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 1p4a_1_C DATA FIRST_RESID 2 DATA SEQUENCE KFRRSGRLVD LTNYLLTHPH ELIPLTFFSE RYESAKSSIS EDLTIIKQTF DATA SEQUENCE EQQGIGTLLT VPGAAGGVKY IPKMKQAEAE EFVQTLGQSL ANPERILPGG DATA SEQUENCE YVYLTDILGK PSVLSKVGKL FASVFAEREI DVVMTVATKG IPLAYAAASY DATA SEQUENCE LNVPVVIVRK DNXXXEGSTV SINYVSGSSN RIQTMSLAKR SMKTGSNVLI DATA SEQUENCE IDDFMKAGGT INGMINLLDE FNANVAGIGV LVEAEGVDER LVDEYMSLLT DATA SEQUENCE LSTINMKEKS IEIQNGNFLR FF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.704 176.600 0.174 0.000 0.988 2 K CA 0.000 56.407 56.287 0.200 0.000 0.838 2 K CB 0.000 32.550 32.500 0.083 0.000 1.064 3 F N 3.095 123.072 119.950 0.046 0.000 2.450 3 F HA 0.582 5.109 4.527 -0.000 0.000 0.332 3 F C 1.084 176.866 175.800 -0.031 0.000 1.093 3 F CA -0.587 57.420 58.000 0.012 0.000 1.003 3 F CB 1.443 40.442 39.000 -0.002 0.000 1.151 3 F HN 0.262 nan 8.300 nan 0.000 0.474 4 R N 1.845 122.398 120.500 0.088 0.000 2.694 4 R HA 0.149 4.489 4.340 -0.000 0.000 0.268 4 R C 1.516 177.834 176.300 0.032 0.000 1.061 4 R CA -0.677 55.447 56.100 0.040 0.000 1.133 4 R CB 0.474 30.776 30.300 0.003 0.000 1.020 4 R HN 0.596 nan 8.270 nan 0.000 0.475 5 R N 1.176 121.670 120.500 -0.010 0.000 2.103 5 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 5 R C 1.867 178.129 176.300 -0.063 0.000 1.142 5 R CA 1.990 58.058 56.100 -0.052 0.000 0.960 5 R CB -0.385 29.887 30.300 -0.048 0.000 0.858 5 R HN 0.605 nan 8.270 nan 0.000 0.439 6 S N -0.711 114.970 115.700 -0.032 0.000 2.359 6 S HA -0.152 4.317 4.470 -0.000 0.000 0.222 6 S C 1.918 176.512 174.600 -0.010 0.000 1.038 6 S CA 1.604 59.789 58.200 -0.025 0.000 1.051 6 S CB -0.619 62.574 63.200 -0.011 0.000 0.944 6 S HN 0.659 nan 8.310 nan 0.000 0.433 7 G N 0.925 109.746 108.800 0.035 0.000 2.442 7 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 7 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 7 G C 1.418 176.388 174.900 0.117 0.000 1.141 7 G CA 0.790 45.961 45.100 0.119 0.000 0.763 7 G HN 0.385 nan 8.290 nan 0.000 0.554 8 R N -0.372 120.108 120.500 -0.034 0.000 2.073 8 R HA 0.076 4.416 4.340 -0.000 0.000 0.234 8 R C 2.653 178.699 176.300 -0.423 0.000 1.134 8 R CA 1.050 56.856 56.100 -0.492 0.000 0.952 8 R CB -0.384 29.571 30.300 -0.575 0.000 0.850 8 R HN 0.363 nan 8.270 nan 0.000 0.433 9 L N -0.033 121.044 121.223 -0.244 0.000 2.079 9 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 9 L C 2.305 179.104 176.870 -0.120 0.000 1.081 9 L CA 1.120 55.846 54.840 -0.190 0.000 0.752 9 L CB -0.317 41.665 42.059 -0.129 0.000 0.896 9 L HN 0.130 nan 8.230 nan 0.000 0.433 10 V N -0.370 119.512 119.914 -0.054 0.000 2.323 10 V HA -0.288 3.832 4.120 -0.000 0.000 0.244 10 V C 2.081 178.205 176.094 0.051 0.000 1.041 10 V CA 2.088 64.396 62.300 0.012 0.000 1.025 10 V CB -0.387 31.463 31.823 0.045 0.000 0.656 10 V HN 0.478 nan 8.190 nan 0.000 0.451 11 D N -0.197 120.242 120.400 0.064 0.000 2.117 11 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 11 D C 2.164 178.571 176.300 0.177 0.000 0.982 11 D CA 1.138 55.238 54.000 0.167 0.000 0.828 11 D CB -0.101 40.849 40.800 0.250 0.000 0.967 11 D HN 0.308 nan 8.370 nan 0.000 0.464 12 L N 0.027 121.252 121.223 0.003 0.000 2.013 12 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 12 L C 2.457 179.336 176.870 0.014 0.000 1.073 12 L CA 1.584 56.384 54.840 -0.068 0.000 0.753 12 L CB -0.587 41.267 42.059 -0.342 0.000 0.890 12 L HN 0.204 nan 8.230 nan 0.000 0.432 13 T N -0.931 113.615 114.554 -0.014 0.000 2.708 13 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 13 T C 1.580 176.360 174.700 0.133 0.000 1.037 13 T CA 1.860 63.984 62.100 0.039 0.000 1.146 13 T CB -0.357 68.540 68.868 0.048 0.000 0.865 13 T HN 0.360 nan 8.240 nan 0.000 0.435 14 N N 0.047 118.837 118.700 0.150 0.000 2.084 14 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 14 N C 1.678 177.328 175.510 0.232 0.000 1.030 14 N CA 1.358 54.508 53.050 0.166 0.000 0.849 14 N CB -0.424 38.167 38.487 0.175 0.000 1.012 14 N HN 0.449 nan 8.380 nan 0.000 0.423 15 Y N 0.579 121.019 120.300 0.234 0.000 2.181 15 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 15 Y C 1.954 178.099 175.900 0.408 0.000 1.146 15 Y CA 1.534 59.857 58.100 0.371 0.000 1.164 15 Y CB -0.194 38.533 38.460 0.445 0.000 0.982 15 Y HN 0.121 nan 8.280 nan 0.000 0.515 16 L N -0.756 120.714 121.223 0.413 0.000 2.017 16 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 16 L C 2.350 179.352 176.870 0.220 0.000 1.073 16 L CA 1.258 56.292 54.840 0.324 0.000 0.745 16 L CB -0.643 41.517 42.059 0.169 0.000 0.894 16 L HN 0.262 nan 8.230 nan 0.000 0.432 17 L N -0.550 120.719 121.223 0.077 0.000 2.131 17 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 17 L C 2.441 179.352 176.870 0.067 0.000 1.092 17 L CA 1.757 56.611 54.840 0.023 0.000 0.759 17 L CB -0.822 41.224 42.059 -0.022 0.000 0.903 17 L HN 0.453 nan 8.230 nan 0.000 0.435 18 T N -5.214 109.340 114.554 0.000 0.000 3.107 18 T HA 0.007 4.356 4.350 -0.000 0.000 0.249 18 T C 0.326 174.748 174.700 -0.464 0.000 1.096 18 T CA 0.074 62.047 62.100 -0.211 0.000 1.012 18 T CB -0.280 68.424 68.868 -0.273 0.000 0.977 18 T HN 0.309 nan 8.240 nan 0.000 0.527 19 H N 1.843 120.880 119.070 -0.056 0.000 2.439 19 H HA 0.374 4.930 4.556 -0.000 0.000 0.230 19 H C -2.792 172.611 175.328 0.125 0.000 1.420 19 H CA -1.898 54.129 56.048 -0.035 0.000 1.305 19 H CB 0.542 30.208 29.762 -0.159 0.000 1.667 19 H HN 0.283 nan 8.280 nan 0.000 0.515 20 P HA -0.027 nan 4.420 nan 0.000 0.272 20 P C 0.201 177.611 177.300 0.183 0.000 1.223 20 P CA 0.347 63.576 63.100 0.216 0.000 0.784 20 P CB 0.889 32.684 31.700 0.158 0.000 0.923 21 H N -2.005 117.084 119.070 0.031 0.000 2.820 21 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 21 H C 0.011 175.370 175.328 0.051 0.000 1.187 21 H CA 1.293 57.354 56.048 0.022 0.000 1.144 21 H CB -1.087 28.673 29.762 -0.002 0.000 1.354 21 H HN 0.612 nan 8.280 nan 0.000 0.395 22 E N 0.724 121.012 120.200 0.147 0.000 2.224 22 E HA 0.335 4.685 4.350 -0.000 0.000 0.265 22 E C -0.644 176.015 176.600 0.099 0.000 0.878 22 E CA -1.020 55.450 56.400 0.117 0.000 0.759 22 E CB 1.274 31.050 29.700 0.126 0.000 1.164 22 E HN 0.109 nan 8.360 nan 0.000 0.414 23 L N 6.397 127.659 121.223 0.065 0.000 2.385 23 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 23 L C -1.142 175.738 176.870 0.017 0.000 1.106 23 L CA 0.359 55.232 54.840 0.054 0.000 0.856 23 L CB 0.244 42.327 42.059 0.040 0.000 1.186 23 L HN 0.520 nan 8.230 nan 0.000 0.453 24 I N 7.928 128.521 120.570 0.038 0.000 2.362 24 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 24 I C -2.036 174.067 176.117 -0.023 0.000 0.994 24 I CA -2.013 59.247 61.300 -0.067 0.000 1.158 24 I CB 1.430 39.401 38.000 -0.048 0.000 1.315 24 I HN 0.516 nan 8.210 nan 0.000 0.451 25 P HA 0.040 nan 4.420 nan 0.000 0.268 25 P C 0.601 177.924 177.300 0.038 0.000 1.205 25 P CA -0.392 62.705 63.100 -0.005 0.000 0.771 25 P CB 0.724 32.410 31.700 -0.022 0.000 0.858 26 L N 2.727 124.011 121.223 0.101 0.000 2.079 26 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 26 L C 2.423 179.348 176.870 0.092 0.000 1.081 26 L CA 2.490 57.427 54.840 0.162 0.000 0.752 26 L CB -2.101 40.030 42.059 0.120 0.000 0.896 26 L HN 0.480 nan 8.230 nan 0.000 0.433 27 T N -3.670 110.905 114.554 0.034 0.000 2.759 27 T HA -0.307 4.043 4.350 -0.000 0.000 0.269 27 T C 1.898 176.557 174.700 -0.068 0.000 1.042 27 T CA 1.350 63.445 62.100 -0.008 0.000 1.140 27 T CB -1.054 67.809 68.868 -0.007 0.000 0.864 27 T HN 0.216 nan 8.240 nan 0.000 0.455 28 F N 1.607 121.404 119.950 -0.256 0.000 2.091 28 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 28 F C 1.808 177.307 175.800 -0.501 0.000 1.103 28 F CA 1.018 58.758 58.000 -0.433 0.000 1.228 28 F CB -0.605 38.010 39.000 -0.642 0.000 0.984 28 F HN 0.183 nan 8.300 nan 0.000 0.477 29 F N -0.029 119.749 119.950 -0.286 0.000 2.259 29 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 29 F C 2.838 178.396 175.800 -0.404 0.000 1.088 29 F CA 0.913 58.634 58.000 -0.465 0.000 1.358 29 F CB -0.678 38.275 39.000 -0.079 0.000 1.040 29 F HN 0.113 nan 8.300 nan 0.000 0.505 30 S N -0.066 115.608 115.700 -0.043 0.000 2.387 30 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 30 S C 1.836 176.367 174.600 -0.116 0.000 1.026 30 S CA 1.156 59.342 58.200 -0.023 0.000 0.972 30 S CB -0.538 62.669 63.200 0.011 0.000 0.814 30 S HN 0.561 nan 8.310 nan 0.000 0.477 31 E N 1.630 121.706 120.200 -0.206 0.000 2.072 31 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 31 E C 2.386 178.789 176.600 -0.329 0.000 0.985 31 E CA 0.895 57.158 56.400 -0.229 0.000 0.801 31 E CB -0.295 29.260 29.700 -0.242 0.000 0.750 31 E HN 0.600 nan 8.360 nan 0.000 0.452 32 R N -0.817 119.316 120.500 -0.612 0.000 2.081 32 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 32 R C 1.177 177.104 176.300 -0.621 0.000 1.131 32 R CA 1.758 57.379 56.100 -0.798 0.000 0.960 32 R CB -0.133 29.340 30.300 -1.378 0.000 0.856 32 R HN 0.381 nan 8.270 nan 0.000 0.436 33 Y N 0.024 120.162 120.300 -0.269 0.000 2.485 33 Y HA 0.228 4.778 4.550 -0.000 0.000 0.260 33 Y C -0.221 175.673 175.900 -0.011 0.000 1.173 33 Y CA -0.492 57.472 58.100 -0.227 0.000 1.252 33 Y CB 0.590 38.847 38.460 -0.339 0.000 1.123 33 Y HN 0.088 nan 8.280 nan 0.000 0.524 34 E N 0.932 121.173 120.200 0.068 0.000 2.269 34 E HA -0.184 4.166 4.350 -0.000 0.000 0.223 34 E C -0.670 175.973 176.600 0.072 0.000 1.244 34 E CA 0.506 56.943 56.400 0.061 0.000 0.713 34 E CB -1.418 28.331 29.700 0.081 0.000 1.178 34 E HN 0.258 nan 8.360 nan 0.000 0.370 35 S N -0.593 115.148 115.700 0.069 0.000 2.599 35 S HA 0.712 5.182 4.470 -0.000 0.000 0.287 35 S C 0.014 174.637 174.600 0.037 0.000 1.105 35 S CA -0.490 57.744 58.200 0.057 0.000 0.899 35 S CB 2.003 65.243 63.200 0.066 0.000 1.100 35 S HN 0.435 nan 8.310 nan 0.000 0.482 36 A N 1.314 124.149 122.820 0.025 0.000 2.466 36 A HA 0.264 4.584 4.320 -0.000 0.000 0.238 36 A C 1.167 178.767 177.584 0.025 0.000 1.074 36 A CA -0.014 52.034 52.037 0.019 0.000 0.774 36 A CB -0.011 18.996 19.000 0.012 0.000 1.015 36 A HN 0.907 nan 8.150 nan 0.000 0.498 37 K N 0.809 121.225 120.400 0.026 0.000 2.063 37 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 37 K C 2.375 178.990 176.600 0.025 0.000 1.048 37 K CA 1.904 58.213 56.287 0.037 0.000 0.928 37 K CB -0.185 32.335 32.500 0.035 0.000 0.713 37 K HN 0.913 nan 8.250 nan 0.000 0.442 38 S N 0.265 115.973 115.700 0.014 0.000 2.399 38 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 38 S C 2.044 176.641 174.600 -0.005 0.000 1.022 38 S CA 1.587 59.790 58.200 0.005 0.000 0.983 38 S CB -0.166 63.036 63.200 0.003 0.000 0.803 38 S HN 0.078 nan 8.310 nan 0.000 0.480 39 S N 1.677 117.373 115.700 -0.006 0.000 2.387 39 S HA 0.133 4.603 4.470 -0.000 0.000 0.226 39 S C 1.803 176.379 174.600 -0.040 0.000 1.026 39 S CA 0.997 59.184 58.200 -0.021 0.000 0.972 39 S CB -0.361 62.829 63.200 -0.015 0.000 0.814 39 S HN 0.458 nan 8.310 nan 0.000 0.477 40 I N 1.687 122.244 120.570 -0.021 0.000 2.226 40 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 40 I C 2.285 178.365 176.117 -0.061 0.000 1.100 40 I CA 1.104 62.379 61.300 -0.042 0.000 1.374 40 I CB -1.597 36.428 38.000 0.042 0.000 1.057 40 I HN 0.198 nan 8.210 nan 0.000 0.413 41 S N 0.556 116.242 115.700 -0.024 0.000 2.382 41 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 41 S C 1.836 176.407 174.600 -0.047 0.000 1.027 41 S CA 1.220 59.405 58.200 -0.026 0.000 0.991 41 S CB -0.186 63.012 63.200 -0.004 0.000 0.823 41 S HN 0.516 nan 8.310 nan 0.000 0.469 42 E N 0.834 121.004 120.200 -0.050 0.000 2.106 42 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 42 E C 1.529 178.078 176.600 -0.085 0.000 0.984 42 E CA 1.029 57.395 56.400 -0.057 0.000 0.806 42 E CB -0.165 29.506 29.700 -0.047 0.000 0.750 42 E HN 0.406 nan 8.360 nan 0.000 0.458 43 D N 1.124 121.456 120.400 -0.112 0.000 2.104 43 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 43 D C 2.092 178.286 176.300 -0.178 0.000 0.994 43 D CA 0.949 54.854 54.000 -0.158 0.000 0.830 43 D CB -0.272 40.398 40.800 -0.215 0.000 0.959 43 D HN 0.165 nan 8.370 nan 0.000 0.452 44 L N 0.583 121.706 121.223 -0.167 0.000 2.083 44 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 44 L C 2.527 179.310 176.870 -0.145 0.000 1.083 44 L CA 1.036 55.771 54.840 -0.174 0.000 0.752 44 L CB -0.620 41.368 42.059 -0.119 0.000 0.899 44 L HN 0.020 nan 8.230 nan 0.000 0.433 45 T N 0.304 114.797 114.554 -0.101 0.000 2.720 45 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 45 T C 1.887 176.533 174.700 -0.090 0.000 1.037 45 T CA 1.534 63.589 62.100 -0.075 0.000 1.144 45 T CB -0.216 68.621 68.868 -0.053 0.000 0.864 45 T HN 0.191 nan 8.240 nan 0.000 0.444 46 I N 0.374 120.879 120.570 -0.108 0.000 2.179 46 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 46 I C 2.200 178.226 176.117 -0.152 0.000 1.088 46 I CA 1.264 62.500 61.300 -0.106 0.000 1.357 46 I CB -0.341 37.597 38.000 -0.103 0.000 1.051 46 I HN 0.217 nan 8.210 nan 0.000 0.409 47 I N 0.435 120.854 120.570 -0.252 0.000 2.252 47 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 47 I C 2.608 178.437 176.117 -0.480 0.000 1.102 47 I CA 1.275 62.295 61.300 -0.467 0.000 1.385 47 I CB -0.416 37.201 38.000 -0.637 0.000 1.064 47 I HN 0.186 nan 8.210 nan 0.000 0.414 48 K N 1.023 121.254 120.400 -0.282 0.000 2.034 48 K HA -0.290 4.030 4.320 -0.000 0.000 0.214 48 K C 2.161 178.763 176.600 0.004 0.000 1.051 48 K CA 1.986 58.216 56.287 -0.095 0.000 0.931 48 K CB -0.102 32.372 32.500 -0.043 0.000 0.715 48 K HN 0.376 nan 8.250 nan 0.000 0.446 49 Q N -0.586 119.203 119.800 -0.019 0.000 2.050 49 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 49 Q C 2.127 178.160 176.000 0.056 0.000 0.980 49 Q CA 2.114 57.929 55.803 0.019 0.000 0.840 49 Q CB -0.155 28.582 28.738 -0.002 0.000 0.898 49 Q HN 0.393 nan 8.270 nan 0.000 0.424 50 T N 0.901 115.483 114.554 0.047 0.000 2.708 50 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 50 T C 1.447 176.296 174.700 0.249 0.000 1.037 50 T CA 0.974 63.141 62.100 0.111 0.000 1.146 50 T CB -0.289 68.632 68.868 0.090 0.000 0.865 50 T HN 0.114 nan 8.240 nan 0.000 0.435 51 F N 1.850 121.804 119.950 0.007 0.000 2.126 51 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 51 F C 2.408 178.239 175.800 0.052 0.000 1.096 51 F CA 0.653 58.672 58.000 0.031 0.000 1.255 51 F CB -0.839 38.190 39.000 0.048 0.000 0.997 51 F HN 0.314 nan 8.300 nan 0.000 0.479 52 E N -0.629 119.718 120.200 0.244 0.000 2.072 52 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 52 E C 2.173 178.834 176.600 0.101 0.000 0.982 52 E CA 0.977 57.465 56.400 0.147 0.000 0.803 52 E CB -0.318 29.450 29.700 0.114 0.000 0.755 52 E HN 0.449 nan 8.360 nan 0.000 0.453 53 Q N 0.448 120.304 119.800 0.094 0.000 2.167 53 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 53 Q C 1.638 177.672 176.000 0.057 0.000 0.970 53 Q CA 1.015 56.857 55.803 0.065 0.000 0.855 53 Q CB 0.281 29.053 28.738 0.056 0.000 0.911 53 Q HN 0.128 nan 8.270 nan 0.000 0.438 54 Q N -0.844 118.997 119.800 0.069 0.000 2.360 54 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 54 Q C 0.650 176.662 176.000 0.021 0.000 0.915 54 Q CA 0.752 56.581 55.803 0.043 0.000 0.943 54 Q CB 0.965 29.732 28.738 0.048 0.000 1.064 54 Q HN 0.594 nan 8.270 nan 0.000 0.511 55 G N 1.521 110.341 108.800 0.034 0.000 2.198 55 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 55 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 55 G C 0.777 175.667 174.900 -0.016 0.000 1.025 55 G CA 0.597 45.709 45.100 0.020 0.000 0.769 55 G HN 0.430 nan 8.290 nan 0.000 0.507 56 I N -0.253 120.287 120.570 -0.050 0.000 2.400 56 I HA 0.376 4.546 4.170 -0.000 0.000 0.248 56 I C 1.831 177.919 176.117 -0.047 0.000 1.109 56 I CA 1.627 62.823 61.300 -0.173 0.000 1.425 56 I CB -0.025 37.640 38.000 -0.560 0.000 1.094 56 I HN 0.703 nan 8.210 nan 0.000 0.425 57 G N -0.715 108.128 108.800 0.071 0.000 2.368 57 G HA2 0.224 4.184 3.960 -0.000 0.000 0.269 57 G HA3 0.224 4.184 3.960 -0.000 0.000 0.269 57 G C -1.111 173.961 174.900 0.286 0.000 1.291 57 G CA -0.074 45.135 45.100 0.183 0.000 0.903 57 G HN -0.022 nan 8.290 nan 0.000 0.483 58 T N -0.997 113.725 114.554 0.280 0.000 2.883 58 T HA 0.654 5.003 4.350 -0.000 0.000 0.296 58 T C -1.774 173.117 174.700 0.317 0.000 1.117 58 T CA -0.411 61.854 62.100 0.275 0.000 1.006 58 T CB 1.535 70.483 68.868 0.134 0.000 1.191 58 T HN 0.598 nan 8.240 nan 0.000 0.508 59 L N 3.009 124.367 121.223 0.226 0.000 2.313 59 L HA 0.633 4.973 4.340 -0.000 0.000 0.283 59 L C -0.721 176.208 176.870 0.098 0.000 1.013 59 L CA -0.390 54.556 54.840 0.176 0.000 0.816 59 L CB 1.396 43.511 42.059 0.093 0.000 1.236 59 L HN 0.582 nan 8.230 nan 0.000 0.419 60 L N 2.949 124.221 121.223 0.081 0.000 2.317 60 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 60 L C 0.068 176.974 176.870 0.059 0.000 1.024 60 L CA -0.537 54.336 54.840 0.055 0.000 0.810 60 L CB 1.904 43.987 42.059 0.039 0.000 1.240 60 L HN 0.666 nan 8.230 nan 0.000 0.427 61 T N -0.199 114.383 114.554 0.047 0.000 2.885 61 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 61 T C -0.483 174.242 174.700 0.041 0.000 1.019 61 T CA -0.769 61.360 62.100 0.049 0.000 1.010 61 T CB 2.144 71.036 68.868 0.040 0.000 1.022 61 T HN 0.159 nan 8.240 nan 0.000 0.466 62 V N 4.428 124.369 119.914 0.044 0.000 2.417 62 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 62 V C -1.866 174.248 176.094 0.034 0.000 1.024 62 V CA -1.738 60.584 62.300 0.036 0.000 0.861 62 V CB 1.413 33.257 31.823 0.035 0.000 0.985 62 V HN 0.866 nan 8.190 nan 0.000 0.436 63 P HA 0.618 nan 4.420 nan 0.000 0.302 63 P C 0.333 177.646 177.300 0.022 0.000 1.307 63 P CA 0.524 63.638 63.100 0.024 0.000 0.754 63 P CB 1.049 32.760 31.700 0.019 0.000 1.298 64 G N -0.961 107.851 108.800 0.019 0.000 2.527 64 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.227 64 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.227 64 G C 0.893 175.803 174.900 0.017 0.000 1.291 64 G CA 0.597 45.707 45.100 0.016 0.000 0.904 64 G HN 0.597 nan 8.290 nan 0.000 0.577 65 A N -0.450 122.379 122.820 0.014 0.000 1.845 65 A HA 0.445 4.765 4.320 -0.000 0.000 0.215 65 A C 2.487 180.080 177.584 0.014 0.000 1.195 65 A CA 3.264 55.308 52.037 0.012 0.000 0.616 65 A CB -0.866 18.140 19.000 0.009 0.000 0.832 65 A HN 2.482 nan 8.150 nan 0.000 0.443 66 A N 0.456 123.284 122.820 0.014 0.000 3.105 66 A HA 0.510 4.830 4.320 -0.000 0.000 0.272 66 A C 0.999 178.596 177.584 0.023 0.000 1.466 66 A CA 0.225 52.271 52.037 0.015 0.000 1.101 66 A CB -1.459 17.548 19.000 0.011 0.000 1.065 66 A HN 0.815 nan 8.150 nan 0.000 0.643 67 G N -0.427 108.390 108.800 0.028 0.000 2.474 67 G HA2 0.466 4.426 3.960 -0.000 0.000 0.233 67 G HA3 0.466 4.426 3.960 -0.000 0.000 0.233 67 G C 0.323 175.254 174.900 0.053 0.000 1.278 67 G CA 0.489 45.612 45.100 0.039 0.000 0.861 67 G HN 1.106 nan 8.290 nan 0.000 0.567 68 G N -1.710 107.129 108.800 0.064 0.000 2.608 68 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 68 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 68 G C -1.761 173.203 174.900 0.106 0.000 1.425 68 G CA -0.091 45.062 45.100 0.087 0.000 0.787 68 G HN 1.340 nan 8.290 nan 0.000 0.484 69 V N -0.337 119.667 119.914 0.149 0.000 2.925 69 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 69 V C -1.074 175.122 176.094 0.169 0.000 1.104 69 V CA -0.928 61.466 62.300 0.156 0.000 0.954 69 V CB 2.020 33.952 31.823 0.181 0.000 1.022 69 V HN 0.889 nan 8.190 nan 0.000 0.427 70 K N 4.547 125.032 120.400 0.142 0.000 2.443 70 K HA 0.443 4.763 4.320 -0.000 0.000 0.252 70 K C -2.080 174.618 176.600 0.164 0.000 0.933 70 K CA -0.666 55.701 56.287 0.133 0.000 0.792 70 K CB 1.793 34.330 32.500 0.061 0.000 1.185 70 K HN 0.734 nan 8.250 nan 0.000 0.425 71 Y N 6.067 126.409 120.300 0.070 0.000 2.326 71 Y HA 0.384 4.934 4.550 -0.000 0.000 0.337 71 Y C -0.925 174.933 175.900 -0.071 0.000 1.023 71 Y CA -1.081 57.068 58.100 0.083 0.000 1.143 71 Y CB 0.738 39.319 38.460 0.202 0.000 1.183 71 Y HN 0.354 nan 8.280 nan 0.000 0.485 72 I N 9.280 129.491 120.570 -0.598 0.000 2.354 72 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 72 I C -2.609 173.042 176.117 -0.776 0.000 1.007 72 I CA -2.577 58.268 61.300 -0.758 0.000 1.167 72 I CB 1.179 38.949 38.000 -0.384 0.000 1.320 72 I HN 0.506 nan 8.210 nan 0.000 0.458 73 P HA 0.160 nan 4.420 nan 0.000 0.267 73 P C -0.500 176.705 177.300 -0.159 0.000 1.205 73 P CA 0.124 63.011 63.100 -0.355 0.000 0.765 73 P CB 0.690 32.350 31.700 -0.067 0.000 0.828 74 K N 2.711 123.061 120.400 -0.084 0.000 2.502 74 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 74 K C -0.845 175.740 176.600 -0.025 0.000 0.938 74 K CA -0.679 55.581 56.287 -0.045 0.000 0.819 74 K CB 2.800 35.298 32.500 -0.004 0.000 1.333 74 K HN 0.469 nan 8.250 nan 0.000 0.434 75 M N 2.004 121.613 119.600 0.015 0.000 2.311 75 M HA 0.322 4.802 4.480 -0.000 0.000 0.325 75 M C -0.687 175.725 176.300 0.187 0.000 1.061 75 M CA -0.583 54.750 55.300 0.054 0.000 0.957 75 M CB 1.296 33.911 32.600 0.025 0.000 1.646 75 M HN 0.337 nan 8.290 nan 0.000 0.434 76 K N 2.376 122.843 120.400 0.111 0.000 2.295 76 K HA 0.008 4.328 4.320 -0.000 0.000 0.270 76 K C 0.722 177.352 176.600 0.049 0.000 1.011 76 K CA -0.033 56.325 56.287 0.117 0.000 0.953 76 K CB 0.824 33.356 32.500 0.054 0.000 0.956 76 K HN 0.704 nan 8.250 nan 0.000 0.477 77 Q N 2.217 122.009 119.800 -0.013 0.000 2.112 77 Q HA -0.263 4.076 4.340 -0.000 0.000 0.206 77 Q C 1.773 177.634 176.000 -0.232 0.000 0.987 77 Q CA 2.063 57.637 55.803 -0.383 0.000 0.858 77 Q CB -0.073 28.510 28.738 -0.258 0.000 0.905 77 Q HN 0.802 nan 8.270 nan 0.000 0.420 78 A N 0.838 123.601 122.820 -0.094 0.000 1.933 78 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 78 A C 1.892 179.457 177.584 -0.031 0.000 1.175 78 A CA 1.743 53.748 52.037 -0.052 0.000 0.628 78 A CB -0.693 18.293 19.000 -0.023 0.000 0.814 78 A HN 0.675 nan 8.150 nan 0.000 0.444 79 E N -0.201 119.984 120.200 -0.026 0.000 2.107 79 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 79 E C 2.092 178.698 176.600 0.010 0.000 0.982 79 E CA 0.865 57.262 56.400 -0.005 0.000 0.809 79 E CB -0.267 29.423 29.700 -0.017 0.000 0.756 79 E HN 0.499 nan 8.360 nan 0.000 0.459 80 A N 1.418 124.214 122.820 -0.040 0.000 1.883 80 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 80 A C 2.003 179.605 177.584 0.031 0.000 1.186 80 A CA 1.772 53.790 52.037 -0.032 0.000 0.624 80 A CB -0.624 18.286 19.000 -0.151 0.000 0.822 80 A HN 0.358 nan 8.150 nan 0.000 0.444 81 E N -0.891 119.349 120.200 0.066 0.000 2.058 81 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 81 E C 2.163 178.808 176.600 0.075 0.000 0.997 81 E CA 1.188 57.678 56.400 0.150 0.000 0.801 81 E CB -0.147 29.581 29.700 0.047 0.000 0.746 81 E HN 0.665 nan 8.360 nan 0.000 0.450 82 E N 0.172 120.399 120.200 0.045 0.000 2.077 82 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 82 E C 1.909 178.530 176.600 0.035 0.000 0.989 82 E CA 0.823 57.244 56.400 0.034 0.000 0.800 82 E CB -0.088 29.634 29.700 0.036 0.000 0.746 82 E HN 0.209 nan 8.360 nan 0.000 0.452 83 F N 0.619 120.522 119.950 -0.079 0.000 2.206 83 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 83 F C 2.042 177.767 175.800 -0.125 0.000 1.090 83 F CA 0.836 58.776 58.000 -0.100 0.000 1.323 83 F CB -0.282 38.642 39.000 -0.126 0.000 1.028 83 F HN -0.190 nan 8.300 nan 0.000 0.492 84 V N 0.880 120.590 119.914 -0.341 0.000 2.427 84 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 84 V C 2.465 178.390 176.094 -0.282 0.000 1.051 84 V CA 2.189 64.218 62.300 -0.452 0.000 1.048 84 V CB -0.870 30.673 31.823 -0.467 0.000 0.666 84 V HN 0.497 nan 8.190 nan 0.000 0.456 85 Q N -0.128 119.589 119.800 -0.138 0.000 2.030 85 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 85 Q C 2.264 178.186 176.000 -0.130 0.000 0.986 85 Q CA 2.532 58.285 55.803 -0.084 0.000 0.843 85 Q CB -0.256 28.466 28.738 -0.028 0.000 0.904 85 Q HN 0.628 nan 8.270 nan 0.000 0.420 86 T N 1.413 115.868 114.554 -0.165 0.000 2.746 86 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 86 T C 1.700 176.273 174.700 -0.212 0.000 1.039 86 T CA 1.220 63.228 62.100 -0.154 0.000 1.142 86 T CB -0.294 68.502 68.868 -0.121 0.000 0.866 86 T HN 0.222 nan 8.240 nan 0.000 0.444 87 L N 1.391 122.380 121.223 -0.391 0.000 2.017 87 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 87 L C 2.634 179.376 176.870 -0.213 0.000 1.073 87 L CA 2.039 56.651 54.840 -0.380 0.000 0.745 87 L CB -1.223 40.439 42.059 -0.662 0.000 0.894 87 L HN 0.299 nan 8.230 nan 0.000 0.432 88 G N -1.532 107.153 108.800 -0.191 0.000 2.442 88 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 88 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 88 G C 1.428 176.290 174.900 -0.064 0.000 1.141 88 G CA 0.879 45.920 45.100 -0.097 0.000 0.763 88 G HN 0.565 nan 8.290 nan 0.000 0.554 89 Q N 0.473 120.231 119.800 -0.070 0.000 2.050 89 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 89 Q C 2.926 178.905 176.000 -0.035 0.000 0.980 89 Q CA 1.698 57.475 55.803 -0.043 0.000 0.840 89 Q CB -0.287 28.426 28.738 -0.041 0.000 0.898 89 Q HN 0.606 nan 8.270 nan 0.000 0.424 90 S N 0.525 116.196 115.700 -0.049 0.000 2.423 90 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 90 S C 1.857 176.448 174.600 -0.014 0.000 1.014 90 S CA 0.629 58.811 58.200 -0.030 0.000 0.965 90 S CB -0.180 62.998 63.200 -0.036 0.000 0.785 90 S HN 0.317 nan 8.310 nan 0.000 0.495 91 L N 0.802 122.011 121.223 -0.023 0.000 2.341 91 L HA 0.237 4.577 4.340 -0.000 0.000 0.214 91 L C 2.315 179.189 176.870 0.007 0.000 1.115 91 L CA 0.670 55.507 54.840 -0.004 0.000 0.820 91 L CB -0.560 41.491 42.059 -0.013 0.000 0.944 91 L HN 0.440 nan 8.230 nan 0.000 0.452 92 A N 0.274 123.093 122.820 -0.000 0.000 2.426 92 A HA -0.008 4.312 4.320 -0.000 0.000 0.247 92 A C 0.352 177.941 177.584 0.008 0.000 1.389 92 A CA 0.095 52.135 52.037 0.005 0.000 1.129 92 A CB -0.925 18.076 19.000 0.000 0.000 0.928 92 A HN 0.271 nan 8.150 nan 0.000 0.557 93 N N 0.744 119.451 118.700 0.013 0.000 2.437 93 N HA 0.279 5.018 4.740 -0.000 0.000 0.259 93 N C -1.832 173.686 175.510 0.013 0.000 0.983 93 N CA -2.306 50.752 53.050 0.012 0.000 0.937 93 N CB 1.723 40.220 38.487 0.017 0.000 1.122 93 N HN -0.018 nan 8.380 nan 0.000 0.499 94 P HA -0.149 nan 4.420 nan 0.000 0.220 94 P C 0.567 177.868 177.300 0.001 0.000 1.144 94 P CA 1.068 64.171 63.100 0.006 0.000 0.800 94 P CB 0.578 32.279 31.700 0.002 0.000 0.772 95 E N 0.101 120.298 120.200 -0.005 0.000 2.204 95 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 95 E C 1.914 178.501 176.600 -0.022 0.000 0.990 95 E CA 0.785 57.171 56.400 -0.023 0.000 0.821 95 E CB -0.325 29.355 29.700 -0.033 0.000 0.750 95 E HN 0.407 nan 8.360 nan 0.000 0.477 96 R N 0.315 120.826 120.500 0.019 0.000 2.313 96 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 96 R C 0.718 177.058 176.300 0.066 0.000 0.958 96 R CA -0.071 56.073 56.100 0.073 0.000 1.047 96 R CB -0.008 30.356 30.300 0.107 0.000 0.955 96 R HN 0.095 nan 8.270 nan 0.000 0.481 97 I N 2.236 122.826 120.570 0.033 0.000 2.587 97 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 97 I C 0.069 176.210 176.117 0.040 0.000 1.134 97 I CA 0.398 61.718 61.300 0.034 0.000 1.410 97 I CB 0.341 38.355 38.000 0.023 0.000 1.392 97 I HN -0.038 nan 8.210 nan 0.000 0.545 98 L N 8.364 129.625 121.223 0.064 0.000 2.334 98 L HA 0.496 4.836 4.340 -0.000 0.000 0.276 98 L C -2.190 174.732 176.870 0.086 0.000 1.014 98 L CA -2.080 52.802 54.840 0.069 0.000 0.815 98 L CB 1.555 43.667 42.059 0.087 0.000 1.268 98 L HN 0.300 nan 8.230 nan 0.000 0.428 99 P HA 0.024 nan 4.420 nan 0.000 0.264 99 P C 0.670 178.049 177.300 0.131 0.000 1.179 99 P CA 0.763 63.901 63.100 0.064 0.000 0.763 99 P CB 0.542 32.257 31.700 0.025 0.000 0.806 100 G N 1.680 110.566 108.800 0.144 0.000 2.176 100 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.253 100 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.253 100 G C 0.707 175.761 174.900 0.257 0.000 0.979 100 G CA 0.220 45.454 45.100 0.224 0.000 0.641 100 G HN 1.135 nan 8.290 nan 0.000 0.530 101 G N -1.839 107.068 108.800 0.179 0.000 2.165 101 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.226 101 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.226 101 G C 0.058 174.932 174.900 -0.043 0.000 1.035 101 G CA 0.556 45.698 45.100 0.070 0.000 0.744 101 G HN 1.261 nan 8.290 nan 0.000 0.501 102 Y N -1.255 119.008 120.300 -0.061 0.000 2.534 102 Y HA 0.656 5.206 4.550 -0.000 0.000 0.329 102 Y C 0.710 176.492 175.900 -0.197 0.000 1.154 102 Y CA -0.927 57.028 58.100 -0.242 0.000 1.192 102 Y CB 2.049 40.370 38.460 -0.232 0.000 1.275 102 Y HN 0.225 nan 8.280 nan 0.000 0.491 103 V N 0.963 120.786 119.914 -0.152 0.000 2.540 103 V HA 0.206 4.326 4.120 -0.000 0.000 0.302 103 V C -1.091 175.000 176.094 -0.006 0.000 1.035 103 V CA -1.397 60.870 62.300 -0.056 0.000 0.873 103 V CB 1.245 33.021 31.823 -0.079 0.000 0.992 103 V HN 0.605 nan 8.190 nan 0.000 0.428 104 Y N 4.068 124.340 120.300 -0.048 0.000 2.677 104 Y HA 0.283 4.833 4.550 -0.000 0.000 0.335 104 Y C 0.706 176.588 175.900 -0.030 0.000 1.162 104 Y CA 0.140 58.219 58.100 -0.036 0.000 1.483 104 Y CB 0.490 38.936 38.460 -0.024 0.000 1.209 104 Y HN 0.627 nan 8.280 nan 0.000 0.528 105 L N 3.946 124.878 121.223 -0.484 0.000 3.039 105 L HA 0.019 4.359 4.340 -0.000 0.000 0.269 105 L C 1.712 178.317 176.870 -0.441 0.000 1.169 105 L CA 0.284 54.926 54.840 -0.330 0.000 0.986 105 L CB 0.263 42.226 42.059 -0.160 0.000 1.377 105 L HN 0.593 nan 8.230 nan 0.000 0.575 106 T N 0.437 114.499 114.554 -0.820 0.000 2.737 106 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 106 T C 1.503 176.037 174.700 -0.277 0.000 1.040 106 T CA 2.004 63.792 62.100 -0.520 0.000 1.142 106 T CB -0.232 68.321 68.868 -0.525 0.000 0.861 106 T HN 0.520 nan 8.240 nan 0.000 0.456 107 D N 1.154 121.406 120.400 -0.247 0.000 2.117 107 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 107 D C 1.981 178.270 176.300 -0.020 0.000 0.982 107 D CA 0.714 54.708 54.000 -0.011 0.000 0.828 107 D CB -0.505 40.373 40.800 0.130 0.000 0.967 107 D HN 0.246 nan 8.370 nan 0.000 0.464 108 I N 1.081 121.622 120.570 -0.048 0.000 2.252 108 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 108 I C 2.480 178.594 176.117 -0.004 0.000 1.102 108 I CA 0.439 61.730 61.300 -0.015 0.000 1.385 108 I CB -0.961 37.024 38.000 -0.025 0.000 1.064 108 I HN 0.059 nan 8.210 nan 0.000 0.414 109 L N -0.085 121.119 121.223 -0.031 0.000 2.633 109 L HA -0.051 4.289 4.340 -0.000 0.000 0.235 109 L C 1.949 178.826 176.870 0.011 0.000 1.163 109 L CA 0.769 55.607 54.840 -0.003 0.000 0.859 109 L CB -0.697 41.350 42.059 -0.020 0.000 0.973 109 L HN 0.305 nan 8.230 nan 0.000 0.451 110 G N -0.784 108.020 108.800 0.005 0.000 3.159 110 G HA2 0.009 3.969 3.960 -0.000 0.000 0.232 110 G HA3 0.009 3.969 3.960 -0.000 0.000 0.232 110 G C 0.468 175.387 174.900 0.031 0.000 1.116 110 G CA -0.286 44.825 45.100 0.019 0.000 0.767 110 G HN 0.086 nan 8.290 nan 0.000 0.547 111 K N 1.499 121.920 120.400 0.036 0.000 2.211 111 K HA 0.339 4.658 4.320 -0.000 0.000 0.275 111 K C -1.356 175.274 176.600 0.050 0.000 1.024 111 K CA -2.052 54.260 56.287 0.042 0.000 0.887 111 K CB 2.300 34.826 32.500 0.043 0.000 1.084 111 K HN -0.142 nan 8.250 nan 0.000 0.463 112 P HA -0.146 nan 4.420 nan 0.000 0.216 112 P C 0.836 178.162 177.300 0.043 0.000 1.153 112 P CA 1.164 64.294 63.100 0.049 0.000 0.844 112 P CB 0.161 31.886 31.700 0.042 0.000 0.787 113 S N 0.360 116.084 115.700 0.041 0.000 2.365 113 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 113 S C 2.196 176.821 174.600 0.043 0.000 1.039 113 S CA 1.734 59.956 58.200 0.037 0.000 1.033 113 S CB -1.924 61.304 63.200 0.047 0.000 0.887 113 S HN -0.018 nan 8.310 nan 0.000 0.447 114 V N 2.333 122.295 119.914 0.081 0.000 2.283 114 V HA -0.072 4.047 4.120 -0.000 0.000 0.243 114 V C 2.513 178.654 176.094 0.078 0.000 1.039 114 V CA 1.567 63.954 62.300 0.145 0.000 1.016 114 V CB -0.938 30.969 31.823 0.140 0.000 0.650 114 V HN 0.393 nan 8.190 nan 0.000 0.449 115 L N 0.110 121.367 121.223 0.058 0.000 2.042 115 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 115 L C 2.759 179.639 176.870 0.018 0.000 1.076 115 L CA 1.926 56.794 54.840 0.046 0.000 0.749 115 L CB -0.668 41.434 42.059 0.073 0.000 0.893 115 L HN 0.404 nan 8.230 nan 0.000 0.432 116 S N -0.432 115.284 115.700 0.026 0.000 2.370 116 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 116 S C 2.113 176.658 174.600 -0.092 0.000 1.033 116 S CA 1.269 59.515 58.200 0.076 0.000 1.011 116 S CB -0.016 63.228 63.200 0.073 0.000 0.852 116 S HN 0.263 nan 8.310 nan 0.000 0.457 117 K N 0.681 120.909 120.400 -0.287 0.000 2.025 117 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 117 K C 2.179 178.384 176.600 -0.658 0.000 1.049 117 K CA 1.214 57.107 56.287 -0.657 0.000 0.933 117 K CB -0.979 30.739 32.500 -1.304 0.000 0.714 117 K HN 0.351 nan 8.250 nan 0.000 0.438 118 V N 0.901 120.556 119.914 -0.431 0.000 2.343 118 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 118 V C 2.479 178.311 176.094 -0.437 0.000 1.051 118 V CA 2.171 64.240 62.300 -0.385 0.000 1.036 118 V CB -1.024 30.680 31.823 -0.199 0.000 0.654 118 V HN 0.432 nan 8.190 nan 0.000 0.451 119 G N -0.660 108.022 108.800 -0.196 0.000 2.418 119 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 119 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 119 G C 1.660 176.429 174.900 -0.219 0.000 1.158 119 G CA 0.989 46.074 45.100 -0.024 0.000 0.771 119 G HN 0.464 nan 8.290 nan 0.000 0.545 120 K N -0.377 119.634 120.400 -0.647 0.000 2.026 120 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 120 K C 2.433 178.762 176.600 -0.450 0.000 1.048 120 K CA 1.056 56.750 56.287 -0.989 0.000 0.929 120 K CB -0.272 31.593 32.500 -1.060 0.000 0.713 120 K HN 0.233 nan 8.250 nan 0.000 0.439 121 L N 1.100 122.099 121.223 -0.375 0.000 2.012 121 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 121 L C 1.881 178.701 176.870 -0.083 0.000 1.073 121 L CA 1.720 56.432 54.840 -0.213 0.000 0.748 121 L CB -0.774 41.127 42.059 -0.262 0.000 0.891 121 L HN 0.229 nan 8.230 nan 0.000 0.431 122 F N -0.561 119.345 119.950 -0.073 0.000 2.102 122 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 122 F C 2.477 178.319 175.800 0.071 0.000 1.105 122 F CA 0.727 58.753 58.000 0.044 0.000 1.239 122 F CB -0.495 38.577 39.000 0.119 0.000 0.991 122 F HN 0.255 nan 8.300 nan 0.000 0.474 123 A N -0.958 121.972 122.820 0.184 0.000 1.933 123 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 123 A C 2.213 179.828 177.584 0.051 0.000 1.175 123 A CA 1.916 54.023 52.037 0.116 0.000 0.628 123 A CB -1.017 18.028 19.000 0.074 0.000 0.814 123 A HN 0.351 nan 8.150 nan 0.000 0.444 124 S N -0.683 114.989 115.700 -0.046 0.000 2.356 124 S HA -0.122 4.347 4.470 -0.000 0.000 0.223 124 S C 1.921 176.423 174.600 -0.164 0.000 1.032 124 S CA 1.640 59.788 58.200 -0.087 0.000 1.005 124 S CB -0.467 62.677 63.200 -0.093 0.000 0.867 124 S HN 0.287 nan 8.310 nan 0.000 0.449 125 V N 0.738 120.492 119.914 -0.267 0.000 2.343 125 V HA -0.073 4.047 4.120 -0.000 0.000 0.247 125 V C 1.658 177.487 176.094 -0.441 0.000 1.051 125 V CA 1.632 63.631 62.300 -0.501 0.000 1.036 125 V CB -0.746 30.651 31.823 -0.709 0.000 0.654 125 V HN 0.552 nan 8.190 nan 0.000 0.451 126 F N 0.053 119.990 119.950 -0.021 0.000 2.692 126 F HA 0.415 4.942 4.527 -0.000 0.000 0.303 126 F C 1.960 177.750 175.800 -0.018 0.000 1.114 126 F CA 0.194 58.183 58.000 -0.017 0.000 1.361 126 F CB -0.955 38.017 39.000 -0.047 0.000 1.063 126 F HN 0.035 nan 8.300 nan 0.000 0.550 127 A N 0.048 122.930 122.820 0.103 0.000 2.032 127 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 127 A C 1.988 179.658 177.584 0.143 0.000 1.165 127 A CA 1.884 54.004 52.037 0.138 0.000 0.645 127 A CB -0.416 18.656 19.000 0.120 0.000 0.807 127 A HN 0.387 nan 8.150 nan 0.000 0.453 128 E N -0.956 119.301 120.200 0.095 0.000 2.476 128 E HA 0.074 4.424 4.350 -0.000 0.000 0.199 128 E C 0.557 177.200 176.600 0.072 0.000 1.021 128 E CA -0.280 56.167 56.400 0.078 0.000 0.907 128 E CB 0.336 30.064 29.700 0.046 0.000 0.974 128 E HN 0.433 nan 8.360 nan 0.000 0.489 129 R N 0.793 121.348 120.500 0.091 0.000 2.649 129 R HA 0.175 4.515 4.340 -0.000 0.000 0.270 129 R C 0.138 176.457 176.300 0.031 0.000 1.105 129 R CA 0.060 56.203 56.100 0.071 0.000 1.193 129 R CB 0.250 30.611 30.300 0.101 0.000 1.120 129 R HN 0.104 nan 8.270 nan 0.000 0.561 130 E N 1.444 121.650 120.200 0.010 0.000 2.464 130 E HA 0.172 4.522 4.350 -0.000 0.000 0.260 130 E C -0.166 176.414 176.600 -0.034 0.000 1.318 130 E CA -0.199 56.197 56.400 -0.005 0.000 1.571 130 E CB 0.019 29.720 29.700 0.002 0.000 1.525 130 E HN 0.345 nan 8.360 nan 0.000 0.449 131 I N 1.444 121.980 120.570 -0.058 0.000 2.683 131 I HA -0.106 4.064 4.170 -0.000 0.000 0.286 131 I C 1.200 177.267 176.117 -0.084 0.000 1.175 131 I CA 0.546 61.792 61.300 -0.090 0.000 1.429 131 I CB 0.489 38.417 38.000 -0.121 0.000 1.371 131 I HN 0.179 nan 8.210 nan 0.000 0.569 132 D N 4.837 125.189 120.400 -0.080 0.000 2.388 132 D HA 0.188 4.828 4.640 -0.000 0.000 0.208 132 D C -0.021 176.231 176.300 -0.079 0.000 1.035 132 D CA 0.783 54.742 54.000 -0.069 0.000 0.875 132 D CB 1.232 41.999 40.800 -0.055 0.000 0.984 132 D HN 0.207 nan 8.370 nan 0.000 0.508 133 V N 0.931 120.785 119.914 -0.099 0.000 3.000 133 V HA 0.184 4.304 4.120 -0.000 0.000 0.300 133 V C -0.961 175.059 176.094 -0.124 0.000 1.251 133 V CA -0.807 61.431 62.300 -0.103 0.000 0.972 133 V CB 3.129 34.884 31.823 -0.113 0.000 1.065 133 V HN -0.270 nan 8.190 nan 0.000 0.431 134 V N 5.244 125.093 119.914 -0.109 0.000 2.435 134 V HA 0.592 4.712 4.120 -0.000 0.000 0.290 134 V C -0.051 175.975 176.094 -0.113 0.000 1.030 134 V CA -0.371 61.855 62.300 -0.123 0.000 0.881 134 V CB 1.608 33.376 31.823 -0.091 0.000 0.983 134 V HN 0.859 nan 8.190 nan 0.000 0.445 135 M N 4.175 123.692 119.600 -0.139 0.000 2.393 135 M HA 0.698 5.178 4.480 -0.000 0.000 0.316 135 M C -0.694 175.536 176.300 -0.116 0.000 1.087 135 M CA 0.100 55.322 55.300 -0.130 0.000 0.937 135 M CB 2.163 34.667 32.600 -0.160 0.000 1.668 135 M HN 0.776 nan 8.290 nan 0.000 0.438 136 T N 2.334 116.836 114.554 -0.088 0.000 2.787 136 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 136 T C -1.746 172.914 174.700 -0.066 0.000 1.221 136 T CA -0.497 61.558 62.100 -0.074 0.000 1.006 136 T CB 1.756 70.600 68.868 -0.038 0.000 1.328 136 T HN 0.491 nan 8.240 nan 0.000 0.509 137 V N 2.370 122.250 119.914 -0.057 0.000 2.483 137 V HA 0.737 4.857 4.120 -0.000 0.000 0.295 137 V C 0.880 176.969 176.094 -0.009 0.000 1.035 137 V CA -0.823 61.448 62.300 -0.048 0.000 0.896 137 V CB 1.097 32.876 31.823 -0.073 0.000 0.986 137 V HN 1.184 nan 8.190 nan 0.000 0.447 138 A N 3.753 126.573 122.820 -0.001 0.000 2.587 138 A HA 0.325 4.645 4.320 -0.000 0.000 0.233 138 A C 1.071 178.672 177.584 0.029 0.000 1.049 138 A CA 0.889 52.934 52.037 0.013 0.000 0.754 138 A CB 0.059 19.066 19.000 0.013 0.000 0.977 138 A HN 0.954 nan 8.150 nan 0.000 0.509 139 T N 1.077 115.648 114.554 0.029 0.000 3.115 139 T HA 0.076 4.426 4.350 -0.000 0.000 0.256 139 T C 1.792 176.504 174.700 0.021 0.000 0.970 139 T CA 0.559 62.670 62.100 0.019 0.000 1.010 139 T CB -0.036 68.841 68.868 0.014 0.000 1.151 139 T HN 0.675 nan 8.240 nan 0.000 0.479 140 K N 1.111 121.526 120.400 0.026 0.000 2.103 140 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 140 K C 2.137 178.759 176.600 0.038 0.000 1.048 140 K CA 1.368 57.669 56.287 0.023 0.000 0.930 140 K CB -0.237 32.276 32.500 0.022 0.000 0.716 140 K HN 0.305 nan 8.250 nan 0.000 0.444 141 G N 0.526 109.356 108.800 0.049 0.000 2.848 141 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.208 141 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.208 141 G C 1.267 176.202 174.900 0.060 0.000 1.152 141 G CA 0.031 45.167 45.100 0.060 0.000 0.789 141 G HN 0.133 nan 8.290 nan 0.000 0.531 142 I N 1.262 121.860 120.570 0.047 0.000 2.163 142 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 142 I C -0.065 176.110 176.117 0.098 0.000 1.085 142 I CA 1.060 62.392 61.300 0.052 0.000 1.347 142 I CB -0.833 37.182 38.000 0.025 0.000 1.044 142 I HN 0.102 nan 8.210 nan 0.000 0.408 143 P HA -0.170 nan 4.420 nan 0.000 0.216 143 P C 2.007 179.408 177.300 0.167 0.000 1.150 143 P CA 1.385 64.572 63.100 0.145 0.000 0.837 143 P CB 0.038 31.795 31.700 0.096 0.000 0.786 144 L N -1.020 120.285 121.223 0.136 0.000 2.012 144 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 144 L C 2.380 179.351 176.870 0.168 0.000 1.073 144 L CA 1.839 56.776 54.840 0.162 0.000 0.748 144 L CB -0.955 41.215 42.059 0.184 0.000 0.891 144 L HN -0.021 nan 8.230 nan 0.000 0.431 145 A N -1.079 121.819 122.820 0.130 0.000 1.898 145 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 145 A C 2.127 179.774 177.584 0.104 0.000 1.181 145 A CA 1.583 53.672 52.037 0.087 0.000 0.620 145 A CB -0.925 18.102 19.000 0.046 0.000 0.819 145 A HN 0.522 nan 8.150 nan 0.000 0.442 146 Y N 0.837 121.154 120.300 0.029 0.000 2.181 146 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 146 Y C 2.572 178.496 175.900 0.040 0.000 1.146 146 Y CA 1.075 59.185 58.100 0.017 0.000 1.164 146 Y CB -0.639 37.823 38.460 0.004 0.000 0.982 146 Y HN 0.300 nan 8.280 nan 0.000 0.515 147 A N 0.661 123.417 122.820 -0.107 0.000 1.877 147 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 147 A C 2.474 180.057 177.584 -0.001 0.000 1.186 147 A CA 2.119 54.076 52.037 -0.133 0.000 0.620 147 A CB -1.543 17.494 19.000 0.063 0.000 0.822 147 A HN 0.615 nan 8.150 nan 0.000 0.443 148 A N -0.197 122.678 122.820 0.092 0.000 1.902 148 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 148 A C 2.506 180.126 177.584 0.059 0.000 1.181 148 A CA 2.065 54.199 52.037 0.162 0.000 0.623 148 A CB -1.043 18.084 19.000 0.213 0.000 0.818 148 A HN 1.104 nan 8.150 nan 0.000 0.443 149 A N 0.392 123.185 122.820 -0.046 0.000 1.978 149 A HA -0.113 4.206 4.320 -0.000 0.000 0.220 149 A C 2.485 179.978 177.584 -0.152 0.000 1.170 149 A CA 2.366 54.351 52.037 -0.087 0.000 0.636 149 A CB -0.929 18.039 19.000 -0.054 0.000 0.810 149 A HN 1.020 nan 8.150 nan 0.000 0.448 150 S N -1.694 113.813 115.700 -0.322 0.000 2.406 150 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 150 S C 1.805 176.226 174.600 -0.297 0.000 1.020 150 S CA 1.240 59.201 58.200 -0.397 0.000 0.965 150 S CB -0.765 62.021 63.200 -0.691 0.000 0.798 150 S HN 0.586 nan 8.310 nan 0.000 0.488 151 Y N 0.500 120.727 120.300 -0.122 0.000 2.395 151 Y HA 0.258 4.808 4.550 -0.000 0.000 0.293 151 Y C 1.989 177.893 175.900 0.006 0.000 1.123 151 Y CA 0.326 58.403 58.100 -0.040 0.000 1.227 151 Y CB -0.021 38.419 38.460 -0.033 0.000 1.012 151 Y HN 0.262 nan 8.280 nan 0.000 0.552 152 L N -0.031 121.219 121.223 0.045 0.000 2.509 152 L HA 0.022 4.362 4.340 -0.000 0.000 0.222 152 L C 0.475 177.251 176.870 -0.156 0.000 1.123 152 L CA 0.556 55.282 54.840 -0.191 0.000 0.856 152 L CB -1.427 40.522 42.059 -0.183 0.000 0.985 152 L HN 0.301 nan 8.230 nan 0.000 0.456 153 N N -0.066 118.601 118.700 -0.056 0.000 2.727 153 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 153 N C -0.603 174.878 175.510 -0.048 0.000 1.040 153 N CA 0.888 53.916 53.050 -0.038 0.000 0.712 153 N CB -0.886 37.617 38.487 0.026 0.000 0.912 153 N HN 0.180 nan 8.380 nan 0.000 0.545 154 V N -2.993 116.883 119.914 -0.063 0.000 3.102 154 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 154 V C -2.216 173.859 176.094 -0.033 0.000 1.135 154 V CA -2.021 60.247 62.300 -0.053 0.000 1.022 154 V CB 1.846 33.623 31.823 -0.077 0.000 1.056 154 V HN -0.001 nan 8.190 nan 0.000 0.436 155 P HA 0.247 nan 4.420 nan 0.000 0.267 155 P C -0.532 176.762 177.300 -0.011 0.000 1.200 155 P CA 0.028 63.123 63.100 -0.009 0.000 0.772 155 P CB 0.576 32.262 31.700 -0.023 0.000 0.855 156 V N 3.251 123.178 119.914 0.023 0.000 2.481 156 V HA 0.246 4.366 4.120 -0.000 0.000 0.286 156 V C 0.312 176.394 176.094 -0.020 0.000 1.042 156 V CA -0.473 61.835 62.300 0.014 0.000 0.928 156 V CB 1.818 33.691 31.823 0.083 0.000 0.986 156 V HN 0.225 nan 8.190 nan 0.000 0.462 157 V N 6.364 126.247 119.914 -0.053 0.000 2.448 157 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 157 V C -0.256 175.796 176.094 -0.071 0.000 1.025 157 V CA -0.393 61.862 62.300 -0.076 0.000 0.859 157 V CB 1.763 33.510 31.823 -0.126 0.000 0.988 157 V HN 0.674 nan 8.190 nan 0.000 0.431 158 I N 5.380 125.917 120.570 -0.055 0.000 2.328 158 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 158 I C -0.148 175.942 176.117 -0.045 0.000 1.012 158 I CA -0.685 60.588 61.300 -0.044 0.000 1.195 158 I CB 1.733 39.717 38.000 -0.027 0.000 1.350 158 I HN 0.256 nan 8.210 nan 0.000 0.464 159 V N 6.681 126.562 119.914 -0.055 0.000 2.555 159 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 159 V C 0.597 176.678 176.094 -0.022 0.000 1.044 159 V CA -0.589 61.681 62.300 -0.049 0.000 1.026 159 V CB 0.718 32.492 31.823 -0.082 0.000 0.981 159 V HN 0.551 nan 8.190 nan 0.000 0.480 160 R N 4.268 124.768 120.500 0.000 0.000 2.401 160 R HA 0.117 4.457 4.340 -0.000 0.000 0.299 160 R C 1.262 177.587 176.300 0.042 0.000 1.064 160 R CA -0.117 55.995 56.100 0.020 0.000 1.000 160 R CB 0.134 30.451 30.300 0.028 0.000 0.973 160 R HN 0.815 nan 8.270 nan 0.000 0.438 161 K N 1.921 122.357 120.400 0.060 0.000 2.418 161 K HA -0.035 4.285 4.320 -0.000 0.000 0.195 161 K C 0.373 177.043 176.600 0.116 0.000 1.035 161 K CA 0.250 56.612 56.287 0.126 0.000 1.003 161 K CB 0.304 32.883 32.500 0.132 0.000 0.793 161 K HN 0.429 nan 8.250 nan 0.000 0.494 162 D N 1.242 121.684 120.400 0.070 0.000 1.719 162 D HA -0.112 4.528 4.640 -0.000 0.000 0.251 162 D C -0.052 176.279 176.300 0.053 0.000 1.082 162 D CA 0.832 54.862 54.000 0.051 0.000 0.933 162 D CB 0.092 40.913 40.800 0.035 0.000 1.408 162 D HN 0.282 nan 8.370 nan 0.000 0.475 168 G N 1.009 109.797 108.800 -0.020 0.000 2.320 168 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.242 168 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.242 168 G C 0.979 175.856 174.900 -0.039 0.000 1.033 168 G CA 1.063 46.144 45.100 -0.032 0.000 0.620 168 G HN 0.760 nan 8.290 nan 0.000 0.517 169 S N -0.441 115.245 115.700 -0.023 0.000 2.605 169 S HA 0.545 5.015 4.470 -0.000 0.000 0.217 169 S C 0.486 175.081 174.600 -0.009 0.000 0.958 169 S CA 1.110 59.300 58.200 -0.018 0.000 0.919 169 S CB 0.572 63.769 63.200 -0.004 0.000 0.780 169 S HN 0.727 nan 8.310 nan 0.000 0.507 170 T N 1.509 116.053 114.554 -0.017 0.000 2.971 170 T HA 0.470 4.819 4.350 -0.000 0.000 0.304 170 T C -1.079 173.613 174.700 -0.015 0.000 1.038 170 T CA -0.480 61.625 62.100 0.008 0.000 1.007 170 T CB 1.924 70.805 68.868 0.023 0.000 1.055 170 T HN 0.044 nan 8.240 nan 0.000 0.451 171 V N 3.356 123.273 119.914 0.005 0.000 2.383 171 V HA 0.537 4.657 4.120 -0.000 0.000 0.275 171 V C 0.158 176.282 176.094 0.050 0.000 1.036 171 V CA -0.335 61.958 62.300 -0.012 0.000 0.889 171 V CB 1.464 33.260 31.823 -0.044 0.000 0.985 171 V HN 0.937 nan 8.190 nan 0.000 0.459 172 S N 5.787 121.505 115.700 0.031 0.000 2.503 172 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 172 S C -0.724 173.908 174.600 0.053 0.000 1.087 172 S CA -0.503 57.727 58.200 0.049 0.000 1.042 172 S CB 1.414 64.639 63.200 0.041 0.000 1.043 172 S HN 0.454 nan 8.310 nan 0.000 0.489 173 I N 3.253 123.868 120.570 0.075 0.000 2.569 173 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 173 I C -0.702 175.506 176.117 0.152 0.000 1.088 173 I CA -0.769 60.581 61.300 0.083 0.000 1.047 173 I CB 2.032 40.065 38.000 0.055 0.000 1.237 173 I HN 0.501 nan 8.210 nan 0.000 0.421 174 N N 6.288 125.069 118.700 0.134 0.000 2.529 174 N HA 0.488 5.228 4.740 -0.000 0.000 0.278 174 N C -0.836 174.823 175.510 0.248 0.000 1.146 174 N CA 0.072 53.217 53.050 0.158 0.000 0.980 174 N CB 1.171 39.700 38.487 0.070 0.000 1.124 174 N HN 0.564 nan 8.380 nan 0.000 0.458 175 Y N -2.700 117.606 120.300 0.009 0.000 2.689 175 Y HA 0.634 5.184 4.550 -0.000 0.000 0.333 175 Y C -1.679 174.227 175.900 0.011 0.000 1.208 175 Y CA -1.206 56.899 58.100 0.008 0.000 1.055 175 Y CB 0.784 39.248 38.460 0.007 0.000 1.304 175 Y HN 0.107 nan 8.280 nan 0.000 0.455 176 V N 3.179 123.062 119.914 -0.051 0.000 2.409 176 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 176 V C -0.177 175.918 176.094 0.003 0.000 1.020 176 V CA -0.118 62.103 62.300 -0.132 0.000 0.848 176 V CB 1.511 33.312 31.823 -0.035 0.000 0.990 176 V HN 0.999 nan 8.190 nan 0.000 0.430 177 S N 3.718 119.386 115.700 -0.053 0.000 2.730 177 S HA 0.537 5.007 4.470 -0.000 0.000 0.284 177 S C 1.319 175.984 174.600 0.109 0.000 1.153 177 S CA 0.111 58.382 58.200 0.118 0.000 0.995 177 S CB 1.626 64.934 63.200 0.179 0.000 1.058 177 S HN 0.899 nan 8.310 nan 0.000 0.552 178 G N 0.264 109.175 108.800 0.185 0.000 2.484 178 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 178 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 178 G C 1.304 176.372 174.900 0.280 0.000 1.130 178 G CA 0.624 45.862 45.100 0.231 0.000 0.784 178 G HN 0.942 nan 8.290 nan 0.000 0.543 179 S N -0.304 115.528 115.700 0.220 0.000 2.527 179 S HA 0.256 4.726 4.470 -0.000 0.000 0.222 179 S C 0.794 175.410 174.600 0.027 0.000 0.985 179 S CA 0.431 58.676 58.200 0.075 0.000 0.921 179 S CB -0.007 63.155 63.200 -0.063 0.000 0.772 179 S HN 0.486 nan 8.310 nan 0.000 0.529 180 S N 0.370 116.088 115.700 0.029 0.000 2.565 180 S HA 0.475 4.945 4.470 -0.000 0.000 0.269 180 S C -0.580 174.016 174.600 -0.006 0.000 1.153 180 S CA -1.021 57.179 58.200 0.001 0.000 0.835 180 S CB 1.016 64.199 63.200 -0.027 0.000 1.122 180 S HN 0.039 nan 8.310 nan 0.000 0.462 181 N N 0.953 119.648 118.700 -0.008 0.000 2.467 181 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 181 N C 0.672 176.160 175.510 -0.036 0.000 1.106 181 N CA 0.058 53.100 53.050 -0.014 0.000 0.892 181 N CB -0.024 38.461 38.487 -0.004 0.000 0.969 181 N HN 0.598 nan 8.380 nan 0.000 0.454 182 R N 1.683 122.154 120.500 -0.049 0.000 2.543 182 R HA 0.115 4.455 4.340 -0.000 0.000 0.277 182 R C -0.372 175.862 176.300 -0.110 0.000 1.074 182 R CA -0.109 55.952 56.100 -0.065 0.000 1.076 182 R CB 0.182 30.448 30.300 -0.057 0.000 0.993 182 R HN 0.050 nan 8.270 nan 0.000 0.459 183 I N 3.895 124.405 120.570 -0.100 0.000 2.471 183 I HA 0.001 4.171 4.170 -0.000 0.000 0.286 183 I C 0.717 176.725 176.117 -0.181 0.000 1.079 183 I CA 0.245 61.461 61.300 -0.140 0.000 1.398 183 I CB 0.860 38.814 38.000 -0.076 0.000 1.403 183 I HN 0.528 nan 8.210 nan 0.000 0.530 184 Q N 3.877 123.465 119.800 -0.354 0.000 2.306 184 Q HA 0.557 4.896 4.340 -0.000 0.000 0.269 184 Q C -0.886 175.038 176.000 -0.127 0.000 1.053 184 Q CA -0.817 54.797 55.803 -0.315 0.000 0.879 184 Q CB 2.180 30.616 28.738 -0.505 0.000 1.344 184 Q HN 0.510 nan 8.270 nan 0.000 0.464 185 T N 1.776 116.384 114.554 0.091 0.000 2.906 185 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 185 T C -0.483 174.381 174.700 0.273 0.000 1.002 185 T CA -0.625 61.596 62.100 0.202 0.000 0.988 185 T CB 0.370 69.295 68.868 0.094 0.000 0.972 185 T HN 0.484 nan 8.240 nan 0.000 0.447 186 M N 1.824 121.608 119.600 0.306 0.000 2.342 186 M HA 0.833 5.313 4.480 -0.000 0.000 0.332 186 M C 0.001 176.341 176.300 0.068 0.000 1.166 186 M CA -0.499 54.870 55.300 0.115 0.000 1.086 186 M CB 1.196 33.716 32.600 -0.133 0.000 1.541 186 M HN 0.517 nan 8.290 nan 0.000 0.462 187 S N 2.050 117.780 115.700 0.050 0.000 2.607 187 S HA 0.878 5.347 4.470 -0.000 0.000 0.273 187 S C -1.512 173.126 174.600 0.063 0.000 1.148 187 S CA -0.932 57.306 58.200 0.063 0.000 0.833 187 S CB 2.177 65.414 63.200 0.062 0.000 1.130 187 S HN 0.913 nan 8.310 nan 0.000 0.470 188 L N 1.402 122.693 121.223 0.113 0.000 2.543 188 L HA 0.799 5.139 4.340 -0.000 0.000 0.265 188 L C -0.139 176.854 176.870 0.205 0.000 0.945 188 L CA -0.240 54.679 54.840 0.131 0.000 0.869 188 L CB 1.581 43.711 42.059 0.118 0.000 1.294 188 L HN 1.254 nan 8.230 nan 0.000 0.405 189 A N 3.770 126.673 122.820 0.138 0.000 2.511 189 A HA 0.220 4.540 4.320 -0.000 0.000 0.242 189 A C 1.022 178.749 177.584 0.238 0.000 1.069 189 A CA 0.224 52.340 52.037 0.132 0.000 0.763 189 A CB 0.111 19.156 19.000 0.075 0.000 1.001 189 A HN 0.911 nan 8.150 nan 0.000 0.498 190 K N 0.605 121.105 120.400 0.166 0.000 2.211 190 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 190 K C 2.067 178.805 176.600 0.231 0.000 1.047 190 K CA 1.945 58.340 56.287 0.180 0.000 0.935 190 K CB -0.073 32.409 32.500 -0.029 0.000 0.728 190 K HN 0.828 nan 8.250 nan 0.000 0.452 191 R N -0.663 119.915 120.500 0.131 0.000 2.275 191 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 191 R C 1.336 177.681 176.300 0.076 0.000 0.989 191 R CA 1.026 57.179 56.100 0.089 0.000 1.016 191 R CB 0.091 30.421 30.300 0.049 0.000 0.918 191 R HN -0.119 nan 8.270 nan 0.000 0.473 192 S N 0.019 115.771 115.700 0.086 0.000 2.489 192 S HA 0.181 4.651 4.470 -0.000 0.000 0.228 192 S C 0.568 175.144 174.600 -0.040 0.000 0.995 192 S CA 0.485 58.695 58.200 0.017 0.000 0.934 192 S CB 0.074 63.275 63.200 0.002 0.000 0.771 192 S HN 0.321 nan 8.310 nan 0.000 0.522 193 M N 0.916 120.502 119.600 -0.023 0.000 2.365 193 M HA 0.292 4.772 4.480 -0.000 0.000 0.287 193 M C -1.579 174.733 176.300 0.020 0.000 1.154 193 M CA -0.439 54.787 55.300 -0.122 0.000 0.941 193 M CB 2.196 34.526 32.600 -0.449 0.000 1.704 193 M HN -0.181 nan 8.290 nan 0.000 0.479 194 K N 1.600 122.003 120.400 0.004 0.000 2.270 194 K HA 0.258 4.577 4.320 -0.000 0.000 0.276 194 K C 0.132 176.785 176.600 0.088 0.000 1.023 194 K CA -0.028 56.291 56.287 0.054 0.000 0.955 194 K CB 1.034 33.545 32.500 0.019 0.000 0.975 194 K HN 0.719 nan 8.250 nan 0.000 0.471 195 T N -0.225 114.405 114.554 0.127 0.000 2.900 195 T HA 0.242 4.592 4.350 -0.000 0.000 0.307 195 T C 1.086 175.824 174.700 0.063 0.000 1.065 195 T CA 0.314 62.490 62.100 0.127 0.000 1.105 195 T CB 0.921 69.848 68.868 0.098 0.000 0.979 195 T HN 0.833 nan 8.240 nan 0.000 0.544 196 G N 1.964 110.797 108.800 0.055 0.000 2.184 196 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 196 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 196 G C 0.365 175.269 174.900 0.007 0.000 0.975 196 G CA 0.227 45.343 45.100 0.026 0.000 0.642 196 G HN 1.104 nan 8.290 nan 0.000 0.536 197 S N 0.580 116.279 115.700 -0.003 0.000 2.568 197 S HA 0.354 4.824 4.470 -0.000 0.000 0.282 197 S C 0.409 174.983 174.600 -0.045 0.000 1.338 197 S CA -0.121 58.059 58.200 -0.034 0.000 1.045 197 S CB 0.582 63.742 63.200 -0.067 0.000 0.873 197 S HN 0.425 nan 8.310 nan 0.000 0.516 198 N N 1.713 120.382 118.700 -0.053 0.000 2.426 198 N HA 0.397 5.137 4.740 -0.000 0.000 0.257 198 N C -1.133 174.320 175.510 -0.096 0.000 1.002 198 N CA -0.189 52.824 53.050 -0.063 0.000 0.942 198 N CB 1.110 39.566 38.487 -0.050 0.000 1.112 198 N HN 0.218 nan 8.380 nan 0.000 0.499 199 V N 2.977 122.822 119.914 -0.116 0.000 2.495 199 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 199 V C -0.390 175.584 176.094 -0.201 0.000 1.031 199 V CA -0.962 61.247 62.300 -0.152 0.000 0.871 199 V CB 1.829 33.561 31.823 -0.152 0.000 0.988 199 V HN 0.413 nan 8.190 nan 0.000 0.432 200 L N 6.749 127.825 121.223 -0.246 0.000 2.264 200 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 200 L C -0.413 176.261 176.870 -0.327 0.000 1.044 200 L CA 0.353 54.969 54.840 -0.373 0.000 0.807 200 L CB 0.719 42.518 42.059 -0.434 0.000 1.192 200 L HN 0.531 nan 8.230 nan 0.000 0.425 201 I N 6.172 126.539 120.570 -0.338 0.000 2.342 201 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 201 I C -0.363 175.569 176.117 -0.309 0.000 1.010 201 I CA -0.247 60.895 61.300 -0.264 0.000 1.308 201 I CB 1.023 38.900 38.000 -0.206 0.000 1.400 201 I HN 0.443 nan 8.210 nan 0.000 0.488 202 I N 5.284 125.710 120.570 -0.241 0.000 2.509 202 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 202 I C -0.697 175.351 176.117 -0.114 0.000 1.020 202 I CA -0.384 60.776 61.300 -0.235 0.000 1.088 202 I CB 1.739 39.629 38.000 -0.183 0.000 1.267 202 I HN 0.472 nan 8.210 nan 0.000 0.430 203 D N 2.724 123.082 120.400 -0.070 0.000 2.661 203 D HA 0.250 4.890 4.640 -0.000 0.000 0.228 203 D C 0.415 176.765 176.300 0.084 0.000 1.183 203 D CA -0.296 53.702 54.000 -0.002 0.000 0.844 203 D CB 2.333 43.107 40.800 -0.044 0.000 1.555 203 D HN 0.557 nan 8.370 nan 0.000 0.453 204 D N 0.894 121.365 120.400 0.117 0.000 2.120 204 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 204 D C 0.393 176.833 176.300 0.233 0.000 0.972 204 D CA 0.435 54.536 54.000 0.168 0.000 0.837 204 D CB 0.326 41.214 40.800 0.147 0.000 0.989 204 D HN 0.249 nan 8.370 nan 0.000 0.469 205 F N 0.780 120.755 119.950 0.042 0.000 2.671 205 F HA 0.401 4.928 4.527 -0.000 0.000 0.332 205 F C -1.197 174.603 175.800 -0.001 0.000 1.189 205 F CA -1.200 56.815 58.000 0.025 0.000 0.988 205 F CB 1.779 40.809 39.000 0.049 0.000 1.258 205 F HN -0.232 nan 8.300 nan 0.000 0.471 206 M N 7.318 126.553 119.600 -0.609 0.000 2.069 206 M HA 0.263 4.743 4.480 -0.000 0.000 0.349 206 M C 0.152 175.905 176.300 -0.912 0.000 1.194 206 M CA -0.195 54.754 55.300 -0.585 0.000 1.081 206 M CB 1.043 33.383 32.600 -0.433 0.000 1.500 206 M HN 0.799 nan 8.290 nan 0.000 0.438 207 K N 4.518 124.464 120.400 -0.757 0.000 2.019 207 K HA 0.226 4.546 4.320 -0.000 0.000 0.209 207 K C 1.171 177.609 176.600 -0.270 0.000 1.032 207 K CA 2.051 58.012 56.287 -0.543 0.000 0.947 207 K CB 0.026 32.436 32.500 -0.149 0.000 0.757 207 K HN 0.744 nan 8.250 nan 0.000 0.444 208 A N -1.780 120.952 122.820 -0.147 0.000 2.259 208 A HA 0.421 4.741 4.320 -0.000 0.000 0.213 208 A C 1.257 178.786 177.584 -0.091 0.000 1.209 208 A CA 0.627 52.611 52.037 -0.087 0.000 0.910 208 A CB 0.400 19.387 19.000 -0.022 0.000 0.946 208 A HN 0.615 nan 8.150 nan 0.000 0.497 209 G N -1.582 107.150 108.800 -0.114 0.000 2.176 209 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.232 209 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.232 209 G C 1.350 176.224 174.900 -0.045 0.000 0.986 209 G CA 0.685 45.714 45.100 -0.118 0.000 0.643 209 G HN 1.241 nan 8.290 nan 0.000 0.522 210 G N 0.065 108.875 108.800 0.017 0.000 2.440 210 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.218 210 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.218 210 G C 1.655 176.628 174.900 0.122 0.000 1.154 210 G CA 2.454 47.611 45.100 0.093 0.000 0.767 210 G HN 0.641 nan 8.290 nan 0.000 0.552 211 T N 1.102 115.715 114.554 0.099 0.000 2.708 211 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 211 T C 2.386 176.995 174.700 -0.151 0.000 1.037 211 T CA 0.949 63.021 62.100 -0.047 0.000 1.146 211 T CB -0.133 68.746 68.868 0.018 0.000 0.865 211 T HN 0.213 nan 8.240 nan 0.000 0.435 212 I N 1.378 121.882 120.570 -0.110 0.000 2.315 212 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 212 I C 2.507 178.562 176.117 -0.103 0.000 1.117 212 I CA 0.835 62.059 61.300 -0.126 0.000 1.404 212 I CB -0.229 37.683 38.000 -0.146 0.000 1.071 212 I HN 0.177 nan 8.210 nan 0.000 0.419 213 N N 0.855 119.512 118.700 -0.071 0.000 2.166 213 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 213 N C 1.892 177.375 175.510 -0.045 0.000 1.019 213 N CA 1.550 54.577 53.050 -0.039 0.000 0.856 213 N CB -0.448 38.035 38.487 -0.007 0.000 0.993 213 N HN 0.446 nan 8.380 nan 0.000 0.426 214 G N 1.193 109.944 108.800 -0.082 0.000 2.446 214 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 214 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 214 G C 1.659 176.475 174.900 -0.140 0.000 1.168 214 G CA 0.590 45.610 45.100 -0.133 0.000 0.771 214 G HN 0.232 nan 8.290 nan 0.000 0.551 215 M N 0.004 119.500 119.600 -0.172 0.000 2.117 215 M HA 0.029 4.509 4.480 -0.000 0.000 0.262 215 M C 2.617 178.868 176.300 -0.083 0.000 1.065 215 M CA 1.156 56.375 55.300 -0.135 0.000 1.114 215 M CB -0.409 32.100 32.600 -0.151 0.000 1.361 215 M HN 0.198 nan 8.290 nan 0.000 0.408 216 I N 0.470 120.998 120.570 -0.071 0.000 2.208 216 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 216 I C 1.715 177.823 176.117 -0.014 0.000 1.097 216 I CA 1.713 62.988 61.300 -0.041 0.000 1.363 216 I CB -0.704 37.277 38.000 -0.032 0.000 1.051 216 I HN 0.439 nan 8.210 nan 0.000 0.413 217 N N 0.754 119.448 118.700 -0.011 0.000 2.142 217 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 217 N C 1.951 177.480 175.510 0.032 0.000 1.023 217 N CA 0.653 53.710 53.050 0.011 0.000 0.852 217 N CB -0.093 38.402 38.487 0.014 0.000 0.998 217 N HN 0.213 nan 8.380 nan 0.000 0.424 218 L N 1.208 122.449 121.223 0.029 0.000 2.043 218 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 218 L C 1.885 178.863 176.870 0.180 0.000 1.075 218 L CA 1.285 56.181 54.840 0.093 0.000 0.752 218 L CB -0.190 41.901 42.059 0.054 0.000 0.891 218 L HN 0.235 nan 8.230 nan 0.000 0.432 219 L N -0.822 120.454 121.223 0.089 0.000 2.131 219 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 219 L C 2.060 179.008 176.870 0.131 0.000 1.092 219 L CA 1.530 56.427 54.840 0.095 0.000 0.759 219 L CB -0.734 41.323 42.059 -0.004 0.000 0.903 219 L HN 0.332 nan 8.230 nan 0.000 0.435 220 D N -0.135 120.313 120.400 0.080 0.000 2.133 220 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 220 D C 2.142 178.476 176.300 0.057 0.000 0.997 220 D CA 1.111 55.145 54.000 0.057 0.000 0.840 220 D CB 0.116 40.935 40.800 0.032 0.000 0.947 220 D HN 0.258 nan 8.370 nan 0.000 0.452 221 E N -0.688 119.552 120.200 0.066 0.000 2.204 221 E HA -0.112 4.237 4.350 -0.000 0.000 0.194 221 E C 1.282 177.812 176.600 -0.117 0.000 0.989 221 E CA 0.553 56.931 56.400 -0.036 0.000 0.824 221 E CB -0.067 29.585 29.700 -0.081 0.000 0.756 221 E HN 0.440 nan 8.360 nan 0.000 0.477 222 F N 0.767 120.706 119.950 -0.020 0.000 2.765 222 F HA 0.154 4.681 4.527 -0.000 0.000 0.302 222 F C 0.935 176.724 175.800 -0.018 0.000 1.111 222 F CA -0.179 57.809 58.000 -0.019 0.000 1.359 222 F CB -0.061 38.925 39.000 -0.024 0.000 1.097 222 F HN -0.101 nan 8.300 nan 0.000 0.577 223 N N 0.945 119.716 118.700 0.117 0.000 2.710 223 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 223 N C -0.102 175.455 175.510 0.078 0.000 1.059 223 N CA 0.605 53.698 53.050 0.073 0.000 0.720 223 N CB -0.638 37.874 38.487 0.041 0.000 0.983 223 N HN 0.304 nan 8.380 nan 0.000 0.544 224 A N 0.199 123.077 122.820 0.096 0.000 2.269 224 A HA 0.662 4.982 4.320 -0.000 0.000 0.319 224 A C 0.293 177.883 177.584 0.010 0.000 1.110 224 A CA -0.505 51.557 52.037 0.041 0.000 0.847 224 A CB 0.700 19.705 19.000 0.009 0.000 1.161 224 A HN 0.342 nan 8.150 nan 0.000 0.497 225 N N -0.268 118.422 118.700 -0.016 0.000 2.370 225 N HA 0.404 5.144 4.740 -0.000 0.000 0.303 225 N C -1.127 174.355 175.510 -0.046 0.000 1.103 225 N CA -0.447 52.590 53.050 -0.021 0.000 0.848 225 N CB 1.864 40.341 38.487 -0.017 0.000 1.235 225 N HN 0.264 nan 8.380 nan 0.000 0.496 226 V N 1.842 121.730 119.914 -0.043 0.000 2.387 226 V HA 0.171 4.291 4.120 -0.000 0.000 0.260 226 V C 1.347 177.401 176.094 -0.067 0.000 1.054 226 V CA -0.112 62.148 62.300 -0.067 0.000 0.967 226 V CB 0.266 32.060 31.823 -0.050 0.000 1.036 226 V HN 0.858 nan 8.190 nan 0.000 0.481 227 A N 4.090 126.845 122.820 -0.108 0.000 2.072 227 A HA 0.608 4.928 4.320 -0.000 0.000 0.216 227 A C 1.116 178.627 177.584 -0.121 0.000 1.156 227 A CA 0.924 52.904 52.037 -0.095 0.000 0.701 227 A CB 0.051 18.982 19.000 -0.115 0.000 0.816 227 A HN 1.170 nan 8.150 nan 0.000 0.458 228 G N -1.652 106.999 108.800 -0.249 0.000 2.355 228 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 228 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 228 G C -1.623 172.985 174.900 -0.486 0.000 1.507 228 G CA -0.636 44.228 45.100 -0.393 0.000 0.823 228 G HN 0.258 nan 8.290 nan 0.000 0.569 229 I N 0.319 120.672 120.570 -0.362 0.000 2.571 229 I HA 0.638 4.807 4.170 -0.000 0.000 0.289 229 I C 0.225 176.235 176.117 -0.179 0.000 1.115 229 I CA -0.752 60.396 61.300 -0.252 0.000 1.045 229 I CB 2.543 40.523 38.000 -0.034 0.000 1.238 229 I HN 0.826 nan 8.210 nan 0.000 0.424 230 G N 4.823 113.398 108.800 -0.374 0.000 2.617 230 G HA2 0.711 4.670 3.960 -0.000 0.000 0.306 230 G HA3 0.711 4.670 3.960 -0.000 0.000 0.306 230 G C -1.242 173.485 174.900 -0.288 0.000 1.360 230 G CA -0.668 44.179 45.100 -0.421 0.000 0.983 230 G HN 0.546 nan 8.290 nan 0.000 0.496 231 V N 1.807 121.776 119.914 0.091 0.000 2.789 231 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 231 V C 0.839 177.147 176.094 0.357 0.000 1.073 231 V CA -0.819 61.587 62.300 0.176 0.000 0.921 231 V CB 1.644 33.488 31.823 0.034 0.000 1.009 231 V HN 0.763 nan 8.190 nan 0.000 0.426 232 L N 5.064 126.478 121.223 0.319 0.000 2.005 232 L HA 0.277 4.617 4.340 -0.000 0.000 0.207 232 L C 0.642 177.607 176.870 0.158 0.000 1.072 232 L CA 2.210 57.182 54.840 0.221 0.000 0.744 232 L CB 0.221 42.380 42.059 0.167 0.000 0.895 232 L HN 0.651 nan 8.230 nan 0.000 0.433 233 V N 0.923 120.940 119.914 0.171 0.000 2.531 233 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 233 V C -0.668 175.462 176.094 0.060 0.000 1.034 233 V CA -0.752 61.651 62.300 0.172 0.000 0.865 233 V CB 1.457 33.461 31.823 0.301 0.000 0.995 233 V HN 0.430 nan 8.190 nan 0.000 0.424 234 E N 3.792 124.007 120.200 0.026 0.000 2.179 234 E HA 0.793 5.143 4.350 -0.000 0.000 0.275 234 E C -0.310 176.230 176.600 -0.100 0.000 0.945 234 E CA -0.792 55.535 56.400 -0.121 0.000 0.792 234 E CB 2.081 31.782 29.700 0.001 0.000 1.125 234 E HN 0.756 nan 8.360 nan 0.000 0.397 235 A N 3.572 126.229 122.820 -0.271 0.000 2.454 235 A HA 0.073 4.393 4.320 -0.000 0.000 0.260 235 A C 0.203 177.756 177.584 -0.051 0.000 1.106 235 A CA -0.293 51.678 52.037 -0.110 0.000 0.780 235 A CB 0.077 18.976 19.000 -0.169 0.000 1.044 235 A HN 0.823 nan 8.150 nan 0.000 0.498 236 E N 0.789 120.994 120.200 0.008 0.000 2.452 236 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 236 E C 1.281 177.884 176.600 0.005 0.000 0.987 236 E CA 1.350 57.763 56.400 0.021 0.000 0.926 236 E CB 0.214 29.933 29.700 0.032 0.000 0.934 236 E HN 1.263 nan 8.360 nan 0.000 0.452 237 G N 2.201 111.007 108.800 0.011 0.000 2.176 237 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 237 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 237 G C 0.210 175.104 174.900 -0.010 0.000 0.986 237 G CA -0.039 45.063 45.100 0.004 0.000 0.643 237 G HN 0.526 nan 8.290 nan 0.000 0.522 238 V N 2.104 122.003 119.914 -0.025 0.000 2.557 238 V HA 0.185 4.305 4.120 -0.000 0.000 0.301 238 V C 0.697 176.795 176.094 0.006 0.000 1.026 238 V CA 0.313 62.589 62.300 -0.041 0.000 1.137 238 V CB 1.350 33.125 31.823 -0.080 0.000 0.917 238 V HN 0.377 nan 8.190 nan 0.000 0.484 239 D N 4.690 125.091 120.400 0.002 0.000 2.359 239 D HA 0.073 4.713 4.640 -0.000 0.000 0.250 239 D C 1.003 177.329 176.300 0.045 0.000 1.264 239 D CA -0.229 53.785 54.000 0.023 0.000 0.911 239 D CB 1.040 41.849 40.800 0.015 0.000 1.056 239 D HN 0.649 nan 8.370 nan 0.000 0.499 240 E N 2.429 122.675 120.200 0.077 0.000 2.409 240 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 240 E C 1.638 178.298 176.600 0.101 0.000 1.024 240 E CA 0.307 56.786 56.400 0.132 0.000 0.861 240 E CB 0.111 29.898 29.700 0.146 0.000 0.788 240 E HN 0.243 nan 8.360 nan 0.000 0.521 241 R N 0.601 121.139 120.500 0.062 0.000 2.200 241 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 241 R C 1.135 177.460 176.300 0.043 0.000 1.033 241 R CA 0.477 56.606 56.100 0.048 0.000 1.000 241 R CB 0.063 30.383 30.300 0.033 0.000 0.906 241 R HN 0.297 nan 8.270 nan 0.000 0.462 242 L N 0.999 122.245 121.223 0.038 0.000 2.611 242 L HA 0.180 4.520 4.340 -0.000 0.000 0.229 242 L C -0.238 176.647 176.870 0.025 0.000 1.137 242 L CA -0.015 54.840 54.840 0.026 0.000 0.901 242 L CB 0.519 42.587 42.059 0.015 0.000 1.098 242 L HN -0.208 nan 8.230 nan 0.000 0.456 243 V N -1.578 118.365 119.914 0.050 0.000 2.971 243 V HA 0.303 4.423 4.120 -0.000 0.000 0.309 243 V C -0.635 175.531 176.094 0.121 0.000 1.130 243 V CA -1.182 61.153 62.300 0.058 0.000 0.964 243 V CB 2.384 34.212 31.823 0.008 0.000 1.029 243 V HN 0.022 nan 8.190 nan 0.000 0.427 244 D N 1.150 121.619 120.400 0.114 0.000 2.440 244 D HA 0.128 4.768 4.640 -0.000 0.000 0.269 244 D C 0.261 176.689 176.300 0.214 0.000 1.249 244 D CA -0.624 53.451 54.000 0.126 0.000 1.055 244 D CB 0.536 41.385 40.800 0.081 0.000 1.104 244 D HN 0.731 nan 8.370 nan 0.000 0.561 245 E N -0.238 120.057 120.200 0.158 0.000 2.465 245 E HA 0.043 4.393 4.350 -0.000 0.000 0.260 245 E C -1.248 175.519 176.600 0.278 0.000 0.980 245 E CA 0.054 56.554 56.400 0.167 0.000 0.927 245 E CB 0.014 29.803 29.700 0.148 0.000 0.934 245 E HN 0.433 nan 8.360 nan 0.000 0.459 246 Y N 1.449 121.870 120.300 0.202 0.000 2.571 246 Y HA 0.431 4.981 4.550 -0.000 0.000 0.341 246 Y C -1.055 174.924 175.900 0.131 0.000 1.076 246 Y CA -1.436 56.745 58.100 0.134 0.000 1.029 246 Y CB 1.008 39.493 38.460 0.041 0.000 1.308 246 Y HN 0.467 nan 8.280 nan 0.000 0.461 247 M N 3.998 123.607 119.600 0.013 0.000 2.238 247 M HA 0.641 5.121 4.480 -0.000 0.000 0.350 247 M C -1.048 175.360 176.300 0.180 0.000 1.138 247 M CA -0.397 54.746 55.300 -0.263 0.000 1.040 247 M CB 1.212 33.288 32.600 -0.873 0.000 1.639 247 M HN 0.891 nan 8.290 nan 0.000 0.451 248 S N 5.031 120.877 115.700 0.244 0.000 2.503 248 S HA 0.493 4.963 4.470 -0.000 0.000 0.301 248 S C 0.394 175.168 174.600 0.291 0.000 1.087 248 S CA -1.019 57.371 58.200 0.316 0.000 1.042 248 S CB 1.448 64.865 63.200 0.361 0.000 1.043 248 S HN 0.926 nan 8.310 nan 0.000 0.489 249 L N 1.318 122.662 121.223 0.201 0.000 2.102 249 L HA 0.333 4.672 4.340 -0.000 0.000 0.202 249 L C 0.141 177.064 176.870 0.089 0.000 1.076 249 L CA 0.807 55.660 54.840 0.021 0.000 0.761 249 L CB -0.281 41.692 42.059 -0.145 0.000 0.921 249 L HN 0.548 nan 8.230 nan 0.000 0.444 250 L N -1.110 120.173 121.223 0.101 0.000 2.354 250 L HA 0.426 4.766 4.340 -0.000 0.000 0.264 250 L C -0.698 176.247 176.870 0.125 0.000 1.008 250 L CA -0.362 54.537 54.840 0.098 0.000 0.819 250 L CB 2.322 44.405 42.059 0.040 0.000 1.339 250 L HN -0.204 nan 8.230 nan 0.000 0.420 251 T N 2.670 117.292 114.554 0.113 0.000 2.786 251 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 251 T C -0.779 173.974 174.700 0.088 0.000 0.992 251 T CA -0.321 61.840 62.100 0.102 0.000 0.954 251 T CB 1.454 70.381 68.868 0.099 0.000 0.934 251 T HN 0.260 nan 8.240 nan 0.000 0.440 252 L N 4.657 125.939 121.223 0.099 0.000 2.257 252 L HA 0.570 4.910 4.340 -0.000 0.000 0.290 252 L C 0.516 177.430 176.870 0.074 0.000 1.044 252 L CA -0.209 54.691 54.840 0.100 0.000 0.810 252 L CB 0.815 42.973 42.059 0.165 0.000 1.193 252 L HN 0.651 nan 8.230 nan 0.000 0.425 253 S N 3.181 118.914 115.700 0.055 0.000 2.564 253 S HA 0.261 4.730 4.470 -0.000 0.000 0.278 253 S C 0.218 174.842 174.600 0.041 0.000 1.333 253 S CA -0.403 57.823 58.200 0.043 0.000 1.048 253 S CB 0.134 63.355 63.200 0.035 0.000 0.900 253 S HN 0.782 nan 8.310 nan 0.000 0.505 254 T N 5.049 119.623 114.554 0.034 0.000 2.867 254 T HA 0.061 4.411 4.350 -0.000 0.000 0.290 254 T C 0.619 175.338 174.700 0.030 0.000 1.025 254 T CA 0.272 62.391 62.100 0.032 0.000 1.146 254 T CB -0.508 68.376 68.868 0.026 0.000 1.024 254 T HN 0.574 nan 8.240 nan 0.000 0.519 255 I N 2.832 123.422 120.570 0.032 0.000 2.823 255 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 255 I C 1.264 177.397 176.117 0.027 0.000 1.091 255 I CA -0.817 60.501 61.300 0.030 0.000 1.365 255 I CB 0.408 38.428 38.000 0.032 0.000 1.427 255 I HN 0.796 nan 8.210 nan 0.000 0.583 256 N N 4.596 123.310 118.700 0.023 0.000 2.237 256 N HA -0.160 4.580 4.740 -0.000 0.000 0.245 256 N C 0.271 175.794 175.510 0.021 0.000 1.239 256 N CA 0.354 53.416 53.050 0.020 0.000 0.842 256 N CB 0.608 39.105 38.487 0.017 0.000 1.089 256 N HN 0.692 nan 8.380 nan 0.000 0.454 257 M N 0.549 120.159 119.600 0.018 0.000 2.441 257 M HA 0.134 4.614 4.480 -0.000 0.000 0.244 257 M C 0.393 176.702 176.300 0.015 0.000 1.122 257 M CA 0.492 55.803 55.300 0.018 0.000 1.041 257 M CB -0.007 32.603 32.600 0.017 0.000 1.438 257 M HN 0.784 nan 8.290 nan 0.000 0.484 258 K N -0.383 120.025 120.400 0.013 0.000 2.434 258 K HA 0.093 4.413 4.320 -0.000 0.000 0.170 258 K C -0.649 175.956 176.600 0.009 0.000 1.738 258 K CA 0.258 56.552 56.287 0.011 0.000 1.027 258 K CB 0.970 33.476 32.500 0.009 0.000 1.595 258 K HN 0.042 nan 8.250 nan 0.000 0.546 259 E N 2.022 122.228 120.200 0.010 0.000 4.139 259 E HA 0.096 4.446 4.350 -0.000 0.000 0.227 259 E C -0.924 175.681 176.600 0.008 0.000 1.187 259 E CA -0.236 56.169 56.400 0.008 0.000 1.324 259 E CB 0.889 30.593 29.700 0.007 0.000 1.207 259 E HN 0.045 nan 8.360 nan 0.000 0.422 260 K N 0.728 121.133 120.400 0.008 0.000 4.478 260 K HA -0.180 4.140 4.320 -0.000 0.000 0.268 260 K C 0.061 176.666 176.600 0.009 0.000 0.711 260 K CA 0.703 56.995 56.287 0.008 0.000 0.607 260 K CB -1.746 30.756 32.500 0.005 0.000 2.082 260 K HN 0.324 nan 8.250 nan 0.000 0.394 261 S N 0.289 115.996 115.700 0.012 0.000 2.568 261 S HA 0.814 5.284 4.470 -0.000 0.000 0.293 261 S C -0.288 174.321 174.600 0.016 0.000 1.089 261 S CA -1.158 57.050 58.200 0.012 0.000 0.945 261 S CB 2.781 65.988 63.200 0.012 0.000 1.077 261 S HN 0.459 nan 8.310 nan 0.000 0.485 262 I N 0.933 121.512 120.570 0.016 0.000 2.548 262 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 262 I C -1.543 174.586 176.117 0.019 0.000 1.103 262 I CA -0.405 60.907 61.300 0.020 0.000 1.049 262 I CB 1.869 39.881 38.000 0.020 0.000 1.232 262 I HN 0.851 nan 8.210 nan 0.000 0.429 263 E N 7.862 128.076 120.200 0.023 0.000 2.145 263 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 263 E C -1.674 174.944 176.600 0.030 0.000 0.906 263 E CA -0.373 56.041 56.400 0.023 0.000 0.761 263 E CB 1.386 31.099 29.700 0.022 0.000 1.116 263 E HN 0.587 nan 8.360 nan 0.000 0.408 264 I N 5.257 125.843 120.570 0.027 0.000 2.436 264 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 264 I C -0.113 176.023 176.117 0.032 0.000 1.010 264 I CA -0.755 60.564 61.300 0.033 0.000 1.098 264 I CB 1.470 39.484 38.000 0.024 0.000 1.266 264 I HN 0.594 nan 8.210 nan 0.000 0.434 265 Q N 5.185 125.013 119.800 0.046 0.000 2.633 265 Q HA 0.464 4.804 4.340 -0.000 0.000 0.292 265 Q C -1.032 175.018 176.000 0.085 0.000 1.089 265 Q CA -0.971 54.864 55.803 0.053 0.000 0.811 265 Q CB 1.593 30.358 28.738 0.046 0.000 1.472 265 Q HN 0.533 nan 8.270 nan 0.000 0.464 266 N N -0.486 118.279 118.700 0.109 0.000 2.345 266 N HA 0.051 4.791 4.740 -0.000 0.000 0.243 266 N C 0.257 175.889 175.510 0.202 0.000 1.246 266 N CA 0.495 53.669 53.050 0.206 0.000 0.863 266 N CB 0.449 39.043 38.487 0.179 0.000 1.096 266 N HN 0.638 nan 8.380 nan 0.000 0.446 267 G N 0.911 109.898 108.800 0.311 0.000 2.514 267 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.245 267 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.245 267 G C 0.672 175.723 174.900 0.251 0.000 1.488 267 G CA -0.165 45.104 45.100 0.280 0.000 1.063 267 G HN 0.795 nan 8.290 nan 0.000 0.557 268 N N -0.649 118.196 118.700 0.242 0.000 2.230 268 N HA 0.029 4.769 4.740 -0.000 0.000 0.202 268 N C 1.491 177.142 175.510 0.236 0.000 1.119 268 N CA 0.274 53.418 53.050 0.156 0.000 0.851 268 N CB -0.428 38.127 38.487 0.113 0.000 0.990 268 N HN 0.509 nan 8.380 nan 0.000 0.497 269 F N -0.535 119.528 119.950 0.188 0.000 2.225 269 F HA -0.091 4.435 4.527 -0.000 0.000 0.302 269 F C 1.429 177.475 175.800 0.410 0.000 1.068 269 F CA 0.503 58.660 58.000 0.262 0.000 1.327 269 F CB -0.462 38.660 39.000 0.203 0.000 1.043 269 F HN -0.010 nan 8.300 nan 0.000 0.506 270 L N 1.068 122.022 121.223 -0.447 0.000 2.131 270 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 270 L C 2.546 179.439 176.870 0.038 0.000 1.092 270 L CA 1.337 56.002 54.840 -0.292 0.000 0.759 270 L CB -1.010 40.761 42.059 -0.480 0.000 0.903 270 L HN 0.152 nan 8.230 nan 0.000 0.435 271 R N -1.704 118.824 120.500 0.046 0.000 2.127 271 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 271 R C 1.756 178.007 176.300 -0.080 0.000 1.134 271 R CA 1.277 57.353 56.100 -0.039 0.000 0.975 271 R CB -0.429 29.801 30.300 -0.118 0.000 0.865 271 R HN 0.230 nan 8.270 nan 0.000 0.447 272 F N -0.614 119.347 119.950 0.019 0.000 2.811 272 F HA 0.137 4.664 4.527 -0.000 0.000 0.301 272 F C 0.450 176.129 175.800 -0.202 0.000 1.151 272 F CA 0.238 58.184 58.000 -0.092 0.000 1.412 272 F CB 0.056 38.964 39.000 -0.153 0.000 1.113 272 F HN -0.175 nan 8.300 nan 0.000 0.579 273 F N 0.000 119.990 119.950 0.066 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 58.017 58.000 0.029 0.000 1.383 273 F CB 0.000 39.022 39.000 0.037 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574