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 2qbe_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 -0.051 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 E N 3.277 123.451 120.200 -0.043 0.000 2.156 2 E HA 0.658 5.008 4.350 -0.000 0.000 0.279 2 E C -1.370 175.190 176.600 -0.066 0.000 0.965 2 E CA -0.214 56.154 56.400 -0.053 0.000 0.789 2 E CB 1.109 30.790 29.700 -0.033 0.000 1.098 2 E HN 0.572 nan 8.360 nan 0.000 0.397 3 L N 4.752 125.922 121.223 -0.089 0.000 2.356 3 L HA 0.336 4.676 4.340 -0.000 0.000 0.264 3 L C -0.594 176.237 176.870 -0.065 0.000 1.029 3 L CA -0.828 53.956 54.840 -0.093 0.000 0.897 3 L CB 0.992 42.955 42.059 -0.159 0.000 1.256 3 L HN 0.347 nan 8.230 nan 0.000 0.444 4 V N 4.537 124.425 119.914 -0.043 0.000 2.539 4 V HA -0.124 3.996 4.120 -0.000 0.000 0.300 4 V C 1.622 177.699 176.094 -0.028 0.000 1.019 4 V CA 0.217 62.499 62.300 -0.031 0.000 1.160 4 V CB 0.765 32.576 31.823 -0.020 0.000 0.901 4 V HN 0.536 nan 8.190 nan 0.000 0.481 5 L N 6.479 127.686 121.223 -0.026 0.000 2.933 5 L HA 0.026 4.366 4.340 -0.000 0.000 0.258 5 L C 1.799 178.664 176.870 -0.008 0.000 1.253 5 L CA 0.472 55.301 54.840 -0.019 0.000 1.096 5 L CB -0.987 41.061 42.059 -0.019 0.000 1.432 5 L HN 0.854 nan 8.230 nan 0.000 0.418 6 K N 0.844 121.240 120.400 -0.007 0.000 5.335 6 K HA -0.404 3.916 4.320 -0.000 0.000 0.272 6 K C 1.189 177.787 176.600 -0.004 0.000 0.665 6 K CA 2.765 59.051 56.287 -0.001 0.000 0.885 6 K CB -1.130 31.376 32.500 0.010 0.000 0.784 6 K HN 0.620 nan 8.250 nan 0.000 0.859 7 D N 0.210 120.608 120.400 -0.004 0.000 2.173 7 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 7 D C 1.830 178.123 176.300 -0.012 0.000 1.002 7 D CA 2.415 56.408 54.000 -0.010 0.000 0.881 7 D CB -0.944 39.846 40.800 -0.017 0.000 1.062 7 D HN 0.607 nan 8.370 nan 0.000 0.459 8 A N -0.822 121.990 122.820 -0.013 0.000 2.093 8 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 8 A C 1.282 178.858 177.584 -0.013 0.000 1.162 8 A CA 1.961 53.990 52.037 -0.014 0.000 0.655 8 A CB -1.005 17.987 19.000 -0.014 0.000 0.805 8 A HN 0.430 nan 8.150 nan 0.000 0.461 9 Q N -0.974 118.819 119.800 -0.013 0.000 2.453 9 Q HA -0.159 4.181 4.340 -0.000 0.000 0.330 9 Q C 0.160 176.150 176.000 -0.016 0.000 1.417 9 Q CA 0.961 56.756 55.803 -0.014 0.000 0.902 9 Q CB -2.078 26.653 28.738 -0.012 0.000 1.154 9 Q HN 0.494 nan 8.270 nan 0.000 0.395 10 S N -0.444 115.245 115.700 -0.018 0.000 2.730 10 S HA 0.670 5.140 4.470 -0.000 0.000 0.244 10 S C 0.595 175.179 174.600 -0.026 0.000 1.022 10 S CA 0.115 58.303 58.200 -0.020 0.000 1.014 10 S CB 0.670 63.859 63.200 -0.019 0.000 0.963 10 S HN 1.379 nan 8.310 nan 0.000 0.540 11 A N 1.494 124.296 122.820 -0.030 0.000 6.359 11 A HA -0.103 4.217 4.320 -0.000 0.000 0.256 11 A C 0.468 178.020 177.584 -0.053 0.000 2.122 11 A CA 0.827 52.840 52.037 -0.040 0.000 0.707 11 A CB -1.202 17.776 19.000 -0.036 0.000 1.048 11 A HN 0.514 nan 8.150 nan 0.000 0.373 12 L N -2.462 118.719 121.223 -0.069 0.000 2.195 12 L HA 0.262 4.602 4.340 -0.000 0.000 0.222 12 L C 0.738 177.555 176.870 -0.087 0.000 1.132 12 L CA 2.336 57.123 54.840 -0.087 0.000 1.159 12 L CB -0.750 41.229 42.059 -0.133 0.000 2.382 12 L HN 1.813 nan 8.230 nan 0.000 0.523 13 T N 0.774 115.273 114.554 -0.092 0.000 2.995 13 T HA -0.057 4.293 4.350 -0.000 0.000 0.456 13 T C -0.113 174.535 174.700 -0.088 0.000 0.777 13 T CA 0.829 62.885 62.100 -0.073 0.000 2.404 13 T CB -1.855 66.986 68.868 -0.046 0.000 1.682 13 T HN 0.521 nan 8.240 nan 0.000 0.624 14 V N -1.169 118.672 119.914 -0.122 0.000 3.344 14 V HA 0.956 5.076 4.120 -0.000 0.000 0.301 14 V C 0.774 176.861 176.094 -0.011 0.000 1.286 14 V CA -0.561 61.667 62.300 -0.119 0.000 1.028 14 V CB 1.842 33.451 31.823 -0.357 0.000 1.223 14 V HN 0.628 nan 8.190 nan 0.000 0.478 15 S N -0.584 115.175 115.700 0.098 0.000 2.548 15 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 15 S C 0.792 175.505 174.600 0.189 0.000 1.315 15 S CA 0.405 58.694 58.200 0.149 0.000 1.050 15 S CB 0.565 63.872 63.200 0.179 0.000 0.918 15 S HN 0.968 nan 8.310 nan 0.000 0.497 16 E N 2.376 122.643 120.200 0.111 0.000 2.250 16 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 16 E C 0.854 177.506 176.600 0.087 0.000 0.986 16 E CA 0.767 57.227 56.400 0.101 0.000 0.849 16 E CB 0.044 29.778 29.700 0.058 0.000 0.797 16 E HN 0.747 nan 8.360 nan 0.000 0.482 17 T N -0.366 114.227 114.554 0.065 0.000 3.148 17 T HA -0.040 4.310 4.350 -0.000 0.000 0.253 17 T C 1.272 175.975 174.700 0.005 0.000 1.134 17 T CA 1.154 63.273 62.100 0.031 0.000 1.051 17 T CB 0.154 69.034 68.868 0.019 0.000 0.959 17 T HN 0.216 nan 8.240 nan 0.000 0.525 18 T N -2.291 112.277 114.554 0.023 0.000 3.209 18 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 18 T C 0.423 174.928 174.700 -0.325 0.000 0.977 18 T CA -0.483 61.545 62.100 -0.120 0.000 0.922 18 T CB -0.093 68.718 68.868 -0.094 0.000 1.152 18 T HN 0.202 nan 8.240 nan 0.000 0.527 19 F N 0.101 120.048 119.950 -0.005 0.000 3.020 19 F HA 0.497 5.024 4.527 -0.000 0.000 0.392 19 F C 1.612 177.414 175.800 0.002 0.000 1.018 19 F CA -0.238 57.759 58.000 -0.004 0.000 1.045 19 F CB 1.145 40.139 39.000 -0.009 0.000 1.261 19 F HN 0.312 nan 8.300 nan 0.000 0.549 20 G N 0.663 109.555 108.800 0.153 0.000 4.110 20 G HA2 0.226 4.186 3.960 -0.000 0.000 0.292 20 G HA3 0.226 4.186 3.960 -0.000 0.000 0.292 20 G C 0.316 175.255 174.900 0.064 0.000 1.020 20 G CA -0.401 44.759 45.100 0.100 0.000 0.808 20 G HN 0.152 nan 8.290 nan 0.000 0.474 21 R N 0.127 120.656 120.500 0.049 0.000 2.828 21 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 21 R C -0.918 175.416 176.300 0.056 0.000 1.244 21 R CA -0.042 56.080 56.100 0.036 0.000 1.143 21 R CB -0.017 30.289 30.300 0.010 0.000 1.128 21 R HN 0.046 nan 8.270 nan 0.000 0.587 22 D N -0.545 119.886 120.400 0.052 0.000 2.175 22 D HA 0.153 4.793 4.640 -0.000 0.000 0.248 22 D C -1.051 175.319 176.300 0.118 0.000 1.047 22 D CA -0.581 53.466 54.000 0.079 0.000 0.883 22 D CB 0.546 41.376 40.800 0.049 0.000 1.180 22 D HN 0.389 nan 8.370 nan 0.000 0.438 23 F N 1.710 121.655 119.950 -0.008 0.000 2.471 23 F HA 0.134 4.661 4.527 -0.000 0.000 0.365 23 F C 0.469 176.266 175.800 -0.005 0.000 1.095 23 F CA -0.495 57.499 58.000 -0.009 0.000 1.174 23 F CB 0.152 39.149 39.000 -0.005 0.000 1.105 23 F HN 0.391 nan 8.300 nan 0.000 0.535 24 N N 5.421 123.820 118.700 -0.502 0.000 3.105 24 N HA 0.020 4.760 4.740 -0.000 0.000 0.256 24 N C 1.193 176.297 175.510 -0.676 0.000 1.174 24 N CA -0.130 52.667 53.050 -0.420 0.000 1.030 24 N CB 0.201 38.548 38.487 -0.233 0.000 1.305 24 N HN 0.903 nan 8.380 nan 0.000 0.509 25 E N 2.417 122.139 120.200 -0.796 0.000 2.065 25 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 25 E C 1.721 178.186 176.600 -0.224 0.000 1.016 25 E CA 1.793 57.850 56.400 -0.572 0.000 0.818 25 E CB -0.028 29.609 29.700 -0.106 0.000 0.749 25 E HN 0.724 nan 8.360 nan 0.000 0.453 26 A N 1.015 123.749 122.820 -0.143 0.000 1.903 26 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 26 A C 2.147 179.725 177.584 -0.010 0.000 1.191 26 A CA 1.795 53.800 52.037 -0.053 0.000 0.638 26 A CB -0.866 18.103 19.000 -0.052 0.000 0.823 26 A HN 0.409 nan 8.150 nan 0.000 0.451 27 L N 0.604 121.779 121.223 -0.080 0.000 1.948 27 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 27 L C 2.606 179.453 176.870 -0.039 0.000 1.074 27 L CA 2.806 57.612 54.840 -0.058 0.000 0.753 27 L CB -1.012 40.990 42.059 -0.095 0.000 0.888 27 L HN 0.519 nan 8.230 nan 0.000 0.432 28 V N -1.823 118.026 119.914 -0.108 0.000 2.439 28 V HA -0.374 3.746 4.120 -0.000 0.000 0.253 28 V C 2.504 178.615 176.094 0.028 0.000 1.074 28 V CA 2.390 64.659 62.300 -0.051 0.000 1.076 28 V CB -1.662 30.103 31.823 -0.096 0.000 0.664 28 V HN 0.816 nan 8.190 nan 0.000 0.461 29 H N 0.681 119.727 119.070 -0.039 0.000 2.299 29 H HA -0.132 4.424 4.556 -0.000 0.000 0.302 29 H C 2.338 177.677 175.328 0.019 0.000 1.078 29 H CA 2.329 58.380 56.048 0.005 0.000 1.323 29 H CB -0.345 29.415 29.762 -0.003 0.000 1.381 29 H HN 0.552 nan 8.280 nan 0.000 0.498 30 Q N 0.241 120.047 119.800 0.010 0.000 2.508 30 Q HA -0.082 4.258 4.340 -0.000 0.000 0.214 30 Q C 1.430 177.410 176.000 -0.034 0.000 0.979 30 Q CA 1.166 56.952 55.803 -0.028 0.000 0.911 30 Q CB 0.251 29.013 28.738 0.041 0.000 0.969 30 Q HN 0.478 nan 8.270 nan 0.000 0.504 31 V N -0.579 119.328 119.914 -0.012 0.000 2.581 31 V HA -0.122 3.998 4.120 -0.000 0.000 0.240 31 V C 2.257 178.385 176.094 0.057 0.000 1.054 31 V CA 1.098 63.429 62.300 0.052 0.000 1.076 31 V CB -0.089 31.794 31.823 0.101 0.000 0.748 31 V HN 0.393 nan 8.190 nan 0.000 0.474 32 V N -1.169 118.749 119.914 0.007 0.000 2.594 32 V HA -0.155 3.965 4.120 -0.000 0.000 0.253 32 V C 2.140 178.230 176.094 -0.005 0.000 1.069 32 V CA 1.981 64.289 62.300 0.014 0.000 1.082 32 V CB -0.953 30.866 31.823 -0.007 0.000 0.680 32 V HN 0.296 nan 8.190 nan 0.000 0.469 33 V N 0.870 120.708 119.914 -0.125 0.000 2.488 33 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 33 V C 3.081 179.157 176.094 -0.031 0.000 1.046 33 V CA 1.801 64.026 62.300 -0.126 0.000 1.053 33 V CB -0.980 30.691 31.823 -0.253 0.000 0.679 33 V HN 0.634 nan 8.190 nan 0.000 0.458 34 A N -0.843 121.971 122.820 -0.010 0.000 1.902 34 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 34 A C 2.161 179.758 177.584 0.022 0.000 1.181 34 A CA 2.045 54.085 52.037 0.005 0.000 0.623 34 A CB -0.739 18.267 19.000 0.010 0.000 0.818 34 A HN 0.600 nan 8.150 nan 0.000 0.443 35 Y N 0.333 120.612 120.300 -0.034 0.000 2.314 35 Y HA 0.074 4.624 4.550 -0.000 0.000 0.293 35 Y C 2.619 178.506 175.900 -0.022 0.000 1.129 35 Y CA 0.588 58.674 58.100 -0.022 0.000 1.201 35 Y CB -0.387 38.076 38.460 0.005 0.000 0.999 35 Y HN 0.324 nan 8.280 nan 0.000 0.541 36 A N 0.739 123.657 122.820 0.164 0.000 1.883 36 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 36 A C 1.842 179.432 177.584 0.009 0.000 1.186 36 A CA 1.325 53.414 52.037 0.088 0.000 0.624 36 A CB -1.425 17.593 19.000 0.029 0.000 0.822 36 A HN 0.449 nan 8.150 nan 0.000 0.444 37 A N -3.073 119.737 122.820 -0.018 0.000 2.296 37 A HA 0.486 4.806 4.320 -0.000 0.000 0.276 37 A C 1.982 179.518 177.584 -0.079 0.000 1.356 37 A CA 0.484 52.497 52.037 -0.041 0.000 0.825 37 A CB -0.841 18.157 19.000 -0.003 0.000 1.308 37 A HN 2.020 nan 8.150 nan 0.000 0.515 38 G N -1.736 107.031 108.800 -0.056 0.000 2.674 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 38 G C 1.473 176.305 174.900 -0.113 0.000 1.178 38 G CA 1.655 46.695 45.100 -0.099 0.000 0.721 38 G HN 2.001 nan 8.290 nan 0.000 0.515 39 A N 0.825 123.564 122.820 -0.135 0.000 2.168 39 A HA 0.345 4.665 4.320 -0.000 0.000 0.215 39 A C 1.801 179.350 177.584 -0.058 0.000 1.152 39 A CA 1.515 53.492 52.037 -0.100 0.000 0.716 39 A CB -0.198 18.761 19.000 -0.067 0.000 0.794 39 A HN 0.457 nan 8.150 nan 0.000 0.465 40 R N -0.286 120.176 120.500 -0.064 0.000 3.160 40 R HA 0.233 4.573 4.340 -0.000 0.000 0.266 40 R C -0.026 176.264 176.300 -0.016 0.000 1.167 40 R CA 0.287 56.341 56.100 -0.077 0.000 1.124 40 R CB -0.168 30.029 30.300 -0.170 0.000 1.034 40 R HN 0.560 nan 8.270 nan 0.000 0.536 41 Q N -1.754 118.052 119.800 0.009 0.000 2.507 41 Q HA 0.208 4.548 4.340 -0.000 0.000 0.248 41 Q C 0.179 176.231 176.000 0.085 0.000 0.941 41 Q CA -0.020 55.809 55.803 0.044 0.000 1.003 41 Q CB 1.242 29.988 28.738 0.014 0.000 1.517 41 Q HN 0.756 nan 8.270 nan 0.000 0.443 42 G N 1.376 110.239 108.800 0.105 0.000 2.887 42 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.189 42 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.189 42 G C -0.000 174.941 174.900 0.069 0.000 1.467 42 G CA 1.186 46.350 45.100 0.107 0.000 0.818 42 G HN 1.452 nan 8.290 nan 0.000 0.641 43 T N -1.618 112.960 114.554 0.041 0.000 2.413 43 T HA -0.144 4.206 4.350 -0.000 0.000 0.516 43 T C -0.215 174.505 174.700 0.033 0.000 0.823 43 T CA 0.914 63.032 62.100 0.029 0.000 2.731 43 T CB -1.332 67.550 68.868 0.023 0.000 1.694 43 T HN 0.691 nan 8.240 nan 0.000 0.469 44 R N 1.666 122.184 120.500 0.030 0.000 2.574 44 R HA 0.789 5.129 4.340 -0.000 0.000 0.288 44 R C 0.937 177.252 176.300 0.024 0.000 1.004 44 R CA -0.177 55.942 56.100 0.032 0.000 0.895 44 R CB 1.903 32.228 30.300 0.042 0.000 1.191 44 R HN 0.702 nan 8.270 nan 0.000 0.444 45 A N 2.309 125.142 122.820 0.022 0.000 3.534 45 A HA 0.106 4.426 4.320 -0.000 0.000 0.160 45 A C -0.538 177.058 177.584 0.020 0.000 1.460 45 A CA 0.587 52.635 52.037 0.018 0.000 0.851 45 A CB -0.173 18.837 19.000 0.016 0.000 1.068 45 A HN 0.623 nan 8.150 nan 0.000 0.487 46 Q N -1.320 118.492 119.800 0.020 0.000 2.798 46 Q HA -0.091 4.249 4.340 -0.000 0.000 0.167 46 Q C -1.229 174.779 176.000 0.014 0.000 1.478 46 Q CA 0.965 56.781 55.803 0.021 0.000 0.498 46 Q CB -1.240 27.518 28.738 0.033 0.000 0.665 46 Q HN 0.697 nan 8.270 nan 0.000 0.319 47 K N 1.681 122.085 120.400 0.007 0.000 2.425 47 K HA 0.409 4.729 4.320 -0.000 0.000 0.259 47 K C 0.568 177.161 176.600 -0.011 0.000 0.978 47 K CA -0.228 56.058 56.287 -0.001 0.000 0.883 47 K CB 1.505 34.004 32.500 -0.003 0.000 1.110 47 K HN 0.689 nan 8.250 nan 0.000 0.436 48 T N -0.327 114.218 114.554 -0.014 0.000 2.680 48 T HA -0.022 4.328 4.350 -0.000 0.000 0.314 48 T C 1.439 176.113 174.700 -0.044 0.000 1.045 48 T CA -0.142 61.938 62.100 -0.033 0.000 1.025 48 T CB 0.687 69.537 68.868 -0.029 0.000 1.000 48 T HN 0.782 nan 8.240 nan 0.000 0.535 49 R N 0.675 121.136 120.500 -0.065 0.000 2.249 49 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 49 R C 2.095 178.358 176.300 -0.063 0.000 1.121 49 R CA 1.369 57.425 56.100 -0.074 0.000 0.997 49 R CB -0.866 29.372 30.300 -0.103 0.000 0.867 49 R HN 0.651 nan 8.270 nan 0.000 0.465 50 A N 1.248 124.038 122.820 -0.049 0.000 2.081 50 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 50 A C 1.677 179.244 177.584 -0.029 0.000 1.158 50 A CA 0.537 52.550 52.037 -0.039 0.000 0.724 50 A CB 0.037 19.019 19.000 -0.031 0.000 0.826 50 A HN 0.490 nan 8.150 nan 0.000 0.463 51 E N 0.217 120.402 120.200 -0.025 0.000 2.057 51 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 51 E C 0.100 176.690 176.600 -0.017 0.000 0.969 51 E CA 0.262 56.652 56.400 -0.017 0.000 0.812 51 E CB -0.495 29.198 29.700 -0.011 0.000 0.777 51 E HN 0.240 nan 8.360 nan 0.000 0.455 52 V N 4.267 124.170 119.914 -0.020 0.000 2.717 52 V HA -0.120 4.000 4.120 -0.000 0.000 0.302 52 V C 0.952 177.035 176.094 -0.018 0.000 1.097 52 V CA 0.920 63.210 62.300 -0.017 0.000 1.262 52 V CB -0.691 31.120 31.823 -0.020 0.000 0.846 52 V HN 0.378 nan 8.190 nan 0.000 0.485 53 T N 2.996 117.543 114.554 -0.011 0.000 2.940 53 T HA 0.533 4.883 4.350 -0.000 0.000 0.309 53 T C 0.322 175.015 174.700 -0.012 0.000 1.056 53 T CA 0.272 62.366 62.100 -0.011 0.000 1.137 53 T CB 1.155 70.020 68.868 -0.006 0.000 0.976 53 T HN 1.850 nan 8.240 nan 0.000 0.547 54 G N 0.814 109.605 108.800 -0.015 0.000 2.352 54 G HA2 0.389 4.349 3.960 -0.000 0.000 0.302 54 G HA3 0.389 4.349 3.960 -0.000 0.000 0.302 54 G C -0.626 174.260 174.900 -0.023 0.000 1.370 54 G CA -0.321 44.769 45.100 -0.017 0.000 0.918 54 G HN 1.015 nan 8.290 nan 0.000 0.610 55 S N -1.436 114.250 115.700 -0.023 0.000 2.645 55 S HA 0.604 5.074 4.470 -0.000 0.000 0.266 55 S C 1.653 176.228 174.600 -0.041 0.000 1.258 55 S CA 0.929 59.114 58.200 -0.025 0.000 0.990 55 S CB 1.061 64.252 63.200 -0.016 0.000 0.967 55 S HN 1.860 nan 8.310 nan 0.000 0.556 56 G N 0.719 109.498 108.800 -0.034 0.000 2.719 56 G HA2 0.099 4.059 3.960 -0.000 0.000 0.211 56 G HA3 0.099 4.059 3.960 -0.000 0.000 0.211 56 G C 0.365 175.237 174.900 -0.047 0.000 1.140 56 G CA -0.222 44.852 45.100 -0.044 0.000 0.790 56 G HN 0.717 nan 8.290 nan 0.000 0.529 57 K N 1.351 121.735 120.400 -0.026 0.000 2.472 57 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 57 K C -0.552 176.013 176.600 -0.059 0.000 1.028 57 K CA 0.044 56.325 56.287 -0.009 0.000 1.045 57 K CB 0.265 32.771 32.500 0.011 0.000 0.902 57 K HN -0.043 nan 8.250 nan 0.000 0.478 58 K N 6.034 126.385 120.400 -0.081 0.000 2.227 58 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 58 K C -2.507 173.975 176.600 -0.196 0.000 1.041 58 K CA -2.077 54.041 56.287 -0.281 0.000 0.905 58 K CB 1.002 33.130 32.500 -0.619 0.000 1.068 58 K HN 0.349 nan 8.250 nan 0.000 0.470 59 P HA -0.046 nan 4.420 nan 0.000 0.257 59 P C -0.634 176.671 177.300 0.008 0.000 1.359 59 P CA 0.145 63.235 63.100 -0.016 0.000 1.239 59 P CB -0.063 31.659 31.700 0.037 0.000 1.549 60 W N 1.543 122.856 121.300 0.022 0.000 1.877 60 W HA 0.273 4.933 4.660 -0.000 0.000 0.645 60 W C 1.548 178.082 176.519 0.024 0.000 1.412 60 W CA -0.713 56.642 57.345 0.017 0.000 0.998 60 W CB 0.252 29.711 29.460 -0.001 0.000 3.511 60 W HN -0.012 nan 8.180 nan 0.000 0.755 61 R N 0.070 120.799 120.500 0.382 0.000 3.004 61 R HA -0.230 4.110 4.340 -0.000 0.000 0.465 61 R C 1.004 177.319 176.300 0.026 0.000 0.527 61 R CA 1.473 57.646 56.100 0.122 0.000 1.419 61 R CB -1.922 28.460 30.300 0.137 0.000 2.058 61 R HN 0.727 nan 8.270 nan 0.000 0.353 62 Q N 0.508 120.387 119.800 0.131 0.000 2.561 62 Q HA -0.312 4.028 4.340 -0.000 0.000 0.449 62 Q C -0.735 175.290 176.000 0.042 0.000 0.575 62 Q CA 3.108 58.870 55.803 -0.068 0.000 1.008 62 Q CB -0.659 27.588 28.738 -0.818 0.000 1.835 62 Q HN 0.565 nan 8.270 nan 0.000 1.046 63 K N -0.249 120.112 120.400 -0.064 0.000 2.126 63 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 63 K C 0.900 177.501 176.600 0.002 0.000 1.007 63 K CA 0.085 56.362 56.287 -0.016 0.000 0.928 63 K CB 0.786 33.259 32.500 -0.045 0.000 1.013 63 K HN 0.772 nan 8.250 nan 0.000 0.473 64 G N 0.227 109.036 108.800 0.015 0.000 2.383 64 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.229 64 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.229 64 G C 0.381 175.301 174.900 0.034 0.000 1.089 64 G CA 0.457 45.568 45.100 0.017 0.000 0.640 64 G HN 0.693 nan 8.290 nan 0.000 0.510 65 T N 0.768 115.355 114.554 0.055 0.000 2.889 65 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 65 T C 1.822 176.563 174.700 0.069 0.000 0.995 65 T CA 0.695 62.836 62.100 0.068 0.000 1.092 65 T CB 1.088 70.016 68.868 0.101 0.000 0.954 65 T HN 1.127 nan 8.240 nan 0.000 0.506 66 G N 4.009 112.842 108.800 0.055 0.000 2.442 66 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 66 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 66 G C 0.859 175.794 174.900 0.058 0.000 1.141 66 G CA 0.856 45.984 45.100 0.048 0.000 0.763 66 G HN 0.968 nan 8.290 nan 0.000 0.554 67 R N 0.257 120.800 120.500 0.072 0.000 2.944 67 R HA 0.427 4.767 4.340 -0.000 0.000 0.279 67 R C -0.167 176.201 176.300 0.114 0.000 1.048 67 R CA 0.265 56.413 56.100 0.081 0.000 1.196 67 R CB 0.300 30.657 30.300 0.095 0.000 1.134 67 R HN 0.063 nan 8.270 nan 0.000 0.525 68 A N 2.033 124.928 122.820 0.125 0.000 2.252 68 A HA 0.336 4.656 4.320 -0.000 0.000 0.309 68 A C 0.326 178.034 177.584 0.208 0.000 1.285 68 A CA -0.673 51.455 52.037 0.150 0.000 0.900 68 A CB 0.321 19.393 19.000 0.121 0.000 1.157 68 A HN 0.957 nan 8.150 nan 0.000 0.536 69 R N 1.621 122.275 120.500 0.257 0.000 3.628 69 R HA -0.333 4.007 4.340 -0.000 0.000 0.518 69 R C 0.625 176.940 176.300 0.025 0.000 0.248 69 R CA 2.053 58.376 56.100 0.372 0.000 1.374 69 R CB -1.812 28.656 30.300 0.279 0.000 0.792 69 R HN 2.223 nan 8.270 nan 0.000 0.538 70 S N -0.861 114.690 115.700 -0.249 0.000 2.910 70 S HA 0.026 4.496 4.470 -0.000 0.000 0.857 70 S C 0.141 173.997 174.600 -1.239 0.000 0.917 70 S CA 1.087 58.931 58.200 -0.593 0.000 1.426 70 S CB -0.886 62.192 63.200 -0.203 0.000 1.021 70 S HN 1.202 nan 8.310 nan 0.000 0.237 71 G N 1.821 110.025 108.800 -0.994 0.000 3.443 71 G HA2 0.544 4.504 3.960 -0.000 0.000 0.252 71 G HA3 0.544 4.504 3.960 -0.000 0.000 0.252 71 G C 0.033 174.545 174.900 -0.646 0.000 1.015 71 G CA 0.817 45.390 45.100 -0.878 0.000 0.891 71 G HN 1.830 nan 8.290 nan 0.000 0.510 72 S N -0.812 114.446 115.700 -0.737 0.000 2.556 72 S HA 0.265 4.735 4.470 -0.000 0.000 0.280 72 S C -0.331 173.845 174.600 -0.707 0.000 1.141 72 S CA -0.606 57.259 58.200 -0.559 0.000 0.883 72 S CB 1.105 64.062 63.200 -0.405 0.000 1.103 72 S HN 0.201 nan 8.310 nan 0.000 0.453 73 I N 3.331 123.665 120.570 -0.393 0.000 3.646 73 I HA 0.280 4.450 4.170 -0.000 0.000 0.301 73 I C 1.100 177.141 176.117 -0.127 0.000 1.276 73 I CA 0.518 61.692 61.300 -0.210 0.000 1.254 73 I CB -0.185 37.798 38.000 -0.027 0.000 1.020 73 I HN 0.609 nan 8.210 nan 0.000 0.473 74 K N -0.145 120.122 120.400 -0.221 0.000 2.373 74 K HA 0.162 4.482 4.320 -0.000 0.000 0.200 74 K C 0.830 177.338 176.600 -0.154 0.000 1.054 74 K CA -0.075 56.136 56.287 -0.127 0.000 1.065 74 K CB 0.579 33.009 32.500 -0.117 0.000 0.886 74 K HN 0.165 nan 8.250 nan 0.000 0.546 75 S N 2.539 118.047 115.700 -0.320 0.000 2.702 75 S HA -0.021 4.449 4.470 -0.000 0.000 0.314 75 S C -1.748 172.822 174.600 -0.050 0.000 1.244 75 S CA -0.984 57.037 58.200 -0.299 0.000 1.058 75 S CB 0.523 63.316 63.200 -0.679 0.000 0.783 75 S HN -0.037 nan 8.310 nan 0.000 0.503 76 P HA -0.156 nan 4.420 nan 0.000 0.217 76 P C 1.127 178.461 177.300 0.057 0.000 1.148 76 P CA 1.404 64.489 63.100 -0.026 0.000 0.834 76 P CB 0.034 31.677 31.700 -0.095 0.000 0.783 77 I N -3.300 117.346 120.570 0.127 0.000 2.202 77 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 77 I C 1.728 178.014 176.117 0.282 0.000 1.091 77 I CA 0.574 61.996 61.300 0.203 0.000 1.368 77 I CB -0.660 37.516 38.000 0.293 0.000 1.058 77 I HN 0.004 nan 8.210 nan 0.000 0.410 78 W N 2.214 123.478 121.300 -0.061 0.000 2.317 78 W HA -0.113 4.547 4.660 -0.000 0.000 0.350 78 W C 1.926 178.418 176.519 -0.046 0.000 1.258 78 W CA -0.321 56.990 57.345 -0.057 0.000 1.336 78 W CB 0.302 29.721 29.460 -0.068 0.000 1.201 78 W HN 0.191 nan 8.180 nan 0.000 0.599 79 R N 0.909 121.435 120.500 0.043 0.000 2.247 79 R HA -0.115 4.225 4.340 -0.000 0.000 0.179 79 R C 0.620 176.952 176.300 0.052 0.000 0.910 79 R CA 1.176 57.280 56.100 0.006 0.000 1.095 79 R CB -1.033 29.236 30.300 -0.053 0.000 0.663 79 R HN 0.370 nan 8.270 nan 0.000 0.538 80 S N -0.203 115.525 115.700 0.046 0.000 2.558 80 S HA 0.297 4.767 4.470 -0.000 0.000 0.293 80 S C 0.262 174.896 174.600 0.056 0.000 1.292 80 S CA 0.433 58.658 58.200 0.042 0.000 1.063 80 S CB 0.299 63.519 63.200 0.034 0.000 0.831 80 S HN 0.802 nan 8.310 nan 0.000 0.499 81 G N 1.339 110.159 108.800 0.033 0.000 2.757 81 G HA2 0.346 4.306 3.960 -0.000 0.000 0.686 81 G HA3 0.346 4.306 3.960 -0.000 0.000 0.686 81 G C 0.269 175.181 174.900 0.021 0.000 1.452 81 G CA -0.369 44.743 45.100 0.021 0.000 0.922 81 G HN 1.630 nan 8.290 nan 0.000 0.588 82 G N -1.312 107.485 108.800 -0.004 0.000 2.011 82 G HA2 0.535 4.495 3.960 -0.000 0.000 0.054 82 G HA3 0.535 4.495 3.960 -0.000 0.000 0.054 82 G C 0.362 175.237 174.900 -0.041 0.000 0.853 82 G CA 1.296 46.383 45.100 -0.021 0.000 1.135 82 G HN 2.559 nan 8.290 nan 0.000 0.372 83 V N 1.098 120.988 119.914 -0.039 0.000 3.699 83 V HA -0.217 3.903 4.120 -0.000 0.000 0.464 83 V C 1.673 177.696 176.094 -0.119 0.000 0.681 83 V CA 1.616 63.888 62.300 -0.046 0.000 1.940 83 V CB -2.028 29.786 31.823 -0.016 0.000 2.368 83 V HN 1.392 nan 8.190 nan 0.000 0.496 84 T N 3.214 117.645 114.554 -0.205 0.000 2.635 84 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 84 T C 0.437 174.727 174.700 -0.682 0.000 1.040 84 T CA 2.492 64.285 62.100 -0.510 0.000 1.156 84 T CB -0.153 68.302 68.868 -0.687 0.000 0.863 84 T HN 0.532 nan 8.240 nan 0.000 0.430 85 F N 1.203 121.155 119.950 0.003 0.000 2.453 85 F HA 0.629 5.156 4.527 -0.000 0.000 0.358 85 F C 0.279 176.080 175.800 0.002 0.000 1.129 85 F CA -1.826 56.175 58.000 0.001 0.000 1.200 85 F CB 0.027 39.028 39.000 0.003 0.000 1.431 85 F HN 0.030 nan 8.300 nan 0.000 0.503 86 A N 1.926 124.809 122.820 0.106 0.000 2.537 86 A HA 0.507 4.827 4.320 -0.000 0.000 0.260 86 A C 0.758 178.389 177.584 0.079 0.000 1.082 86 A CA 0.077 52.156 52.037 0.070 0.000 0.765 86 A CB -0.437 18.583 19.000 0.032 0.000 1.019 86 A HN 0.777 nan 8.150 nan 0.000 0.507 87 A N 4.340 127.203 122.820 0.071 0.000 2.445 87 A HA 0.576 4.896 4.320 -0.000 0.000 0.242 87 A C 0.611 178.218 177.584 0.039 0.000 1.075 87 A CA -0.049 52.022 52.037 0.057 0.000 0.777 87 A CB 0.212 19.245 19.000 0.056 0.000 1.013 87 A HN 0.839 nan 8.150 nan 0.000 0.493 88 R N 0.703 121.220 120.500 0.028 0.000 2.867 88 R HA 0.478 4.818 4.340 -0.000 0.000 0.268 88 R C -3.092 173.214 176.300 0.009 0.000 1.014 88 R CA -2.542 53.568 56.100 0.017 0.000 0.946 88 R CB -0.274 30.033 30.300 0.011 0.000 1.208 88 R HN 0.386 nan 8.270 nan 0.000 0.477 89 P HA -0.066 nan 4.420 nan 0.000 0.255 89 P C -0.543 176.743 177.300 -0.024 0.000 1.161 89 P CA 0.829 63.932 63.100 0.005 0.000 0.768 89 P CB 0.343 32.044 31.700 0.002 0.000 0.746 90 Q N 1.986 121.766 119.800 -0.034 0.000 2.306 90 Q HA 0.464 4.804 4.340 -0.000 0.000 0.269 90 Q C -0.615 175.285 176.000 -0.167 0.000 1.053 90 Q CA -0.673 55.031 55.803 -0.165 0.000 0.879 90 Q CB 1.521 30.047 28.738 -0.353 0.000 1.344 90 Q HN 0.286 nan 8.270 nan 0.000 0.464 91 D N -0.325 119.913 120.400 -0.270 0.000 2.363 91 D HA 0.209 4.849 4.640 -0.000 0.000 0.258 91 D C -0.964 175.230 176.300 -0.177 0.000 1.259 91 D CA -0.316 53.604 54.000 -0.133 0.000 0.921 91 D CB 0.226 40.979 40.800 -0.079 0.000 1.201 91 D HN 0.442 nan 8.370 nan 0.000 0.524 92 H N 0.640 119.692 119.070 -0.031 0.000 2.933 92 H HA 0.277 4.833 4.556 -0.000 0.000 0.306 92 H C -0.030 175.272 175.328 -0.043 0.000 1.142 92 H CA -0.084 55.945 56.048 -0.032 0.000 1.193 92 H CB -0.165 29.581 29.762 -0.028 0.000 1.330 92 H HN 0.037 nan 8.280 nan 0.000 0.585 93 S N 1.595 117.310 115.700 0.024 0.000 2.416 93 S HA 0.140 4.610 4.470 -0.000 0.000 0.287 93 S C 0.478 175.064 174.600 -0.024 0.000 1.139 93 S CA -0.722 57.471 58.200 -0.013 0.000 1.058 93 S CB 0.803 63.982 63.200 -0.035 0.000 0.967 93 S HN 0.496 nan 8.310 nan 0.000 0.495 94 Q N 2.126 121.911 119.800 -0.025 0.000 2.225 94 Q HA 0.327 4.667 4.340 -0.000 0.000 0.177 94 Q C 1.306 177.283 176.000 -0.038 0.000 1.073 94 Q CA -0.691 55.097 55.803 -0.025 0.000 1.134 94 Q CB 0.620 29.348 28.738 -0.017 0.000 1.210 94 Q HN 0.506 nan 8.270 nan 0.000 0.599 95 K N -0.429 119.951 120.400 -0.032 0.000 2.214 95 K HA 0.087 4.407 4.320 -0.000 0.000 0.210 95 K C -0.495 176.078 176.600 -0.044 0.000 1.036 95 K CA 0.650 56.914 56.287 -0.038 0.000 0.958 95 K CB 0.542 33.027 32.500 -0.025 0.000 0.973 95 K HN 0.406 nan 8.250 nan 0.000 0.466 96 V N 3.061 122.961 119.914 -0.023 0.000 4.190 96 V HA -0.187 3.933 4.120 -0.000 0.000 0.437 96 V C -0.860 175.234 176.094 0.001 0.000 0.680 96 V CA -0.005 62.291 62.300 -0.007 0.000 1.799 96 V CB -1.716 30.090 31.823 -0.028 0.000 2.188 96 V HN 0.512 nan 8.190 nan 0.000 0.488 97 N N 3.513 122.225 118.700 0.021 0.000 2.294 97 N HA -0.026 4.714 4.740 -0.000 0.000 0.248 97 N C 1.294 176.839 175.510 0.058 0.000 1.242 97 N CA 0.754 53.820 53.050 0.027 0.000 0.848 97 N CB 0.518 39.021 38.487 0.026 0.000 1.084 97 N HN 0.819 nan 8.380 nan 0.000 0.457 98 K N 1.994 122.422 120.400 0.047 0.000 2.218 98 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 98 K C 0.956 177.620 176.600 0.106 0.000 1.046 98 K CA 1.491 57.823 56.287 0.076 0.000 0.933 98 K CB 0.214 32.741 32.500 0.045 0.000 0.728 98 K HN 0.430 nan 8.250 nan 0.000 0.454 99 K N -0.712 119.730 120.400 0.070 0.000 2.214 99 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 99 K C 2.023 178.651 176.600 0.048 0.000 1.049 99 K CA 0.670 56.986 56.287 0.048 0.000 0.978 99 K CB 0.043 32.557 32.500 0.023 0.000 0.842 99 K HN 0.048 nan 8.250 nan 0.000 0.474 100 M N 0.281 119.915 119.600 0.057 0.000 2.202 100 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 100 M C 2.043 178.397 176.300 0.091 0.000 1.063 100 M CA 1.517 56.846 55.300 0.050 0.000 1.097 100 M CB -0.374 32.254 32.600 0.046 0.000 1.382 100 M HN 0.163 nan 8.290 nan 0.000 0.413 101 Y N 1.632 121.924 120.300 -0.013 0.000 2.060 101 Y HA -0.222 4.328 4.550 -0.000 0.000 0.276 101 Y C 2.373 178.261 175.900 -0.021 0.000 1.127 101 Y CA 1.737 59.832 58.100 -0.008 0.000 1.104 101 Y CB -0.668 37.794 38.460 0.003 0.000 0.983 101 Y HN 0.050 nan 8.280 nan 0.000 0.483 102 R N -0.111 120.270 120.500 -0.198 0.000 2.096 102 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 102 R C 2.575 178.752 176.300 -0.205 0.000 1.139 102 R CA 1.379 57.300 56.100 -0.298 0.000 0.952 102 R CB -1.267 28.951 30.300 -0.137 0.000 0.854 102 R HN 0.575 nan 8.270 nan 0.000 0.436 103 G N 1.019 109.755 108.800 -0.107 0.000 2.553 103 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 103 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 103 G C 1.590 176.425 174.900 -0.108 0.000 1.195 103 G CA 1.180 46.228 45.100 -0.088 0.000 0.779 103 G HN 0.464 nan 8.290 nan 0.000 0.577 104 A N 0.123 122.885 122.820 -0.098 0.000 1.877 104 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 104 A C 1.937 179.449 177.584 -0.121 0.000 1.186 104 A CA 1.129 53.108 52.037 -0.096 0.000 0.620 104 A CB -0.449 18.527 19.000 -0.039 0.000 0.822 104 A HN 0.517 nan 8.150 nan 0.000 0.443 105 L N -0.626 120.466 121.223 -0.218 0.000 2.858 105 L HA 0.130 4.470 4.340 -0.000 0.000 0.243 105 L C 0.898 177.611 176.870 -0.261 0.000 1.416 105 L CA 0.735 55.408 54.840 -0.278 0.000 1.182 105 L CB -0.450 41.290 42.059 -0.531 0.000 1.564 105 L HN 0.356 nan 8.230 nan 0.000 0.436 106 K N -2.258 118.028 120.400 -0.189 0.000 2.929 106 K HA 0.058 4.378 4.320 -0.000 0.000 0.188 106 K C 1.735 178.262 176.600 -0.121 0.000 1.654 106 K CA 0.786 56.945 56.287 -0.213 0.000 1.349 106 K CB 0.450 32.839 32.500 -0.185 0.000 1.879 106 K HN 0.414 nan 8.250 nan 0.000 0.626 107 S N 1.170 116.850 115.700 -0.033 0.000 2.470 107 S HA 0.056 4.526 4.470 -0.000 0.000 0.222 107 S C 1.734 176.503 174.600 0.282 0.000 1.024 107 S CA -0.027 58.239 58.200 0.109 0.000 0.931 107 S CB 0.073 63.313 63.200 0.068 0.000 0.791 107 S HN 0.207 nan 8.310 nan 0.000 0.513 108 I N 0.777 121.458 120.570 0.185 0.000 2.830 108 I HA 0.082 4.252 4.170 -0.000 0.000 0.263 108 I C 1.583 177.745 176.117 0.076 0.000 1.230 108 I CA 0.820 62.264 61.300 0.240 0.000 1.480 108 I CB -0.195 37.878 38.000 0.122 0.000 1.095 108 I HN 0.355 nan 8.210 nan 0.000 0.455 109 L N -0.448 120.776 121.223 0.002 0.000 2.433 109 L HA 0.113 4.453 4.340 -0.000 0.000 0.200 109 L C 2.468 179.333 176.870 -0.007 0.000 1.059 109 L CA 1.461 56.275 54.840 -0.044 0.000 0.835 109 L CB -0.520 41.443 42.059 -0.161 0.000 1.076 109 L HN 0.046 nan 8.230 nan 0.000 0.481 110 S N -0.468 115.224 115.700 -0.014 0.000 2.387 110 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 110 S C 1.985 176.611 174.600 0.043 0.000 1.035 110 S CA 1.607 59.831 58.200 0.040 0.000 1.014 110 S CB -0.320 62.905 63.200 0.042 0.000 0.836 110 S HN 0.504 nan 8.310 nan 0.000 0.466 111 E N 0.985 121.196 120.200 0.019 0.000 2.047 111 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 111 E C 2.153 178.710 176.600 -0.072 0.000 0.987 111 E CA 0.884 57.233 56.400 -0.085 0.000 0.799 111 E CB -0.574 28.942 29.700 -0.306 0.000 0.752 111 E HN 0.533 nan 8.360 nan 0.000 0.449 112 L N 0.315 121.512 121.223 -0.043 0.000 2.089 112 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 112 L C 2.545 179.416 176.870 0.001 0.000 1.079 112 L CA 1.032 55.859 54.840 -0.022 0.000 0.758 112 L CB -0.481 41.578 42.059 0.001 0.000 0.891 112 L HN 0.051 nan 8.230 nan 0.000 0.433 113 V N -0.358 119.575 119.914 0.031 0.000 2.237 113 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 113 V C 2.548 178.650 176.094 0.013 0.000 1.046 113 V CA 1.867 64.193 62.300 0.043 0.000 1.007 113 V CB -0.563 31.311 31.823 0.084 0.000 0.638 113 V HN 0.433 nan 8.190 nan 0.000 0.445 114 R N -0.248 120.253 120.500 0.003 0.000 2.117 114 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 114 R C 2.065 178.350 176.300 -0.025 0.000 1.143 114 R CA 1.556 57.649 56.100 -0.012 0.000 0.968 114 R CB -0.321 29.964 30.300 -0.024 0.000 0.863 114 R HN 0.580 nan 8.270 nan 0.000 0.444 115 Q N 0.922 120.699 119.800 -0.039 0.000 2.329 115 Q HA -0.029 4.311 4.340 -0.000 0.000 0.208 115 Q C -0.872 175.116 176.000 -0.021 0.000 0.934 115 Q CA 0.057 55.835 55.803 -0.041 0.000 0.951 115 Q CB 0.134 28.834 28.738 -0.063 0.000 1.017 115 Q HN 0.345 nan 8.270 nan 0.000 0.490 116 D N 0.049 120.442 120.400 -0.011 0.000 2.706 116 D HA -0.232 4.408 4.640 -0.000 0.000 0.230 116 D C 0.089 176.388 176.300 -0.001 0.000 1.184 116 D CA 0.631 54.629 54.000 -0.003 0.000 0.628 116 D CB -0.637 40.161 40.800 -0.003 0.000 1.019 116 D HN 0.296 nan 8.370 nan 0.000 0.415 117 R N -0.381 120.118 120.500 -0.001 0.000 2.472 117 R HA 0.296 4.636 4.340 -0.000 0.000 0.279 117 R C 0.241 176.542 176.300 0.002 0.000 0.953 117 R CA -0.378 55.722 56.100 0.001 0.000 1.088 117 R CB 0.840 31.137 30.300 -0.004 0.000 1.197 117 R HN 0.291 nan 8.270 nan 0.000 0.536 118 L N 2.593 123.821 121.223 0.009 0.000 2.360 118 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 118 L C -0.390 176.485 176.870 0.008 0.000 1.066 118 L CA -0.517 54.331 54.840 0.014 0.000 0.929 118 L CB 0.855 42.939 42.059 0.043 0.000 1.306 118 L HN 0.084 nan 8.230 nan 0.000 0.434 119 I N 4.342 124.915 120.570 0.005 0.000 2.397 119 I HA 0.009 4.179 4.170 -0.000 0.000 0.291 119 I C 0.717 176.845 176.117 0.018 0.000 1.125 119 I CA 0.202 61.511 61.300 0.015 0.000 1.961 119 I CB -0.108 37.910 38.000 0.031 0.000 1.508 119 I HN 0.164 nan 8.210 nan 0.000 0.886 120 V N 6.196 126.112 119.914 0.003 0.000 2.599 120 V HA 0.234 4.354 4.120 -0.000 0.000 0.300 120 V C 0.423 176.522 176.094 0.010 0.000 1.034 120 V CA 0.376 62.673 62.300 -0.005 0.000 1.115 120 V CB 1.121 32.919 31.823 -0.042 0.000 0.934 120 V HN 0.471 nan 8.190 nan 0.000 0.485 121 V N 3.425 123.356 119.914 0.028 0.000 3.089 121 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 121 V C -1.487 174.628 176.094 0.034 0.000 1.433 121 V CA -0.697 61.626 62.300 0.039 0.000 1.025 121 V CB 2.155 34.028 31.823 0.082 0.000 1.077 121 V HN 0.860 nan 8.190 nan 0.000 0.478 122 E N 0.581 120.804 120.200 0.037 0.000 2.265 122 E HA 0.667 5.017 4.350 -0.000 0.000 0.262 122 E C -1.262 175.361 176.600 0.039 0.000 0.889 122 E CA -0.783 55.634 56.400 0.029 0.000 0.789 122 E CB 1.341 31.045 29.700 0.007 0.000 1.221 122 E HN 0.708 nan 8.360 nan 0.000 0.414 123 K N 2.167 122.603 120.400 0.060 0.000 6.451 123 K HA -0.159 4.161 4.320 -0.000 0.000 0.695 123 K C -1.494 175.164 176.600 0.096 0.000 1.739 123 K CA 0.305 56.631 56.287 0.066 0.000 1.661 123 K CB -0.702 31.812 32.500 0.023 0.000 1.886 123 K HN 0.695 nan 8.250 nan 0.000 0.334 124 F N 1.949 121.895 119.950 -0.006 0.000 2.477 124 F HA 0.598 5.125 4.527 -0.000 0.000 0.335 124 F C 0.059 175.861 175.800 0.003 0.000 1.130 124 F CA -0.354 57.644 58.000 -0.004 0.000 0.948 124 F CB 1.773 40.768 39.000 -0.008 0.000 1.154 124 F HN 0.371 nan 8.300 nan 0.000 0.439 125 S N 3.712 119.525 115.700 0.188 0.000 2.636 125 S HA 0.738 5.208 4.470 -0.000 0.000 0.266 125 S C -2.260 172.381 174.600 0.068 0.000 1.147 125 S CA -0.537 57.778 58.200 0.190 0.000 0.815 125 S CB 1.111 64.377 63.200 0.109 0.000 1.119 125 S HN 0.711 nan 8.310 nan 0.000 0.470 126 V N 1.946 121.911 119.914 0.086 0.000 3.001 126 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 126 V C 0.244 176.359 176.094 0.035 0.000 1.099 126 V CA -0.435 61.894 62.300 0.047 0.000 0.989 126 V CB 1.932 33.799 31.823 0.074 0.000 1.040 126 V HN 1.017 nan 8.190 nan 0.000 0.434 127 E N 2.782 122.992 120.200 0.017 0.000 1.999 127 E HA 0.169 4.519 4.350 -0.000 0.000 0.194 127 E C 0.586 177.199 176.600 0.022 0.000 0.995 127 E CA 1.543 57.952 56.400 0.015 0.000 0.825 127 E CB -0.384 29.319 29.700 0.005 0.000 0.777 127 E HN 0.813 nan 8.360 nan 0.000 0.459 128 A N 1.070 123.902 122.820 0.020 0.000 2.356 128 A HA 0.537 4.857 4.320 -0.000 0.000 0.323 128 A C -2.501 175.097 177.584 0.023 0.000 1.119 128 A CA -1.794 50.255 52.037 0.020 0.000 0.790 128 A CB 0.919 19.927 19.000 0.013 0.000 1.273 128 A HN -0.103 nan 8.150 nan 0.000 0.452 129 P HA 0.094 nan 4.420 nan 0.000 0.254 129 P C -0.949 176.356 177.300 0.009 0.000 1.467 129 P CA 0.772 63.880 63.100 0.014 0.000 1.281 129 P CB -0.125 31.578 31.700 0.005 0.000 1.754 130 K N 1.551 121.960 120.400 0.016 0.000 2.668 130 K HA 0.142 4.462 4.320 -0.000 0.000 0.246 130 K C 1.186 177.799 176.600 0.021 0.000 0.976 130 K CA -0.160 56.135 56.287 0.013 0.000 0.902 130 K CB 1.374 33.882 32.500 0.013 0.000 1.172 130 K HN 0.200 nan 8.250 nan 0.000 0.452 131 T N -0.855 113.709 114.554 0.017 0.000 2.822 131 T HA -0.234 4.116 4.350 -0.000 0.000 0.270 131 T C 1.675 176.394 174.700 0.031 0.000 1.064 131 T CA 1.379 63.495 62.100 0.026 0.000 1.131 131 T CB 0.138 69.018 68.868 0.020 0.000 0.858 131 T HN 0.555 nan 8.240 nan 0.000 0.483 132 K N 0.928 121.342 120.400 0.023 0.000 2.026 132 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 132 K C 2.303 178.917 176.600 0.023 0.000 1.048 132 K CA 1.116 57.415 56.287 0.021 0.000 0.929 132 K CB -0.430 32.079 32.500 0.014 0.000 0.713 132 K HN 0.400 nan 8.250 nan 0.000 0.439 133 L N 0.655 121.891 121.223 0.023 0.000 1.943 133 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 133 L C 2.516 179.406 176.870 0.033 0.000 1.074 133 L CA 1.017 55.869 54.840 0.021 0.000 0.759 133 L CB -0.819 41.252 42.059 0.021 0.000 0.888 133 L HN 0.300 nan 8.230 nan 0.000 0.433 134 L N 0.509 121.764 121.223 0.054 0.000 2.010 134 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 134 L C 2.662 179.579 176.870 0.079 0.000 1.077 134 L CA 2.296 57.189 54.840 0.089 0.000 0.773 134 L CB -1.121 41.001 42.059 0.104 0.000 0.892 134 L HN 0.267 nan 8.230 nan 0.000 0.436 135 A N -1.311 121.545 122.820 0.060 0.000 1.903 135 A HA -0.356 3.964 4.320 -0.000 0.000 0.219 135 A C 2.263 179.874 177.584 0.044 0.000 1.191 135 A CA 2.267 54.336 52.037 0.053 0.000 0.638 135 A CB -0.828 18.197 19.000 0.041 0.000 0.823 135 A HN 0.654 nan 8.150 nan 0.000 0.451 136 Q N -0.166 119.652 119.800 0.031 0.000 1.993 136 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 136 Q C 2.055 178.064 176.000 0.014 0.000 0.984 136 Q CA 2.444 58.258 55.803 0.018 0.000 0.837 136 Q CB -0.371 28.372 28.738 0.008 0.000 0.902 136 Q HN 0.523 nan 8.270 nan 0.000 0.423 137 K N -0.019 120.387 120.400 0.009 0.000 2.077 137 K HA -0.192 4.128 4.320 -0.000 0.000 0.213 137 K C 1.891 178.504 176.600 0.022 0.000 1.051 137 K CA 2.023 58.300 56.287 -0.018 0.000 0.929 137 K CB -0.754 31.729 32.500 -0.030 0.000 0.715 137 K HN 0.347 nan 8.250 nan 0.000 0.451 138 L N 0.615 121.884 121.223 0.077 0.000 1.948 138 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 138 L C 2.649 179.553 176.870 0.057 0.000 1.074 138 L CA 2.051 56.949 54.840 0.096 0.000 0.753 138 L CB -0.825 41.295 42.059 0.100 0.000 0.888 138 L HN 0.299 nan 8.230 nan 0.000 0.432 139 K N 0.188 120.614 120.400 0.043 0.000 2.127 139 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 139 K C 1.609 178.221 176.600 0.021 0.000 1.050 139 K CA 2.478 58.783 56.287 0.030 0.000 0.929 139 K CB -0.234 32.280 32.500 0.023 0.000 0.715 139 K HN 0.321 nan 8.250 nan 0.000 0.457 140 D N 0.470 120.877 120.400 0.013 0.000 2.077 140 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 140 D C 1.792 178.096 176.300 0.006 0.000 0.989 140 D CA 1.637 55.638 54.000 0.001 0.000 0.831 140 D CB -0.267 40.523 40.800 -0.017 0.000 0.979 140 D HN 0.313 nan 8.370 nan 0.000 0.449 141 M N 0.251 119.858 119.600 0.012 0.000 2.748 141 M HA 0.150 4.630 4.480 -0.000 0.000 0.241 141 M C 0.441 176.763 176.300 0.038 0.000 1.080 141 M CA 0.312 55.628 55.300 0.026 0.000 1.068 141 M CB -0.141 32.489 32.600 0.048 0.000 1.536 141 M HN 0.029 nan 8.290 nan 0.000 0.540 142 A N 1.185 124.024 122.820 0.033 0.000 2.466 142 A HA -0.169 4.151 4.320 -0.000 0.000 0.295 142 A C -0.339 177.271 177.584 0.044 0.000 1.465 142 A CA 0.630 52.687 52.037 0.033 0.000 0.744 142 A CB -2.017 16.997 19.000 0.024 0.000 1.098 142 A HN 0.547 nan 8.150 nan 0.000 0.402 143 L N -0.141 121.117 121.223 0.058 0.000 2.410 143 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 143 L C 0.072 176.983 176.870 0.068 0.000 0.983 143 L CA -0.494 54.386 54.840 0.066 0.000 0.822 143 L CB 2.145 44.256 42.059 0.086 0.000 1.285 143 L HN 0.751 nan 8.230 nan 0.000 0.409 144 E N 1.068 121.307 120.200 0.064 0.000 2.366 144 E HA 0.353 4.703 4.350 -0.000 0.000 0.278 144 E C -1.243 175.411 176.600 0.089 0.000 0.923 144 E CA -0.900 55.542 56.400 0.070 0.000 0.761 144 E CB 2.241 31.974 29.700 0.055 0.000 1.231 144 E HN 0.470 nan 8.360 nan 0.000 0.443 145 D N 0.503 120.978 120.400 0.124 0.000 2.848 145 D HA -0.135 4.505 4.640 -0.000 0.000 0.245 145 D C -1.323 175.186 176.300 0.348 0.000 1.122 145 D CA 0.720 54.859 54.000 0.233 0.000 0.769 145 D CB -0.712 40.139 40.800 0.085 0.000 1.025 145 D HN 0.400 nan 8.370 nan 0.000 0.423 146 V N 1.238 121.275 119.914 0.205 0.000 3.019 146 V HA 0.398 4.518 4.120 -0.000 0.000 0.317 146 V C 1.189 176.958 176.094 -0.542 0.000 1.094 146 V CA -1.132 61.120 62.300 -0.079 0.000 1.000 146 V CB 1.813 33.588 31.823 -0.079 0.000 1.060 146 V HN 0.196 nan 8.190 nan 0.000 0.443 147 L N 1.780 122.648 121.223 -0.591 0.000 2.408 147 L HA 0.276 4.616 4.340 -0.000 0.000 0.215 147 L C 1.294 177.890 176.870 -0.457 0.000 1.081 147 L CA 0.950 55.348 54.840 -0.737 0.000 0.840 147 L CB -0.113 41.627 42.059 -0.532 0.000 1.002 147 L HN 0.758 nan 8.230 nan 0.000 0.468 148 I N 0.968 121.304 120.570 -0.391 0.000 6.170 148 I HA -0.291 3.878 4.170 -0.000 0.000 0.126 148 I C 0.807 176.717 176.117 -0.344 0.000 1.661 148 I CA 0.586 61.611 61.300 -0.459 0.000 2.441 148 I CB -2.460 35.209 38.000 -0.550 0.000 3.131 148 I HN 0.282 nan 8.210 nan 0.000 0.276 149 I N 2.110 122.527 120.570 -0.255 0.000 2.691 149 I HA 0.005 4.175 4.170 -0.000 0.000 0.288 149 I C 1.246 177.279 176.117 -0.140 0.000 1.143 149 I CA 0.611 61.806 61.300 -0.175 0.000 1.364 149 I CB 0.571 38.493 38.000 -0.130 0.000 1.435 149 I HN 0.452 nan 8.210 nan 0.000 0.551 150 T N 3.913 118.389 114.554 -0.130 0.000 2.816 150 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 150 T C 1.227 175.899 174.700 -0.046 0.000 0.993 150 T CA 0.092 62.145 62.100 -0.079 0.000 0.994 150 T CB 1.568 70.400 68.868 -0.060 0.000 1.025 150 T HN 0.718 nan 8.240 nan 0.000 0.529 151 G N 0.363 109.152 108.800 -0.019 0.000 2.492 151 G HA2 0.067 4.027 3.960 -0.000 0.000 0.214 151 G HA3 0.067 4.027 3.960 -0.000 0.000 0.214 151 G C 1.284 176.176 174.900 -0.013 0.000 1.147 151 G CA 0.760 45.854 45.100 -0.011 0.000 0.809 151 G HN 0.706 nan 8.290 nan 0.000 0.533 152 E N -1.066 119.128 120.200 -0.010 0.000 2.406 152 E HA 0.276 4.626 4.350 -0.000 0.000 0.204 152 E C 0.709 177.296 176.600 -0.022 0.000 0.820 152 E CA -0.233 56.160 56.400 -0.011 0.000 1.136 152 E CB 0.189 29.890 29.700 0.003 0.000 1.129 152 E HN 0.322 nan 8.360 nan 0.000 0.530 153 L N 1.364 122.578 121.223 -0.014 0.000 0.588 153 L HA -0.135 4.205 4.340 -0.000 0.000 0.356 153 L C -2.065 174.807 176.870 0.004 0.000 1.005 153 L CA 0.653 55.481 54.840 -0.019 0.000 1.223 153 L CB -0.023 41.986 42.059 -0.083 0.000 0.021 153 L HN 0.413 nan 8.230 nan 0.000 0.093 154 D N 3.499 123.925 120.400 0.044 0.000 2.896 154 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 154 D C 0.071 176.460 176.300 0.147 0.000 1.188 154 D CA -0.607 53.437 54.000 0.073 0.000 0.879 154 D CB 1.602 42.445 40.800 0.072 0.000 1.553 154 D HN 0.690 nan 8.370 nan 0.000 0.515 155 E N 1.463 121.766 120.200 0.172 0.000 2.393 155 E HA -0.197 4.153 4.350 -0.000 0.000 0.201 155 E C 1.043 177.769 176.600 0.209 0.000 1.025 155 E CA 0.802 57.387 56.400 0.309 0.000 0.856 155 E CB -0.028 29.819 29.700 0.246 0.000 0.771 155 E HN 0.537 nan 8.360 nan 0.000 0.526 156 N N 0.585 119.369 118.700 0.139 0.000 2.092 156 N HA -0.135 4.605 4.740 -0.000 0.000 0.189 156 N C 1.741 177.312 175.510 0.101 0.000 1.040 156 N CA 0.653 53.758 53.050 0.092 0.000 0.845 156 N CB -0.095 38.435 38.487 0.072 0.000 1.017 156 N HN 0.093 nan 8.380 nan 0.000 0.426 157 L N -0.119 121.184 121.223 0.132 0.000 2.275 157 L HA 0.104 4.444 4.340 -0.000 0.000 0.215 157 L C 1.695 178.675 176.870 0.183 0.000 1.119 157 L CA 1.331 56.259 54.840 0.146 0.000 0.790 157 L CB -0.798 41.359 42.059 0.163 0.000 0.919 157 L HN 0.312 nan 8.230 nan 0.000 0.443 158 F N -1.116 118.851 119.950 0.028 0.000 2.163 158 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 158 F C 1.945 177.759 175.800 0.024 0.000 1.094 158 F CA 0.742 58.752 58.000 0.018 0.000 1.290 158 F CB 0.104 39.112 39.000 0.014 0.000 1.017 158 F HN 0.119 nan 8.300 nan 0.000 0.483 159 L N 1.057 122.198 121.223 -0.136 0.000 2.187 159 L HA -0.035 4.305 4.340 -0.000 0.000 0.213 159 L C 1.553 178.337 176.870 -0.143 0.000 1.100 159 L CA 1.202 55.901 54.840 -0.234 0.000 0.765 159 L CB -1.591 40.411 42.059 -0.094 0.000 0.904 159 L HN 0.171 nan 8.230 nan 0.000 0.437 160 A N -2.340 120.457 122.820 -0.039 0.000 2.332 160 A HA 0.516 4.836 4.320 -0.000 0.000 0.258 160 A C 1.462 179.052 177.584 0.009 0.000 1.087 160 A CA 0.276 52.316 52.037 0.005 0.000 0.802 160 A CB 0.269 19.303 19.000 0.057 0.000 1.042 160 A HN 0.709 nan 8.150 nan 0.000 0.489 161 A N -0.082 122.755 122.820 0.027 0.000 4.414 161 A HA -0.223 4.097 4.320 -0.000 0.000 0.259 161 A C 1.618 179.216 177.584 0.022 0.000 0.774 161 A CA 1.702 53.767 52.037 0.045 0.000 1.184 161 A CB -1.611 17.430 19.000 0.069 0.000 1.070 161 A HN 0.951 nan 8.150 nan 0.000 0.747 162 R N 0.204 120.671 120.500 -0.054 0.000 2.526 162 R HA 0.044 4.384 4.340 -0.000 0.000 0.223 162 R C 0.731 176.999 176.300 -0.052 0.000 1.250 162 R CA 1.018 57.050 56.100 -0.113 0.000 1.227 162 R CB -0.756 29.354 30.300 -0.316 0.000 1.109 162 R HN 0.700 nan 8.270 nan 0.000 0.499 163 N N -0.553 118.145 118.700 -0.002 0.000 1.872 163 N HA 0.040 4.780 4.740 -0.000 0.000 0.223 163 N C -1.017 174.522 175.510 0.048 0.000 1.424 163 N CA -0.131 52.928 53.050 0.015 0.000 0.710 163 N CB 0.641 39.128 38.487 -0.001 0.000 1.074 163 N HN 0.104 nan 8.380 nan 0.000 0.544 164 L N 2.287 123.549 121.223 0.065 0.000 2.262 164 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 164 L C 1.504 178.448 176.870 0.124 0.000 1.035 164 L CA -0.459 54.435 54.840 0.090 0.000 0.820 164 L CB 1.300 43.407 42.059 0.080 0.000 1.204 164 L HN 0.174 nan 8.230 nan 0.000 0.424 165 H N 3.883 122.974 119.070 0.034 0.000 2.466 165 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 165 H C 0.135 175.475 175.328 0.020 0.000 1.113 165 H CA 1.589 57.648 56.048 0.018 0.000 1.273 165 H CB 0.250 30.009 29.762 -0.005 0.000 1.371 165 H HN 0.423 nan 8.280 nan 0.000 0.528 166 K N 0.356 120.701 120.400 -0.092 0.000 2.602 166 K HA 0.473 4.793 4.320 -0.000 0.000 0.201 166 K C -1.335 175.390 176.600 0.208 0.000 1.070 166 K CA -0.308 55.931 56.287 -0.080 0.000 1.026 166 K CB 1.471 33.925 32.500 -0.076 0.000 1.534 166 K HN 0.054 nan 8.250 nan 0.000 0.560 167 V N 1.025 121.172 119.914 0.388 0.000 2.700 167 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 167 V C -2.468 173.727 176.094 0.169 0.000 1.817 167 V CA -0.742 61.711 62.300 0.254 0.000 0.832 167 V CB 1.923 33.807 31.823 0.101 0.000 1.340 167 V HN 0.654 nan 8.190 nan 0.000 0.479 168 D N 4.593 124.989 120.400 -0.007 0.000 2.616 168 D HA 0.424 5.064 4.640 -0.000 0.000 0.238 168 D C -0.374 175.886 176.300 -0.066 0.000 1.354 168 D CA 0.114 54.137 54.000 0.038 0.000 0.970 168 D CB 2.122 42.994 40.800 0.119 0.000 1.369 168 D HN 1.084 nan 8.370 nan 0.000 0.585 169 V N 2.544 122.470 119.914 0.021 0.000 2.341 169 V HA 0.498 4.618 4.120 -0.000 0.000 0.248 169 V C 0.668 176.712 176.094 -0.084 0.000 1.107 169 V CA -0.424 61.847 62.300 -0.048 0.000 1.069 169 V CB -0.653 31.190 31.823 0.033 0.000 1.177 169 V HN 0.292 nan 8.190 nan 0.000 0.492 170 R N 2.637 123.057 120.500 -0.132 0.000 2.607 170 R HA 0.509 4.849 4.340 -0.000 0.000 0.261 170 R C 0.140 176.359 176.300 -0.134 0.000 1.051 170 R CA -0.577 55.439 56.100 -0.140 0.000 1.110 170 R CB 0.853 31.087 30.300 -0.110 0.000 1.158 170 R HN 0.831 nan 8.270 nan 0.000 0.543 171 D N -0.362 119.964 120.400 -0.124 0.000 2.398 171 D HA 0.233 4.873 4.640 -0.000 0.000 0.264 171 D C 0.612 176.873 176.300 -0.064 0.000 1.263 171 D CA 0.381 54.325 54.000 -0.093 0.000 1.037 171 D CB 0.792 41.540 40.800 -0.087 0.000 1.101 171 D HN 0.411 nan 8.370 nan 0.000 0.551 172 A N -1.029 121.766 122.820 -0.042 0.000 1.844 172 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 172 A C 2.069 179.645 177.584 -0.013 0.000 1.221 172 A CA 2.022 54.045 52.037 -0.024 0.000 0.607 172 A CB -1.353 17.641 19.000 -0.010 0.000 0.878 172 A HN 0.688 nan 8.150 nan 0.000 0.451 173 T N -1.927 112.623 114.554 -0.006 0.000 2.915 173 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 173 T C 1.560 176.271 174.700 0.018 0.000 1.071 173 T CA 1.151 63.258 62.100 0.012 0.000 1.132 173 T CB -0.663 68.213 68.868 0.013 0.000 0.878 173 T HN 0.474 nan 8.240 nan 0.000 0.479 174 G N 0.845 109.641 108.800 -0.006 0.000 3.155 174 G HA2 0.273 4.233 3.960 -0.000 0.000 0.213 174 G HA3 0.273 4.233 3.960 -0.000 0.000 0.213 174 G C 0.425 175.327 174.900 0.003 0.000 1.196 174 G CA -0.550 44.547 45.100 -0.005 0.000 0.846 174 G HN 0.624 nan 8.290 nan 0.000 0.516 175 I N -0.234 120.340 120.570 0.007 0.000 3.292 175 I HA 0.116 4.286 4.170 -0.000 0.000 0.279 175 I C -0.462 175.670 176.117 0.024 0.000 1.268 175 I CA 0.169 61.465 61.300 -0.006 0.000 1.342 175 I CB 0.923 38.913 38.000 -0.016 0.000 1.366 175 I HN 0.009 nan 8.210 nan 0.000 0.615 176 D N 5.262 125.648 120.400 -0.023 0.000 2.990 176 D HA 0.309 4.949 4.640 -0.000 0.000 0.227 176 D C -2.381 173.829 176.300 -0.149 0.000 1.249 176 D CA -1.661 52.292 54.000 -0.079 0.000 0.891 176 D CB 2.448 43.185 40.800 -0.105 0.000 1.647 176 D HN 0.088 nan 8.370 nan 0.000 0.530 177 P HA -0.136 nan 4.420 nan 0.000 0.211 177 P C 1.587 178.779 177.300 -0.180 0.000 1.179 177 P CA 0.607 63.620 63.100 -0.145 0.000 0.910 177 P CB 0.358 32.027 31.700 -0.052 0.000 0.785 178 V N -0.514 119.196 119.914 -0.340 0.000 2.490 178 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 178 V C 2.119 178.161 176.094 -0.085 0.000 1.061 178 V CA 2.400 64.583 62.300 -0.195 0.000 1.064 178 V CB -1.174 30.511 31.823 -0.230 0.000 0.670 178 V HN 0.088 nan 8.190 nan 0.000 0.461 179 S N 0.123 115.765 115.700 -0.096 0.000 2.355 179 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 179 S C 1.761 176.402 174.600 0.068 0.000 1.031 179 S CA 1.737 59.971 58.200 0.057 0.000 0.993 179 S CB -0.350 62.861 63.200 0.019 0.000 0.859 179 S HN 0.595 nan 8.310 nan 0.000 0.453 180 L N 0.860 122.074 121.223 -0.016 0.000 2.129 180 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 180 L C 2.024 178.908 176.870 0.024 0.000 1.087 180 L CA 1.232 56.062 54.840 -0.016 0.000 0.757 180 L CB -0.719 41.318 42.059 -0.037 0.000 0.896 180 L HN 0.326 nan 8.230 nan 0.000 0.434 181 I N -0.651 119.938 120.570 0.032 0.000 2.716 181 I HA -0.012 4.158 4.170 -0.000 0.000 0.259 181 I C 1.656 177.812 176.117 0.064 0.000 1.172 181 I CA -0.064 61.259 61.300 0.039 0.000 1.478 181 I CB -0.189 37.834 38.000 0.039 0.000 1.104 181 I HN 0.108 nan 8.210 nan 0.000 0.439 182 A N 0.551 123.436 122.820 0.109 0.000 2.310 182 A HA 0.459 4.779 4.320 -0.000 0.000 0.260 182 A C 0.033 177.792 177.584 0.291 0.000 1.112 182 A CA -0.240 51.869 52.037 0.120 0.000 0.804 182 A CB -0.066 18.996 19.000 0.104 0.000 1.081 182 A HN 0.204 nan 8.150 nan 0.000 0.499 183 F N -2.070 117.849 119.950 -0.052 0.000 2.183 183 F HA -0.213 4.314 4.527 -0.000 0.000 0.318 183 F C 0.983 176.757 175.800 -0.043 0.000 0.132 183 F CA 1.232 59.198 58.000 -0.057 0.000 0.912 183 F CB -0.612 38.352 39.000 -0.059 0.000 4.135 183 F HN 0.710 nan 8.300 nan 0.000 0.137 184 D N -0.164 120.349 120.400 0.188 0.000 2.323 184 D HA 0.147 4.787 4.640 -0.000 0.000 0.218 184 D C 0.286 176.628 176.300 0.071 0.000 0.973 184 D CA 1.156 55.209 54.000 0.088 0.000 0.890 184 D CB 0.331 41.168 40.800 0.062 0.000 1.011 184 D HN 0.288 nan 8.370 nan 0.000 0.499 185 K N -0.326 120.120 120.400 0.076 0.000 2.509 185 K HA 0.473 4.793 4.320 -0.000 0.000 0.266 185 K C -1.685 174.893 176.600 -0.037 0.000 0.987 185 K CA -0.680 55.619 56.287 0.020 0.000 0.868 185 K CB 3.668 36.177 32.500 0.016 0.000 1.421 185 K HN -0.228 nan 8.250 nan 0.000 0.444 186 V N 3.545 123.424 119.914 -0.058 0.000 2.409 186 V HA 0.214 4.334 4.120 -0.000 0.000 0.290 186 V C 0.440 176.480 176.094 -0.089 0.000 1.017 186 V CA -0.428 61.802 62.300 -0.116 0.000 0.841 186 V CB 1.274 33.037 31.823 -0.100 0.000 1.003 186 V HN 0.671 nan 8.190 nan 0.000 0.426 187 V N 6.360 126.195 119.914 -0.131 0.000 2.220 187 V HA -0.077 4.043 4.120 -0.000 0.000 0.242 187 V C 1.310 177.366 176.094 -0.063 0.000 1.041 187 V CA 2.147 64.390 62.300 -0.095 0.000 0.990 187 V CB -0.625 31.074 31.823 -0.207 0.000 0.634 187 V HN 1.300 nan 8.190 nan 0.000 0.452 188 M N 0.183 119.725 119.600 -0.098 0.000 4.047 188 M HA -0.151 4.329 4.480 -0.000 0.000 0.157 188 M C -0.038 176.254 176.300 -0.014 0.000 1.532 188 M CA 0.871 56.140 55.300 -0.051 0.000 1.097 188 M CB -0.675 31.916 32.600 -0.014 0.000 1.346 188 M HN 0.753 nan 8.290 nan 0.000 0.190 189 T N 2.842 117.393 114.554 -0.004 0.000 2.910 189 T HA 0.893 5.243 4.350 -0.000 0.000 0.279 189 T C 1.101 175.802 174.700 0.002 0.000 0.989 189 T CA -0.264 61.849 62.100 0.022 0.000 0.968 189 T CB 1.325 70.221 68.868 0.046 0.000 1.135 189 T HN 1.291 nan 8.240 nan 0.000 0.562 190 A N 0.498 123.319 122.820 0.002 0.000 1.835 190 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 190 A C 2.101 179.679 177.584 -0.010 0.000 1.199 190 A CA 1.936 53.964 52.037 -0.016 0.000 0.615 190 A CB -1.428 17.564 19.000 -0.013 0.000 0.838 190 A HN 1.045 nan 8.150 nan 0.000 0.444 191 D N 0.098 120.498 120.400 0.000 0.000 2.190 191 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 191 D C 1.959 178.262 176.300 0.005 0.000 0.992 191 D CA 1.500 55.502 54.000 0.003 0.000 0.854 191 D CB -0.078 40.727 40.800 0.007 0.000 0.936 191 D HN 0.349 nan 8.370 nan 0.000 0.462 192 A N 0.519 123.342 122.820 0.005 0.000 1.840 192 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 192 A C 2.665 180.266 177.584 0.029 0.000 1.198 192 A CA 1.423 53.465 52.037 0.009 0.000 0.608 192 A CB -0.960 18.039 19.000 -0.003 0.000 0.839 192 A HN 0.178 nan 8.150 nan 0.000 0.443 193 V N 0.623 120.551 119.914 0.024 0.000 2.370 193 V HA -0.351 3.769 4.120 -0.000 0.000 0.252 193 V C 2.553 178.677 176.094 0.051 0.000 1.068 193 V CA 2.606 64.930 62.300 0.040 0.000 1.061 193 V CB -0.791 30.979 31.823 -0.088 0.000 0.656 193 V HN 0.686 nan 8.190 nan 0.000 0.455 194 K N -0.398 120.011 120.400 0.015 0.000 2.032 194 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 194 K C 2.277 178.902 176.600 0.042 0.000 1.048 194 K CA 1.928 58.226 56.287 0.019 0.000 0.927 194 K CB -0.118 32.385 32.500 0.005 0.000 0.712 194 K HN 0.611 nan 8.250 nan 0.000 0.441 195 Q N -0.193 119.630 119.800 0.038 0.000 2.020 195 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 195 Q C 2.060 178.091 176.000 0.051 0.000 0.974 195 Q CA 1.551 57.375 55.803 0.036 0.000 0.829 195 Q CB -0.062 28.689 28.738 0.021 0.000 0.894 195 Q HN 0.106 nan 8.270 nan 0.000 0.433 196 V N 1.546 121.503 119.914 0.071 0.000 2.660 196 V HA -0.282 3.838 4.120 -0.000 0.000 0.257 196 V C 2.139 178.297 176.094 0.107 0.000 1.088 196 V CA 2.016 64.362 62.300 0.076 0.000 1.106 196 V CB -0.662 31.239 31.823 0.130 0.000 0.686 196 V HN 0.353 nan 8.190 nan 0.000 0.481 197 E N 0.700 121.001 120.200 0.169 0.000 2.016 197 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 197 E C 2.225 178.878 176.600 0.088 0.000 0.985 197 E CA 1.433 57.951 56.400 0.196 0.000 0.802 197 E CB -0.195 29.605 29.700 0.166 0.000 0.762 197 E HN 0.650 nan 8.360 nan 0.000 0.448 198 E N 0.765 121.000 120.200 0.058 0.000 2.028 198 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 198 E C 2.299 178.911 176.600 0.021 0.000 0.988 198 E CA 1.261 57.681 56.400 0.034 0.000 0.799 198 E CB -0.818 28.898 29.700 0.027 0.000 0.755 198 E HN 0.393 nan 8.360 nan 0.000 0.447 199 M N 0.650 120.261 119.600 0.018 0.000 2.204 199 M HA -0.180 4.300 4.480 -0.000 0.000 0.255 199 M C 0.671 176.965 176.300 -0.011 0.000 1.073 199 M CA 1.389 56.693 55.300 0.007 0.000 1.084 199 M CB -0.053 32.549 32.600 0.003 0.000 1.289 199 M HN -0.016 nan 8.290 nan 0.000 0.419 200 L N 0.873 122.074 121.223 -0.036 0.000 2.473 200 L HA 0.269 4.609 4.340 -0.000 0.000 0.268 200 L C 0.930 177.777 176.870 -0.038 0.000 1.215 200 L CA 0.923 55.721 54.840 -0.071 0.000 0.823 200 L CB -0.449 41.531 42.059 -0.131 0.000 1.099 200 L HN 0.730 nan 8.230 nan 0.000 0.483 201 A N 0.000 122.793 122.820 -0.045 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 201 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486