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 2rem_1_C DATA FIRST_RESID 3 DATA SEQUENCE NHLPVVGEDY VEIPDGRPFA PLAGKIEVVE IFGYTCPHCA HFDSKLQAWG DATA SEQUENCE ARQAKDVRFT LVPAVFGGVW DPFARAYLAA DVLGVAKRSH TAMFEAIHEK DATA SEQUENCE GSVPIQNVGP DELAVFYAGY GVQPDRFVAT FNGPEVEKRF QAARAYALKV DATA SEQUENCE RPVGTPTIVV NGRYMVTGHD FEDTLRITDY LVSRERAASH G 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.538 175.510 0.046 0.000 1.280 3 N CA 0.000 53.100 53.050 0.083 0.000 0.885 3 N CB 0.000 38.550 38.487 0.105 0.000 1.341 4 H N -0.108 118.968 119.070 0.010 0.000 3.012 4 H HA 0.584 5.144 4.556 0.008 0.000 0.367 4 H C -1.133 174.054 175.328 -0.235 0.000 1.211 4 H CA -1.064 54.925 56.048 -0.098 0.000 1.139 4 H CB 1.014 30.756 29.762 -0.033 0.000 1.838 4 H HN 0.067 nan 8.280 nan 0.000 0.550 5 L N 2.236 123.372 121.223 -0.144 0.000 2.485 5 L HA 0.234 4.579 4.340 0.008 0.000 0.275 5 L C -2.026 174.912 176.870 0.114 0.000 1.207 5 L CA -1.731 52.985 54.840 -0.207 0.000 0.855 5 L CB 0.118 42.103 42.059 -0.125 0.000 1.114 5 L HN 0.522 nan 8.230 nan 0.000 0.485 6 P HA 0.020 nan 4.420 nan 0.000 0.265 6 P C -0.848 176.710 177.300 0.430 0.000 1.193 6 P CA -0.011 63.283 63.100 0.324 0.000 0.765 6 P CB 0.623 32.462 31.700 0.231 0.000 0.823 7 V N 4.852 124.977 119.914 0.352 0.000 2.417 7 V HA 0.147 4.272 4.120 0.008 0.000 0.291 7 V C 0.340 176.357 176.094 -0.128 0.000 1.024 7 V CA -0.825 61.561 62.300 0.143 0.000 0.861 7 V CB 1.898 33.742 31.823 0.035 0.000 0.985 7 V HN 0.265 nan 8.190 nan 0.000 0.436 8 V N 4.533 124.231 119.914 -0.361 0.000 2.694 8 V HA 0.363 4.488 4.120 0.008 0.000 0.306 8 V C 1.564 177.453 176.094 -0.343 0.000 1.054 8 V CA 1.444 63.311 62.300 -0.722 0.000 1.161 8 V CB 0.210 31.776 31.823 -0.429 0.000 0.916 8 V HN 1.316 nan 8.190 nan 0.000 0.490 9 G N 3.054 111.665 108.800 -0.314 0.000 2.179 9 G HA2 -0.246 3.718 3.960 0.008 0.000 0.260 9 G HA3 -0.246 3.718 3.960 0.008 0.000 0.260 9 G C 0.474 175.311 174.900 -0.104 0.000 0.977 9 G CA 0.675 45.680 45.100 -0.158 0.000 0.641 9 G HN 0.751 nan 8.290 nan 0.000 0.533 10 E N -1.016 119.125 120.200 -0.098 0.000 2.629 10 E HA 0.109 4.464 4.350 0.008 0.000 0.197 10 E C 1.164 177.790 176.600 0.043 0.000 0.955 10 E CA 0.203 56.587 56.400 -0.026 0.000 1.191 10 E CB 0.182 29.866 29.700 -0.027 0.000 1.175 10 E HN 0.277 nan 8.360 nan 0.000 0.501 11 D N -0.259 120.204 120.400 0.104 0.000 2.380 11 D HA 0.070 4.715 4.640 0.008 0.000 0.212 11 D C 0.094 176.572 176.300 0.297 0.000 1.021 11 D CA 0.676 54.815 54.000 0.230 0.000 0.884 11 D CB 0.769 41.780 40.800 0.352 0.000 1.001 11 D HN 0.159 nan 8.370 nan 0.000 0.506 12 Y N -0.758 119.594 120.300 0.087 0.000 2.689 12 Y HA 0.504 5.059 4.550 0.008 0.000 0.333 12 Y C -1.362 174.596 175.900 0.097 0.000 1.208 12 Y CA -1.726 56.433 58.100 0.099 0.000 1.055 12 Y CB 0.971 39.512 38.460 0.134 0.000 1.304 12 Y HN -0.233 nan 8.280 nan 0.000 0.455 13 V N -1.515 118.456 119.914 0.095 0.000 2.841 13 V HA 0.650 4.775 4.120 0.008 0.000 0.310 13 V C -0.842 175.379 176.094 0.211 0.000 1.090 13 V CA -1.111 61.179 62.300 -0.016 0.000 0.930 13 V CB 1.825 33.630 31.823 -0.031 0.000 1.014 13 V HN 0.926 nan 8.190 nan 0.000 0.425 14 E N 2.849 123.150 120.200 0.169 0.000 2.349 14 E HA 0.537 4.892 4.350 0.008 0.000 0.265 14 E C -0.943 175.672 176.600 0.026 0.000 1.064 14 E CA -0.590 55.888 56.400 0.129 0.000 0.886 14 E CB 2.216 31.980 29.700 0.106 0.000 1.036 14 E HN 0.672 nan 8.360 nan 0.000 0.413 15 I N 3.807 124.361 120.570 -0.027 0.000 2.297 15 I HA 0.173 4.347 4.170 0.008 0.000 0.291 15 I C -2.201 173.885 176.117 -0.052 0.000 1.033 15 I CA -2.231 59.041 61.300 -0.045 0.000 1.253 15 I CB 0.784 38.744 38.000 -0.066 0.000 1.396 15 I HN 0.137 nan 8.210 nan 0.000 0.476 16 P HA -0.007 nan 4.420 nan 0.000 0.261 16 P C -0.391 176.887 177.300 -0.037 0.000 1.183 16 P CA 0.332 63.412 63.100 -0.033 0.000 0.761 16 P CB 0.228 31.912 31.700 -0.027 0.000 0.785 17 D N 0.828 121.208 120.400 -0.034 0.000 2.882 17 D HA -0.147 4.498 4.640 0.008 0.000 0.229 17 D C 0.813 177.093 176.300 -0.034 0.000 1.167 17 D CA 1.522 55.504 54.000 -0.029 0.000 0.759 17 D CB -1.567 39.220 40.800 -0.021 0.000 1.088 17 D HN 0.567 nan 8.370 nan 0.000 0.425 18 G N 0.053 108.822 108.800 -0.051 0.000 2.414 18 G HA2 0.274 4.239 3.960 0.008 0.000 0.236 18 G HA3 0.274 4.239 3.960 0.008 0.000 0.236 18 G C 0.384 175.274 174.900 -0.017 0.000 1.293 18 G CA -0.227 44.843 45.100 -0.051 0.000 0.869 18 G HN 0.007 nan 8.290 nan 0.000 0.556 19 R N 2.110 122.625 120.500 0.025 0.000 2.686 19 R HA 0.447 4.792 4.340 0.008 0.000 0.286 19 R C -2.519 173.886 176.300 0.175 0.000 0.969 19 R CA -2.153 53.990 56.100 0.071 0.000 0.898 19 R CB 2.157 32.492 30.300 0.058 0.000 1.183 19 R HN 0.381 nan 8.270 nan 0.000 0.456 20 P HA 0.019 nan 4.420 nan 0.000 0.270 20 P C 0.595 178.057 177.300 0.270 0.000 1.223 20 P CA -0.286 62.958 63.100 0.241 0.000 0.785 20 P CB 0.504 32.291 31.700 0.145 0.000 0.923 21 F N 1.321 121.299 119.950 0.048 0.000 2.216 21 F HA 0.067 4.597 4.527 0.006 0.000 0.300 21 F C 0.768 176.526 175.800 -0.070 0.000 1.085 21 F CA 1.265 59.163 58.000 -0.170 0.000 1.326 21 F CB -0.150 38.472 39.000 -0.630 0.000 1.027 21 F HN 0.426 nan 8.300 nan 0.000 0.497 22 A N -0.675 122.110 122.820 -0.059 0.000 2.515 22 A HA 0.644 4.969 4.320 0.008 0.000 0.296 22 A C -2.623 174.949 177.584 -0.020 0.000 1.094 22 A CA -1.745 50.224 52.037 -0.113 0.000 0.718 22 A CB 0.408 19.372 19.000 -0.061 0.000 1.307 22 A HN -0.074 nan 8.150 nan 0.000 0.408 23 P HA 0.114 nan 4.420 nan 0.000 0.266 23 P C 0.880 178.191 177.300 0.019 0.000 1.193 23 P CA -0.047 63.052 63.100 -0.002 0.000 0.770 23 P CB 0.405 32.097 31.700 -0.013 0.000 0.836 24 L N 2.599 123.840 121.223 0.030 0.000 2.046 24 L HA -0.188 4.156 4.340 0.008 0.000 0.208 24 L C 1.376 178.263 176.870 0.029 0.000 1.077 24 L CA 1.449 56.314 54.840 0.041 0.000 0.747 24 L CB -0.954 41.132 42.059 0.045 0.000 0.896 24 L HN 0.537 nan 8.230 nan 0.000 0.432 25 A N 0.265 123.095 122.820 0.016 0.000 2.640 25 A HA -0.134 4.191 4.320 0.008 0.000 0.300 25 A C 1.340 178.930 177.584 0.009 0.000 1.499 25 A CA 0.851 52.894 52.037 0.009 0.000 0.759 25 A CB -1.936 17.069 19.000 0.007 0.000 1.048 25 A HN 1.039 nan 8.150 nan 0.000 0.450 26 G N -1.989 106.815 108.800 0.008 0.000 2.184 26 G HA2 -0.278 3.686 3.960 0.008 0.000 0.264 26 G HA3 -0.278 3.686 3.960 0.008 0.000 0.264 26 G C 0.169 175.074 174.900 0.009 0.000 0.975 26 G CA 1.123 46.223 45.100 -0.000 0.000 0.642 26 G HN 1.103 nan 8.290 nan 0.000 0.536 27 K N -0.347 120.068 120.400 0.026 0.000 2.211 27 K HA 0.722 5.047 4.320 0.008 0.000 0.237 27 K C -0.000 176.637 176.600 0.062 0.000 1.002 27 K CA -0.994 55.318 56.287 0.041 0.000 0.885 27 K CB 1.650 34.181 32.500 0.052 0.000 1.136 27 K HN 0.154 nan 8.250 nan 0.000 0.448 28 I N 1.302 121.920 120.570 0.080 0.000 2.312 28 I HA 0.111 4.286 4.170 0.008 0.000 0.290 28 I C 0.546 176.750 176.117 0.146 0.000 1.008 28 I CA -0.287 61.081 61.300 0.113 0.000 1.226 28 I CB 1.131 39.201 38.000 0.117 0.000 1.371 28 I HN 0.452 nan 8.210 nan 0.000 0.468 29 E N 6.343 126.637 120.200 0.156 0.000 2.259 29 E HA 0.423 4.778 4.350 0.008 0.000 0.281 29 E C -1.406 175.332 176.600 0.229 0.000 1.027 29 E CA -0.506 56.002 56.400 0.179 0.000 0.838 29 E CB 1.259 31.052 29.700 0.156 0.000 1.066 29 E HN 0.359 nan 8.360 nan 0.000 0.401 30 V N 5.535 125.623 119.914 0.291 0.000 2.407 30 V HA 0.249 4.374 4.120 0.008 0.000 0.291 30 V C -0.320 175.976 176.094 0.336 0.000 1.018 30 V CA -0.813 61.690 62.300 0.338 0.000 0.842 30 V CB 1.602 33.706 31.823 0.469 0.000 0.996 30 V HN 0.503 nan 8.190 nan 0.000 0.426 31 V N 4.187 124.236 119.914 0.225 0.000 2.472 31 V HA 0.423 4.548 4.120 0.008 0.000 0.290 31 V C 0.131 176.334 176.094 0.182 0.000 1.037 31 V CA -0.491 61.871 62.300 0.104 0.000 0.908 31 V CB 1.870 33.704 31.823 0.017 0.000 0.985 31 V HN 0.918 nan 8.190 nan 0.000 0.454 32 E N 4.732 125.018 120.200 0.144 0.000 2.113 32 E HA 0.427 4.781 4.350 0.008 0.000 0.273 32 E C -1.037 175.659 176.600 0.159 0.000 0.924 32 E CA -0.584 55.944 56.400 0.213 0.000 0.764 32 E CB 1.152 31.031 29.700 0.299 0.000 1.104 32 E HN 0.606 nan 8.360 nan 0.000 0.406 33 I N 6.451 127.129 120.570 0.179 0.000 2.352 33 I HA 0.223 4.398 4.170 0.008 0.000 0.290 33 I C -0.158 176.068 176.117 0.181 0.000 1.036 33 I CA -0.412 60.954 61.300 0.111 0.000 1.336 33 I CB -0.014 38.047 38.000 0.103 0.000 1.407 33 I HN 0.381 nan 8.210 nan 0.000 0.497 34 F N 4.157 124.067 119.950 -0.067 0.000 2.629 34 F HA 0.943 5.475 4.527 0.007 0.000 0.316 34 F C -0.339 175.476 175.800 0.025 0.000 1.081 34 F CA -1.090 56.934 58.000 0.040 0.000 0.954 34 F CB 1.476 40.512 39.000 0.060 0.000 1.337 34 F HN 0.350 nan 8.300 nan 0.000 0.474 35 G N 0.619 109.459 108.800 0.068 0.000 2.617 35 G HA2 0.358 4.323 3.960 0.008 0.000 0.306 35 G HA3 0.358 4.323 3.960 0.008 0.000 0.306 35 G C -0.741 174.275 174.900 0.192 0.000 1.360 35 G CA -0.722 44.344 45.100 -0.058 0.000 0.983 35 G HN 0.906 nan 8.290 nan 0.000 0.496 36 Y N 0.877 121.218 120.300 0.069 0.000 2.241 36 Y HA -0.269 4.285 4.550 0.006 0.000 0.286 36 Y C 3.198 179.034 175.900 -0.105 0.000 1.166 36 Y CA 1.793 59.829 58.100 -0.106 0.000 1.203 36 Y CB 0.214 38.505 38.460 -0.282 0.000 0.977 36 Y HN 0.616 nan 8.280 nan 0.000 0.529 37 T N -3.436 110.973 114.554 -0.243 0.000 3.085 37 T HA -0.098 4.257 4.350 0.008 0.000 0.263 37 T C 0.680 175.327 174.700 -0.089 0.000 1.127 37 T CA 0.128 61.979 62.100 -0.415 0.000 1.103 37 T CB -0.924 67.510 68.868 -0.723 0.000 0.921 37 T HN 0.282 nan 8.240 nan 0.000 0.510 38 C N 4.628 123.926 119.300 -0.003 0.000 2.373 38 C HA 0.470 4.934 4.460 0.008 0.000 0.354 38 C C -0.776 174.065 174.990 -0.249 0.000 1.249 38 C CA -2.248 56.773 59.018 0.005 0.000 1.784 38 C CB 0.974 28.845 27.740 0.219 0.000 2.408 38 C HN 0.304 nan 8.230 nan 0.000 0.542 39 P HA -0.098 nan 4.420 nan 0.000 0.223 39 P C 0.734 177.547 177.300 -0.812 0.000 1.151 39 P CA 1.624 64.106 63.100 -1.030 0.000 0.787 39 P CB 0.020 31.320 31.700 -0.666 0.000 0.788 40 H N -1.137 117.837 119.070 -0.160 0.000 2.363 40 H HA -0.028 4.533 4.556 0.008 0.000 0.301 40 H C 2.296 177.620 175.328 -0.008 0.000 1.074 40 H CA 1.359 57.478 56.048 0.117 0.000 1.354 40 H CB -0.934 28.956 29.762 0.213 0.000 1.397 40 H HN 0.119 nan 8.280 nan 0.000 0.516 41 C N 0.690 119.997 119.300 0.012 0.000 2.429 41 C HA -0.124 4.341 4.460 0.008 0.000 0.277 41 C C 3.094 177.585 174.990 -0.830 0.000 1.262 41 C CA 0.954 59.900 59.018 -0.119 0.000 1.733 41 C CB -1.046 26.826 27.740 0.220 0.000 2.010 41 C HN 0.707 nan 8.230 nan 0.000 0.483 42 A N -0.083 122.082 122.820 -1.091 0.000 1.883 42 A HA -0.246 4.079 4.320 0.008 0.000 0.217 42 A C 1.736 178.922 177.584 -0.664 0.000 1.186 42 A CA 1.956 53.215 52.037 -1.297 0.000 0.624 42 A CB -1.066 17.413 19.000 -0.868 0.000 0.822 42 A HN 0.818 nan 8.150 nan 0.000 0.444 43 H N -3.244 115.626 119.070 -0.333 0.000 2.428 43 H HA -0.029 4.532 4.556 0.008 0.000 0.296 43 H C 1.776 176.961 175.328 -0.238 0.000 1.062 43 H CA 1.131 57.118 56.048 -0.102 0.000 1.350 43 H CB -0.056 29.827 29.762 0.203 0.000 1.403 43 H HN 0.533 nan 8.280 nan 0.000 0.533 44 F N 1.864 121.376 119.950 -0.730 0.000 2.367 44 F HA -0.087 4.446 4.527 0.009 0.000 0.298 44 F C 1.911 177.383 175.800 -0.546 0.000 1.094 44 F CA 1.167 58.469 58.000 -1.163 0.000 1.409 44 F CB -0.394 37.882 39.000 -1.206 0.000 1.064 44 F HN 0.110 nan 8.300 nan 0.000 0.528 45 D N -0.653 119.481 120.400 -0.444 0.000 2.116 45 D HA -0.251 4.394 4.640 0.008 0.000 0.193 45 D C 2.400 178.564 176.300 -0.227 0.000 0.998 45 D CA 1.959 55.758 54.000 -0.334 0.000 0.836 45 D CB -0.420 40.216 40.800 -0.273 0.000 0.951 45 D HN 0.221 nan 8.370 nan 0.000 0.449 46 S N -0.849 114.760 115.700 -0.152 0.000 2.353 46 S HA -0.198 4.276 4.470 0.008 0.000 0.222 46 S C 1.910 176.449 174.600 -0.102 0.000 1.035 46 S CA 1.482 59.641 58.200 -0.070 0.000 1.025 46 S CB -0.297 62.894 63.200 -0.016 0.000 0.902 46 S HN 0.262 nan 8.310 nan 0.000 0.440 47 K N 0.096 120.412 120.400 -0.140 0.000 2.097 47 K HA -0.041 4.284 4.320 0.008 0.000 0.205 47 K C 2.106 178.566 176.600 -0.235 0.000 1.050 47 K CA 1.206 57.428 56.287 -0.107 0.000 0.938 47 K CB -0.371 32.137 32.500 0.013 0.000 0.718 47 K HN 0.317 nan 8.250 nan 0.000 0.442 48 L N 1.526 122.394 121.223 -0.592 0.000 2.056 48 L HA -0.180 4.164 4.340 0.008 0.000 0.207 48 L C 2.147 178.851 176.870 -0.277 0.000 1.078 48 L CA 1.748 56.171 54.840 -0.696 0.000 0.749 48 L CB -0.352 40.997 42.059 -1.183 0.000 0.901 48 L HN 0.115 nan 8.230 nan 0.000 0.433 49 Q N -0.306 119.394 119.800 -0.167 0.000 2.119 49 Q HA -0.075 4.270 4.340 0.008 0.000 0.201 49 Q C 2.314 178.293 176.000 -0.035 0.000 0.972 49 Q CA 1.566 57.346 55.803 -0.038 0.000 0.847 49 Q CB -0.666 28.085 28.738 0.021 0.000 0.903 49 Q HN 0.653 nan 8.270 nan 0.000 0.433 50 A N 0.004 122.803 122.820 -0.035 0.000 1.877 50 A HA -0.189 4.135 4.320 0.008 0.000 0.216 50 A C 1.920 179.487 177.584 -0.028 0.000 1.186 50 A CA 1.332 53.356 52.037 -0.022 0.000 0.620 50 A CB -1.170 17.827 19.000 -0.005 0.000 0.822 50 A HN 0.533 nan 8.150 nan 0.000 0.443 51 W N 0.707 121.885 121.300 -0.203 0.000 2.317 51 W HA -0.180 4.485 4.660 0.007 0.000 0.318 51 W C 2.241 178.602 176.519 -0.264 0.000 1.227 51 W CA 2.625 59.831 57.345 -0.230 0.000 1.269 51 W CB -0.666 28.622 29.460 -0.287 0.000 1.155 51 W HN 0.270 nan 8.180 nan 0.000 0.484 52 G N 0.037 108.745 108.800 -0.152 0.000 2.469 52 G HA2 -0.283 3.681 3.960 0.008 0.000 0.219 52 G HA3 -0.283 3.681 3.960 0.008 0.000 0.219 52 G C 1.556 176.274 174.900 -0.304 0.000 1.150 52 G CA 1.592 46.481 45.100 -0.350 0.000 0.763 52 G HN 0.548 nan 8.290 nan 0.000 0.561 53 A N 1.018 123.726 122.820 -0.187 0.000 2.067 53 A HA 0.044 4.369 4.320 0.008 0.000 0.219 53 A C 2.277 179.749 177.584 -0.186 0.000 1.158 53 A CA 1.510 53.465 52.037 -0.136 0.000 0.661 53 A CB -0.252 18.704 19.000 -0.074 0.000 0.801 53 A HN 0.554 nan 8.150 nan 0.000 0.452 54 R N -1.073 119.259 120.500 -0.279 0.000 2.334 54 R HA 0.160 4.505 4.340 0.008 0.000 0.216 54 R C -0.363 175.727 176.300 -0.349 0.000 0.905 54 R CA -0.314 55.625 56.100 -0.267 0.000 1.064 54 R CB 0.027 30.190 30.300 -0.228 0.000 1.046 54 R HN 0.246 nan 8.270 nan 0.000 0.508 55 Q N 1.551 121.066 119.800 -0.474 0.000 2.373 55 Q HA 0.317 4.662 4.340 0.008 0.000 0.255 55 Q C 0.063 175.917 176.000 -0.243 0.000 0.980 55 Q CA 0.130 55.656 55.803 -0.462 0.000 0.882 55 Q CB 1.212 29.569 28.738 -0.636 0.000 1.249 55 Q HN 0.338 nan 8.270 nan 0.000 0.438 56 A N 2.213 124.926 122.820 -0.179 0.000 2.366 56 A HA 0.058 4.383 4.320 0.008 0.000 0.250 56 A C 1.119 178.658 177.584 -0.075 0.000 1.099 56 A CA 0.023 51.999 52.037 -0.102 0.000 0.794 56 A CB 0.195 19.153 19.000 -0.069 0.000 1.056 56 A HN 0.783 nan 8.150 nan 0.000 0.499 57 K N -0.011 120.361 120.400 -0.046 0.000 2.442 57 K HA -0.139 4.185 4.320 0.008 0.000 0.198 57 K C 0.146 176.739 176.600 -0.011 0.000 1.042 57 K CA 1.599 57.870 56.287 -0.026 0.000 0.958 57 K CB -0.131 32.358 32.500 -0.018 0.000 0.766 57 K HN 0.718 nan 8.250 nan 0.000 0.474 58 D N 1.113 121.507 120.400 -0.010 0.000 2.340 58 D HA -0.017 4.628 4.640 0.008 0.000 0.220 58 D C 0.213 176.527 176.300 0.024 0.000 1.039 58 D CA -0.155 53.849 54.000 0.006 0.000 0.866 58 D CB 0.051 40.855 40.800 0.006 0.000 0.913 58 D HN -0.013 nan 8.370 nan 0.000 0.523 59 V N 1.090 121.013 119.914 0.015 0.000 2.407 59 V HA 0.267 4.391 4.120 0.008 0.000 0.278 59 V C 0.294 176.440 176.094 0.086 0.000 1.037 59 V CA -0.867 61.465 62.300 0.053 0.000 0.900 59 V CB 1.362 33.183 31.823 -0.003 0.000 0.983 59 V HN 0.051 nan 8.190 nan 0.000 0.459 60 R N 4.676 125.256 120.500 0.133 0.000 2.239 60 R HA 0.381 4.725 4.340 0.008 0.000 0.332 60 R C -1.293 175.148 176.300 0.236 0.000 0.988 60 R CA -0.556 55.629 56.100 0.141 0.000 0.859 60 R CB 0.612 30.971 30.300 0.099 0.000 1.148 60 R HN 0.568 nan 8.270 nan 0.000 0.482 61 F N 3.882 123.884 119.950 0.087 0.000 2.405 61 F HA 0.402 4.934 4.527 0.008 0.000 0.355 61 F C -1.022 174.813 175.800 0.058 0.000 1.121 61 F CA -0.168 57.909 58.000 0.129 0.000 1.112 61 F CB 1.578 40.698 39.000 0.199 0.000 1.126 61 F HN 0.336 nan 8.300 nan 0.000 0.481 62 T N 7.682 121.951 114.554 -0.473 0.000 2.841 62 T HA 0.465 4.819 4.350 0.008 0.000 0.285 62 T C -0.415 173.887 174.700 -0.663 0.000 0.991 62 T CA -0.584 61.221 62.100 -0.492 0.000 0.966 62 T CB 1.210 69.951 68.868 -0.212 0.000 0.962 62 T HN 0.447 nan 8.240 nan 0.000 0.438 63 L N 3.200 124.041 121.223 -0.637 0.000 2.305 63 L HA 0.579 4.924 4.340 0.008 0.000 0.281 63 L C -0.429 176.242 176.870 -0.332 0.000 1.085 63 L CA -0.775 53.771 54.840 -0.490 0.000 0.813 63 L CB 0.959 42.614 42.059 -0.672 0.000 1.157 63 L HN 0.319 nan 8.230 nan 0.000 0.436 64 V N 5.075 124.839 119.914 -0.251 0.000 2.407 64 V HA 0.328 4.452 4.120 0.008 0.000 0.291 64 V C -2.082 173.812 176.094 -0.333 0.000 1.018 64 V CA -1.669 60.388 62.300 -0.406 0.000 0.842 64 V CB 1.821 33.236 31.823 -0.680 0.000 0.996 64 V HN 0.602 nan 8.190 nan 0.000 0.426 65 P HA 0.204 nan 4.420 nan 0.000 0.271 65 P C -0.397 176.523 177.300 -0.633 0.000 1.216 65 P CA -0.051 62.522 63.100 -0.879 0.000 0.771 65 P CB 1.154 32.560 31.700 -0.490 0.000 0.864 66 A N 4.071 126.429 122.820 -0.770 0.000 2.444 66 A HA 0.234 4.559 4.320 0.008 0.000 0.273 66 A C 0.387 177.477 177.584 -0.823 0.000 1.136 66 A CA -0.280 51.127 52.037 -1.051 0.000 0.799 66 A CB -0.434 17.492 19.000 -1.791 0.000 1.081 66 A HN 0.397 nan 8.150 nan 0.000 0.509 67 V N 5.013 124.562 119.914 -0.609 0.000 2.221 67 V HA 0.148 4.273 4.120 0.008 0.000 0.258 67 V C 0.074 176.120 176.094 -0.080 0.000 1.179 67 V CA 0.396 62.490 62.300 -0.344 0.000 1.022 67 V CB -1.182 30.297 31.823 -0.574 0.000 1.228 67 V HN 0.915 nan 8.190 nan 0.000 0.487 68 F N 2.092 121.883 119.950 -0.265 0.000 2.654 68 F HA 0.478 5.011 4.527 0.010 0.000 0.303 68 F C 1.546 177.271 175.800 -0.125 0.000 1.099 68 F CA -0.020 57.728 58.000 -0.420 0.000 1.270 68 F CB 0.794 39.104 39.000 -1.151 0.000 1.024 68 F HN 0.653 nan 8.300 nan 0.000 0.548 69 G N 0.941 109.889 108.800 0.247 0.000 2.782 69 G HA2 0.077 4.041 3.960 0.008 0.000 0.228 69 G HA3 0.077 4.041 3.960 0.008 0.000 0.228 69 G C 0.488 175.635 174.900 0.411 0.000 1.372 69 G CA -0.584 44.687 45.100 0.284 0.000 0.862 69 G HN 0.951 nan 8.290 nan 0.000 0.547 70 G N -1.797 107.191 108.800 0.314 0.000 2.634 70 G HA2 -0.022 3.942 3.960 0.008 0.000 0.309 70 G HA3 -0.022 3.942 3.960 0.008 0.000 0.309 70 G C 2.000 177.088 174.900 0.314 0.000 1.265 70 G CA 2.776 48.054 45.100 0.297 0.000 0.998 70 G HN 2.545 nan 8.290 nan 0.000 0.551 71 V N -2.947 117.126 119.914 0.265 0.000 2.594 71 V HA -0.093 4.032 4.120 0.008 0.000 0.253 71 V C 2.355 178.630 176.094 0.302 0.000 1.069 71 V CA 2.619 65.041 62.300 0.202 0.000 1.082 71 V CB -1.082 30.757 31.823 0.027 0.000 0.680 71 V HN 0.699 nan 8.190 nan 0.000 0.469 72 W N 0.944 122.389 121.300 0.242 0.000 2.363 72 W HA 0.012 4.676 4.660 0.007 0.000 0.296 72 W C 2.225 178.881 176.519 0.229 0.000 1.212 72 W CA 1.364 58.827 57.345 0.197 0.000 1.260 72 W CB -0.665 28.844 29.460 0.082 0.000 1.131 72 W HN 0.260 nan 8.180 nan 0.000 0.530 73 D N -0.394 120.291 120.400 0.475 0.000 2.097 73 D HA -0.132 4.513 4.640 0.008 0.000 0.197 73 D C -0.444 176.067 176.300 0.351 0.000 0.984 73 D CA 1.457 55.730 54.000 0.456 0.000 0.826 73 D CB -2.025 39.049 40.800 0.456 0.000 0.973 73 D HN 0.064 nan 8.370 nan 0.000 0.460 74 P HA -0.100 nan 4.420 nan 0.000 0.218 74 P C 1.194 178.579 177.300 0.142 0.000 1.148 74 P CA 0.913 64.145 63.100 0.220 0.000 0.822 74 P CB -0.140 31.588 31.700 0.046 0.000 0.784 75 F N -0.637 119.500 119.950 0.311 0.000 2.367 75 F HA 0.047 4.579 4.527 0.007 0.000 0.298 75 F C 2.402 178.397 175.800 0.325 0.000 1.094 75 F CA 0.760 58.961 58.000 0.335 0.000 1.409 75 F CB -0.937 38.210 39.000 0.245 0.000 1.064 75 F HN -0.117 nan 8.300 nan 0.000 0.528 76 A N 0.734 123.771 122.820 0.362 0.000 1.858 76 A HA -0.173 4.151 4.320 0.008 0.000 0.216 76 A C 2.296 180.051 177.584 0.284 0.000 1.190 76 A CA 1.436 53.614 52.037 0.236 0.000 0.617 76 A CB -0.617 18.486 19.000 0.172 0.000 0.827 76 A HN 0.267 nan 8.150 nan 0.000 0.443 77 R N -0.428 120.172 120.500 0.166 0.000 2.105 77 R HA -0.104 4.241 4.340 0.008 0.000 0.239 77 R C 2.460 178.731 176.300 -0.050 0.000 1.135 77 R CA 1.180 57.140 56.100 -0.234 0.000 0.967 77 R CB -0.522 29.102 30.300 -1.127 0.000 0.861 77 R HN 0.526 nan 8.270 nan 0.000 0.442 78 A N 0.854 123.898 122.820 0.374 0.000 1.858 78 A HA -0.240 4.084 4.320 0.008 0.000 0.216 78 A C 2.026 179.913 177.584 0.505 0.000 1.190 78 A CA 1.361 53.782 52.037 0.641 0.000 0.617 78 A CB -0.904 18.487 19.000 0.651 0.000 0.827 78 A HN 0.476 nan 8.150 nan 0.000 0.443 79 Y N 0.587 121.196 120.300 0.515 0.000 2.081 79 Y HA -0.262 4.296 4.550 0.012 0.000 0.280 79 Y C 2.022 178.071 175.900 0.249 0.000 1.163 79 Y CA 2.220 60.619 58.100 0.498 0.000 1.135 79 Y CB -0.322 38.395 38.460 0.427 0.000 0.970 79 Y HN 0.230 nan 8.280 nan 0.000 0.498 80 L N -0.156 121.084 121.223 0.027 0.000 2.046 80 L HA -0.216 4.129 4.340 0.008 0.000 0.208 80 L C 2.860 179.617 176.870 -0.187 0.000 1.077 80 L CA 1.103 55.869 54.840 -0.123 0.000 0.747 80 L CB -1.040 41.043 42.059 0.040 0.000 0.896 80 L HN 0.374 nan 8.230 nan 0.000 0.432 81 A N 0.187 122.908 122.820 -0.164 0.000 1.883 81 A HA -0.203 4.122 4.320 0.008 0.000 0.217 81 A C 2.559 180.023 177.584 -0.201 0.000 1.186 81 A CA 1.873 53.768 52.037 -0.236 0.000 0.624 81 A CB -0.813 17.931 19.000 -0.426 0.000 0.822 81 A HN 0.398 nan 8.150 nan 0.000 0.444 82 A N -0.259 122.447 122.820 -0.190 0.000 1.908 82 A HA -0.224 4.101 4.320 0.008 0.000 0.218 82 A C 1.873 179.343 177.584 -0.190 0.000 1.181 82 A CA 2.281 54.187 52.037 -0.218 0.000 0.627 82 A CB -0.717 18.197 19.000 -0.144 0.000 0.818 82 A HN 0.534 nan 8.150 nan 0.000 0.445 83 D N -0.678 119.527 120.400 -0.325 0.000 2.117 83 D HA -0.102 4.542 4.640 0.008 0.000 0.198 83 D C 1.813 178.013 176.300 -0.166 0.000 0.982 83 D CA 1.353 55.168 54.000 -0.308 0.000 0.828 83 D CB -0.118 40.377 40.800 -0.509 0.000 0.967 83 D HN 0.121 nan 8.370 nan 0.000 0.464 84 V N 0.366 120.188 119.914 -0.154 0.000 2.392 84 V HA -0.192 3.933 4.120 0.008 0.000 0.249 84 V C 2.228 178.278 176.094 -0.073 0.000 1.059 84 V CA 1.237 63.477 62.300 -0.100 0.000 1.051 84 V CB -0.360 31.399 31.823 -0.106 0.000 0.658 84 V HN 0.317 nan 8.190 nan 0.000 0.455 85 L N 0.103 121.281 121.223 -0.075 0.000 2.591 85 L HA 0.312 4.657 4.340 0.008 0.000 0.228 85 L C 1.664 178.526 176.870 -0.014 0.000 1.133 85 L CA 0.727 55.548 54.840 -0.032 0.000 0.880 85 L CB -0.470 41.585 42.059 -0.008 0.000 1.033 85 L HN 0.513 nan 8.230 nan 0.000 0.450 86 G N 0.731 109.510 108.800 -0.034 0.000 2.160 86 G HA2 -0.283 3.682 3.960 0.008 0.000 0.251 86 G HA3 -0.283 3.682 3.960 0.008 0.000 0.251 86 G C 0.672 175.571 174.900 -0.001 0.000 1.008 86 G CA 0.511 45.600 45.100 -0.018 0.000 0.724 86 G HN 0.379 nan 8.290 nan 0.000 0.514 87 V N -4.029 115.881 119.914 -0.007 0.000 3.380 87 V HA 0.756 4.881 4.120 0.008 0.000 0.307 87 V C 2.098 178.195 176.094 0.005 0.000 1.434 87 V CA 0.973 63.275 62.300 0.003 0.000 1.075 87 V CB 0.007 31.856 31.823 0.045 0.000 0.954 87 V HN 1.083 nan 8.190 nan 0.000 0.444 88 A N 1.524 124.353 122.820 0.014 0.000 1.855 88 A HA -0.096 4.229 4.320 0.008 0.000 0.215 88 A C 2.247 179.928 177.584 0.162 0.000 1.191 88 A CA 2.134 54.237 52.037 0.111 0.000 0.613 88 A CB -0.474 18.477 19.000 -0.082 0.000 0.829 88 A HN 0.516 nan 8.150 nan 0.000 0.442 89 K N -0.369 120.073 120.400 0.071 0.000 2.032 89 K HA -0.215 4.109 4.320 0.008 0.000 0.209 89 K C 2.265 178.926 176.600 0.102 0.000 1.048 89 K CA 1.840 58.169 56.287 0.070 0.000 0.927 89 K CB -0.247 32.274 32.500 0.035 0.000 0.712 89 K HN 0.699 nan 8.250 nan 0.000 0.441 90 R N 0.444 120.977 120.500 0.055 0.000 2.189 90 R HA -0.019 4.326 4.340 0.008 0.000 0.218 90 R C 1.653 177.960 176.300 0.011 0.000 1.074 90 R CA 1.697 57.832 56.100 0.059 0.000 0.991 90 R CB -0.087 30.259 30.300 0.077 0.000 0.883 90 R HN 0.088 nan 8.270 nan 0.000 0.457 91 S N -1.116 114.525 115.700 -0.098 0.000 2.559 91 S HA 0.044 4.519 4.470 0.008 0.000 0.226 91 S C 1.292 176.003 174.600 0.185 0.000 1.000 91 S CA -0.277 57.815 58.200 -0.180 0.000 0.948 91 S CB -0.038 62.802 63.200 -0.600 0.000 0.870 91 S HN 0.411 nan 8.310 nan 0.000 0.497 92 H N 2.674 121.837 119.070 0.155 0.000 2.290 92 H HA -0.018 4.543 4.556 0.008 0.000 0.298 92 H C 2.019 177.484 175.328 0.229 0.000 1.087 92 H CA 2.703 58.891 56.048 0.234 0.000 1.291 92 H CB -0.669 29.227 29.762 0.223 0.000 1.369 92 H HN 0.383 nan 8.280 nan 0.000 0.492 93 T N 0.184 114.932 114.554 0.324 0.000 2.708 93 T HA -0.149 4.205 4.350 0.008 0.000 0.266 93 T C 2.225 177.074 174.700 0.249 0.000 1.037 93 T CA 1.364 63.655 62.100 0.318 0.000 1.146 93 T CB -0.749 68.270 68.868 0.252 0.000 0.865 93 T HN 0.530 nan 8.240 nan 0.000 0.435 94 A N 1.332 124.298 122.820 0.244 0.000 1.940 94 A HA -0.136 4.189 4.320 0.008 0.000 0.219 94 A C 2.242 179.970 177.584 0.239 0.000 1.176 94 A CA 2.037 54.246 52.037 0.287 0.000 0.631 94 A CB -0.683 18.550 19.000 0.387 0.000 0.814 94 A HN 0.439 nan 8.150 nan 0.000 0.446 95 M N -0.962 118.641 119.600 0.006 0.000 2.086 95 M HA -0.027 4.458 4.480 0.008 0.000 0.261 95 M C 1.782 177.824 176.300 -0.429 0.000 1.067 95 M CA 1.608 56.518 55.300 -0.650 0.000 1.116 95 M CB -0.846 30.952 32.600 -1.336 0.000 1.348 95 M HN 0.377 nan 8.290 nan 0.000 0.407 96 F N 0.479 120.353 119.950 -0.127 0.000 2.091 96 F HA -0.263 4.270 4.527 0.009 0.000 0.299 96 F C 2.277 178.115 175.800 0.062 0.000 1.103 96 F CA 1.802 59.834 58.000 0.053 0.000 1.228 96 F CB -0.544 38.489 39.000 0.055 0.000 0.984 96 F HN 0.260 nan 8.300 nan 0.000 0.477 97 E N 0.125 120.469 120.200 0.239 0.000 2.110 97 E HA -0.220 4.135 4.350 0.008 0.000 0.193 97 E C 2.344 178.991 176.600 0.078 0.000 0.988 97 E CA 0.921 57.414 56.400 0.156 0.000 0.804 97 E CB -0.315 29.472 29.700 0.145 0.000 0.745 97 E HN 0.422 nan 8.360 nan 0.000 0.458 98 A N 0.987 123.824 122.820 0.029 0.000 1.902 98 A HA -0.165 4.160 4.320 0.008 0.000 0.217 98 A C 2.144 179.660 177.584 -0.114 0.000 1.181 98 A CA 1.131 53.155 52.037 -0.021 0.000 0.623 98 A CB -0.440 18.526 19.000 -0.057 0.000 0.818 98 A HN 0.131 nan 8.150 nan 0.000 0.443 99 I N -1.897 118.543 120.570 -0.217 0.000 2.333 99 I HA -0.151 4.023 4.170 0.008 0.000 0.246 99 I C 2.127 177.989 176.117 -0.425 0.000 1.106 99 I CA 1.348 62.403 61.300 -0.408 0.000 1.411 99 I CB -0.239 37.352 38.000 -0.682 0.000 1.082 99 I HN 0.394 nan 8.210 nan 0.000 0.420 100 H N -0.817 118.216 119.070 -0.062 0.000 2.654 100 H HA 0.126 4.686 4.556 0.007 0.000 0.264 100 H C 1.609 176.922 175.328 -0.025 0.000 0.954 100 H CA 0.309 56.320 56.048 -0.062 0.000 1.199 100 H CB 0.622 30.327 29.762 -0.094 0.000 1.446 100 H HN 0.121 nan 8.280 nan 0.000 0.516 101 E N 0.283 120.536 120.200 0.087 0.000 2.280 101 E HA 0.102 4.457 4.350 0.008 0.000 0.197 101 E C 1.535 178.156 176.600 0.035 0.000 0.913 101 E CA 0.359 56.801 56.400 0.070 0.000 0.995 101 E CB 0.265 30.017 29.700 0.085 0.000 0.991 101 E HN 0.226 nan 8.360 nan 0.000 0.484 102 K N 0.175 120.590 120.400 0.025 0.000 2.116 102 K HA 0.060 4.385 4.320 0.008 0.000 0.203 102 K C 0.962 177.558 176.600 -0.007 0.000 1.052 102 K CA 0.803 57.098 56.287 0.014 0.000 0.952 102 K CB 0.141 32.654 32.500 0.022 0.000 0.729 102 K HN 0.279 nan 8.250 nan 0.000 0.446 103 G N 1.536 110.317 108.800 -0.031 0.000 2.198 103 G HA2 -0.275 3.690 3.960 0.008 0.000 0.260 103 G HA3 -0.275 3.690 3.960 0.008 0.000 0.260 103 G C 0.728 175.606 174.900 -0.037 0.000 1.025 103 G CA 0.682 45.752 45.100 -0.050 0.000 0.769 103 G HN 0.401 nan 8.290 nan 0.000 0.507 104 S N -2.279 113.405 115.700 -0.027 0.000 2.501 104 S HA 0.449 4.924 4.470 0.008 0.000 0.220 104 S C 0.686 175.278 174.600 -0.013 0.000 0.997 104 S CA 0.716 58.912 58.200 -0.007 0.000 0.919 104 S CB 0.944 64.158 63.200 0.023 0.000 0.778 104 S HN 0.870 nan 8.310 nan 0.000 0.523 105 V N 4.410 124.294 119.914 -0.050 0.000 2.443 105 V HA 0.471 4.596 4.120 0.008 0.000 0.293 105 V C -2.532 173.538 176.094 -0.039 0.000 1.021 105 V CA -2.063 60.207 62.300 -0.050 0.000 0.848 105 V CB 1.919 33.663 31.823 -0.132 0.000 0.998 105 V HN 0.213 nan 8.190 nan 0.000 0.424 106 P HA 0.321 nan 4.420 nan 0.000 0.277 106 P C 0.848 178.210 177.300 0.103 0.000 1.240 106 P CA -0.287 62.821 63.100 0.014 0.000 0.798 106 P CB 1.467 33.178 31.700 0.019 0.000 0.979 107 I N -1.335 119.247 120.570 0.021 0.000 2.703 107 I HA 0.051 4.226 4.170 0.008 0.000 0.259 107 I C 0.388 176.610 176.117 0.175 0.000 1.151 107 I CA 0.568 61.919 61.300 0.086 0.000 1.470 107 I CB -0.230 37.668 38.000 -0.169 0.000 1.112 107 I HN 0.093 nan 8.210 nan 0.000 0.437 108 Q N 2.745 122.594 119.800 0.082 0.000 2.261 108 Q HA 0.189 4.534 4.340 0.008 0.000 0.252 108 Q C -0.281 175.759 176.000 0.066 0.000 0.915 108 Q CA -0.221 55.625 55.803 0.071 0.000 0.915 108 Q CB 0.804 29.565 28.738 0.038 0.000 1.204 108 Q HN 0.429 nan 8.270 nan 0.000 0.421 109 N N -0.374 118.365 118.700 0.065 0.000 2.710 109 N HA -0.181 4.564 4.740 0.008 0.000 0.249 109 N C -0.515 175.005 175.510 0.016 0.000 1.059 109 N CA 0.457 53.531 53.050 0.041 0.000 0.720 109 N CB -1.431 37.074 38.487 0.029 0.000 0.983 109 N HN 0.338 nan 8.380 nan 0.000 0.544 110 V N -0.306 119.615 119.914 0.012 0.000 2.583 110 V HA 0.667 4.792 4.120 0.008 0.000 0.287 110 V C 1.178 177.207 176.094 -0.109 0.000 1.051 110 V CA 0.322 62.585 62.300 -0.062 0.000 1.010 110 V CB 1.317 33.067 31.823 -0.121 0.000 0.988 110 V HN 0.425 nan 8.190 nan 0.000 0.478 111 G N 5.440 114.155 108.800 -0.141 0.000 2.685 111 G HA2 0.572 4.537 3.960 0.008 0.000 0.298 111 G HA3 0.572 4.537 3.960 0.008 0.000 0.298 111 G C -2.128 172.569 174.900 -0.339 0.000 1.277 111 G CA -0.816 44.168 45.100 -0.194 0.000 0.986 111 G HN 0.492 nan 8.290 nan 0.000 0.487 112 P HA -0.070 nan 4.420 nan 0.000 0.218 112 P C 0.678 177.892 177.300 -0.144 0.000 1.149 112 P CA 0.974 63.703 63.100 -0.620 0.000 0.817 112 P CB 0.369 31.579 31.700 -0.817 0.000 0.785 113 D N 0.330 120.659 120.400 -0.118 0.000 2.097 113 D HA -0.180 4.465 4.640 0.008 0.000 0.195 113 D C 2.054 178.318 176.300 -0.060 0.000 0.989 113 D CA 1.152 55.123 54.000 -0.048 0.000 0.827 113 D CB -0.388 40.387 40.800 -0.042 0.000 0.966 113 D HN 0.354 nan 8.370 nan 0.000 0.456 114 E N 0.559 120.707 120.200 -0.086 0.000 2.047 114 E HA -0.114 4.241 4.350 0.008 0.000 0.191 114 E C 2.421 178.962 176.600 -0.098 0.000 0.987 114 E CA 0.444 56.797 56.400 -0.079 0.000 0.799 114 E CB -0.075 29.580 29.700 -0.075 0.000 0.752 114 E HN 0.169 nan 8.360 nan 0.000 0.449 115 L N 0.459 121.596 121.223 -0.143 0.000 2.079 115 L HA -0.199 4.146 4.340 0.008 0.000 0.210 115 L C 2.655 179.348 176.870 -0.295 0.000 1.081 115 L CA 1.007 55.743 54.840 -0.173 0.000 0.752 115 L CB -0.579 41.422 42.059 -0.096 0.000 0.896 115 L HN 0.240 nan 8.230 nan 0.000 0.433 116 A N -0.232 122.407 122.820 -0.301 0.000 1.978 116 A HA -0.159 4.165 4.320 0.008 0.000 0.220 116 A C 2.355 179.862 177.584 -0.129 0.000 1.170 116 A CA 1.840 53.708 52.037 -0.281 0.000 0.636 116 A CB -0.774 18.237 19.000 0.020 0.000 0.810 116 A HN 0.222 nan 8.150 nan 0.000 0.448 117 V N -1.296 118.566 119.914 -0.086 0.000 2.295 117 V HA -0.245 3.880 4.120 0.008 0.000 0.246 117 V C 2.223 178.270 176.094 -0.078 0.000 1.049 117 V CA 2.101 64.364 62.300 -0.061 0.000 1.024 117 V CB -0.971 30.826 31.823 -0.044 0.000 0.648 117 V HN 0.651 nan 8.190 nan 0.000 0.447 118 F N 0.469 120.269 119.950 -0.251 0.000 2.065 118 F HA -0.268 4.264 4.527 0.009 0.000 0.298 118 F C 2.233 177.849 175.800 -0.306 0.000 1.112 118 F CA 1.953 59.749 58.000 -0.339 0.000 1.212 118 F CB -0.503 38.172 39.000 -0.542 0.000 0.975 118 F HN 0.194 nan 8.300 nan 0.000 0.476 119 Y N -0.128 120.146 120.300 -0.043 0.000 2.439 119 Y HA -0.003 4.552 4.550 0.007 0.000 0.292 119 Y C 2.480 178.369 175.900 -0.018 0.000 1.130 119 Y CA 0.589 58.673 58.100 -0.027 0.000 1.254 119 Y CB -0.898 37.445 38.460 -0.195 0.000 1.000 119 Y HN 0.183 nan 8.280 nan 0.000 0.554 120 A N 0.383 123.214 122.820 0.018 0.000 1.972 120 A HA -0.145 4.180 4.320 0.008 0.000 0.219 120 A C 2.549 180.074 177.584 -0.098 0.000 1.169 120 A CA 1.616 53.644 52.037 -0.015 0.000 0.635 120 A CB -1.428 17.549 19.000 -0.039 0.000 0.810 120 A HN 0.478 nan 8.150 nan 0.000 0.446 121 G N -1.735 106.923 108.800 -0.238 0.000 2.485 121 G HA2 -0.223 3.742 3.960 0.008 0.000 0.221 121 G HA3 -0.223 3.742 3.960 0.008 0.000 0.221 121 G C 1.172 175.741 174.900 -0.551 0.000 1.115 121 G CA 1.195 46.025 45.100 -0.449 0.000 0.751 121 G HN 0.637 nan 8.290 nan 0.000 0.567 122 Y N -0.122 120.087 120.300 -0.151 0.000 2.468 122 Y HA 0.374 4.925 4.550 0.003 0.000 0.268 122 Y C 1.984 177.876 175.900 -0.013 0.000 1.177 122 Y CA 0.015 58.075 58.100 -0.066 0.000 1.265 122 Y CB 0.501 38.955 38.460 -0.010 0.000 1.103 122 Y HN 0.262 nan 8.280 nan 0.000 0.522 123 G N -0.017 108.816 108.800 0.055 0.000 2.141 123 G HA2 -0.254 3.710 3.960 0.008 0.000 0.231 123 G HA3 -0.254 3.710 3.960 0.008 0.000 0.231 123 G C -0.244 174.706 174.900 0.082 0.000 0.984 123 G CA 0.040 45.169 45.100 0.049 0.000 0.660 123 G HN 0.088 nan 8.290 nan 0.000 0.525 124 V N 2.396 122.387 119.914 0.128 0.000 2.455 124 V HA 0.302 4.427 4.120 0.008 0.000 0.273 124 V C 0.816 176.982 176.094 0.119 0.000 1.045 124 V CA -0.572 61.815 62.300 0.145 0.000 0.976 124 V CB 1.535 33.492 31.823 0.222 0.000 0.993 124 V HN 0.381 nan 8.190 nan 0.000 0.475 125 Q N 6.349 126.209 119.800 0.100 0.000 2.300 125 Q HA 0.085 4.429 4.340 0.008 0.000 0.280 125 Q C -1.510 174.562 176.000 0.120 0.000 1.033 125 Q CA -1.363 54.489 55.803 0.083 0.000 0.903 125 Q CB 0.994 29.768 28.738 0.061 0.000 1.195 125 Q HN 0.455 nan 8.270 nan 0.000 0.386 126 P HA -0.204 nan 4.420 nan 0.000 0.215 126 P C 0.991 178.380 177.300 0.149 0.000 1.153 126 P CA 1.093 64.272 63.100 0.131 0.000 0.853 126 P CB 0.263 32.004 31.700 0.068 0.000 0.788 127 D N -0.373 120.081 120.400 0.090 0.000 2.126 127 D HA -0.232 4.413 4.640 0.008 0.000 0.190 127 D C 2.085 178.426 176.300 0.068 0.000 1.001 127 D CA 1.421 55.460 54.000 0.065 0.000 0.841 127 D CB -0.320 40.505 40.800 0.042 0.000 0.949 127 D HN 0.010 nan 8.370 nan 0.000 0.446 128 R N -1.189 119.358 120.500 0.079 0.000 2.092 128 R HA -0.126 4.218 4.340 0.008 0.000 0.231 128 R C 2.584 178.926 176.300 0.070 0.000 1.119 128 R CA 0.966 57.103 56.100 0.062 0.000 0.970 128 R CB -0.613 29.725 30.300 0.063 0.000 0.864 128 R HN 0.213 nan 8.270 nan 0.000 0.440 129 F N 0.579 120.539 119.950 0.017 0.000 2.095 129 F HA -0.221 4.308 4.527 0.003 0.000 0.298 129 F C 1.913 177.736 175.800 0.038 0.000 1.104 129 F CA 1.638 59.648 58.000 0.016 0.000 1.232 129 F CB -0.259 38.764 39.000 0.038 0.000 0.987 129 F HN -0.189 nan 8.300 nan 0.000 0.475 130 V N 0.516 120.476 119.914 0.076 0.000 2.295 130 V HA -0.303 3.821 4.120 0.008 0.000 0.246 130 V C 2.734 178.801 176.094 -0.045 0.000 1.049 130 V CA 1.740 64.036 62.300 -0.006 0.000 1.024 130 V CB -1.561 30.291 31.823 0.049 0.000 0.648 130 V HN 0.499 nan 8.190 nan 0.000 0.447 131 A N -0.035 122.766 122.820 -0.032 0.000 1.892 131 A HA -0.270 4.055 4.320 0.008 0.000 0.218 131 A C 2.404 179.941 177.584 -0.078 0.000 1.188 131 A CA 2.779 54.794 52.037 -0.038 0.000 0.631 131 A CB -1.083 17.904 19.000 -0.022 0.000 0.822 131 A HN 0.526 nan 8.150 nan 0.000 0.447 132 T N -0.980 113.493 114.554 -0.134 0.000 2.674 132 T HA -0.132 4.223 4.350 0.008 0.000 0.265 132 T C 1.639 176.207 174.700 -0.220 0.000 1.039 132 T CA 1.499 63.489 62.100 -0.183 0.000 1.150 132 T CB -0.474 68.257 68.868 -0.228 0.000 0.864 132 T HN 0.440 nan 8.240 nan 0.000 0.427 133 F N 2.822 122.460 119.950 -0.520 0.000 2.091 133 F HA -0.178 4.352 4.527 0.005 0.000 0.299 133 F C 1.858 177.496 175.800 -0.269 0.000 1.103 133 F CA 1.313 59.031 58.000 -0.470 0.000 1.228 133 F CB -0.272 38.368 39.000 -0.600 0.000 0.984 133 F HN 0.078 nan 8.300 nan 0.000 0.477 134 N N 0.323 119.046 118.700 0.038 0.000 2.398 134 N HA 0.099 4.844 4.740 0.008 0.000 0.188 134 N C 0.629 176.089 175.510 -0.084 0.000 1.122 134 N CA 0.750 53.793 53.050 -0.011 0.000 0.866 134 N CB -0.250 38.262 38.487 0.041 0.000 0.970 134 N HN 0.292 nan 8.380 nan 0.000 0.462 135 G N 1.049 109.782 108.800 -0.111 0.000 2.504 135 G HA2 0.261 4.226 3.960 0.008 0.000 0.288 135 G HA3 0.261 4.226 3.960 0.008 0.000 0.288 135 G C -1.324 173.520 174.900 -0.094 0.000 1.182 135 G CA -0.955 44.091 45.100 -0.090 0.000 0.894 135 G HN -0.055 nan 8.290 nan 0.000 0.521 136 P HA -0.122 nan 4.420 nan 0.000 0.216 136 P C 1.257 178.529 177.300 -0.046 0.000 1.150 136 P CA 1.056 64.126 63.100 -0.051 0.000 0.837 136 P CB 0.417 32.096 31.700 -0.036 0.000 0.786 137 E N 0.410 120.579 120.200 -0.051 0.000 2.051 137 E HA -0.117 4.238 4.350 0.008 0.000 0.192 137 E C 1.996 178.570 176.600 -0.042 0.000 0.991 137 E CA 1.087 57.462 56.400 -0.042 0.000 0.799 137 E CB -1.249 28.422 29.700 -0.047 0.000 0.748 137 E HN -0.088 nan 8.360 nan 0.000 0.449 138 V N 0.839 120.704 119.914 -0.082 0.000 2.343 138 V HA -0.238 3.886 4.120 0.008 0.000 0.247 138 V C 2.419 178.489 176.094 -0.039 0.000 1.051 138 V CA 2.157 64.399 62.300 -0.096 0.000 1.036 138 V CB -0.648 31.046 31.823 -0.215 0.000 0.654 138 V HN 0.344 nan 8.190 nan 0.000 0.451 139 E N 0.713 120.868 120.200 -0.074 0.000 2.077 139 E HA -0.249 4.105 4.350 0.008 0.000 0.193 139 E C 2.202 178.854 176.600 0.086 0.000 0.989 139 E CA 1.783 58.165 56.400 -0.029 0.000 0.800 139 E CB -0.329 29.323 29.700 -0.078 0.000 0.746 139 E HN 0.529 nan 8.360 nan 0.000 0.452 140 K N -0.016 120.410 120.400 0.042 0.000 2.009 140 K HA -0.162 4.162 4.320 0.008 0.000 0.210 140 K C 2.287 178.938 176.600 0.085 0.000 1.049 140 K CA 1.670 57.988 56.287 0.051 0.000 0.929 140 K CB -0.080 32.429 32.500 0.016 0.000 0.714 140 K HN 0.045 nan 8.250 nan 0.000 0.440 141 R N -0.642 119.913 120.500 0.092 0.000 2.115 141 R HA -0.126 4.218 4.340 0.008 0.000 0.230 141 R C 2.273 178.676 176.300 0.172 0.000 1.111 141 R CA 1.413 57.591 56.100 0.130 0.000 0.976 141 R CB -0.351 30.014 30.300 0.108 0.000 0.870 141 R HN 0.261 nan 8.270 nan 0.000 0.445 142 F N 2.024 121.979 119.950 0.008 0.000 2.113 142 F HA -0.189 4.342 4.527 0.007 0.000 0.297 142 F C 2.355 178.173 175.800 0.030 0.000 1.103 142 F CA 1.406 59.405 58.000 -0.003 0.000 1.248 142 F CB 0.035 38.998 39.000 -0.061 0.000 0.999 142 F HN -0.122 nan 8.300 nan 0.000 0.475 143 Q N 0.723 120.652 119.800 0.215 0.000 2.084 143 Q HA -0.146 4.198 4.340 0.008 0.000 0.202 143 Q C 2.528 178.558 176.000 0.050 0.000 0.978 143 Q CA 1.501 57.368 55.803 0.106 0.000 0.844 143 Q CB -1.179 27.640 28.738 0.135 0.000 0.898 143 Q HN 0.558 nan 8.270 nan 0.000 0.426 144 A N 1.146 124.018 122.820 0.086 0.000 1.908 144 A HA -0.121 4.204 4.320 0.008 0.000 0.218 144 A C 2.342 180.091 177.584 0.275 0.000 1.181 144 A CA 2.088 54.201 52.037 0.126 0.000 0.627 144 A CB -0.709 18.341 19.000 0.083 0.000 0.818 144 A HN 0.372 nan 8.150 nan 0.000 0.445 145 A N -0.487 122.445 122.820 0.187 0.000 1.898 145 A HA -0.144 4.181 4.320 0.008 0.000 0.216 145 A C 2.244 179.831 177.584 0.006 0.000 1.181 145 A CA 1.736 53.823 52.037 0.084 0.000 0.620 145 A CB -0.486 18.445 19.000 -0.114 0.000 0.819 145 A HN 0.564 nan 8.150 nan 0.000 0.442 146 R N -0.354 120.061 120.500 -0.142 0.000 2.073 146 R HA -0.115 4.230 4.340 0.008 0.000 0.234 146 R C 2.339 178.641 176.300 0.002 0.000 1.134 146 R CA 1.555 57.571 56.100 -0.141 0.000 0.952 146 R CB -0.470 29.685 30.300 -0.240 0.000 0.850 146 R HN 0.423 nan 8.270 nan 0.000 0.433 147 A N 0.048 122.898 122.820 0.049 0.000 1.917 147 A HA -0.258 4.067 4.320 0.008 0.000 0.219 147 A C 2.063 179.721 177.584 0.124 0.000 1.182 147 A CA 1.636 53.719 52.037 0.076 0.000 0.633 147 A CB -0.987 18.059 19.000 0.077 0.000 0.819 147 A HN 0.655 nan 8.150 nan 0.000 0.448 148 Y N 0.458 120.815 120.300 0.095 0.000 2.145 148 Y HA -0.067 4.488 4.550 0.010 0.000 0.286 148 Y C 2.671 178.611 175.900 0.067 0.000 1.145 148 Y CA 1.324 59.507 58.100 0.137 0.000 1.148 148 Y CB -0.558 38.088 38.460 0.310 0.000 0.981 148 Y HN 0.308 nan 8.280 nan 0.000 0.507 149 A N 0.251 123.121 122.820 0.084 0.000 1.902 149 A HA -0.168 4.157 4.320 0.008 0.000 0.217 149 A C 2.315 179.874 177.584 -0.043 0.000 1.181 149 A CA 1.799 53.850 52.037 0.023 0.000 0.623 149 A CB -1.163 17.916 19.000 0.133 0.000 0.818 149 A HN 0.569 nan 8.150 nan 0.000 0.443 150 L N -0.919 120.287 121.223 -0.029 0.000 2.083 150 L HA -0.204 4.141 4.340 0.008 0.000 0.209 150 L C 2.629 179.452 176.870 -0.078 0.000 1.083 150 L CA 1.881 56.692 54.840 -0.049 0.000 0.752 150 L CB -0.282 41.762 42.059 -0.025 0.000 0.899 150 L HN 0.423 nan 8.230 nan 0.000 0.433 151 K N -0.020 120.320 120.400 -0.099 0.000 2.031 151 K HA -0.095 4.230 4.320 0.008 0.000 0.205 151 K C 1.774 178.270 176.600 -0.173 0.000 1.049 151 K CA 1.484 57.698 56.287 -0.121 0.000 0.939 151 K CB -0.422 32.011 32.500 -0.112 0.000 0.717 151 K HN 0.020 nan 8.250 nan 0.000 0.438 152 V N 1.294 121.041 119.914 -0.279 0.000 2.515 152 V HA -0.089 4.036 4.120 0.008 0.000 0.250 152 V C 0.339 176.344 176.094 -0.148 0.000 1.058 152 V CA 1.389 63.529 62.300 -0.267 0.000 1.064 152 V CB -0.846 30.736 31.823 -0.402 0.000 0.675 152 V HN 0.485 nan 8.190 nan 0.000 0.461 153 R N -0.621 119.800 120.500 -0.132 0.000 3.127 153 R HA -0.138 4.207 4.340 0.008 0.000 0.247 153 R C -2.237 173.996 176.300 -0.111 0.000 0.896 153 R CA 0.213 56.241 56.100 -0.120 0.000 0.624 153 R CB -1.876 28.360 30.300 -0.105 0.000 1.154 153 R HN 0.470 nan 8.270 nan 0.000 0.474 154 P HA 0.007 nan 4.420 nan 0.000 0.272 154 P C 0.836 178.046 177.300 -0.150 0.000 1.230 154 P CA -0.002 63.067 63.100 -0.052 0.000 0.788 154 P CB 0.866 32.612 31.700 0.076 0.000 0.949 155 V N -1.989 117.861 119.914 -0.107 0.000 3.621 155 V HA 0.557 4.682 4.120 0.008 0.000 0.285 155 V C 0.697 176.716 176.094 -0.125 0.000 1.346 155 V CA 0.817 63.030 62.300 -0.144 0.000 1.104 155 V CB -0.439 31.330 31.823 -0.089 0.000 0.913 155 V HN 0.838 nan 8.190 nan 0.000 0.432 156 G N 0.182 108.954 108.800 -0.047 0.000 2.335 156 G HA2 0.514 4.479 3.960 0.008 0.000 0.291 156 G HA3 0.514 4.479 3.960 0.008 0.000 0.291 156 G C -0.750 174.287 174.900 0.228 0.000 1.261 156 G CA 0.162 45.317 45.100 0.091 0.000 0.871 156 G HN 0.773 nan 8.290 nan 0.000 0.491 157 T N -0.668 114.068 114.554 0.305 0.000 2.906 157 T HA 0.824 5.179 4.350 0.008 0.000 0.295 157 T C -3.111 171.750 174.700 0.268 0.000 1.061 157 T CA -1.576 60.706 62.100 0.303 0.000 1.000 157 T CB 2.502 71.611 68.868 0.401 0.000 1.103 157 T HN 0.529 nan 8.240 nan 0.000 0.486 158 P HA 0.410 nan 4.420 nan 0.000 0.275 158 P C -0.762 176.628 177.300 0.151 0.000 1.228 158 P CA -0.181 63.058 63.100 0.233 0.000 0.786 158 P CB 0.574 32.440 31.700 0.276 0.000 0.927 159 T N 3.236 117.896 114.554 0.177 0.000 2.841 159 T HA 0.413 4.768 4.350 0.008 0.000 0.285 159 T C -0.076 174.721 174.700 0.162 0.000 0.991 159 T CA -0.384 61.798 62.100 0.136 0.000 0.966 159 T CB 0.506 69.451 68.868 0.129 0.000 0.962 159 T HN 0.172 nan 8.240 nan 0.000 0.438 160 I N 3.853 124.503 120.570 0.132 0.000 2.353 160 I HA 0.466 4.640 4.170 0.008 0.000 0.293 160 I C -0.131 176.076 176.117 0.150 0.000 0.992 160 I CA -0.706 60.677 61.300 0.137 0.000 1.268 160 I CB 1.348 39.386 38.000 0.065 0.000 1.387 160 I HN 0.305 nan 8.210 nan 0.000 0.478 161 V N 7.026 127.054 119.914 0.191 0.000 2.531 161 V HA 0.421 4.546 4.120 0.008 0.000 0.301 161 V C -0.071 176.163 176.094 0.233 0.000 1.034 161 V CA -0.755 61.675 62.300 0.217 0.000 0.865 161 V CB 2.447 34.428 31.823 0.264 0.000 0.995 161 V HN 0.414 nan 8.190 nan 0.000 0.424 162 V N 4.299 124.363 119.914 0.249 0.000 2.370 162 V HA 0.416 4.540 4.120 0.008 0.000 0.283 162 V C 0.804 177.063 176.094 0.275 0.000 1.023 162 V CA -0.453 62.010 62.300 0.273 0.000 0.857 162 V CB 0.773 32.765 31.823 0.281 0.000 0.985 162 V HN 1.059 nan 8.190 nan 0.000 0.443 163 N N 3.563 122.399 118.700 0.225 0.000 2.714 163 N HA -0.248 4.496 4.740 0.008 0.000 0.250 163 N C 1.195 176.780 175.510 0.126 0.000 1.117 163 N CA 0.462 53.615 53.050 0.170 0.000 0.719 163 N CB -0.607 37.983 38.487 0.172 0.000 1.081 163 N HN 1.355 nan 8.380 nan 0.000 0.557 164 G N 0.167 109.076 108.800 0.181 0.000 2.186 164 G HA2 -0.400 3.565 3.960 0.008 0.000 0.266 164 G HA3 -0.400 3.565 3.960 0.008 0.000 0.266 164 G C 0.794 175.703 174.900 0.016 0.000 0.982 164 G CA 1.322 46.526 45.100 0.174 0.000 0.670 164 G HN 0.751 nan 8.290 nan 0.000 0.533 165 R N -1.861 118.587 120.500 -0.087 0.000 2.310 165 R HA 0.365 4.709 4.340 0.008 0.000 0.199 165 R C 0.323 176.400 176.300 -0.371 0.000 0.891 165 R CA -0.050 55.862 56.100 -0.313 0.000 1.060 165 R CB 0.391 30.372 30.300 -0.531 0.000 1.188 165 R HN 0.343 nan 8.270 nan 0.000 0.607 166 Y N 1.960 122.322 120.300 0.104 0.000 2.369 166 Y HA 0.404 4.959 4.550 0.007 0.000 0.337 166 Y C -0.080 175.905 175.900 0.141 0.000 0.961 166 Y CA -1.106 57.077 58.100 0.138 0.000 1.186 166 Y CB 1.611 40.067 38.460 -0.006 0.000 1.139 166 Y HN -0.067 nan 8.280 nan 0.000 0.494 167 M N 4.754 124.525 119.600 0.284 0.000 2.084 167 M HA 0.372 4.857 4.480 0.008 0.000 0.351 167 M C -1.126 175.316 176.300 0.236 0.000 1.240 167 M CA -0.613 54.807 55.300 0.200 0.000 1.083 167 M CB 0.329 32.996 32.600 0.112 0.000 1.593 167 M HN 0.432 nan 8.290 nan 0.000 0.463 168 V N 4.683 124.710 119.914 0.188 0.000 2.585 168 V HA 0.115 4.239 4.120 0.008 0.000 0.296 168 V C 0.755 176.919 176.094 0.117 0.000 1.035 168 V CA 0.162 62.560 62.300 0.164 0.000 1.084 168 V CB 0.728 32.607 31.823 0.093 0.000 0.953 168 V HN 0.911 nan 8.190 nan 0.000 0.483 169 T N 1.310 115.938 114.554 0.123 0.000 3.401 169 T HA 0.521 4.876 4.350 0.008 0.000 0.341 169 T C 0.257 174.998 174.700 0.068 0.000 1.674 169 T CA -0.159 61.983 62.100 0.069 0.000 1.600 169 T CB 0.327 69.226 68.868 0.052 0.000 0.974 169 T HN 0.840 nan 8.240 nan 0.000 0.672 170 G N 0.907 109.732 108.800 0.041 0.000 2.537 170 G HA2 0.403 4.368 3.960 0.008 0.000 0.273 170 G HA3 0.403 4.368 3.960 0.008 0.000 0.273 170 G C 0.500 175.420 174.900 0.034 0.000 1.189 170 G CA -0.619 44.511 45.100 0.049 0.000 0.881 170 G HN 0.911 nan 8.290 nan 0.000 0.535 171 H N -1.599 117.445 119.070 -0.042 0.000 2.562 171 H HA 0.269 4.830 4.556 0.008 0.000 0.267 171 H C 0.123 175.368 175.328 -0.138 0.000 0.959 171 H CA 0.781 56.786 56.048 -0.071 0.000 1.204 171 H CB 0.413 30.154 29.762 -0.035 0.000 1.430 171 H HN 0.525 nan 8.280 nan 0.000 0.545 172 D N -1.876 118.168 120.400 -0.594 0.000 2.768 172 D HA 0.060 4.705 4.640 0.008 0.000 0.327 172 D C 0.357 176.437 176.300 -0.366 0.000 1.302 172 D CA -0.839 52.788 54.000 -0.621 0.000 0.897 172 D CB -0.305 40.056 40.800 -0.731 0.000 1.420 172 D HN 0.040 nan 8.370 nan 0.000 0.494 173 F N -0.183 119.600 119.950 -0.279 0.000 2.102 173 F HA -0.076 4.457 4.527 0.009 0.000 0.298 173 F C 2.330 178.084 175.800 -0.076 0.000 1.105 173 F CA 1.057 58.910 58.000 -0.244 0.000 1.239 173 F CB -0.089 38.898 39.000 -0.023 0.000 0.991 173 F HN 0.348 nan 8.300 nan 0.000 0.474 174 E N 0.547 120.822 120.200 0.125 0.000 2.070 174 E HA -0.274 4.081 4.350 0.008 0.000 0.197 174 E C 1.637 178.254 176.600 0.029 0.000 1.004 174 E CA 1.841 58.287 56.400 0.077 0.000 0.805 174 E CB -0.255 29.471 29.700 0.043 0.000 0.744 174 E HN 0.264 nan 8.360 nan 0.000 0.451 175 D N -1.160 119.236 120.400 -0.006 0.000 2.097 175 D HA -0.124 4.521 4.640 0.008 0.000 0.195 175 D C 1.751 178.056 176.300 0.008 0.000 0.989 175 D CA 1.681 55.703 54.000 0.037 0.000 0.827 175 D CB -0.214 40.667 40.800 0.135 0.000 0.966 175 D HN 0.081 nan 8.370 nan 0.000 0.456 176 T N 0.228 114.766 114.554 -0.026 0.000 2.665 176 T HA -0.147 4.208 4.350 0.008 0.000 0.268 176 T C 2.025 176.679 174.700 -0.076 0.000 1.035 176 T CA 1.168 63.240 62.100 -0.048 0.000 1.151 176 T CB -0.345 68.448 68.868 -0.125 0.000 0.862 176 T HN 0.172 nan 8.240 nan 0.000 0.438 177 L N 0.093 121.274 121.223 -0.071 0.000 2.093 177 L HA 0.001 4.345 4.340 0.008 0.000 0.208 177 L C 2.827 179.606 176.870 -0.151 0.000 1.085 177 L CA 1.117 55.830 54.840 -0.212 0.000 0.755 177 L CB -0.444 41.516 42.059 -0.166 0.000 0.904 177 L HN 0.139 nan 8.230 nan 0.000 0.435 178 R N 0.797 121.225 120.500 -0.119 0.000 2.073 178 R HA -0.145 4.200 4.340 0.008 0.000 0.234 178 R C 2.341 178.437 176.300 -0.340 0.000 1.134 178 R CA 1.466 57.413 56.100 -0.255 0.000 0.952 178 R CB -0.228 29.967 30.300 -0.175 0.000 0.850 178 R HN 0.220 nan 8.270 nan 0.000 0.433 179 I N 0.175 120.682 120.570 -0.105 0.000 2.151 179 I HA -0.325 3.850 4.170 0.008 0.000 0.243 179 I C 2.127 178.222 176.117 -0.038 0.000 1.080 179 I CA 1.804 63.115 61.300 0.017 0.000 1.339 179 I CB -0.470 37.575 38.000 0.074 0.000 1.039 179 I HN 0.278 nan 8.210 nan 0.000 0.409 180 T N 0.032 114.538 114.554 -0.081 0.000 2.684 180 T HA -0.203 4.152 4.350 0.008 0.000 0.267 180 T C 1.544 176.251 174.700 0.012 0.000 1.036 180 T CA 1.690 63.750 62.100 -0.066 0.000 1.148 180 T CB -0.361 68.372 68.868 -0.224 0.000 0.863 180 T HN 0.321 nan 8.240 nan 0.000 0.436 181 D N 0.338 120.727 120.400 -0.018 0.000 2.104 181 D HA -0.082 4.563 4.640 0.008 0.000 0.194 181 D C 1.913 178.192 176.300 -0.035 0.000 0.994 181 D CA 1.311 55.307 54.000 -0.007 0.000 0.830 181 D CB -0.458 40.253 40.800 -0.148 0.000 0.959 181 D HN 0.568 nan 8.370 nan 0.000 0.452 182 Y N 0.548 120.845 120.300 -0.005 0.000 2.224 182 Y HA -0.083 4.472 4.550 0.008 0.000 0.289 182 Y C 2.561 178.393 175.900 -0.114 0.000 1.146 182 Y CA 0.109 58.176 58.100 -0.055 0.000 1.182 182 Y CB -0.126 38.289 38.460 -0.076 0.000 0.983 182 Y HN -0.063 nan 8.280 nan 0.000 0.524 183 L N -1.013 120.197 121.223 -0.020 0.000 2.056 183 L HA -0.206 4.139 4.340 0.008 0.000 0.207 183 L C 2.323 179.142 176.870 -0.084 0.000 1.078 183 L CA 0.680 55.392 54.840 -0.214 0.000 0.749 183 L CB -0.702 41.181 42.059 -0.294 0.000 0.901 183 L HN 0.093 nan 8.230 nan 0.000 0.433 184 V N -0.814 119.119 119.914 0.031 0.000 2.287 184 V HA -0.343 3.782 4.120 0.008 0.000 0.248 184 V C 2.733 178.867 176.094 0.066 0.000 1.053 184 V CA 2.165 64.517 62.300 0.087 0.000 1.027 184 V CB -0.458 31.453 31.823 0.147 0.000 0.646 184 V HN 0.475 nan 8.190 nan 0.000 0.447 185 S N 0.085 115.824 115.700 0.066 0.000 2.368 185 S HA -0.266 4.209 4.470 0.008 0.000 0.225 185 S C 2.201 176.832 174.600 0.052 0.000 1.030 185 S CA 2.102 60.344 58.200 0.070 0.000 0.999 185 S CB -0.312 62.949 63.200 0.102 0.000 0.844 185 S HN 0.713 nan 8.310 nan 0.000 0.459 186 R N 0.781 121.288 120.500 0.013 0.000 2.075 186 R HA 0.016 4.361 4.340 0.008 0.000 0.232 186 R C 1.960 178.278 176.300 0.030 0.000 1.126 186 R CA 1.786 57.880 56.100 -0.010 0.000 0.963 186 R CB -0.539 29.701 30.300 -0.101 0.000 0.858 186 R HN 0.257 nan 8.270 nan 0.000 0.435 187 E N 0.854 121.078 120.200 0.039 0.000 2.077 187 E HA -0.174 4.181 4.350 0.008 0.000 0.193 187 E C 2.001 178.660 176.600 0.099 0.000 0.989 187 E CA 1.067 57.526 56.400 0.098 0.000 0.800 187 E CB -0.282 29.497 29.700 0.132 0.000 0.746 187 E HN 0.431 nan 8.360 nan 0.000 0.452 188 R N 0.406 120.963 120.500 0.095 0.000 2.083 188 R HA -0.127 4.218 4.340 0.008 0.000 0.237 188 R C 2.214 178.639 176.300 0.210 0.000 1.137 188 R CA 1.571 57.740 56.100 0.115 0.000 0.951 188 R CB -0.182 30.180 30.300 0.103 0.000 0.851 188 R HN 0.150 nan 8.270 nan 0.000 0.434 189 A N 0.175 123.098 122.820 0.170 0.000 1.930 189 A HA -0.040 4.285 4.320 0.008 0.000 0.217 189 A C 2.234 179.951 177.584 0.223 0.000 1.175 189 A CA 1.502 53.643 52.037 0.175 0.000 0.627 189 A CB -0.531 18.505 19.000 0.059 0.000 0.815 189 A HN 0.509 nan 8.150 nan 0.000 0.443 190 A N -0.573 122.340 122.820 0.155 0.000 1.929 190 A HA 0.012 4.337 4.320 0.008 0.000 0.216 190 A C 2.336 179.998 177.584 0.130 0.000 1.176 190 A CA 1.681 53.796 52.037 0.130 0.000 0.628 190 A CB -0.835 18.231 19.000 0.110 0.000 0.816 190 A HN 0.422 nan 8.150 nan 0.000 0.444 191 S N -0.134 115.628 115.700 0.104 0.000 2.390 191 S HA -0.317 4.158 4.470 0.008 0.000 0.234 191 S C 1.745 176.331 174.600 -0.023 0.000 1.063 191 S CA 2.303 60.502 58.200 -0.002 0.000 1.108 191 S CB -0.681 62.448 63.200 -0.118 0.000 0.975 191 S HN 0.821 nan 8.310 nan 0.000 0.442 192 H N 0.647 119.735 119.070 0.029 0.000 2.352 192 H HA 0.159 4.720 4.556 0.008 0.000 0.299 192 H C 1.499 176.841 175.328 0.023 0.000 1.097 192 H CA 1.132 57.194 56.048 0.024 0.000 1.311 192 H CB -0.509 29.265 29.762 0.021 0.000 1.377 192 H HN 0.425 nan 8.280 nan 0.000 0.504 193 G N 0.000 108.893 108.800 0.155 0.000 5.446 193 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 193 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 193 G CA 0.000 45.156 45.100 0.093 0.000 0.502 193 G HN 0.000 nan 8.290 nan 0.000 0.925