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 3ofq_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N -0.069 120.088 120.200 -0.071 0.000 2.428 2 E HA 0.750 5.100 4.350 -0.000 0.000 0.259 2 E C -1.470 175.047 176.600 -0.138 0.000 0.930 2 E CA -1.239 55.101 56.400 -0.100 0.000 0.823 2 E CB 2.059 31.716 29.700 -0.071 0.000 1.403 2 E HN 0.210 nan 8.360 nan 0.000 0.415 3 L N 1.812 122.943 121.223 -0.153 0.000 2.433 3 L HA 0.263 4.603 4.340 -0.000 0.000 0.256 3 L C -1.203 175.599 176.870 -0.114 0.000 1.063 3 L CA -0.505 54.234 54.840 -0.168 0.000 0.922 3 L CB 1.228 43.133 42.059 -0.257 0.000 1.238 3 L HN 0.281 nan 8.230 nan 0.000 0.466 4 V N 4.569 124.431 119.914 -0.088 0.000 2.788 4 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 4 V C 1.083 177.135 176.094 -0.070 0.000 1.069 4 V CA 0.194 62.453 62.300 -0.068 0.000 1.173 4 V CB 0.460 32.250 31.823 -0.055 0.000 0.925 4 V HN 0.561 nan 8.190 nan 0.000 0.492 5 L N 3.578 124.766 121.223 -0.060 0.000 2.744 5 L HA 0.324 4.664 4.340 -0.000 0.000 0.218 5 L C 1.933 178.763 176.870 -0.067 0.000 1.190 5 L CA -0.446 54.357 54.840 -0.063 0.000 0.869 5 L CB -0.067 41.963 42.059 -0.048 0.000 1.652 5 L HN 0.666 nan 8.230 nan 0.000 0.519 6 K N 0.284 120.637 120.400 -0.079 0.000 2.034 6 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 6 K C 0.231 176.796 176.600 -0.058 0.000 1.051 6 K CA 2.712 58.947 56.287 -0.087 0.000 0.931 6 K CB 0.010 32.447 32.500 -0.105 0.000 0.715 6 K HN 0.919 nan 8.250 nan 0.000 0.446 7 D N -3.909 116.466 120.400 -0.042 0.000 2.456 7 D HA 0.064 4.704 4.640 -0.000 0.000 0.530 7 D C 1.045 177.332 176.300 -0.021 0.000 1.034 7 D CA 0.332 54.315 54.000 -0.030 0.000 1.092 7 D CB -0.661 40.124 40.800 -0.025 0.000 1.552 7 D HN 0.177 nan 8.370 nan 0.000 0.388 8 A N 0.764 123.573 122.820 -0.019 0.000 1.972 8 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 8 A C 1.743 179.318 177.584 -0.016 0.000 1.169 8 A CA 2.333 54.363 52.037 -0.012 0.000 0.635 8 A CB -0.561 18.434 19.000 -0.007 0.000 0.810 8 A HN 0.215 nan 8.150 nan 0.000 0.446 9 Q N -1.940 117.846 119.800 -0.022 0.000 2.424 9 Q HA -0.187 4.153 4.340 -0.000 0.000 0.234 9 Q C 1.036 177.022 176.000 -0.023 0.000 0.748 9 Q CA 1.246 57.034 55.803 -0.024 0.000 1.286 9 Q CB -2.504 26.222 28.738 -0.020 0.000 1.494 9 Q HN 0.523 nan 8.270 nan 0.000 0.683 10 S N -0.440 115.248 115.700 -0.021 0.000 2.469 10 S HA 0.263 4.733 4.470 -0.000 0.000 0.238 10 S C 1.013 175.598 174.600 -0.025 0.000 0.998 10 S CA 0.987 59.176 58.200 -0.018 0.000 0.957 10 S CB -0.623 62.569 63.200 -0.013 0.000 0.764 10 S HN 1.396 nan 8.310 nan 0.000 0.514 11 A N -0.031 122.768 122.820 -0.034 0.000 6.890 11 A HA -0.114 4.206 4.320 -0.000 0.000 0.242 11 A C 0.342 177.898 177.584 -0.046 0.000 2.184 11 A CA 0.736 52.746 52.037 -0.046 0.000 0.705 11 A CB -1.151 17.823 19.000 -0.042 0.000 0.983 11 A HN 0.696 nan 8.150 nan 0.000 0.384 12 L N -1.856 119.330 121.223 -0.061 0.000 3.337 12 L HA 0.377 4.717 4.340 -0.000 0.000 0.313 12 L C 0.673 177.506 176.870 -0.062 0.000 1.071 12 L CA 2.350 57.156 54.840 -0.058 0.000 1.192 12 L CB -0.151 41.867 42.059 -0.068 0.000 1.895 12 L HN 1.985 nan 8.230 nan 0.000 0.596 13 T N 0.402 114.906 114.554 -0.083 0.000 0.957 13 T HA -0.038 4.312 4.350 -0.000 0.000 0.730 13 T C -0.424 174.227 174.700 -0.082 0.000 0.983 13 T CA 0.803 62.859 62.100 -0.074 0.000 3.858 13 T CB -1.244 67.600 68.868 -0.039 0.000 2.186 13 T HN 0.681 nan 8.240 nan 0.000 0.390 14 V N 1.558 121.397 119.914 -0.124 0.000 2.581 14 V HA 0.917 5.037 4.120 -0.000 0.000 0.303 14 V C 0.749 176.854 176.094 0.019 0.000 1.041 14 V CA -0.470 61.780 62.300 -0.085 0.000 0.907 14 V CB 2.118 33.728 31.823 -0.353 0.000 0.994 14 V HN 1.147 nan 8.190 nan 0.000 0.442 15 S N 1.297 117.051 115.700 0.089 0.000 2.549 15 S HA 0.089 4.559 4.470 -0.000 0.000 0.286 15 S C 0.800 175.466 174.600 0.110 0.000 1.314 15 S CA 0.456 58.706 58.200 0.083 0.000 1.062 15 S CB 0.819 64.066 63.200 0.080 0.000 0.865 15 S HN 1.088 nan 8.310 nan 0.000 0.498 16 E N 2.289 122.533 120.200 0.072 0.000 2.455 16 E HA -0.130 4.220 4.350 -0.000 0.000 0.202 16 E C 1.512 178.158 176.600 0.077 0.000 1.045 16 E CA 1.619 58.063 56.400 0.073 0.000 0.872 16 E CB -0.506 29.221 29.700 0.044 0.000 0.792 16 E HN 0.909 nan 8.360 nan 0.000 0.542 17 T N -3.025 111.574 114.554 0.075 0.000 2.739 17 T HA -0.113 4.237 4.350 -0.000 0.000 0.246 17 T C 1.758 176.486 174.700 0.047 0.000 1.058 17 T CA 1.171 63.303 62.100 0.054 0.000 1.184 17 T CB -1.009 67.885 68.868 0.043 0.000 0.887 17 T HN 0.192 nan 8.240 nan 0.000 0.408 18 T N -0.676 113.909 114.554 0.051 0.000 3.406 18 T HA 0.462 4.812 4.350 -0.000 0.000 0.244 18 T C -0.596 174.028 174.700 -0.127 0.000 0.949 18 T CA -0.663 61.412 62.100 -0.042 0.000 0.926 18 T CB -1.381 67.454 68.868 -0.056 0.000 1.089 18 T HN 0.275 nan 8.240 nan 0.000 0.604 19 F N 0.313 120.265 119.950 0.002 0.000 3.306 19 F HA 0.502 5.029 4.527 0.000 0.000 0.370 19 F C 0.347 176.145 175.800 -0.002 0.000 1.251 19 F CA -0.466 57.532 58.000 -0.003 0.000 1.276 19 F CB 1.270 40.267 39.000 -0.006 0.000 1.682 19 F HN 0.422 nan 8.300 nan 0.000 0.697 20 G N 3.563 112.465 108.800 0.169 0.000 2.859 20 G HA2 0.163 4.123 3.960 -0.000 0.000 0.251 20 G HA3 0.163 4.123 3.960 -0.000 0.000 0.251 20 G C -1.015 173.924 174.900 0.066 0.000 0.978 20 G CA -0.493 44.671 45.100 0.107 0.000 1.270 20 G HN 0.788 nan 8.290 nan 0.000 0.601 21 R N -0.223 120.308 120.500 0.052 0.000 2.752 21 R HA 0.695 5.035 4.340 -0.000 0.000 0.271 21 R C -0.934 175.407 176.300 0.068 0.000 1.026 21 R CA -1.219 54.910 56.100 0.048 0.000 0.901 21 R CB 0.774 31.094 30.300 0.034 0.000 1.243 21 R HN 0.052 nan 8.270 nan 0.000 0.463 22 D N 0.499 120.940 120.400 0.069 0.000 2.370 22 D HA -0.070 4.570 4.640 -0.000 0.000 0.235 22 D C -0.597 175.805 176.300 0.171 0.000 1.228 22 D CA 0.424 54.483 54.000 0.098 0.000 0.884 22 D CB 0.273 41.111 40.800 0.063 0.000 1.201 22 D HN 0.350 nan 8.370 nan 0.000 0.456 23 F N 1.750 121.697 119.950 -0.006 0.000 2.461 23 F HA 0.185 4.712 4.527 0.000 0.000 0.321 23 F C 0.073 175.870 175.800 -0.006 0.000 1.203 23 F CA -1.125 56.870 58.000 -0.008 0.000 1.238 23 F CB -0.859 38.138 39.000 -0.004 0.000 1.528 23 F HN -0.011 nan 8.300 nan 0.000 0.554 24 N N 3.491 122.128 118.700 -0.105 0.000 2.309 24 N HA -0.139 4.601 4.740 -0.000 0.000 0.293 24 N C 1.520 176.800 175.510 -0.384 0.000 1.327 24 N CA 0.484 53.419 53.050 -0.192 0.000 1.054 24 N CB 0.040 38.477 38.487 -0.085 0.000 1.474 24 N HN 0.687 nan 8.380 nan 0.000 0.486 25 E N 1.724 121.603 120.200 -0.535 0.000 2.106 25 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 25 E C 1.429 177.885 176.600 -0.241 0.000 0.984 25 E CA 0.871 56.923 56.400 -0.581 0.000 0.806 25 E CB 0.206 29.602 29.700 -0.506 0.000 0.750 25 E HN 0.625 nan 8.360 nan 0.000 0.458 26 A N 0.420 123.144 122.820 -0.160 0.000 2.066 26 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 26 A C 1.941 179.519 177.584 -0.011 0.000 1.157 26 A CA 0.576 52.578 52.037 -0.059 0.000 0.670 26 A CB -0.179 18.786 19.000 -0.058 0.000 0.804 26 A HN 0.308 nan 8.150 nan 0.000 0.453 27 L N 0.150 121.344 121.223 -0.049 0.000 2.127 27 L HA 0.001 4.341 4.340 -0.000 0.000 0.203 27 L C 2.466 179.327 176.870 -0.015 0.000 1.080 27 L CA 1.976 56.801 54.840 -0.024 0.000 0.768 27 L CB -0.263 41.776 42.059 -0.034 0.000 0.924 27 L HN 0.303 nan 8.230 nan 0.000 0.444 28 V N -2.631 117.258 119.914 -0.042 0.000 2.453 28 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 28 V C 2.485 178.593 176.094 0.023 0.000 1.048 28 V CA 1.934 64.225 62.300 -0.015 0.000 1.049 28 V CB -1.341 30.472 31.823 -0.016 0.000 0.672 28 V HN 0.658 nan 8.190 nan 0.000 0.457 29 H N 0.209 119.241 119.070 -0.063 0.000 2.495 29 H HA -0.005 4.551 4.556 -0.000 0.000 0.287 29 H C 2.197 177.523 175.328 -0.004 0.000 1.033 29 H CA 1.810 57.838 56.048 -0.032 0.000 1.307 29 H CB 0.052 29.782 29.762 -0.054 0.000 1.401 29 H HN 0.625 nan 8.280 nan 0.000 0.555 30 Q N 0.716 120.528 119.800 0.020 0.000 2.403 30 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 30 Q C 0.865 176.864 176.000 -0.001 0.000 0.932 30 Q CA 0.795 56.599 55.803 0.002 0.000 0.945 30 Q CB 0.525 29.288 28.738 0.042 0.000 1.045 30 Q HN 0.514 nan 8.270 nan 0.000 0.511 31 V N -2.569 117.348 119.914 0.007 0.000 3.276 31 V HA 0.176 4.296 4.120 -0.000 0.000 0.319 31 V C 0.992 177.140 176.094 0.091 0.000 1.427 31 V CA 0.348 62.686 62.300 0.064 0.000 1.102 31 V CB 0.484 32.355 31.823 0.080 0.000 1.020 31 V HN 0.193 nan 8.190 nan 0.000 0.456 32 V N -3.558 116.359 119.914 0.005 0.000 3.371 32 V HA 0.356 4.476 4.120 -0.000 0.000 0.246 32 V C 1.790 177.869 176.094 -0.025 0.000 1.303 32 V CA 1.023 63.325 62.300 0.003 0.000 1.156 32 V CB 0.357 32.148 31.823 -0.054 0.000 0.929 32 V HN 0.137 nan 8.190 nan 0.000 0.459 33 V N 1.240 121.066 119.914 -0.147 0.000 3.406 33 V HA 0.323 4.443 4.120 -0.000 0.000 0.263 33 V C 2.656 178.739 176.094 -0.019 0.000 1.172 33 V CA 1.477 63.706 62.300 -0.118 0.000 1.140 33 V CB 0.119 31.793 31.823 -0.248 0.000 0.784 33 V HN 0.596 nan 8.190 nan 0.000 0.467 34 A N -1.552 121.274 122.820 0.010 0.000 2.178 34 A HA -0.019 4.301 4.320 -0.000 0.000 0.211 34 A C 1.905 179.535 177.584 0.076 0.000 1.157 34 A CA 0.514 52.574 52.037 0.039 0.000 0.780 34 A CB -0.326 18.693 19.000 0.031 0.000 0.828 34 A HN 0.538 nan 8.150 nan 0.000 0.476 35 Y N 0.194 120.491 120.300 -0.005 0.000 2.347 35 Y HA 0.222 4.772 4.550 -0.000 0.000 0.294 35 Y C 2.461 178.365 175.900 0.005 0.000 1.117 35 Y CA 0.457 58.565 58.100 0.014 0.000 1.184 35 Y CB -0.427 38.049 38.460 0.026 0.000 1.047 35 Y HN 0.272 nan 8.280 nan 0.000 0.546 36 A N 0.735 123.706 122.820 0.251 0.000 2.131 36 A HA 0.123 4.443 4.320 -0.000 0.000 0.220 36 A C 1.504 179.133 177.584 0.074 0.000 1.158 36 A CA 0.947 53.068 52.037 0.140 0.000 0.665 36 A CB -1.321 17.713 19.000 0.057 0.000 0.795 36 A HN 0.383 nan 8.150 nan 0.000 0.460 37 A N -2.647 120.209 122.820 0.060 0.000 2.302 37 A HA 0.531 4.851 4.320 -0.000 0.000 0.285 37 A C 1.649 179.233 177.584 -0.001 0.000 1.105 37 A CA 0.346 52.400 52.037 0.028 0.000 0.816 37 A CB 0.118 19.146 19.000 0.048 0.000 1.067 37 A HN 1.869 nan 8.150 nan 0.000 0.489 38 G N 0.410 109.214 108.800 0.005 0.000 2.640 38 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 38 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 38 G C 1.411 176.305 174.900 -0.011 0.000 1.222 38 G CA 1.143 46.229 45.100 -0.025 0.000 0.729 38 G HN 2.018 nan 8.290 nan 0.000 0.516 39 A N 0.247 123.073 122.820 0.011 0.000 2.168 39 A HA 0.473 4.793 4.320 -0.000 0.000 0.215 39 A C 1.498 179.087 177.584 0.009 0.000 1.152 39 A CA 1.905 53.970 52.037 0.046 0.000 0.716 39 A CB -0.115 18.958 19.000 0.122 0.000 0.794 39 A HN 0.895 nan 8.150 nan 0.000 0.465 40 R N 0.705 121.190 120.500 -0.026 0.000 2.196 40 R HA 0.349 4.689 4.340 -0.000 0.000 0.340 40 R C 0.549 176.806 176.300 -0.072 0.000 1.043 40 R CA -0.158 55.870 56.100 -0.121 0.000 0.883 40 R CB 0.069 30.218 30.300 -0.252 0.000 1.078 40 R HN 0.563 nan 8.270 nan 0.000 0.462 41 Q N 2.719 122.494 119.800 -0.041 0.000 0.955 41 Q HA 0.217 4.557 4.340 -0.000 0.000 0.826 41 Q C 0.208 176.304 176.000 0.161 0.000 0.874 41 Q CA 1.611 57.441 55.803 0.045 0.000 0.885 41 Q CB 0.049 28.806 28.738 0.031 0.000 1.233 41 Q HN 0.786 nan 8.270 nan 0.000 0.223 42 G N -1.661 107.233 108.800 0.158 0.000 2.693 42 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.119 42 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.119 42 G C -0.650 174.324 174.900 0.125 0.000 1.063 42 G CA 0.395 45.639 45.100 0.240 0.000 1.405 42 G HN 1.027 nan 8.290 nan 0.000 0.626 43 T N 0.531 115.131 114.554 0.076 0.000 2.898 43 T HA -0.160 4.190 4.350 -0.000 0.000 0.464 43 T C -0.199 174.531 174.700 0.051 0.000 0.778 43 T CA 1.222 63.352 62.100 0.050 0.000 2.398 43 T CB -1.280 67.612 68.868 0.041 0.000 1.647 43 T HN 0.666 nan 8.240 nan 0.000 0.549 44 R N 1.599 122.127 120.500 0.046 0.000 2.387 44 R HA 0.817 5.157 4.340 -0.000 0.000 0.314 44 R C 1.073 177.393 176.300 0.032 0.000 0.958 44 R CA -0.001 56.126 56.100 0.044 0.000 0.846 44 R CB 1.670 32.000 30.300 0.050 0.000 1.147 44 R HN 0.738 nan 8.270 nan 0.000 0.447 45 A N 2.482 125.320 122.820 0.031 0.000 3.559 45 A HA 0.179 4.499 4.320 -0.000 0.000 0.145 45 A C -0.509 177.091 177.584 0.026 0.000 1.506 45 A CA 0.450 52.502 52.037 0.025 0.000 1.065 45 A CB -0.038 18.976 19.000 0.023 0.000 1.485 45 A HN 0.638 nan 8.150 nan 0.000 0.698 46 Q N -1.304 118.511 119.800 0.025 0.000 3.001 46 Q HA -0.075 4.265 4.340 -0.000 0.000 0.109 46 Q C -1.303 174.707 176.000 0.018 0.000 1.575 46 Q CA 0.617 56.435 55.803 0.025 0.000 0.345 46 Q CB -0.900 27.859 28.738 0.035 0.000 0.591 46 Q HN 0.792 nan 8.270 nan 0.000 0.321 47 K N 1.119 121.526 120.400 0.011 0.000 2.221 47 K HA 0.728 5.048 4.320 -0.000 0.000 0.243 47 K C 0.580 177.175 176.600 -0.009 0.000 0.968 47 K CA -0.413 55.875 56.287 0.002 0.000 0.846 47 K CB 1.507 34.008 32.500 0.001 0.000 1.141 47 K HN 0.724 nan 8.250 nan 0.000 0.434 48 T N -2.005 112.537 114.554 -0.020 0.000 2.892 48 T HA 0.241 4.591 4.350 -0.000 0.000 0.280 48 T C 0.580 175.248 174.700 -0.052 0.000 1.004 48 T CA -0.964 61.109 62.100 -0.044 0.000 0.950 48 T CB 0.462 69.302 68.868 -0.046 0.000 1.309 48 T HN 0.667 nan 8.240 nan 0.000 0.592 49 R N 0.122 120.577 120.500 -0.076 0.000 4.054 49 R HA 0.605 4.945 4.340 -0.000 0.000 0.227 49 R C 0.619 176.878 176.300 -0.069 0.000 1.902 49 R CA 0.162 56.213 56.100 -0.082 0.000 1.590 49 R CB -0.759 29.476 30.300 -0.110 0.000 1.245 49 R HN 0.629 nan 8.270 nan 0.000 0.647 50 A N -0.025 122.765 122.820 -0.049 0.000 2.414 50 A HA 0.085 4.405 4.320 -0.000 0.000 0.165 50 A C 1.286 178.855 177.584 -0.026 0.000 1.718 50 A CA -0.459 51.555 52.037 -0.038 0.000 1.268 50 A CB 0.377 19.358 19.000 -0.033 0.000 1.547 50 A HN 0.242 nan 8.150 nan 0.000 0.462 51 E N 0.354 120.541 120.200 -0.022 0.000 2.299 51 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 51 E C 0.314 176.907 176.600 -0.011 0.000 0.998 51 E CA 0.396 56.788 56.400 -0.013 0.000 0.851 51 E CB -0.039 29.656 29.700 -0.008 0.000 0.795 51 E HN 0.313 nan 8.360 nan 0.000 0.492 52 V N 2.557 122.462 119.914 -0.016 0.000 2.673 52 V HA 0.003 4.123 4.120 -0.000 0.000 0.303 52 V C 0.814 176.902 176.094 -0.010 0.000 1.046 52 V CA 0.558 62.852 62.300 -0.010 0.000 1.126 52 V CB 0.988 32.802 31.823 -0.016 0.000 0.934 52 V HN 0.227 nan 8.190 nan 0.000 0.487 53 T N 2.431 116.985 114.554 0.000 0.000 2.905 53 T HA 0.806 5.156 4.350 -0.000 0.000 0.283 53 T C 0.650 175.355 174.700 0.008 0.000 1.031 53 T CA 0.523 62.624 62.100 0.002 0.000 1.002 53 T CB 1.905 70.776 68.868 0.004 0.000 1.200 53 T HN 1.256 nan 8.240 nan 0.000 0.560 54 G N 0.732 109.537 108.800 0.008 0.000 3.246 54 G HA2 0.150 4.110 3.960 -0.000 0.000 0.196 54 G HA3 0.150 4.110 3.960 -0.000 0.000 0.196 54 G C 0.430 175.335 174.900 0.010 0.000 2.019 54 G CA 0.748 45.856 45.100 0.013 0.000 1.385 54 G HN 2.055 nan 8.290 nan 0.000 0.484 55 S N -2.168 113.534 115.700 0.004 0.000 4.063 55 S HA 0.563 5.033 4.470 -0.000 0.000 0.275 55 S C 0.551 175.147 174.600 -0.007 0.000 1.029 55 S CA 0.937 59.138 58.200 0.002 0.000 1.325 55 S CB 0.602 63.807 63.200 0.008 0.000 1.800 55 S HN 2.104 nan 8.310 nan 0.000 0.406 56 G N 0.774 109.572 108.800 -0.004 0.000 5.302 56 G HA2 0.359 4.319 3.960 -0.000 0.000 0.223 56 G HA3 0.359 4.319 3.960 -0.000 0.000 0.223 56 G C -0.668 174.235 174.900 0.004 0.000 0.832 56 G CA -0.420 44.674 45.100 -0.009 0.000 0.714 56 G HN 0.374 nan 8.290 nan 0.000 0.444 57 K N 0.837 121.243 120.400 0.010 0.000 2.326 57 K HA 0.357 4.677 4.320 -0.000 0.000 0.275 57 K C -0.373 176.251 176.600 0.039 0.000 1.018 57 K CA -0.036 56.270 56.287 0.032 0.000 0.962 57 K CB 1.422 33.944 32.500 0.037 0.000 0.953 57 K HN 0.041 nan 8.250 nan 0.000 0.475 58 K N 3.371 123.836 120.400 0.109 0.000 2.449 58 K HA 0.304 4.624 4.320 -0.000 0.000 0.257 58 K C -2.560 174.205 176.600 0.276 0.000 0.989 58 K CA -1.765 54.642 56.287 0.200 0.000 0.916 58 K CB 1.275 34.006 32.500 0.386 0.000 1.136 58 K HN 0.170 nan 8.250 nan 0.000 0.439 59 P HA 0.216 nan 4.420 nan 0.000 0.284 59 P C -0.865 176.328 177.300 -0.178 0.000 1.343 59 P CA -0.367 62.724 63.100 -0.015 0.000 0.826 59 P CB 0.372 32.064 31.700 -0.014 0.000 0.956 60 W N 1.796 123.114 121.300 0.030 0.000 4.125 60 W HA 0.490 5.150 4.660 0.000 0.000 0.596 60 W C 0.993 177.527 176.519 0.025 0.000 2.854 60 W CA -0.298 57.062 57.345 0.025 0.000 1.034 60 W CB 0.298 29.763 29.460 0.009 0.000 2.488 60 W HN -0.032 nan 8.180 nan 0.000 0.525 61 R N 0.868 121.618 120.500 0.417 0.000 3.586 61 R HA -0.180 4.160 4.340 -0.000 0.000 0.454 61 R C 0.962 177.419 176.300 0.262 0.000 1.008 61 R CA 1.002 57.241 56.100 0.232 0.000 1.075 61 R CB -2.075 28.312 30.300 0.144 0.000 1.789 61 R HN 0.767 nan 8.270 nan 0.000 0.504 62 Q N 0.983 121.085 119.800 0.503 0.000 2.478 62 Q HA -0.254 4.086 4.340 -0.000 0.000 0.447 62 Q C -0.369 175.777 176.000 0.242 0.000 0.743 62 Q CA 2.337 58.458 55.803 0.530 0.000 0.966 62 Q CB -0.169 28.846 28.738 0.462 0.000 1.221 62 Q HN 0.176 nan 8.270 nan 0.000 0.856 63 K N 0.413 120.910 120.400 0.163 0.000 2.447 63 K HA 0.110 4.430 4.320 -0.000 0.000 0.281 63 K C 0.585 177.232 176.600 0.079 0.000 1.031 63 K CA 1.104 57.451 56.287 0.099 0.000 1.019 63 K CB 0.432 32.970 32.500 0.064 0.000 0.918 63 K HN 0.787 nan 8.250 nan 0.000 0.476 64 G N 2.016 110.855 108.800 0.065 0.000 2.218 64 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 64 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 64 G C 0.386 175.314 174.900 0.047 0.000 0.994 64 G CA 0.301 45.431 45.100 0.049 0.000 0.637 64 G HN 0.668 nan 8.290 nan 0.000 0.505 65 T N -0.181 114.408 114.554 0.057 0.000 2.929 65 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 65 T C 1.886 176.606 174.700 0.033 0.000 1.014 65 T CA 0.698 62.826 62.100 0.046 0.000 1.051 65 T CB 1.065 69.966 68.868 0.056 0.000 1.028 65 T HN 0.986 nan 8.240 nan 0.000 0.485 66 G N 3.362 112.175 108.800 0.021 0.000 2.491 66 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 66 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 66 G C 0.737 175.641 174.900 0.007 0.000 1.180 66 G CA 1.177 46.284 45.100 0.011 0.000 0.774 66 G HN 0.966 nan 8.290 nan 0.000 0.562 67 R N 0.264 120.765 120.500 0.001 0.000 2.861 67 R HA 0.472 4.812 4.340 -0.000 0.000 0.268 67 R C -0.309 175.987 176.300 -0.008 0.000 1.027 67 R CA 0.472 56.566 56.100 -0.011 0.000 1.163 67 R CB 0.334 30.622 30.300 -0.020 0.000 1.060 67 R HN 0.214 nan 8.270 nan 0.000 0.483 68 A N 1.937 124.745 122.820 -0.019 0.000 2.277 68 A HA 0.566 4.886 4.320 -0.000 0.000 0.318 68 A C 0.105 177.641 177.584 -0.079 0.000 1.339 68 A CA -0.605 51.422 52.037 -0.017 0.000 0.875 68 A CB 0.437 19.438 19.000 0.002 0.000 1.158 68 A HN 0.841 nan 8.150 nan 0.000 0.514 69 R N 0.904 121.333 120.500 -0.118 0.000 2.337 69 R HA -0.285 4.055 4.340 -0.000 0.000 0.112 69 R C 1.082 176.794 176.300 -0.980 0.000 0.919 69 R CA 3.146 59.028 56.100 -0.363 0.000 1.731 69 R CB -1.786 28.433 30.300 -0.135 0.000 0.491 69 R HN 2.067 nan 8.270 nan 0.000 0.693 70 S N -1.422 113.922 115.700 -0.593 0.000 3.149 70 S HA -0.151 4.319 4.470 -0.000 0.000 0.276 70 S C 1.263 175.404 174.600 -0.766 0.000 1.312 70 S CA 1.569 59.443 58.200 -0.543 0.000 0.994 70 S CB -1.810 61.103 63.200 -0.478 0.000 1.217 70 S HN 1.424 nan 8.310 nan 0.000 0.681 71 G N 1.428 109.851 108.800 -0.628 0.000 3.903 71 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 71 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 71 G C 0.445 175.227 174.900 -0.197 0.000 0.882 71 G CA 1.270 46.250 45.100 -0.200 0.000 0.749 71 G HN 1.844 nan 8.290 nan 0.000 1.415 72 S N -1.371 114.129 115.700 -0.334 0.000 2.521 72 S HA 0.499 4.969 4.470 -0.000 0.000 0.295 72 S C 0.659 174.888 174.600 -0.620 0.000 1.098 72 S CA -0.337 57.671 58.200 -0.320 0.000 0.999 72 S CB 1.544 64.629 63.200 -0.191 0.000 1.034 72 S HN 0.688 nan 8.310 nan 0.000 0.483 73 I N 3.964 124.241 120.570 -0.489 0.000 3.492 73 I HA 0.075 4.245 4.170 -0.000 0.000 0.305 73 I C 0.777 176.543 176.117 -0.585 0.000 1.256 73 I CA 0.931 61.869 61.300 -0.604 0.000 1.244 73 I CB -0.354 37.603 38.000 -0.072 0.000 1.001 73 I HN 0.611 nan 8.210 nan 0.000 0.536 74 K N -0.045 120.044 120.400 -0.519 0.000 2.438 74 K HA 0.136 4.456 4.320 -0.000 0.000 0.206 74 K C 0.731 177.175 176.600 -0.260 0.000 1.081 74 K CA 0.006 56.127 56.287 -0.276 0.000 1.053 74 K CB 0.553 32.964 32.500 -0.148 0.000 0.908 74 K HN 0.331 nan 8.250 nan 0.000 0.556 75 S N 1.780 117.222 115.700 -0.430 0.000 2.558 75 S HA 0.071 4.541 4.470 -0.000 0.000 0.288 75 S C -1.874 172.694 174.600 -0.053 0.000 1.318 75 S CA -0.951 57.101 58.200 -0.248 0.000 1.056 75 S CB 0.725 63.746 63.200 -0.299 0.000 0.853 75 S HN -0.123 nan 8.310 nan 0.000 0.505 76 P HA -0.029 nan 4.420 nan 0.000 0.223 76 P C 0.684 178.037 177.300 0.089 0.000 1.144 76 P CA 0.943 64.052 63.100 0.015 0.000 0.783 76 P CB -0.208 31.459 31.700 -0.054 0.000 0.771 77 I N -3.825 116.826 120.570 0.134 0.000 3.686 77 I HA 0.033 4.203 4.170 -0.000 0.000 0.308 77 I C 0.946 177.265 176.117 0.336 0.000 1.254 77 I CA 0.047 61.459 61.300 0.186 0.000 1.175 77 I CB -0.545 37.557 38.000 0.171 0.000 1.009 77 I HN 0.052 nan 8.210 nan 0.000 0.459 78 W N 1.527 122.802 121.300 -0.042 0.000 2.758 78 W HA 0.380 5.040 4.660 -0.000 0.000 0.355 78 W C 0.929 177.429 176.519 -0.032 0.000 1.223 78 W CA -0.849 56.471 57.345 -0.042 0.000 1.182 78 W CB 1.784 31.217 29.460 -0.045 0.000 1.464 78 W HN -0.054 nan 8.180 nan 0.000 0.630 79 R N -0.208 120.267 120.500 -0.041 0.000 2.502 79 R HA 0.106 4.446 4.340 -0.000 0.000 0.188 79 R C 0.493 176.875 176.300 0.137 0.000 1.063 79 R CA 0.458 56.559 56.100 0.003 0.000 1.174 79 R CB -0.240 30.005 30.300 -0.091 0.000 1.531 79 R HN 0.519 nan 8.270 nan 0.000 0.525 80 S N -0.368 115.386 115.700 0.090 0.000 3.427 80 S HA -0.193 4.277 4.470 -0.000 0.000 0.373 80 S C 0.177 174.858 174.600 0.135 0.000 0.973 80 S CA 0.896 59.169 58.200 0.121 0.000 1.218 80 S CB -1.986 61.316 63.200 0.169 0.000 0.912 80 S HN 1.113 nan 8.310 nan 0.000 0.483 81 G N -1.014 107.845 108.800 0.099 0.000 2.756 81 G HA2 0.417 4.377 3.960 -0.000 0.000 0.678 81 G HA3 0.417 4.377 3.960 -0.000 0.000 0.678 81 G C 0.301 175.244 174.900 0.071 0.000 1.349 81 G CA 0.157 45.297 45.100 0.068 0.000 0.847 81 G HN 2.126 nan 8.290 nan 0.000 0.548 82 G N -1.954 106.860 108.800 0.024 0.000 2.867 82 G HA2 0.340 4.300 3.960 -0.000 0.000 0.182 82 G HA3 0.340 4.300 3.960 -0.000 0.000 0.182 82 G C -0.244 174.647 174.900 -0.015 0.000 1.029 82 G CA 0.311 45.408 45.100 -0.004 0.000 1.093 82 G HN 1.780 nan 8.290 nan 0.000 0.585 83 V N 1.607 121.506 119.914 -0.025 0.000 2.461 83 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 83 V C 1.877 177.911 176.094 -0.101 0.000 1.047 83 V CA 0.746 63.028 62.300 -0.029 0.000 0.955 83 V CB 1.108 32.931 31.823 -0.000 0.000 0.988 83 V HN 0.692 nan 8.190 nan 0.000 0.471 84 T N 4.073 118.531 114.554 -0.160 0.000 2.668 84 T HA -0.068 4.282 4.350 -0.000 0.000 0.262 84 T C 0.639 174.940 174.700 -0.665 0.000 1.045 84 T CA 1.695 63.511 62.100 -0.474 0.000 1.152 84 T CB -0.217 68.292 68.868 -0.598 0.000 0.864 84 T HN 0.497 nan 8.240 nan 0.000 0.419 85 F N 1.656 121.612 119.950 0.009 0.000 2.893 85 F HA 0.644 5.171 4.527 0.000 0.000 0.340 85 F C 0.747 176.551 175.800 0.007 0.000 1.300 85 F CA -1.527 56.477 58.000 0.006 0.000 1.227 85 F CB -0.475 38.529 39.000 0.007 0.000 1.044 85 F HN 0.086 nan 8.300 nan 0.000 0.512 86 A N 1.448 124.321 122.820 0.088 0.000 2.547 86 A HA 0.280 4.600 4.320 -0.000 0.000 0.269 86 A C 0.864 178.494 177.584 0.077 0.000 1.041 86 A CA 0.433 52.510 52.037 0.067 0.000 0.855 86 A CB -0.671 18.345 19.000 0.027 0.000 0.934 86 A HN 0.595 nan 8.150 nan 0.000 0.521 87 A N 5.444 128.309 122.820 0.075 0.000 2.409 87 A HA 0.488 4.808 4.320 -0.000 0.000 0.267 87 A C 0.980 178.586 177.584 0.036 0.000 1.127 87 A CA -0.565 51.505 52.037 0.055 0.000 0.795 87 A CB 0.176 19.205 19.000 0.049 0.000 1.061 87 A HN 0.867 nan 8.150 nan 0.000 0.502 88 R N 2.115 122.629 120.500 0.025 0.000 2.828 88 R HA 0.267 4.607 4.340 -0.000 0.000 0.270 88 R C -2.419 173.886 176.300 0.009 0.000 1.244 88 R CA -1.722 54.388 56.100 0.015 0.000 1.143 88 R CB -1.359 28.946 30.300 0.009 0.000 1.128 88 R HN 0.391 nan 8.270 nan 0.000 0.587 89 P HA -0.078 nan 4.420 nan 0.000 0.268 89 P C -0.537 176.750 177.300 -0.021 0.000 1.189 89 P CA 0.571 63.675 63.100 0.005 0.000 0.771 89 P CB 0.398 32.099 31.700 0.003 0.000 0.822 90 Q N 1.533 121.318 119.800 -0.025 0.000 2.377 90 Q HA 0.512 4.852 4.340 -0.000 0.000 0.271 90 Q C -1.583 174.286 176.000 -0.219 0.000 1.077 90 Q CA -0.442 55.270 55.803 -0.151 0.000 0.820 90 Q CB 1.413 30.068 28.738 -0.139 0.000 1.347 90 Q HN 0.262 nan 8.270 nan 0.000 0.444 91 D N 0.981 121.141 120.400 -0.400 0.000 2.476 91 D HA 0.248 4.888 4.640 -0.000 0.000 0.251 91 D C -0.934 175.185 176.300 -0.301 0.000 1.291 91 D CA -0.312 53.550 54.000 -0.229 0.000 0.939 91 D CB 0.414 41.154 40.800 -0.101 0.000 1.221 91 D HN 0.671 nan 8.370 nan 0.000 0.567 92 H N 0.709 119.777 119.070 -0.004 0.000 2.505 92 H HA 0.346 4.902 4.556 -0.000 0.000 0.289 92 H C 0.079 175.402 175.328 -0.009 0.000 1.052 92 H CA -0.427 55.619 56.048 -0.003 0.000 1.156 92 H CB 0.279 30.043 29.762 0.003 0.000 1.507 92 H HN 0.096 nan 8.280 nan 0.000 0.548 93 S N 2.932 118.677 115.700 0.076 0.000 2.457 93 S HA 0.026 4.496 4.470 -0.000 0.000 0.294 93 S C 0.434 175.042 174.600 0.014 0.000 1.201 93 S CA -0.424 57.794 58.200 0.030 0.000 1.112 93 S CB 0.334 63.535 63.200 0.002 0.000 1.018 93 S HN 0.339 nan 8.310 nan 0.000 0.511 94 Q N 2.429 122.238 119.800 0.015 0.000 2.354 94 Q HA 0.115 4.455 4.340 -0.000 0.000 0.244 94 Q C 1.404 177.401 176.000 -0.004 0.000 0.969 94 Q CA -0.225 55.584 55.803 0.010 0.000 0.885 94 Q CB 0.629 29.378 28.738 0.018 0.000 1.241 94 Q HN 0.701 nan 8.270 nan 0.000 0.461 95 K N 0.805 121.204 120.400 -0.002 0.000 2.097 95 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 95 K C -0.002 176.593 176.600 -0.008 0.000 1.049 95 K CA 0.799 57.082 56.287 -0.008 0.000 0.933 95 K CB 0.047 32.545 32.500 -0.003 0.000 0.717 95 K HN 0.399 nan 8.250 nan 0.000 0.442 96 V N 2.453 122.372 119.914 0.009 0.000 5.791 96 V HA -0.226 3.894 4.120 -0.000 0.000 0.241 96 V C -0.396 175.714 176.094 0.026 0.000 0.700 96 V CA 0.728 63.046 62.300 0.030 0.000 0.848 96 V CB -2.047 29.796 31.823 0.034 0.000 0.947 96 V HN 0.665 nan 8.190 nan 0.000 0.423 97 N N 4.141 122.860 118.700 0.032 0.000 2.394 97 N HA -0.088 4.652 4.740 -0.000 0.000 0.282 97 N C 0.503 176.040 175.510 0.045 0.000 1.351 97 N CA 0.545 53.612 53.050 0.028 0.000 0.936 97 N CB 0.347 38.851 38.487 0.028 0.000 1.274 97 N HN 0.845 nan 8.380 nan 0.000 0.489 98 K N 3.864 124.276 120.400 0.021 0.000 2.160 98 K HA -0.082 4.238 4.320 -0.000 0.000 0.263 98 K C 0.404 177.037 176.600 0.054 0.000 1.120 98 K CA 0.558 56.858 56.287 0.022 0.000 1.115 98 K CB -0.064 32.419 32.500 -0.028 0.000 0.971 98 K HN 0.781 nan 8.250 nan 0.000 0.400 99 K N 2.773 123.237 120.400 0.105 0.000 1.882 99 K HA -0.054 4.266 4.320 -0.000 0.000 0.100 99 K C 0.527 177.176 176.600 0.082 0.000 2.104 99 K CA 0.288 56.628 56.287 0.088 0.000 0.938 99 K CB -0.646 31.883 32.500 0.050 0.000 2.500 99 K HN 0.554 nan 8.250 nan 0.000 0.492 100 M N 0.274 119.929 119.600 0.092 0.000 2.382 100 M HA 0.131 4.611 4.480 -0.000 0.000 0.247 100 M C 1.357 177.716 176.300 0.097 0.000 1.104 100 M CA 0.237 55.579 55.300 0.070 0.000 1.030 100 M CB 0.156 32.788 32.600 0.053 0.000 1.424 100 M HN 0.275 nan 8.290 nan 0.000 0.486 101 Y N 1.222 121.529 120.300 0.012 0.000 2.286 101 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 101 Y C 2.171 178.080 175.900 0.015 0.000 1.124 101 Y CA 1.448 59.560 58.100 0.021 0.000 1.178 101 Y CB 0.103 38.577 38.460 0.023 0.000 1.010 101 Y HN -0.019 nan 8.280 nan 0.000 0.536 102 R N 0.073 120.631 120.500 0.097 0.000 2.052 102 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 102 R C 2.633 178.879 176.300 -0.090 0.000 1.145 102 R CA 1.142 57.218 56.100 -0.040 0.000 0.952 102 R CB -1.083 29.284 30.300 0.112 0.000 0.847 102 R HN 0.464 nan 8.270 nan 0.000 0.431 103 G N 0.389 109.175 108.800 -0.024 0.000 2.516 103 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 103 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 103 G C 1.302 176.170 174.900 -0.053 0.000 1.107 103 G CA 1.007 46.089 45.100 -0.030 0.000 0.747 103 G HN 0.437 nan 8.290 nan 0.000 0.567 104 A N -0.167 122.604 122.820 -0.082 0.000 2.014 104 A HA 0.375 4.695 4.320 -0.000 0.000 0.210 104 A C 2.105 179.605 177.584 -0.140 0.000 1.188 104 A CA 0.332 52.318 52.037 -0.086 0.000 0.731 104 A CB -0.208 18.753 19.000 -0.065 0.000 0.858 104 A HN 0.276 nan 8.150 nan 0.000 0.464 105 L N 0.150 121.216 121.223 -0.262 0.000 2.265 105 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 105 L C 1.888 178.629 176.870 -0.215 0.000 1.117 105 L CA 1.858 56.517 54.840 -0.303 0.000 0.782 105 L CB -0.669 41.112 42.059 -0.463 0.000 0.914 105 L HN 0.436 nan 8.230 nan 0.000 0.441 106 K N -0.937 119.353 120.400 -0.183 0.000 2.007 106 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 106 K C 2.126 178.640 176.600 -0.142 0.000 1.047 106 K CA 1.515 57.681 56.287 -0.201 0.000 0.937 106 K CB -0.117 32.294 32.500 -0.148 0.000 0.718 106 K HN 0.163 nan 8.250 nan 0.000 0.438 107 S N 1.404 117.084 115.700 -0.034 0.000 2.382 107 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 107 S C 1.763 176.438 174.600 0.125 0.000 1.027 107 S CA 0.697 58.955 58.200 0.097 0.000 0.991 107 S CB -0.150 63.169 63.200 0.198 0.000 0.823 107 S HN 0.233 nan 8.310 nan 0.000 0.469 108 I N 1.003 121.624 120.570 0.084 0.000 3.010 108 I HA -0.043 4.127 4.170 -0.000 0.000 0.271 108 I C 1.481 177.578 176.117 -0.033 0.000 1.293 108 I CA 0.966 62.305 61.300 0.066 0.000 1.452 108 I CB -0.304 37.709 38.000 0.021 0.000 1.082 108 I HN 0.237 nan 8.210 nan 0.000 0.484 109 L N -0.928 120.241 121.223 -0.090 0.000 2.433 109 L HA 0.128 4.468 4.340 -0.000 0.000 0.200 109 L C 2.459 179.274 176.870 -0.093 0.000 1.059 109 L CA 1.140 55.899 54.840 -0.135 0.000 0.835 109 L CB -0.371 41.506 42.059 -0.304 0.000 1.076 109 L HN -0.057 nan 8.230 nan 0.000 0.481 110 S N -0.129 115.493 115.700 -0.130 0.000 2.348 110 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 110 S C 1.761 176.359 174.600 -0.003 0.000 1.033 110 S CA 1.363 59.563 58.200 -0.000 0.000 1.010 110 S CB -0.312 62.882 63.200 -0.010 0.000 0.891 110 S HN 0.433 nan 8.310 nan 0.000 0.442 111 E N 1.232 121.370 120.200 -0.104 0.000 2.209 111 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 111 E C 1.805 178.306 176.600 -0.165 0.000 0.993 111 E CA 0.477 56.736 56.400 -0.234 0.000 0.819 111 E CB -0.305 29.010 29.700 -0.642 0.000 0.745 111 E HN 0.318 nan 8.360 nan 0.000 0.477 112 L N 0.654 121.818 121.223 -0.099 0.000 2.456 112 L HA -0.058 4.282 4.340 -0.000 0.000 0.224 112 L C 2.054 178.930 176.870 0.011 0.000 1.148 112 L CA 0.889 55.703 54.840 -0.043 0.000 0.825 112 L CB -0.281 41.769 42.059 -0.016 0.000 0.937 112 L HN 0.032 nan 8.230 nan 0.000 0.450 113 V N -1.062 118.881 119.914 0.048 0.000 3.621 113 V HA 0.017 4.137 4.120 -0.000 0.000 0.263 113 V C 2.410 178.510 176.094 0.010 0.000 1.272 113 V CA 0.359 62.696 62.300 0.061 0.000 1.080 113 V CB 0.136 32.051 31.823 0.153 0.000 0.816 113 V HN 0.370 nan 8.190 nan 0.000 0.451 114 R N -0.420 120.071 120.500 -0.015 0.000 2.062 114 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 114 R C 1.446 177.719 176.300 -0.045 0.000 1.128 114 R CA 0.859 56.938 56.100 -0.034 0.000 0.960 114 R CB -0.144 30.122 30.300 -0.057 0.000 0.855 114 R HN 0.352 nan 8.270 nan 0.000 0.432 115 Q N 1.912 121.674 119.800 -0.063 0.000 2.292 115 Q HA -0.043 4.297 4.340 -0.000 0.000 0.235 115 Q C -0.635 175.343 176.000 -0.037 0.000 0.910 115 Q CA 0.376 56.146 55.803 -0.054 0.000 0.952 115 Q CB -0.410 28.286 28.738 -0.070 0.000 1.089 115 Q HN 0.397 nan 8.270 nan 0.000 0.431 116 D N -0.775 119.606 120.400 -0.031 0.000 2.764 116 D HA -0.261 4.379 4.640 -0.000 0.000 0.225 116 D C 0.319 176.604 176.300 -0.025 0.000 1.190 116 D CA 0.743 54.727 54.000 -0.027 0.000 0.612 116 D CB -1.009 39.774 40.800 -0.029 0.000 1.024 116 D HN 0.250 nan 8.370 nan 0.000 0.411 117 R N -1.142 119.345 120.500 -0.020 0.000 2.427 117 R HA 0.355 4.695 4.340 -0.000 0.000 0.262 117 R C -0.064 176.232 176.300 -0.008 0.000 0.943 117 R CA -0.499 55.593 56.100 -0.013 0.000 1.081 117 R CB 0.276 30.569 30.300 -0.012 0.000 1.166 117 R HN 0.241 nan 8.270 nan 0.000 0.534 118 L N 1.988 123.205 121.223 -0.009 0.000 2.324 118 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 118 L C -0.535 176.315 176.870 -0.034 0.000 1.012 118 L CA -0.647 54.189 54.840 -0.006 0.000 0.859 118 L CB 1.326 43.404 42.059 0.031 0.000 1.224 118 L HN 0.080 nan 8.230 nan 0.000 0.429 119 I N 3.591 124.132 120.570 -0.049 0.000 2.287 119 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 119 I C -0.390 175.671 176.117 -0.094 0.000 1.069 119 I CA -0.636 60.617 61.300 -0.079 0.000 1.237 119 I CB 1.337 39.277 38.000 -0.099 0.000 1.418 119 I HN 0.355 nan 8.210 nan 0.000 0.481 120 V N 8.187 128.048 119.914 -0.087 0.000 2.546 120 V HA 0.586 4.706 4.120 -0.000 0.000 0.284 120 V C 0.023 176.061 176.094 -0.093 0.000 1.050 120 V CA -0.075 62.177 62.300 -0.081 0.000 0.981 120 V CB 1.608 33.382 31.823 -0.082 0.000 0.990 120 V HN 0.679 nan 8.190 nan 0.000 0.474 121 V N 3.574 123.441 119.914 -0.078 0.000 2.612 121 V HA 0.548 4.668 4.120 -0.000 0.000 0.301 121 V C -0.234 175.863 176.094 0.005 0.000 1.059 121 V CA -0.771 61.486 62.300 -0.071 0.000 0.886 121 V CB 1.559 33.273 31.823 -0.182 0.000 1.007 121 V HN 1.007 nan 8.190 nan 0.000 0.426 122 E N 5.165 125.370 120.200 0.010 0.000 2.168 122 E HA 0.130 4.480 4.350 -0.000 0.000 0.254 122 E C 0.003 176.645 176.600 0.069 0.000 1.228 122 E CA 0.228 56.647 56.400 0.031 0.000 0.956 122 E CB -0.010 29.700 29.700 0.016 0.000 1.031 122 E HN 0.892 nan 8.360 nan 0.000 0.441 123 K N 3.822 124.276 120.400 0.090 0.000 6.004 123 K HA -0.206 4.114 4.320 -0.000 0.000 0.832 123 K C -2.097 174.624 176.600 0.201 0.000 1.898 123 K CA 0.527 56.878 56.287 0.106 0.000 1.619 123 K CB -0.939 31.602 32.500 0.067 0.000 2.304 123 K HN 0.579 nan 8.250 nan 0.000 0.279 124 F N 4.296 124.248 119.950 0.003 0.000 3.395 124 F HA 0.393 4.920 4.527 -0.000 0.000 0.382 124 F C -0.521 175.282 175.800 0.006 0.000 1.264 124 F CA -0.122 57.880 58.000 0.003 0.000 1.277 124 F CB 1.289 40.289 39.000 -0.001 0.000 1.780 124 F HN 0.373 nan 8.300 nan 0.000 0.691 125 S N 2.337 117.801 115.700 -0.394 0.000 4.302 125 S HA 0.876 5.346 4.470 -0.000 0.000 0.218 125 S C -0.977 173.338 174.600 -0.476 0.000 1.068 125 S CA -0.328 57.665 58.200 -0.344 0.000 1.744 125 S CB 1.579 64.697 63.200 -0.138 0.000 0.931 125 S HN 0.515 nan 8.310 nan 0.000 0.734 126 V N 0.396 120.158 119.914 -0.254 0.000 3.276 126 V HA 0.224 4.344 4.120 -0.000 0.000 0.288 126 V C -0.836 175.193 176.094 -0.108 0.000 1.727 126 V CA -0.673 61.503 62.300 -0.207 0.000 1.022 126 V CB 1.505 33.204 31.823 -0.208 0.000 1.162 126 V HN 0.910 nan 8.190 nan 0.000 0.483 127 E N 2.155 122.306 120.200 -0.081 0.000 3.840 127 E HA 0.443 4.793 4.350 -0.000 0.000 0.562 127 E C 0.323 176.904 176.600 -0.031 0.000 0.276 127 E CA 0.571 56.942 56.400 -0.048 0.000 3.476 127 E CB -0.193 29.484 29.700 -0.038 0.000 2.293 127 E HN 1.128 nan 8.360 nan 0.000 0.336 128 A N 0.342 123.150 122.820 -0.020 0.000 2.312 128 A HA 0.530 4.850 4.320 -0.000 0.000 0.310 128 A C -2.430 175.152 177.584 -0.004 0.000 1.139 128 A CA -1.848 50.184 52.037 -0.008 0.000 0.886 128 A CB 0.107 19.103 19.000 -0.006 0.000 1.350 128 A HN 0.225 nan 8.150 nan 0.000 0.479 129 P HA 0.013 nan 4.420 nan 0.000 0.249 129 P C -1.024 176.276 177.300 -0.000 0.000 1.140 129 P CA 1.067 64.171 63.100 0.008 0.000 0.803 129 P CB -0.056 31.651 31.700 0.012 0.000 0.745 130 K N 1.922 122.319 120.400 -0.004 0.000 2.793 130 K HA 0.151 4.471 4.320 -0.000 0.000 0.269 130 K C 0.017 176.609 176.600 -0.012 0.000 1.124 130 K CA -0.203 56.079 56.287 -0.009 0.000 1.074 130 K CB 0.741 33.234 32.500 -0.012 0.000 1.322 130 K HN 0.273 nan 8.250 nan 0.000 0.532 131 T N -1.286 113.259 114.554 -0.015 0.000 3.327 131 T HA 0.214 4.564 4.350 -0.000 0.000 0.241 131 T C 0.705 175.390 174.700 -0.026 0.000 0.907 131 T CA -0.072 62.014 62.100 -0.023 0.000 0.931 131 T CB -0.012 68.837 68.868 -0.031 0.000 1.112 131 T HN 0.604 nan 8.240 nan 0.000 0.589 132 K N -0.247 120.143 120.400 -0.017 0.000 2.473 132 K HA 0.206 4.526 4.320 -0.000 0.000 0.183 132 K C 0.889 177.485 176.600 -0.007 0.000 1.854 132 K CA -0.054 56.224 56.287 -0.014 0.000 1.084 132 K CB -0.119 32.373 32.500 -0.014 0.000 1.684 132 K HN 0.336 nan 8.250 nan 0.000 0.565 133 L N 1.324 122.543 121.223 -0.008 0.000 2.056 133 L HA 0.109 4.449 4.340 -0.000 0.000 0.202 133 L C 1.973 178.841 176.870 -0.004 0.000 1.086 133 L CA 0.812 55.648 54.840 -0.006 0.000 0.758 133 L CB -0.215 41.839 42.059 -0.009 0.000 0.912 133 L HN 0.259 nan 8.230 nan 0.000 0.446 134 L N 0.566 121.783 121.223 -0.009 0.000 2.450 134 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 134 L C 2.096 178.971 176.870 0.008 0.000 1.149 134 L CA 1.642 56.477 54.840 -0.008 0.000 0.816 134 L CB -0.816 41.230 42.059 -0.021 0.000 0.932 134 L HN 0.352 nan 8.230 nan 0.000 0.449 135 A N -0.993 121.829 122.820 0.003 0.000 1.831 135 A HA -0.089 4.231 4.320 -0.000 0.000 0.213 135 A C 1.818 179.412 177.584 0.017 0.000 1.223 135 A CA 0.866 52.907 52.037 0.008 0.000 0.604 135 A CB -0.540 18.456 19.000 -0.006 0.000 0.878 135 A HN 0.474 nan 8.150 nan 0.000 0.450 136 Q N -0.384 119.423 119.800 0.011 0.000 2.547 136 Q HA -0.033 4.307 4.340 -0.000 0.000 0.217 136 Q C 1.017 177.031 176.000 0.023 0.000 0.978 136 Q CA 0.926 56.739 55.803 0.016 0.000 0.962 136 Q CB -0.057 28.687 28.738 0.010 0.000 0.990 136 Q HN 0.563 nan 8.270 nan 0.000 0.538 137 K N -0.056 120.362 120.400 0.029 0.000 2.352 137 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 137 K C 1.480 178.127 176.600 0.077 0.000 1.038 137 K CA 0.271 56.583 56.287 0.042 0.000 1.023 137 K CB 0.431 32.946 32.500 0.024 0.000 0.840 137 K HN 0.134 nan 8.250 nan 0.000 0.519 138 L N 0.295 121.562 121.223 0.073 0.000 2.408 138 L HA 0.098 4.438 4.340 -0.000 0.000 0.215 138 L C 1.593 178.499 176.870 0.060 0.000 1.081 138 L CA 0.389 55.284 54.840 0.092 0.000 0.840 138 L CB -0.170 41.941 42.059 0.086 0.000 1.002 138 L HN 0.058 nan 8.230 nan 0.000 0.468 139 K N -0.635 119.791 120.400 0.043 0.000 2.574 139 K HA -0.079 4.241 4.320 -0.000 0.000 0.193 139 K C 0.731 177.348 176.600 0.029 0.000 1.035 139 K CA 0.914 57.219 56.287 0.030 0.000 0.982 139 K CB -0.112 32.402 32.500 0.023 0.000 0.795 139 K HN 0.132 nan 8.250 nan 0.000 0.491 140 D N 1.396 121.820 120.400 0.040 0.000 2.123 140 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 140 D C 1.487 177.807 176.300 0.033 0.000 0.976 140 D CA 1.286 55.310 54.000 0.039 0.000 0.831 140 D CB -0.037 40.796 40.800 0.054 0.000 0.974 140 D HN 0.247 nan 8.370 nan 0.000 0.469 141 M N -0.245 119.377 119.600 0.036 0.000 2.619 141 M HA 0.221 4.701 4.480 -0.000 0.000 0.251 141 M C 0.804 177.100 176.300 -0.007 0.000 1.106 141 M CA 0.369 55.669 55.300 0.000 0.000 1.086 141 M CB 0.197 32.775 32.600 -0.037 0.000 1.465 141 M HN 0.045 nan 8.290 nan 0.000 0.506 142 A N -0.341 122.484 122.820 0.009 0.000 2.996 142 A HA -0.136 4.184 4.320 -0.000 0.000 0.257 142 A C -0.362 177.225 177.584 0.005 0.000 1.394 142 A CA 0.053 52.093 52.037 0.006 0.000 0.820 142 A CB -2.407 16.592 19.000 -0.001 0.000 1.054 142 A HN 0.308 nan 8.150 nan 0.000 0.619 143 L N 0.544 121.774 121.223 0.012 0.000 2.309 143 L HA 0.701 5.041 4.340 -0.000 0.000 0.282 143 L C 0.647 177.535 176.870 0.030 0.000 1.036 143 L CA 0.504 55.353 54.840 0.015 0.000 0.806 143 L CB 1.469 43.535 42.059 0.011 0.000 1.220 143 L HN 0.638 nan 8.230 nan 0.000 0.429 144 E N 0.340 120.560 120.200 0.032 0.000 2.450 144 E HA 0.360 4.710 4.350 -0.000 0.000 0.248 144 E C -0.950 175.688 176.600 0.065 0.000 0.930 144 E CA -0.820 55.604 56.400 0.041 0.000 0.854 144 E CB 0.537 30.251 29.700 0.023 0.000 1.355 144 E HN 0.400 nan 8.360 nan 0.000 0.402 145 D N -0.052 120.387 120.400 0.064 0.000 2.779 145 D HA -0.131 4.509 4.640 -0.000 0.000 0.223 145 D C -0.733 175.721 176.300 0.258 0.000 1.227 145 D CA 0.541 54.603 54.000 0.104 0.000 0.653 145 D CB -1.071 39.756 40.800 0.046 0.000 0.973 145 D HN 0.251 nan 8.370 nan 0.000 0.402 146 V N 1.258 121.316 119.914 0.240 0.000 2.732 146 V HA 0.154 4.274 4.120 -0.000 0.000 0.297 146 V C 1.261 177.445 176.094 0.151 0.000 1.060 146 V CA -0.547 61.858 62.300 0.175 0.000 1.038 146 V CB 2.144 34.029 31.823 0.104 0.000 1.003 146 V HN 0.214 nan 8.190 nan 0.000 0.481 147 L N 3.859 125.057 121.223 -0.041 0.000 2.738 147 L HA 0.487 4.827 4.340 -0.000 0.000 0.178 147 L C 0.046 176.807 176.870 -0.181 0.000 1.281 147 L CA 0.730 55.393 54.840 -0.296 0.000 0.864 147 L CB 0.378 42.250 42.059 -0.312 0.000 1.224 147 L HN 0.558 nan 8.230 nan 0.000 0.520 148 I N 1.421 121.935 120.570 -0.093 0.000 6.554 148 I HA -0.127 4.043 4.170 -0.000 0.000 0.127 148 I C -0.568 175.526 176.117 -0.038 0.000 1.827 148 I CA 0.418 61.696 61.300 -0.037 0.000 2.037 148 I CB -1.020 36.950 38.000 -0.051 0.000 3.507 148 I HN 0.376 nan 8.210 nan 0.000 0.169 149 I N 7.199 127.772 120.570 0.005 0.000 2.560 149 I HA 0.419 4.589 4.170 -0.000 0.000 0.278 149 I C 0.710 176.857 176.117 0.050 0.000 1.089 149 I CA 0.112 61.423 61.300 0.018 0.000 1.086 149 I CB 1.281 39.282 38.000 0.003 0.000 1.202 149 I HN 0.711 nan 8.210 nan 0.000 0.471 150 T N 2.299 116.890 114.554 0.062 0.000 3.753 150 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 150 T C 1.040 175.777 174.700 0.062 0.000 1.202 150 T CA 0.446 62.589 62.100 0.071 0.000 0.945 150 T CB 0.532 69.442 68.868 0.071 0.000 2.279 150 T HN 0.527 nan 8.240 nan 0.000 0.509 151 G N -1.425 107.410 108.800 0.057 0.000 2.759 151 G HA2 0.277 4.237 3.960 -0.000 0.000 0.197 151 G HA3 0.277 4.237 3.960 -0.000 0.000 0.197 151 G C 1.033 175.960 174.900 0.046 0.000 1.067 151 G CA 0.510 45.640 45.100 0.049 0.000 0.742 151 G HN 0.715 nan 8.290 nan 0.000 0.651 152 E N -0.802 119.426 120.200 0.046 0.000 2.617 152 E HA 0.197 4.547 4.350 -0.000 0.000 0.208 152 E C 0.157 176.790 176.600 0.054 0.000 0.888 152 E CA -0.312 56.113 56.400 0.041 0.000 1.485 152 E CB 1.057 30.772 29.700 0.025 0.000 1.482 152 E HN 0.084 nan 8.360 nan 0.000 0.813 153 L N 3.828 125.091 121.223 0.067 0.000 3.121 153 L HA -0.169 4.171 4.340 -0.000 0.000 0.581 153 L C -1.047 175.875 176.870 0.087 0.000 1.002 153 L CA 0.307 55.207 54.840 0.101 0.000 1.291 153 L CB -0.314 41.852 42.059 0.178 0.000 1.409 153 L HN 0.348 nan 8.230 nan 0.000 0.691 154 D N 3.240 123.677 120.400 0.062 0.000 2.449 154 D HA -0.040 4.600 4.640 -0.000 0.000 0.236 154 D C 0.597 176.936 176.300 0.064 0.000 1.149 154 D CA 0.017 54.040 54.000 0.039 0.000 0.878 154 D CB 0.678 41.492 40.800 0.023 0.000 1.198 154 D HN 0.593 nan 8.370 nan 0.000 0.446 155 E N 0.418 120.622 120.200 0.007 0.000 2.528 155 E HA -0.063 4.287 4.350 -0.000 0.000 0.237 155 E C -0.049 176.582 176.600 0.051 0.000 1.408 155 E CA -0.084 56.310 56.400 -0.010 0.000 1.571 155 E CB -0.212 29.430 29.700 -0.098 0.000 1.395 155 E HN 0.399 nan 8.360 nan 0.000 0.438 156 N N -0.435 118.314 118.700 0.081 0.000 2.909 156 N HA -0.038 4.702 4.740 -0.000 0.000 0.243 156 N C 1.504 177.058 175.510 0.074 0.000 1.018 156 N CA 0.589 53.675 53.050 0.059 0.000 1.068 156 N CB -0.104 38.397 38.487 0.025 0.000 1.651 156 N HN 0.279 nan 8.380 nan 0.000 0.509 157 L N -0.201 121.061 121.223 0.065 0.000 2.083 157 L HA 0.170 4.510 4.340 -0.000 0.000 0.209 157 L C 2.006 178.920 176.870 0.073 0.000 1.083 157 L CA 1.682 56.545 54.840 0.039 0.000 0.752 157 L CB -1.384 40.678 42.059 0.005 0.000 0.899 157 L HN 0.070 nan 8.230 nan 0.000 0.433 158 F N 0.229 120.173 119.950 -0.009 0.000 2.126 158 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 158 F C 2.144 177.945 175.800 0.001 0.000 1.096 158 F CA 1.680 59.679 58.000 -0.001 0.000 1.255 158 F CB -0.264 38.736 39.000 0.001 0.000 0.997 158 F HN 0.208 nan 8.300 nan 0.000 0.479 159 L N -0.532 120.844 121.223 0.255 0.000 2.456 159 L HA 0.151 4.491 4.340 -0.000 0.000 0.224 159 L C 1.083 178.000 176.870 0.077 0.000 1.148 159 L CA 0.921 55.855 54.840 0.157 0.000 0.825 159 L CB -1.315 40.802 42.059 0.098 0.000 0.937 159 L HN 0.112 nan 8.230 nan 0.000 0.450 160 A N -2.411 120.435 122.820 0.044 0.000 2.468 160 A HA 0.720 5.040 4.320 -0.000 0.000 0.277 160 A C 1.292 178.855 177.584 -0.036 0.000 1.203 160 A CA -0.032 52.006 52.037 0.002 0.000 0.932 160 A CB 0.565 19.562 19.000 -0.004 0.000 1.438 160 A HN 0.824 nan 8.150 nan 0.000 0.468 161 A N -1.602 121.194 122.820 -0.040 0.000 3.413 161 A HA -0.221 4.099 4.320 -0.000 0.000 0.268 161 A C 1.676 179.222 177.584 -0.063 0.000 1.128 161 A CA 1.996 54.000 52.037 -0.055 0.000 1.062 161 A CB -1.911 17.041 19.000 -0.081 0.000 1.121 161 A HN 0.791 nan 8.150 nan 0.000 0.895 162 R N -0.456 120.014 120.500 -0.050 0.000 2.060 162 R HA 0.039 4.379 4.340 -0.000 0.000 0.218 162 R C 1.642 177.928 176.300 -0.022 0.000 1.200 162 R CA 0.904 56.986 56.100 -0.030 0.000 0.935 162 R CB -0.546 29.755 30.300 0.002 0.000 0.814 162 R HN 0.694 nan 8.270 nan 0.000 0.460 163 N N 0.874 119.556 118.700 -0.030 0.000 2.659 163 N HA -0.118 4.622 4.740 -0.000 0.000 0.194 163 N C -0.193 175.222 175.510 -0.158 0.000 1.140 163 N CA 0.007 53.019 53.050 -0.064 0.000 0.936 163 N CB 0.058 38.512 38.487 -0.055 0.000 0.970 163 N HN 0.024 nan 8.380 nan 0.000 0.449 164 L N 1.284 122.438 121.223 -0.115 0.000 2.292 164 L HA 0.090 4.430 4.340 -0.000 0.000 0.284 164 L C 1.212 178.044 176.870 -0.062 0.000 1.065 164 L CA -0.005 54.749 54.840 -0.142 0.000 0.806 164 L CB 1.053 43.075 42.059 -0.062 0.000 1.175 164 L HN 0.133 nan 8.230 nan 0.000 0.431 165 H N 3.940 123.018 119.070 0.013 0.000 2.368 165 H HA -0.051 4.505 4.556 -0.000 0.000 0.303 165 H C 0.964 176.308 175.328 0.026 0.000 1.043 165 H CA 1.262 57.316 56.048 0.010 0.000 1.238 165 H CB 0.075 29.833 29.762 -0.006 0.000 1.417 165 H HN 0.332 nan 8.280 nan 0.000 0.548 166 K N 0.853 121.356 120.400 0.172 0.000 2.640 166 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 166 K C -0.164 176.556 176.600 0.200 0.000 1.036 166 K CA 0.108 56.456 56.287 0.101 0.000 0.962 166 K CB -0.409 32.125 32.500 0.056 0.000 0.791 166 K HN 0.022 nan 8.250 nan 0.000 0.491 167 V N -1.053 118.973 119.914 0.188 0.000 3.007 167 V HA 0.488 4.608 4.120 -0.000 0.000 0.311 167 V C -1.491 174.668 176.094 0.108 0.000 1.120 167 V CA -0.834 61.573 62.300 0.178 0.000 0.980 167 V CB 2.392 34.270 31.823 0.091 0.000 1.033 167 V HN 0.040 nan 8.190 nan 0.000 0.429 168 D N 1.603 122.019 120.400 0.027 0.000 2.732 168 D HA 0.654 5.294 4.640 -0.000 0.000 0.292 168 D C -1.307 174.879 176.300 -0.191 0.000 1.135 168 D CA 0.142 54.098 54.000 -0.074 0.000 1.071 168 D CB 2.567 43.345 40.800 -0.037 0.000 1.457 168 D HN 0.776 nan 8.370 nan 0.000 0.547 169 V N -0.149 119.561 119.914 -0.340 0.000 2.357 169 V HA 0.814 4.934 4.120 -0.000 0.000 0.281 169 V C -0.268 175.586 176.094 -0.400 0.000 1.015 169 V CA -0.582 61.414 62.300 -0.507 0.000 0.827 169 V CB 0.889 32.084 31.823 -1.047 0.000 1.018 169 V HN 0.447 nan 8.190 nan 0.000 0.432 170 R N 3.011 123.429 120.500 -0.138 0.000 2.987 170 R HA 0.888 5.228 4.340 -0.000 0.000 0.248 170 R C -1.036 175.302 176.300 0.064 0.000 1.264 170 R CA -0.260 55.853 56.100 0.022 0.000 1.026 170 R CB 1.967 32.261 30.300 -0.011 0.000 1.286 170 R HN 0.995 nan 8.270 nan 0.000 0.483 171 D N -1.296 119.157 120.400 0.089 0.000 3.057 171 D HA 0.431 5.071 4.640 -0.000 0.000 0.328 171 D C 0.248 176.588 176.300 0.066 0.000 1.317 171 D CA -0.415 53.633 54.000 0.079 0.000 0.973 171 D CB 0.096 40.958 40.800 0.104 0.000 1.424 171 D HN 0.375 nan 8.370 nan 0.000 0.569 172 A N -0.092 122.766 122.820 0.063 0.000 1.849 172 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 172 A C 1.520 179.143 177.584 0.065 0.000 1.225 172 A CA 2.538 54.611 52.037 0.060 0.000 0.653 172 A CB -1.990 17.043 19.000 0.055 0.000 0.844 172 A HN 0.971 nan 8.150 nan 0.000 0.453 173 T N -1.988 112.602 114.554 0.060 0.000 3.826 173 T HA 0.453 4.803 4.350 -0.000 0.000 0.239 173 T C 0.437 175.178 174.700 0.068 0.000 1.007 173 T CA 0.423 62.557 62.100 0.058 0.000 1.171 173 T CB -0.408 68.485 68.868 0.042 0.000 1.153 173 T HN 1.585 nan 8.240 nan 0.000 0.854 174 G N 1.685 110.534 108.800 0.082 0.000 4.495 174 G HA2 0.115 4.075 3.960 -0.000 0.000 0.223 174 G HA3 0.115 4.075 3.960 -0.000 0.000 0.223 174 G C -0.275 174.683 174.900 0.097 0.000 0.843 174 G CA -0.922 44.234 45.100 0.094 0.000 1.235 174 G HN 0.651 nan 8.290 nan 0.000 0.745 175 I N 2.338 122.972 120.570 0.107 0.000 2.494 175 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 175 I C -0.954 175.248 176.117 0.141 0.000 1.106 175 I CA -0.552 60.807 61.300 0.099 0.000 1.369 175 I CB 0.477 38.538 38.000 0.102 0.000 1.410 175 I HN 0.039 nan 8.210 nan 0.000 0.523 176 D N 9.963 130.411 120.400 0.080 0.000 2.453 176 D HA 0.250 4.890 4.640 -0.000 0.000 0.238 176 D C -1.898 174.354 176.300 -0.080 0.000 1.088 176 D CA -1.212 52.833 54.000 0.075 0.000 0.854 176 D CB 1.614 42.451 40.800 0.061 0.000 1.076 176 D HN 0.289 nan 8.370 nan 0.000 0.533 177 P HA -0.156 nan 4.420 nan 0.000 0.222 177 P C 1.546 178.725 177.300 -0.203 0.000 1.142 177 P CA 0.389 63.413 63.100 -0.128 0.000 0.788 177 P CB 0.554 32.214 31.700 -0.066 0.000 0.767 178 V N 0.121 119.807 119.914 -0.380 0.000 2.323 178 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 178 V C 2.258 178.303 176.094 -0.081 0.000 1.041 178 V CA 2.732 64.854 62.300 -0.296 0.000 1.025 178 V CB -1.057 30.506 31.823 -0.434 0.000 0.656 178 V HN 0.242 nan 8.190 nan 0.000 0.451 179 S N 0.612 116.265 115.700 -0.079 0.000 2.371 179 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 179 S C 1.979 176.571 174.600 -0.013 0.000 1.029 179 S CA 1.576 59.762 58.200 -0.022 0.000 0.978 179 S CB -0.870 62.128 63.200 -0.336 0.000 0.833 179 S HN 0.581 nan 8.310 nan 0.000 0.466 180 L N -0.122 121.052 121.223 -0.080 0.000 2.089 180 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 180 L C 2.298 179.185 176.870 0.029 0.000 1.079 180 L CA 1.383 56.194 54.840 -0.049 0.000 0.758 180 L CB -0.628 41.399 42.059 -0.053 0.000 0.891 180 L HN 0.319 nan 8.230 nan 0.000 0.433 181 I N -0.755 119.846 120.570 0.051 0.000 4.025 181 I HA 0.184 4.354 4.170 -0.000 0.000 0.336 181 I C 1.751 177.931 176.117 0.105 0.000 1.390 181 I CA 0.181 61.523 61.300 0.069 0.000 1.099 181 I CB 0.373 38.407 38.000 0.057 0.000 1.049 181 I HN 0.023 nan 8.210 nan 0.000 0.394 182 A N -0.310 122.630 122.820 0.199 0.000 2.267 182 A HA 0.375 4.695 4.320 -0.000 0.000 0.213 182 A C 0.234 177.936 177.584 0.196 0.000 1.192 182 A CA 0.376 52.539 52.037 0.210 0.000 0.851 182 A CB -0.191 18.971 19.000 0.270 0.000 0.881 182 A HN 0.206 nan 8.150 nan 0.000 0.494 183 F N -2.065 117.871 119.950 -0.023 0.000 2.631 183 F HA 0.421 4.948 4.527 -0.000 0.000 0.328 183 F C 0.911 176.701 175.800 -0.018 0.000 1.067 183 F CA -1.418 56.571 58.000 -0.018 0.000 0.969 183 F CB 1.106 40.095 39.000 -0.017 0.000 1.332 183 F HN -0.011 nan 8.300 nan 0.000 0.490 184 D N 0.025 120.516 120.400 0.152 0.000 2.355 184 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 184 D C -0.470 175.872 176.300 0.070 0.000 1.010 184 D CA 0.806 54.849 54.000 0.072 0.000 0.875 184 D CB 0.463 41.279 40.800 0.026 0.000 0.966 184 D HN 0.452 nan 8.370 nan 0.000 0.512 185 K N 0.819 121.282 120.400 0.104 0.000 2.687 185 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 185 K C -1.187 175.445 176.600 0.054 0.000 0.994 185 K CA -0.531 55.790 56.287 0.058 0.000 0.913 185 K CB 2.989 35.511 32.500 0.036 0.000 1.202 185 K HN -0.227 nan 8.250 nan 0.000 0.460 186 V N 4.085 124.008 119.914 0.016 0.000 2.509 186 V HA 0.135 4.255 4.120 -0.000 0.000 0.284 186 V C 1.077 177.154 176.094 -0.029 0.000 1.047 186 V CA -0.151 62.133 62.300 -0.027 0.000 0.952 186 V CB 1.424 33.220 31.823 -0.044 0.000 0.988 186 V HN 0.638 nan 8.190 nan 0.000 0.469 187 V N 6.334 126.229 119.914 -0.032 0.000 2.265 187 V HA 0.036 4.156 4.120 -0.000 0.000 0.224 187 V C 1.228 177.313 176.094 -0.015 0.000 1.023 187 V CA 1.425 63.714 62.300 -0.018 0.000 1.011 187 V CB -0.584 31.260 31.823 0.036 0.000 0.651 187 V HN 1.068 nan 8.190 nan 0.000 0.466 188 M N 0.263 119.871 119.600 0.013 0.000 4.047 188 M HA -0.162 4.318 4.480 -0.000 0.000 0.157 188 M C -0.121 176.198 176.300 0.032 0.000 1.532 188 M CA 0.728 56.044 55.300 0.027 0.000 1.097 188 M CB -0.412 32.201 32.600 0.022 0.000 1.346 188 M HN 0.821 nan 8.290 nan 0.000 0.190 189 T N 2.059 116.647 114.554 0.058 0.000 2.919 189 T HA 0.869 5.219 4.350 -0.000 0.000 0.282 189 T C 1.029 175.755 174.700 0.042 0.000 1.020 189 T CA -0.343 61.796 62.100 0.066 0.000 0.994 189 T CB 1.528 70.467 68.868 0.119 0.000 1.180 189 T HN 1.094 nan 8.240 nan 0.000 0.566 190 A N 0.314 123.157 122.820 0.038 0.000 1.908 190 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 190 A C 2.007 179.609 177.584 0.030 0.000 1.181 190 A CA 2.260 54.311 52.037 0.022 0.000 0.627 190 A CB -1.389 17.624 19.000 0.021 0.000 0.818 190 A HN 0.944 nan 8.150 nan 0.000 0.445 191 D N -0.169 120.255 120.400 0.041 0.000 2.092 191 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 191 D C 2.213 178.539 176.300 0.044 0.000 0.994 191 D CA 1.818 55.842 54.000 0.040 0.000 0.828 191 D CB -0.386 40.440 40.800 0.043 0.000 0.963 191 D HN 0.344 nan 8.370 nan 0.000 0.450 192 A N 0.074 122.924 122.820 0.050 0.000 1.917 192 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 192 A C 2.438 180.062 177.584 0.066 0.000 1.182 192 A CA 2.051 54.122 52.037 0.057 0.000 0.633 192 A CB -0.878 18.157 19.000 0.058 0.000 0.819 192 A HN 0.232 nan 8.150 nan 0.000 0.448 193 V N -0.242 119.709 119.914 0.062 0.000 3.241 193 V HA -0.182 3.938 4.120 -0.000 0.000 0.269 193 V C 2.105 178.240 176.094 0.068 0.000 1.151 193 V CA 1.930 64.276 62.300 0.077 0.000 1.158 193 V CB -0.840 31.002 31.823 0.031 0.000 0.764 193 V HN 0.530 nan 8.190 nan 0.000 0.508 194 K N 0.343 120.774 120.400 0.052 0.000 2.044 194 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 194 K C 2.281 178.911 176.600 0.050 0.000 1.045 194 K CA 1.167 57.480 56.287 0.044 0.000 0.951 194 K CB -0.126 32.394 32.500 0.033 0.000 0.738 194 K HN 0.416 nan 8.250 nan 0.000 0.443 195 Q N 0.566 120.396 119.800 0.050 0.000 2.187 195 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 195 Q C 1.723 177.759 176.000 0.060 0.000 0.957 195 Q CA 0.751 56.584 55.803 0.050 0.000 0.857 195 Q CB -0.025 28.740 28.738 0.045 0.000 0.929 195 Q HN 0.003 nan 8.270 nan 0.000 0.453 196 V N 1.148 121.105 119.914 0.072 0.000 3.510 196 V HA -0.113 4.007 4.120 -0.000 0.000 0.270 196 V C 1.767 177.925 176.094 0.107 0.000 1.201 196 V CA 1.372 63.722 62.300 0.083 0.000 1.166 196 V CB -0.412 31.467 31.823 0.093 0.000 0.825 196 V HN 0.311 nan 8.190 nan 0.000 0.484 197 E N 1.315 121.575 120.200 0.101 0.000 2.140 197 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 197 E C 1.935 178.583 176.600 0.080 0.000 0.973 197 E CA 0.990 57.457 56.400 0.112 0.000 0.829 197 E CB 0.163 29.915 29.700 0.087 0.000 0.781 197 E HN 0.618 nan 8.360 nan 0.000 0.466 198 E N -0.947 119.290 120.200 0.061 0.000 2.603 198 E HA 0.177 4.527 4.350 -0.000 0.000 0.211 198 E C 1.220 177.847 176.600 0.045 0.000 0.995 198 E CA -0.213 56.216 56.400 0.048 0.000 0.990 198 E CB 0.167 29.890 29.700 0.040 0.000 1.036 198 E HN 0.280 nan 8.360 nan 0.000 0.475 199 M N 0.021 119.651 119.600 0.051 0.000 2.240 199 M HA -0.031 4.449 4.480 -0.000 0.000 0.257 199 M C 1.297 177.628 176.300 0.052 0.000 1.107 199 M CA 0.837 56.169 55.300 0.053 0.000 1.169 199 M CB 0.126 32.762 32.600 0.060 0.000 1.307 199 M HN 0.198 nan 8.290 nan 0.000 0.447 200 L N 1.505 122.751 121.223 0.038 0.000 2.263 200 L HA -0.098 4.242 4.340 -0.000 0.000 0.216 200 L C 1.344 178.226 176.870 0.019 0.000 1.111 200 L CA 1.366 56.214 54.840 0.013 0.000 0.773 200 L CB -2.234 39.798 42.059 -0.045 0.000 0.906 200 L HN 0.679 nan 8.230 nan 0.000 0.439 201 A N 0.000 122.838 122.820 0.029 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.055 52.037 0.029 0.000 0.836 201 A CB 0.000 19.018 19.000 0.030 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486