079 4.820 4.740 0.001 0.000 0.243 107 N C 0.725 176.181 175.510 -0.091 0.000 1.088 107 N CA 0.030 53.010 53.050 -0.116 0.000 0.940 107 N CB 0.548 38.960 38.487 -0.126 0.000 1.180 107 N HN 0.696 nan 8.380 nan 0.000 0.505 108 L N 1.822 122.996 121.223 -0.082 0.000 2.353 108 L HA -0.111 4.229 4.340 0.001 0.000 0.220 108 L C 1.678 178.509 176.870 -0.066 0.000 1.133 108 L CA 0.832 55.635 54.840 -0.063 0.000 0.798 108 L CB -0.260 41.768 42.059 -0.051 0.000 0.922 108 L HN 0.455 nan 8.230 nan 0.000 0.445 109 T N -1.488 113.015 114.554 -0.084 0.000 2.852 109 T HA -0.094 4.257 4.350 0.001 0.000 0.256 109 T C 1.806 176.465 174.700 -0.068 0.000 1.038 109 T CA 1.751 63.804 62.100 -0.079 0.000 1.141 109 T CB -0.043 68.764 68.868 -0.102 0.000 0.869 109 T HN 0.473 nan 8.240 nan 0.000 0.439 110 T N -1.247 113.263 114.554 -0.073 0.000 3.105 110 T HA 0.418 4.768 4.350 0.001 0.000 0.253 110 T C 1.782 176.451 174.700 -0.052 0.000 1.047 110 T CA 0.712 62.777 62.100 -0.059 0.000 0.944 110 T CB -0.030 68.802 68.868 -0.061 0.000 1.016 110 T HN 0.443 nan 8.240 nan 0.000 0.544 111 G N 1.500 110.268 108.800 -0.054 0.000 2.205 111 G HA2 -0.308 3.652 3.960 0.001 0.000 0.269 111 G HA3 -0.308 3.652 3.960 0.001 0.000 0.269 111 G C -0.038 174.831 174.900 -0.051 0.000 0.977 111 G CA 0.532 45.603 45.100 -0.047 0.000 0.652 111 G HN 0.701 nan 8.290 nan 0.000 0.539 112 Q N -0.246 119.517 119.800 -0.060 0.000 2.340 112 Q HA 0.566 4.907 4.340 0.001 0.000 0.249 112 Q C 0.136 176.082 176.000 -0.089 0.000 0.957 112 Q CA 0.222 55.986 55.803 -0.066 0.000 0.882 112 Q CB 1.089 29.789 28.738 -0.063 0.000 1.235 112 Q HN 0.369 nan 8.270 nan 0.000 0.439 113 K N 1.204 121.545 120.400 -0.098 0.000 2.553 113 K HA 0.446 4.767 4.320 0.001 0.000 0.250 113 K C -1.379 175.120 176.600 -0.169 0.000 0.953 113 K CA -0.541 55.668 56.287 -0.130 0.000 0.800 113 K CB 1.554 34.000 32.500 -0.090 0.000 1.243 113 K HN 0.520 nan 8.250 nan 0.000 0.435 114 V N -0.728 119.003 119.914 -0.306 0.000 3.046 114 V HA 0.869 4.990 4.120 0.001 0.000 0.316 114 V C -0.662 175.202 176.094 -0.385 0.000 1.104 114 V CA -0.660 61.403 62.300 -0.395 0.000 1.006 114 V CB 1.640 33.027 31.823 -0.727 0.000 1.058 114 V HN 0.749 nan 8.190 nan 0.000 0.440 115 S N 0.873 116.490 115.700 -0.138 0.000 2.565 115 S HA 0.809 5.280 4.470 0.001 0.000 0.269 115 S C -1.436 173.242 174.600 0.130 0.000 1.153 115 S CA -0.661 57.552 58.200 0.021 0.000 0.835 115 S CB 2.049 65.238 63.200 -0.018 0.000 1.122 115 S HN 1.258 nan 8.310 nan 0.000 0.462 116 K N 1.013 121.415 120.400 0.004 0.000 2.525 116 K HA 0.696 5.017 4.320 0.001 0.000 0.254 116 K C -1.552 174.794 176.600 -0.424 0.000 0.934 116 K CA -0.242 55.826 56.287 -0.366 0.000 0.802 116 K CB 2.063 33.997 32.500 -0.944 0.000 1.295 116 K HN 0.527 nan 8.250 nan 0.000 0.433 117 S N 2.758 118.142 115.700 -0.527 0.000 2.578 117 S HA 0.718 5.188 4.470 0.001 0.000 0.301 117 S C -1.295 172.904 174.600 -0.669 0.000 1.091 117 S CA -0.536 57.439 58.200 -0.376 0.000 1.032 117 S CB 0.391 63.494 63.200 -0.162 0.000 1.064 117 S HN 0.392 nan 8.310 nan 0.000 0.508 118 F N 0.940 120.871 119.950 -0.031 0.000 2.529 118 F HA 0.626 5.153 4.527 0.000 0.000 0.320 118 F C 0.429 176.130 175.800 -0.164 0.000 1.118 118 F CA -0.541 57.383 58.000 -0.126 0.000 0.915 118 F CB 2.045 40.975 39.000 -0.117 0.000 1.161 118 F HN 0.358 nan 8.300 nan 0.000 0.445 119 S N 1.702 117.357 115.700 -0.076 0.000 2.540 119 S HA 0.319 4.789 4.470 0.001 0.000 0.275 119 S C -0.586 173.928 174.600 -0.143 0.000 1.123 119 S CA -1.142 57.007 58.200 -0.085 0.000 0.907 119 S CB 1.592 64.757 63.200 -0.058 0.000 1.081 119 S HN 0.692 nan 8.310 nan 0.000 0.476 120 N N 2.149 120.779 118.700 -0.116 0.000 2.702 120 N HA -0.146 4.594 4.740 0.001 0.000 0.255 120 N C -0.715 174.688 175.510 -0.179 0.000 0.983 120 N CA 0.769 53.753 53.050 -0.111 0.000 0.768 120 N CB -0.532 37.914 38.487 -0.069 0.000 0.918 120 N HN 0.585 nan 8.380 nan 0.000 0.540 121 E N -0.110 119.888 120.200 -0.337 0.000 2.351 121 E HA 0.108 4.459 4.350 0.001 0.000 0.266 121 E C 0.849 177.319 176.600 -0.218 0.000 1.031 121 E CA 0.131 56.254 56.400 -0.462 0.000 0.911 121 E CB 0.654 29.617 29.700 -1.228 0.000 0.986 121 E HN 0.224 nan 8.360 nan 0.000 0.446 122 S N 1.655 117.275 115.700 -0.133 0.000 2.456 122 S HA -0.116 4.355 4.470 0.001 0.000 0.224 122 S C 1.961 176.557 174.600 -0.007 0.000 1.035 122 S CA 0.661 58.832 58.200 -0.049 0.000 0.940 122 S CB 0.060 63.235 63.200 -0.042 0.000 0.799 122 S HN 0.603 nan 8.310 nan 0.000 0.508 123 S N 1.541 117.233 115.700 -0.014 0.000 2.381 123 S HA 0.022 4.492 4.470 0.001 0.000 0.230 123 S C 1.064 175.716 174.600 0.088 0.000 1.052 123 S CA 1.107 59.323 58.200 0.027 0.000 1.068 123 S CB -0.788 62.434 63.200 0.038 0.000 0.918 123 S HN 0.654 nan 8.310 nan 0.000 0.448 124 G N -0.896 108.029 108.800 0.209 0.000 2.646 124 G HA2 0.530 4.490 3.960 0.001 0.000 0.291 124 G HA3 0.530 4.490 3.960 0.001 0.000 0.291 124 G C -1.550 173.572 174.900 0.370 0.000 1.445 124 G CA -0.643 44.600 45.100 0.237 0.000 0.814 124 G HN 0.253 nan 8.290 nan 0.000 0.495 125 S N -0.116 115.733 115.700 0.248 0.000 2.472 125 S HA 0.606 5.076 4.470 0.001 0.000 0.303 125 S C 0.296 174.992 174.600 0.161 0.000 1.099 125 S CA -0.568 57.787 58.200 0.259 0.000 1.077 125 S CB 1.327 64.628 63.200 0.167 0.000 1.031 125 S HN 0.527 nan 8.310 nan 0.000 0.487 126 L N 1.312 122.615 121.223 0.133 0.000 2.464 126 L HA 0.209 4.549 4.340 0.001 0.000 0.264 126 L C 0.606 177.506 176.870 0.049 0.000 1.199 126 L CA -0.505 54.334 54.840 -0.000 0.000 0.818 126 L CB 0.259 42.277 42.059 -0.070 0.000 1.102 126 L HN 0.846 nan 8.230 nan 0.000 0.473 127 c N -0.875 117.749 118.600 0.040 0.000 2.820 127 c HA 0.164 4.734 4.570 0.001 0.000 0.323 127 c C 1.221 175.355 174.090 0.074 0.000 1.279 127 c CA -0.426 55.937 56.329 0.056 0.000 1.790 127 c CB -0.386 42.156 42.510 0.053 0.000 2.328 127 c HN 0.994 nan 8.230 nan 0.000 0.579 128 R N 0.564 121.121 120.500 0.096 0.000 3.656 128 R HA -0.159 4.181 4.340 0.001 0.000 0.297 128 R C 0.638 177.131 176.300 0.323 0.000 1.166 128 R CA 1.006 57.216 56.100 0.183 0.000 0.799 128 R CB -2.765 27.612 30.300 0.129 0.000 1.285 128 R HN 0.742 nan 8.270 nan 0.000 0.477 129 T N -3.576 111.145 114.554 0.279 0.000 3.069 129 T HA 0.168 4.519 4.350 0.001 0.000 0.252 129 T C 0.480 175.482 174.700 0.504 0.000 1.053 129 T CA -0.259 62.035 62.100 0.323 0.000 0.964 129 T CB 0.279 69.233 68.868 0.143 0.000 1.005 129 T HN 0.124 nan 8.240 nan 0.000 0.532 130 N N 1.061 119.935 118.700 0.290 0.000 2.229 130 N HA 0.721 5.462 4.740 0.001 0.000 0.298 130 N C -1.585 173.641 175.510 -0.474 0.000 1.114 130 N CA -0.528 52.506 53.050 -0.026 0.000 0.776 130 N CB 2.236 40.749 38.487 0.044 0.000 1.501 130 N HN 0.366 nan 8.380 nan 0.000 0.474 131 A N 0.787 123.180 122.820 -0.712 0.000 2.455 131 A HA 0.710 5.031 4.320 0.001 0.000 0.300 131 A C -1.012 176.284 177.584 -0.481 0.000 1.040 131 A CA -0.584 51.005 52.037 -0.747 0.000 0.697 131 A CB 1.767 20.079 19.000 -1.146 0.000 1.265 131 A HN 0.661 nan 8.150 nan 0.000 0.407 132 E N 0.898 120.746 120.200 -0.587 0.000 2.423 132 E HA 0.613 4.963 4.350 0.001 0.000 0.280 132 E C -2.007 173.911 176.600 -1.138 0.000 1.030 132 E CA -0.638 55.394 56.400 -0.613 0.000 0.812 132 E CB 1.212 30.667 29.700 -0.408 0.000 1.313 132 E HN 0.359 nan 8.360 nan 0.000 0.456 133 F N 1.169 120.681 119.950 -0.730 0.000 2.496 133 F HA 0.491 5.019 4.527 0.002 0.000 0.341 133 F C -0.275 174.833 175.800 -1.153 0.000 1.134 133 F CA -0.754 56.544 58.000 -1.170 0.000 0.968 133 F CB 1.315 39.596 39.000 -1.198 0.000 1.205 133 F HN 0.250 nan 8.300 nan 0.000 0.436 134 I N 4.522 124.356 120.570 -1.228 0.000 2.689 134 I HA 0.455 4.625 4.170 0.001 0.000 0.299 134 I C -0.621 175.174 176.117 -0.536 0.000 1.059 134 I CA -0.904 59.799 61.300 -0.995 0.000 1.055 134 I CB 2.337 39.247 38.000 -1.816 0.000 1.243 134 I HN 0.326 nan 8.210 nan 0.000 0.425 135 I N 3.530 123.999 120.570 -0.169 0.000 2.382 135 I HA 0.385 4.556 4.170 0.001 0.000 0.286 135 I C 0.016 176.202 176.117 0.115 0.000 1.002 135 I CA -0.344 61.010 61.300 0.090 0.000 1.135 135 I CB 1.408 39.587 38.000 0.297 0.000 1.288 135 I HN 0.662 nan 8.210 nan 0.000 0.448 136 E N 4.545 124.858 120.200 0.189 0.000 2.288 136 E HA 0.252 4.602 4.350 0.001 0.000 0.268 136 E C -1.273 175.550 176.600 0.373 0.000 0.885 136 E CA -0.630 55.930 56.400 0.267 0.000 0.767 136 E CB 2.206 32.126 29.700 0.367 0.000 1.220 136 E HN 0.422 nan 8.360 nan 0.000 0.427 137 D N 4.349 124.847 120.400 0.162 0.000 2.441 137 D HA 0.161 4.801 4.640 0.001 0.000 0.221 137 D C -0.598 175.876 176.300 0.291 0.000 1.156 137 D CA -0.316 53.760 54.000 0.127 0.000 0.896 137 D CB -0.288 40.386 40.800 -0.210 0.000 1.028 137 D HN 0.311 nan 8.370 nan 0.000 0.509 138 F N 1.385 121.466 119.950 0.219 0.000 2.294 138 F HA 0.634 5.161 4.527 -0.000 0.000 0.319 138 F C 0.480 176.348 175.800 0.114 0.000 1.107 138 F CA -0.976 57.123 58.000 0.165 0.000 1.094 138 F CB 0.116 39.092 39.000 -0.041 0.000 1.508 138 F HN 0.208 nan 8.300 nan 0.000 0.506 139 E N -1.245 119.031 120.200 0.126 0.000 2.378 139 E HA 0.585 4.935 4.350 0.001 0.000 0.265 139 E C -1.784 174.818 176.600 0.004 0.000 0.932 139 E CA -1.120 55.186 56.400 -0.157 0.000 0.795 139 E CB 2.306 31.694 29.700 -0.520 0.000 1.296 139 E HN 0.665 nan 8.360 nan 0.000 0.438 140 E N 0.420 120.578 120.200 -0.070 0.000 2.224 140 E HA 0.448 4.798 4.350 0.001 0.000 0.265 140 E C -1.146 175.422 176.600 -0.054 0.000 0.878 140 E CA -0.763 55.633 56.400 -0.007 0.000 0.759 140 E CB 1.625 31.345 29.700 0.034 0.000 1.164 140 E HN 0.565 nan 8.360 nan 0.000 0.414 141 c N 1.316 119.889 118.600 -0.045 0.000 3.256 141 c HA 0.455 5.025 4.570 0.001 0.000 0.361 141 c C -0.133 173.935 174.090 -0.037 0.000 1.665 141 c CA -1.158 55.141 56.329 -0.051 0.000 1.445 141 c CB 0.562 43.036 42.510 -0.060 0.000 2.144 141 c HN 0.896 nan 8.230 nan 0.000 0.448 142 N N 0.531 119.210 118.700 -0.036 0.000 2.413 142 N HA 0.277 5.017 4.740 0.001 0.000 0.266 142 N C 0.880 176.368 175.510 -0.036 0.000 1.238 142 N CA 0.161 53.192 53.050 -0.031 0.000 0.972 142 N CB 0.115 38.586 38.487 -0.027 0.000 1.210 142 N HN 0.788 nan 8.380 nan 0.000 0.547 143 S N -0.428 115.252 115.700 -0.034 0.000 2.381 143 S HA -0.378 4.093 4.470 0.001 0.000 0.230 143 S C 1.562 176.136 174.600 -0.043 0.000 1.052 143 S CA 1.459 59.636 58.200 -0.038 0.000 1.068 143 S CB -0.933 62.248 63.200 -0.032 0.000 0.918 143 S HN 0.715 nan 8.310 nan 0.000 0.448 144 N N 2.631 121.309 118.700 -0.038 0.000 2.007 144 N HA -0.116 4.624 4.740 0.001 0.000 0.197 144 N C 1.411 176.890 175.510 -0.051 0.000 1.050 144 N CA 2.414 55.440 53.050 -0.040 0.000 0.856 144 N CB -0.932 37.536 38.487 -0.033 0.000 1.050 144 N HN 0.848 nan 8.380 nan 0.000 0.423 145 G N -0.936 107.835 108.800 -0.048 0.000 2.240 145 G HA2 -0.082 3.878 3.960 0.001 0.000 0.181 145 G HA3 -0.082 3.878 3.960 0.001 0.000 0.181 145 G C -0.193 174.681 174.900 -0.043 0.000 1.028 145 G CA 0.423 45.491 45.100 -0.053 0.000 0.760 145 G HN 0.674 nan 8.290 nan 0.000 0.508 146 S N -0.404 115.273 115.700 -0.039 0.000 2.798 146 S HA 0.581 5.052 4.470 0.001 0.000 0.312 146 S C 0.205 174.782 174.600 -0.038 0.000 1.122 146 S CA 0.625 58.805 58.200 -0.034 0.000 0.949 146 S CB 0.962 64.146 63.200 -0.025 0.000 1.235 146 S HN 0.491 nan 8.310 nan 0.000 0.552 147 D N 0.242 120.622 120.400 -0.034 0.000 2.689 147 D HA -0.140 4.500 4.640 0.001 0.000 0.237 147 D C -0.338 175.932 176.300 -0.051 0.000 1.148 147 D CA 0.599 54.579 54.000 -0.033 0.000 0.656 147 D CB -2.178 38.607 40.800 -0.026 0.000 1.050 147 D HN 0.425 nan 8.370 nan 0.000 0.426 148 c N 0.695 119.250 118.600 -0.075 0.000 2.443 148 c HA 0.527 5.097 4.570 0.001 0.000 0.369 148 c C 0.797 174.797 174.090 -0.150 0.000 1.241 148 c CA -0.568 55.685 56.329 -0.128 0.000 2.413 148 c CB 1.551 43.950 42.510 -0.185 0.000 2.451 148 c HN 0.156 nan 8.230 nan 0.000 0.595 149 E N 0.188 120.272 120.200 -0.194 0.000 2.321 149 E HA 0.376 4.727 4.350 0.001 0.000 0.278 149 E C -1.340 175.117 176.600 -0.239 0.000 0.902 149 E CA -0.347 55.963 56.400 -0.151 0.000 0.758 149 E CB 1.573 31.242 29.700 -0.051 0.000 1.213 149 E HN 0.512 nan 8.360 nan 0.000 0.426 150 F N 1.287 121.213 119.950 -0.039 0.000 2.429 150 F HA 0.100 4.627 4.527 0.001 0.000 0.348 150 F C 1.146 176.878 175.800 -0.115 0.000 1.109 150 F CA -0.510 57.444 58.000 -0.077 0.000 1.232 150 F CB 0.779 39.745 39.000 -0.056 0.000 1.157 150 F HN 0.141 nan 8.300 nan 0.000 0.564 151 V N 1.755 121.627 119.914 -0.069 0.000 3.003 151 V HA 0.371 4.492 4.120 0.001 0.000 0.305 151 V C -2.551 173.522 176.094 -0.034 0.000 1.078 151 V CA -2.256 59.950 62.300 -0.156 0.000 1.083 151 V CB 0.242 31.757 31.823 -0.513 0.000 1.039 151 V HN 0.492 nan 8.190 nan 0.000 0.481 152 P HA 0.192 nan 4.420 nan 0.000 0.268 152 P C -0.850 176.525 177.300 0.125 0.000 1.204 152 P CA 0.093 63.236 63.100 0.072 0.000 0.768 152 P CB 0.122 31.853 31.700 0.052 0.000 0.842 153 F N 3.098 123.069 119.950 0.034 0.000 2.434 153 F HA 0.393 4.920 4.527 0.001 0.000 0.358 153 F C 0.590 176.489 175.800 0.165 0.000 1.136 153 F CA -0.754 57.309 58.000 0.104 0.000 1.157 153 F CB 0.275 39.381 39.000 0.177 0.000 1.167 153 F HN 0.311 nan 8.300 nan 0.000 0.539 154 A N 4.787 127.487 122.820 -0.200 0.000 2.511 154 A HA 0.314 4.634 4.320 0.001 0.000 0.242 154 A C 0.229 177.570 177.584 -0.405 0.000 1.069 154 A CA -0.012 51.918 52.037 -0.179 0.000 0.763 154 A CB -0.072 18.943 19.000 0.026 0.000 1.001 154 A HN 0.847 nan 8.150 nan 0.000 0.498 155 S N 1.250 116.594 115.700 -0.593 0.000 2.592 155 S HA 0.709 5.179 4.470 0.001 0.000 0.271 155 S C -0.258 173.945 174.600 -0.661 0.000 1.326 155 S CA -0.026 57.338 58.200 -1.393 0.000 1.024 155 S CB 0.275 62.778 63.200 -1.162 0.000 0.921 155 S HN 1.392 nan 8.310 nan 0.000 0.527 156 F N -1.406 118.151 119.950 -0.656 0.000 2.685 156 F HA 0.892 5.420 4.527 0.001 0.000 0.315 156 F C -0.744 174.908 175.800 -0.246 0.000 1.126 156 F CA -0.568 57.176 58.000 -0.427 0.000 0.950 156 F CB 1.291 39.949 39.000 -0.570 0.000 1.360 156 F HN 0.970 nan 8.300 nan 0.000 0.469 157 S N -0.255 115.436 115.700 -0.014 0.000 2.608 157 S HA 0.598 5.068 4.470 0.001 0.000 0.285 157 S C -3.426 171.173 174.600 -0.001 0.000 1.108 157 S CA -1.057 57.130 58.200 -0.022 0.000 0.858 157 S CB 1.634 64.780 63.200 -0.090 0.000 1.077 157 S HN 0.774 nan 8.310 nan 0.000 0.450 158 P HA 0.452 nan 4.420 nan 0.000 0.293 158 P C 0.008 177.374 177.300 0.111 0.000 1.298 158 P CA -0.277 62.839 63.100 0.026 0.000 0.757 158 P CB 0.121 31.826 31.700 0.009 0.000 1.262 159 A N -0.072 122.812 122.820 0.106 0.000 2.540 159 A HA 0.171 4.491 4.320 0.001 0.000 0.239 159 A C 0.352 178.033 177.584 0.160 0.000 1.061 159 A CA -0.083 52.071 52.037 0.193 0.000 0.758 159 A CB -0.774 18.296 19.000 0.117 0.000 0.991 159 A HN 0.305 nan 8.150 nan 0.000 0.502 160 V N 3.737 123.770 119.914 0.200 0.000 2.530 160 V HA 0.238 4.359 4.120 0.001 0.000 0.282 160 V C 0.283 176.351 176.094 -0.042 0.000 1.048 160 V CA 0.061 62.350 62.300 -0.017 0.000 0.997 160 V CB 0.805 32.538 31.823 -0.150 0.000 0.987 160 V HN 0.954 nan 8.190 nan 0.000 0.477 161 E N 4.222 124.349 120.200 -0.123 0.000 2.234 161 E HA 0.462 4.812 4.350 0.001 0.000 0.266 161 E C -1.544 174.952 176.600 -0.173 0.000 0.877 161 E CA -0.565 55.790 56.400 -0.076 0.000 0.758 161 E CB 2.131 31.825 29.700 -0.011 0.000 1.170 161 E HN 0.484 nan 8.360 nan 0.000 0.415 162 F N 2.066 122.020 119.950 0.007 0.000 2.404 162 F HA 0.216 4.743 4.527 0.001 0.000 0.358 162 F C 0.900 176.658 175.800 -0.070 0.000 1.120 162 F CA -0.322 57.672 58.000 -0.010 0.000 1.144 162 F CB 1.207 40.184 39.000 -0.037 0.000 1.133 162 F HN 0.268 nan 8.300 nan 0.000 0.495 163 T N -0.993 113.617 114.554 0.093 0.000 2.940 163 T HA 0.327 4.678 4.350 0.001 0.000 0.288 163 T C -0.292 174.423 174.700 0.025 0.000 1.033 163 T CA -0.941 61.177 62.100 0.029 0.000 1.033 163 T CB 1.541 70.417 68.868 0.014 0.000 1.079 163 T HN 0.578 nan 8.240 nan 0.000 0.496 164 D N -0.455 119.943 120.400 -0.005 0.000 2.708 164 D HA -0.149 4.491 4.640 0.001 0.000 0.236 164 D C -0.232 176.067 176.300 -0.001 0.000 1.146 164 D CA 0.276 54.277 54.000 0.002 0.000 0.662 164 D CB -1.905 38.911 40.800 0.026 0.000 1.059 164 D HN 0.726 nan 8.370 nan 0.000 0.428 165 C N 0.904 120.143 119.300 -0.101 0.000 2.634 165 C HA 0.328 4.788 4.460 0.001 0.000 0.418 165 C C 1.249 176.220 174.990 -0.032 0.000 1.373 165 C CA -0.059 58.826 59.018 -0.221 0.000 1.756 165 C CB 0.388 27.652 27.740 -0.793 0.000 2.589 165 C HN 0.425 nan 8.230 nan 0.000 0.602 166 S N 2.373 118.176 115.700 0.172 0.000 2.571 166 S HA 0.785 5.256 4.470 0.001 0.000 0.284 166 S C -1.045 173.696 174.600 0.235 0.000 1.128 166 S CA -0.443 57.856 58.200 0.165 0.000 0.970 166 S CB 0.927 64.197 63.200 0.118 0.000 1.039 166 S HN 0.588 nan 8.310 nan 0.000 0.485 167 V N 3.372 123.397 119.914 0.186 0.000 2.925 167 V HA 0.796 4.916 4.120 0.001 0.000 0.311 167 V C -0.363 175.834 176.094 0.173 0.000 1.104 167 V CA -0.692 61.713 62.300 0.176 0.000 0.954 167 V CB 2.261 34.195 31.823 0.185 0.000 1.022 167 V HN 1.014 nan 8.190 nan 0.000 0.427 168 T N -0.528 114.142 114.554 0.193 0.000 2.921 168 T HA 0.557 4.907 4.350 0.001 0.000 0.297 168 T C -0.653 174.164 174.700 0.194 0.000 1.013 168 T CA -0.607 61.592 62.100 0.164 0.000 0.990 168 T CB 1.717 70.651 68.868 0.111 0.000 1.023 168 T HN 0.583 nan 8.240 nan 0.000 0.447 169 S N 2.954 118.721 115.700 0.112 0.000 2.505 169 S HA 0.397 4.868 4.470 0.001 0.000 0.280 169 S C -0.006 174.583 174.600 -0.017 0.000 1.197 169 S CA -0.227 57.967 58.200 -0.009 0.000 1.138 169 S CB -0.621 62.486 63.200 -0.155 0.000 1.010 169 S HN 0.958 nan 8.310 nan 0.000 0.480 170 D N 3.161 123.565 120.400 0.005 0.000 2.809 170 D HA -0.150 4.490 4.640 0.001 0.000 0.234 170 D C 0.890 177.202 176.300 0.021 0.000 1.111 170 D CA 1.653 55.657 54.000 0.006 0.000 0.726 170 D CB -1.295 39.495 40.800 -0.018 0.000 1.089 170 D HN 1.198 nan 8.370 nan 0.000 0.436 171 G N -0.225 108.598 108.800 0.039 0.000 2.253 171 G HA2 -0.318 3.643 3.960 0.001 0.000 0.251 171 G HA3 -0.318 3.643 3.960 0.001 0.000 0.251 171 G C 0.024 174.948 174.900 0.040 0.000 0.998 171 G CA 0.582 45.706 45.100 0.040 0.000 0.621 171 G HN 0.552 nan 8.290 nan 0.000 0.524 172 E N 1.476 121.698 120.200 0.037 0.000 2.227 172 E HA 0.568 4.918 4.350 0.001 0.000 0.282 172 E C 0.040 176.674 176.600 0.056 0.000 1.015 172 E CA -0.258 56.165 56.400 0.038 0.000 0.823 172 E CB 1.347 31.061 29.700 0.024 0.000 1.081 172 E HN 0.187 nan 8.360 nan 0.000 0.396 173 S N 1.657 117.391 115.700 0.056 0.000 2.558 173 S HA 0.086 4.556 4.470 0.001 0.000 0.288 173 S C 0.096 174.742 174.600 0.077 0.000 1.318 173 S CA -0.500 57.742 58.200 0.070 0.000 1.056 173 S CB 0.550 63.783 63.200 0.055 0.000 0.853 173 S HN 0.277 nan 8.310 nan 0.000 0.505 174 V N 2.270 122.248 119.914 0.107 0.000 2.667 174 V HA 0.428 4.549 4.120 0.001 0.000 0.308 174 V C 0.407 176.559 176.094 0.097 0.000 1.048 174 V CA -0.854 61.516 62.300 0.117 0.000 0.928 174 V CB 2.010 33.953 31.823 0.200 0.000 1.004 174 V HN 0.871 nan 8.190 nan 0.000 0.444 175 S N 2.285 118.031 115.700 0.077 0.000 2.510 175 S HA 0.170 4.640 4.470 0.001 0.000 0.279 175 S C 0.660 175.293 174.600 0.055 0.000 1.284 175 S CA -0.414 57.818 58.200 0.054 0.000 1.059 175 S CB 0.350 63.574 63.200 0.041 0.000 0.901 175 S HN 0.627 nan 8.310 nan 0.000 0.491 176 L N 4.445 125.683 121.223 0.025 0.000 2.610 176 L HA 0.169 4.509 4.340 0.001 0.000 0.232 176 L C 1.205 178.077 176.870 0.005 0.000 1.149 176 L CA 1.263 56.105 54.840 0.003 0.000 0.872 176 L CB -0.246 41.775 42.059 -0.063 0.000 0.992 176 L HN 0.638 nan 8.230 nan 0.000 0.447 177 D N -0.573 119.836 120.400 0.014 0.000 2.317 177 D HA -0.095 4.546 4.640 0.001 0.000 0.211 177 D C 1.199 177.513 176.300 0.023 0.000 0.966 177 D CA 0.776 54.784 54.000 0.013 0.000 0.876 177 D CB 0.123 40.931 40.800 0.012 0.000 0.927 177 D HN 0.394 nan 8.370 nan 0.000 0.519 178 D N 0.342 120.764 120.400 0.037 0.000 2.350 178 D HA 0.104 4.745 4.640 0.001 0.000 0.213 178 D C 0.687 177.016 176.300 0.048 0.000 1.031 178 D CA 0.029 54.055 54.000 0.043 0.000 0.861 178 D CB 0.454 41.288 40.800 0.057 0.000 0.926 178 D HN 0.019 nan 8.370 nan 0.000 0.520 179 A N 0.966 123.813 122.820 0.045 0.000 2.531 179 A HA 0.049 4.369 4.320 0.001 0.000 0.236 179 A C 0.523 178.127 177.584 0.033 0.000 1.062 179 A CA 0.223 52.286 52.037 0.044 0.000 0.760 179 A CB 0.383 19.404 19.000 0.035 0.000 0.995 179 A HN -0.027 nan 8.150 nan 0.000 0.501 180 Q N 0.262 120.084 119.800 0.036 0.000 2.260 180 Q HA 0.562 4.902 4.340 0.001 0.000 0.242 180 Q C -0.566 175.451 176.000 0.029 0.000 0.932 180 Q CA -0.039 55.782 55.803 0.029 0.000 0.891 180 Q CB 1.069 29.825 28.738 0.029 0.000 1.222 180 Q HN 0.608 nan 8.270 nan 0.000 0.453 181 I N 1.514 122.099 120.570 0.024 0.000 2.378 181 I HA 0.357 4.527 4.170 0.001 0.000 0.291 181 I C -0.105 176.030 176.117 0.029 0.000 0.992 181 I CA -0.313 61.003 61.300 0.027 0.000 1.154 181 I CB 1.461 39.474 38.000 0.021 0.000 1.315 181 I HN 0.527 nan 8.210 nan 0.000 0.448 182 T N 5.965 120.545 114.554 0.044 0.000 2.924 182 T HA 0.563 4.914 4.350 0.001 0.000 0.291 182 T C -0.768 173.962 174.700 0.050 0.000 1.045 182 T CA -0.474 61.653 62.100 0.045 0.000 1.015 182 T CB 1.692 70.604 68.868 0.075 0.000 1.103 182 T HN 0.489 nan 8.240 nan 0.000 0.496 183 Q N 1.754 121.573 119.800 0.031 0.000 2.394 183 Q HA 0.469 4.810 4.340 0.001 0.000 0.273 183 Q C -0.867 175.132 176.000 -0.002 0.000 1.089 183 Q CA -0.760 55.060 55.803 0.028 0.000 0.812 183 Q CB 2.164 30.908 28.738 0.009 0.000 1.353 183 Q HN 0.545 nan 8.270 nan 0.000 0.438 184 V N 3.171 123.074 119.914 -0.018 0.000 2.479 184 V HA 0.224 4.345 4.120 0.001 0.000 0.281 184 V C 0.224 176.240 176.094 -0.130 0.000 1.031 184 V CA 0.241 62.463 62.300 -0.130 0.000 1.038 184 V CB 0.011 31.641 31.823 -0.321 0.000 0.981 184 V HN 0.525 nan 8.190 nan 0.000 0.478 185 I N 6.634 127.119 120.570 -0.141 0.000 2.436 185 I HA 0.525 4.696 4.170 0.001 0.000 0.289 185 I C -0.523 175.514 176.117 -0.132 0.000 1.010 185 I CA -0.327 60.906 61.300 -0.112 0.000 1.098 185 I CB 1.886 39.834 38.000 -0.086 0.000 1.266 185 I HN 0.413 nan 8.210 nan 0.000 0.434 186 I N 5.472 125.983 120.570 -0.098 0.000 2.466 186 I HA 0.305 4.476 4.170 0.001 0.000 0.289 186 I C 0.087 176.175 176.117 -0.049 0.000 1.026 186 I CA -0.535 60.715 61.300 -0.084 0.000 1.078 186 I CB 1.549 39.519 38.000 -0.051 0.000 1.249 186 I HN 0.702 nan 8.210 nan 0.000 0.429 187 N N 4.864 123.535 118.700 -0.049 0.000 2.754 187 N HA -0.213 4.527 4.740 0.001 0.000 0.248 187 N C -0.183 175.308 175.510 -0.032 0.000 1.093 187 N CA 0.324 53.356 53.050 -0.031 0.000 0.699 187 N CB -0.717 37.761 38.487 -0.013 0.000 1.016 187 N HN 0.775 nan 8.380 nan 0.000 0.552 188 N N -1.156 117.518 118.700 -0.044 0.000 2.741 188 N HA -0.172 4.569 4.740 0.001 0.000 0.250 188 N C -1.144 174.344 175.510 -0.037 0.000 1.115 188 N CA 1.280 54.305 53.050 -0.041 0.000 0.724 188 N CB -0.459 38.008 38.487 -0.032 0.000 1.090 188 N HN 0.536 nan 8.380 nan 0.000 0.558 189 Q N 0.372 120.148 119.800 -0.041 0.000 2.372 189 Q HA 0.349 4.690 4.340 0.001 0.000 0.273 189 Q C -0.739 175.231 176.000 -0.051 0.000 1.078 189 Q CA -0.546 55.233 55.803 -0.040 0.000 0.806 189 Q CB 1.680 30.399 28.738 -0.032 0.000 1.332 189 Q HN 0.021 nan 8.270 nan 0.000 0.435 190 D N 1.031 121.399 120.400 -0.053 0.000 2.389 190 D HA 0.141 4.781 4.640 0.001 0.000 0.247 190 D C 0.969 177.216 176.300 -0.087 0.000 1.128 190 D CA 0.059 54.024 54.000 -0.059 0.000 0.884 190 D CB 1.250 42.022 40.800 -0.046 0.000 1.194 190 D HN 0.324 nan 8.370 nan 0.000 0.441 191 V N -0.899 118.966 119.914 -0.082 0.000 3.477 191 V HA 0.270 4.390 4.120 0.001 0.000 0.297 191 V C 0.412 176.434 176.094 -0.120 0.000 1.433 191 V CA -0.052 62.157 62.300 -0.151 0.000 1.052 191 V CB -0.260 31.590 31.823 0.045 0.000 0.895 191 V HN 0.572 nan 8.190 nan 0.000 0.438 192 T N -2.445 112.112 114.554 0.005 0.000 2.883 192 T HA 0.692 5.043 4.350 0.001 0.000 0.296 192 T C -1.526 173.205 174.700 0.051 0.000 1.117 192 T CA -0.115 62.056 62.100 0.117 0.000 1.006 192 T CB 2.691 71.726 68.868 0.277 0.000 1.191 192 T HN 0.180 nan 8.240 nan 0.000 0.508 193 D N 0.703 121.150 120.400 0.078 0.000 2.363 193 D HA 0.372 5.013 4.640 0.001 0.000 0.258 193 D C -0.847 175.507 176.300 0.089 0.000 1.259 193 D CA -0.334 53.696 54.000 0.051 0.000 0.921 193 D CB 0.107 40.917 40.800 0.017 0.000 1.201 193 D HN 0.780 nan 8.370 nan 0.000 0.524 194 c N 2.061 120.718 118.600 0.095 0.000 2.370 194 c HA 0.929 5.499 4.570 0.001 0.000 0.354 194 c C 0.120 174.250 174.090 0.067 0.000 1.218 194 c CA -0.398 55.995 56.329 0.105 0.000 2.154 194 c CB 0.395 42.973 42.510 0.115 0.000 2.391 194 c HN 0.732 nan 8.230 nan 0.000 0.540 195 S N 1.087 116.824 115.700 0.062 0.000 2.547 195 S HA 0.726 5.196 4.470 0.001 0.000 0.270 195 S C -1.442 173.172 174.600 0.023 0.000 1.150 195 S CA -0.656 57.566 58.200 0.036 0.000 0.850 195 S CB 0.757 63.975 63.200 0.030 0.000 1.118 195 S HN 0.497 nan 8.310 nan 0.000 0.461 196 V N 1.549 121.465 119.914 0.004 0.000 2.547 196 V HA 0.896 5.016 4.120 0.001 0.000 0.299 196 V C -0.110 175.975 176.094 -0.016 0.000 1.040 196 V CA -0.394 61.895 62.300 -0.019 0.000 0.913 196 V CB 1.648 33.452 31.823 -0.033 0.000 0.992 196 V HN 1.050 nan 8.190 nan 0.000 0.449 197 S N 2.503 118.189 115.700 -0.024 0.000 2.653 197 S HA 0.609 5.080 4.470 0.001 0.000 0.268 197 S C 0.103 174.687 174.600 -0.027 0.000 1.153 197 S CA 0.637 58.826 58.200 -0.018 0.000 1.036 197 S CB 0.599 63.794 63.200 -0.008 0.000 1.103 197 S HN 1.968 nan 8.310 nan 0.000 0.466 198 G N 3.731 112.515 108.800 -0.027 0.000 2.561 198 G HA2 -0.307 3.653 3.960 0.001 0.000 0.289 198 G HA3 -0.307 3.653 3.960 0.001 0.000 0.289 198 G C 0.692 175.561 174.900 -0.051 0.000 1.169 198 G CA 1.026 46.108 45.100 -0.030 0.000 0.980 198 G HN 1.885 nan 8.290 nan 0.000 0.550 199 T N -2.024 112.496 114.554 -0.056 0.000 3.214 199 T HA 0.559 4.910 4.350 0.001 0.000 0.264 199 T C 0.400 175.030 174.700 -0.116 0.000 1.012 199 T CA 1.096 63.142 62.100 -0.091 0.000 0.901 199 T CB 0.234 69.066 68.868 -0.060 0.000 1.070 199 T HN 0.810 nan 8.240 nan 0.000 0.561 200 T N 1.848 116.349 114.554 -0.088 0.000 2.792 200 T HA 0.577 4.928 4.350 0.001 0.000 0.280 200 T C -0.595 174.071 174.700 -0.058 0.000 0.990 200 T CA -0.502 61.561 62.100 -0.061 0.000 0.960 200 T CB 1.860 70.716 68.868 -0.020 0.000 0.939 200 T HN 0.104 nan 8.240 nan 0.000 0.439 201 V N 3.061 122.958 119.914 -0.029 0.000 2.370 201 V HA 0.614 4.735 4.120 0.001 0.000 0.283 201 V C 0.107 176.293 176.094 0.152 0.000 1.023 201 V CA -0.542 61.772 62.300 0.023 0.000 0.857 201 V CB 1.604 33.398 31.823 -0.049 0.000 0.985 201 V HN 0.888 nan 8.190 nan 0.000 0.443 202 S N 4.271 120.039 115.700 0.115 0.000 2.519 202 S HA 0.602 5.073 4.470 0.001 0.000 0.309 202 S C -0.752 173.941 174.600 0.154 0.000 1.100 202 S CA -0.379 57.895 58.200 0.124 0.000 1.059 202 S CB 0.772 64.016 63.200 0.073 0.000 1.008 202 S HN 0.796 nan 8.310 nan 0.000 0.478 203 c N 4.148 122.871 118.600 0.206 0.000 2.364 203 c HA 0.803 5.374 4.570 0.001 0.000 0.324 203 c C 0.133 174.430 174.090 0.344 0.000 1.234 203 c CA -0.870 55.619 56.329 0.267 0.000 1.417 203 c CB 0.415 43.131 42.510 0.343 0.000 2.101 203 c HN 0.925 nan 8.230 nan 0.000 0.466 204 S N 1.884 117.732 115.700 0.248 0.000 2.607 204 S HA 0.674 5.145 4.470 0.001 0.000 0.303 204 S C -1.004 173.609 174.600 0.023 0.000 1.086 204 S CA -0.617 57.675 58.200 0.155 0.000 0.995 204 S CB 1.021 64.252 63.200 0.051 0.000 1.084 204 S HN 0.703 nan 8.310 nan 0.000 0.507 205 Y N 1.514 121.503 120.300 -0.518 0.000 2.359 205 Y HA 0.538 5.089 4.550 0.000 0.000 0.330 205 Y C -0.326 175.450 175.900 -0.207 0.000 1.143 205 Y CA 0.032 57.813 58.100 -0.531 0.000 1.318 205 Y CB 0.502 38.301 38.460 -1.102 0.000 1.234 205 Y HN 0.603 nan 8.280 nan 0.000 0.522 206 V N 0.000 119.456 119.914 -0.763 0.000 2.409 206 V HA 0.000 4.120 4.120 0.001 0.000 0.244 206 V CA 0.000 62.025 62.300 -0.459 0.000 1.235 206 V CB 0.000 31.670 31.823 -0.254 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556