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 1o9b_1_A DATA FIRST_RESID 7 DATA SEQUENCE YELIGLXAYP IRHSLSPEXQ NKALEKAGLP FTYXAFEVDN DSFPGAIEGL DATA SEQUENCE KALKXRGTGV SXPNKQLACE YVDELTPAAK LVGAINTIVN DDGYLRGYNT DATA SEQUENCE DGTGHIRAIK ESGFDIKGKT XVLLGAGGAS TAIGAQGAIE GLKEIKLFNR DATA SEQUENCE RDEFFDKALA FAQRVNENTD CVVTVTDLAD QQAFAEALAS ADILTNGTKV DATA SEQUENCE GXKPLENESL VNDISLLHPG LLVTECVYNP HXTKLLQQAQ QAGCKTIDGY DATA SEQUENCE GXLLWQGAEQ FTLWTGKDFP LEYVKQVXGF 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.833 175.900 -0.112 0.000 1.272 7 Y CA 0.000 58.003 58.100 -0.161 0.000 1.940 7 Y CB 0.000 38.407 38.460 -0.089 0.000 1.050 8 E N 2.512 122.662 120.200 -0.084 0.000 2.314 8 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 8 E C -1.192 175.515 176.600 0.179 0.000 1.093 8 E CA -1.109 55.334 56.400 0.070 0.000 0.908 8 E CB 1.722 31.485 29.700 0.105 0.000 1.091 8 E HN 0.349 nan 8.360 nan 0.000 0.425 9 L N 2.367 123.661 121.223 0.118 0.000 2.309 9 L HA 0.453 4.793 4.340 -0.000 0.000 0.282 9 L C -1.221 175.618 176.870 -0.051 0.000 1.036 9 L CA -0.031 54.851 54.840 0.069 0.000 0.806 9 L CB 0.830 42.925 42.059 0.060 0.000 1.220 9 L HN 0.419 nan 8.230 nan 0.000 0.429 10 I N 4.726 125.189 120.570 -0.178 0.000 2.465 10 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 10 I C 0.509 176.262 176.117 -0.607 0.000 1.014 10 I CA -0.474 60.519 61.300 -0.512 0.000 1.093 10 I CB 1.798 39.328 38.000 -0.784 0.000 1.267 10 I HN 0.767 nan 8.210 nan 0.000 0.431 11 G N 5.557 114.045 108.800 -0.521 0.000 2.820 11 G HA2 0.778 4.738 3.960 -0.000 0.000 0.291 11 G HA3 0.778 4.738 3.960 -0.000 0.000 0.291 11 G C -1.195 173.406 174.900 -0.499 0.000 1.323 11 G CA -0.477 44.381 45.100 -0.403 0.000 1.055 11 G HN 0.452 nan 8.290 nan 0.000 0.520 15 Y N 1.074 121.419 120.300 0.075 0.000 2.275 15 Y HA 0.547 5.097 4.550 -0.000 0.000 0.319 15 Y C -2.546 173.378 175.900 0.041 0.000 1.204 15 Y CA -1.386 56.750 58.100 0.060 0.000 1.136 15 Y CB 1.518 40.011 38.460 0.056 0.000 1.228 15 Y HN 0.780 nan 8.280 nan 0.000 0.413 16 P HA 0.445 nan 4.420 nan 0.000 0.279 16 P C 0.352 177.625 177.300 -0.044 0.000 1.282 16 P CA -0.244 62.650 63.100 -0.344 0.000 0.788 16 P CB 1.743 33.225 31.700 -0.363 0.000 1.139 17 I N -4.594 115.989 120.570 0.022 0.000 4.779 17 I HA 0.226 4.396 4.170 -0.000 0.000 0.339 17 I C 1.682 177.857 176.117 0.096 0.000 1.293 17 I CA -0.472 60.879 61.300 0.084 0.000 1.324 17 I CB 0.046 38.105 38.000 0.098 0.000 1.424 17 I HN -0.060 nan 8.210 nan 0.000 0.489 18 R N 1.518 122.070 120.500 0.087 0.000 2.154 18 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 18 R C 1.723 178.083 176.300 0.100 0.000 1.155 18 R CA 1.923 58.075 56.100 0.087 0.000 0.979 18 R CB -0.967 29.387 30.300 0.090 0.000 0.869 18 R HN 0.563 nan 8.270 nan 0.000 0.452 19 H N -0.143 118.940 119.070 0.022 0.000 2.436 19 H HA 0.089 4.645 4.556 -0.000 0.000 0.294 19 H C 0.566 175.934 175.328 0.066 0.000 1.048 19 H CA 0.639 56.713 56.048 0.043 0.000 1.353 19 H CB -0.023 29.764 29.762 0.041 0.000 1.414 19 H HN -0.010 nan 8.280 nan 0.000 0.536 20 S N 0.070 115.879 115.700 0.182 0.000 2.573 20 S HA -0.051 4.419 4.470 -0.000 0.000 0.297 20 S C 1.197 175.846 174.600 0.081 0.000 1.280 20 S CA -0.143 58.142 58.200 0.141 0.000 1.061 20 S CB 0.100 63.386 63.200 0.143 0.000 0.812 20 S HN 0.372 nan 8.310 nan 0.000 0.500 21 L N 4.226 125.489 121.223 0.067 0.000 2.607 21 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 21 L C 2.225 179.074 176.870 -0.035 0.000 1.123 21 L CA 0.001 54.845 54.840 0.007 0.000 0.890 21 L CB -0.236 41.822 42.059 -0.001 0.000 1.103 21 L HN 0.573 nan 8.230 nan 0.000 0.468 22 S N 0.936 116.621 115.700 -0.025 0.000 2.356 22 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 22 S C -0.526 173.851 174.600 -0.372 0.000 1.032 22 S CA 1.253 59.364 58.200 -0.149 0.000 1.005 22 S CB -0.747 62.423 63.200 -0.050 0.000 0.867 22 S HN 0.269 nan 8.310 nan 0.000 0.449 23 P HA -0.109 nan 4.420 nan 0.000 0.214 23 P C 0.769 177.997 177.300 -0.120 0.000 1.163 23 P CA 0.944 63.959 63.100 -0.141 0.000 0.889 23 P CB 0.000 31.761 31.700 0.100 0.000 0.790 27 N N 1.855 120.602 118.700 0.079 0.000 2.149 27 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 27 N C 1.420 177.016 175.510 0.143 0.000 1.019 27 N CA 1.131 54.264 53.050 0.139 0.000 0.857 27 N CB 0.158 38.706 38.487 0.101 0.000 0.997 27 N HN 0.259 nan 8.380 nan 0.000 0.426 28 K N 0.590 121.043 120.400 0.089 0.000 2.155 28 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 28 K C 1.948 178.638 176.600 0.151 0.000 1.052 28 K CA 0.747 57.087 56.287 0.087 0.000 0.948 28 K CB 0.029 32.501 32.500 -0.047 0.000 0.728 28 K HN 0.095 nan 8.250 nan 0.000 0.448 29 A N 1.198 124.098 122.820 0.135 0.000 1.929 29 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 29 A C 2.019 179.815 177.584 0.352 0.000 1.176 29 A CA 0.910 52.986 52.037 0.065 0.000 0.628 29 A CB -0.280 18.636 19.000 -0.140 0.000 0.816 29 A HN 0.067 nan 8.150 nan 0.000 0.444 30 L N 0.156 121.664 121.223 0.474 0.000 2.017 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 30 L C 2.360 179.392 176.870 0.271 0.000 1.073 30 L CA 2.108 57.200 54.840 0.420 0.000 0.745 30 L CB -1.031 41.233 42.059 0.341 0.000 0.894 30 L HN 0.499 nan 8.230 nan 0.000 0.432 31 E N -0.630 119.697 120.200 0.212 0.000 2.028 31 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 31 E C 1.436 178.090 176.600 0.091 0.000 0.988 31 E CA 0.930 57.420 56.400 0.150 0.000 0.799 31 E CB -0.137 29.642 29.700 0.133 0.000 0.755 31 E HN 0.190 nan 8.360 nan 0.000 0.447 32 K N -0.058 120.378 120.400 0.060 0.000 3.358 32 K HA 0.085 4.405 4.320 -0.000 0.000 0.297 32 K C -0.216 176.349 176.600 -0.057 0.000 1.064 32 K CA 0.408 56.640 56.287 -0.093 0.000 1.144 32 K CB -0.095 32.182 32.500 -0.372 0.000 1.289 32 K HN 0.157 nan 8.250 nan 0.000 0.372 33 A N -0.216 122.627 122.820 0.038 0.000 2.577 33 A HA 0.218 4.537 4.320 -0.000 0.000 0.195 33 A C 0.794 178.431 177.584 0.089 0.000 1.407 33 A CA -0.009 52.074 52.037 0.077 0.000 1.056 33 A CB -0.188 18.925 19.000 0.188 0.000 1.165 33 A HN 0.417 nan 8.150 nan 0.000 0.472 34 G N 0.335 109.181 108.800 0.076 0.000 2.390 34 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.299 34 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.299 34 G C -0.051 174.876 174.900 0.044 0.000 1.002 34 G CA 0.956 46.094 45.100 0.063 0.000 0.979 34 G HN 0.691 nan 8.290 nan 0.000 0.513 35 L N 0.749 122.024 121.223 0.086 0.000 2.375 35 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 35 L C -1.143 175.616 176.870 -0.185 0.000 1.107 35 L CA -1.972 52.892 54.840 0.039 0.000 0.806 35 L CB 1.085 43.291 42.059 0.246 0.000 1.146 35 L HN -0.002 nan 8.230 nan 0.000 0.447 36 P HA 0.206 nan 4.420 nan 0.000 0.220 36 P C -1.184 175.275 177.300 -1.402 0.000 1.806 36 P CA 0.130 62.391 63.100 -1.398 0.000 0.976 36 P CB -0.369 30.660 31.700 -1.119 0.000 1.952 37 F N -0.683 118.998 119.950 -0.448 0.000 2.613 37 F HA 0.478 5.005 4.527 -0.000 0.000 0.310 37 F C 0.472 176.356 175.800 0.139 0.000 1.085 37 F CA -0.420 57.516 58.000 -0.106 0.000 0.945 37 F CB 2.181 41.128 39.000 -0.089 0.000 1.298 37 F HN -0.256 nan 8.300 nan 0.000 0.455 38 T N 1.139 115.915 114.554 0.370 0.000 2.876 38 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 38 T C -1.702 173.113 174.700 0.192 0.000 1.014 38 T CA -0.605 61.666 62.100 0.285 0.000 0.986 38 T CB 1.759 70.763 68.868 0.227 0.000 1.021 38 T HN 0.487 nan 8.240 nan 0.000 0.458 42 F N 0.311 120.271 119.950 0.017 0.000 2.569 42 F HA 0.483 5.010 4.527 -0.000 0.000 0.312 42 F C 0.312 176.153 175.800 0.069 0.000 1.109 42 F CA -0.430 57.583 58.000 0.021 0.000 0.919 42 F CB 2.402 41.388 39.000 -0.023 0.000 1.211 42 F HN 0.650 nan 8.300 nan 0.000 0.446 43 E N 2.318 122.677 120.200 0.265 0.000 2.104 43 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 43 E C -1.206 175.487 176.600 0.156 0.000 1.127 43 E CA -0.010 56.539 56.400 0.247 0.000 0.897 43 E CB 0.644 30.481 29.700 0.229 0.000 1.043 43 E HN 0.327 nan 8.360 nan 0.000 0.410 44 V N 4.862 124.886 119.914 0.184 0.000 2.567 44 V HA 0.136 4.256 4.120 -0.000 0.000 0.298 44 V C -0.314 175.872 176.094 0.153 0.000 1.047 44 V CA -0.989 61.386 62.300 0.126 0.000 0.880 44 V CB 1.599 33.512 31.823 0.150 0.000 1.009 44 V HN 0.661 nan 8.190 nan 0.000 0.429 45 D N 2.577 123.016 120.400 0.065 0.000 2.564 45 D HA 0.239 4.879 4.640 -0.000 0.000 0.273 45 D C 0.836 177.188 176.300 0.087 0.000 1.192 45 D CA -0.672 53.375 54.000 0.079 0.000 1.080 45 D CB 0.548 41.352 40.800 0.006 0.000 1.160 45 D HN 0.293 nan 8.370 nan 0.000 0.607 46 N N -0.741 117.991 118.700 0.053 0.000 2.149 46 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 46 N C 0.665 176.217 175.510 0.070 0.000 1.019 46 N CA 1.002 54.081 53.050 0.048 0.000 0.857 46 N CB -0.037 38.460 38.487 0.017 0.000 0.997 46 N HN 0.401 nan 8.380 nan 0.000 0.426 47 D N 0.116 120.538 120.400 0.037 0.000 2.178 47 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 47 D C 1.949 178.258 176.300 0.014 0.000 0.974 47 D CA 1.085 55.099 54.000 0.023 0.000 0.841 47 D CB -0.152 40.646 40.800 -0.002 0.000 0.953 47 D HN 0.304 nan 8.370 nan 0.000 0.478 48 S N -0.935 114.770 115.700 0.008 0.000 2.535 48 S HA 0.031 4.501 4.470 -0.000 0.000 0.214 48 S C 1.710 176.280 174.600 -0.049 0.000 0.980 48 S CA -0.527 57.656 58.200 -0.029 0.000 0.907 48 S CB -0.377 62.793 63.200 -0.050 0.000 0.790 48 S HN 0.131 nan 8.310 nan 0.000 0.510 49 F N 4.033 123.900 119.950 -0.139 0.000 2.126 49 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 49 F C -1.156 174.428 175.800 -0.359 0.000 1.096 49 F CA 1.073 58.945 58.000 -0.213 0.000 1.255 49 F CB -1.159 37.716 39.000 -0.209 0.000 0.997 49 F HN 0.195 nan 8.300 nan 0.000 0.479 50 P HA -0.081 nan 4.420 nan 0.000 0.216 50 P C 1.767 178.879 177.300 -0.315 0.000 1.153 50 P CA 2.125 64.950 63.100 -0.460 0.000 0.848 50 P CB -0.501 31.157 31.700 -0.070 0.000 0.787 51 G N 0.123 108.795 108.800 -0.212 0.000 2.418 51 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 51 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 51 G C 1.661 176.412 174.900 -0.249 0.000 1.158 51 G CA 0.938 45.934 45.100 -0.175 0.000 0.771 51 G HN 0.314 nan 8.290 nan 0.000 0.545 52 A N 0.887 123.503 122.820 -0.340 0.000 1.902 52 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 52 A C 2.332 179.653 177.584 -0.438 0.000 1.181 52 A CA 1.284 53.088 52.037 -0.388 0.000 0.623 52 A CB -0.281 18.475 19.000 -0.406 0.000 0.818 52 A HN 0.276 nan 8.150 nan 0.000 0.443 53 I N -0.033 120.173 120.570 -0.606 0.000 2.286 53 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 53 I C 2.348 178.321 176.117 -0.240 0.000 1.115 53 I CA 1.602 62.622 61.300 -0.466 0.000 1.392 53 I CB -1.367 36.314 38.000 -0.532 0.000 1.065 53 I HN 0.519 nan 8.210 nan 0.000 0.418 54 E N 0.644 120.719 120.200 -0.208 0.000 2.058 54 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 54 E C 2.291 178.816 176.600 -0.124 0.000 0.997 54 E CA 1.445 57.773 56.400 -0.120 0.000 0.801 54 E CB -0.284 29.355 29.700 -0.103 0.000 0.746 54 E HN 0.518 nan 8.360 nan 0.000 0.450 55 G N 1.157 109.857 108.800 -0.167 0.000 2.422 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 55 G C 1.553 176.362 174.900 -0.152 0.000 1.146 55 G CA 0.654 45.657 45.100 -0.163 0.000 0.769 55 G HN 0.301 nan 8.290 nan 0.000 0.547 56 L N -0.050 121.072 121.223 -0.168 0.000 2.079 56 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 56 L C 2.802 179.628 176.870 -0.073 0.000 1.081 56 L CA 1.729 56.492 54.840 -0.128 0.000 0.752 56 L CB -0.153 41.827 42.059 -0.131 0.000 0.896 56 L HN 0.118 nan 8.230 nan 0.000 0.433 57 K N -0.332 120.030 120.400 -0.064 0.000 2.021 57 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 57 K C 2.161 178.746 176.600 -0.026 0.000 1.047 57 K CA 1.105 57.376 56.287 -0.028 0.000 0.943 57 K CB -0.366 32.123 32.500 -0.018 0.000 0.725 57 K HN 0.421 nan 8.250 nan 0.000 0.439 58 A N 1.330 124.126 122.820 -0.040 0.000 1.940 58 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 58 A C 1.918 179.481 177.584 -0.034 0.000 1.176 58 A CA 1.380 53.396 52.037 -0.034 0.000 0.631 58 A CB -0.331 18.642 19.000 -0.044 0.000 0.814 58 A HN 0.111 nan 8.150 nan 0.000 0.446 59 L N -1.248 119.946 121.223 -0.049 0.000 2.554 59 L HA 0.152 4.492 4.340 -0.000 0.000 0.226 59 L C 0.782 177.638 176.870 -0.024 0.000 1.137 59 L CA 0.710 55.523 54.840 -0.044 0.000 0.863 59 L CB -1.074 40.942 42.059 -0.073 0.000 0.985 59 L HN 0.391 nan 8.230 nan 0.000 0.451 63 G N -1.387 107.301 108.800 -0.187 0.000 2.321 63 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 63 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 63 G C -1.625 173.124 174.900 -0.252 0.000 1.287 63 G CA 0.231 45.281 45.100 -0.085 0.000 0.846 63 G HN 0.272 nan 8.290 nan 0.000 0.508 64 T N -1.608 112.942 114.554 -0.007 0.000 2.942 64 T HA 0.655 5.005 4.350 -0.000 0.000 0.327 64 T C 0.197 175.064 174.700 0.277 0.000 1.360 64 T CA 0.711 62.781 62.100 -0.051 0.000 1.055 64 T CB 1.217 70.084 68.868 -0.001 0.000 1.261 64 T HN 1.769 nan 8.240 nan 0.000 0.485 65 G N 1.483 110.442 108.800 0.265 0.000 2.476 65 G HA2 0.592 4.552 3.960 -0.000 0.000 0.269 65 G HA3 0.592 4.552 3.960 -0.000 0.000 0.269 65 G C -0.863 174.216 174.900 0.300 0.000 1.195 65 G CA -0.397 44.971 45.100 0.447 0.000 0.843 65 G HN 0.833 nan 8.290 nan 0.000 0.545 66 V N 0.427 120.507 119.914 0.277 0.000 2.588 66 V HA 0.738 4.858 4.120 -0.000 0.000 0.304 66 V C 0.113 176.310 176.094 0.172 0.000 1.042 66 V CA -0.634 61.802 62.300 0.228 0.000 0.877 66 V CB 1.399 33.352 31.823 0.216 0.000 0.996 66 V HN 0.901 nan 8.190 nan 0.000 0.425 70 N N 0.747 119.398 118.700 -0.083 0.000 2.203 70 N HA 0.086 4.826 4.740 -0.000 0.000 0.207 70 N C 1.143 176.500 175.510 -0.255 0.000 1.130 70 N CA -0.108 52.778 53.050 -0.272 0.000 0.861 70 N CB 1.113 39.330 38.487 -0.451 0.000 1.005 70 N HN 0.362 nan 8.380 nan 0.000 0.507 71 K N 1.181 121.521 120.400 -0.101 0.000 2.097 71 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 71 K C 1.864 178.428 176.600 -0.060 0.000 1.049 71 K CA 1.223 57.480 56.287 -0.051 0.000 0.933 71 K CB 0.130 32.629 32.500 -0.001 0.000 0.717 71 K HN 0.227 nan 8.250 nan 0.000 0.442 72 Q N 0.176 119.934 119.800 -0.070 0.000 2.062 72 Q HA -0.067 4.273 4.340 -0.000 0.000 0.196 72 Q C 2.076 178.038 176.000 -0.063 0.000 0.967 72 Q CA 0.690 56.462 55.803 -0.052 0.000 0.832 72 Q CB -0.050 28.663 28.738 -0.042 0.000 0.899 72 Q HN 0.138 nan 8.270 nan 0.000 0.442 73 L N 0.883 122.036 121.223 -0.116 0.000 2.127 73 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 73 L C 2.017 178.855 176.870 -0.054 0.000 1.089 73 L CA 1.926 56.708 54.840 -0.097 0.000 0.757 73 L CB -0.750 41.202 42.059 -0.178 0.000 0.899 73 L HN 0.130 nan 8.230 nan 0.000 0.434 74 A N -1.728 120.955 122.820 -0.229 0.000 2.125 74 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 74 A C 2.366 180.058 177.584 0.179 0.000 1.156 74 A CA 1.477 53.511 52.037 -0.005 0.000 0.671 74 A CB -1.403 17.586 19.000 -0.019 0.000 0.794 74 A HN 0.630 nan 8.150 nan 0.000 0.459 75 C N -0.305 119.038 119.300 0.073 0.000 2.425 75 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 75 C C 2.388 177.399 174.990 0.035 0.000 1.280 75 C CA 1.198 60.245 59.018 0.049 0.000 1.744 75 C CB -1.176 26.570 27.740 0.010 0.000 1.989 75 C HN 0.696 nan 8.230 nan 0.000 0.491 76 E N -1.108 119.106 120.200 0.022 0.000 2.427 76 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 76 E C 0.583 177.005 176.600 -0.297 0.000 1.028 76 E CA 0.849 57.162 56.400 -0.145 0.000 0.864 76 E CB -0.029 29.530 29.700 -0.235 0.000 0.813 76 E HN 0.789 nan 8.360 nan 0.000 0.514 77 Y N 0.026 120.389 120.300 0.104 0.000 2.555 77 Y HA 0.117 4.667 4.550 -0.000 0.000 0.259 77 Y C 0.574 176.506 175.900 0.053 0.000 1.179 77 Y CA -0.608 57.560 58.100 0.112 0.000 1.230 77 Y CB 0.531 39.132 38.460 0.236 0.000 1.146 77 Y HN -0.127 nan 8.280 nan 0.000 0.526 78 V N -4.064 115.906 119.914 0.093 0.000 3.096 78 V HA 0.466 4.586 4.120 -0.000 0.000 0.319 78 V C 0.348 176.388 176.094 -0.090 0.000 1.103 78 V CA -0.754 61.551 62.300 0.007 0.000 1.016 78 V CB 2.066 33.897 31.823 0.013 0.000 1.090 78 V HN -0.058 nan 8.190 nan 0.000 0.449 79 D N 0.070 120.340 120.400 -0.217 0.000 2.262 79 D HA 0.108 4.748 4.640 -0.000 0.000 0.212 79 D C 0.395 176.601 176.300 -0.156 0.000 0.964 79 D CA 1.062 54.899 54.000 -0.272 0.000 0.875 79 D CB 0.831 41.209 40.800 -0.703 0.000 0.996 79 D HN 0.820 nan 8.370 nan 0.000 0.497 80 E N 0.815 120.917 120.200 -0.164 0.000 2.220 80 E HA 0.359 4.709 4.350 -0.000 0.000 0.256 80 E C -0.933 175.597 176.600 -0.116 0.000 0.881 80 E CA -0.301 56.065 56.400 -0.057 0.000 0.766 80 E CB 1.283 31.024 29.700 0.068 0.000 1.187 80 E HN -0.041 nan 8.360 nan 0.000 0.419 81 L N 2.463 123.629 121.223 -0.095 0.000 2.387 81 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 81 L C 0.621 177.408 176.870 -0.138 0.000 1.059 81 L CA -0.634 54.134 54.840 -0.121 0.000 0.801 81 L CB 1.762 43.785 42.059 -0.061 0.000 1.223 81 L HN 0.620 nan 8.230 nan 0.000 0.456 82 T N -2.852 111.610 114.554 -0.154 0.000 2.934 82 T HA 0.332 4.682 4.350 -0.000 0.000 0.283 82 T C -2.020 172.658 174.700 -0.036 0.000 1.005 82 T CA -1.902 60.131 62.100 -0.110 0.000 1.041 82 T CB 1.520 70.321 68.868 -0.112 0.000 1.042 82 T HN 0.308 nan 8.240 nan 0.000 0.505 83 P HA -0.166 nan 4.420 nan 0.000 0.216 83 P C 1.622 178.938 177.300 0.027 0.000 1.157 83 P CA 1.861 64.968 63.100 0.011 0.000 0.880 83 P CB -0.371 31.340 31.700 0.018 0.000 0.791 84 A N -0.102 122.739 122.820 0.034 0.000 1.898 84 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 84 A C 2.420 180.035 177.584 0.052 0.000 1.181 84 A CA 2.154 54.225 52.037 0.058 0.000 0.620 84 A CB -1.580 17.459 19.000 0.064 0.000 0.819 84 A HN 0.201 nan 8.150 nan 0.000 0.442 85 A N 0.098 122.933 122.820 0.025 0.000 1.892 85 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 85 A C 2.081 179.677 177.584 0.019 0.000 1.188 85 A CA 2.093 54.139 52.037 0.015 0.000 0.631 85 A CB -0.570 18.420 19.000 -0.018 0.000 0.822 85 A HN 0.547 nan 8.150 nan 0.000 0.447 86 K N -0.647 119.762 120.400 0.016 0.000 2.160 86 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 86 K C 1.705 178.335 176.600 0.049 0.000 1.047 86 K CA 1.547 57.847 56.287 0.022 0.000 0.930 86 K CB -0.353 32.157 32.500 0.017 0.000 0.720 86 K HN 0.540 nan 8.250 nan 0.000 0.450 87 L N -0.264 121.007 121.223 0.079 0.000 2.270 87 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 87 L C 2.100 179.065 176.870 0.158 0.000 1.104 87 L CA 0.293 55.221 54.840 0.146 0.000 0.804 87 L CB -0.088 42.084 42.059 0.188 0.000 0.937 87 L HN -0.056 nan 8.230 nan 0.000 0.450 88 V N -0.048 119.909 119.914 0.070 0.000 2.407 88 V HA 0.052 4.172 4.120 -0.000 0.000 0.245 88 V C 1.538 177.614 176.094 -0.030 0.000 1.041 88 V CA 1.312 63.591 62.300 -0.035 0.000 1.040 88 V CB -0.872 30.926 31.823 -0.041 0.000 0.671 88 V HN 0.647 nan 8.190 nan 0.000 0.455 89 G N 0.113 108.914 108.800 0.001 0.000 2.248 89 G HA2 0.180 4.140 3.960 -0.000 0.000 0.263 89 G HA3 0.180 4.140 3.960 -0.000 0.000 0.263 89 G C -0.040 174.853 174.900 -0.012 0.000 1.082 89 G CA 0.287 45.385 45.100 -0.002 0.000 0.863 89 G HN 1.594 nan 8.290 nan 0.000 0.495 90 A N -0.863 121.953 122.820 -0.007 0.000 2.586 90 A HA 0.797 5.117 4.320 -0.000 0.000 0.296 90 A C -0.483 177.112 177.584 0.019 0.000 1.040 90 A CA -0.118 51.918 52.037 -0.002 0.000 0.701 90 A CB 0.801 19.793 19.000 -0.013 0.000 1.277 90 A HN 1.910 nan 8.150 nan 0.000 0.413 91 I N -1.209 119.383 120.570 0.038 0.000 2.969 91 I HA 0.718 4.888 4.170 -0.000 0.000 0.307 91 I C 0.027 176.203 176.117 0.098 0.000 1.149 91 I CA -0.778 60.567 61.300 0.075 0.000 1.008 91 I CB 2.554 40.610 38.000 0.093 0.000 1.232 91 I HN 0.820 nan 8.210 nan 0.000 0.435 92 N N 0.618 119.394 118.700 0.127 0.000 2.160 92 N HA 0.229 4.969 4.740 -0.000 0.000 0.226 92 N C -0.850 174.783 175.510 0.205 0.000 1.256 92 N CA -0.346 52.794 53.050 0.149 0.000 0.890 92 N CB 1.143 39.704 38.487 0.122 0.000 1.116 92 N HN 0.656 nan 8.380 nan 0.000 0.517 93 T N 1.183 115.869 114.554 0.219 0.000 2.991 93 T HA 0.442 4.792 4.350 -0.000 0.000 0.303 93 T C -0.926 173.975 174.700 0.335 0.000 1.015 93 T CA -0.407 61.853 62.100 0.267 0.000 1.007 93 T CB 2.055 70.959 68.868 0.060 0.000 1.034 93 T HN 0.078 nan 8.240 nan 0.000 0.446 94 I N 2.471 123.290 120.570 0.414 0.000 2.509 94 I HA 0.623 4.793 4.170 -0.000 0.000 0.293 94 I C -0.728 175.665 176.117 0.461 0.000 1.020 94 I CA -1.207 60.317 61.300 0.373 0.000 1.088 94 I CB 2.167 40.337 38.000 0.283 0.000 1.267 94 I HN 0.279 nan 8.210 nan 0.000 0.430 95 V N 4.820 124.965 119.914 0.385 0.000 2.487 95 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 95 V C -0.272 175.977 176.094 0.258 0.000 1.028 95 V CA -0.759 61.761 62.300 0.367 0.000 0.860 95 V CB 1.871 33.854 31.823 0.266 0.000 0.991 95 V HN 0.623 nan 8.190 nan 0.000 0.427 96 N N 3.273 122.101 118.700 0.214 0.000 2.439 96 N HA 0.248 4.988 4.740 -0.000 0.000 0.249 96 N C -1.021 174.591 175.510 0.169 0.000 1.003 96 N CA -0.290 52.851 53.050 0.152 0.000 0.942 96 N CB 1.045 39.593 38.487 0.101 0.000 1.115 96 N HN 0.572 nan 8.380 nan 0.000 0.505 97 D N 2.938 123.455 120.400 0.195 0.000 2.493 97 D HA 0.142 4.782 4.640 -0.000 0.000 0.235 97 D C -0.571 175.838 176.300 0.180 0.000 1.117 97 D CA -0.129 53.989 54.000 0.195 0.000 0.930 97 D CB 0.283 41.226 40.800 0.237 0.000 1.010 97 D HN 0.471 nan 8.370 nan 0.000 0.514 98 D N 1.833 122.312 120.400 0.133 0.000 2.740 98 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 98 D C 1.253 177.626 176.300 0.121 0.000 1.194 98 D CA 1.284 55.349 54.000 0.107 0.000 0.673 98 D CB -0.702 40.151 40.800 0.088 0.000 0.995 98 D HN 0.829 nan 8.370 nan 0.000 0.411 99 G N -0.254 108.616 108.800 0.115 0.000 2.241 99 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.244 99 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.244 99 G C 0.044 175.031 174.900 0.144 0.000 0.998 99 G CA 0.316 45.481 45.100 0.108 0.000 0.621 99 G HN 0.505 nan 8.290 nan 0.000 0.519 100 Y N 1.868 122.203 120.300 0.057 0.000 2.327 100 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 100 Y C 0.330 176.279 175.900 0.083 0.000 1.035 100 Y CA -0.964 57.173 58.100 0.062 0.000 1.165 100 Y CB 0.621 39.115 38.460 0.057 0.000 1.181 100 Y HN 0.168 nan 8.280 nan 0.000 0.494 101 L N 7.728 128.746 121.223 -0.342 0.000 2.280 101 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 101 L C -0.358 176.412 176.870 -0.166 0.000 1.023 101 L CA -0.695 54.062 54.840 -0.137 0.000 0.819 101 L CB 1.283 43.308 42.059 -0.056 0.000 1.212 101 L HN 0.546 nan 8.230 nan 0.000 0.420 102 R N 1.913 122.440 120.500 0.044 0.000 2.338 102 R HA 0.548 4.888 4.340 -0.000 0.000 0.317 102 R C 0.118 176.469 176.300 0.085 0.000 0.968 102 R CA -0.518 55.609 56.100 0.045 0.000 0.849 102 R CB 2.018 32.435 30.300 0.196 0.000 1.128 102 R HN 0.758 nan 8.270 nan 0.000 0.448 103 G N 2.292 111.022 108.800 -0.115 0.000 2.371 103 G HA2 0.508 4.468 3.960 -0.000 0.000 0.326 103 G HA3 0.508 4.468 3.960 -0.000 0.000 0.326 103 G C -1.234 173.509 174.900 -0.263 0.000 1.127 103 G CA -0.162 44.930 45.100 -0.014 0.000 0.885 103 G HN 0.395 nan 8.290 nan 0.000 0.477 104 Y N -0.097 120.228 120.300 0.042 0.000 2.638 104 Y HA 0.519 5.069 4.550 -0.000 0.000 0.339 104 Y C -0.024 175.889 175.900 0.022 0.000 1.084 104 Y CA -1.576 56.536 58.100 0.020 0.000 1.068 104 Y CB 2.260 40.712 38.460 -0.014 0.000 1.294 104 Y HN 0.439 nan 8.280 nan 0.000 0.480 105 N N 0.452 119.270 118.700 0.197 0.000 2.617 105 N HA 0.120 4.860 4.740 -0.000 0.000 0.263 105 N C 0.111 175.678 175.510 0.096 0.000 1.074 105 N CA 0.031 53.150 53.050 0.115 0.000 0.841 105 N CB 1.356 39.887 38.487 0.074 0.000 1.221 105 N HN 0.866 nan 8.380 nan 0.000 0.529 106 T N -0.947 113.647 114.554 0.066 0.000 3.088 106 T HA 0.011 4.361 4.350 -0.000 0.000 0.259 106 T C 0.960 175.690 174.700 0.050 0.000 1.122 106 T CA 0.647 62.764 62.100 0.029 0.000 1.095 106 T CB 0.266 69.106 68.868 -0.047 0.000 0.930 106 T HN 0.195 nan 8.240 nan 0.000 0.508 107 D N 2.004 122.440 120.400 0.060 0.000 2.097 107 D HA -0.029 4.611 4.640 -0.000 0.000 0.195 107 D C 2.348 178.698 176.300 0.083 0.000 0.989 107 D CA 1.582 55.625 54.000 0.072 0.000 0.827 107 D CB -0.765 40.067 40.800 0.053 0.000 0.966 107 D HN 0.569 nan 8.370 nan 0.000 0.456 108 G N 0.601 109.440 108.800 0.064 0.000 2.453 108 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 108 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 108 G C 1.736 176.689 174.900 0.088 0.000 1.201 108 G CA 2.246 47.388 45.100 0.069 0.000 0.784 108 G HN 0.395 nan 8.290 nan 0.000 0.545 109 T N -0.645 113.953 114.554 0.072 0.000 2.746 109 T HA 0.016 4.366 4.350 -0.000 0.000 0.267 109 T C 2.448 177.179 174.700 0.051 0.000 1.039 109 T CA 1.746 63.878 62.100 0.053 0.000 1.142 109 T CB -0.836 68.058 68.868 0.044 0.000 0.866 109 T HN 0.291 nan 8.240 nan 0.000 0.444 110 G N 0.602 109.452 108.800 0.083 0.000 2.446 110 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 110 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 110 G C 1.408 176.384 174.900 0.127 0.000 1.168 110 G CA 1.116 46.293 45.100 0.128 0.000 0.771 110 G HN 0.736 nan 8.290 nan 0.000 0.551 111 H N -0.084 119.013 119.070 0.045 0.000 2.389 111 H HA 0.050 4.606 4.556 -0.000 0.000 0.299 111 H C 2.457 177.776 175.328 -0.015 0.000 1.081 111 H CA 1.098 57.163 56.048 0.029 0.000 1.345 111 H CB 0.073 29.851 29.762 0.027 0.000 1.393 111 H HN 0.227 nan 8.280 nan 0.000 0.520 112 I N 0.475 121.115 120.570 0.116 0.000 2.286 112 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 112 I C 2.491 178.552 176.117 -0.092 0.000 1.104 112 I CA 0.911 62.236 61.300 0.041 0.000 1.397 112 I CB -0.949 37.087 38.000 0.059 0.000 1.072 112 I HN 0.259 nan 8.210 nan 0.000 0.417 113 R N 2.222 122.629 120.500 -0.156 0.000 2.091 113 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 113 R C 2.245 178.199 176.300 -0.575 0.000 1.136 113 R CA 1.990 57.864 56.100 -0.376 0.000 0.959 113 R CB -0.910 29.129 30.300 -0.435 0.000 0.856 113 R HN 0.285 nan 8.270 nan 0.000 0.437 114 A N 0.460 123.001 122.820 -0.465 0.000 1.948 114 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 114 A C 2.311 179.739 177.584 -0.260 0.000 1.177 114 A CA 1.807 53.622 52.037 -0.370 0.000 0.636 114 A CB -0.615 18.316 19.000 -0.115 0.000 0.815 114 A HN 0.405 nan 8.150 nan 0.000 0.449 115 I N -0.744 119.689 120.570 -0.228 0.000 2.110 115 I HA -0.246 3.924 4.170 -0.000 0.000 0.236 115 I C 2.376 178.455 176.117 -0.062 0.000 1.068 115 I CA 1.618 62.837 61.300 -0.136 0.000 1.333 115 I CB -0.406 37.539 38.000 -0.093 0.000 1.054 115 I HN 0.238 nan 8.210 nan 0.000 0.402 116 K N 0.439 120.794 120.400 -0.076 0.000 2.228 116 K HA -0.273 4.047 4.320 -0.000 0.000 0.205 116 K C 1.929 178.473 176.600 -0.093 0.000 1.045 116 K CA 1.620 57.872 56.287 -0.058 0.000 0.931 116 K CB -0.197 32.242 32.500 -0.101 0.000 0.727 116 K HN 0.176 nan 8.250 nan 0.000 0.458 117 E N 0.459 120.548 120.200 -0.185 0.000 2.347 117 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 117 E C 1.483 178.064 176.600 -0.031 0.000 1.008 117 E CA 0.953 57.263 56.400 -0.151 0.000 0.852 117 E CB 0.157 29.686 29.700 -0.284 0.000 0.783 117 E HN 0.300 nan 8.360 nan 0.000 0.505 118 S N -1.484 114.206 115.700 -0.016 0.000 2.593 118 S HA 0.202 4.672 4.470 -0.000 0.000 0.217 118 S C 1.358 175.988 174.600 0.050 0.000 0.966 118 S CA 0.234 58.447 58.200 0.021 0.000 0.914 118 S CB 0.267 63.468 63.200 0.001 0.000 0.776 118 S HN 0.324 nan 8.310 nan 0.000 0.523 119 G N 0.813 109.642 108.800 0.050 0.000 2.248 119 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 119 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 119 G C -0.456 174.510 174.900 0.111 0.000 1.085 119 G CA -0.049 45.083 45.100 0.054 0.000 0.845 119 G HN 0.624 nan 8.290 nan 0.000 0.494 120 F N 0.619 120.541 119.950 -0.046 0.000 2.520 120 F HA 0.650 5.177 4.527 0.000 0.000 0.322 120 F C -0.262 175.514 175.800 -0.040 0.000 1.103 120 F CA -1.311 56.665 58.000 -0.040 0.000 0.926 120 F CB 1.949 40.923 39.000 -0.042 0.000 1.154 120 F HN 0.061 nan 8.300 nan 0.000 0.453 121 D N 4.947 125.068 120.400 -0.465 0.000 2.177 121 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 121 D C 0.929 177.050 176.300 -0.297 0.000 1.063 121 D CA -0.299 53.537 54.000 -0.273 0.000 0.867 121 D CB 1.085 41.733 40.800 -0.254 0.000 1.168 121 D HN 0.557 nan 8.370 nan 0.000 0.445 122 I N -0.435 120.121 120.570 -0.023 0.000 3.968 122 I HA 0.255 4.425 4.170 -0.000 0.000 0.328 122 I C 0.047 176.174 176.117 0.017 0.000 1.290 122 I CA -0.360 60.990 61.300 0.083 0.000 1.163 122 I CB 0.105 38.198 38.000 0.155 0.000 1.024 122 I HN -0.010 nan 8.210 nan 0.000 0.413 123 K N 2.854 123.235 120.400 -0.032 0.000 2.453 123 K HA 0.198 4.518 4.320 -0.000 0.000 0.280 123 K C 1.161 177.740 176.600 -0.035 0.000 1.045 123 K CA 0.919 57.189 56.287 -0.028 0.000 1.059 123 K CB 0.300 32.776 32.500 -0.040 0.000 0.901 123 K HN 0.546 nan 8.250 nan 0.000 0.475 124 G N 2.418 111.211 108.800 -0.012 0.000 2.184 124 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 124 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 124 G C 0.096 174.998 174.900 0.004 0.000 0.975 124 G CA 0.206 45.301 45.100 -0.009 0.000 0.642 124 G HN 0.472 nan 8.290 nan 0.000 0.536 125 K N 0.471 120.884 120.400 0.023 0.000 2.117 125 K HA 0.643 4.963 4.320 -0.000 0.000 0.240 125 K C 0.560 177.204 176.600 0.073 0.000 1.031 125 K CA -0.028 56.296 56.287 0.061 0.000 0.909 125 K CB 0.509 33.089 32.500 0.132 0.000 1.097 125 K HN 0.160 nan 8.250 nan 0.000 0.492 129 L N 6.248 127.526 121.223 0.092 0.000 2.289 129 L HA 0.684 5.024 4.340 -0.000 0.000 0.285 129 L C -0.574 176.356 176.870 0.100 0.000 1.049 129 L CA 0.052 54.942 54.840 0.083 0.000 0.804 129 L CB 1.366 43.483 42.059 0.097 0.000 1.195 129 L HN 0.576 nan 8.230 nan 0.000 0.428 130 L N 6.356 127.605 121.223 0.043 0.000 2.277 130 L HA 0.812 5.152 4.340 -0.000 0.000 0.284 130 L C 0.477 177.326 176.870 -0.036 0.000 1.028 130 L CA -0.257 54.595 54.840 0.021 0.000 0.835 130 L CB 0.559 42.619 42.059 0.001 0.000 1.215 130 L HN 0.883 nan 8.230 nan 0.000 0.425 131 G N 2.545 111.317 108.800 -0.046 0.000 2.371 131 G HA2 0.260 4.220 3.960 -0.000 0.000 0.663 131 G HA3 0.260 4.220 3.960 -0.000 0.000 0.663 131 G C -0.518 174.320 174.900 -0.105 0.000 1.311 131 G CA -0.129 44.895 45.100 -0.128 0.000 0.985 131 G HN 0.762 nan 8.290 nan 0.000 0.566 132 A N -0.958 121.756 122.820 -0.177 0.000 2.574 132 A HA 0.753 5.073 4.320 -0.000 0.000 0.246 132 A C 1.278 178.818 177.584 -0.073 0.000 1.025 132 A CA 1.159 53.143 52.037 -0.088 0.000 1.043 132 A CB -0.241 18.774 19.000 0.026 0.000 1.177 132 A HN 2.299 nan 8.150 nan 0.000 0.526 133 G N 0.001 108.664 108.800 -0.228 0.000 2.711 133 G HA2 0.369 4.329 3.960 -0.000 0.000 0.186 133 G HA3 0.369 4.329 3.960 -0.000 0.000 0.186 133 G C 1.195 176.067 174.900 -0.046 0.000 1.635 133 G CA 0.616 45.641 45.100 -0.125 0.000 1.065 133 G HN 0.725 nan 8.290 nan 0.000 0.545 134 G N -0.314 108.464 108.800 -0.037 0.000 2.408 134 G HA2 0.216 4.176 3.960 -0.000 0.000 0.213 134 G HA3 0.216 4.176 3.960 -0.000 0.000 0.213 134 G C 1.969 176.825 174.900 -0.074 0.000 1.177 134 G CA 1.639 46.715 45.100 -0.039 0.000 0.802 134 G HN 0.814 nan 8.290 nan 0.000 0.533 135 A N 1.160 123.932 122.820 -0.079 0.000 1.835 135 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 135 A C 2.683 180.188 177.584 -0.132 0.000 1.199 135 A CA 2.345 54.328 52.037 -0.089 0.000 0.615 135 A CB -0.967 17.980 19.000 -0.088 0.000 0.838 135 A HN 0.290 nan 8.150 nan 0.000 0.444 136 S N 0.011 115.622 115.700 -0.147 0.000 2.368 136 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 136 S C 2.165 176.672 174.600 -0.155 0.000 1.044 136 S CA 2.386 60.502 58.200 -0.140 0.000 1.062 136 S CB -1.005 62.121 63.200 -0.124 0.000 0.931 136 S HN 0.874 nan 8.310 nan 0.000 0.440 137 T N 1.118 115.496 114.554 -0.292 0.000 2.833 137 T HA 0.060 4.410 4.350 -0.000 0.000 0.269 137 T C 1.898 176.398 174.700 -0.333 0.000 1.054 137 T CA 1.095 62.814 62.100 -0.635 0.000 1.135 137 T CB -0.538 67.819 68.868 -0.851 0.000 0.869 137 T HN 0.408 nan 8.240 nan 0.000 0.466 138 A N 1.621 124.337 122.820 -0.173 0.000 1.873 138 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 138 A C 2.376 179.955 177.584 -0.008 0.000 1.186 138 A CA 1.153 53.151 52.037 -0.064 0.000 0.616 138 A CB -0.771 18.206 19.000 -0.039 0.000 0.823 138 A HN 0.546 nan 8.150 nan 0.000 0.442 139 I N -0.343 120.202 120.570 -0.042 0.000 2.179 139 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 139 I C 2.765 178.920 176.117 0.064 0.000 1.088 139 I CA 1.126 62.409 61.300 -0.028 0.000 1.357 139 I CB -0.792 37.091 38.000 -0.195 0.000 1.051 139 I HN 0.397 nan 8.210 nan 0.000 0.409 140 G N 0.702 109.578 108.800 0.127 0.000 2.491 140 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 140 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 140 G C 1.871 176.946 174.900 0.291 0.000 1.180 140 G CA 1.046 46.312 45.100 0.277 0.000 0.774 140 G HN 0.500 nan 8.290 nan 0.000 0.562 141 A N 0.223 123.272 122.820 0.382 0.000 1.873 141 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 141 A C 2.358 180.030 177.584 0.145 0.000 1.193 141 A CA 2.538 54.746 52.037 0.285 0.000 0.629 141 A CB -0.610 18.537 19.000 0.246 0.000 0.826 141 A HN 0.439 nan 8.150 nan 0.000 0.447 142 Q N -0.343 119.525 119.800 0.114 0.000 2.167 142 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 142 Q C 1.917 177.963 176.000 0.077 0.000 0.970 142 Q CA 1.914 57.768 55.803 0.084 0.000 0.855 142 Q CB -0.897 27.887 28.738 0.076 0.000 0.911 142 Q HN 0.521 nan 8.270 nan 0.000 0.438 143 G N -0.093 108.760 108.800 0.088 0.000 2.418 143 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 143 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 143 G C 1.476 176.413 174.900 0.062 0.000 1.158 143 G CA 0.888 46.036 45.100 0.080 0.000 0.771 143 G HN 0.509 nan 8.290 nan 0.000 0.545 144 A N 0.739 123.594 122.820 0.058 0.000 1.908 144 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 144 A C 2.350 179.951 177.584 0.027 0.000 1.181 144 A CA 1.290 53.345 52.037 0.029 0.000 0.627 144 A CB -0.381 18.623 19.000 0.006 0.000 0.818 144 A HN 0.367 nan 8.150 nan 0.000 0.445 145 I N -1.046 119.547 120.570 0.039 0.000 2.830 145 I HA -0.140 4.030 4.170 -0.000 0.000 0.263 145 I C 2.052 178.187 176.117 0.029 0.000 1.230 145 I CA 1.142 62.462 61.300 0.033 0.000 1.480 145 I CB -0.048 37.977 38.000 0.041 0.000 1.095 145 I HN 0.372 nan 8.210 nan 0.000 0.455 146 E N 0.082 120.301 120.200 0.033 0.000 2.474 146 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 146 E C 1.078 177.690 176.600 0.020 0.000 1.039 146 E CA 0.443 56.858 56.400 0.025 0.000 0.881 146 E CB 0.489 30.207 29.700 0.030 0.000 0.970 146 E HN 0.391 nan 8.360 nan 0.000 0.486 147 G N 0.392 109.204 108.800 0.020 0.000 2.173 147 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.142 147 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.142 147 G C -0.072 174.839 174.900 0.018 0.000 1.019 147 G CA -0.553 44.555 45.100 0.013 0.000 0.699 147 G HN 0.108 nan 8.290 nan 0.000 0.495 148 L N 1.195 122.436 121.223 0.029 0.000 2.416 148 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 148 L C 1.907 178.789 176.870 0.020 0.000 1.161 148 L CA 0.244 55.105 54.840 0.035 0.000 0.845 148 L CB 1.210 43.297 42.059 0.047 0.000 1.119 148 L HN 0.283 nan 8.230 nan 0.000 0.464 149 K N 2.820 123.232 120.400 0.020 0.000 2.137 149 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 149 K C 0.163 176.770 176.600 0.011 0.000 1.052 149 K CA 0.928 57.222 56.287 0.011 0.000 0.961 149 K CB 0.456 32.963 32.500 0.012 0.000 0.741 149 K HN 0.645 nan 8.250 nan 0.000 0.452 150 E N 0.130 120.343 120.200 0.021 0.000 2.356 150 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 150 E C -1.426 175.194 176.600 0.033 0.000 0.904 150 E CA -0.591 55.823 56.400 0.023 0.000 0.757 150 E CB 2.293 32.014 29.700 0.034 0.000 1.232 150 E HN 0.113 nan 8.360 nan 0.000 0.442 151 I N 3.096 123.682 120.570 0.027 0.000 2.493 151 I HA 0.234 4.404 4.170 -0.000 0.000 0.279 151 I C -0.677 175.488 176.117 0.081 0.000 1.045 151 I CA -0.529 60.798 61.300 0.045 0.000 1.106 151 I CB 1.489 39.495 38.000 0.010 0.000 1.216 151 I HN 0.250 nan 8.210 nan 0.000 0.459 152 K N 5.339 125.823 120.400 0.140 0.000 2.187 152 K HA 0.254 4.574 4.320 -0.000 0.000 0.242 152 K C -0.440 176.415 176.600 0.426 0.000 1.179 152 K CA -0.586 55.870 56.287 0.282 0.000 1.097 152 K CB 0.336 33.013 32.500 0.294 0.000 1.634 152 K HN 0.322 nan 8.250 nan 0.000 0.335 153 L N 2.983 124.375 121.223 0.282 0.000 2.360 153 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 153 L C -1.120 175.929 176.870 0.299 0.000 1.121 153 L CA 0.287 55.283 54.840 0.261 0.000 0.845 153 L CB -0.031 42.094 42.059 0.111 0.000 1.143 153 L HN 0.233 nan 8.230 nan 0.000 0.452 154 F N 4.646 124.591 119.950 -0.008 0.000 2.445 154 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 154 F C 0.086 175.834 175.800 -0.086 0.000 1.125 154 F CA -0.730 57.244 58.000 -0.042 0.000 0.983 154 F CB 1.155 40.140 39.000 -0.025 0.000 1.198 154 F HN 0.538 nan 8.300 nan 0.000 0.436 155 N N 2.202 120.864 118.700 -0.063 0.000 2.249 155 N HA 0.443 5.183 4.740 -0.000 0.000 0.296 155 N C -0.527 175.003 175.510 0.033 0.000 1.051 155 N CA -0.914 52.103 53.050 -0.056 0.000 0.815 155 N CB 1.992 40.403 38.487 -0.127 0.000 1.487 155 N HN 0.593 nan 8.380 nan 0.000 0.475 156 R N 1.593 122.147 120.500 0.090 0.000 2.668 156 R HA 0.392 4.732 4.340 -0.000 0.000 0.268 156 R C -0.257 176.207 176.300 0.274 0.000 1.232 156 R CA -0.498 55.693 56.100 0.152 0.000 1.166 156 R CB 0.372 30.717 30.300 0.074 0.000 1.179 156 R HN 0.302 nan 8.270 nan 0.000 0.606 157 R N 1.778 122.378 120.500 0.167 0.000 4.556 157 R HA 0.059 4.399 4.340 -0.000 0.000 0.197 157 R C -0.739 175.618 176.300 0.095 0.000 1.791 157 R CA 0.103 56.261 56.100 0.096 0.000 1.526 157 R CB -1.074 29.220 30.300 -0.009 0.000 1.410 157 R HN 0.734 nan 8.270 nan 0.000 0.826 158 D N -1.831 118.669 120.400 0.168 0.000 2.727 158 D HA 0.058 4.698 4.640 -0.000 0.000 0.264 158 D C 0.449 176.848 176.300 0.165 0.000 1.101 158 D CA -0.559 53.536 54.000 0.158 0.000 1.122 158 D CB 0.284 41.206 40.800 0.203 0.000 1.390 158 D HN -0.127 nan 8.370 nan 0.000 0.606 159 E N -0.505 119.756 120.200 0.102 0.000 2.273 159 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 159 E C 1.264 177.773 176.600 -0.150 0.000 1.002 159 E CA 1.390 57.740 56.400 -0.082 0.000 0.828 159 E CB -0.620 28.921 29.700 -0.264 0.000 0.747 159 E HN 0.406 nan 8.360 nan 0.000 0.491 160 F N -1.041 118.945 119.950 0.060 0.000 2.698 160 F HA 0.177 4.704 4.527 -0.000 0.000 0.295 160 F C 1.660 177.510 175.800 0.083 0.000 1.124 160 F CA -0.265 57.763 58.000 0.047 0.000 1.426 160 F CB -0.238 38.767 39.000 0.008 0.000 1.120 160 F HN -0.058 nan 8.300 nan 0.000 0.583 161 F N 1.906 121.949 119.950 0.155 0.000 2.091 161 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 161 F C 1.854 177.695 175.800 0.068 0.000 1.103 161 F CA 1.958 60.011 58.000 0.089 0.000 1.228 161 F CB -0.697 38.330 39.000 0.044 0.000 0.984 161 F HN -0.070 nan 8.300 nan 0.000 0.477 162 D N -0.431 120.218 120.400 0.415 0.000 2.219 162 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 162 D C 2.067 178.457 176.300 0.149 0.000 0.970 162 D CA 0.806 54.974 54.000 0.280 0.000 0.851 162 D CB 0.027 40.924 40.800 0.162 0.000 0.943 162 D HN 0.075 nan 8.370 nan 0.000 0.488 163 K N 0.453 120.923 120.400 0.117 0.000 2.148 163 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 163 K C 1.947 178.626 176.600 0.131 0.000 1.050 163 K CA 0.789 57.133 56.287 0.094 0.000 0.942 163 K CB -0.637 31.912 32.500 0.081 0.000 0.724 163 K HN 0.115 nan 8.250 nan 0.000 0.446 164 A N 1.541 124.414 122.820 0.088 0.000 1.877 164 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 164 A C 2.354 179.970 177.584 0.052 0.000 1.186 164 A CA 1.260 53.335 52.037 0.064 0.000 0.620 164 A CB -0.688 18.194 19.000 -0.198 0.000 0.822 164 A HN 0.173 nan 8.150 nan 0.000 0.443 165 L N -0.802 120.424 121.223 0.005 0.000 1.970 165 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 165 L C 3.164 180.066 176.870 0.054 0.000 1.071 165 L CA 1.355 56.214 54.840 0.032 0.000 0.751 165 L CB -0.719 41.408 42.059 0.114 0.000 0.889 165 L HN 0.453 nan 8.230 nan 0.000 0.432 166 A N -0.289 122.586 122.820 0.091 0.000 1.940 166 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 166 A C 2.160 179.824 177.584 0.133 0.000 1.176 166 A CA 1.771 53.863 52.037 0.092 0.000 0.631 166 A CB -0.831 18.223 19.000 0.090 0.000 0.814 166 A HN 0.427 nan 8.150 nan 0.000 0.446 167 F N 1.160 121.108 119.950 -0.004 0.000 2.051 167 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 167 F C 2.548 178.343 175.800 -0.010 0.000 1.122 167 F CA 1.081 59.078 58.000 -0.005 0.000 1.201 167 F CB -1.035 37.960 39.000 -0.008 0.000 0.978 167 F HN 0.251 nan 8.300 nan 0.000 0.472 168 A N 0.340 123.032 122.820 -0.213 0.000 1.917 168 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 168 A C 2.158 179.631 177.584 -0.185 0.000 1.182 168 A CA 2.071 53.925 52.037 -0.305 0.000 0.633 168 A CB -1.032 17.869 19.000 -0.165 0.000 0.819 168 A HN 0.671 nan 8.150 nan 0.000 0.448 169 Q N -0.847 118.907 119.800 -0.077 0.000 2.002 169 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 169 Q C 2.431 178.407 176.000 -0.041 0.000 0.988 169 Q CA 1.917 57.698 55.803 -0.037 0.000 0.843 169 Q CB -0.245 28.497 28.738 0.006 0.000 0.908 169 Q HN 0.654 nan 8.270 nan 0.000 0.420 170 R N -0.043 120.446 120.500 -0.019 0.000 2.073 170 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 170 R C 2.394 178.669 176.300 -0.041 0.000 1.134 170 R CA 1.582 57.682 56.100 -0.001 0.000 0.952 170 R CB -0.496 29.844 30.300 0.067 0.000 0.850 170 R HN 0.121 nan 8.270 nan 0.000 0.433 171 V N 1.797 121.636 119.914 -0.126 0.000 2.332 171 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 171 V C 1.797 177.831 176.094 -0.100 0.000 1.055 171 V CA 1.802 64.014 62.300 -0.147 0.000 1.038 171 V CB -0.609 31.022 31.823 -0.320 0.000 0.651 171 V HN 0.355 nan 8.190 nan 0.000 0.450 172 N N 0.416 119.054 118.700 -0.103 0.000 2.142 172 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 172 N C 1.861 177.347 175.510 -0.040 0.000 1.023 172 N CA 1.510 54.520 53.050 -0.067 0.000 0.852 172 N CB -0.230 38.218 38.487 -0.064 0.000 0.998 172 N HN 0.640 nan 8.380 nan 0.000 0.424 173 E N 0.290 120.470 120.200 -0.033 0.000 2.204 173 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 173 E C 0.657 177.250 176.600 -0.012 0.000 0.989 173 E CA 0.673 57.062 56.400 -0.017 0.000 0.824 173 E CB 0.070 29.764 29.700 -0.010 0.000 0.756 173 E HN 0.400 nan 8.360 nan 0.000 0.477 174 N N -0.225 118.467 118.700 -0.014 0.000 2.143 174 N HA 0.065 4.805 4.740 -0.000 0.000 0.222 174 N C -0.225 175.281 175.510 -0.007 0.000 1.264 174 N CA 0.246 53.292 53.050 -0.006 0.000 0.897 174 N CB 1.449 39.938 38.487 0.003 0.000 1.092 174 N HN -0.043 nan 8.380 nan 0.000 0.516 175 T N -0.489 114.055 114.554 -0.017 0.000 2.905 175 T HA 0.277 4.627 4.350 -0.000 0.000 0.283 175 T C 0.360 175.050 174.700 -0.017 0.000 1.031 175 T CA -0.419 61.672 62.100 -0.016 0.000 1.002 175 T CB 2.018 70.872 68.868 -0.024 0.000 1.200 175 T HN -0.233 nan 8.240 nan 0.000 0.560 176 D N -0.162 120.230 120.400 -0.013 0.000 2.354 176 D HA 0.097 4.737 4.640 -0.000 0.000 0.209 176 D C 0.687 176.977 176.300 -0.017 0.000 1.015 176 D CA 0.019 54.012 54.000 -0.012 0.000 0.867 176 D CB 0.061 40.857 40.800 -0.007 0.000 0.933 176 D HN 0.443 nan 8.370 nan 0.000 0.520 177 C N 1.206 120.492 119.300 -0.023 0.000 2.601 177 C HA 0.398 4.858 4.460 -0.000 0.000 0.409 177 C C 0.259 175.222 174.990 -0.046 0.000 1.293 177 C CA -0.501 58.499 59.018 -0.029 0.000 2.101 177 C CB 0.075 27.796 27.740 -0.031 0.000 2.639 177 C HN -0.080 nan 8.230 nan 0.000 0.592 178 V N 7.033 126.925 119.914 -0.037 0.000 2.370 178 V HA 0.487 4.607 4.120 -0.000 0.000 0.283 178 V C 0.000 176.063 176.094 -0.051 0.000 1.023 178 V CA -0.299 61.976 62.300 -0.041 0.000 0.857 178 V CB 1.253 33.064 31.823 -0.020 0.000 0.985 178 V HN 0.764 nan 8.190 nan 0.000 0.443 179 V N 4.075 123.938 119.914 -0.085 0.000 2.555 179 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 179 V C 0.159 176.208 176.094 -0.076 0.000 1.038 179 V CA -0.379 61.860 62.300 -0.101 0.000 0.887 179 V CB 2.325 34.013 31.823 -0.224 0.000 0.991 179 V HN 1.008 nan 8.190 nan 0.000 0.434 180 T N 1.722 116.250 114.554 -0.042 0.000 2.841 180 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 180 T C -0.915 173.730 174.700 -0.091 0.000 0.991 180 T CA -0.600 61.471 62.100 -0.048 0.000 0.966 180 T CB 1.511 70.376 68.868 -0.006 0.000 0.962 180 T HN 0.309 nan 8.240 nan 0.000 0.438 181 V N 3.905 123.724 119.914 -0.159 0.000 2.427 181 V HA 0.699 4.819 4.120 -0.000 0.000 0.286 181 V C 0.281 176.161 176.094 -0.356 0.000 1.034 181 V CA -0.430 61.697 62.300 -0.288 0.000 0.893 181 V CB 1.478 33.067 31.823 -0.391 0.000 0.982 181 V HN 1.154 nan 8.190 nan 0.000 0.452 182 T N 2.977 117.173 114.554 -0.597 0.000 2.993 182 T HA 0.264 4.614 4.350 -0.000 0.000 0.312 182 T C -0.792 173.562 174.700 -0.577 0.000 1.115 182 T CA -0.602 61.102 62.100 -0.661 0.000 1.027 182 T CB 1.639 69.805 68.868 -1.171 0.000 1.116 182 T HN 0.753 nan 8.240 nan 0.000 0.464 183 D N 1.389 121.692 120.400 -0.162 0.000 2.488 183 D HA 0.068 4.708 4.640 -0.000 0.000 0.238 183 D C 0.791 177.083 176.300 -0.014 0.000 1.138 183 D CA 0.031 54.030 54.000 -0.002 0.000 0.873 183 D CB 0.635 41.479 40.800 0.073 0.000 1.183 183 D HN 0.245 nan 8.370 nan 0.000 0.458 184 L N 3.074 124.308 121.223 0.018 0.000 2.660 184 L HA 0.263 4.603 4.340 -0.000 0.000 0.238 184 L C 1.132 177.963 176.870 -0.066 0.000 1.161 184 L CA 0.474 55.300 54.840 -0.024 0.000 0.937 184 L CB -0.260 41.749 42.059 -0.083 0.000 1.122 184 L HN 0.512 nan 8.230 nan 0.000 0.435 185 A N -2.017 120.801 122.820 -0.003 0.000 2.431 185 A HA 0.143 4.463 4.320 -0.000 0.000 0.239 185 A C 1.066 178.672 177.584 0.038 0.000 1.230 185 A CA -0.085 51.954 52.037 0.003 0.000 0.928 185 A CB -0.103 18.903 19.000 0.010 0.000 1.006 185 A HN 0.300 nan 8.150 nan 0.000 0.520 186 D N 0.977 121.421 120.400 0.072 0.000 2.934 186 D HA 0.069 4.709 4.640 -0.000 0.000 0.237 186 D C 0.758 177.172 176.300 0.190 0.000 1.158 186 D CA 0.012 54.085 54.000 0.121 0.000 0.971 186 D CB -0.252 40.630 40.800 0.137 0.000 1.123 186 D HN 0.460 nan 8.370 nan 0.000 0.467 187 Q N -0.248 119.640 119.800 0.147 0.000 2.595 187 Q HA -0.219 4.121 4.340 -0.000 0.000 0.219 187 Q C 1.088 177.237 176.000 0.247 0.000 0.984 187 Q CA 1.084 57.012 55.803 0.209 0.000 0.910 187 Q CB 0.327 29.145 28.738 0.133 0.000 0.956 187 Q HN 0.477 nan 8.270 nan 0.000 0.533 188 Q N -1.022 118.904 119.800 0.210 0.000 2.525 188 Q HA 0.143 4.483 4.340 -0.000 0.000 0.203 188 Q C 1.976 178.085 176.000 0.182 0.000 0.947 188 Q CA 0.938 56.836 55.803 0.158 0.000 0.881 188 Q CB -0.566 28.235 28.738 0.104 0.000 1.049 188 Q HN 0.291 nan 8.270 nan 0.000 0.600 189 A N 0.711 123.660 122.820 0.215 0.000 2.194 189 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 189 A C 1.706 179.512 177.584 0.371 0.000 1.162 189 A CA 1.213 53.397 52.037 0.245 0.000 0.674 189 A CB -0.610 18.532 19.000 0.237 0.000 0.789 189 A HN 0.331 nan 8.150 nan 0.000 0.470 190 F N 0.172 120.236 119.950 0.190 0.000 2.164 190 F HA 0.286 4.813 4.527 0.000 0.000 0.287 190 F C 2.417 178.151 175.800 -0.111 0.000 1.086 190 F CA 0.707 58.689 58.000 -0.030 0.000 1.249 190 F CB -0.837 38.174 39.000 0.019 0.000 1.059 190 F HN 0.182 nan 8.300 nan 0.000 0.490 191 A N 0.216 122.926 122.820 -0.183 0.000 1.927 191 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 191 A C 2.081 179.521 177.584 -0.240 0.000 1.185 191 A CA 2.339 54.196 52.037 -0.300 0.000 0.639 191 A CB -1.098 17.859 19.000 -0.071 0.000 0.820 191 A HN 0.589 nan 8.150 nan 0.000 0.451 192 E N -0.945 119.188 120.200 -0.112 0.000 2.285 192 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 192 E C 2.135 178.678 176.600 -0.094 0.000 0.997 192 E CA 0.687 57.041 56.400 -0.077 0.000 0.845 192 E CB -0.169 29.526 29.700 -0.008 0.000 0.782 192 E HN 0.625 nan 8.360 nan 0.000 0.491 193 A N 0.502 123.244 122.820 -0.130 0.000 1.872 193 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 193 A C 2.051 179.508 177.584 -0.212 0.000 1.187 193 A CA 0.750 52.709 52.037 -0.130 0.000 0.614 193 A CB -0.550 18.327 19.000 -0.205 0.000 0.826 193 A HN 0.230 nan 8.150 nan 0.000 0.442 194 L N -0.680 120.314 121.223 -0.383 0.000 2.261 194 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 194 L C 2.870 179.681 176.870 -0.099 0.000 1.114 194 L CA 0.871 55.527 54.840 -0.307 0.000 0.777 194 L CB -0.310 41.459 42.059 -0.484 0.000 0.910 194 L HN 0.492 nan 8.230 nan 0.000 0.440 195 A N -0.726 122.008 122.820 -0.143 0.000 2.016 195 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 195 A C 2.357 179.857 177.584 -0.140 0.000 1.162 195 A CA 1.290 53.216 52.037 -0.184 0.000 0.662 195 A CB -0.273 18.620 19.000 -0.178 0.000 0.812 195 A HN 0.489 nan 8.150 nan 0.000 0.450 196 S N -0.530 115.131 115.700 -0.066 0.000 2.528 196 S HA 0.509 4.979 4.470 -0.000 0.000 0.219 196 S C 0.902 175.516 174.600 0.025 0.000 0.985 196 S CA 0.286 58.472 58.200 -0.024 0.000 0.914 196 S CB -0.393 62.801 63.200 -0.009 0.000 0.776 196 S HN 0.742 nan 8.310 nan 0.000 0.526 197 A N 1.444 124.294 122.820 0.049 0.000 2.302 197 A HA 0.511 4.831 4.320 -0.000 0.000 0.285 197 A C 0.540 178.209 177.584 0.140 0.000 1.105 197 A CA -0.510 51.573 52.037 0.077 0.000 0.816 197 A CB 0.493 19.507 19.000 0.022 0.000 1.067 197 A HN 0.246 nan 8.150 nan 0.000 0.489 198 D N 0.061 120.536 120.400 0.126 0.000 2.379 198 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 198 D C 0.293 176.639 176.300 0.076 0.000 1.006 198 D CA 0.978 55.089 54.000 0.184 0.000 0.893 198 D CB 0.466 41.451 40.800 0.308 0.000 1.019 198 D HN 0.580 nan 8.370 nan 0.000 0.503 199 I N -0.163 120.418 120.570 0.017 0.000 2.769 199 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 199 I C -2.119 173.956 176.117 -0.071 0.000 1.128 199 I CA -1.036 60.197 61.300 -0.111 0.000 1.031 199 I CB 2.697 40.590 38.000 -0.180 0.000 1.235 199 I HN -0.293 nan 8.210 nan 0.000 0.423 200 L N 5.970 127.137 121.223 -0.095 0.000 2.376 200 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 200 L C -1.154 175.695 176.870 -0.035 0.000 0.987 200 L CA 0.283 55.087 54.840 -0.060 0.000 0.828 200 L CB 1.948 43.961 42.059 -0.077 0.000 1.249 200 L HN 0.715 nan 8.230 nan 0.000 0.409 201 T N 3.820 118.370 114.554 -0.007 0.000 2.815 201 T HA 0.330 4.680 4.350 -0.000 0.000 0.289 201 T C -0.631 174.061 174.700 -0.014 0.000 1.000 201 T CA -0.341 61.761 62.100 0.004 0.000 0.958 201 T CB 0.688 69.554 68.868 -0.003 0.000 0.944 201 T HN 0.576 nan 8.240 nan 0.000 0.442 202 N N 2.211 120.903 118.700 -0.013 0.000 2.437 202 N HA 0.414 5.154 4.740 -0.000 0.000 0.243 202 N C 0.736 176.211 175.510 -0.059 0.000 1.041 202 N CA -0.384 52.649 53.050 -0.029 0.000 0.940 202 N CB 0.642 39.115 38.487 -0.022 0.000 1.133 202 N HN 0.769 nan 8.380 nan 0.000 0.506 203 G N 1.817 110.568 108.800 -0.082 0.000 3.899 203 G HA2 0.079 4.039 3.960 -0.000 0.000 0.293 203 G HA3 0.079 4.039 3.960 -0.000 0.000 0.293 203 G C 0.170 174.996 174.900 -0.124 0.000 1.054 203 G CA -0.181 44.852 45.100 -0.111 0.000 0.846 203 G HN 0.614 nan 8.290 nan 0.000 0.525 204 T N -2.947 111.541 114.554 -0.110 0.000 2.944 204 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 204 T C 1.068 175.700 174.700 -0.113 0.000 1.010 204 T CA -0.705 61.317 62.100 -0.130 0.000 1.025 204 T CB 2.034 70.834 68.868 -0.114 0.000 1.079 204 T HN -0.012 nan 8.240 nan 0.000 0.516 205 K N 0.631 120.960 120.400 -0.118 0.000 2.439 205 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 205 K C 0.411 176.962 176.600 -0.082 0.000 1.041 205 K CA 0.210 56.437 56.287 -0.099 0.000 0.970 205 K CB -0.325 32.120 32.500 -0.090 0.000 0.773 205 K HN 0.455 nan 8.250 nan 0.000 0.479 206 V N 1.942 121.810 119.914 -0.076 0.000 2.458 206 V HA 0.207 4.327 4.120 -0.000 0.000 0.287 206 V C 0.883 176.944 176.094 -0.055 0.000 1.009 206 V CA 0.551 62.816 62.300 -0.059 0.000 1.091 206 V CB -0.347 31.444 31.823 -0.054 0.000 0.960 206 V HN 0.638 nan 8.190 nan 0.000 0.476 210 P HA -0.084 nan 4.420 nan 0.000 0.215 210 P C 0.530 177.824 177.300 -0.010 0.000 1.157 210 P CA 0.848 63.944 63.100 -0.006 0.000 0.868 210 P CB 0.201 31.899 31.700 -0.003 0.000 0.788 211 L N 1.171 122.384 121.223 -0.016 0.000 3.499 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.265 211 L C 1.658 178.515 176.870 -0.021 0.000 1.324 211 L CA 0.772 55.601 54.840 -0.018 0.000 1.067 211 L CB -1.670 40.375 42.059 -0.024 0.000 1.487 211 L HN 0.220 nan 8.230 nan 0.000 0.415 212 E N 1.060 121.250 120.200 -0.017 0.000 2.461 212 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 212 E C -0.136 176.456 176.600 -0.013 0.000 1.129 212 E CA 0.128 56.518 56.400 -0.017 0.000 0.902 212 E CB 0.079 29.773 29.700 -0.009 0.000 0.963 212 E HN 0.608 nan 8.360 nan 0.000 0.503 213 N N 1.220 119.912 118.700 -0.013 0.000 2.628 213 N HA 0.140 4.880 4.740 -0.000 0.000 0.299 213 N C -1.256 174.247 175.510 -0.011 0.000 1.834 213 N CA -0.142 52.902 53.050 -0.010 0.000 0.871 213 N CB 1.054 39.537 38.487 -0.006 0.000 1.377 213 N HN 0.078 nan 8.380 nan 0.000 0.493 214 E N 0.813 121.004 120.200 -0.014 0.000 2.343 214 E HA 0.253 4.603 4.350 -0.000 0.000 0.286 214 E C -1.694 174.897 176.600 -0.016 0.000 0.915 214 E CA -0.258 56.134 56.400 -0.014 0.000 0.784 214 E CB 2.050 31.741 29.700 -0.016 0.000 1.251 214 E HN 0.112 nan 8.360 nan 0.000 0.407 215 S N 3.349 119.044 115.700 -0.009 0.000 2.568 215 S HA 0.375 4.845 4.470 -0.000 0.000 0.302 215 S C 0.049 174.649 174.600 0.001 0.000 1.082 215 S CA -0.553 57.645 58.200 -0.005 0.000 1.009 215 S CB 1.042 64.244 63.200 0.003 0.000 1.069 215 S HN 0.472 nan 8.310 nan 0.000 0.500 216 L N 3.711 124.936 121.223 0.004 0.000 2.645 216 L HA 0.384 4.724 4.340 -0.000 0.000 0.235 216 L C -0.261 176.648 176.870 0.066 0.000 1.150 216 L CA 0.577 55.413 54.840 -0.007 0.000 0.911 216 L CB 0.105 42.139 42.059 -0.043 0.000 1.077 216 L HN 0.531 nan 8.230 nan 0.000 0.438 217 V N -0.697 119.279 119.914 0.104 0.000 2.340 217 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 217 V C 1.092 177.246 176.094 0.100 0.000 1.017 217 V CA -0.738 61.668 62.300 0.176 0.000 0.820 217 V CB 1.034 32.949 31.823 0.152 0.000 1.028 217 V HN 0.237 nan 8.190 nan 0.000 0.436 218 N N 2.469 121.232 118.700 0.105 0.000 2.055 218 N HA -0.217 4.523 4.740 -0.000 0.000 0.200 218 N C 0.665 176.202 175.510 0.045 0.000 1.037 218 N CA 2.230 55.319 53.050 0.065 0.000 0.881 218 N CB 0.092 38.623 38.487 0.074 0.000 1.075 218 N HN 0.784 nan 8.380 nan 0.000 0.470 219 D N -1.629 118.799 120.400 0.047 0.000 2.340 219 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 219 D C 0.670 176.979 176.300 0.015 0.000 1.080 219 D CA -0.258 53.757 54.000 0.025 0.000 0.971 219 D CB 1.152 41.964 40.800 0.021 0.000 1.137 219 D HN 0.044 nan 8.370 nan 0.000 0.475 220 I N 0.328 120.902 120.570 0.005 0.000 3.462 220 I HA -0.054 4.116 4.170 -0.000 0.000 0.290 220 I C 1.510 177.623 176.117 -0.006 0.000 1.236 220 I CA 0.226 61.524 61.300 -0.003 0.000 1.418 220 I CB 0.258 38.255 38.000 -0.005 0.000 1.102 220 I HN 0.263 nan 8.210 nan 0.000 0.441 221 S N 0.815 116.513 115.700 -0.004 0.000 2.603 221 S HA 0.106 4.576 4.470 -0.000 0.000 0.229 221 S C 1.729 176.321 174.600 -0.013 0.000 0.972 221 S CA 0.556 58.753 58.200 -0.005 0.000 0.935 221 S CB -0.071 63.127 63.200 -0.004 0.000 0.769 221 S HN 0.373 nan 8.310 nan 0.000 0.536 222 L N 0.577 121.785 121.223 -0.025 0.000 2.492 222 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 222 L C 0.483 177.321 176.870 -0.054 0.000 1.132 222 L CA 0.447 55.249 54.840 -0.064 0.000 0.850 222 L CB -0.042 41.961 42.059 -0.093 0.000 0.966 222 L HN 0.253 nan 8.230 nan 0.000 0.454 223 L N -0.744 120.468 121.223 -0.018 0.000 2.431 223 L HA 0.342 4.682 4.340 -0.000 0.000 0.260 223 L C -0.208 176.718 176.870 0.093 0.000 1.098 223 L CA -0.710 54.130 54.840 -0.001 0.000 0.800 223 L CB 1.121 43.149 42.059 -0.051 0.000 1.210 223 L HN 0.127 nan 8.230 nan 0.000 0.465 224 H N -1.240 117.793 119.070 -0.062 0.000 2.980 224 H HA 0.303 4.859 4.556 -0.000 0.000 0.367 224 H C -2.695 172.613 175.328 -0.034 0.000 1.206 224 H CA -2.282 53.740 56.048 -0.044 0.000 1.126 224 H CB 1.217 30.953 29.762 -0.043 0.000 1.838 224 H HN 0.242 nan 8.280 nan 0.000 0.552 225 P HA -0.154 nan 4.420 nan 0.000 0.215 225 P C 1.388 178.655 177.300 -0.056 0.000 1.157 225 P CA 2.206 65.295 63.100 -0.018 0.000 0.874 225 P CB -0.511 31.202 31.700 0.022 0.000 0.790 226 G N -0.595 108.201 108.800 -0.007 0.000 2.776 226 G HA2 0.032 3.992 3.960 -0.000 0.000 0.209 226 G HA3 0.032 3.992 3.960 -0.000 0.000 0.209 226 G C 0.574 175.415 174.900 -0.098 0.000 1.145 226 G CA -0.205 44.894 45.100 -0.002 0.000 0.791 226 G HN 0.224 nan 8.290 nan 0.000 0.530 227 L N 0.493 121.513 121.223 -0.339 0.000 2.417 227 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 227 L C -0.366 176.363 176.870 -0.235 0.000 1.158 227 L CA -0.877 53.731 54.840 -0.387 0.000 0.819 227 L CB 1.413 43.063 42.059 -0.680 0.000 1.112 227 L HN -0.013 nan 8.230 nan 0.000 0.458 228 L N 5.329 126.403 121.223 -0.249 0.000 2.287 228 L HA 0.618 4.958 4.340 -0.000 0.000 0.287 228 L C -1.088 175.632 176.870 -0.250 0.000 1.022 228 L CA -0.128 54.526 54.840 -0.310 0.000 0.814 228 L CB 1.530 43.207 42.059 -0.637 0.000 1.217 228 L HN 0.374 nan 8.230 nan 0.000 0.420 229 V N 3.682 123.483 119.914 -0.189 0.000 2.487 229 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 229 V C -0.017 176.016 176.094 -0.102 0.000 1.028 229 V CA -0.314 61.908 62.300 -0.129 0.000 0.860 229 V CB 1.967 33.727 31.823 -0.104 0.000 0.991 229 V HN 0.884 nan 8.190 nan 0.000 0.427 230 T N 0.927 115.451 114.554 -0.049 0.000 2.863 230 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 230 T C -0.821 173.921 174.700 0.069 0.000 1.009 230 T CA -0.726 61.379 62.100 0.008 0.000 0.989 230 T CB 2.300 71.216 68.868 0.080 0.000 1.004 230 T HN 0.564 nan 8.240 nan 0.000 0.455 231 E N 0.857 121.100 120.200 0.071 0.000 2.212 231 E HA 0.539 4.889 4.350 -0.000 0.000 0.268 231 E C -0.177 176.493 176.600 0.116 0.000 0.902 231 E CA -0.845 55.589 56.400 0.056 0.000 0.779 231 E CB 1.293 30.991 29.700 -0.003 0.000 1.172 231 E HN 0.748 nan 8.360 nan 0.000 0.409 232 C N 2.704 122.046 119.300 0.069 0.000 2.551 232 C HA 0.249 4.709 4.460 -0.000 0.000 0.277 232 C C 0.213 175.226 174.990 0.039 0.000 1.349 232 C CA -0.313 58.754 59.018 0.081 0.000 1.750 232 C CB 0.018 27.759 27.740 0.002 0.000 2.058 232 C HN 0.481 nan 8.230 nan 0.000 0.518 233 V N 2.281 122.173 119.914 -0.036 0.000 2.521 233 V HA 0.023 4.143 4.120 -0.000 0.000 0.286 233 V C 0.425 176.457 176.094 -0.102 0.000 1.034 233 V CA 0.370 62.592 62.300 -0.130 0.000 1.045 233 V CB -0.111 31.637 31.823 -0.125 0.000 0.974 233 V HN 0.596 nan 8.190 nan 0.000 0.480 234 Y N 1.947 122.195 120.300 -0.087 0.000 2.557 234 Y HA 0.531 5.081 4.550 -0.000 0.000 0.247 234 Y C 0.341 176.153 175.900 -0.148 0.000 1.164 234 Y CA -1.329 56.631 58.100 -0.234 0.000 1.218 234 Y CB -0.019 38.379 38.460 -0.102 0.000 1.210 234 Y HN 0.531 nan 8.280 nan 0.000 0.529 235 N N 3.312 121.897 118.700 -0.192 0.000 2.576 235 N HA 0.362 5.102 4.740 -0.000 0.000 0.269 235 N C -2.735 172.737 175.510 -0.064 0.000 1.058 235 N CA -1.879 51.137 53.050 -0.058 0.000 0.860 235 N CB 1.859 40.295 38.487 -0.085 0.000 1.249 235 N HN 0.040 nan 8.380 nan 0.000 0.525 236 P HA 0.096 nan 4.420 nan 0.000 0.329 236 P C -0.131 177.159 177.300 -0.016 0.000 1.319 236 P CA -0.118 62.995 63.100 0.023 0.000 0.742 236 P CB 0.844 32.570 31.700 0.042 0.000 1.564 240 K N -0.404 119.980 120.400 -0.027 0.000 2.063 240 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 240 K C 2.067 178.654 176.600 -0.023 0.000 1.048 240 K CA 1.723 57.997 56.287 -0.021 0.000 0.928 240 K CB -0.358 32.132 32.500 -0.016 0.000 0.713 240 K HN 0.471 nan 8.250 nan 0.000 0.442 241 L N 1.465 122.674 121.223 -0.024 0.000 2.079 241 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 241 L C 1.874 178.724 176.870 -0.034 0.000 1.081 241 L CA 1.533 56.360 54.840 -0.023 0.000 0.752 241 L CB -0.223 41.824 42.059 -0.020 0.000 0.896 241 L HN 0.238 nan 8.230 nan 0.000 0.433 242 L N -1.426 119.772 121.223 -0.042 0.000 2.217 242 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 242 L C 2.526 179.365 176.870 -0.052 0.000 1.107 242 L CA 0.839 55.646 54.840 -0.054 0.000 0.783 242 L CB -0.388 41.631 42.059 -0.067 0.000 0.919 242 L HN 0.417 nan 8.230 nan 0.000 0.442 243 Q N -0.274 119.501 119.800 -0.042 0.000 2.046 243 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 243 Q C 2.185 178.166 176.000 -0.032 0.000 0.975 243 Q CA 1.380 57.162 55.803 -0.036 0.000 0.836 243 Q CB 0.008 28.730 28.738 -0.027 0.000 0.896 243 Q HN 0.545 nan 8.270 nan 0.000 0.428 244 Q N -0.347 119.436 119.800 -0.028 0.000 2.291 244 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 244 Q C 1.829 177.808 176.000 -0.034 0.000 0.976 244 Q CA 1.053 56.842 55.803 -0.024 0.000 0.875 244 Q CB -0.039 28.689 28.738 -0.017 0.000 0.927 244 Q HN 0.315 nan 8.270 nan 0.000 0.450 245 A N 0.912 123.706 122.820 -0.044 0.000 1.843 245 A HA -0.144 4.176 4.320 -0.000 0.000 0.213 245 A C 1.986 179.537 177.584 -0.055 0.000 1.202 245 A CA 0.718 52.721 52.037 -0.058 0.000 0.607 245 A CB -0.351 18.608 19.000 -0.069 0.000 0.847 245 A HN 0.180 nan 8.150 nan 0.000 0.445 246 Q N -0.559 119.209 119.800 -0.052 0.000 2.389 246 Q HA -0.275 4.065 4.340 -0.000 0.000 0.213 246 Q C 2.023 178.001 176.000 -0.037 0.000 0.989 246 Q CA 1.800 57.575 55.803 -0.047 0.000 0.891 246 Q CB -0.185 28.524 28.738 -0.048 0.000 0.923 246 Q HN 0.746 nan 8.270 nan 0.000 0.455 247 Q N 0.288 120.068 119.800 -0.034 0.000 1.890 247 Q HA -0.034 4.306 4.340 -0.000 0.000 0.208 247 Q C 1.777 177.763 176.000 -0.025 0.000 0.982 247 Q CA 1.785 57.572 55.803 -0.026 0.000 0.856 247 Q CB -0.574 28.150 28.738 -0.022 0.000 0.915 247 Q HN 0.365 nan 8.270 nan 0.000 0.427 248 A N -0.573 122.230 122.820 -0.027 0.000 2.285 248 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 248 A C 1.350 178.918 177.584 -0.027 0.000 1.188 248 A CA 1.356 53.379 52.037 -0.024 0.000 0.707 248 A CB -1.287 17.697 19.000 -0.028 0.000 0.771 248 A HN 0.805 nan 8.150 nan 0.000 0.488 249 G N -2.542 106.239 108.800 -0.033 0.000 2.137 249 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.237 249 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.237 249 G C 0.208 175.081 174.900 -0.045 0.000 1.002 249 G CA -0.009 45.072 45.100 -0.031 0.000 0.702 249 G HN 0.692 nan 8.290 nan 0.000 0.515 250 C N 0.459 119.720 119.300 -0.065 0.000 2.657 250 C HA 0.485 4.945 4.460 -0.000 0.000 0.404 250 C C 1.245 176.186 174.990 -0.081 0.000 1.291 250 C CA -0.345 58.618 59.018 -0.092 0.000 2.218 250 C CB 0.645 28.313 27.740 -0.120 0.000 2.687 250 C HN 0.529 nan 8.230 nan 0.000 0.634 251 K N 1.272 121.619 120.400 -0.089 0.000 2.298 251 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 251 K C 0.094 176.630 176.600 -0.106 0.000 1.032 251 K CA 0.376 56.615 56.287 -0.079 0.000 0.958 251 K CB 0.642 33.103 32.500 -0.064 0.000 0.978 251 K HN 0.709 nan 8.250 nan 0.000 0.472 252 T N 2.811 117.311 114.554 -0.090 0.000 2.908 252 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 252 T C -0.517 174.128 174.700 -0.092 0.000 1.034 252 T CA -0.634 61.408 62.100 -0.096 0.000 1.010 252 T CB 0.900 69.717 68.868 -0.085 0.000 1.068 252 T HN 0.362 nan 8.240 nan 0.000 0.481 253 I N 2.898 123.411 120.570 -0.095 0.000 2.586 253 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 253 I C -0.818 175.259 176.117 -0.066 0.000 1.147 253 I CA -0.961 60.288 61.300 -0.085 0.000 1.047 253 I CB 2.090 40.009 38.000 -0.135 0.000 1.244 253 I HN 0.702 nan 8.210 nan 0.000 0.429 254 D N 4.476 124.850 120.400 -0.043 0.000 2.451 254 D HA 0.237 4.877 4.640 -0.000 0.000 0.259 254 D C 1.305 177.601 176.300 -0.007 0.000 1.201 254 D CA -0.388 53.590 54.000 -0.037 0.000 1.028 254 D CB 0.766 41.540 40.800 -0.044 0.000 1.095 254 D HN 0.512 nan 8.370 nan 0.000 0.539 255 G N -1.144 107.637 108.800 -0.031 0.000 2.422 255 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 255 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 255 G C 0.944 175.898 174.900 0.089 0.000 1.146 255 G CA 0.478 45.613 45.100 0.059 0.000 0.769 255 G HN 0.444 nan 8.290 nan 0.000 0.547 256 Y N 1.696 121.930 120.300 -0.109 0.000 2.569 256 Y HA 0.129 4.679 4.550 -0.000 0.000 0.293 256 Y C 2.172 177.976 175.900 -0.159 0.000 1.144 256 Y CA -0.624 57.258 58.100 -0.364 0.000 1.321 256 Y CB -1.062 37.054 38.460 -0.573 0.000 0.982 256 Y HN 0.138 nan 8.280 nan 0.000 0.558 260 L N -1.234 119.947 121.223 -0.071 0.000 2.044 260 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 260 L C 1.978 178.690 176.870 -0.263 0.000 1.075 260 L CA 2.167 56.927 54.840 -0.133 0.000 0.747 260 L CB -0.423 41.540 42.059 -0.159 0.000 0.903 260 L HN 0.382 nan 8.230 nan 0.000 0.435 261 W N -0.057 121.206 121.300 -0.062 0.000 2.402 261 W HA -0.175 4.485 4.660 0.000 0.000 0.286 261 W C 2.846 179.270 176.519 -0.159 0.000 1.221 261 W CA 0.654 57.941 57.345 -0.097 0.000 1.257 261 W CB -0.093 29.340 29.460 -0.046 0.000 1.120 261 W HN 0.203 nan 8.180 nan 0.000 0.551 262 Q N 0.650 120.497 119.800 0.079 0.000 2.050 262 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 262 Q C 2.246 178.159 176.000 -0.145 0.000 0.980 262 Q CA 2.297 58.101 55.803 0.003 0.000 0.840 262 Q CB -1.095 27.663 28.738 0.033 0.000 0.898 262 Q HN 0.318 nan 8.270 nan 0.000 0.424 263 G N 0.311 108.955 108.800 -0.260 0.000 2.422 263 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 263 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 263 G C 1.542 175.930 174.900 -0.854 0.000 1.140 263 G CA 1.090 45.925 45.100 -0.443 0.000 0.775 263 G HN 0.538 nan 8.290 nan 0.000 0.545 264 A N 0.749 122.938 122.820 -1.052 0.000 1.898 264 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 264 A C 2.125 179.525 177.584 -0.306 0.000 1.181 264 A CA 1.994 53.427 52.037 -1.007 0.000 0.620 264 A CB -0.341 18.365 19.000 -0.490 0.000 0.819 264 A HN 0.355 nan 8.150 nan 0.000 0.442 265 E N -0.079 120.002 120.200 -0.197 0.000 2.085 265 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 265 E C 2.325 178.730 176.600 -0.325 0.000 0.994 265 E CA 1.753 58.058 56.400 -0.158 0.000 0.801 265 E CB -0.161 29.474 29.700 -0.108 0.000 0.743 265 E HN 0.744 nan 8.360 nan 0.000 0.453 266 Q N -0.744 118.795 119.800 -0.435 0.000 2.046 266 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 266 Q C 2.087 177.632 176.000 -0.760 0.000 0.975 266 Q CA 1.244 56.521 55.803 -0.877 0.000 0.836 266 Q CB -0.316 27.906 28.738 -0.860 0.000 0.896 266 Q HN 0.287 nan 8.270 nan 0.000 0.428 267 F N 1.870 121.589 119.950 -0.386 0.000 2.027 267 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 267 F C 2.334 178.075 175.800 -0.098 0.000 1.129 267 F CA 2.156 60.119 58.000 -0.061 0.000 1.195 267 F CB -0.541 38.486 39.000 0.046 0.000 0.960 267 F HN -0.033 nan 8.300 nan 0.000 0.485 268 T N 1.478 116.140 114.554 0.179 0.000 2.803 268 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 268 T C 2.135 176.757 174.700 -0.131 0.000 1.052 268 T CA 1.532 63.680 62.100 0.081 0.000 1.136 268 T CB -0.499 68.436 68.868 0.112 0.000 0.864 268 T HN 0.236 nan 8.240 nan 0.000 0.467 269 L N -0.708 120.323 121.223 -0.321 0.000 2.017 269 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 269 L C 2.643 179.313 176.870 -0.334 0.000 1.073 269 L CA 1.352 55.924 54.840 -0.447 0.000 0.745 269 L CB -0.360 41.231 42.059 -0.780 0.000 0.894 269 L HN 0.402 nan 8.230 nan 0.000 0.432 270 W N -0.939 120.209 121.300 -0.253 0.000 2.494 270 W HA -0.008 4.652 4.660 0.000 0.000 0.286 270 W C 2.496 178.694 176.519 -0.535 0.000 1.218 270 W CA 0.782 57.907 57.345 -0.367 0.000 1.313 270 W CB -1.142 28.047 29.460 -0.451 0.000 1.105 270 W HN 0.079 nan 8.180 nan 0.000 0.561 271 T N -1.066 113.273 114.554 -0.358 0.000 3.031 271 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 271 T C 1.688 176.344 174.700 -0.073 0.000 1.060 271 T CA 1.707 63.580 62.100 -0.379 0.000 1.135 271 T CB -0.164 68.263 68.868 -0.736 0.000 0.896 271 T HN 0.277 nan 8.240 nan 0.000 0.472 272 G N 1.430 110.207 108.800 -0.038 0.000 2.253 272 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 272 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 272 G C 0.316 175.271 174.900 0.093 0.000 0.998 272 G CA 0.263 45.386 45.100 0.038 0.000 0.621 272 G HN 0.435 nan 8.290 nan 0.000 0.524 273 K N 0.775 121.261 120.400 0.143 0.000 2.177 273 K HA 0.518 4.838 4.320 -0.000 0.000 0.238 273 K C -0.617 176.190 176.600 0.344 0.000 1.015 273 K CA -0.696 55.730 56.287 0.231 0.000 0.922 273 K CB 0.634 33.301 32.500 0.278 0.000 1.127 273 K HN 0.175 nan 8.250 nan 0.000 0.469 274 D N 0.182 120.749 120.400 0.278 0.000 2.264 274 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 274 D C -0.867 175.526 176.300 0.155 0.000 1.070 274 D CA -0.212 53.927 54.000 0.232 0.000 0.912 274 D CB 0.411 41.295 40.800 0.141 0.000 1.193 274 D HN 0.167 nan 8.370 nan 0.000 0.427 275 F N 3.822 123.662 119.950 -0.184 0.000 2.472 275 F HA 0.264 4.791 4.527 -0.000 0.000 0.364 275 F C -1.628 173.923 175.800 -0.414 0.000 1.090 275 F CA -2.459 55.171 58.000 -0.617 0.000 1.188 275 F CB 0.867 39.567 39.000 -0.499 0.000 1.105 275 F HN 0.214 nan 8.300 nan 0.000 0.536 276 P HA -0.029 nan 4.420 nan 0.000 0.231 276 P C 1.338 178.189 177.300 -0.747 0.000 1.756 276 P CA 0.361 63.120 63.100 -0.568 0.000 0.990 276 P CB 0.013 31.465 31.700 -0.413 0.000 1.973 277 L N 1.441 122.287 121.223 -0.628 0.000 2.051 277 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 277 L C 2.398 179.079 176.870 -0.316 0.000 1.076 277 L CA 1.836 56.409 54.840 -0.445 0.000 0.758 277 L CB -0.240 41.610 42.059 -0.348 0.000 0.890 277 L HN 0.147 nan 8.230 nan 0.000 0.433 278 E N -0.823 119.245 120.200 -0.220 0.000 2.038 278 E HA -0.327 4.023 4.350 -0.000 0.000 0.195 278 E C 2.132 178.673 176.600 -0.097 0.000 1.000 278 E CA 1.910 58.240 56.400 -0.117 0.000 0.803 278 E CB -0.864 28.796 29.700 -0.068 0.000 0.750 278 E HN 0.646 nan 8.360 nan 0.000 0.448 279 Y N 2.537 122.688 120.300 -0.248 0.000 2.181 279 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 279 Y C 2.291 178.037 175.900 -0.256 0.000 1.146 279 Y CA 1.035 58.997 58.100 -0.230 0.000 1.164 279 Y CB -0.305 38.011 38.460 -0.239 0.000 0.982 279 Y HN -0.194 nan 8.280 nan 0.000 0.515 280 V N 1.090 120.722 119.914 -0.471 0.000 2.427 280 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 280 V C 2.451 178.313 176.094 -0.387 0.000 1.051 280 V CA 2.218 64.204 62.300 -0.524 0.000 1.048 280 V CB -0.728 30.833 31.823 -0.437 0.000 0.666 280 V HN 0.356 nan 8.190 nan 0.000 0.456 281 K N -0.279 119.978 120.400 -0.239 0.000 2.057 281 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 281 K C 2.267 178.729 176.600 -0.229 0.000 1.049 281 K CA 1.668 57.889 56.287 -0.109 0.000 0.931 281 K CB -0.111 32.385 32.500 -0.008 0.000 0.714 281 K HN 0.501 nan 8.250 nan 0.000 0.440 282 Q N 0.459 120.116 119.800 -0.238 0.000 1.927 282 Q HA -0.130 4.210 4.340 -0.000 0.000 0.210 282 Q C 0.901 176.696 176.000 -0.343 0.000 1.001 282 Q CA 1.702 57.367 55.803 -0.229 0.000 0.862 282 Q CB -0.219 28.403 28.738 -0.194 0.000 0.934 282 Q HN 0.121 nan 8.270 nan 0.000 0.420 286 F N 1.514 121.329 119.950 -0.226 0.000 2.531 286 F HA 0.733 5.260 4.527 -0.000 0.000 0.333 286 F C 0.744 176.558 175.800 0.025 0.000 1.292 286 F CA -0.975 56.889 58.000 -0.227 0.000 1.184 286 F CB 1.440 40.175 39.000 -0.442 0.000 1.426 286 F HN 0.579 nan 8.300 nan 0.000 0.559 287 G N 0.000 108.952 108.800 0.253 0.000 5.446 287 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 287 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 287 G CA 0.000 nan 45.100 nan 0.000 0.502 287 G HN 0.000 nan 8.290 nan 0.000 0.925