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 3lbf_1_B DATA FIRST_RESID 2 DATA SEQUENCE VSRRVQALLD QLRAQGIQDE QVLNALAAVP REKFVDEAFE QKAWDNIALP DATA SEQUENCE IGQGQTISQP YMVARMTELL ELTPQSRVLE IGTGSGYQTA ILAHLVQHVC DATA SEQUENCE SVERIKGLQW QARRRLKNLD LHNVSTRHGD GWQGWQARAP FDAIIVTAAP DATA SEQUENCE PEIPTALMTQ LDEGGILVLP VGEEHQYLKR VRRRGGEFII DTVEAVRFVP DATA SEQUENCE LVKGELA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.008 176.094 -0.144 0.000 1.182 2 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 2 V CB 0.000 31.747 31.823 -0.126 0.000 1.184 3 S N 3.545 119.124 115.700 -0.201 0.000 2.580 3 S HA 0.562 5.035 4.470 0.006 0.000 0.266 3 S C 1.585 176.075 174.600 -0.184 0.000 1.354 3 S CA 1.183 59.272 58.200 -0.185 0.000 1.008 3 S CB 1.312 64.379 63.200 -0.222 0.000 0.898 3 S HN 2.497 nan 8.310 nan 0.000 0.555 4 R N 1.271 121.695 120.500 -0.127 0.000 2.117 4 R HA -0.087 4.257 4.340 0.006 0.000 0.243 4 R C 2.597 178.826 176.300 -0.117 0.000 1.143 4 R CA 2.155 58.197 56.100 -0.097 0.000 0.968 4 R CB -1.944 28.320 30.300 -0.060 0.000 0.863 4 R HN 0.669 nan 8.270 nan 0.000 0.444 5 R N -0.183 120.221 120.500 -0.161 0.000 2.080 5 R HA -0.104 4.239 4.340 0.006 0.000 0.236 5 R C 2.655 178.797 176.300 -0.263 0.000 1.137 5 R CA 1.937 57.933 56.100 -0.173 0.000 0.943 5 R CB -1.251 28.916 30.300 -0.221 0.000 0.846 5 R HN 0.543 nan 8.270 nan 0.000 0.431 6 V N 0.627 120.210 119.914 -0.551 0.000 2.261 6 V HA -0.244 3.880 4.120 0.006 0.000 0.246 6 V C 2.694 178.660 176.094 -0.212 0.000 1.047 6 V CA 2.388 64.314 62.300 -0.624 0.000 1.015 6 V CB -0.857 30.468 31.823 -0.830 0.000 0.642 6 V HN 0.460 nan 8.190 nan 0.000 0.446 7 Q N 0.818 120.517 119.800 -0.168 0.000 2.135 7 Q HA -0.181 4.163 4.340 0.006 0.000 0.204 7 Q C 2.075 178.056 176.000 -0.031 0.000 0.981 7 Q CA 2.304 58.061 55.803 -0.077 0.000 0.856 7 Q CB -0.683 28.012 28.738 -0.071 0.000 0.902 7 Q HN 0.608 nan 8.270 nan 0.000 0.425 8 A N -0.149 122.653 122.820 -0.030 0.000 1.972 8 A HA -0.124 4.200 4.320 0.006 0.000 0.219 8 A C 1.963 179.574 177.584 0.045 0.000 1.169 8 A CA 1.411 53.453 52.037 0.007 0.000 0.635 8 A CB -0.715 18.290 19.000 0.008 0.000 0.810 8 A HN 0.472 nan 8.150 nan 0.000 0.446 9 L N -0.196 121.075 121.223 0.079 0.000 2.005 9 L HA -0.081 4.263 4.340 0.006 0.000 0.207 9 L C 2.170 179.110 176.870 0.117 0.000 1.072 9 L CA 1.542 56.467 54.840 0.140 0.000 0.744 9 L CB -0.598 41.626 42.059 0.275 0.000 0.895 9 L HN 0.266 nan 8.230 nan 0.000 0.433 10 L N -0.166 121.118 121.223 0.101 0.000 2.021 10 L HA -0.298 4.046 4.340 0.006 0.000 0.215 10 L C 2.420 179.327 176.870 0.062 0.000 1.074 10 L CA 2.034 56.922 54.840 0.080 0.000 0.760 10 L CB -2.039 40.049 42.059 0.049 0.000 0.889 10 L HN 0.359 nan 8.230 nan 0.000 0.433 11 D N -0.287 120.139 120.400 0.042 0.000 2.123 11 D HA -0.192 4.452 4.640 0.006 0.000 0.196 11 D C 2.360 178.683 176.300 0.039 0.000 0.992 11 D CA 0.976 54.996 54.000 0.033 0.000 0.833 11 D CB -0.088 40.723 40.800 0.019 0.000 0.954 11 D HN 0.488 nan 8.370 nan 0.000 0.455 12 Q N -0.040 119.788 119.800 0.047 0.000 2.170 12 Q HA -0.067 4.277 4.340 0.006 0.000 0.203 12 Q C 2.496 178.529 176.000 0.055 0.000 0.976 12 Q CA 0.597 56.425 55.803 0.042 0.000 0.858 12 Q CB -0.033 28.733 28.738 0.047 0.000 0.907 12 Q HN 0.368 nan 8.270 nan 0.000 0.433 13 L N 0.028 121.304 121.223 0.089 0.000 2.156 13 L HA -0.135 4.209 4.340 0.006 0.000 0.208 13 L C 2.307 179.246 176.870 0.115 0.000 1.095 13 L CA 0.990 55.910 54.840 0.134 0.000 0.770 13 L CB -0.241 41.909 42.059 0.152 0.000 0.914 13 L HN 0.174 nan 8.230 nan 0.000 0.439 14 R N 0.214 120.759 120.500 0.075 0.000 2.090 14 R HA -0.019 4.325 4.340 0.006 0.000 0.228 14 R C 2.376 178.703 176.300 0.045 0.000 1.110 14 R CA 1.061 57.197 56.100 0.059 0.000 0.973 14 R CB -0.473 29.852 30.300 0.042 0.000 0.869 14 R HN 0.245 nan 8.270 nan 0.000 0.440 15 A N 0.972 123.811 122.820 0.031 0.000 2.186 15 A HA -0.205 4.118 4.320 0.006 0.000 0.219 15 A C 1.667 179.253 177.584 0.004 0.000 1.159 15 A CA 1.312 53.357 52.037 0.012 0.000 0.680 15 A CB -0.214 18.787 19.000 0.001 0.000 0.787 15 A HN 0.376 nan 8.150 nan 0.000 0.467 16 Q N -2.646 117.168 119.800 0.024 0.000 2.281 16 Q HA 0.330 4.674 4.340 0.006 0.000 0.215 16 Q C 1.005 177.079 176.000 0.124 0.000 0.867 16 Q CA 0.404 56.221 55.803 0.023 0.000 0.940 16 Q CB 0.676 29.384 28.738 -0.051 0.000 1.111 16 Q HN 0.819 nan 8.270 nan 0.000 0.513 17 G N 0.862 109.726 108.800 0.107 0.000 2.175 17 G HA2 -0.147 3.816 3.960 0.006 0.000 0.182 17 G HA3 -0.147 3.816 3.960 0.006 0.000 0.182 17 G C -0.031 174.925 174.900 0.093 0.000 1.003 17 G CA -0.583 44.575 45.100 0.097 0.000 0.666 17 G HN 0.183 nan 8.290 nan 0.000 0.506 18 I N 2.142 122.774 120.570 0.104 0.000 2.278 18 I HA 0.452 4.626 4.170 0.006 0.000 0.300 18 I C 1.466 177.614 176.117 0.051 0.000 1.174 18 I CA 0.988 62.333 61.300 0.074 0.000 1.347 18 I CB -0.531 37.519 38.000 0.083 0.000 1.473 18 I HN 0.448 nan 8.210 nan 0.000 0.595 19 Q N 3.379 123.203 119.800 0.040 0.000 2.319 19 Q HA 0.009 4.353 4.340 0.006 0.000 0.202 19 Q C 0.667 176.680 176.000 0.022 0.000 0.896 19 Q CA 0.183 56.004 55.803 0.030 0.000 0.942 19 Q CB -0.098 28.656 28.738 0.027 0.000 1.083 19 Q HN 0.580 nan 8.270 nan 0.000 0.510 20 D N 0.894 121.306 120.400 0.020 0.000 2.398 20 D HA 0.253 4.897 4.640 0.006 0.000 0.250 20 D C 1.406 177.713 176.300 0.011 0.000 1.287 20 D CA 0.735 54.742 54.000 0.013 0.000 0.992 20 D CB 0.617 41.421 40.800 0.007 0.000 1.071 20 D HN 0.557 nan 8.370 nan 0.000 0.514 21 E N 2.784 122.990 120.200 0.011 0.000 2.108 21 E HA -0.365 3.989 4.350 0.006 0.000 0.203 21 E C 1.974 178.577 176.600 0.005 0.000 1.022 21 E CA 2.606 59.011 56.400 0.008 0.000 0.823 21 E CB -1.161 28.544 29.700 0.007 0.000 0.744 21 E HN 0.697 nan 8.360 nan 0.000 0.456 22 Q N -0.221 119.582 119.800 0.005 0.000 2.079 22 Q HA 0.073 4.417 4.340 0.006 0.000 0.200 22 Q C 2.723 178.722 176.000 -0.002 0.000 0.974 22 Q CA 1.751 57.556 55.803 0.004 0.000 0.840 22 Q CB -0.860 27.882 28.738 0.007 0.000 0.898 22 Q HN 0.616 nan 8.270 nan 0.000 0.430 23 V N 0.426 120.338 119.914 -0.003 0.000 2.453 23 V HA -0.217 3.907 4.120 0.006 0.000 0.247 23 V C 2.603 178.695 176.094 -0.004 0.000 1.048 23 V CA 1.686 63.980 62.300 -0.010 0.000 1.049 23 V CB -0.538 31.277 31.823 -0.013 0.000 0.672 23 V HN 0.610 nan 8.190 nan 0.000 0.457 24 L N -0.150 121.078 121.223 0.008 0.000 2.093 24 L HA -0.085 4.258 4.340 0.006 0.000 0.208 24 L C 2.402 179.279 176.870 0.011 0.000 1.085 24 L CA 1.762 56.615 54.840 0.021 0.000 0.755 24 L CB -1.860 40.213 42.059 0.024 0.000 0.904 24 L HN 0.544 nan 8.230 nan 0.000 0.435 25 N N 0.033 118.730 118.700 -0.006 0.000 2.166 25 N HA -0.096 4.648 4.740 0.006 0.000 0.186 25 N C 1.936 177.408 175.510 -0.063 0.000 1.019 25 N CA 1.540 54.575 53.050 -0.025 0.000 0.856 25 N CB -0.482 37.992 38.487 -0.023 0.000 0.993 25 N HN 0.462 nan 8.380 nan 0.000 0.426 26 A N 0.843 123.623 122.820 -0.066 0.000 1.877 26 A HA -0.057 4.267 4.320 0.006 0.000 0.216 26 A C 2.352 179.879 177.584 -0.095 0.000 1.186 26 A CA 0.944 52.907 52.037 -0.123 0.000 0.620 26 A CB -0.827 18.141 19.000 -0.054 0.000 0.822 26 A HN 0.235 nan 8.150 nan 0.000 0.443 27 L N -0.675 120.540 121.223 -0.014 0.000 2.042 27 L HA -0.236 4.107 4.340 0.006 0.000 0.210 27 L C 3.008 180.005 176.870 0.211 0.000 1.076 27 L CA 1.242 56.138 54.840 0.092 0.000 0.749 27 L CB -0.402 41.731 42.059 0.124 0.000 0.893 27 L HN 0.440 nan 8.230 nan 0.000 0.432 28 A N -0.681 122.206 122.820 0.112 0.000 2.066 28 A HA 0.015 4.339 4.320 0.006 0.000 0.218 28 A C 2.322 179.955 177.584 0.081 0.000 1.157 28 A CA 1.409 53.499 52.037 0.088 0.000 0.670 28 A CB -0.453 18.548 19.000 0.002 0.000 0.804 28 A HN 0.398 nan 8.150 nan 0.000 0.453 29 A N -0.939 121.875 122.820 -0.009 0.000 2.195 29 A HA 0.445 4.769 4.320 0.006 0.000 0.210 29 A C 0.570 178.152 177.584 -0.004 0.000 1.165 29 A CA 0.301 52.280 52.037 -0.096 0.000 0.806 29 A CB 0.039 18.821 19.000 -0.363 0.000 0.847 29 A HN 0.237 nan 8.150 nan 0.000 0.482 30 V N 2.877 122.853 119.914 0.102 0.000 2.350 30 V HA 0.276 4.400 4.120 0.006 0.000 0.276 30 V C -2.458 173.889 176.094 0.422 0.000 1.028 30 V CA -1.765 60.678 62.300 0.238 0.000 0.860 30 V CB 1.266 33.138 31.823 0.081 0.000 0.990 30 V HN 0.255 nan 8.190 nan 0.000 0.453 31 P HA 0.197 nan 4.420 nan 0.000 0.268 31 P C 0.617 178.153 177.300 0.393 0.000 1.541 31 P CA -0.201 63.201 63.100 0.504 0.000 1.093 31 P CB 0.442 32.359 31.700 0.362 0.000 1.551 32 R N 4.155 124.617 120.500 -0.062 0.000 2.139 32 R HA -0.189 4.155 4.340 0.006 0.000 0.243 32 R C 2.049 178.233 176.300 -0.193 0.000 1.145 32 R CA 1.668 57.522 56.100 -0.410 0.000 0.976 32 R CB -0.152 29.377 30.300 -1.285 0.000 0.866 32 R HN 0.392 nan 8.270 nan 0.000 0.449 33 E N 1.143 121.261 120.200 -0.138 0.000 2.160 33 E HA -0.235 4.119 4.350 0.006 0.000 0.195 33 E C 0.850 177.467 176.600 0.028 0.000 0.991 33 E CA 1.344 57.739 56.400 -0.008 0.000 0.810 33 E CB -0.212 29.569 29.700 0.135 0.000 0.742 33 E HN 0.342 nan 8.360 nan 0.000 0.466 34 K N -0.191 120.233 120.400 0.040 0.000 2.515 34 K HA -0.022 4.302 4.320 0.006 0.000 0.196 34 K C 1.228 177.625 176.600 -0.339 0.000 1.038 34 K CA 0.555 56.752 56.287 -0.150 0.000 0.967 34 K CB -0.168 32.187 32.500 -0.242 0.000 0.780 34 K HN 0.236 nan 8.250 nan 0.000 0.483 35 F N 0.253 120.168 119.950 -0.058 0.000 2.695 35 F HA 0.016 4.547 4.527 0.006 0.000 0.303 35 F C 1.021 176.762 175.800 -0.098 0.000 1.091 35 F CA -0.568 57.392 58.000 -0.067 0.000 1.300 35 F CB 0.547 39.498 39.000 -0.081 0.000 1.071 35 F HN -0.263 nan 8.300 nan 0.000 0.578 36 V N -4.153 115.776 119.914 0.025 0.000 3.155 36 V HA 0.771 4.895 4.120 0.006 0.000 0.313 36 V C -0.174 175.959 176.094 0.066 0.000 1.162 36 V CA -0.815 61.488 62.300 0.005 0.000 1.048 36 V CB 0.498 32.282 31.823 -0.065 0.000 1.092 36 V HN -0.063 nan 8.190 nan 0.000 0.447 37 D N -0.428 120.062 120.400 0.150 0.000 2.423 37 D HA 0.441 5.085 4.640 0.006 0.000 0.238 37 D C 1.260 177.655 176.300 0.159 0.000 1.142 37 D CA 0.551 54.661 54.000 0.182 0.000 0.884 37 D CB 0.565 41.535 40.800 0.283 0.000 1.199 37 D HN 1.509 nan 8.370 nan 0.000 0.438 38 E N -0.597 119.649 120.200 0.076 0.000 2.267 38 E HA 0.115 4.468 4.350 0.006 0.000 0.197 38 E C 2.295 178.898 176.600 0.004 0.000 0.998 38 E CA 1.737 58.161 56.400 0.041 0.000 0.830 38 E CB -0.615 29.096 29.700 0.018 0.000 0.751 38 E HN 1.099 nan 8.360 nan 0.000 0.491 39 A N -0.977 121.816 122.820 -0.045 0.000 2.119 39 A HA 0.317 4.641 4.320 0.006 0.000 0.217 39 A C 1.488 178.838 177.584 -0.390 0.000 1.153 39 A CA 0.872 52.765 52.037 -0.239 0.000 0.692 39 A CB -0.297 18.483 19.000 -0.365 0.000 0.799 39 A HN 0.468 nan 8.150 nan 0.000 0.458 40 F N -0.476 119.467 119.950 -0.011 0.000 2.647 40 F HA 0.163 4.694 4.527 0.007 0.000 0.300 40 F C 1.851 177.644 175.800 -0.010 0.000 1.106 40 F CA -0.068 57.922 58.000 -0.017 0.000 1.313 40 F CB 0.313 39.292 39.000 -0.036 0.000 1.007 40 F HN 0.265 nan 8.300 nan 0.000 0.536 41 E N 1.491 121.760 120.200 0.115 0.000 2.065 41 E HA -0.346 4.008 4.350 0.006 0.000 0.201 41 E C 2.172 178.846 176.600 0.124 0.000 1.016 41 E CA 2.388 58.852 56.400 0.106 0.000 0.818 41 E CB -0.050 29.696 29.700 0.076 0.000 0.749 41 E HN 0.506 nan 8.360 nan 0.000 0.453 42 Q N 0.436 120.291 119.800 0.091 0.000 2.226 42 Q HA -0.082 4.262 4.340 0.006 0.000 0.204 42 Q C 2.189 178.260 176.000 0.119 0.000 0.975 42 Q CA 1.946 57.805 55.803 0.093 0.000 0.866 42 Q CB -0.651 28.117 28.738 0.049 0.000 0.915 42 Q HN 0.235 nan 8.270 nan 0.000 0.440 43 K N -0.686 119.791 120.400 0.129 0.000 2.373 43 K HA 0.594 4.918 4.320 0.006 0.000 0.202 43 K C 2.104 178.748 176.600 0.072 0.000 1.025 43 K CA 0.332 56.691 56.287 0.121 0.000 1.115 43 K CB 0.303 32.893 32.500 0.150 0.000 0.858 43 K HN 0.706 nan 8.250 nan 0.000 0.525 44 A N -0.612 122.243 122.820 0.058 0.000 2.121 44 A HA -0.046 4.278 4.320 0.006 0.000 0.218 44 A C 1.213 178.571 177.584 -0.376 0.000 1.154 44 A CA 0.897 52.844 52.037 -0.150 0.000 0.679 44 A CB -0.490 18.431 19.000 -0.132 0.000 0.795 44 A HN 0.703 nan 8.150 nan 0.000 0.458 45 W N 0.195 121.499 121.300 0.008 0.000 2.846 45 W HA 0.273 4.937 4.660 0.007 0.000 0.391 45 W C -0.527 175.997 176.519 0.008 0.000 1.011 45 W CA -0.820 56.529 57.345 0.007 0.000 1.832 45 W CB 0.521 29.994 29.460 0.022 0.000 1.151 45 W HN 0.062 nan 8.180 nan 0.000 0.582 46 D N 0.664 121.146 120.400 0.137 0.000 2.339 46 D HA -0.039 4.604 4.640 0.006 0.000 0.245 46 D C 0.088 176.414 176.300 0.044 0.000 1.115 46 D CA 0.196 54.248 54.000 0.088 0.000 0.917 46 D CB 0.942 41.778 40.800 0.060 0.000 1.192 46 D HN -0.185 nan 8.370 nan 0.000 0.428 47 N N 1.775 120.505 118.700 0.049 0.000 3.254 47 N HA 0.149 4.892 4.740 0.006 0.000 0.308 47 N C -0.840 174.674 175.510 0.007 0.000 1.281 47 N CA -0.080 52.995 53.050 0.041 0.000 1.212 47 N CB -0.782 37.739 38.487 0.057 0.000 1.478 47 N HN 0.340 nan 8.380 nan 0.000 0.548 48 I N -2.899 117.655 120.570 -0.027 0.000 3.095 48 I HA 0.755 4.928 4.170 0.006 0.000 0.310 48 I C -0.623 175.432 176.117 -0.103 0.000 1.196 48 I CA -1.673 59.594 61.300 -0.055 0.000 0.985 48 I CB 1.670 39.642 38.000 -0.046 0.000 1.250 48 I HN -0.035 nan 8.210 nan 0.000 0.446 49 A N 4.077 126.824 122.820 -0.122 0.000 2.354 49 A HA 0.830 5.153 4.320 0.006 0.000 0.269 49 A C -0.651 176.815 177.584 -0.196 0.000 1.109 49 A CA -0.345 51.593 52.037 -0.165 0.000 0.800 49 A CB 0.522 19.417 19.000 -0.174 0.000 1.045 49 A HN 0.684 nan 8.150 nan 0.000 0.489 50 L N 2.384 123.454 121.223 -0.254 0.000 2.388 50 L HA 0.438 4.782 4.340 0.006 0.000 0.264 50 L C -2.498 174.145 176.870 -0.377 0.000 0.998 50 L CA -2.290 52.321 54.840 -0.383 0.000 0.817 50 L CB 2.685 44.455 42.059 -0.481 0.000 1.338 50 L HN 0.414 nan 8.230 nan 0.000 0.414 51 P HA 0.102 nan 4.420 nan 0.000 0.268 51 P C 0.243 177.389 177.300 -0.256 0.000 1.204 51 P CA 0.155 63.073 63.100 -0.304 0.000 0.768 51 P CB 0.433 31.972 31.700 -0.269 0.000 0.842 52 I N -0.443 120.052 120.570 -0.125 0.000 4.147 52 I HA 0.483 4.657 4.170 0.006 0.000 0.329 52 I C 0.677 176.786 176.117 -0.014 0.000 1.424 52 I CA -0.286 60.978 61.300 -0.060 0.000 1.127 52 I CB -0.058 37.925 38.000 -0.028 0.000 1.128 52 I HN 0.502 nan 8.210 nan 0.000 0.417 53 G N 1.716 110.506 108.800 -0.016 0.000 2.796 53 G HA2 -0.244 3.720 3.960 0.006 0.000 0.571 53 G HA3 -0.244 3.720 3.960 0.006 0.000 0.571 53 G C 0.041 174.948 174.900 0.011 0.000 1.370 53 G CA 0.011 45.115 45.100 0.007 0.000 0.856 53 G HN 0.548 nan 8.290 nan 0.000 0.538 54 Q N -1.348 118.461 119.800 0.014 0.000 2.426 54 Q HA -0.243 4.101 4.340 0.006 0.000 0.254 54 Q C 1.710 177.720 176.000 0.015 0.000 1.017 54 Q CA 2.441 58.253 55.803 0.016 0.000 1.083 54 Q CB -1.630 27.121 28.738 0.021 0.000 1.552 54 Q HN 2.850 nan 8.270 nan 0.000 0.532 55 G N -1.537 107.268 108.800 0.009 0.000 2.175 55 G HA2 -0.245 3.719 3.960 0.006 0.000 0.244 55 G HA3 -0.245 3.719 3.960 0.006 0.000 0.244 55 G C 0.037 174.938 174.900 0.001 0.000 0.982 55 G CA 0.425 45.528 45.100 0.005 0.000 0.641 55 G HN 0.219 nan 8.290 nan 0.000 0.527 56 Q N 0.172 119.971 119.800 -0.001 0.000 2.252 56 Q HA 0.800 5.144 4.340 0.006 0.000 0.256 56 Q C 0.424 176.405 176.000 -0.032 0.000 1.020 56 Q CA 0.243 56.045 55.803 -0.002 0.000 0.913 56 Q CB 1.473 30.221 28.738 0.017 0.000 1.286 56 Q HN 0.793 nan 8.270 nan 0.000 0.480 57 T N -3.139 111.393 114.554 -0.037 0.000 2.903 57 T HA 0.665 5.019 4.350 0.006 0.000 0.299 57 T C -0.376 174.281 174.700 -0.071 0.000 1.093 57 T CA -0.776 61.274 62.100 -0.083 0.000 1.002 57 T CB 1.052 69.855 68.868 -0.109 0.000 1.127 57 T HN 0.527 nan 8.240 nan 0.000 0.488 58 I N 2.280 122.780 120.570 -0.117 0.000 2.428 58 I HA 0.405 4.578 4.170 0.006 0.000 0.289 58 I C 0.395 176.434 176.117 -0.131 0.000 1.019 58 I CA -0.337 60.895 61.300 -0.114 0.000 1.351 58 I CB 1.249 39.134 38.000 -0.193 0.000 1.412 58 I HN 0.813 nan 8.210 nan 0.000 0.513 59 S N 5.894 121.553 115.700 -0.067 0.000 2.593 59 S HA 0.069 4.543 4.470 0.006 0.000 0.269 59 S C -0.219 174.327 174.600 -0.091 0.000 1.334 59 S CA -0.462 57.686 58.200 -0.086 0.000 1.015 59 S CB 0.882 64.086 63.200 0.007 0.000 0.912 59 S HN 0.673 nan 8.310 nan 0.000 0.541 60 Q N 1.477 121.219 119.800 -0.097 0.000 2.304 60 Q HA 0.001 4.345 4.340 0.006 0.000 0.301 60 Q C -1.788 174.228 176.000 0.027 0.000 1.063 60 Q CA -1.174 54.606 55.803 -0.038 0.000 0.947 60 Q CB 0.395 29.133 28.738 -0.001 0.000 1.201 60 Q HN 0.285 nan 8.270 nan 0.000 0.389 61 P HA -0.199 nan 4.420 nan 0.000 0.218 61 P C 0.473 177.841 177.300 0.114 0.000 1.148 61 P CA 1.161 64.324 63.100 0.105 0.000 0.822 61 P CB -0.109 31.655 31.700 0.107 0.000 0.784 62 Y N -0.056 120.263 120.300 0.032 0.000 2.114 62 Y HA -0.229 4.324 4.550 0.006 0.000 0.284 62 Y C 2.311 178.234 175.900 0.037 0.000 1.143 62 Y CA 1.706 59.825 58.100 0.032 0.000 1.135 62 Y CB -1.027 37.444 38.460 0.018 0.000 0.980 62 Y HN -0.183 nan 8.280 nan 0.000 0.499 63 M N -0.191 119.318 119.600 -0.151 0.000 2.117 63 M HA -0.151 4.333 4.480 0.006 0.000 0.262 63 M C 2.009 178.231 176.300 -0.130 0.000 1.065 63 M CA 1.685 56.869 55.300 -0.193 0.000 1.114 63 M CB -0.870 31.740 32.600 0.015 0.000 1.361 63 M HN 0.181 nan 8.290 nan 0.000 0.408 64 V N 0.280 120.168 119.914 -0.044 0.000 2.287 64 V HA -0.277 3.847 4.120 0.006 0.000 0.248 64 V C 2.546 178.586 176.094 -0.089 0.000 1.053 64 V CA 1.901 64.183 62.300 -0.030 0.000 1.027 64 V CB -1.700 30.141 31.823 0.030 0.000 0.646 64 V HN 0.627 nan 8.190 nan 0.000 0.447 65 A N 0.126 122.883 122.820 -0.106 0.000 1.902 65 A HA -0.246 4.078 4.320 0.006 0.000 0.217 65 A C 2.310 179.802 177.584 -0.154 0.000 1.181 65 A CA 2.132 54.107 52.037 -0.103 0.000 0.623 65 A CB -0.513 18.458 19.000 -0.048 0.000 0.818 65 A HN 0.464 nan 8.150 nan 0.000 0.443 66 R N -0.449 119.870 120.500 -0.302 0.000 2.075 66 R HA 0.014 4.357 4.340 0.006 0.000 0.232 66 R C 2.096 178.302 176.300 -0.156 0.000 1.126 66 R CA 2.085 58.011 56.100 -0.290 0.000 0.963 66 R CB -0.530 29.431 30.300 -0.564 0.000 0.858 66 R HN 0.557 nan 8.270 nan 0.000 0.435 67 M N -0.733 118.784 119.600 -0.138 0.000 2.132 67 M HA -0.112 4.371 4.480 0.006 0.000 0.263 67 M C 1.900 178.155 176.300 -0.074 0.000 1.065 67 M CA 2.120 57.369 55.300 -0.084 0.000 1.122 67 M CB -0.217 32.345 32.600 -0.063 0.000 1.365 67 M HN 0.159 nan 8.290 nan 0.000 0.411 68 T N 0.722 115.228 114.554 -0.079 0.000 2.746 68 T HA -0.170 4.184 4.350 0.006 0.000 0.267 68 T C 1.542 176.213 174.700 -0.049 0.000 1.039 68 T CA 1.776 63.836 62.100 -0.066 0.000 1.142 68 T CB -0.458 68.366 68.868 -0.073 0.000 0.866 68 T HN 0.618 nan 8.240 nan 0.000 0.444 69 E N 1.511 121.682 120.200 -0.048 0.000 2.150 69 E HA -0.046 4.308 4.350 0.006 0.000 0.193 69 E C 2.055 178.641 176.600 -0.022 0.000 0.985 69 E CA 0.768 57.151 56.400 -0.030 0.000 0.814 69 E CB -0.708 28.978 29.700 -0.024 0.000 0.752 69 E HN 0.393 nan 8.360 nan 0.000 0.466 70 L N 0.323 121.528 121.223 -0.029 0.000 2.265 70 L HA -0.143 4.200 4.340 0.006 0.000 0.215 70 L C 2.030 178.891 176.870 -0.015 0.000 1.117 70 L CA 0.259 55.087 54.840 -0.020 0.000 0.782 70 L CB -0.230 41.814 42.059 -0.025 0.000 0.914 70 L HN 0.201 nan 8.230 nan 0.000 0.441 71 L N -0.094 121.116 121.223 -0.021 0.000 2.362 71 L HA -0.105 4.239 4.340 0.006 0.000 0.219 71 L C 0.942 177.810 176.870 -0.003 0.000 1.134 71 L CA 0.850 55.681 54.840 -0.014 0.000 0.807 71 L CB -1.001 41.044 42.059 -0.022 0.000 0.927 71 L HN 0.308 nan 8.230 nan 0.000 0.447 72 E N -0.050 120.148 120.200 -0.004 0.000 2.230 72 E HA -0.245 4.109 4.350 0.006 0.000 0.206 72 E C -0.230 176.373 176.600 0.005 0.000 1.309 72 E CA -0.045 56.356 56.400 0.002 0.000 0.697 72 E CB -1.785 27.918 29.700 0.005 0.000 1.146 72 E HN 0.371 nan 8.360 nan 0.000 0.363 73 L N 0.724 121.949 121.223 0.002 0.000 2.417 73 L HA 0.336 4.679 4.340 0.006 0.000 0.268 73 L C 1.210 178.086 176.870 0.009 0.000 1.158 73 L CA 0.299 55.142 54.840 0.006 0.000 0.819 73 L CB 0.719 42.779 42.059 0.001 0.000 1.112 73 L HN 0.241 nan 8.230 nan 0.000 0.458 74 T N -1.795 112.767 114.554 0.013 0.000 2.916 74 T HA 0.416 4.770 4.350 0.006 0.000 0.292 74 T C -2.229 172.481 174.700 0.017 0.000 1.064 74 T CA -1.986 60.122 62.100 0.013 0.000 1.011 74 T CB 1.930 70.805 68.868 0.012 0.000 1.152 74 T HN 0.236 nan 8.240 nan 0.000 0.510 75 P HA 0.025 nan 4.420 nan 0.000 0.220 75 P C 1.472 178.785 177.300 0.022 0.000 1.144 75 P CA 1.509 64.621 63.100 0.020 0.000 0.800 75 P CB -0.142 31.570 31.700 0.019 0.000 0.772 76 Q N -1.119 118.693 119.800 0.019 0.000 2.319 76 Q HA 0.199 4.543 4.340 0.006 0.000 0.202 76 Q C 1.015 177.030 176.000 0.026 0.000 0.896 76 Q CA 0.153 55.968 55.803 0.019 0.000 0.942 76 Q CB -0.852 27.892 28.738 0.010 0.000 1.083 76 Q HN 0.212 nan 8.270 nan 0.000 0.510 77 S N 1.189 116.908 115.700 0.031 0.000 2.549 77 S HA 0.542 5.016 4.470 0.006 0.000 0.286 77 S C 0.480 175.121 174.600 0.068 0.000 1.314 77 S CA 0.199 58.425 58.200 0.043 0.000 1.062 77 S CB 0.726 63.949 63.200 0.039 0.000 0.865 77 S HN 0.879 nan 8.310 nan 0.000 0.498 78 R N 1.811 122.364 120.500 0.088 0.000 2.294 78 R HA 0.693 5.036 4.340 0.006 0.000 0.319 78 R C -0.777 175.664 176.300 0.234 0.000 0.984 78 R CA -0.712 55.477 56.100 0.148 0.000 0.861 78 R CB 0.416 30.772 30.300 0.094 0.000 1.104 78 R HN 0.566 nan 8.270 nan 0.000 0.451 79 V N 2.577 122.626 119.914 0.225 0.000 2.769 79 V HA 0.645 4.769 4.120 0.006 0.000 0.312 79 V C -0.908 175.154 176.094 -0.053 0.000 1.061 79 V CA -1.001 61.357 62.300 0.097 0.000 0.931 79 V CB 1.843 33.675 31.823 0.014 0.000 1.010 79 V HN 0.814 nan 8.190 nan 0.000 0.433 80 L N 3.410 124.387 121.223 -0.410 0.000 2.325 80 L HA 0.628 4.972 4.340 0.006 0.000 0.281 80 L C -0.336 176.347 176.870 -0.312 0.000 1.004 80 L CA 0.152 54.597 54.840 -0.659 0.000 0.823 80 L CB 1.481 42.631 42.059 -1.515 0.000 1.236 80 L HN 0.830 nan 8.230 nan 0.000 0.415 81 E N 5.120 125.219 120.200 -0.169 0.000 2.179 81 E HA 0.428 4.782 4.350 0.006 0.000 0.275 81 E C -1.388 175.157 176.600 -0.091 0.000 0.945 81 E CA -0.803 55.528 56.400 -0.116 0.000 0.792 81 E CB 1.295 30.951 29.700 -0.074 0.000 1.125 81 E HN 0.543 nan 8.360 nan 0.000 0.397 82 I N 3.143 123.649 120.570 -0.107 0.000 2.362 82 I HA 0.366 4.540 4.170 0.006 0.000 0.289 82 I C 0.505 176.579 176.117 -0.072 0.000 0.994 82 I CA -0.280 60.964 61.300 -0.093 0.000 1.158 82 I CB 0.633 38.551 38.000 -0.135 0.000 1.315 82 I HN 0.838 nan 8.210 nan 0.000 0.451 83 G N 3.927 112.706 108.800 -0.035 0.000 2.754 83 G HA2 -0.198 3.766 3.960 0.006 0.000 0.215 83 G HA3 -0.198 3.766 3.960 0.006 0.000 0.215 83 G C 0.624 175.532 174.900 0.013 0.000 1.121 83 G CA 0.037 45.133 45.100 -0.007 0.000 0.954 83 G HN 0.580 nan 8.290 nan 0.000 0.511 84 T N 0.059 114.626 114.554 0.021 0.000 2.699 84 T HA 0.144 4.498 4.350 0.006 0.000 0.268 84 T C 2.786 177.519 174.700 0.055 0.000 1.036 84 T CA 2.458 64.579 62.100 0.034 0.000 1.147 84 T CB -0.584 68.311 68.868 0.044 0.000 0.862 84 T HN 2.327 nan 8.240 nan 0.000 0.446 85 G N 0.871 109.708 108.800 0.061 0.000 2.629 85 G HA2 -0.377 3.587 3.960 0.006 0.000 0.313 85 G HA3 -0.377 3.587 3.960 0.006 0.000 0.313 85 G C 1.332 176.293 174.900 0.102 0.000 1.217 85 G CA 0.713 45.857 45.100 0.073 0.000 0.994 85 G HN 0.423 nan 8.290 nan 0.000 0.549 86 S N 0.986 116.768 115.700 0.136 0.000 2.428 86 S HA 0.287 4.761 4.470 0.006 0.000 0.230 86 S C 2.140 176.947 174.600 0.346 0.000 1.014 86 S CA 1.959 60.302 58.200 0.239 0.000 0.957 86 S CB -0.343 63.050 63.200 0.322 0.000 0.784 86 S HN 2.468 nan 8.310 nan 0.000 0.499 87 G N -0.363 108.576 108.800 0.232 0.000 2.159 87 G HA2 -0.322 3.642 3.960 0.006 0.000 0.227 87 G HA3 -0.322 3.642 3.960 0.006 0.000 0.227 87 G C 0.516 175.444 174.900 0.047 0.000 0.986 87 G CA 0.397 45.617 45.100 0.200 0.000 0.651 87 G HN 0.508 nan 8.290 nan 0.000 0.523 88 Y N 1.150 121.254 120.300 -0.327 0.000 2.114 88 Y HA -0.098 4.456 4.550 0.006 0.000 0.284 88 Y C 2.771 178.386 175.900 -0.474 0.000 1.143 88 Y CA 2.971 60.519 58.100 -0.921 0.000 1.135 88 Y CB -0.305 37.699 38.460 -0.761 0.000 0.980 88 Y HN 0.382 nan 8.280 nan 0.000 0.499 89 Q N -0.051 119.534 119.800 -0.359 0.000 2.124 89 Q HA -0.126 4.218 4.340 0.006 0.000 0.202 89 Q C 1.959 177.804 176.000 -0.259 0.000 0.977 89 Q CA 2.657 58.260 55.803 -0.333 0.000 0.850 89 Q CB -0.640 28.020 28.738 -0.130 0.000 0.901 89 Q HN 0.515 nan 8.270 nan 0.000 0.429 90 T N 0.519 114.972 114.554 -0.169 0.000 2.635 90 T HA -0.248 4.106 4.350 0.006 0.000 0.267 90 T C 1.823 176.438 174.700 -0.142 0.000 1.040 90 T CA 1.823 63.853 62.100 -0.116 0.000 1.156 90 T CB -0.907 67.932 68.868 -0.048 0.000 0.863 90 T HN 0.493 nan 8.240 nan 0.000 0.430 91 A N 1.030 123.753 122.820 -0.162 0.000 1.908 91 A HA -0.046 4.278 4.320 0.006 0.000 0.218 91 A C 2.361 179.897 177.584 -0.080 0.000 1.181 91 A CA 1.404 53.373 52.037 -0.113 0.000 0.627 91 A CB -0.899 18.092 19.000 -0.015 0.000 0.818 91 A HN 0.530 nan 8.150 nan 0.000 0.445 92 I N -0.351 120.090 120.570 -0.215 0.000 2.163 92 I HA -0.294 3.880 4.170 0.006 0.000 0.243 92 I C 2.382 178.460 176.117 -0.066 0.000 1.085 92 I CA 1.307 62.518 61.300 -0.150 0.000 1.347 92 I CB -0.337 37.456 38.000 -0.346 0.000 1.044 92 I HN 0.307 nan 8.210 nan 0.000 0.408 93 L N 0.352 121.508 121.223 -0.113 0.000 2.046 93 L HA -0.210 4.133 4.340 0.006 0.000 0.208 93 L C 2.797 179.624 176.870 -0.071 0.000 1.077 93 L CA 1.379 56.171 54.840 -0.080 0.000 0.747 93 L CB -0.813 41.192 42.059 -0.090 0.000 0.896 93 L HN 0.239 nan 8.230 nan 0.000 0.432 94 A N -1.073 121.675 122.820 -0.120 0.000 2.019 94 A HA -0.221 4.102 4.320 0.006 0.000 0.219 94 A C 2.052 179.528 177.584 -0.179 0.000 1.164 94 A CA 1.368 53.299 52.037 -0.176 0.000 0.644 94 A CB -0.754 18.096 19.000 -0.251 0.000 0.805 94 A HN 0.458 nan 8.150 nan 0.000 0.449 95 H N -0.956 118.084 119.070 -0.050 0.000 2.547 95 H HA 0.131 4.691 4.556 0.006 0.000 0.272 95 H C 1.565 176.880 175.328 -0.021 0.000 0.989 95 H CA 1.166 57.198 56.048 -0.028 0.000 1.214 95 H CB 0.151 29.895 29.762 -0.029 0.000 1.389 95 H HN 0.457 nan 8.280 nan 0.000 0.577 96 L N -0.027 121.235 121.223 0.065 0.000 2.500 96 L HA 0.100 4.444 4.340 0.006 0.000 0.219 96 L C 0.920 177.802 176.870 0.021 0.000 1.057 96 L CA 0.050 54.913 54.840 0.038 0.000 0.854 96 L CB 0.663 42.732 42.059 0.017 0.000 1.078 96 L HN -0.025 nan 8.230 nan 0.000 0.480 97 V N -3.741 116.178 119.914 0.008 0.000 3.158 97 V HA 0.282 4.405 4.120 0.006 0.000 0.315 97 V C 0.741 176.848 176.094 0.023 0.000 1.148 97 V CA -0.642 61.668 62.300 0.016 0.000 1.042 97 V CB 1.691 33.524 31.823 0.017 0.000 1.101 97 V HN 0.175 nan 8.190 nan 0.000 0.448 98 Q N -0.141 119.686 119.800 0.046 0.000 2.079 98 Q HA -0.053 4.291 4.340 0.006 0.000 0.200 98 Q C 0.282 176.357 176.000 0.124 0.000 0.974 98 Q CA 1.626 57.471 55.803 0.069 0.000 0.840 98 Q CB 0.115 28.893 28.738 0.066 0.000 0.898 98 Q HN 0.882 nan 8.270 nan 0.000 0.430 99 H N -1.403 117.669 119.070 0.003 0.000 3.112 99 H HA 0.341 4.900 4.556 0.006 0.000 0.347 99 H C -1.915 173.420 175.328 0.012 0.000 1.188 99 H CA -0.527 55.523 56.048 0.002 0.000 1.240 99 H CB 1.742 31.502 29.762 -0.003 0.000 1.920 99 H HN -0.018 nan 8.280 nan 0.000 0.535 100 V N 3.650 123.400 119.914 -0.274 0.000 2.495 100 V HA 0.316 4.440 4.120 0.006 0.000 0.298 100 V C 0.098 176.169 176.094 -0.037 0.000 1.031 100 V CA -0.602 61.643 62.300 -0.092 0.000 0.871 100 V CB 1.438 33.188 31.823 -0.121 0.000 0.988 100 V HN 0.731 nan 8.190 nan 0.000 0.432 101 C N 3.471 122.844 119.300 0.121 0.000 2.303 101 C HA 0.751 5.214 4.460 0.006 0.000 0.326 101 C C 0.604 175.723 174.990 0.215 0.000 1.285 101 C CA -0.242 58.904 59.018 0.214 0.000 1.675 101 C CB 0.859 28.684 27.740 0.142 0.000 2.289 101 C HN 0.904 nan 8.230 nan 0.000 0.512 102 S N 2.177 118.054 115.700 0.295 0.000 2.526 102 S HA 0.829 5.303 4.470 0.006 0.000 0.293 102 S C -1.064 173.609 174.600 0.122 0.000 1.092 102 S CA -0.369 57.917 58.200 0.145 0.000 0.980 102 S CB 1.056 64.293 63.200 0.062 0.000 1.048 102 S HN 0.558 nan 8.310 nan 0.000 0.483 103 V N 3.563 123.495 119.914 0.029 0.000 2.604 103 V HA 0.725 4.849 4.120 0.006 0.000 0.305 103 V C -0.593 175.488 176.094 -0.023 0.000 1.043 103 V CA -0.645 61.621 62.300 -0.057 0.000 0.888 103 V CB 1.688 33.452 31.823 -0.098 0.000 0.995 103 V HN 0.898 nan 8.190 nan 0.000 0.429 104 E N 3.005 123.204 120.200 -0.002 0.000 2.308 104 E HA 0.464 4.818 4.350 0.006 0.000 0.275 104 E C 0.475 177.139 176.600 0.106 0.000 0.890 104 E CA -0.715 55.716 56.400 0.052 0.000 0.754 104 E CB 1.775 31.519 29.700 0.074 0.000 1.207 104 E HN 0.605 nan 8.360 nan 0.000 0.426 105 R N 3.984 124.538 120.500 0.090 0.000 2.246 105 R HA 0.311 4.654 4.340 0.006 0.000 0.199 105 R C 0.198 176.645 176.300 0.246 0.000 0.984 105 R CA 0.354 56.504 56.100 0.084 0.000 1.015 105 R CB -0.072 30.252 30.300 0.039 0.000 0.930 105 R HN 0.399 nan 8.270 nan 0.000 0.475 106 I N 2.577 123.273 120.570 0.209 0.000 2.307 106 I HA 0.155 4.328 4.170 0.006 0.000 0.289 106 I C 0.711 176.864 176.117 0.059 0.000 1.021 106 I CA -0.720 60.675 61.300 0.159 0.000 1.224 106 I CB 1.782 39.833 38.000 0.085 0.000 1.376 106 I HN -0.014 nan 8.210 nan 0.000 0.470 107 K N 5.372 125.672 120.400 -0.168 0.000 2.103 107 K HA -0.125 4.199 4.320 0.006 0.000 0.207 107 K C 1.829 178.364 176.600 -0.108 0.000 1.048 107 K CA 1.958 57.951 56.287 -0.489 0.000 0.930 107 K CB -0.416 31.703 32.500 -0.635 0.000 0.716 107 K HN 0.759 nan 8.250 nan 0.000 0.444 108 G N 0.576 109.349 108.800 -0.044 0.000 2.440 108 G HA2 -0.210 3.754 3.960 0.006 0.000 0.218 108 G HA3 -0.210 3.754 3.960 0.006 0.000 0.218 108 G C 1.505 176.462 174.900 0.096 0.000 1.154 108 G CA 1.072 46.183 45.100 0.017 0.000 0.767 108 G HN 0.306 nan 8.290 nan 0.000 0.552 109 L N -0.314 120.953 121.223 0.074 0.000 2.072 109 L HA -0.053 4.291 4.340 0.006 0.000 0.205 109 L C 2.976 179.907 176.870 0.101 0.000 1.079 109 L CA 1.147 56.041 54.840 0.090 0.000 0.752 109 L CB -0.461 41.642 42.059 0.073 0.000 0.906 109 L HN 0.243 nan 8.230 nan 0.000 0.436 110 Q N -0.175 119.676 119.800 0.085 0.000 2.096 110 Q HA -0.277 4.067 4.340 0.006 0.000 0.204 110 Q C 2.176 178.223 176.000 0.078 0.000 0.982 110 Q CA 2.148 57.994 55.803 0.072 0.000 0.850 110 Q CB -0.298 28.477 28.738 0.061 0.000 0.901 110 Q HN 0.551 nan 8.270 nan 0.000 0.422 111 W N 1.464 122.734 121.300 -0.050 0.000 2.335 111 W HA -0.226 4.438 4.660 0.006 0.000 0.311 111 W C 2.271 178.777 176.519 -0.021 0.000 1.213 111 W CA 2.102 59.423 57.345 -0.040 0.000 1.274 111 W CB -0.101 29.325 29.460 -0.057 0.000 1.148 111 W HN 0.281 nan 8.180 nan 0.000 0.498 112 Q N -0.528 119.464 119.800 0.320 0.000 2.079 112 Q HA -0.153 4.191 4.340 0.006 0.000 0.200 112 Q C 2.404 178.403 176.000 -0.001 0.000 0.974 112 Q CA 1.630 57.545 55.803 0.188 0.000 0.840 112 Q CB -0.648 28.215 28.738 0.208 0.000 0.898 112 Q HN 0.355 nan 8.270 nan 0.000 0.430 113 A N 1.313 124.148 122.820 0.025 0.000 1.902 113 A HA -0.224 4.100 4.320 0.006 0.000 0.217 113 A C 2.032 179.587 177.584 -0.049 0.000 1.181 113 A CA 1.495 53.547 52.037 0.026 0.000 0.623 113 A CB -0.524 18.518 19.000 0.070 0.000 0.818 113 A HN 0.230 nan 8.150 nan 0.000 0.443 114 R N -0.504 119.926 120.500 -0.116 0.000 2.083 114 R HA -0.193 4.151 4.340 0.006 0.000 0.237 114 R C 2.486 178.642 176.300 -0.240 0.000 1.137 114 R CA 1.947 57.941 56.100 -0.177 0.000 0.951 114 R CB -0.291 29.868 30.300 -0.236 0.000 0.851 114 R HN 0.575 nan 8.270 nan 0.000 0.434 115 R N 0.238 120.518 120.500 -0.367 0.000 2.066 115 R HA -0.143 4.201 4.340 0.006 0.000 0.232 115 R C 2.440 178.621 176.300 -0.198 0.000 1.131 115 R CA 1.729 57.623 56.100 -0.343 0.000 0.955 115 R CB -0.265 29.750 30.300 -0.474 0.000 0.851 115 R HN 0.155 nan 8.270 nan 0.000 0.432 116 R N 0.352 120.755 120.500 -0.163 0.000 2.103 116 R HA -0.143 4.200 4.340 0.006 0.000 0.242 116 R C 2.236 178.471 176.300 -0.110 0.000 1.142 116 R CA 1.773 57.779 56.100 -0.157 0.000 0.960 116 R CB -0.240 29.944 30.300 -0.193 0.000 0.858 116 R HN 0.291 nan 8.270 nan 0.000 0.439 117 L N -0.253 120.930 121.223 -0.066 0.000 2.072 117 L HA -0.145 4.199 4.340 0.006 0.000 0.205 117 L C 2.659 179.460 176.870 -0.116 0.000 1.079 117 L CA 1.142 55.954 54.840 -0.048 0.000 0.752 117 L CB -0.317 41.721 42.059 -0.035 0.000 0.906 117 L HN -0.030 nan 8.230 nan 0.000 0.436 118 K N 0.007 120.326 120.400 -0.136 0.000 2.032 118 K HA -0.180 4.144 4.320 0.006 0.000 0.209 118 K C 1.693 178.214 176.600 -0.131 0.000 1.048 118 K CA 1.784 57.982 56.287 -0.150 0.000 0.927 118 K CB -1.029 31.394 32.500 -0.129 0.000 0.712 118 K HN 0.544 nan 8.250 nan 0.000 0.441 119 N N 0.075 118.711 118.700 -0.107 0.000 2.381 119 N HA 0.013 4.757 4.740 0.006 0.000 0.182 119 N C 1.366 176.842 175.510 -0.057 0.000 1.025 119 N CA 0.711 53.715 53.050 -0.075 0.000 0.888 119 N CB -0.113 38.327 38.487 -0.077 0.000 0.965 119 N HN 0.169 nan 8.380 nan 0.000 0.438 120 L N 0.386 121.573 121.223 -0.061 0.000 2.627 120 L HA 0.024 4.368 4.340 0.006 0.000 0.233 120 L C 0.073 176.915 176.870 -0.047 0.000 1.144 120 L CA 0.117 54.948 54.840 -0.014 0.000 0.892 120 L CB 0.005 42.094 42.059 0.050 0.000 1.039 120 L HN 0.101 nan 8.230 nan 0.000 0.442 121 D N 0.104 120.429 120.400 -0.126 0.000 3.017 121 D HA -0.180 4.463 4.640 0.006 0.000 0.220 121 D C -0.278 175.733 176.300 -0.482 0.000 1.141 121 D CA 0.614 54.492 54.000 -0.204 0.000 0.848 121 D CB -1.131 39.673 40.800 0.008 0.000 1.102 121 D HN 0.149 nan 8.370 nan 0.000 0.427 122 L N 0.467 121.403 121.223 -0.477 0.000 2.292 122 L HA 0.398 4.741 4.340 0.006 0.000 0.284 122 L C 1.464 177.979 176.870 -0.592 0.000 1.065 122 L CA -0.571 54.002 54.840 -0.445 0.000 0.806 122 L CB 1.231 43.128 42.059 -0.271 0.000 1.175 122 L HN 0.139 nan 8.230 nan 0.000 0.431 123 H N 1.651 120.679 119.070 -0.071 0.000 3.233 123 H HA 0.105 4.665 4.556 0.006 0.000 0.263 123 H C 0.086 175.385 175.328 -0.049 0.000 1.168 123 H CA 0.009 56.031 56.048 -0.044 0.000 1.159 123 H CB 0.562 30.313 29.762 -0.020 0.000 1.593 123 H HN 0.633 nan 8.280 nan 0.000 0.580 124 N N 0.978 119.655 118.700 -0.039 0.000 2.458 124 N HA 0.098 4.842 4.740 0.006 0.000 0.274 124 N C -0.575 174.631 175.510 -0.507 0.000 1.242 124 N CA -0.094 52.869 53.050 -0.144 0.000 0.904 124 N CB 0.405 38.846 38.487 -0.076 0.000 1.206 124 N HN -0.134 nan 8.380 nan 0.000 0.510 125 V N 0.155 119.865 119.914 -0.340 0.000 2.487 125 V HA 0.455 4.579 4.120 0.006 0.000 0.298 125 V C -0.192 175.828 176.094 -0.124 0.000 1.028 125 V CA -0.676 61.441 62.300 -0.305 0.000 0.860 125 V CB 1.576 33.304 31.823 -0.159 0.000 0.991 125 V HN 0.194 nan 8.190 nan 0.000 0.427 126 S N 2.532 118.220 115.700 -0.019 0.000 2.509 126 S HA 0.736 5.209 4.470 0.006 0.000 0.297 126 S C -0.141 174.645 174.600 0.309 0.000 1.118 126 S CA -0.450 57.885 58.200 0.225 0.000 1.074 126 S CB 1.887 65.278 63.200 0.318 0.000 1.038 126 S HN 0.781 nan 8.310 nan 0.000 0.498 127 T N 2.142 116.891 114.554 0.325 0.000 2.893 127 T HA 0.623 4.977 4.350 0.006 0.000 0.293 127 T C -1.032 173.751 174.700 0.139 0.000 1.027 127 T CA -0.684 61.542 62.100 0.210 0.000 0.988 127 T CB 1.142 70.062 68.868 0.086 0.000 1.043 127 T HN 0.621 nan 8.240 nan 0.000 0.461 128 R N 2.000 122.466 120.500 -0.056 0.000 2.604 128 R HA 0.404 4.747 4.340 0.006 0.000 0.281 128 R C -1.730 174.495 176.300 -0.125 0.000 1.020 128 R CA -0.680 55.248 56.100 -0.288 0.000 0.899 128 R CB 1.035 30.685 30.300 -1.083 0.000 1.205 128 R HN 0.689 nan 8.270 nan 0.000 0.450 129 H N 2.394 121.367 119.070 -0.162 0.000 2.761 129 H HA 0.576 5.136 4.556 0.007 0.000 0.284 129 H C -0.670 174.577 175.328 -0.136 0.000 1.105 129 H CA 0.634 56.624 56.048 -0.097 0.000 1.352 129 H CB 0.922 30.664 29.762 -0.034 0.000 1.423 129 H HN 0.842 nan 8.280 nan 0.000 0.464 130 G N 3.159 111.790 108.800 -0.282 0.000 2.559 130 G HA2 0.214 4.177 3.960 0.006 0.000 0.291 130 G HA3 0.214 4.177 3.960 0.006 0.000 0.291 130 G C -1.604 173.188 174.900 -0.179 0.000 1.424 130 G CA -0.921 44.004 45.100 -0.292 0.000 0.786 130 G HN 0.518 nan 8.290 nan 0.000 0.485 131 D N -0.198 120.129 120.400 -0.121 0.000 2.359 131 D HA 0.447 5.090 4.640 0.006 0.000 0.230 131 D C 1.459 177.786 176.300 0.044 0.000 1.118 131 D CA 0.173 54.169 54.000 -0.007 0.000 0.844 131 D CB 1.155 41.963 40.800 0.013 0.000 1.059 131 D HN 0.485 nan 8.370 nan 0.000 0.493 132 G N 2.560 111.390 108.800 0.050 0.000 2.559 132 G HA2 -0.231 3.733 3.960 0.006 0.000 0.216 132 G HA3 -0.231 3.733 3.960 0.006 0.000 0.216 132 G C 1.125 176.035 174.900 0.017 0.000 1.126 132 G CA -0.059 45.041 45.100 -0.001 0.000 0.778 132 G HN 0.570 nan 8.290 nan 0.000 0.543 133 W N 0.642 121.913 121.300 -0.048 0.000 2.341 133 W HA -0.043 4.619 4.660 0.003 0.000 0.283 133 W C 2.414 178.918 176.519 -0.025 0.000 1.215 133 W CA 1.038 58.360 57.345 -0.038 0.000 1.211 133 W CB 0.214 29.652 29.460 -0.037 0.000 1.131 133 W HN 0.200 nan 8.180 nan 0.000 0.552 134 Q N -0.325 119.590 119.800 0.192 0.000 2.319 134 Q HA 0.235 4.579 4.340 0.006 0.000 0.202 134 Q C 1.648 177.719 176.000 0.118 0.000 0.896 134 Q CA 0.910 56.791 55.803 0.130 0.000 0.942 134 Q CB -0.051 28.740 28.738 0.088 0.000 1.083 134 Q HN 0.276 nan 8.270 nan 0.000 0.510 135 G N 1.617 110.472 108.800 0.093 0.000 2.611 135 G HA2 -0.297 3.667 3.960 0.006 0.000 0.301 135 G HA3 -0.297 3.667 3.960 0.006 0.000 0.301 135 G C -0.806 174.242 174.900 0.247 0.000 1.233 135 G CA 0.276 45.450 45.100 0.124 0.000 0.993 135 G HN 0.379 nan 8.290 nan 0.000 0.553 136 W N 1.448 122.840 121.300 0.152 0.000 2.183 136 W HA 0.693 5.356 4.660 0.005 0.000 0.289 136 W C 1.105 177.767 176.519 0.239 0.000 1.029 136 W CA 0.498 57.956 57.345 0.189 0.000 1.264 136 W CB -0.128 29.456 29.460 0.206 0.000 1.232 136 W HN 1.262 nan 8.180 nan 0.000 0.311 137 Q N 2.412 122.479 119.800 0.445 0.000 2.096 137 Q HA -0.128 4.216 4.340 0.006 0.000 0.204 137 Q C 2.075 178.159 176.000 0.141 0.000 0.982 137 Q CA 2.804 58.753 55.803 0.243 0.000 0.850 137 Q CB -0.723 28.120 28.738 0.175 0.000 0.901 137 Q HN 0.647 nan 8.270 nan 0.000 0.422 138 A N 0.612 123.554 122.820 0.204 0.000 1.978 138 A HA 0.043 4.367 4.320 0.006 0.000 0.220 138 A C 2.486 179.968 177.584 -0.170 0.000 1.170 138 A CA 2.600 54.666 52.037 0.047 0.000 0.636 138 A CB -0.724 18.370 19.000 0.156 0.000 0.810 138 A HN 0.896 nan 8.150 nan 0.000 0.448 139 R N -0.680 119.616 120.500 -0.340 0.000 2.297 139 R HA 0.650 4.993 4.340 0.006 0.000 0.197 139 R C 1.120 177.005 176.300 -0.692 0.000 0.943 139 R CA 1.032 56.828 56.100 -0.506 0.000 1.038 139 R CB -1.507 28.393 30.300 -0.666 0.000 0.957 139 R HN 0.896 nan 8.270 nan 0.000 0.484 140 A N 1.991 124.460 122.820 -0.585 0.000 2.366 140 A HA 0.578 4.901 4.320 0.006 0.000 0.249 140 A C -1.873 175.406 177.584 -0.508 0.000 1.084 140 A CA -0.947 50.616 52.037 -0.790 0.000 0.794 140 A CB 0.206 19.058 19.000 -0.247 0.000 1.034 140 A HN 0.443 nan 8.150 nan 0.000 0.491 141 P HA 0.636 nan 4.420 nan 0.000 0.281 141 P C -1.267 175.646 177.300 -0.645 0.000 1.281 141 P CA -0.239 62.593 63.100 -0.446 0.000 0.811 141 P CB 0.644 32.251 31.700 -0.154 0.000 1.154 142 F N -0.872 119.078 119.950 0.001 0.000 2.532 142 F HA 0.271 4.801 4.527 0.005 0.000 0.321 142 F C 1.469 177.273 175.800 0.008 0.000 1.089 142 F CA -0.527 57.473 58.000 -0.001 0.000 0.926 142 F CB 1.211 40.216 39.000 0.009 0.000 1.168 142 F HN 0.170 nan 8.300 nan 0.000 0.459 143 D N 1.398 121.909 120.400 0.186 0.000 2.269 143 D HA 0.140 4.784 4.640 0.006 0.000 0.208 143 D C 0.308 176.670 176.300 0.104 0.000 0.963 143 D CA 0.887 54.952 54.000 0.108 0.000 0.864 143 D CB 0.396 41.238 40.800 0.070 0.000 0.936 143 D HN 0.433 nan 8.370 nan 0.000 0.505 144 A N 0.380 123.275 122.820 0.125 0.000 2.540 144 A HA 0.619 4.942 4.320 0.006 0.000 0.297 144 A C -1.252 176.338 177.584 0.008 0.000 1.056 144 A CA -0.576 51.494 52.037 0.056 0.000 0.700 144 A CB 1.397 20.412 19.000 0.025 0.000 1.280 144 A HN 0.014 nan 8.150 nan 0.000 0.398 145 I N 2.353 122.903 120.570 -0.034 0.000 2.533 145 I HA 0.521 4.695 4.170 0.006 0.000 0.290 145 I C -1.206 174.843 176.117 -0.113 0.000 1.056 145 I CA -0.687 60.543 61.300 -0.117 0.000 1.057 145 I CB 2.047 39.980 38.000 -0.110 0.000 1.240 145 I HN 0.629 nan 8.210 nan 0.000 0.423 146 I N 7.575 128.062 120.570 -0.138 0.000 2.498 146 I HA 0.567 4.741 4.170 0.006 0.000 0.290 146 I C -1.287 174.734 176.117 -0.159 0.000 1.032 146 I CA -0.477 60.743 61.300 -0.134 0.000 1.073 146 I CB 1.851 39.785 38.000 -0.110 0.000 1.251 146 I HN 0.210 nan 8.210 nan 0.000 0.426 147 V N 6.025 125.822 119.914 -0.195 0.000 2.487 147 V HA 0.440 4.563 4.120 0.006 0.000 0.298 147 V C 0.560 176.478 176.094 -0.293 0.000 1.028 147 V CA -0.117 62.045 62.300 -0.229 0.000 0.860 147 V CB 1.509 33.172 31.823 -0.268 0.000 0.991 147 V HN 0.812 nan 8.190 nan 0.000 0.427 148 T N 0.215 114.638 114.554 -0.220 0.000 3.215 148 T HA 0.710 5.064 4.350 0.006 0.000 0.271 148 T C 0.084 174.725 174.700 -0.098 0.000 1.012 148 T CA 0.342 62.332 62.100 -0.183 0.000 0.899 148 T CB 0.408 69.284 68.868 0.013 0.000 1.089 148 T HN 0.968 nan 8.240 nan 0.000 0.552 149 A N 0.596 123.294 122.820 -0.203 0.000 2.556 149 A HA 0.919 5.242 4.320 0.006 0.000 0.294 149 A C -0.749 176.712 177.584 -0.206 0.000 1.091 149 A CA -0.879 51.106 52.037 -0.087 0.000 0.704 149 A CB 1.257 20.251 19.000 -0.011 0.000 1.300 149 A HN 0.732 nan 8.150 nan 0.000 0.406 150 A N 2.470 125.231 122.820 -0.099 0.000 2.249 150 A HA 0.777 5.100 4.320 0.006 0.000 0.314 150 A C -2.664 174.875 177.584 -0.075 0.000 1.290 150 A CA -1.576 50.389 52.037 -0.119 0.000 0.893 150 A CB 0.129 19.117 19.000 -0.020 0.000 1.165 150 A HN 0.516 nan 8.150 nan 0.000 0.530 151 P HA 0.345 nan 4.420 nan 0.000 0.281 151 P C -2.397 174.900 177.300 -0.006 0.000 1.264 151 P CA -1.723 61.311 63.100 -0.109 0.000 0.824 151 P CB 1.334 32.681 31.700 -0.589 0.000 1.092 152 P HA 0.017 nan 4.420 nan 0.000 0.235 152 P C 0.106 177.458 177.300 0.086 0.000 1.177 152 P CA 1.366 64.530 63.100 0.108 0.000 0.785 152 P CB 0.533 32.317 31.700 0.140 0.000 0.885 153 E N -0.389 119.862 120.200 0.086 0.000 2.459 153 E HA 0.387 4.741 4.350 0.006 0.000 0.275 153 E C -0.450 176.104 176.600 -0.076 0.000 0.987 153 E CA -1.335 55.084 56.400 0.033 0.000 0.828 153 E CB 1.083 30.830 29.700 0.080 0.000 1.428 153 E HN -0.092 nan 8.360 nan 0.000 0.457 154 I N 1.976 122.495 120.570 -0.085 0.000 2.379 154 I HA 0.154 4.328 4.170 0.006 0.000 0.290 154 I C -2.121 173.901 176.117 -0.158 0.000 1.063 154 I CA -1.704 59.498 61.300 -0.163 0.000 1.351 154 I CB 0.392 38.309 38.000 -0.138 0.000 1.410 154 I HN 0.054 nan 8.210 nan 0.000 0.505 155 P HA 0.063 nan 4.420 nan 0.000 0.267 155 P C 0.648 177.906 177.300 -0.070 0.000 1.205 155 P CA 0.002 63.017 63.100 -0.143 0.000 0.765 155 P CB 0.655 32.151 31.700 -0.339 0.000 0.828 156 T N 2.047 116.611 114.554 0.016 0.000 2.788 156 T HA -0.171 4.182 4.350 0.006 0.000 0.268 156 T C 1.785 176.461 174.700 -0.040 0.000 1.044 156 T CA 1.781 63.858 62.100 -0.038 0.000 1.139 156 T CB -0.439 68.433 68.868 0.006 0.000 0.867 156 T HN 0.449 nan 8.240 nan 0.000 0.454 157 A N 1.277 124.112 122.820 0.023 0.000 1.972 157 A HA 0.028 4.352 4.320 0.006 0.000 0.219 157 A C 2.191 179.792 177.584 0.028 0.000 1.169 157 A CA 1.082 53.147 52.037 0.047 0.000 0.635 157 A CB -0.759 18.294 19.000 0.089 0.000 0.810 157 A HN 0.510 nan 8.150 nan 0.000 0.446 158 L N -1.414 119.791 121.223 -0.031 0.000 2.376 158 L HA -0.073 4.271 4.340 0.006 0.000 0.219 158 L C 2.580 179.412 176.870 -0.064 0.000 1.133 158 L CA 0.669 55.479 54.840 -0.050 0.000 0.816 158 L CB -0.379 41.605 42.059 -0.125 0.000 0.933 158 L HN 0.450 nan 8.230 nan 0.000 0.449 159 M N -0.867 118.636 119.600 -0.161 0.000 2.325 159 M HA -0.085 4.399 4.480 0.006 0.000 0.265 159 M C 2.538 178.813 176.300 -0.040 0.000 1.094 159 M CA 1.744 56.846 55.300 -0.329 0.000 1.161 159 M CB -0.385 31.637 32.600 -0.964 0.000 1.358 159 M HN 0.314 nan 8.290 nan 0.000 0.446 160 T N -0.784 113.770 114.554 -0.000 0.000 2.803 160 T HA -0.190 4.164 4.350 0.006 0.000 0.269 160 T C 1.491 176.292 174.700 0.169 0.000 1.052 160 T CA 1.292 63.480 62.100 0.147 0.000 1.136 160 T CB -0.383 68.543 68.868 0.097 0.000 0.864 160 T HN 0.472 nan 8.240 nan 0.000 0.467 161 Q N 0.126 120.026 119.800 0.167 0.000 2.444 161 Q HA 0.266 4.610 4.340 0.006 0.000 0.206 161 Q C -0.440 175.709 176.000 0.249 0.000 0.948 161 Q CA -0.381 55.552 55.803 0.216 0.000 0.946 161 Q CB 0.011 28.953 28.738 0.340 0.000 1.027 161 Q HN 0.354 nan 8.270 nan 0.000 0.513 162 L N 1.835 123.198 121.223 0.235 0.000 2.360 162 L HA 0.084 4.428 4.340 0.006 0.000 0.276 162 L C 0.339 177.293 176.870 0.140 0.000 1.121 162 L CA 0.349 55.321 54.840 0.220 0.000 0.845 162 L CB 0.477 42.708 42.059 0.285 0.000 1.143 162 L HN 0.025 nan 8.230 nan 0.000 0.452 163 D N 1.663 122.115 120.400 0.087 0.000 2.371 163 D HA -0.014 4.630 4.640 0.006 0.000 0.242 163 D C -0.145 176.165 176.300 0.016 0.000 1.218 163 D CA -0.374 53.642 54.000 0.026 0.000 0.945 163 D CB 0.764 41.566 40.800 0.003 0.000 1.137 163 D HN 0.479 nan 8.370 nan 0.000 0.464 164 E N -0.395 119.796 120.200 -0.015 0.000 2.465 164 E HA 0.291 4.645 4.350 0.006 0.000 0.260 164 E C 0.827 177.415 176.600 -0.019 0.000 0.980 164 E CA 1.076 57.455 56.400 -0.035 0.000 0.927 164 E CB -0.071 29.603 29.700 -0.044 0.000 0.934 164 E HN 0.592 nan 8.360 nan 0.000 0.459 165 G N 2.746 111.531 108.800 -0.024 0.000 2.179 165 G HA2 -0.227 3.737 3.960 0.006 0.000 0.260 165 G HA3 -0.227 3.737 3.960 0.006 0.000 0.260 165 G C 0.587 175.497 174.900 0.016 0.000 0.977 165 G CA 0.144 45.239 45.100 -0.008 0.000 0.641 165 G HN 0.922 nan 8.290 nan 0.000 0.533 166 G N -0.519 108.302 108.800 0.035 0.000 2.544 166 G HA2 0.543 4.506 3.960 0.006 0.000 0.242 166 G HA3 0.543 4.506 3.960 0.006 0.000 0.242 166 G C -0.119 174.825 174.900 0.073 0.000 1.247 166 G CA -0.207 44.933 45.100 0.066 0.000 0.840 166 G HN 0.744 nan 8.290 nan 0.000 0.578 167 I N 0.617 121.225 120.570 0.064 0.000 2.498 167 I HA 0.285 4.459 4.170 0.006 0.000 0.290 167 I C -0.792 175.346 176.117 0.034 0.000 1.032 167 I CA -0.802 60.528 61.300 0.050 0.000 1.073 167 I CB 2.138 40.154 38.000 0.026 0.000 1.251 167 I HN 0.306 nan 8.210 nan 0.000 0.426 168 L N 8.199 129.437 121.223 0.026 0.000 2.313 168 L HA 0.700 5.044 4.340 0.006 0.000 0.283 168 L C -1.091 175.753 176.870 -0.042 0.000 1.013 168 L CA -0.327 54.502 54.840 -0.018 0.000 0.816 168 L CB 1.637 43.680 42.059 -0.027 0.000 1.236 168 L HN 0.337 nan 8.230 nan 0.000 0.419 169 V N 6.766 126.637 119.914 -0.072 0.000 2.487 169 V HA 0.689 4.812 4.120 0.006 0.000 0.298 169 V C -0.389 175.619 176.094 -0.143 0.000 1.028 169 V CA -0.513 61.734 62.300 -0.088 0.000 0.860 169 V CB 1.551 33.328 31.823 -0.076 0.000 0.991 169 V HN 0.873 nan 8.190 nan 0.000 0.427 170 L N 3.431 124.557 121.223 -0.162 0.000 2.653 170 L HA 0.781 5.125 4.340 0.006 0.000 0.257 170 L C -3.133 173.591 176.870 -0.243 0.000 0.969 170 L CA -1.743 52.949 54.840 -0.247 0.000 0.869 170 L CB 2.821 44.733 42.059 -0.245 0.000 1.439 170 L HN 0.376 nan 8.230 nan 0.000 0.414 171 P HA 0.378 nan 4.420 nan 0.000 0.284 171 P C -1.161 176.043 177.300 -0.160 0.000 1.253 171 P CA -0.318 62.624 63.100 -0.263 0.000 0.800 171 P CB 2.100 33.499 31.700 -0.501 0.000 0.961 172 V N 2.126 122.016 119.914 -0.039 0.000 2.686 172 V HA 0.847 4.970 4.120 0.006 0.000 0.306 172 V C 0.475 176.609 176.094 0.065 0.000 1.065 172 V CA 0.136 62.429 62.300 -0.011 0.000 0.894 172 V CB 1.326 33.146 31.823 -0.004 0.000 1.004 172 V HN 1.101 nan 8.190 nan 0.000 0.424 173 G N 3.871 112.705 108.800 0.057 0.000 2.334 173 G HA2 0.113 4.076 3.960 0.006 0.000 0.315 173 G HA3 0.113 4.076 3.960 0.006 0.000 0.315 173 G C -0.543 174.396 174.900 0.065 0.000 1.284 173 G CA 0.160 45.315 45.100 0.092 0.000 0.985 173 G HN 0.559 nan 8.290 nan 0.000 0.504 174 E N -0.737 119.497 120.200 0.056 0.000 2.872 174 E HA 0.186 4.540 4.350 0.006 0.000 0.221 174 E C 1.919 178.497 176.600 -0.037 0.000 1.119 174 E CA 0.391 56.804 56.400 0.022 0.000 1.048 174 E CB 0.086 29.803 29.700 0.027 0.000 2.574 174 E HN 0.400 nan 8.360 nan 0.000 0.568 175 E N 0.952 121.084 120.200 -0.113 0.000 2.106 175 E HA -0.063 4.291 4.350 0.006 0.000 0.192 175 E C 0.326 176.664 176.600 -0.436 0.000 0.984 175 E CA 1.130 57.346 56.400 -0.307 0.000 0.806 175 E CB -0.081 29.349 29.700 -0.449 0.000 0.750 175 E HN 0.272 nan 8.360 nan 0.000 0.458 176 H N 1.055 120.137 119.070 0.019 0.000 2.632 176 H HA 0.350 4.909 4.556 0.005 0.000 0.258 176 H C -0.440 174.869 175.328 -0.032 0.000 1.278 176 H CA -0.350 55.691 56.048 -0.012 0.000 1.352 176 H CB -0.016 29.797 29.762 0.084 0.000 1.418 176 H HN 0.135 nan 8.280 nan 0.000 0.513 177 Q N 1.653 121.416 119.800 -0.061 0.000 2.230 177 Q HA 0.414 4.757 4.340 0.006 0.000 0.248 177 Q C -0.831 174.996 176.000 -0.289 0.000 0.915 177 Q CA -0.438 55.342 55.803 -0.038 0.000 0.900 177 Q CB 1.735 30.486 28.738 0.023 0.000 1.229 177 Q HN 0.467 nan 8.270 nan 0.000 0.439 178 Y N 0.297 120.640 120.300 0.071 0.000 2.477 178 Y HA 0.306 4.860 4.550 0.007 0.000 0.347 178 Y C -0.646 175.274 175.900 0.033 0.000 0.981 178 Y CA -1.156 56.981 58.100 0.062 0.000 1.033 178 Y CB 1.321 39.808 38.460 0.046 0.000 1.245 178 Y HN 0.481 nan 8.280 nan 0.000 0.455 179 L N 4.829 126.157 121.223 0.176 0.000 2.462 179 L HA 0.261 4.604 4.340 0.006 0.000 0.272 179 L C -0.804 176.113 176.870 0.077 0.000 1.166 179 L CA 0.017 54.907 54.840 0.085 0.000 0.880 179 L CB -0.156 41.954 42.059 0.086 0.000 1.142 179 L HN 0.426 nan 8.230 nan 0.000 0.473 180 K N 5.575 125.984 120.400 0.015 0.000 2.316 180 K HA 0.456 4.780 4.320 0.006 0.000 0.251 180 K C -0.887 175.703 176.600 -0.016 0.000 0.934 180 K CA -0.741 55.550 56.287 0.007 0.000 0.802 180 K CB 2.267 34.762 32.500 -0.008 0.000 1.171 180 K HN 0.596 nan 8.250 nan 0.000 0.426 181 R N 1.479 121.977 120.500 -0.003 0.000 2.445 181 R HA 0.473 4.817 4.340 0.006 0.000 0.308 181 R C -1.240 175.065 176.300 0.009 0.000 0.961 181 R CA -0.558 55.540 56.100 -0.003 0.000 0.862 181 R CB 1.183 31.486 30.300 0.006 0.000 1.144 181 R HN 0.302 nan 8.270 nan 0.000 0.447 182 V N 5.330 125.254 119.914 0.016 0.000 2.444 182 V HA 0.493 4.616 4.120 0.006 0.000 0.294 182 V C -0.325 175.828 176.094 0.098 0.000 1.022 182 V CA -0.803 61.531 62.300 0.056 0.000 0.850 182 V CB 1.693 33.534 31.823 0.030 0.000 0.992 182 V HN 0.787 nan 8.190 nan 0.000 0.426 183 R N 3.091 123.661 120.500 0.117 0.000 2.445 183 R HA 0.593 4.936 4.340 0.006 0.000 0.308 183 R C -0.321 176.048 176.300 0.114 0.000 0.961 183 R CA -0.820 55.339 56.100 0.098 0.000 0.862 183 R CB 2.362 32.690 30.300 0.047 0.000 1.144 183 R HN 0.615 nan 8.270 nan 0.000 0.447 184 R N 2.610 123.152 120.500 0.070 0.000 2.221 184 R HA 0.219 4.563 4.340 0.006 0.000 0.327 184 R C -0.586 175.629 176.300 -0.142 0.000 1.033 184 R CA -0.315 55.709 56.100 -0.126 0.000 0.887 184 R CB 0.658 30.886 30.300 -0.120 0.000 1.057 184 R HN 0.488 nan 8.270 nan 0.000 0.455 185 R N 3.833 124.214 120.500 -0.198 0.000 2.312 185 R HA 0.237 4.581 4.340 0.006 0.000 0.310 185 R C 0.433 176.632 176.300 -0.168 0.000 1.064 185 R CA 0.167 56.187 56.100 -0.133 0.000 0.983 185 R CB 1.703 31.951 30.300 -0.086 0.000 1.139 185 R HN 1.066 nan 8.270 nan 0.000 0.536 186 G N 2.260 110.973 108.800 -0.146 0.000 2.634 186 G HA2 -0.429 3.535 3.960 0.006 0.000 0.318 186 G HA3 -0.429 3.535 3.960 0.006 0.000 0.318 186 G C 0.839 175.615 174.900 -0.207 0.000 1.207 186 G CA 0.320 45.338 45.100 -0.138 0.000 0.987 186 G HN 0.667 nan 8.290 nan 0.000 0.547 187 G N 0.646 109.338 108.800 -0.180 0.000 2.880 187 G HA2 0.430 4.394 3.960 0.006 0.000 0.209 187 G HA3 0.430 4.394 3.960 0.006 0.000 0.209 187 G C 0.600 175.322 174.900 -0.296 0.000 1.157 187 G CA 1.112 46.093 45.100 -0.199 0.000 0.779 187 G HN 0.708 nan 8.290 nan 0.000 0.539 188 E N -0.465 119.552 120.200 -0.305 0.000 2.248 188 E HA 0.524 4.878 4.350 0.006 0.000 0.272 188 E C -1.371 174.955 176.600 -0.458 0.000 1.008 188 E CA -0.563 55.688 56.400 -0.249 0.000 0.856 188 E CB 1.499 31.134 29.700 -0.108 0.000 1.120 188 E HN 0.110 nan 8.360 nan 0.000 0.397 189 F N 1.075 121.027 119.950 0.003 0.000 2.520 189 F HA 0.413 4.943 4.527 0.004 0.000 0.322 189 F C -0.330 175.470 175.800 -0.001 0.000 1.103 189 F CA -0.872 57.129 58.000 0.002 0.000 0.926 189 F CB 1.044 40.046 39.000 0.003 0.000 1.154 189 F HN 0.202 nan 8.300 nan 0.000 0.453 190 I N 4.424 125.095 120.570 0.169 0.000 2.389 190 I HA 0.376 4.550 4.170 0.006 0.000 0.288 190 I C -0.503 175.664 176.117 0.083 0.000 0.999 190 I CA -0.238 61.118 61.300 0.094 0.000 1.129 190 I CB 1.263 39.291 38.000 0.047 0.000 1.288 190 I HN 0.388 nan 8.210 nan 0.000 0.444 191 I N 6.579 127.185 120.570 0.059 0.000 2.336 191 I HA 0.394 4.568 4.170 0.006 0.000 0.292 191 I C -0.565 175.562 176.117 0.016 0.000 0.991 191 I CA -0.423 60.897 61.300 0.032 0.000 1.227 191 I CB 1.005 39.015 38.000 0.016 0.000 1.366 191 I HN 0.598 nan 8.210 nan 0.000 0.466 192 D N 3.460 123.867 120.400 0.012 0.000 2.531 192 D HA 0.391 5.034 4.640 0.006 0.000 0.244 192 D C -0.951 175.351 176.300 0.004 0.000 1.090 192 D CA -0.525 53.477 54.000 0.003 0.000 0.989 192 D CB 1.963 42.767 40.800 0.007 0.000 1.433 192 D HN 0.217 nan 8.370 nan 0.000 0.492 193 T N 0.455 115.008 114.554 -0.002 0.000 2.779 193 T HA 0.399 4.753 4.350 0.006 0.000 0.280 193 T C 1.110 175.836 174.700 0.043 0.000 0.987 193 T CA -0.552 61.555 62.100 0.012 0.000 0.966 193 T CB 1.774 70.609 68.868 -0.055 0.000 0.933 193 T HN 0.294 nan 8.240 nan 0.000 0.442 194 V N 2.369 122.331 119.914 0.081 0.000 2.398 194 V HA 0.217 4.340 4.120 0.006 0.000 0.236 194 V C 0.788 176.964 176.094 0.137 0.000 1.054 194 V CA 0.810 63.164 62.300 0.090 0.000 1.060 194 V CB -0.271 31.596 31.823 0.075 0.000 0.707 194 V HN 0.993 nan 8.190 nan 0.000 0.480 195 E N -0.709 119.608 120.200 0.195 0.000 2.429 195 E HA 0.627 4.981 4.350 0.006 0.000 0.280 195 E C -0.986 175.767 176.600 0.255 0.000 1.068 195 E CA -0.612 55.930 56.400 0.236 0.000 0.837 195 E CB 1.674 31.482 29.700 0.180 0.000 1.357 195 E HN 0.236 nan 8.360 nan 0.000 0.455 196 A N 0.702 123.609 122.820 0.145 0.000 2.462 196 A HA 0.553 4.877 4.320 0.006 0.000 0.243 196 A C 0.390 177.933 177.584 -0.069 0.000 1.076 196 A CA 0.317 52.222 52.037 -0.221 0.000 0.773 196 A CB 0.080 18.926 19.000 -0.257 0.000 1.010 196 A HN 1.073 nan 8.150 nan 0.000 0.493 197 V N -0.962 118.893 119.914 -0.098 0.000 3.203 197 V HA 0.949 5.073 4.120 0.006 0.000 0.305 197 V C -0.448 175.656 176.094 0.016 0.000 1.361 197 V CA -0.900 61.424 62.300 0.040 0.000 1.066 197 V CB 1.702 33.686 31.823 0.268 0.000 1.085 197 V HN 1.226 nan 8.190 nan 0.000 0.456 198 R N 0.248 120.747 120.500 -0.001 0.000 2.549 198 R HA 0.763 5.107 4.340 0.006 0.000 0.291 198 R C -2.059 174.165 176.300 -0.128 0.000 1.164 198 R CA -0.397 55.693 56.100 -0.015 0.000 0.973 198 R CB 0.947 31.199 30.300 -0.079 0.000 1.210 198 R HN 0.813 nan 8.270 nan 0.000 0.422 199 F N 1.265 121.189 119.950 -0.044 0.000 2.618 199 F HA 0.705 5.236 4.527 0.007 0.000 0.332 199 F C 0.934 176.715 175.800 -0.031 0.000 1.061 199 F CA -1.017 56.961 58.000 -0.037 0.000 0.974 199 F CB 1.883 40.860 39.000 -0.039 0.000 1.310 199 F HN 0.450 nan 8.300 nan 0.000 0.491 200 V N 0.005 120.025 119.914 0.176 0.000 3.051 200 V HA 0.384 4.508 4.120 0.006 0.000 0.306 200 V C -2.499 173.659 176.094 0.106 0.000 1.083 200 V CA -1.685 60.675 62.300 0.100 0.000 1.104 200 V CB -0.110 31.754 31.823 0.068 0.000 1.027 200 V HN 0.445 nan 8.190 nan 0.000 0.483 201 P HA 0.226 nan 4.420 nan 0.000 0.272 201 P C -0.664 176.688 177.300 0.086 0.000 1.223 201 P CA -0.308 62.842 63.100 0.083 0.000 0.784 201 P CB 0.595 32.346 31.700 0.086 0.000 0.923 202 L N 3.531 124.809 121.223 0.093 0.000 2.282 202 L HA 0.176 4.519 4.340 0.006 0.000 0.287 202 L C -0.596 176.482 176.870 0.346 0.000 1.075 202 L CA -0.386 54.516 54.840 0.104 0.000 0.839 202 L CB 0.100 42.085 42.059 -0.123 0.000 1.219 202 L HN 0.012 nan 8.230 nan 0.000 0.434 203 V N 5.502 125.565 119.914 0.249 0.000 2.470 203 V HA 0.185 4.308 4.120 0.006 0.000 0.276 203 V C 0.598 176.821 176.094 0.214 0.000 1.040 203 V CA -0.491 61.931 62.300 0.203 0.000 1.008 203 V CB 0.727 32.609 31.823 0.097 0.000 0.990 203 V HN 0.667 nan 8.190 nan 0.000 0.477 204 K N 3.330 123.735 120.400 0.009 0.000 2.218 204 K HA 0.592 4.916 4.320 0.006 0.000 0.276 204 K C 0.747 177.231 176.600 -0.194 0.000 1.022 204 K CA 0.761 56.839 56.287 -0.348 0.000 0.946 204 K CB 1.006 32.940 32.500 -0.943 0.000 1.000 204 K HN 1.000 nan 8.250 nan 0.000 0.468 205 G N 2.266 110.967 108.800 -0.165 0.000 2.516 205 G HA2 -0.258 3.705 3.960 0.006 0.000 0.220 205 G HA3 -0.258 3.705 3.960 0.006 0.000 0.220 205 G C -0.867 173.986 174.900 -0.077 0.000 1.165 205 G CA -0.032 44.994 45.100 -0.124 0.000 1.013 205 G HN 0.809 nan 8.290 nan 0.000 0.590 206 E N 1.217 121.377 120.200 -0.065 0.000 2.442 206 E HA 0.411 4.765 4.350 0.006 0.000 0.262 206 E C 0.691 177.266 176.600 -0.042 0.000 1.004 206 E CA -0.290 56.079 56.400 -0.052 0.000 0.928 206 E CB 0.570 30.247 29.700 -0.037 0.000 0.937 206 E HN 0.616 nan 8.360 nan 0.000 0.446 207 L N 1.437 122.625 121.223 -0.058 0.000 2.490 207 L HA 0.591 4.935 4.340 0.006 0.000 0.245 207 L C 0.439 177.336 176.870 0.046 0.000 1.185 207 L CA -0.476 54.336 54.840 -0.047 0.000 0.813 207 L CB 0.511 42.435 42.059 -0.224 0.000 1.233 207 L HN 0.839 nan 8.230 nan 0.000 0.489 208 A N 0.000 122.899 122.820 0.132 0.000 2.254 208 A HA 0.000 4.324 4.320 0.006 0.000 0.244 208 A CA 0.000 52.108 52.037 0.118 0.000 0.836 208 A CB 0.000 19.043 19.000 0.071 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486