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_D 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 DXXXXEGSTV 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 0.000 176.534 176.600 -0.110 0.000 0.988 2 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 3 F N 3.722 123.691 119.950 0.032 0.000 2.500 3 F HA 0.463 4.990 4.527 -0.000 0.000 0.349 3 F C 0.681 176.471 175.800 -0.016 0.000 1.127 3 F CA -0.693 57.321 58.000 0.023 0.000 0.998 3 F CB 1.471 40.506 39.000 0.059 0.000 1.237 3 F HN 0.280 nan 8.300 nan 0.000 0.439 4 R N 2.298 122.864 120.500 0.111 0.000 2.698 4 R HA 0.069 4.409 4.340 -0.000 0.000 0.266 4 R C 1.792 178.131 176.300 0.065 0.000 1.026 4 R CA 0.021 56.159 56.100 0.063 0.000 1.102 4 R CB 0.490 30.805 30.300 0.026 0.000 0.978 4 R HN 0.671 nan 8.270 nan 0.000 0.436 5 R N 1.213 121.721 120.500 0.013 0.000 2.127 5 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 5 R C 1.451 177.717 176.300 -0.056 0.000 1.134 5 R CA 1.813 57.891 56.100 -0.037 0.000 0.975 5 R CB 0.021 30.294 30.300 -0.046 0.000 0.865 5 R HN 0.543 nan 8.270 nan 0.000 0.447 6 S N -0.688 114.999 115.700 -0.022 0.000 2.371 6 S HA -0.032 4.437 4.470 -0.000 0.000 0.224 6 S C 1.752 176.347 174.600 -0.008 0.000 1.029 6 S CA 1.097 59.282 58.200 -0.024 0.000 0.978 6 S CB -0.104 63.091 63.200 -0.008 0.000 0.833 6 S HN 0.658 nan 8.310 nan 0.000 0.466 7 G N 1.339 110.168 108.800 0.048 0.000 2.422 7 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 7 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 7 G C 1.375 176.321 174.900 0.077 0.000 1.146 7 G CA 0.745 45.922 45.100 0.127 0.000 0.769 7 G HN 0.439 nan 8.290 nan 0.000 0.547 8 R N -0.685 119.773 120.500 -0.069 0.000 2.081 8 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 8 R C 2.390 178.406 176.300 -0.472 0.000 1.131 8 R CA 0.890 56.670 56.100 -0.533 0.000 0.960 8 R CB -0.348 29.540 30.300 -0.686 0.000 0.856 8 R HN 0.297 nan 8.270 nan 0.000 0.436 9 L N 0.477 121.539 121.223 -0.268 0.000 2.042 9 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 9 L C 2.235 179.025 176.870 -0.133 0.000 1.076 9 L CA 1.460 56.175 54.840 -0.207 0.000 0.749 9 L CB -0.594 41.385 42.059 -0.133 0.000 0.893 9 L HN 0.049 nan 8.230 nan 0.000 0.432 10 V N -0.697 119.178 119.914 -0.064 0.000 2.358 10 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 10 V C 2.261 178.378 176.094 0.038 0.000 1.047 10 V CA 1.840 64.143 62.300 0.005 0.000 1.035 10 V CB -0.557 31.290 31.823 0.039 0.000 0.658 10 V HN 0.465 nan 8.190 nan 0.000 0.452 11 D N -0.215 120.209 120.400 0.040 0.000 2.097 11 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 11 D C 2.173 178.568 176.300 0.157 0.000 0.989 11 D CA 1.213 55.297 54.000 0.140 0.000 0.827 11 D CB -0.129 40.787 40.800 0.194 0.000 0.966 11 D HN 0.304 nan 8.370 nan 0.000 0.456 12 L N 0.025 121.236 121.223 -0.020 0.000 2.013 12 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 12 L C 2.418 179.301 176.870 0.023 0.000 1.073 12 L CA 1.705 56.500 54.840 -0.074 0.000 0.753 12 L CB -0.610 41.238 42.059 -0.352 0.000 0.890 12 L HN 0.212 nan 8.230 nan 0.000 0.432 13 T N -0.965 113.586 114.554 -0.005 0.000 2.684 13 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 13 T C 1.576 176.364 174.700 0.146 0.000 1.036 13 T CA 1.875 64.013 62.100 0.063 0.000 1.148 13 T CB -0.394 68.515 68.868 0.069 0.000 0.863 13 T HN 0.355 nan 8.240 nan 0.000 0.436 14 N N -0.002 118.788 118.700 0.150 0.000 2.149 14 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 14 N C 1.631 177.272 175.510 0.219 0.000 1.019 14 N CA 1.219 54.363 53.050 0.157 0.000 0.857 14 N CB -0.355 38.228 38.487 0.160 0.000 0.997 14 N HN 0.481 nan 8.380 nan 0.000 0.426 15 Y N 0.511 120.944 120.300 0.221 0.000 2.200 15 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 15 Y C 1.897 178.040 175.900 0.405 0.000 1.137 15 Y CA 1.442 59.754 58.100 0.354 0.000 1.163 15 Y CB -0.147 38.548 38.460 0.393 0.000 0.988 15 Y HN 0.093 nan 8.280 nan 0.000 0.518 16 L N -0.627 120.851 121.223 0.425 0.000 2.017 16 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 16 L C 2.313 179.309 176.870 0.210 0.000 1.073 16 L CA 1.272 56.319 54.840 0.344 0.000 0.745 16 L CB -0.655 41.530 42.059 0.210 0.000 0.894 16 L HN 0.258 nan 8.230 nan 0.000 0.432 17 L N -0.516 120.741 121.223 0.057 0.000 2.191 17 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 17 L C 2.308 179.212 176.870 0.056 0.000 1.103 17 L CA 1.582 56.410 54.840 -0.020 0.000 0.769 17 L CB -0.760 41.262 42.059 -0.063 0.000 0.908 17 L HN 0.455 nan 8.230 nan 0.000 0.438 18 T N -5.627 108.919 114.554 -0.013 0.000 3.086 18 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 18 T C 0.354 174.752 174.700 -0.504 0.000 1.074 18 T CA -0.048 61.914 62.100 -0.231 0.000 0.988 18 T CB -0.213 68.477 68.868 -0.297 0.000 0.988 18 T HN 0.283 nan 8.240 nan 0.000 0.530 19 H N 1.963 121.009 119.070 -0.040 0.000 2.535 19 H HA 0.369 4.925 4.556 -0.000 0.000 0.232 19 H C -2.809 172.603 175.328 0.140 0.000 1.405 19 H CA -1.798 54.235 56.048 -0.025 0.000 1.224 19 H CB 0.584 30.250 29.762 -0.160 0.000 1.763 19 H HN 0.278 nan 8.280 nan 0.000 0.529 20 P HA -0.018 nan 4.420 nan 0.000 0.271 20 P C 0.174 177.597 177.300 0.205 0.000 1.218 20 P CA 0.379 63.627 63.100 0.247 0.000 0.780 20 P CB 0.872 32.704 31.700 0.222 0.000 0.901 21 H N -1.680 117.417 119.070 0.044 0.000 2.862 21 H HA -0.179 4.377 4.556 -0.000 0.000 0.290 21 H C 0.031 175.387 175.328 0.047 0.000 1.211 21 H CA 1.381 57.444 56.048 0.024 0.000 1.140 21 H CB -1.085 28.680 29.762 0.004 0.000 1.341 21 H HN 0.639 nan 8.280 nan 0.000 0.392 22 E N 0.716 120.999 120.200 0.138 0.000 2.246 22 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 22 E C -0.754 175.891 176.600 0.075 0.000 0.880 22 E CA -1.006 55.455 56.400 0.102 0.000 0.762 22 E CB 1.400 31.165 29.700 0.109 0.000 1.180 22 E HN 0.098 nan 8.360 nan 0.000 0.416 23 L N 5.985 127.231 121.223 0.039 0.000 2.433 23 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 23 L C -1.061 175.790 176.870 -0.032 0.000 1.128 23 L CA 0.416 55.269 54.840 0.022 0.000 0.875 23 L CB 0.276 42.343 42.059 0.013 0.000 1.171 23 L HN 0.550 nan 8.230 nan 0.000 0.463 24 I N 7.797 128.349 120.570 -0.030 0.000 2.355 24 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 24 I C -2.090 173.940 176.117 -0.144 0.000 0.999 24 I CA -1.979 59.208 61.300 -0.187 0.000 1.163 24 I CB 1.384 39.244 38.000 -0.233 0.000 1.316 24 I HN 0.520 nan 8.210 nan 0.000 0.454 25 P HA 0.056 nan 4.420 nan 0.000 0.271 25 P C 0.622 177.895 177.300 -0.045 0.000 1.216 25 P CA -0.406 62.654 63.100 -0.066 0.000 0.771 25 P CB 0.837 32.506 31.700 -0.052 0.000 0.864 26 L N 3.479 124.732 121.223 0.051 0.000 2.081 26 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 26 L C 2.299 179.221 176.870 0.087 0.000 1.080 26 L CA 2.629 57.549 54.840 0.132 0.000 0.754 26 L CB -1.720 40.404 42.059 0.109 0.000 0.893 26 L HN 0.483 nan 8.230 nan 0.000 0.433 27 T N -4.056 110.516 114.554 0.029 0.000 2.881 27 T HA -0.273 4.077 4.350 -0.000 0.000 0.270 27 T C 1.887 176.559 174.700 -0.046 0.000 1.068 27 T CA 1.284 63.385 62.100 0.000 0.000 1.131 27 T CB -0.998 67.867 68.868 -0.004 0.000 0.871 27 T HN 0.301 nan 8.240 nan 0.000 0.479 28 F N 1.195 120.996 119.950 -0.250 0.000 2.102 28 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 28 F C 1.796 177.340 175.800 -0.427 0.000 1.105 28 F CA 1.058 58.823 58.000 -0.391 0.000 1.239 28 F CB -0.432 38.225 39.000 -0.571 0.000 0.991 28 F HN 0.163 nan 8.300 nan 0.000 0.474 29 F N -0.592 119.286 119.950 -0.120 0.000 2.186 29 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 29 F C 2.922 178.568 175.800 -0.258 0.000 1.090 29 F CA 1.011 58.845 58.000 -0.277 0.000 1.307 29 F CB -0.874 38.143 39.000 0.029 0.000 1.019 29 F HN 0.064 nan 8.300 nan 0.000 0.489 30 S N 0.170 115.903 115.700 0.055 0.000 2.368 30 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 30 S C 1.866 176.420 174.600 -0.077 0.000 1.030 30 S CA 1.676 59.890 58.200 0.023 0.000 0.999 30 S CB -0.309 62.906 63.200 0.026 0.000 0.844 30 S HN 0.433 nan 8.310 nan 0.000 0.459 31 E N 0.476 120.569 120.200 -0.178 0.000 2.072 31 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 31 E C 2.422 178.839 176.600 -0.305 0.000 0.985 31 E CA 0.828 57.100 56.400 -0.214 0.000 0.801 31 E CB -0.224 29.335 29.700 -0.235 0.000 0.750 31 E HN 0.491 nan 8.360 nan 0.000 0.452 32 R N 0.373 120.535 120.500 -0.562 0.000 2.073 32 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 32 R C 1.530 177.522 176.300 -0.514 0.000 1.134 32 R CA 1.527 57.201 56.100 -0.711 0.000 0.952 32 R CB -0.095 29.473 30.300 -1.219 0.000 0.850 32 R HN 0.269 nan 8.270 nan 0.000 0.433 33 Y N -0.108 120.075 120.300 -0.194 0.000 2.462 33 Y HA 0.196 4.746 4.550 -0.000 0.000 0.261 33 Y C -0.014 175.890 175.900 0.005 0.000 1.146 33 Y CA -0.162 57.839 58.100 -0.165 0.000 1.283 33 Y CB 0.581 38.862 38.460 -0.298 0.000 1.090 33 Y HN 0.135 nan 8.280 nan 0.000 0.526 34 E N 0.773 121.022 120.200 0.083 0.000 2.416 34 E HA -0.157 4.193 4.350 -0.000 0.000 0.249 34 E C -0.797 175.846 176.600 0.071 0.000 1.124 34 E CA 0.407 56.846 56.400 0.065 0.000 0.732 34 E CB -1.492 28.258 29.700 0.083 0.000 1.286 34 E HN 0.261 nan 8.360 nan 0.000 0.394 35 S N -0.715 115.026 115.700 0.069 0.000 2.595 35 S HA 0.744 5.214 4.470 -0.000 0.000 0.281 35 S C -0.060 174.563 174.600 0.039 0.000 1.117 35 S CA -0.477 57.755 58.200 0.054 0.000 0.873 35 S CB 1.986 65.220 63.200 0.056 0.000 1.108 35 S HN 0.424 nan 8.310 nan 0.000 0.477 36 A N 1.183 124.019 122.820 0.026 0.000 2.425 36 A HA 0.301 4.621 4.320 -0.000 0.000 0.242 36 A C 1.077 178.678 177.584 0.028 0.000 1.077 36 A CA -0.099 51.950 52.037 0.021 0.000 0.781 36 A CB 0.005 19.012 19.000 0.013 0.000 1.020 36 A HN 0.889 nan 8.150 nan 0.000 0.494 37 K N 0.894 121.313 120.400 0.031 0.000 2.097 37 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 37 K C 2.259 178.877 176.600 0.030 0.000 1.049 37 K CA 1.781 58.093 56.287 0.043 0.000 0.933 37 K CB -0.181 32.343 32.500 0.040 0.000 0.717 37 K HN 0.880 nan 8.250 nan 0.000 0.442 38 S N 0.305 116.015 115.700 0.017 0.000 2.419 38 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 38 S C 2.112 176.709 174.600 -0.005 0.000 1.016 38 S CA 1.348 59.552 58.200 0.006 0.000 0.974 38 S CB -0.081 63.121 63.200 0.004 0.000 0.786 38 S HN 0.059 nan 8.310 nan 0.000 0.492 39 S N 1.334 117.031 115.700 -0.005 0.000 2.371 39 S HA 0.124 4.594 4.470 -0.000 0.000 0.224 39 S C 1.797 176.371 174.600 -0.042 0.000 1.029 39 S CA 0.892 59.078 58.200 -0.023 0.000 0.978 39 S CB -0.350 62.839 63.200 -0.018 0.000 0.833 39 S HN 0.441 nan 8.310 nan 0.000 0.466 40 I N 1.517 122.074 120.570 -0.021 0.000 2.179 40 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 40 I C 2.351 178.435 176.117 -0.056 0.000 1.088 40 I CA 1.174 62.450 61.300 -0.041 0.000 1.357 40 I CB -1.714 36.317 38.000 0.051 0.000 1.051 40 I HN 0.190 nan 8.210 nan 0.000 0.409 41 S N 0.368 116.057 115.700 -0.018 0.000 2.383 41 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 41 S C 1.917 176.490 174.600 -0.045 0.000 1.030 41 S CA 1.730 59.917 58.200 -0.020 0.000 1.002 41 S CB -0.296 62.904 63.200 -0.000 0.000 0.829 41 S HN 0.592 nan 8.310 nan 0.000 0.467 42 E N 1.156 121.326 120.200 -0.050 0.000 2.077 42 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 42 E C 1.200 177.748 176.600 -0.086 0.000 0.989 42 E CA 1.582 57.947 56.400 -0.058 0.000 0.800 42 E CB -0.183 29.488 29.700 -0.049 0.000 0.746 42 E HN 0.314 nan 8.360 nan 0.000 0.452 43 D N 0.880 121.210 120.400 -0.116 0.000 2.104 43 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 43 D C 2.109 178.299 176.300 -0.183 0.000 0.994 43 D CA 1.142 55.044 54.000 -0.164 0.000 0.830 43 D CB -0.286 40.378 40.800 -0.226 0.000 0.959 43 D HN 0.251 nan 8.370 nan 0.000 0.452 44 L N 0.408 121.528 121.223 -0.172 0.000 2.083 44 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 44 L C 2.374 179.158 176.870 -0.143 0.000 1.083 44 L CA 1.148 55.884 54.840 -0.173 0.000 0.752 44 L CB -0.609 41.385 42.059 -0.108 0.000 0.899 44 L HN 0.076 nan 8.230 nan 0.000 0.433 45 T N 0.145 114.639 114.554 -0.100 0.000 2.746 45 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 45 T C 1.896 176.542 174.700 -0.090 0.000 1.039 45 T CA 1.297 63.352 62.100 -0.076 0.000 1.142 45 T CB -0.170 68.668 68.868 -0.050 0.000 0.866 45 T HN 0.197 nan 8.240 nan 0.000 0.444 46 I N 0.518 121.024 120.570 -0.106 0.000 2.226 46 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 46 I C 2.188 178.215 176.117 -0.149 0.000 1.100 46 I CA 1.264 62.502 61.300 -0.103 0.000 1.374 46 I CB -0.358 37.583 38.000 -0.099 0.000 1.057 46 I HN 0.217 nan 8.210 nan 0.000 0.413 47 I N 0.481 120.905 120.570 -0.244 0.000 2.252 47 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 47 I C 2.637 178.465 176.117 -0.482 0.000 1.102 47 I CA 1.270 62.299 61.300 -0.451 0.000 1.385 47 I CB -0.417 37.214 38.000 -0.615 0.000 1.064 47 I HN 0.199 nan 8.210 nan 0.000 0.414 48 K N 1.261 121.489 120.400 -0.288 0.000 2.009 48 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 48 K C 2.187 178.783 176.600 -0.007 0.000 1.049 48 K CA 2.128 58.346 56.287 -0.116 0.000 0.929 48 K CB -0.124 32.343 32.500 -0.054 0.000 0.714 48 K HN 0.472 nan 8.250 nan 0.000 0.440 49 Q N -0.661 119.127 119.800 -0.020 0.000 2.124 49 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 49 Q C 1.885 177.919 176.000 0.057 0.000 0.977 49 Q CA 1.755 57.570 55.803 0.021 0.000 0.850 49 Q CB -0.416 28.325 28.738 0.004 0.000 0.901 49 Q HN 0.214 nan 8.270 nan 0.000 0.429 50 T N 1.006 115.590 114.554 0.050 0.000 2.737 50 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 50 T C 1.366 176.221 174.700 0.258 0.000 1.038 50 T CA 0.950 63.120 62.100 0.117 0.000 1.144 50 T CB -0.237 68.687 68.868 0.093 0.000 0.866 50 T HN 0.158 nan 8.240 nan 0.000 0.434 51 F N 1.654 121.612 119.950 0.013 0.000 2.161 51 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 51 F C 2.439 178.273 175.800 0.056 0.000 1.089 51 F CA 0.596 58.619 58.000 0.038 0.000 1.282 51 F CB -0.810 38.226 39.000 0.060 0.000 1.010 51 F HN 0.253 nan 8.300 nan 0.000 0.485 52 E N -0.307 120.040 120.200 0.245 0.000 2.046 52 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 52 E C 2.215 178.877 176.600 0.103 0.000 0.982 52 E CA 1.116 57.606 56.400 0.149 0.000 0.800 52 E CB -0.181 29.587 29.700 0.113 0.000 0.756 52 E HN 0.526 nan 8.360 nan 0.000 0.449 53 Q N 0.139 119.996 119.800 0.094 0.000 2.167 53 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 53 Q C 1.595 177.630 176.000 0.059 0.000 0.970 53 Q CA 1.100 56.943 55.803 0.066 0.000 0.855 53 Q CB 0.175 28.947 28.738 0.056 0.000 0.911 53 Q HN 0.088 nan 8.270 nan 0.000 0.438 54 Q N -0.190 119.653 119.800 0.072 0.000 2.360 54 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 54 Q C 0.607 176.621 176.000 0.023 0.000 0.915 54 Q CA 0.772 56.602 55.803 0.045 0.000 0.943 54 Q CB 0.891 29.657 28.738 0.048 0.000 1.064 54 Q HN 0.643 nan 8.270 nan 0.000 0.511 55 G N 1.506 110.329 108.800 0.037 0.000 2.221 55 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.265 55 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.265 55 G C 0.717 175.611 174.900 -0.010 0.000 1.041 55 G CA 0.585 45.699 45.100 0.023 0.000 0.807 55 G HN 0.418 nan 8.290 nan 0.000 0.502 56 I N -0.268 120.282 120.570 -0.035 0.000 2.296 56 I HA 0.432 4.602 4.170 -0.000 0.000 0.242 56 I C 1.806 177.914 176.117 -0.016 0.000 1.087 56 I CA 1.676 62.889 61.300 -0.146 0.000 1.393 56 I CB 0.048 37.745 38.000 -0.505 0.000 1.093 56 I HN 0.665 nan 8.210 nan 0.000 0.421 57 G N -0.768 108.094 108.800 0.103 0.000 2.336 57 G HA2 0.191 4.151 3.960 -0.000 0.000 0.286 57 G HA3 0.191 4.151 3.960 -0.000 0.000 0.286 57 G C -1.230 173.839 174.900 0.282 0.000 1.269 57 G CA -0.575 44.636 45.100 0.187 0.000 0.873 57 G HN -0.166 nan 8.290 nan 0.000 0.494 58 T N 0.870 115.545 114.554 0.202 0.000 2.771 58 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 58 T C -0.754 174.105 174.700 0.264 0.000 0.982 58 T CA -0.196 62.015 62.100 0.185 0.000 0.978 58 T CB 1.335 70.240 68.868 0.061 0.000 0.930 58 T HN 0.527 nan 8.240 nan 0.000 0.447 59 L N 5.498 126.881 121.223 0.267 0.000 2.270 59 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 59 L C -0.689 176.248 176.870 0.112 0.000 1.059 59 L CA -0.322 54.645 54.840 0.212 0.000 0.839 59 L CB 0.055 42.175 42.059 0.103 0.000 1.221 59 L HN 0.584 nan 8.230 nan 0.000 0.431 60 L N 4.516 125.796 121.223 0.096 0.000 2.276 60 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 60 L C 0.028 176.936 176.870 0.062 0.000 1.061 60 L CA -0.279 54.597 54.840 0.061 0.000 0.807 60 L CB 1.317 43.399 42.059 0.037 0.000 1.177 60 L HN 0.568 nan 8.230 nan 0.000 0.429 61 T N 3.604 118.188 114.554 0.049 0.000 2.749 61 T HA 0.245 4.595 4.350 -0.000 0.000 0.295 61 T C -0.021 174.703 174.700 0.040 0.000 0.936 61 T CA -0.287 61.841 62.100 0.047 0.000 1.060 61 T CB 1.216 70.106 68.868 0.036 0.000 0.904 61 T HN 0.205 nan 8.240 nan 0.000 0.500 62 V N 8.413 128.352 119.914 0.043 0.000 2.333 62 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 62 V C -1.660 174.453 176.094 0.031 0.000 1.028 62 V CA -1.781 60.539 62.300 0.034 0.000 0.851 62 V CB 0.871 32.714 31.823 0.033 0.000 1.000 62 V HN 0.735 nan 8.190 nan 0.000 0.456 63 P HA 0.520 nan 4.420 nan 0.000 0.274 63 P C 0.124 177.436 177.300 0.020 0.000 1.256 63 P CA 0.376 63.489 63.100 0.023 0.000 0.795 63 P CB 1.148 32.859 31.700 0.019 0.000 1.038 64 G N -1.004 107.807 108.800 0.018 0.000 2.539 64 G HA2 0.159 4.119 3.960 -0.000 0.000 0.686 64 G HA3 0.159 4.119 3.960 -0.000 0.000 0.686 64 G C 0.621 175.530 174.900 0.016 0.000 1.258 64 G CA -0.123 44.986 45.100 0.015 0.000 0.846 64 G HN 0.466 nan 8.290 nan 0.000 0.647 65 A N 0.100 122.927 122.820 0.013 0.000 1.978 65 A HA 0.332 4.652 4.320 -0.000 0.000 0.220 65 A C 2.492 180.083 177.584 0.011 0.000 1.170 65 A CA 2.820 54.864 52.037 0.012 0.000 0.636 65 A CB -0.362 18.643 19.000 0.009 0.000 0.810 65 A HN 2.446 nan 8.150 nan 0.000 0.448 66 A N -0.788 122.038 122.820 0.010 0.000 2.415 66 A HA 0.538 4.858 4.320 -0.000 0.000 0.248 66 A C 1.133 178.723 177.584 0.009 0.000 1.299 66 A CA 0.556 52.598 52.037 0.007 0.000 0.899 66 A CB -0.685 18.318 19.000 0.004 0.000 0.997 66 A HN 0.646 nan 8.150 nan 0.000 0.506 67 G N -1.805 107.004 108.800 0.016 0.000 2.583 67 G HA2 0.614 4.574 3.960 -0.000 0.000 0.280 67 G HA3 0.614 4.574 3.960 -0.000 0.000 0.280 67 G C 0.271 175.189 174.900 0.030 0.000 1.376 67 G CA -0.054 45.059 45.100 0.021 0.000 1.043 67 G HN 1.040 nan 8.290 nan 0.000 0.538 68 G N -2.363 106.464 108.800 0.045 0.000 2.539 68 G HA2 0.580 4.540 3.960 -0.000 0.000 0.138 68 G HA3 0.580 4.540 3.960 -0.000 0.000 0.138 68 G C -1.068 173.888 174.900 0.094 0.000 1.148 68 G CA 0.503 45.648 45.100 0.074 0.000 1.057 68 G HN 1.712 nan 8.290 nan 0.000 0.511 69 V N -1.907 118.089 119.914 0.136 0.000 3.001 69 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 69 V C -0.730 175.454 176.094 0.149 0.000 1.099 69 V CA -0.998 61.389 62.300 0.146 0.000 0.989 69 V CB 1.972 33.906 31.823 0.185 0.000 1.040 69 V HN 0.937 nan 8.190 nan 0.000 0.434 70 K N 1.846 122.327 120.400 0.135 0.000 2.535 70 K HA 0.409 4.729 4.320 -0.000 0.000 0.250 70 K C -2.187 174.504 176.600 0.153 0.000 0.948 70 K CA -0.607 55.755 56.287 0.126 0.000 0.796 70 K CB 2.291 34.824 32.500 0.054 0.000 1.216 70 K HN 0.918 nan 8.250 nan 0.000 0.432 71 Y N 5.585 125.937 120.300 0.086 0.000 2.336 71 Y HA 0.405 4.955 4.550 -0.000 0.000 0.335 71 Y C -0.977 174.896 175.900 -0.045 0.000 1.046 71 Y CA -0.608 57.555 58.100 0.105 0.000 1.198 71 Y CB 0.521 39.118 38.460 0.229 0.000 1.182 71 Y HN 0.452 nan 8.280 nan 0.000 0.502 72 I N 9.871 130.058 120.570 -0.638 0.000 2.382 72 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 72 I C -2.398 173.259 176.117 -0.767 0.000 1.007 72 I CA -2.329 58.498 61.300 -0.789 0.000 1.142 72 I CB 1.513 39.251 38.000 -0.436 0.000 1.289 72 I HN 0.543 nan 8.210 nan 0.000 0.453 73 P HA 0.121 nan 4.420 nan 0.000 0.267 73 P C -1.018 176.183 177.300 -0.165 0.000 1.205 73 P CA -0.069 62.823 63.100 -0.346 0.000 0.765 73 P CB 0.508 32.165 31.700 -0.072 0.000 0.828 74 K N 2.807 123.149 120.400 -0.096 0.000 2.498 74 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 74 K C -0.856 175.725 176.600 -0.031 0.000 0.933 74 K CA -0.676 55.580 56.287 -0.052 0.000 0.806 74 K CB 2.800 35.294 32.500 -0.011 0.000 1.301 74 K HN 0.479 nan 8.250 nan 0.000 0.432 75 M N 2.352 121.957 119.600 0.007 0.000 2.243 75 M HA 0.316 4.796 4.480 -0.000 0.000 0.324 75 M C -0.712 175.689 176.300 0.169 0.000 1.031 75 M CA -0.537 54.788 55.300 0.040 0.000 0.949 75 M CB 1.093 33.693 32.600 -0.001 0.000 1.615 75 M HN 0.350 nan 8.290 nan 0.000 0.430 76 K N 2.754 123.215 120.400 0.101 0.000 2.414 76 K HA -0.057 4.263 4.320 -0.000 0.000 0.272 76 K C 0.802 177.427 176.600 0.041 0.000 0.993 76 K CA 0.095 56.446 56.287 0.107 0.000 0.964 76 K CB 0.682 33.210 32.500 0.047 0.000 0.925 76 K HN 0.739 nan 8.250 nan 0.000 0.487 77 Q N 2.430 122.213 119.800 -0.027 0.000 2.112 77 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 77 Q C 1.791 177.637 176.000 -0.257 0.000 0.987 77 Q CA 2.100 57.643 55.803 -0.432 0.000 0.858 77 Q CB -0.090 28.464 28.738 -0.306 0.000 0.905 77 Q HN 0.794 nan 8.270 nan 0.000 0.420 78 A N 0.804 123.560 122.820 -0.108 0.000 1.933 78 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 78 A C 1.890 179.453 177.584 -0.036 0.000 1.175 78 A CA 1.693 53.694 52.037 -0.060 0.000 0.628 78 A CB -0.689 18.294 19.000 -0.028 0.000 0.814 78 A HN 0.694 nan 8.150 nan 0.000 0.444 79 E N -0.101 120.081 120.200 -0.029 0.000 2.107 79 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 79 E C 2.079 178.687 176.600 0.014 0.000 0.982 79 E CA 0.922 57.320 56.400 -0.004 0.000 0.809 79 E CB -0.280 29.413 29.700 -0.012 0.000 0.756 79 E HN 0.500 nan 8.360 nan 0.000 0.459 80 A N 1.380 124.178 122.820 -0.036 0.000 1.877 80 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 80 A C 1.997 179.609 177.584 0.047 0.000 1.186 80 A CA 1.754 53.781 52.037 -0.016 0.000 0.620 80 A CB -0.610 18.323 19.000 -0.112 0.000 0.822 80 A HN 0.364 nan 8.150 nan 0.000 0.443 81 E N -0.793 119.448 120.200 0.069 0.000 2.058 81 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 81 E C 2.117 178.762 176.600 0.075 0.000 0.997 81 E CA 1.469 57.959 56.400 0.149 0.000 0.801 81 E CB -0.173 29.558 29.700 0.053 0.000 0.746 81 E HN 0.850 nan 8.360 nan 0.000 0.450 82 E N 0.312 120.539 120.200 0.045 0.000 2.077 82 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 82 E C 1.918 178.536 176.600 0.030 0.000 0.989 82 E CA 0.973 57.392 56.400 0.032 0.000 0.800 82 E CB -0.207 29.513 29.700 0.034 0.000 0.746 82 E HN 0.227 nan 8.360 nan 0.000 0.452 83 F N 0.696 120.603 119.950 -0.073 0.000 2.146 83 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 83 F C 1.916 177.646 175.800 -0.118 0.000 1.096 83 F CA 1.250 59.193 58.000 -0.096 0.000 1.275 83 F CB -0.339 38.586 39.000 -0.125 0.000 1.008 83 F HN -0.083 nan 8.300 nan 0.000 0.480 84 V N 0.310 120.058 119.914 -0.277 0.000 2.358 84 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 84 V C 2.393 178.333 176.094 -0.256 0.000 1.047 84 V CA 2.120 64.189 62.300 -0.386 0.000 1.035 84 V CB -0.819 30.768 31.823 -0.394 0.000 0.658 84 V HN 0.371 nan 8.190 nan 0.000 0.452 85 Q N -0.263 119.463 119.800 -0.124 0.000 2.045 85 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 85 Q C 2.385 178.305 176.000 -0.133 0.000 0.991 85 Q CA 2.670 58.426 55.803 -0.079 0.000 0.851 85 Q CB -0.358 28.362 28.738 -0.030 0.000 0.911 85 Q HN 0.630 nan 8.270 nan 0.000 0.418 86 T N 0.873 115.322 114.554 -0.174 0.000 2.746 86 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 86 T C 1.609 176.163 174.700 -0.244 0.000 1.039 86 T CA 1.121 63.116 62.100 -0.174 0.000 1.142 86 T CB -0.319 68.461 68.868 -0.148 0.000 0.866 86 T HN 0.150 nan 8.240 nan 0.000 0.444 87 L N 1.488 122.449 121.223 -0.438 0.000 2.012 87 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 87 L C 2.598 179.330 176.870 -0.229 0.000 1.073 87 L CA 2.089 56.675 54.840 -0.425 0.000 0.748 87 L CB -1.301 40.345 42.059 -0.689 0.000 0.891 87 L HN 0.311 nan 8.230 nan 0.000 0.431 88 G N -1.674 107.012 108.800 -0.191 0.000 2.442 88 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 88 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 88 G C 1.481 176.339 174.900 -0.071 0.000 1.141 88 G CA 0.775 45.815 45.100 -0.100 0.000 0.763 88 G HN 0.545 nan 8.290 nan 0.000 0.554 89 Q N 0.293 120.047 119.800 -0.078 0.000 2.167 89 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 89 Q C 2.874 178.846 176.000 -0.047 0.000 0.970 89 Q CA 1.382 57.154 55.803 -0.052 0.000 0.855 89 Q CB -0.082 28.626 28.738 -0.050 0.000 0.911 89 Q HN 0.610 nan 8.270 nan 0.000 0.438 90 S N 0.044 115.706 115.700 -0.065 0.000 2.436 90 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 90 S C 1.735 176.317 174.600 -0.032 0.000 1.014 90 S CA 0.537 58.709 58.200 -0.047 0.000 0.950 90 S CB -0.021 63.142 63.200 -0.060 0.000 0.784 90 S HN 0.336 nan 8.310 nan 0.000 0.504 91 L N 0.768 121.965 121.223 -0.042 0.000 2.477 91 L HA 0.386 4.726 4.340 -0.000 0.000 0.220 91 L C 1.859 178.719 176.870 -0.016 0.000 1.106 91 L CA 0.470 55.293 54.840 -0.028 0.000 0.851 91 L CB -0.312 41.720 42.059 -0.044 0.000 0.994 91 L HN 0.385 nan 8.230 nan 0.000 0.462 92 A N 1.179 123.989 122.820 -0.017 0.000 3.019 92 A HA 0.094 4.414 4.320 -0.000 0.000 0.262 92 A C 0.162 177.744 177.584 -0.003 0.000 1.509 92 A CA -0.194 51.839 52.037 -0.007 0.000 1.159 92 A CB -0.922 18.073 19.000 -0.007 0.000 1.042 92 A HN 0.424 nan 8.150 nan 0.000 0.641 93 N N 0.624 119.324 118.700 0.001 0.000 2.321 93 N HA 0.275 5.015 4.740 -0.000 0.000 0.299 93 N C -2.198 173.316 175.510 0.007 0.000 1.048 93 N CA -1.679 51.373 53.050 0.003 0.000 0.836 93 N CB 2.372 40.861 38.487 0.004 0.000 1.269 93 N HN -0.069 nan 8.380 nan 0.000 0.486 94 P HA -0.163 nan 4.420 nan 0.000 0.216 94 P C 0.666 177.966 177.300 -0.000 0.000 1.153 94 P CA 1.423 64.525 63.100 0.003 0.000 0.858 94 P CB 0.343 32.043 31.700 -0.000 0.000 0.789 95 E N -0.249 119.948 120.200 -0.006 0.000 2.267 95 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 95 E C 1.477 178.061 176.600 -0.026 0.000 0.998 95 E CA 0.778 57.166 56.400 -0.021 0.000 0.830 95 E CB -0.296 29.389 29.700 -0.025 0.000 0.751 95 E HN 0.451 nan 8.360 nan 0.000 0.491 96 R N 0.347 120.855 120.500 0.013 0.000 2.702 96 R HA 0.286 4.626 4.340 -0.000 0.000 0.314 96 R C -0.086 176.251 176.300 0.061 0.000 1.152 96 R CA -0.194 55.941 56.100 0.059 0.000 1.097 96 R CB -0.116 30.276 30.300 0.153 0.000 1.343 96 R HN -0.012 nan 8.270 nan 0.000 0.575 97 I N 1.839 122.426 120.570 0.028 0.000 2.416 97 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 97 I C -0.517 175.625 176.117 0.041 0.000 1.051 97 I CA -0.486 60.834 61.300 0.034 0.000 1.375 97 I CB 0.987 39.000 38.000 0.022 0.000 1.407 97 I HN 0.111 nan 8.210 nan 0.000 0.516 98 L N 9.094 130.359 121.223 0.070 0.000 2.370 98 L HA 0.606 4.946 4.340 -0.000 0.000 0.266 98 L C -2.265 174.661 176.870 0.093 0.000 1.002 98 L CA -2.520 52.364 54.840 0.074 0.000 0.818 98 L CB 1.275 43.394 42.059 0.100 0.000 1.325 98 L HN 0.256 nan 8.230 nan 0.000 0.418 99 P HA 0.304 nan 4.420 nan 0.000 0.270 99 P C 0.520 177.893 177.300 0.121 0.000 1.223 99 P CA 0.445 63.583 63.100 0.063 0.000 0.785 99 P CB 0.595 32.308 31.700 0.020 0.000 0.923 100 G N 0.711 109.595 108.800 0.141 0.000 2.162 100 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.260 100 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.260 100 G C 0.668 175.767 174.900 0.333 0.000 0.976 100 G CA 0.391 45.622 45.100 0.218 0.000 0.655 100 G HN 1.117 nan 8.290 nan 0.000 0.533 101 G N -1.874 107.083 108.800 0.261 0.000 2.303 101 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.260 101 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.260 101 G C -0.116 174.890 174.900 0.176 0.000 1.106 101 G CA 0.502 45.717 45.100 0.191 0.000 0.900 101 G HN 1.341 nan 8.290 nan 0.000 0.495 102 Y N -1.499 118.823 120.300 0.036 0.000 2.524 102 Y HA 0.640 5.190 4.550 -0.000 0.000 0.344 102 Y C 0.667 176.485 175.900 -0.137 0.000 1.012 102 Y CA -1.017 57.032 58.100 -0.086 0.000 1.068 102 Y CB 2.239 40.681 38.460 -0.030 0.000 1.249 102 Y HN 0.305 nan 8.280 nan 0.000 0.468 103 V N 0.931 120.746 119.914 -0.165 0.000 2.732 103 V HA 0.272 4.392 4.120 -0.000 0.000 0.310 103 V C -1.087 174.999 176.094 -0.013 0.000 1.053 103 V CA -1.346 60.901 62.300 -0.089 0.000 0.957 103 V CB 1.504 33.223 31.823 -0.173 0.000 1.018 103 V HN 0.644 nan 8.190 nan 0.000 0.452 104 Y N 2.719 122.982 120.300 -0.062 0.000 2.486 104 Y HA 0.451 5.001 4.550 0.000 0.000 0.348 104 Y C 0.590 176.461 175.900 -0.048 0.000 1.000 104 Y CA -0.435 57.641 58.100 -0.041 0.000 1.253 104 Y CB 0.535 38.980 38.460 -0.025 0.000 1.140 104 Y HN 0.573 nan 8.280 nan 0.000 0.526 105 L N 4.113 125.070 121.223 -0.443 0.000 2.766 105 L HA 0.059 4.399 4.340 -0.000 0.000 0.242 105 L C 1.671 178.268 176.870 -0.454 0.000 1.136 105 L CA 0.213 54.845 54.840 -0.346 0.000 0.933 105 L CB 0.109 42.050 42.059 -0.197 0.000 1.241 105 L HN 0.576 nan 8.230 nan 0.000 0.522 106 T N 0.254 114.295 114.554 -0.855 0.000 2.720 106 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 106 T C 1.573 176.096 174.700 -0.294 0.000 1.037 106 T CA 1.949 63.725 62.100 -0.539 0.000 1.144 106 T CB -0.232 68.317 68.868 -0.531 0.000 0.864 106 T HN 0.529 nan 8.240 nan 0.000 0.444 107 D N 1.223 121.455 120.400 -0.280 0.000 2.144 107 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 107 D C 1.979 178.254 176.300 -0.041 0.000 0.978 107 D CA 0.846 54.820 54.000 -0.043 0.000 0.833 107 D CB -0.645 40.210 40.800 0.092 0.000 0.961 107 D HN 0.334 nan 8.370 nan 0.000 0.470 108 I N 0.494 121.021 120.570 -0.071 0.000 2.315 108 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 108 I C 2.393 178.500 176.117 -0.018 0.000 1.117 108 I CA 0.656 61.936 61.300 -0.032 0.000 1.404 108 I CB -0.156 37.818 38.000 -0.043 0.000 1.071 108 I HN -0.043 nan 8.210 nan 0.000 0.419 109 L N -0.238 120.957 121.223 -0.046 0.000 2.622 109 L HA 0.029 4.369 4.340 -0.000 0.000 0.233 109 L C 1.790 178.662 176.870 0.002 0.000 1.156 109 L CA 0.640 55.473 54.840 -0.012 0.000 0.866 109 L CB -0.521 41.523 42.059 -0.025 0.000 0.980 109 L HN 0.337 nan 8.230 nan 0.000 0.448 110 G N -1.042 107.755 108.800 -0.005 0.000 3.441 110 G HA2 0.067 4.027 3.960 -0.000 0.000 0.263 110 G HA3 0.067 4.027 3.960 -0.000 0.000 0.263 110 G C 0.400 175.308 174.900 0.014 0.000 1.014 110 G CA -0.275 44.828 45.100 0.006 0.000 0.833 110 G HN 0.022 nan 8.290 nan 0.000 0.514 111 K N 1.327 121.740 120.400 0.021 0.000 2.292 111 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 111 K C -1.688 174.933 176.600 0.035 0.000 1.062 111 K CA -2.041 54.262 56.287 0.028 0.000 0.916 111 K CB 2.203 34.722 32.500 0.033 0.000 1.166 111 K HN -0.155 nan 8.250 nan 0.000 0.458 112 P HA -0.297 nan 4.420 nan 0.000 0.218 112 P C 1.131 178.451 177.300 0.034 0.000 1.154 112 P CA 1.544 64.661 63.100 0.028 0.000 0.872 112 P CB 0.240 31.950 31.700 0.016 0.000 0.790 113 S N -1.829 113.892 115.700 0.035 0.000 2.399 113 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 113 S C 1.954 176.587 174.600 0.056 0.000 1.022 113 S CA 1.364 59.587 58.200 0.038 0.000 0.983 113 S CB -1.535 61.690 63.200 0.042 0.000 0.803 113 S HN -0.019 nan 8.310 nan 0.000 0.480 114 V N 1.849 121.813 119.914 0.082 0.000 2.346 114 V HA 0.041 4.161 4.120 -0.000 0.000 0.244 114 V C 2.500 178.650 176.094 0.093 0.000 1.037 114 V CA 1.319 63.707 62.300 0.146 0.000 1.029 114 V CB -0.745 31.159 31.823 0.136 0.000 0.663 114 V HN 0.423 nan 8.190 nan 0.000 0.454 115 L N -0.385 120.876 121.223 0.064 0.000 2.083 115 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 115 L C 2.696 179.596 176.870 0.050 0.000 1.083 115 L CA 1.582 56.458 54.840 0.060 0.000 0.752 115 L CB -0.696 41.406 42.059 0.071 0.000 0.899 115 L HN 0.285 nan 8.230 nan 0.000 0.433 116 S N -0.266 115.465 115.700 0.051 0.000 2.359 116 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 116 S C 2.050 176.639 174.600 -0.017 0.000 1.039 116 S CA 1.486 59.751 58.200 0.108 0.000 1.042 116 S CB -0.034 63.214 63.200 0.080 0.000 0.915 116 S HN 0.321 nan 8.310 nan 0.000 0.439 117 K N 0.306 120.563 120.400 -0.239 0.000 2.057 117 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 117 K C 2.086 178.287 176.600 -0.665 0.000 1.050 117 K CA 1.223 57.147 56.287 -0.605 0.000 0.935 117 K CB -0.481 31.325 32.500 -1.157 0.000 0.715 117 K HN 0.270 nan 8.250 nan 0.000 0.439 118 V N 0.933 120.575 119.914 -0.454 0.000 2.358 118 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 118 V C 2.459 178.303 176.094 -0.416 0.000 1.047 118 V CA 2.175 64.240 62.300 -0.392 0.000 1.035 118 V CB -0.986 30.723 31.823 -0.190 0.000 0.658 118 V HN 0.462 nan 8.190 nan 0.000 0.452 119 G N -0.431 108.294 108.800 -0.125 0.000 2.440 119 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 119 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 119 G C 1.648 176.505 174.900 -0.071 0.000 1.154 119 G CA 1.120 46.274 45.100 0.091 0.000 0.767 119 G HN 0.496 nan 8.290 nan 0.000 0.552 120 K N -0.407 119.727 120.400 -0.444 0.000 2.097 120 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 120 K C 2.365 178.712 176.600 -0.422 0.000 1.050 120 K CA 0.865 56.627 56.287 -0.874 0.000 0.938 120 K CB -0.215 31.690 32.500 -0.992 0.000 0.718 120 K HN 0.242 nan 8.250 nan 0.000 0.442 121 L N 0.944 121.953 121.223 -0.358 0.000 2.017 121 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 121 L C 1.751 178.551 176.870 -0.116 0.000 1.073 121 L CA 1.669 56.365 54.840 -0.240 0.000 0.745 121 L CB -0.829 41.037 42.059 -0.322 0.000 0.894 121 L HN 0.220 nan 8.230 nan 0.000 0.432 122 F N -0.254 119.651 119.950 -0.076 0.000 2.069 122 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 122 F C 2.512 178.339 175.800 0.045 0.000 1.113 122 F CA 0.846 58.855 58.000 0.016 0.000 1.214 122 F CB -0.571 38.491 39.000 0.104 0.000 0.978 122 F HN 0.242 nan 8.300 nan 0.000 0.474 123 A N -0.959 121.980 122.820 0.198 0.000 1.933 123 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 123 A C 2.215 179.826 177.584 0.045 0.000 1.175 123 A CA 2.016 54.125 52.037 0.120 0.000 0.628 123 A CB -1.003 18.062 19.000 0.107 0.000 0.814 123 A HN 0.363 nan 8.150 nan 0.000 0.444 124 S N -0.827 114.840 115.700 -0.055 0.000 2.371 124 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 124 S C 1.896 176.388 174.600 -0.181 0.000 1.029 124 S CA 1.465 59.606 58.200 -0.098 0.000 0.978 124 S CB -0.415 62.720 63.200 -0.109 0.000 0.833 124 S HN 0.283 nan 8.310 nan 0.000 0.466 125 V N 0.659 120.396 119.914 -0.295 0.000 2.343 125 V HA -0.045 4.075 4.120 -0.000 0.000 0.247 125 V C 1.507 177.337 176.094 -0.440 0.000 1.051 125 V CA 1.533 63.515 62.300 -0.530 0.000 1.036 125 V CB -0.677 30.677 31.823 -0.781 0.000 0.654 125 V HN 0.538 nan 8.190 nan 0.000 0.451 126 F N -0.182 119.735 119.950 -0.055 0.000 2.639 126 F HA 0.475 5.002 4.527 -0.000 0.000 0.300 126 F C 1.861 177.638 175.800 -0.038 0.000 1.109 126 F CA 0.014 57.985 58.000 -0.048 0.000 1.335 126 F CB -0.819 38.135 39.000 -0.076 0.000 1.014 126 F HN 0.022 nan 8.300 nan 0.000 0.537 127 A N 0.074 122.957 122.820 0.105 0.000 1.978 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 127 A C 1.900 179.576 177.584 0.153 0.000 1.170 127 A CA 1.799 53.924 52.037 0.146 0.000 0.636 127 A CB -0.346 18.736 19.000 0.137 0.000 0.810 127 A HN 0.322 nan 8.150 nan 0.000 0.448 128 E N -0.416 119.844 120.200 0.100 0.000 2.474 128 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 128 E C 0.408 177.053 176.600 0.074 0.000 1.039 128 E CA -0.109 56.341 56.400 0.082 0.000 0.881 128 E CB 0.254 29.985 29.700 0.052 0.000 0.970 128 E HN 0.423 nan 8.360 nan 0.000 0.486 129 R N 0.939 121.492 120.500 0.088 0.000 2.531 129 R HA 0.247 4.587 4.340 -0.000 0.000 0.273 129 R C -0.128 176.182 176.300 0.015 0.000 1.070 129 R CA -0.356 55.782 56.100 0.064 0.000 1.112 129 R CB 0.455 30.811 30.300 0.093 0.000 1.049 129 R HN 0.018 nan 8.270 nan 0.000 0.508 130 E N 1.728 121.928 120.200 -0.001 0.000 2.217 130 E HA 0.224 4.574 4.350 -0.000 0.000 0.279 130 E C -0.584 175.983 176.600 -0.055 0.000 1.068 130 E CA 0.236 56.623 56.400 -0.021 0.000 0.882 130 E CB 0.414 30.105 29.700 -0.015 0.000 1.039 130 E HN 0.316 nan 8.360 nan 0.000 0.418 131 I N 3.591 124.115 120.570 -0.077 0.000 2.512 131 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 131 I C 0.016 176.068 176.117 -0.108 0.000 1.069 131 I CA -0.509 60.723 61.300 -0.113 0.000 1.056 131 I CB 1.983 39.896 38.000 -0.146 0.000 1.229 131 I HN 0.502 nan 8.210 nan 0.000 0.429 132 D N 3.744 124.079 120.400 -0.109 0.000 2.324 132 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 132 D C 0.228 176.456 176.300 -0.120 0.000 0.984 132 D CA 1.113 55.053 54.000 -0.099 0.000 0.885 132 D CB 1.620 42.367 40.800 -0.088 0.000 0.996 132 D HN 0.236 nan 8.370 nan 0.000 0.505 133 V N 0.440 120.266 119.914 -0.147 0.000 3.120 133 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 133 V C -1.612 174.364 176.094 -0.197 0.000 1.238 133 V CA -0.740 61.459 62.300 -0.169 0.000 1.008 133 V CB 2.494 34.214 31.823 -0.172 0.000 1.064 133 V HN -0.239 nan 8.190 nan 0.000 0.434 134 V N 6.466 126.250 119.914 -0.217 0.000 2.472 134 V HA 0.577 4.697 4.120 -0.000 0.000 0.290 134 V C 0.112 176.065 176.094 -0.235 0.000 1.037 134 V CA -0.309 61.850 62.300 -0.235 0.000 0.908 134 V CB 1.493 33.175 31.823 -0.234 0.000 0.985 134 V HN 0.939 nan 8.190 nan 0.000 0.454 135 M N 4.357 123.824 119.600 -0.222 0.000 2.465 135 M HA 0.715 5.195 4.480 -0.000 0.000 0.316 135 M C -0.735 175.463 176.300 -0.170 0.000 1.121 135 M CA 0.120 55.303 55.300 -0.195 0.000 0.934 135 M CB 2.179 34.663 32.600 -0.192 0.000 1.692 135 M HN 0.730 nan 8.290 nan 0.000 0.444 136 T N 2.383 116.857 114.554 -0.134 0.000 2.843 136 T HA 0.547 4.897 4.350 -0.000 0.000 0.302 136 T C -2.013 172.643 174.700 -0.072 0.000 1.232 136 T CA -0.552 61.489 62.100 -0.098 0.000 1.009 136 T CB 1.919 70.746 68.868 -0.067 0.000 1.254 136 T HN 0.666 nan 8.240 nan 0.000 0.504 137 V N 2.791 122.671 119.914 -0.056 0.000 2.472 137 V HA 0.844 4.964 4.120 -0.000 0.000 0.290 137 V C 0.571 176.669 176.094 0.006 0.000 1.037 137 V CA -0.221 62.057 62.300 -0.036 0.000 0.908 137 V CB 0.673 32.461 31.823 -0.058 0.000 0.985 137 V HN 1.219 nan 8.190 nan 0.000 0.454 138 A N 4.760 127.592 122.820 0.020 0.000 2.547 138 A HA 0.406 4.726 4.320 -0.000 0.000 0.233 138 A C 0.997 178.612 177.584 0.050 0.000 1.067 138 A CA 0.893 52.953 52.037 0.038 0.000 0.763 138 A CB 0.229 19.252 19.000 0.038 0.000 1.007 138 A HN 1.073 nan 8.150 nan 0.000 0.506 139 T N 0.712 115.298 114.554 0.054 0.000 3.028 139 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 139 T C 1.805 176.533 174.700 0.048 0.000 0.979 139 T CA 0.586 62.714 62.100 0.047 0.000 1.004 139 T CB -0.031 68.861 68.868 0.041 0.000 1.120 139 T HN 0.647 nan 8.240 nan 0.000 0.482 140 K N 1.186 121.617 120.400 0.051 0.000 2.103 140 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 140 K C 2.057 178.689 176.600 0.054 0.000 1.048 140 K CA 1.388 57.701 56.287 0.045 0.000 0.930 140 K CB -0.228 32.301 32.500 0.048 0.000 0.716 140 K HN 0.312 nan 8.250 nan 0.000 0.444 141 G N -0.034 108.805 108.800 0.065 0.000 2.920 141 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.208 141 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.208 141 G C 1.171 176.121 174.900 0.082 0.000 1.159 141 G CA -0.110 45.035 45.100 0.075 0.000 0.784 141 G HN 0.123 nan 8.290 nan 0.000 0.535 142 I N 1.258 121.880 120.570 0.087 0.000 2.127 142 I HA -0.114 4.056 4.170 -0.000 0.000 0.241 142 I C -0.067 176.170 176.117 0.200 0.000 1.075 142 I CA 1.102 62.484 61.300 0.137 0.000 1.334 142 I CB -0.692 37.386 38.000 0.130 0.000 1.040 142 I HN 0.091 nan 8.210 nan 0.000 0.405 143 P HA -0.192 nan 4.420 nan 0.000 0.215 143 P C 2.027 179.424 177.300 0.162 0.000 1.153 143 P CA 1.392 64.573 63.100 0.135 0.000 0.853 143 P CB 0.008 31.749 31.700 0.069 0.000 0.788 144 L N -0.994 120.314 121.223 0.143 0.000 2.042 144 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 144 L C 2.186 179.162 176.870 0.176 0.000 1.076 144 L CA 1.903 56.845 54.840 0.170 0.000 0.749 144 L CB -0.761 41.406 42.059 0.180 0.000 0.893 144 L HN -0.022 nan 8.230 nan 0.000 0.432 145 A N -1.337 121.555 122.820 0.121 0.000 1.929 145 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 145 A C 1.905 179.472 177.584 -0.029 0.000 1.176 145 A CA 1.177 53.225 52.037 0.018 0.000 0.628 145 A CB -0.801 18.163 19.000 -0.059 0.000 0.816 145 A HN 0.462 nan 8.150 nan 0.000 0.444 146 Y N -0.003 120.310 120.300 0.023 0.000 2.242 146 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 146 Y C 2.865 178.779 175.900 0.023 0.000 1.137 146 Y CA 0.924 59.029 58.100 0.007 0.000 1.181 146 Y CB -0.322 38.134 38.460 -0.007 0.000 0.989 146 Y HN 0.346 nan 8.280 nan 0.000 0.527 147 A N 0.097 123.037 122.820 0.199 0.000 1.865 147 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 147 A C 2.450 180.176 177.584 0.237 0.000 1.191 147 A CA 2.021 54.163 52.037 0.176 0.000 0.623 147 A CB -1.350 17.762 19.000 0.187 0.000 0.826 147 A HN 0.407 nan 8.150 nan 0.000 0.444 148 A N -0.222 122.743 122.820 0.240 0.000 1.908 148 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 148 A C 2.514 180.185 177.584 0.144 0.000 1.181 148 A CA 2.309 54.500 52.037 0.257 0.000 0.627 148 A CB -1.083 18.066 19.000 0.248 0.000 0.818 148 A HN 1.156 nan 8.150 nan 0.000 0.445 149 A N 0.269 123.103 122.820 0.023 0.000 1.972 149 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 149 A C 2.464 180.033 177.584 -0.025 0.000 1.169 149 A CA 2.254 54.254 52.037 -0.062 0.000 0.635 149 A CB -0.896 17.982 19.000 -0.203 0.000 0.810 149 A HN 0.963 nan 8.150 nan 0.000 0.446 150 S N -1.427 114.270 115.700 -0.004 0.000 2.402 150 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 150 S C 1.809 176.343 174.600 -0.110 0.000 1.021 150 S CA 1.274 59.428 58.200 -0.077 0.000 0.974 150 S CB -0.822 62.295 63.200 -0.138 0.000 0.800 150 S HN 0.596 nan 8.310 nan 0.000 0.484 151 Y N 0.706 121.025 120.300 0.030 0.000 2.373 151 Y HA 0.207 4.757 4.550 -0.000 0.000 0.293 151 Y C 2.086 178.027 175.900 0.067 0.000 1.129 151 Y CA 0.319 58.452 58.100 0.054 0.000 1.226 151 Y CB -0.071 38.418 38.460 0.048 0.000 1.000 151 Y HN 0.245 nan 8.280 nan 0.000 0.549 152 L N 0.122 121.409 121.223 0.107 0.000 2.446 152 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 152 L C 0.729 177.528 176.870 -0.120 0.000 1.116 152 L CA 0.839 55.596 54.840 -0.138 0.000 0.844 152 L CB -1.355 40.607 42.059 -0.162 0.000 0.970 152 L HN 0.394 nan 8.230 nan 0.000 0.457 153 N N 0.545 119.232 118.700 -0.022 0.000 2.727 153 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 153 N C -0.474 175.006 175.510 -0.050 0.000 1.040 153 N CA 0.582 53.622 53.050 -0.017 0.000 0.712 153 N CB -0.580 37.932 38.487 0.042 0.000 0.912 153 N HN 0.181 nan 8.380 nan 0.000 0.545 154 V N -2.308 117.558 119.914 -0.078 0.000 3.040 154 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 154 V C -2.468 173.558 176.094 -0.112 0.000 1.115 154 V CA -1.729 60.514 62.300 -0.096 0.000 0.998 154 V CB 1.740 33.488 31.823 -0.124 0.000 1.042 154 V HN -0.068 nan 8.190 nan 0.000 0.433 155 P HA 0.404 nan 4.420 nan 0.000 0.272 155 P C -0.786 176.375 177.300 -0.232 0.000 1.230 155 P CA -0.216 62.804 63.100 -0.134 0.000 0.788 155 P CB 0.830 32.473 31.700 -0.095 0.000 0.949 156 V N 2.204 121.911 119.914 -0.345 0.000 2.547 156 V HA 0.321 4.441 4.120 -0.000 0.000 0.299 156 V C -0.020 175.915 176.094 -0.264 0.000 1.040 156 V CA -0.523 61.493 62.300 -0.473 0.000 0.913 156 V CB 2.012 33.141 31.823 -1.156 0.000 0.992 156 V HN 0.204 nan 8.190 nan 0.000 0.449 157 V N 6.213 125.997 119.914 -0.216 0.000 2.487 157 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 157 V C -0.347 175.677 176.094 -0.117 0.000 1.028 157 V CA -0.401 61.810 62.300 -0.149 0.000 0.860 157 V CB 1.822 33.537 31.823 -0.181 0.000 0.991 157 V HN 0.656 nan 8.190 nan 0.000 0.427 158 I N 5.383 125.916 120.570 -0.061 0.000 2.355 158 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 158 I C -0.274 175.823 176.117 -0.033 0.000 0.999 158 I CA -0.760 60.523 61.300 -0.029 0.000 1.163 158 I CB 1.891 39.909 38.000 0.029 0.000 1.316 158 I HN 0.254 nan 8.210 nan 0.000 0.454 159 V N 6.963 126.849 119.914 -0.046 0.000 2.530 159 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 159 V C 0.407 176.494 176.094 -0.011 0.000 1.048 159 V CA -0.679 61.597 62.300 -0.039 0.000 0.997 159 V CB 0.873 32.653 31.823 -0.071 0.000 0.987 159 V HN 0.600 nan 8.190 nan 0.000 0.477 160 R N 3.987 124.492 120.500 0.009 0.000 2.404 160 R HA 0.411 4.751 4.340 -0.000 0.000 0.291 160 R C 0.137 176.466 176.300 0.048 0.000 1.025 160 R CA -0.607 55.511 56.100 0.028 0.000 0.991 160 R CB 0.811 31.130 30.300 0.031 0.000 1.053 160 R HN 0.653 nan 8.270 nan 0.000 0.479 161 K N 0.648 121.088 120.400 0.066 0.000 2.373 161 K HA 0.181 4.501 4.320 -0.000 0.000 0.202 161 K C -0.709 175.937 176.600 0.078 0.000 1.025 161 K CA -0.376 55.974 56.287 0.105 0.000 1.115 161 K CB 0.223 32.808 32.500 0.142 0.000 0.858 161 K HN 0.506 nan 8.250 nan 0.000 0.525 168 G N 1.615 110.411 108.800 -0.008 0.000 4.365 168 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.214 168 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.214 168 G C 1.058 175.947 174.900 -0.019 0.000 1.450 168 G CA 0.914 46.004 45.100 -0.016 0.000 0.937 168 G HN 0.506 nan 8.290 nan 0.000 0.625 169 S N 0.493 116.190 115.700 -0.005 0.000 2.603 169 S HA 0.388 4.858 4.470 -0.000 0.000 0.229 169 S C 0.740 175.352 174.600 0.019 0.000 0.972 169 S CA 1.633 59.835 58.200 0.004 0.000 0.935 169 S CB 0.115 63.323 63.200 0.013 0.000 0.769 169 S HN 0.881 nan 8.310 nan 0.000 0.536 170 T N 1.958 116.519 114.554 0.013 0.000 2.841 170 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 170 T C -0.740 173.965 174.700 0.009 0.000 1.000 170 T CA -0.554 61.565 62.100 0.032 0.000 0.977 170 T CB 1.930 70.818 68.868 0.034 0.000 0.979 170 T HN 0.029 nan 8.240 nan 0.000 0.446 171 V N 3.024 122.955 119.914 0.030 0.000 2.398 171 V HA 0.582 4.702 4.120 -0.000 0.000 0.286 171 V C 0.051 176.167 176.094 0.036 0.000 1.026 171 V CA -0.542 61.749 62.300 -0.014 0.000 0.868 171 V CB 1.551 33.307 31.823 -0.112 0.000 0.982 171 V HN 0.930 nan 8.190 nan 0.000 0.443 172 S N 5.340 121.050 115.700 0.018 0.000 2.536 172 S HA 0.773 5.243 4.470 -0.000 0.000 0.298 172 S C -0.891 173.731 174.600 0.037 0.000 1.083 172 S CA -0.510 57.713 58.200 0.038 0.000 0.995 172 S CB 1.666 64.887 63.200 0.036 0.000 1.058 172 S HN 0.458 nan 8.310 nan 0.000 0.488 173 I N 3.151 123.758 120.570 0.062 0.000 2.569 173 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 173 I C -0.840 175.366 176.117 0.147 0.000 1.088 173 I CA -0.872 60.471 61.300 0.072 0.000 1.047 173 I CB 2.080 40.105 38.000 0.041 0.000 1.237 173 I HN 0.519 nan 8.210 nan 0.000 0.421 174 N N 6.336 125.118 118.700 0.136 0.000 2.509 174 N HA 0.609 5.349 4.740 -0.000 0.000 0.287 174 N C -0.864 174.799 175.510 0.254 0.000 1.121 174 N CA -0.089 53.061 53.050 0.166 0.000 0.977 174 N CB 1.591 40.118 38.487 0.067 0.000 1.167 174 N HN 0.574 nan 8.380 nan 0.000 0.476 175 Y N -2.894 117.407 120.300 0.002 0.000 2.750 175 Y HA 0.594 5.144 4.550 -0.000 0.000 0.335 175 Y C -1.433 174.467 175.900 0.001 0.000 1.252 175 Y CA -1.417 56.683 58.100 -0.001 0.000 1.064 175 Y CB 0.674 39.132 38.460 -0.003 0.000 1.321 175 Y HN 0.178 nan 8.280 nan 0.000 0.451 176 V N -0.061 119.799 119.914 -0.089 0.000 2.444 176 V HA 0.677 4.797 4.120 -0.000 0.000 0.294 176 V C -0.115 175.952 176.094 -0.046 0.000 1.022 176 V CA -0.440 61.757 62.300 -0.172 0.000 0.850 176 V CB 0.636 32.419 31.823 -0.066 0.000 0.992 176 V HN 0.957 nan 8.190 nan 0.000 0.426 177 S N 3.516 119.153 115.700 -0.105 0.000 2.617 177 S HA 0.554 5.024 4.470 -0.000 0.000 0.269 177 S C 1.418 176.051 174.600 0.056 0.000 1.292 177 S CA 0.298 58.532 58.200 0.057 0.000 1.010 177 S CB 1.300 64.550 63.200 0.083 0.000 0.944 177 S HN 1.410 nan 8.310 nan 0.000 0.536 178 G N 1.118 109.973 108.800 0.092 0.000 3.026 178 G HA2 0.022 3.982 3.960 -0.000 0.000 0.208 178 G HA3 0.022 3.982 3.960 -0.000 0.000 0.208 178 G C 1.028 176.056 174.900 0.213 0.000 1.169 178 G CA 0.400 45.562 45.100 0.104 0.000 0.788 178 G HN 0.657 nan 8.290 nan 0.000 0.533 179 S N -1.049 114.771 115.700 0.200 0.000 2.556 179 S HA 0.480 4.950 4.470 -0.000 0.000 0.216 179 S C 0.729 175.361 174.600 0.052 0.000 0.970 179 S CA 0.322 58.615 58.200 0.154 0.000 0.912 179 S CB 0.053 63.315 63.200 0.102 0.000 0.790 179 S HN 0.237 nan 8.310 nan 0.000 0.504 180 S N -0.581 115.144 115.700 0.040 0.000 2.671 180 S HA 0.407 4.876 4.470 -0.000 0.000 0.270 180 S C -0.774 173.822 174.600 -0.006 0.000 1.166 180 S CA -0.672 57.531 58.200 0.004 0.000 0.868 180 S CB 0.509 63.696 63.200 -0.022 0.000 1.190 180 S HN 0.371 nan 8.310 nan 0.000 0.494 181 N N -0.631 118.058 118.700 -0.019 0.000 2.160 181 N HA 0.226 4.966 4.740 -0.000 0.000 0.226 181 N C -0.625 174.859 175.510 -0.044 0.000 1.256 181 N CA -0.109 52.926 53.050 -0.026 0.000 0.890 181 N CB 0.625 39.105 38.487 -0.012 0.000 1.116 181 N HN 0.260 nan 8.380 nan 0.000 0.517 182 R N 1.143 121.610 120.500 -0.054 0.000 2.490 182 R HA 0.281 4.621 4.340 -0.000 0.000 0.280 182 R C -0.019 176.214 176.300 -0.112 0.000 1.077 182 R CA -0.084 55.977 56.100 -0.066 0.000 1.065 182 R CB 1.177 31.443 30.300 -0.057 0.000 1.003 182 R HN 0.086 nan 8.270 nan 0.000 0.470 183 I N 2.989 123.496 120.570 -0.104 0.000 2.598 183 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 183 I C 0.605 176.610 176.117 -0.188 0.000 1.140 183 I CA 0.518 61.732 61.300 -0.143 0.000 1.420 183 I CB 0.280 38.233 38.000 -0.079 0.000 1.387 183 I HN 0.400 nan 8.210 nan 0.000 0.553 184 Q N 4.012 123.591 119.800 -0.367 0.000 2.297 184 Q HA 0.527 4.867 4.340 -0.000 0.000 0.268 184 Q C -0.330 175.574 176.000 -0.160 0.000 1.045 184 Q CA -0.842 54.758 55.803 -0.339 0.000 0.861 184 Q CB 2.526 30.954 28.738 -0.517 0.000 1.344 184 Q HN 0.735 nan 8.270 nan 0.000 0.452 185 T N -1.025 113.583 114.554 0.090 0.000 2.824 185 T HA 0.708 5.058 4.350 -0.000 0.000 0.282 185 T C -0.370 174.507 174.700 0.294 0.000 0.993 185 T CA -0.912 61.321 62.100 0.222 0.000 0.967 185 T CB 0.672 69.603 68.868 0.105 0.000 0.960 185 T HN 0.598 nan 8.240 nan 0.000 0.441 186 M N 1.945 121.703 119.600 0.263 0.000 2.508 186 M HA 0.832 5.312 4.480 -0.000 0.000 0.327 186 M C -0.448 175.887 176.300 0.059 0.000 1.160 186 M CA -0.793 54.565 55.300 0.097 0.000 0.980 186 M CB 2.247 34.785 32.600 -0.105 0.000 1.693 186 M HN 0.768 nan 8.290 nan 0.000 0.452 187 S N 1.972 117.700 115.700 0.046 0.000 2.579 187 S HA 0.888 5.358 4.470 -0.000 0.000 0.272 187 S C -1.581 173.054 174.600 0.059 0.000 1.141 187 S CA -0.850 57.385 58.200 0.058 0.000 0.843 187 S CB 2.272 65.506 63.200 0.056 0.000 1.122 187 S HN 0.893 nan 8.310 nan 0.000 0.468 188 L N 1.582 122.866 121.223 0.101 0.000 2.505 188 L HA 0.803 5.143 4.340 -0.000 0.000 0.266 188 L C -0.092 176.878 176.870 0.167 0.000 0.954 188 L CA -0.281 54.624 54.840 0.109 0.000 0.852 188 L CB 1.638 43.758 42.059 0.100 0.000 1.282 188 L HN 1.222 nan 8.230 nan 0.000 0.403 189 A N 3.960 126.845 122.820 0.109 0.000 2.498 189 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 189 A C 0.982 178.682 177.584 0.193 0.000 1.068 189 A CA 0.121 52.225 52.037 0.112 0.000 0.766 189 A CB 0.130 19.169 19.000 0.064 0.000 1.003 189 A HN 0.893 nan 8.150 nan 0.000 0.497 190 K N 0.942 121.463 120.400 0.200 0.000 2.147 190 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 190 K C 1.941 178.659 176.600 0.198 0.000 1.049 190 K CA 1.771 58.234 56.287 0.294 0.000 0.936 190 K CB -0.088 32.488 32.500 0.127 0.000 0.722 190 K HN 0.838 nan 8.250 nan 0.000 0.446 191 R N 0.193 120.755 120.500 0.103 0.000 2.339 191 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 191 R C 1.090 177.408 176.300 0.031 0.000 1.018 191 R CA 1.000 57.135 56.100 0.058 0.000 1.036 191 R CB 0.082 30.405 30.300 0.038 0.000 0.899 191 R HN -0.119 nan 8.270 nan 0.000 0.473 192 S N 0.129 115.844 115.700 0.025 0.000 2.524 192 S HA 0.181 4.651 4.470 -0.000 0.000 0.216 192 S C 0.351 174.888 174.600 -0.105 0.000 0.987 192 S CA 0.076 58.257 58.200 -0.031 0.000 0.909 192 S CB 0.159 63.342 63.200 -0.029 0.000 0.781 192 S HN 0.468 nan 8.310 nan 0.000 0.521 193 M N 1.211 120.730 119.600 -0.136 0.000 2.322 193 M HA 0.333 4.813 4.480 -0.000 0.000 0.285 193 M C -1.799 174.420 176.300 -0.135 0.000 1.119 193 M CA -0.470 54.681 55.300 -0.249 0.000 0.953 193 M CB 1.393 33.649 32.600 -0.573 0.000 1.701 193 M HN -0.283 nan 8.290 nan 0.000 0.479 194 K N 2.722 123.069 120.400 -0.088 0.000 2.401 194 K HA 0.216 4.536 4.320 -0.000 0.000 0.278 194 K C -0.091 176.525 176.600 0.027 0.000 1.018 194 K CA 0.226 56.506 56.287 -0.011 0.000 0.981 194 K CB 0.653 33.138 32.500 -0.025 0.000 0.933 194 K HN 0.798 nan 8.250 nan 0.000 0.477 195 T N -0.852 113.772 114.554 0.117 0.000 2.903 195 T HA 0.189 4.539 4.350 -0.000 0.000 0.314 195 T C 1.254 175.990 174.700 0.060 0.000 1.078 195 T CA 0.023 62.210 62.100 0.144 0.000 1.114 195 T CB 0.913 69.852 68.868 0.119 0.000 0.987 195 T HN 0.848 nan 8.240 nan 0.000 0.548 196 G N 1.317 110.150 108.800 0.055 0.000 2.212 196 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.266 196 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.266 196 G C 0.386 175.281 174.900 -0.008 0.000 0.978 196 G CA 0.231 45.342 45.100 0.019 0.000 0.632 196 G HN 1.087 nan 8.290 nan 0.000 0.537 197 S N 1.177 116.861 115.700 -0.026 0.000 2.558 197 S HA 0.261 4.731 4.470 -0.000 0.000 0.288 197 S C 0.486 175.044 174.600 -0.070 0.000 1.318 197 S CA -0.166 57.996 58.200 -0.062 0.000 1.056 197 S CB 0.476 63.612 63.200 -0.106 0.000 0.853 197 S HN 0.445 nan 8.310 nan 0.000 0.505 198 N N 2.178 120.832 118.700 -0.076 0.000 2.414 198 N HA 0.259 4.999 4.740 -0.000 0.000 0.256 198 N C -1.036 174.399 175.510 -0.124 0.000 1.029 198 N CA -0.132 52.866 53.050 -0.087 0.000 0.948 198 N CB 1.233 39.676 38.487 -0.073 0.000 1.102 198 N HN 0.204 nan 8.380 nan 0.000 0.496 199 V N 3.171 123.000 119.914 -0.142 0.000 2.417 199 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 199 V C 0.003 175.960 176.094 -0.228 0.000 1.024 199 V CA -0.935 61.257 62.300 -0.179 0.000 0.861 199 V CB 1.814 33.533 31.823 -0.173 0.000 0.985 199 V HN 0.427 nan 8.190 nan 0.000 0.436 200 L N 6.989 128.048 121.223 -0.274 0.000 2.260 200 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 200 L C -0.267 176.397 176.870 -0.342 0.000 1.057 200 L CA 0.373 54.982 54.840 -0.385 0.000 0.811 200 L CB 0.497 42.289 42.059 -0.445 0.000 1.184 200 L HN 0.512 nan 8.230 nan 0.000 0.429 201 I N 6.246 126.613 120.570 -0.339 0.000 2.371 201 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 201 I C -0.333 175.589 176.117 -0.325 0.000 1.028 201 I CA -0.210 60.924 61.300 -0.276 0.000 1.345 201 I CB 0.838 38.708 38.000 -0.217 0.000 1.407 201 I HN 0.437 nan 8.210 nan 0.000 0.501 202 I N 5.602 126.005 120.570 -0.277 0.000 2.436 202 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 202 I C -0.659 175.363 176.117 -0.159 0.000 1.010 202 I CA -0.283 60.837 61.300 -0.300 0.000 1.098 202 I CB 1.678 39.515 38.000 -0.272 0.000 1.266 202 I HN 0.488 nan 8.210 nan 0.000 0.434 203 D N 3.346 123.678 120.400 -0.115 0.000 2.581 203 D HA 0.278 4.918 4.640 -0.000 0.000 0.232 203 D C 0.474 176.819 176.300 0.075 0.000 1.143 203 D CA -0.290 53.696 54.000 -0.023 0.000 0.881 203 D CB 2.361 43.127 40.800 -0.057 0.000 1.500 203 D HN 0.537 nan 8.370 nan 0.000 0.458 204 D N 0.591 121.059 120.400 0.112 0.000 2.149 204 D HA -0.043 4.597 4.640 -0.000 0.000 0.206 204 D C 0.336 176.780 176.300 0.241 0.000 0.967 204 D CA 0.439 54.540 54.000 0.169 0.000 0.848 204 D CB 0.271 41.157 40.800 0.143 0.000 0.998 204 D HN 0.221 nan 8.370 nan 0.000 0.474 205 F N 0.985 120.944 119.950 0.015 0.000 2.671 205 F HA 0.399 4.926 4.527 -0.000 0.000 0.332 205 F C -1.223 174.550 175.800 -0.045 0.000 1.189 205 F CA -1.446 56.545 58.000 -0.016 0.000 0.988 205 F CB 1.613 40.599 39.000 -0.024 0.000 1.258 205 F HN -0.213 nan 8.300 nan 0.000 0.471 206 M N 7.324 126.633 119.600 -0.486 0.000 2.077 206 M HA 0.269 4.749 4.480 -0.000 0.000 0.348 206 M C 0.229 175.987 176.300 -0.902 0.000 1.252 206 M CA 0.032 54.997 55.300 -0.559 0.000 1.096 206 M CB 1.010 33.375 32.600 -0.392 0.000 1.568 206 M HN 0.807 nan 8.290 nan 0.000 0.456 207 K N 4.528 124.412 120.400 -0.861 0.000 2.102 207 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 207 K C 1.148 177.546 176.600 -0.337 0.000 1.031 207 K CA 1.505 57.347 56.287 -0.742 0.000 0.962 207 K CB 0.151 32.303 32.500 -0.579 0.000 0.811 207 K HN 0.755 nan 8.250 nan 0.000 0.453 208 A N -1.290 121.400 122.820 -0.217 0.000 2.070 208 A HA 0.422 4.742 4.320 -0.000 0.000 0.202 208 A C 1.373 178.888 177.584 -0.115 0.000 1.277 208 A CA 0.651 52.616 52.037 -0.119 0.000 0.872 208 A CB 0.504 19.473 19.000 -0.051 0.000 0.933 208 A HN 0.596 nan 8.150 nan 0.000 0.475 209 G N -1.841 106.882 108.800 -0.128 0.000 2.192 209 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.193 209 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.193 209 G C 1.243 176.111 174.900 -0.053 0.000 0.999 209 G CA 0.572 45.598 45.100 -0.124 0.000 0.659 209 G HN 1.215 nan 8.290 nan 0.000 0.503 210 G N -0.042 108.760 108.800 0.004 0.000 2.443 210 G HA2 0.082 4.042 3.960 -0.000 0.000 0.219 210 G HA3 0.082 4.042 3.960 -0.000 0.000 0.219 210 G C 1.541 176.531 174.900 0.150 0.000 1.131 210 G CA 2.423 47.579 45.100 0.094 0.000 0.775 210 G HN 0.562 nan 8.290 nan 0.000 0.547 211 T N 0.907 115.509 114.554 0.080 0.000 2.809 211 T HA 0.066 4.416 4.350 -0.000 0.000 0.260 211 T C 2.381 176.979 174.700 -0.170 0.000 1.039 211 T CA 0.483 62.556 62.100 -0.046 0.000 1.141 211 T CB -0.060 68.821 68.868 0.021 0.000 0.869 211 T HN 0.192 nan 8.240 nan 0.000 0.437 212 I N 1.596 122.088 120.570 -0.130 0.000 2.286 212 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 212 I C 2.399 178.444 176.117 -0.120 0.000 1.115 212 I CA 0.840 62.055 61.300 -0.142 0.000 1.392 212 I CB -0.241 37.666 38.000 -0.155 0.000 1.065 212 I HN 0.137 nan 8.210 nan 0.000 0.418 213 N N 0.917 119.565 118.700 -0.087 0.000 2.084 213 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 213 N C 1.926 177.397 175.510 -0.065 0.000 1.030 213 N CA 1.592 54.611 53.050 -0.053 0.000 0.849 213 N CB -0.604 37.875 38.487 -0.014 0.000 1.012 213 N HN 0.359 nan 8.380 nan 0.000 0.423 214 G N 0.399 109.132 108.800 -0.113 0.000 2.469 214 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.219 214 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.219 214 G C 1.521 176.311 174.900 -0.183 0.000 1.150 214 G CA 0.789 45.774 45.100 -0.192 0.000 0.763 214 G HN 0.263 nan 8.290 nan 0.000 0.561 215 M N -0.229 119.250 119.600 -0.201 0.000 2.175 215 M HA 0.072 4.552 4.480 -0.000 0.000 0.264 215 M C 2.576 178.821 176.300 -0.091 0.000 1.063 215 M CA 1.070 56.279 55.300 -0.151 0.000 1.119 215 M CB -0.259 32.244 32.600 -0.162 0.000 1.377 215 M HN 0.219 nan 8.290 nan 0.000 0.415 216 I N 0.071 120.593 120.570 -0.079 0.000 2.252 216 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 216 I C 1.864 177.968 176.117 -0.021 0.000 1.102 216 I CA 1.352 62.623 61.300 -0.048 0.000 1.385 216 I CB -0.563 37.412 38.000 -0.042 0.000 1.064 216 I HN 0.400 nan 8.210 nan 0.000 0.414 217 N N 0.646 119.332 118.700 -0.023 0.000 2.061 217 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 217 N C 1.879 177.397 175.510 0.014 0.000 1.030 217 N CA 1.151 54.199 53.050 -0.004 0.000 0.856 217 N CB -0.125 38.361 38.487 -0.002 0.000 1.023 217 N HN 0.161 nan 8.380 nan 0.000 0.424 218 L N 1.476 122.708 121.223 0.014 0.000 2.046 218 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 218 L C 1.851 178.828 176.870 0.179 0.000 1.077 218 L CA 1.351 56.237 54.840 0.076 0.000 0.747 218 L CB -0.449 41.641 42.059 0.051 0.000 0.896 218 L HN 0.226 nan 8.230 nan 0.000 0.432 219 L N -0.652 120.633 121.223 0.104 0.000 2.127 219 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 219 L C 2.101 179.056 176.870 0.141 0.000 1.089 219 L CA 1.216 56.128 54.840 0.120 0.000 0.757 219 L CB -0.833 41.229 42.059 0.005 0.000 0.899 219 L HN 0.332 nan 8.230 nan 0.000 0.434 220 D N -0.269 120.176 120.400 0.075 0.000 2.178 220 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 220 D C 2.135 178.451 176.300 0.027 0.000 0.974 220 D CA 0.786 54.810 54.000 0.042 0.000 0.841 220 D CB 0.016 40.825 40.800 0.015 0.000 0.953 220 D HN 0.236 nan 8.370 nan 0.000 0.478 221 E N -0.248 119.958 120.200 0.010 0.000 2.153 221 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 221 E C 1.474 177.935 176.600 -0.231 0.000 0.988 221 E CA 0.551 56.871 56.400 -0.133 0.000 0.811 221 E CB -0.273 29.293 29.700 -0.223 0.000 0.746 221 E HN 0.420 nan 8.360 nan 0.000 0.466 222 F N 0.438 120.371 119.950 -0.028 0.000 2.693 222 F HA 0.177 4.704 4.527 -0.000 0.000 0.303 222 F C 0.895 176.678 175.800 -0.028 0.000 1.097 222 F CA -0.141 57.842 58.000 -0.028 0.000 1.330 222 F CB -0.263 38.716 39.000 -0.035 0.000 1.067 222 F HN -0.027 nan 8.300 nan 0.000 0.565 223 N N 0.936 119.700 118.700 0.107 0.000 2.716 223 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 223 N C -0.192 175.359 175.510 0.067 0.000 1.033 223 N CA 0.076 53.164 53.050 0.062 0.000 0.727 223 N CB -0.546 37.963 38.487 0.036 0.000 0.950 223 N HN 0.281 nan 8.380 nan 0.000 0.541 224 A N 0.774 123.644 122.820 0.084 0.000 2.279 224 A HA 0.565 4.885 4.320 -0.000 0.000 0.303 224 A C -0.014 177.569 177.584 -0.002 0.000 1.108 224 A CA -0.491 51.562 52.037 0.028 0.000 0.830 224 A CB 0.547 19.547 19.000 -0.001 0.000 1.106 224 A HN 0.476 nan 8.150 nan 0.000 0.493 225 N N 0.371 119.054 118.700 -0.028 0.000 2.362 225 N HA 0.338 5.078 4.740 -0.000 0.000 0.298 225 N C -1.078 174.395 175.510 -0.062 0.000 1.048 225 N CA -0.443 52.586 53.050 -0.035 0.000 0.858 225 N CB 1.907 40.376 38.487 -0.030 0.000 1.218 225 N HN 0.266 nan 8.380 nan 0.000 0.488 226 V N 2.091 121.969 119.914 -0.059 0.000 2.381 226 V HA 0.084 4.204 4.120 -0.000 0.000 0.257 226 V C 1.500 177.538 176.094 -0.094 0.000 1.057 226 V CA -0.042 62.206 62.300 -0.088 0.000 1.013 226 V CB -0.003 31.779 31.823 -0.068 0.000 1.069 226 V HN 0.836 nan 8.190 nan 0.000 0.484 227 A N 4.108 126.845 122.820 -0.139 0.000 2.016 227 A HA 0.525 4.845 4.320 -0.000 0.000 0.217 227 A C 1.175 178.640 177.584 -0.198 0.000 1.162 227 A CA 1.090 53.044 52.037 -0.137 0.000 0.662 227 A CB -0.017 18.891 19.000 -0.154 0.000 0.812 227 A HN 1.098 nan 8.150 nan 0.000 0.450 228 G N -1.845 106.750 108.800 -0.342 0.000 2.466 228 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 228 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 228 G C -1.574 173.018 174.900 -0.513 0.000 1.460 228 G CA -0.655 44.142 45.100 -0.504 0.000 0.791 228 G HN 0.193 nan 8.290 nan 0.000 0.505 229 I N 0.737 121.107 120.570 -0.335 0.000 2.478 229 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 229 I C 0.338 176.389 176.117 -0.111 0.000 1.042 229 I CA -0.759 60.416 61.300 -0.209 0.000 1.067 229 I CB 2.346 40.334 38.000 -0.020 0.000 1.233 229 I HN 0.704 nan 8.210 nan 0.000 0.431 230 G N 5.449 114.061 108.800 -0.312 0.000 2.470 230 G HA2 0.677 4.637 3.960 -0.000 0.000 0.320 230 G HA3 0.677 4.637 3.960 -0.000 0.000 0.320 230 G C -1.246 173.460 174.900 -0.324 0.000 1.245 230 G CA -0.421 44.427 45.100 -0.421 0.000 0.935 230 G HN 0.312 nan 8.290 nan 0.000 0.476 231 V N 3.350 123.310 119.914 0.075 0.000 2.638 231 V HA 0.214 4.334 4.120 -0.000 0.000 0.306 231 V C 0.796 177.122 176.094 0.387 0.000 1.052 231 V CA -0.561 61.848 62.300 0.182 0.000 0.885 231 V CB 1.781 33.665 31.823 0.102 0.000 0.999 231 V HN 0.751 nan 8.190 nan 0.000 0.424 232 L N 5.907 127.348 121.223 0.365 0.000 2.023 232 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 232 L C 0.544 177.534 176.870 0.200 0.000 1.073 232 L CA 2.197 57.198 54.840 0.268 0.000 0.745 232 L CB 0.328 42.510 42.059 0.205 0.000 0.900 232 L HN 0.468 nan 8.230 nan 0.000 0.435 233 V N 0.790 120.843 119.914 0.231 0.000 2.531 233 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 233 V C -0.773 175.480 176.094 0.265 0.000 1.034 233 V CA -0.744 61.716 62.300 0.266 0.000 0.865 233 V CB 1.568 33.575 31.823 0.306 0.000 0.995 233 V HN 0.435 nan 8.190 nan 0.000 0.424 234 E N 3.778 124.090 120.200 0.185 0.000 2.187 234 E HA 0.812 5.162 4.350 -0.000 0.000 0.268 234 E C -0.462 176.185 176.600 0.078 0.000 0.896 234 E CA -0.816 55.610 56.400 0.043 0.000 0.766 234 E CB 2.151 31.904 29.700 0.087 0.000 1.142 234 E HN 0.736 nan 8.360 nan 0.000 0.408 235 A N 3.722 126.506 122.820 -0.061 0.000 2.409 235 A HA 0.184 4.504 4.320 -0.000 0.000 0.262 235 A C 0.076 177.663 177.584 0.006 0.000 1.113 235 A CA -0.624 51.426 52.037 0.021 0.000 0.790 235 A CB -0.090 18.876 19.000 -0.057 0.000 1.046 235 A HN 0.791 nan 8.150 nan 0.000 0.496 236 E N 1.844 122.073 120.200 0.049 0.000 2.415 236 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 236 E C 0.675 177.291 176.600 0.025 0.000 0.995 236 E CA 0.127 56.555 56.400 0.047 0.000 0.915 236 E CB 0.262 29.994 29.700 0.055 0.000 0.951 236 E HN 1.528 nan 8.360 nan 0.000 0.449 237 G N 1.705 110.519 108.800 0.023 0.000 2.181 237 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.152 237 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.152 237 G C 0.076 174.971 174.900 -0.008 0.000 1.026 237 G CA -0.262 44.845 45.100 0.012 0.000 0.699 237 G HN 1.014 nan 8.290 nan 0.000 0.497 238 V N -2.307 117.599 119.914 -0.013 0.000 3.083 238 V HA 0.699 4.819 4.120 -0.000 0.000 0.306 238 V C 0.472 176.561 176.094 -0.007 0.000 1.077 238 V CA -0.641 61.635 62.300 -0.040 0.000 1.073 238 V CB 1.260 33.031 31.823 -0.086 0.000 1.081 238 V HN 0.094 nan 8.190 nan 0.000 0.474 239 D N 2.165 122.555 120.400 -0.017 0.000 2.357 239 D HA 0.186 4.826 4.640 -0.000 0.000 0.265 239 D C 0.794 177.110 176.300 0.026 0.000 1.334 239 D CA 0.593 54.596 54.000 0.004 0.000 0.984 239 D CB 0.852 41.651 40.800 -0.002 0.000 1.077 239 D HN 0.780 nan 8.370 nan 0.000 0.514 240 E N 1.411 121.642 120.200 0.053 0.000 2.216 240 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 240 E C 1.728 178.386 176.600 0.097 0.000 0.988 240 E CA 0.482 56.943 56.400 0.101 0.000 0.834 240 E CB 0.342 30.099 29.700 0.096 0.000 0.772 240 E HN 0.190 nan 8.360 nan 0.000 0.479 241 R N 0.105 120.642 120.500 0.060 0.000 2.052 241 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 241 R C 0.178 176.508 176.300 0.050 0.000 1.165 241 R CA 0.563 56.694 56.100 0.051 0.000 0.939 241 R CB -0.438 29.882 30.300 0.034 0.000 0.834 241 R HN 0.135 nan 8.270 nan 0.000 0.435 242 L N 2.219 123.463 121.223 0.035 0.000 2.505 242 L HA 0.035 4.374 4.340 -0.000 0.000 0.279 242 L C 0.697 177.580 176.870 0.023 0.000 1.211 242 L CA 0.619 55.475 54.840 0.026 0.000 1.059 242 L CB 0.234 42.303 42.059 0.016 0.000 1.340 242 L HN 0.108 nan 8.230 nan 0.000 0.447 243 V N 0.735 120.674 119.914 0.041 0.000 5.846 243 V HA 0.030 4.150 4.120 -0.000 0.000 0.941 243 V C -0.368 175.783 176.094 0.095 0.000 2.644 243 V CA 0.005 62.326 62.300 0.035 0.000 4.609 243 V CB -0.304 31.521 31.823 0.003 0.000 0.645 243 V HN 0.796 nan 8.190 nan 0.000 0.640 244 D N 1.382 121.840 120.400 0.096 0.000 8.589 244 D HA -0.205 4.435 4.640 -0.000 0.000 0.344 244 D C 0.098 176.514 176.300 0.193 0.000 2.817 244 D CA 1.634 55.700 54.000 0.110 0.000 1.929 244 D CB -0.092 40.752 40.800 0.074 0.000 1.170 244 D HN 0.719 nan 8.370 nan 0.000 1.202 245 E N 0.757 121.053 120.200 0.160 0.000 2.360 245 E HA 0.337 4.687 4.350 -0.000 0.000 0.269 245 E C -0.847 175.926 176.600 0.288 0.000 1.022 245 E CA -0.352 56.156 56.400 0.180 0.000 0.887 245 E CB 0.455 30.251 29.700 0.161 0.000 0.990 245 E HN 0.460 nan 8.360 nan 0.000 0.426 246 Y N 1.301 121.726 120.300 0.207 0.000 2.571 246 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 246 Y C -1.136 174.897 175.900 0.222 0.000 1.076 246 Y CA -1.377 56.821 58.100 0.164 0.000 1.029 246 Y CB 1.108 39.610 38.460 0.070 0.000 1.308 246 Y HN 0.454 nan 8.280 nan 0.000 0.461 247 M N 4.102 123.783 119.600 0.136 0.000 2.268 247 M HA 0.630 5.110 4.480 -0.000 0.000 0.344 247 M C -1.138 175.337 176.300 0.292 0.000 1.106 247 M CA -0.438 54.839 55.300 -0.039 0.000 1.010 247 M CB 1.214 33.396 32.600 -0.698 0.000 1.649 247 M HN 0.913 nan 8.290 nan 0.000 0.443 248 S N 4.910 120.818 115.700 0.347 0.000 2.503 248 S HA 0.497 4.967 4.470 -0.000 0.000 0.301 248 S C 0.523 175.333 174.600 0.351 0.000 1.087 248 S CA -1.058 57.367 58.200 0.375 0.000 1.042 248 S CB 1.513 64.954 63.200 0.402 0.000 1.043 248 S HN 0.884 nan 8.310 nan 0.000 0.489 249 L N 0.841 122.204 121.223 0.233 0.000 2.102 249 L HA 0.296 4.636 4.340 -0.000 0.000 0.202 249 L C 0.168 177.115 176.870 0.128 0.000 1.076 249 L CA 0.948 55.809 54.840 0.035 0.000 0.761 249 L CB -0.403 41.570 42.059 -0.143 0.000 0.921 249 L HN 0.546 nan 8.230 nan 0.000 0.444 250 L N -1.241 120.064 121.223 0.137 0.000 2.333 250 L HA 0.432 4.771 4.340 -0.000 0.000 0.263 250 L C -0.649 176.315 176.870 0.157 0.000 1.014 250 L CA -0.320 54.595 54.840 0.126 0.000 0.820 250 L CB 2.336 44.429 42.059 0.056 0.000 1.352 250 L HN -0.231 nan 8.230 nan 0.000 0.421 251 T N 2.499 117.135 114.554 0.136 0.000 2.809 251 T HA 0.491 4.840 4.350 -0.000 0.000 0.284 251 T C -0.825 173.939 174.700 0.108 0.000 0.992 251 T CA -0.323 61.856 62.100 0.132 0.000 0.957 251 T CB 1.344 70.286 68.868 0.123 0.000 0.942 251 T HN 0.280 nan 8.240 nan 0.000 0.439 252 L N 3.079 124.377 121.223 0.126 0.000 2.334 252 L HA 0.724 5.064 4.340 -0.000 0.000 0.277 252 L C 0.574 177.497 176.870 0.088 0.000 1.075 252 L CA 0.605 55.509 54.840 0.106 0.000 0.804 252 L CB 1.574 43.720 42.059 0.144 0.000 1.174 252 L HN 0.577 nan 8.230 nan 0.000 0.438 253 S N 0.916 116.655 115.700 0.064 0.000 3.128 253 S HA 0.292 4.762 4.470 -0.000 0.000 0.171 253 S C 0.143 174.772 174.600 0.048 0.000 0.707 253 S CA 0.350 58.583 58.200 0.054 0.000 0.851 253 S CB 0.190 63.417 63.200 0.044 0.000 0.872 253 S HN 0.865 nan 8.310 nan 0.000 0.724 254 T N 2.852 117.430 114.554 0.039 0.000 2.649 254 T HA 0.157 4.507 4.350 -0.000 0.000 0.337 254 T C 0.075 174.798 174.700 0.038 0.000 1.070 254 T CA 0.109 62.230 62.100 0.035 0.000 1.052 254 T CB 0.044 68.929 68.868 0.028 0.000 0.994 254 T HN 0.404 nan 8.240 nan 0.000 0.544 255 I N 2.133 122.723 120.570 0.033 0.000 2.437 255 I HA 0.429 4.598 4.170 -0.000 0.000 0.279 255 I C -0.931 175.204 176.117 0.031 0.000 1.028 255 I CA -0.385 60.935 61.300 0.035 0.000 1.142 255 I CB -0.134 37.885 38.000 0.031 0.000 1.266 255 I HN 0.589 nan 8.210 nan 0.000 0.461 256 N N 6.911 125.632 118.700 0.034 0.000 3.217 256 N HA 0.060 4.800 4.740 -0.000 0.000 0.236 256 N C 0.494 176.024 175.510 0.033 0.000 1.136 256 N CA -0.437 52.631 53.050 0.030 0.000 0.997 256 N CB 1.696 40.197 38.487 0.023 0.000 1.658 256 N HN 0.626 nan 8.380 nan 0.000 0.527 257 M N 1.438 121.056 119.600 0.030 0.000 2.082 257 M HA -0.163 4.317 4.480 -0.000 0.000 0.258 257 M C -0.136 176.181 176.300 0.027 0.000 1.069 257 M CA 2.158 57.476 55.300 0.030 0.000 1.102 257 M CB -0.031 32.582 32.600 0.022 0.000 1.336 257 M HN 0.597 nan 8.290 nan 0.000 0.404 258 K N -1.767 118.645 120.400 0.020 0.000 1.913 258 K HA 0.297 4.617 4.320 -0.000 0.000 0.313 258 K C 0.152 176.760 176.600 0.012 0.000 0.964 258 K CA 0.169 56.465 56.287 0.015 0.000 0.551 258 K CB 0.569 33.074 32.500 0.008 0.000 3.484 258 K HN 0.113 nan 8.250 nan 0.000 1.238 259 E N -0.219 119.985 120.200 0.007 0.000 3.182 259 E HA -0.305 4.045 4.350 -0.000 0.000 0.399 259 E C -0.099 176.504 176.600 0.005 0.000 1.476 259 E CA 2.201 58.605 56.400 0.006 0.000 1.220 259 E CB -0.669 29.036 29.700 0.008 0.000 1.538 259 E HN 0.294 nan 8.360 nan 0.000 0.480 260 K N -0.796 119.608 120.400 0.007 0.000 2.612 260 K HA 0.200 4.520 4.320 -0.000 0.000 0.177 260 K C -1.497 175.108 176.600 0.009 0.000 1.333 260 K CA 0.703 56.993 56.287 0.006 0.000 1.120 260 K CB 1.181 33.683 32.500 0.004 0.000 1.121 260 K HN 0.265 nan 8.250 nan 0.000 0.556 261 S N 0.940 116.647 115.700 0.012 0.000 2.423 261 S HA 0.590 5.060 4.470 -0.000 0.000 0.317 261 S C -0.308 174.303 174.600 0.018 0.000 1.065 261 S CA -0.651 57.557 58.200 0.015 0.000 1.111 261 S CB 0.580 63.790 63.200 0.016 0.000 0.968 261 S HN 0.287 nan 8.310 nan 0.000 0.474 262 I N 1.779 122.359 120.570 0.016 0.000 2.571 262 I HA 0.468 4.638 4.170 -0.000 0.000 0.286 262 I C -1.381 174.745 176.117 0.016 0.000 1.134 262 I CA -0.409 60.901 61.300 0.017 0.000 1.052 262 I CB 1.731 39.740 38.000 0.014 0.000 1.237 262 I HN 0.585 nan 8.210 nan 0.000 0.435 263 E N 6.888 127.101 120.200 0.021 0.000 2.166 263 E HA 0.630 4.980 4.350 -0.000 0.000 0.275 263 E C -1.260 175.357 176.600 0.027 0.000 0.941 263 E CA -0.417 55.996 56.400 0.022 0.000 0.784 263 E CB 2.312 32.026 29.700 0.024 0.000 1.115 263 E HN 0.499 nan 8.360 nan 0.000 0.399 264 I N 3.215 123.799 120.570 0.024 0.000 2.466 264 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 264 I C -0.690 175.449 176.117 0.036 0.000 1.026 264 I CA -0.478 60.841 61.300 0.031 0.000 1.078 264 I CB 1.611 39.620 38.000 0.016 0.000 1.249 264 I HN 0.433 nan 8.210 nan 0.000 0.429 265 Q N 3.907 123.739 119.800 0.054 0.000 2.359 265 Q HA 0.437 4.777 4.340 -0.000 0.000 0.275 265 Q C -0.529 175.530 176.000 0.098 0.000 1.082 265 Q CA -0.900 54.940 55.803 0.063 0.000 0.849 265 Q CB 1.124 29.896 28.738 0.057 0.000 1.377 265 Q HN 0.439 nan 8.270 nan 0.000 0.452 266 N N 0.051 118.823 118.700 0.120 0.000 2.292 266 N HA -0.010 4.730 4.740 -0.000 0.000 0.258 266 N C 0.097 175.738 175.510 0.218 0.000 1.261 266 N CA 0.204 53.386 53.050 0.219 0.000 0.845 266 N CB 0.465 39.052 38.487 0.166 0.000 1.064 266 N HN 0.649 nan 8.380 nan 0.000 0.471 267 G N 1.533 110.535 108.800 0.336 0.000 2.481 267 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.251 267 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.251 267 G C 0.793 175.850 174.900 0.263 0.000 1.492 267 G CA -0.108 45.176 45.100 0.308 0.000 1.060 267 G HN 0.792 nan 8.290 nan 0.000 0.553 268 N N -0.694 118.167 118.700 0.268 0.000 2.270 268 N HA 0.024 4.764 4.740 -0.000 0.000 0.198 268 N C 1.516 177.181 175.510 0.258 0.000 1.117 268 N CA 0.466 53.616 53.050 0.166 0.000 0.845 268 N CB -0.429 38.127 38.487 0.115 0.000 0.980 268 N HN 0.508 nan 8.380 nan 0.000 0.486 269 F N -0.648 119.460 119.950 0.262 0.000 2.236 269 F HA -0.054 4.473 4.527 -0.000 0.000 0.302 269 F C 1.464 177.527 175.800 0.439 0.000 1.073 269 F CA 0.390 58.606 58.000 0.359 0.000 1.336 269 F CB -0.442 38.707 39.000 0.249 0.000 1.040 269 F HN -0.043 nan 8.300 nan 0.000 0.507 270 L N 1.312 122.222 121.223 -0.521 0.000 2.079 270 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 270 L C 2.502 179.364 176.870 -0.013 0.000 1.081 270 L CA 1.457 56.093 54.840 -0.340 0.000 0.752 270 L CB -1.292 40.486 42.059 -0.469 0.000 0.896 270 L HN 0.202 nan 8.230 nan 0.000 0.433 271 R N -1.986 118.490 120.500 -0.039 0.000 2.293 271 R HA -0.126 4.214 4.340 -0.000 0.000 0.219 271 R C 1.388 177.531 176.300 -0.261 0.000 1.091 271 R CA 0.838 56.835 56.100 -0.171 0.000 1.004 271 R CB -0.266 29.854 30.300 -0.299 0.000 0.865 271 R HN 0.231 nan 8.270 nan 0.000 0.469 272 F N -1.242 118.723 119.950 0.026 0.000 2.664 272 F HA 0.257 4.784 4.527 -0.000 0.000 0.303 272 F C 0.283 175.964 175.800 -0.199 0.000 1.092 272 F CA -0.263 57.685 58.000 -0.088 0.000 1.305 272 F CB 0.344 39.250 39.000 -0.157 0.000 1.054 272 F HN -0.184 nan 8.300 nan 0.000 0.565 273 F N 0.000 119.987 119.950 0.061 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 58.020 58.000 0.034 0.000 1.383 273 F CB 0.000 39.024 39.000 0.040 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574