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 3ktn_1_A DATA FIRST_RESID -2 DATA SEQUENCE SLXXKIAAFG EVXLRFTPPE YLXLEQTEQL RXNFVGTGVN LLANLAHFQL DATA SEQUENCE ETALITKLPA NRLGEAGKAA LRKLGISDQW VGEKGDHIGS FFAEXGYGIR DATA SEQUENCE PTQVTYQNRH QSAFGISEAK DYDFEAFLAE VDXVHICGIS LSLTEKTRDA DATA SEQUENCE ALILAQKAHA YQKKVCFDFN YRPSLNTANS ALFXRQQYER ILPYCDIVFG DATA SEQUENCE SRRDLVELLG FIPREDLEGE AQETELIQRF XSQYNLEWFA GTTRSHSQNQ DATA SEQUENCE NYLSGYLYTQ NEYQQSEKRP LLNLDRIGAG DAYAAGILYG YSQNWSLEKA DATA SEQUENCE VTFATVNGVL AHTIQGDIPL TTVKQVNHVL EHPNIDLIRE GH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.606 174.600 0.010 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 I N 2.155 122.796 120.570 0.118 0.000 2.433 3 I HA 0.681 4.851 4.170 -0.001 0.000 0.292 3 I C -0.173 176.037 176.117 0.156 0.000 1.001 3 I CA -0.858 60.524 61.300 0.137 0.000 1.119 3 I CB 1.920 39.998 38.000 0.129 0.000 1.289 3 I HN 0.666 nan 8.210 nan 0.000 0.438 4 A N 4.553 127.488 122.820 0.191 0.000 2.386 4 A HA 0.994 5.314 4.320 -0.001 0.000 0.308 4 A C -0.936 176.770 177.584 0.203 0.000 1.128 4 A CA -0.624 51.550 52.037 0.229 0.000 0.789 4 A CB 1.796 20.988 19.000 0.320 0.000 1.325 4 A HN 0.831 nan 8.150 nan 0.000 0.437 5 A N 0.043 122.981 122.820 0.197 0.000 2.486 5 A HA 0.672 4.992 4.320 -0.001 0.000 0.300 5 A C -1.505 176.214 177.584 0.224 0.000 1.048 5 A CA -0.365 51.799 52.037 0.211 0.000 0.696 5 A CB 0.947 20.021 19.000 0.123 0.000 1.278 5 A HN 1.505 nan 8.150 nan 0.000 0.405 6 F N 2.380 122.385 119.950 0.092 0.000 2.361 6 F HA 0.695 5.221 4.527 -0.000 0.000 0.364 6 F C 0.419 176.250 175.800 0.052 0.000 1.117 6 F CA 0.399 58.439 58.000 0.066 0.000 1.071 6 F CB 1.043 40.070 39.000 0.045 0.000 1.188 6 F HN 0.964 nan 8.300 nan 0.000 0.464 7 G N 4.663 113.075 108.800 -0.648 0.000 2.570 7 G HA2 0.274 4.233 3.960 -0.001 0.000 0.310 7 G HA3 0.274 4.233 3.960 -0.001 0.000 0.310 7 G C -1.950 172.038 174.900 -1.520 0.000 1.266 7 G CA -0.823 43.791 45.100 -0.809 0.000 0.825 7 G HN 0.585 nan 8.290 nan 0.000 0.483 8 E N -0.550 119.045 120.200 -1.009 0.000 2.191 8 E HA 0.635 4.984 4.350 -0.001 0.000 0.274 8 E C -0.755 175.647 176.600 -0.330 0.000 0.948 8 E CA -0.539 55.380 56.400 -0.801 0.000 0.802 8 E CB 2.181 31.680 29.700 -0.334 0.000 1.137 8 E HN 0.241 nan 8.360 nan 0.000 0.397 12 R N 2.242 121.985 120.500 -1.262 0.000 2.437 12 R HA 0.783 5.123 4.340 -0.001 0.000 0.310 12 R C -1.635 173.925 176.300 -1.233 0.000 0.955 12 R CA -0.404 54.822 56.100 -1.458 0.000 0.851 12 R CB 0.971 30.573 30.300 -1.162 0.000 1.161 12 R HN 0.364 nan 8.270 nan 0.000 0.446 13 F N 2.070 121.516 119.950 -0.839 0.000 2.444 13 F HA 0.404 4.930 4.527 -0.000 0.000 0.342 13 F C -0.116 175.477 175.800 -0.346 0.000 1.121 13 F CA -0.389 57.248 58.000 -0.605 0.000 0.997 13 F CB 2.539 40.998 39.000 -0.901 0.000 1.130 13 F HN 0.341 nan 8.300 nan 0.000 0.454 14 T N 4.416 118.944 114.554 -0.043 0.000 2.928 14 T HA 0.427 4.776 4.350 -0.001 0.000 0.296 14 T C -2.835 171.872 174.700 0.012 0.000 1.000 14 T CA -1.648 60.444 62.100 -0.014 0.000 0.989 14 T CB 2.183 71.005 68.868 -0.076 0.000 1.005 14 T HN 0.095 nan 8.240 nan 0.000 0.442 15 P HA 0.306 nan 4.420 nan 0.000 0.274 15 P C -2.362 174.923 177.300 -0.025 0.000 1.237 15 P CA -1.412 61.698 63.100 0.018 0.000 0.793 15 P CB -0.141 31.578 31.700 0.032 0.000 0.977 16 P HA 0.033 nan 4.420 nan 0.000 0.273 16 P C 0.186 177.420 177.300 -0.110 0.000 1.250 16 P CA 0.106 63.162 63.100 -0.073 0.000 0.793 16 P CB 0.566 32.232 31.700 -0.057 0.000 1.011 17 E N -0.458 119.626 120.200 -0.192 0.000 3.304 17 E HA -0.300 4.050 4.350 -0.001 0.000 0.365 17 E C -0.082 176.222 176.600 -0.494 0.000 1.512 17 E CA 1.696 57.888 56.400 -0.347 0.000 1.642 17 E CB -1.493 28.122 29.700 -0.142 0.000 1.738 17 E HN 0.569 nan 8.360 nan 0.000 0.483 18 Y N 0.158 120.461 120.300 0.004 0.000 2.716 18 Y HA 0.395 4.945 4.550 -0.001 0.000 0.260 18 Y C 0.575 176.476 175.900 0.001 0.000 1.141 18 Y CA -0.384 57.726 58.100 0.017 0.000 1.168 18 Y CB 0.326 38.792 38.460 0.010 0.000 1.189 18 Y HN 0.086 nan 8.280 nan 0.000 0.549 22 E N 0.755 120.932 120.200 -0.038 0.000 2.478 22 E HA -0.108 4.241 4.350 -0.001 0.000 0.198 22 E C 1.325 177.910 176.600 -0.025 0.000 1.046 22 E CA 0.681 57.059 56.400 -0.036 0.000 0.870 22 E CB 0.232 29.913 29.700 -0.032 0.000 0.818 22 E HN 0.486 nan 8.360 nan 0.000 0.527 23 Q N -0.734 119.056 119.800 -0.017 0.000 2.392 23 Q HA 0.077 4.416 4.340 -0.001 0.000 0.219 23 Q C 0.564 176.557 176.000 -0.013 0.000 0.895 23 Q CA 0.490 56.286 55.803 -0.012 0.000 0.929 23 Q CB 1.252 29.988 28.738 -0.004 0.000 1.077 23 Q HN -0.061 nan 8.270 nan 0.000 0.532 24 T N -0.475 114.071 114.554 -0.014 0.000 2.889 24 T HA 0.079 4.428 4.350 -0.001 0.000 0.315 24 T C -0.434 174.256 174.700 -0.017 0.000 1.291 24 T CA -0.600 61.492 62.100 -0.014 0.000 1.028 24 T CB 1.587 70.450 68.868 -0.009 0.000 1.235 24 T HN 0.155 nan 8.240 nan 0.000 0.491 25 E N 2.283 122.472 120.200 -0.019 0.000 2.474 25 E HA 0.089 4.439 4.350 -0.001 0.000 0.194 25 E C 0.069 176.660 176.600 -0.015 0.000 1.041 25 E CA 0.091 56.478 56.400 -0.023 0.000 0.874 25 E CB 0.126 29.811 29.700 -0.026 0.000 0.914 25 E HN 0.716 nan 8.360 nan 0.000 0.498 26 Q N 0.920 120.715 119.800 -0.010 0.000 2.352 26 Q HA 0.535 4.874 4.340 -0.001 0.000 0.260 26 Q C -0.359 175.645 176.000 0.006 0.000 0.976 26 Q CA 0.279 56.078 55.803 -0.006 0.000 0.881 26 Q CB 1.234 29.966 28.738 -0.010 0.000 1.235 26 Q HN 0.148 nan 8.270 nan 0.000 0.419 27 L N 0.851 122.080 121.223 0.009 0.000 2.540 27 L HA 0.588 4.927 4.340 -0.001 0.000 0.256 27 L C -0.465 176.412 176.870 0.013 0.000 1.001 27 L CA -0.900 53.958 54.840 0.029 0.000 0.843 27 L CB 2.294 44.395 42.059 0.070 0.000 1.436 27 L HN 0.515 nan 8.230 nan 0.000 0.410 31 F N 1.343 121.150 119.950 -0.239 0.000 2.391 31 F HA 0.579 5.106 4.527 -0.001 0.000 0.359 31 F C 0.688 176.384 175.800 -0.173 0.000 1.122 31 F CA -0.513 57.360 58.000 -0.212 0.000 1.120 31 F CB 0.734 39.636 39.000 -0.163 0.000 1.142 31 F HN 0.286 nan 8.300 nan 0.000 0.483 32 V N 0.486 120.375 119.914 -0.043 0.000 3.105 32 V HA 1.113 5.232 4.120 -0.001 0.000 0.311 32 V C -0.157 175.944 176.094 0.010 0.000 1.282 32 V CA -0.814 61.473 62.300 -0.022 0.000 1.065 32 V CB 1.428 33.236 31.823 -0.025 0.000 1.136 32 V HN 1.045 nan 8.190 nan 0.000 0.469 33 G N -1.291 107.515 108.800 0.011 0.000 2.312 33 G HA2 0.327 4.287 3.960 -0.001 0.000 0.347 33 G HA3 0.327 4.287 3.960 -0.001 0.000 0.347 33 G C -0.095 174.775 174.900 -0.049 0.000 1.564 33 G CA 0.148 45.245 45.100 -0.006 0.000 0.981 33 G HN 1.069 nan 8.290 nan 0.000 0.678 34 T N 0.771 115.293 114.554 -0.053 0.000 2.624 34 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 34 T C 2.623 177.249 174.700 -0.123 0.000 1.041 34 T CA 3.133 65.185 62.100 -0.080 0.000 1.159 34 T CB -0.648 68.193 68.868 -0.045 0.000 0.863 34 T HN 1.333 nan 8.240 nan 0.000 0.434 35 G N 0.514 109.244 108.800 -0.117 0.000 2.432 35 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.219 35 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.219 35 G C 1.693 176.523 174.900 -0.116 0.000 1.135 35 G CA 0.891 45.918 45.100 -0.122 0.000 0.767 35 G HN 0.461 nan 8.290 nan 0.000 0.550 36 V N 1.662 121.513 119.914 -0.106 0.000 2.307 36 V HA -0.170 3.949 4.120 -0.001 0.000 0.245 36 V C 2.637 178.671 176.094 -0.101 0.000 1.045 36 V CA 1.806 64.052 62.300 -0.089 0.000 1.024 36 V CB -0.523 31.261 31.823 -0.065 0.000 0.651 36 V HN 0.299 nan 8.190 nan 0.000 0.449 37 N N 0.426 119.060 118.700 -0.108 0.000 2.069 37 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 37 N C 1.681 177.098 175.510 -0.154 0.000 1.031 37 N CA 1.418 54.390 53.050 -0.129 0.000 0.852 37 N CB -0.647 37.769 38.487 -0.120 0.000 1.018 37 N HN 0.374 nan 8.380 nan 0.000 0.423 38 L N 1.341 122.463 121.223 -0.169 0.000 1.976 38 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 38 L C 2.075 178.866 176.870 -0.133 0.000 1.071 38 L CA 1.435 56.162 54.840 -0.188 0.000 0.746 38 L CB -0.799 41.085 42.059 -0.291 0.000 0.890 38 L HN 0.105 nan 8.230 nan 0.000 0.432 39 L N -0.665 120.495 121.223 -0.105 0.000 2.083 39 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 39 L C 2.663 179.497 176.870 -0.059 0.000 1.083 39 L CA 1.086 55.891 54.840 -0.058 0.000 0.752 39 L CB -1.075 40.959 42.059 -0.042 0.000 0.899 39 L HN 0.425 nan 8.230 nan 0.000 0.433 40 A N 0.405 123.175 122.820 -0.085 0.000 1.877 40 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 40 A C 2.157 179.675 177.584 -0.109 0.000 1.186 40 A CA 2.118 54.113 52.037 -0.070 0.000 0.620 40 A CB -0.650 18.278 19.000 -0.120 0.000 0.822 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 N N 0.208 118.765 118.700 -0.239 0.000 2.142 41 N HA -0.069 4.671 4.740 -0.001 0.000 0.186 41 N C 1.635 176.841 175.510 -0.506 0.000 1.023 41 N CA 1.482 54.261 53.050 -0.452 0.000 0.852 41 N CB -0.440 37.782 38.487 -0.441 0.000 0.998 41 N HN 0.488 nan 8.380 nan 0.000 0.424 42 L N 0.156 121.266 121.223 -0.188 0.000 2.083 42 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 42 L C 2.386 179.288 176.870 0.053 0.000 1.083 42 L CA 1.183 56.046 54.840 0.038 0.000 0.752 42 L CB -0.488 41.637 42.059 0.111 0.000 0.899 42 L HN 0.146 nan 8.230 nan 0.000 0.433 43 A N -0.754 122.072 122.820 0.009 0.000 1.930 43 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 43 A C 1.918 179.489 177.584 -0.023 0.000 1.175 43 A CA 1.436 53.478 52.037 0.010 0.000 0.627 43 A CB -0.701 18.298 19.000 -0.002 0.000 0.815 43 A HN 0.401 nan 8.150 nan 0.000 0.443 44 H N -2.138 116.836 119.070 -0.160 0.000 2.524 44 H HA 0.054 4.609 4.556 -0.001 0.000 0.282 44 H C 0.711 176.016 175.328 -0.039 0.000 1.016 44 H CA 1.014 56.970 56.048 -0.153 0.000 1.270 44 H CB -0.093 29.510 29.762 -0.264 0.000 1.394 44 H HN 0.492 nan 8.280 nan 0.000 0.568 45 F N 0.413 120.362 119.950 -0.002 0.000 2.773 45 F HA 0.088 4.614 4.527 -0.000 0.000 0.304 45 F C 0.574 176.333 175.800 -0.068 0.000 1.129 45 F CA 0.156 58.063 58.000 -0.156 0.000 1.378 45 F CB -0.326 38.449 39.000 -0.376 0.000 1.095 45 F HN 0.103 nan 8.300 nan 0.000 0.565 46 Q N -0.058 119.827 119.800 0.142 0.000 2.504 46 Q HA -0.190 4.150 4.340 -0.001 0.000 0.274 46 Q C -0.561 175.505 176.000 0.110 0.000 1.103 46 Q CA 0.231 56.089 55.803 0.091 0.000 0.962 46 Q CB -2.071 26.718 28.738 0.085 0.000 1.322 46 Q HN 0.335 nan 8.270 nan 0.000 0.500 47 L N 0.404 121.704 121.223 0.128 0.000 2.334 47 L HA 0.421 4.761 4.340 -0.001 0.000 0.270 47 L C 0.732 177.639 176.870 0.061 0.000 1.018 47 L CA -0.715 54.194 54.840 0.115 0.000 0.811 47 L CB 1.252 43.410 42.059 0.164 0.000 1.271 47 L HN 0.069 nan 8.230 nan 0.000 0.443 48 E N 1.239 121.466 120.200 0.045 0.000 2.259 48 E HA 0.262 4.612 4.350 -0.001 0.000 0.281 48 E C -0.572 176.041 176.600 0.022 0.000 1.037 48 E CA -0.193 56.215 56.400 0.014 0.000 0.854 48 E CB 1.229 30.934 29.700 0.008 0.000 1.051 48 E HN 0.582 nan 8.360 nan 0.000 0.409 49 T N -0.694 113.855 114.554 -0.009 0.000 2.906 49 T HA 0.790 5.140 4.350 -0.001 0.000 0.295 49 T C -0.779 173.890 174.700 -0.052 0.000 1.061 49 T CA -0.951 61.149 62.100 0.001 0.000 1.000 49 T CB 1.936 70.808 68.868 0.006 0.000 1.103 49 T HN 0.423 nan 8.240 nan 0.000 0.486 50 A N 1.860 124.673 122.820 -0.012 0.000 2.517 50 A HA 0.704 5.023 4.320 -0.001 0.000 0.297 50 A C -1.505 176.121 177.584 0.070 0.000 1.050 50 A CA -0.819 51.179 52.037 -0.064 0.000 0.694 50 A CB 1.614 20.455 19.000 -0.264 0.000 1.277 50 A HN 1.044 nan 8.150 nan 0.000 0.400 51 L N 2.870 124.109 121.223 0.027 0.000 2.295 51 L HA 0.702 5.042 4.340 -0.001 0.000 0.285 51 L C -0.841 176.099 176.870 0.116 0.000 1.035 51 L CA -0.296 54.575 54.840 0.052 0.000 0.806 51 L CB 0.831 42.873 42.059 -0.027 0.000 1.214 51 L HN 0.560 nan 8.230 nan 0.000 0.426 52 I N 5.463 126.128 120.570 0.158 0.000 2.307 52 I HA 0.514 4.684 4.170 -0.001 0.000 0.289 52 I C 0.199 176.436 176.117 0.199 0.000 1.021 52 I CA -0.016 61.418 61.300 0.223 0.000 1.224 52 I CB 1.205 39.392 38.000 0.313 0.000 1.376 52 I HN 0.725 nan 8.210 nan 0.000 0.470 53 T N 5.187 119.921 114.554 0.300 0.000 2.661 53 T HA 0.380 4.730 4.350 -0.001 0.000 0.303 53 T C -1.745 173.199 174.700 0.406 0.000 1.658 53 T CA -0.750 61.534 62.100 0.307 0.000 0.974 53 T CB 1.384 70.187 68.868 -0.108 0.000 1.857 53 T HN 0.333 nan 8.240 nan 0.000 0.475 54 K N 1.193 121.805 120.400 0.353 0.000 2.375 54 K HA 0.767 5.086 4.320 -0.001 0.000 0.249 54 K C -1.211 175.474 176.600 0.143 0.000 0.942 54 K CA -0.626 55.794 56.287 0.222 0.000 0.806 54 K CB 1.937 34.561 32.500 0.208 0.000 1.227 54 K HN 0.563 nan 8.250 nan 0.000 0.430 55 L N 2.701 123.974 121.223 0.083 0.000 2.422 55 L HA 0.432 4.772 4.340 -0.001 0.000 0.264 55 L C -2.356 174.542 176.870 0.046 0.000 0.984 55 L CA -2.126 52.744 54.840 0.050 0.000 0.819 55 L CB 2.995 45.050 42.059 -0.006 0.000 1.330 55 L HN 0.357 nan 8.230 nan 0.000 0.410 56 P HA 0.022 nan 4.420 nan 0.000 0.269 56 P C -0.690 176.628 177.300 0.030 0.000 1.209 56 P CA -0.349 62.781 63.100 0.050 0.000 0.776 56 P CB 1.000 32.739 31.700 0.064 0.000 0.876 57 A N 2.921 125.758 122.820 0.028 0.000 3.056 57 A HA 0.270 4.590 4.320 -0.001 0.000 0.274 57 A C 0.386 177.981 177.584 0.019 0.000 1.661 57 A CA -0.203 51.844 52.037 0.017 0.000 1.363 57 A CB -1.637 17.373 19.000 0.016 0.000 1.139 57 A HN 0.726 nan 8.150 nan 0.000 0.598 58 N N -1.558 117.154 118.700 0.020 0.000 2.972 58 N HA 0.322 5.062 4.740 -0.001 0.000 0.262 58 N C 0.319 175.840 175.510 0.019 0.000 1.478 58 N CA -1.042 52.022 53.050 0.024 0.000 0.841 58 N CB 0.456 38.965 38.487 0.037 0.000 1.512 58 N HN 0.042 nan 8.380 nan 0.000 0.548 59 R N -0.974 119.540 120.500 0.024 0.000 2.127 59 R HA -0.026 4.314 4.340 -0.001 0.000 0.238 59 R C 1.465 177.786 176.300 0.036 0.000 1.134 59 R CA 1.136 57.249 56.100 0.022 0.000 0.975 59 R CB -0.581 29.735 30.300 0.026 0.000 0.865 59 R HN 0.478 nan 8.270 nan 0.000 0.447 60 L N 0.130 121.389 121.223 0.060 0.000 2.072 60 L HA 0.034 4.374 4.340 -0.001 0.000 0.205 60 L C 2.161 179.080 176.870 0.082 0.000 1.079 60 L CA 1.940 56.849 54.840 0.114 0.000 0.752 60 L CB -0.838 41.292 42.059 0.118 0.000 0.906 60 L HN 0.163 nan 8.230 nan 0.000 0.436 61 G N -1.272 107.545 108.800 0.029 0.000 2.422 61 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 61 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 61 G C 1.431 176.267 174.900 -0.107 0.000 1.146 61 G CA 0.497 45.579 45.100 -0.029 0.000 0.769 61 G HN 0.372 nan 8.290 nan 0.000 0.547 62 E N 0.894 121.051 120.200 -0.072 0.000 2.106 62 E HA -0.044 4.306 4.350 -0.001 0.000 0.192 62 E C 2.889 179.399 176.600 -0.150 0.000 0.984 62 E CA 0.992 57.336 56.400 -0.092 0.000 0.806 62 E CB -0.460 29.211 29.700 -0.048 0.000 0.750 62 E HN 0.371 nan 8.360 nan 0.000 0.458 63 A N 0.918 123.658 122.820 -0.133 0.000 1.969 63 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 63 A C 2.432 179.670 177.584 -0.576 0.000 1.169 63 A CA 1.663 53.604 52.037 -0.160 0.000 0.635 63 A CB -0.838 18.202 19.000 0.067 0.000 0.810 63 A HN 0.321 nan 8.150 nan 0.000 0.445 64 G N -0.110 108.141 108.800 -0.915 0.000 2.402 64 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 64 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 64 G C 1.657 176.098 174.900 -0.765 0.000 1.162 64 G CA 0.965 45.098 45.100 -1.612 0.000 0.777 64 G HN 0.539 nan 8.290 nan 0.000 0.539 65 K N 0.645 120.792 120.400 -0.422 0.000 2.097 65 K HA 0.053 4.373 4.320 -0.001 0.000 0.205 65 K C 2.917 179.378 176.600 -0.231 0.000 1.050 65 K CA 0.893 57.023 56.287 -0.261 0.000 0.938 65 K CB -0.199 32.200 32.500 -0.168 0.000 0.718 65 K HN 0.269 nan 8.250 nan 0.000 0.442 66 A N 1.726 124.407 122.820 -0.232 0.000 1.933 66 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 66 A C 2.394 179.883 177.584 -0.159 0.000 1.175 66 A CA 1.846 53.786 52.037 -0.162 0.000 0.628 66 A CB -0.557 18.367 19.000 -0.127 0.000 0.814 66 A HN 0.327 nan 8.150 nan 0.000 0.444 67 A N -0.275 122.406 122.820 -0.232 0.000 1.930 67 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 67 A C 2.156 179.665 177.584 -0.126 0.000 1.175 67 A CA 1.382 53.329 52.037 -0.149 0.000 0.627 67 A CB -0.555 18.362 19.000 -0.139 0.000 0.815 67 A HN 0.472 nan 8.150 nan 0.000 0.443 68 L N -0.999 120.118 121.223 -0.175 0.000 2.017 68 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 68 L C 2.905 179.714 176.870 -0.102 0.000 1.073 68 L CA 1.575 56.338 54.840 -0.128 0.000 0.745 68 L CB -0.536 41.435 42.059 -0.146 0.000 0.894 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 R N 0.173 120.607 120.500 -0.111 0.000 2.073 69 R HA -0.202 4.138 4.340 -0.001 0.000 0.234 69 R C 2.328 178.584 176.300 -0.073 0.000 1.134 69 R CA 1.429 57.473 56.100 -0.094 0.000 0.952 69 R CB -0.357 29.886 30.300 -0.096 0.000 0.850 69 R HN 0.286 nan 8.270 nan 0.000 0.433 70 K N 1.354 121.715 120.400 -0.065 0.000 2.074 70 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 70 K C 1.890 178.480 176.600 -0.015 0.000 1.048 70 K CA 1.350 57.612 56.287 -0.041 0.000 0.926 70 K CB -0.112 32.369 32.500 -0.033 0.000 0.713 70 K HN 0.146 nan 8.250 nan 0.000 0.444 71 L N -0.566 120.653 121.223 -0.006 0.000 2.465 71 L HA 0.016 4.356 4.340 -0.001 0.000 0.224 71 L C 1.323 178.220 176.870 0.044 0.000 1.145 71 L CA 0.759 55.634 54.840 0.058 0.000 0.834 71 L CB -0.052 42.013 42.059 0.010 0.000 0.944 71 L HN 0.673 nan 8.230 nan 0.000 0.451 72 G N 0.225 109.004 108.800 -0.035 0.000 2.159 72 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.227 72 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.227 72 G C 0.171 175.031 174.900 -0.067 0.000 0.986 72 G CA -0.381 44.677 45.100 -0.071 0.000 0.651 72 G HN 0.241 nan 8.290 nan 0.000 0.523 73 I N 1.821 122.352 120.570 -0.066 0.000 2.365 73 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 73 I C 1.056 177.105 176.117 -0.113 0.000 1.004 73 I CA -0.500 60.752 61.300 -0.080 0.000 1.311 73 I CB 1.708 39.664 38.000 -0.073 0.000 1.401 73 I HN 0.149 nan 8.210 nan 0.000 0.491 74 S N 3.816 119.428 115.700 -0.147 0.000 2.549 74 S HA 0.025 4.495 4.470 -0.001 0.000 0.279 74 S C 0.590 175.067 174.600 -0.207 0.000 1.321 74 S CA -0.533 57.545 58.200 -0.205 0.000 1.054 74 S CB 0.390 63.406 63.200 -0.308 0.000 0.899 74 S HN 0.733 nan 8.310 nan 0.000 0.497 75 D N 3.035 123.321 120.400 -0.190 0.000 2.402 75 D HA -0.025 4.615 4.640 -0.001 0.000 0.216 75 D C 1.428 177.631 176.300 -0.162 0.000 1.128 75 D CA -0.056 53.853 54.000 -0.152 0.000 0.833 75 D CB -0.263 40.462 40.800 -0.125 0.000 0.971 75 D HN 0.816 nan 8.370 nan 0.000 0.503 76 Q N -0.256 119.374 119.800 -0.283 0.000 2.135 76 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 76 Q C 0.504 176.410 176.000 -0.157 0.000 0.981 76 Q CA 0.953 56.576 55.803 -0.301 0.000 0.856 76 Q CB -0.481 27.930 28.738 -0.544 0.000 0.902 76 Q HN 0.246 nan 8.270 nan 0.000 0.425 77 W N 1.467 122.676 121.300 -0.152 0.000 3.325 77 W HA 0.383 5.043 4.660 -0.001 0.000 0.370 77 W C -0.509 175.939 176.519 -0.118 0.000 1.169 77 W CA -1.079 56.105 57.345 -0.268 0.000 1.874 77 W CB 0.138 29.181 29.460 -0.695 0.000 1.076 77 W HN -0.137 nan 8.180 nan 0.000 0.684 78 V N 1.338 121.314 119.914 0.104 0.000 2.368 78 V HA 0.561 4.680 4.120 -0.001 0.000 0.266 78 V C 0.908 177.057 176.094 0.092 0.000 1.045 78 V CA -0.456 61.899 62.300 0.091 0.000 0.899 78 V CB 0.417 32.246 31.823 0.009 0.000 1.006 78 V HN 0.067 nan 8.190 nan 0.000 0.470 79 G N 3.977 112.849 108.800 0.120 0.000 2.522 79 G HA2 0.575 4.535 3.960 -0.001 0.000 0.304 79 G HA3 0.575 4.535 3.960 -0.001 0.000 0.304 79 G C -0.535 174.391 174.900 0.044 0.000 1.210 79 G CA -0.589 44.554 45.100 0.072 0.000 0.960 79 G HN 0.671 nan 8.290 nan 0.000 0.497 80 E N -0.289 119.926 120.200 0.024 0.000 2.216 80 E HA 0.548 4.898 4.350 -0.001 0.000 0.279 80 E C -0.496 176.113 176.600 0.015 0.000 0.997 80 E CA -0.425 55.988 56.400 0.021 0.000 0.817 80 E CB 1.909 31.618 29.700 0.015 0.000 1.096 80 E HN 0.410 nan 8.360 nan 0.000 0.393 81 K N 1.015 121.433 120.400 0.031 0.000 2.675 81 K HA 0.409 4.728 4.320 -0.001 0.000 0.280 81 K C -0.386 176.248 176.600 0.058 0.000 0.993 81 K CA 0.344 56.650 56.287 0.032 0.000 0.863 81 K CB 1.336 33.848 32.500 0.020 0.000 1.438 81 K HN 0.652 nan 8.250 nan 0.000 0.389 82 G N 2.034 110.868 108.800 0.058 0.000 2.641 82 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 82 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 82 G C -0.282 174.667 174.900 0.082 0.000 1.315 82 G CA 0.460 45.607 45.100 0.078 0.000 0.907 82 G HN 0.699 nan 8.290 nan 0.000 0.572 83 D N -1.749 118.717 120.400 0.110 0.000 2.266 83 D HA 0.094 4.734 4.640 -0.001 0.000 0.304 83 D C 0.506 176.902 176.300 0.159 0.000 1.080 83 D CA 0.319 54.386 54.000 0.112 0.000 0.850 83 D CB 0.620 41.478 40.800 0.098 0.000 1.515 83 D HN 0.523 nan 8.370 nan 0.000 0.531 84 H N 0.535 119.644 119.070 0.065 0.000 2.533 84 H HA 0.605 5.160 4.556 -0.001 0.000 0.343 84 H C -0.776 174.605 175.328 0.088 0.000 1.160 84 H CA -0.189 55.901 56.048 0.071 0.000 1.218 84 H CB 1.265 31.062 29.762 0.057 0.000 1.566 84 H HN -0.212 nan 8.280 nan 0.000 0.522 85 I N 2.915 123.160 120.570 -0.542 0.000 2.545 85 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 85 I C 0.688 176.506 176.117 -0.498 0.000 1.040 85 I CA -1.074 60.040 61.300 -0.309 0.000 1.068 85 I CB 2.110 40.044 38.000 -0.111 0.000 1.251 85 I HN 0.759 nan 8.210 nan 0.000 0.424 86 G N 3.417 112.140 108.800 -0.128 0.000 2.594 86 G HA2 0.465 4.424 3.960 -0.001 0.000 0.243 86 G HA3 0.465 4.424 3.960 -0.001 0.000 0.243 86 G C -0.276 174.630 174.900 0.009 0.000 1.229 86 G CA 0.029 45.146 45.100 0.028 0.000 0.843 86 G HN 0.740 nan 8.290 nan 0.000 0.578 87 S N -0.747 115.031 115.700 0.130 0.000 2.615 87 S HA 0.806 5.275 4.470 -0.001 0.000 0.269 87 S C -0.987 173.769 174.600 0.259 0.000 1.161 87 S CA -0.867 57.361 58.200 0.046 0.000 0.817 87 S CB 1.697 64.875 63.200 -0.037 0.000 1.131 87 S HN 1.772 nan 8.310 nan 0.000 0.467 88 F N -1.473 118.409 119.950 -0.114 0.000 2.693 88 F HA 0.850 5.377 4.527 -0.001 0.000 0.309 88 F C -2.107 173.567 175.800 -0.210 0.000 1.129 88 F CA -1.623 56.318 58.000 -0.097 0.000 0.948 88 F CB 0.600 39.419 39.000 -0.302 0.000 1.315 88 F HN 0.548 nan 8.300 nan 0.000 0.447 89 F N 1.791 121.829 119.950 0.146 0.000 2.422 89 F HA 0.790 5.317 4.527 -0.000 0.000 0.333 89 F C 0.173 176.044 175.800 0.118 0.000 1.095 89 F CA -0.849 57.199 58.000 0.080 0.000 1.038 89 F CB 2.184 41.227 39.000 0.073 0.000 1.156 89 F HN 0.849 nan 8.300 nan 0.000 0.483 90 A N 3.217 126.154 122.820 0.194 0.000 2.375 90 A HA 0.587 4.907 4.320 -0.001 0.000 0.291 90 A C -0.651 177.005 177.584 0.119 0.000 1.160 90 A CA -0.615 51.523 52.037 0.169 0.000 0.747 90 A CB 0.508 19.606 19.000 0.164 0.000 1.170 90 A HN 0.820 nan 8.150 nan 0.000 0.458 94 Y N -0.291 119.995 120.300 -0.023 0.000 2.480 94 Y HA 0.486 5.036 4.550 -0.001 0.000 0.329 94 Y C 0.799 176.634 175.900 -0.108 0.000 1.127 94 Y CA 1.081 59.090 58.100 -0.150 0.000 1.037 94 Y CB 1.526 39.760 38.460 -0.376 0.000 1.320 94 Y HN 2.222 nan 8.280 nan 0.000 0.446 95 G N 4.291 112.857 108.800 -0.391 0.000 2.651 95 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.315 95 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.315 95 G C 0.961 175.817 174.900 -0.074 0.000 1.258 95 G CA 1.064 46.043 45.100 -0.202 0.000 1.002 95 G HN 1.515 nan 8.290 nan 0.000 0.551 96 I N -0.332 120.226 120.570 -0.021 0.000 3.291 96 I HA 0.340 4.509 4.170 -0.001 0.000 0.279 96 I C 1.332 177.452 176.117 0.005 0.000 1.294 96 I CA 0.835 62.127 61.300 -0.015 0.000 1.428 96 I CB -0.060 37.934 38.000 -0.009 0.000 1.070 96 I HN 0.347 nan 8.210 nan 0.000 0.478 97 R N 4.306 124.824 120.500 0.030 0.000 2.242 97 R HA 0.338 4.677 4.340 -0.001 0.000 0.334 97 R C -2.259 174.066 176.300 0.041 0.000 1.071 97 R CA -1.754 54.371 56.100 0.041 0.000 0.922 97 R CB 0.511 30.849 30.300 0.063 0.000 1.023 97 R HN 0.129 nan 8.270 nan 0.000 0.458 98 P HA 0.024 nan 4.420 nan 0.000 0.272 98 P C -0.718 176.609 177.300 0.046 0.000 1.230 98 P CA -0.189 62.928 63.100 0.028 0.000 0.788 98 P CB 0.852 32.562 31.700 0.015 0.000 0.949 99 T N 2.922 117.504 114.554 0.046 0.000 2.884 99 T HA 0.135 4.484 4.350 -0.001 0.000 0.298 99 T C 0.231 174.957 174.700 0.043 0.000 0.998 99 T CA -0.073 62.061 62.100 0.058 0.000 1.124 99 T CB 0.012 68.912 68.868 0.052 0.000 0.931 99 T HN 0.304 nan 8.240 nan 0.000 0.531 100 Q N 2.555 122.386 119.800 0.051 0.000 2.348 100 Q HA 0.448 4.787 4.340 -0.001 0.000 0.265 100 Q C -0.981 175.048 176.000 0.048 0.000 0.998 100 Q CA -0.513 55.315 55.803 0.042 0.000 0.831 100 Q CB 2.176 30.940 28.738 0.043 0.000 1.251 100 Q HN 0.363 nan 8.270 nan 0.000 0.456 101 V N 2.580 122.497 119.914 0.005 0.000 2.398 101 V HA 0.440 4.560 4.120 -0.001 0.000 0.286 101 V C -0.138 175.912 176.094 -0.074 0.000 1.026 101 V CA -0.294 61.975 62.300 -0.051 0.000 0.868 101 V CB 1.865 33.542 31.823 -0.242 0.000 0.982 101 V HN 0.701 nan 8.190 nan 0.000 0.443 102 T N 5.122 119.686 114.554 0.015 0.000 2.833 102 T HA 0.522 4.871 4.350 -0.001 0.000 0.297 102 T C -0.746 174.043 174.700 0.148 0.000 1.015 102 T CA -0.273 61.878 62.100 0.085 0.000 0.963 102 T CB 0.384 69.328 68.868 0.126 0.000 0.955 102 T HN 0.373 nan 8.240 nan 0.000 0.449 103 Y N 2.049 122.490 120.300 0.235 0.000 2.304 103 Y HA 0.382 4.931 4.550 -0.001 0.000 0.327 103 Y C 1.206 177.256 175.900 0.249 0.000 1.209 103 Y CA -0.378 57.873 58.100 0.252 0.000 1.299 103 Y CB 0.745 39.292 38.460 0.146 0.000 1.249 103 Y HN 0.424 nan 8.280 nan 0.000 0.519 104 Q N 0.727 120.793 119.800 0.443 0.000 2.699 104 Q HA 0.159 4.499 4.340 -0.001 0.000 0.240 104 Q C -0.413 175.752 176.000 0.276 0.000 1.033 104 Q CA -1.199 54.805 55.803 0.335 0.000 0.938 104 Q CB 0.935 29.890 28.738 0.361 0.000 1.312 104 Q HN 0.647 nan 8.270 nan 0.000 0.507 105 N N 1.113 119.936 118.700 0.206 0.000 2.411 105 N HA -0.093 4.647 4.740 -0.001 0.000 0.261 105 N C 0.347 175.967 175.510 0.184 0.000 1.248 105 N CA 0.789 53.887 53.050 0.080 0.000 0.885 105 N CB 0.590 39.010 38.487 -0.113 0.000 1.062 105 N HN 0.489 nan 8.380 nan 0.000 0.471 106 R N 1.798 122.338 120.500 0.067 0.000 2.276 106 R HA 0.012 4.351 4.340 -0.001 0.000 0.195 106 R C 1.557 177.939 176.300 0.137 0.000 0.908 106 R CA 0.230 56.418 56.100 0.146 0.000 1.083 106 R CB -0.098 30.288 30.300 0.143 0.000 1.182 106 R HN 0.801 nan 8.270 nan 0.000 0.608 107 H N -0.540 118.616 119.070 0.144 0.000 2.495 107 H HA 0.101 4.657 4.556 -0.001 0.000 0.287 107 H C 0.902 176.299 175.328 0.115 0.000 1.033 107 H CA 0.603 56.721 56.048 0.116 0.000 1.307 107 H CB 0.110 29.918 29.762 0.076 0.000 1.401 107 H HN 0.033 nan 8.280 nan 0.000 0.555 108 Q N 1.519 121.284 119.800 -0.058 0.000 2.282 108 Q HA 0.131 4.471 4.340 -0.001 0.000 0.205 108 Q C 0.359 176.464 176.000 0.175 0.000 0.915 108 Q CA 0.381 56.215 55.803 0.052 0.000 0.949 108 Q CB 0.218 28.874 28.738 -0.137 0.000 1.035 108 Q HN 0.650 nan 8.270 nan 0.000 0.484 109 S N -0.890 114.965 115.700 0.260 0.000 2.624 109 S HA 0.443 4.913 4.470 -0.001 0.000 0.263 109 S C 1.386 176.117 174.600 0.219 0.000 1.287 109 S CA -0.049 58.324 58.200 0.288 0.000 0.990 109 S CB 1.368 64.721 63.200 0.256 0.000 0.950 109 S HN 0.210 nan 8.310 nan 0.000 0.561 110 A N 0.855 123.795 122.820 0.200 0.000 1.940 110 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 110 A C 1.813 179.535 177.584 0.230 0.000 1.176 110 A CA 1.703 53.846 52.037 0.176 0.000 0.631 110 A CB -1.109 17.980 19.000 0.148 0.000 0.814 110 A HN 0.949 nan 8.150 nan 0.000 0.446 111 F N 0.957 120.972 119.950 0.108 0.000 2.163 111 F HA 0.103 4.629 4.527 -0.001 0.000 0.297 111 F C 2.256 178.147 175.800 0.151 0.000 1.094 111 F CA 1.231 59.307 58.000 0.125 0.000 1.290 111 F CB -0.738 38.300 39.000 0.064 0.000 1.017 111 F HN 0.179 nan 8.300 nan 0.000 0.483 112 G N 0.977 109.838 108.800 0.103 0.000 2.448 112 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 112 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 112 G C 1.530 176.440 174.900 0.017 0.000 1.127 112 G CA 1.054 46.162 45.100 0.014 0.000 0.766 112 G HN 0.614 nan 8.290 nan 0.000 0.552 113 I N -0.319 120.285 120.570 0.057 0.000 3.956 113 I HA 0.334 4.504 4.170 -0.001 0.000 0.333 113 I C 0.644 176.783 176.117 0.038 0.000 1.302 113 I CA -0.333 61.001 61.300 0.056 0.000 1.122 113 I CB 0.340 38.385 38.000 0.074 0.000 1.013 113 I HN 0.050 nan 8.210 nan 0.000 0.405 114 S N 1.623 117.341 115.700 0.031 0.000 2.585 114 S HA 0.541 5.011 4.470 -0.001 0.000 0.277 114 S C -0.229 174.441 174.600 0.116 0.000 1.241 114 S CA -0.680 57.547 58.200 0.046 0.000 1.041 114 S CB 1.360 64.599 63.200 0.064 0.000 0.987 114 S HN 0.536 nan 8.310 nan 0.000 0.512 115 E N 1.020 121.286 120.200 0.109 0.000 2.339 115 E HA 0.665 5.014 4.350 -0.001 0.000 0.262 115 E C 0.882 177.634 176.600 0.253 0.000 0.934 115 E CA -1.252 55.249 56.400 0.168 0.000 0.802 115 E CB 1.255 31.006 29.700 0.084 0.000 1.275 115 E HN 0.546 nan 8.360 nan 0.000 0.427 116 A N 1.426 124.404 122.820 0.263 0.000 1.958 116 A HA -0.313 4.007 4.320 -0.001 0.000 0.221 116 A C 2.049 179.690 177.584 0.095 0.000 1.178 116 A CA 2.480 54.693 52.037 0.294 0.000 0.642 116 A CB -0.951 18.197 19.000 0.246 0.000 0.816 116 A HN 0.725 nan 8.150 nan 0.000 0.453 117 K N -0.998 119.423 120.400 0.036 0.000 2.442 117 K HA -0.100 4.220 4.320 -0.001 0.000 0.198 117 K C 0.336 176.870 176.600 -0.110 0.000 1.042 117 K CA 1.422 57.685 56.287 -0.040 0.000 0.958 117 K CB -0.167 32.319 32.500 -0.023 0.000 0.766 117 K HN 0.323 nan 8.250 nan 0.000 0.474 118 D N -0.052 120.255 120.400 -0.156 0.000 2.355 118 D HA -0.002 4.637 4.640 -0.001 0.000 0.218 118 D C -0.430 175.588 176.300 -0.470 0.000 1.004 118 D CA 0.589 54.400 54.000 -0.314 0.000 0.880 118 D CB 0.109 40.663 40.800 -0.410 0.000 0.911 118 D HN 0.226 nan 8.370 nan 0.000 0.528 119 Y N 0.416 120.533 120.300 -0.305 0.000 2.393 119 Y HA 0.210 4.759 4.550 -0.001 0.000 0.341 119 Y C 0.512 175.940 175.900 -0.787 0.000 0.988 119 Y CA -1.141 56.653 58.100 -0.510 0.000 1.078 119 Y CB 1.442 39.302 38.460 -1.000 0.000 1.203 119 Y HN -0.313 nan 8.280 nan 0.000 0.453 120 D N 3.340 123.324 120.400 -0.694 0.000 2.741 120 D HA 0.075 4.715 4.640 -0.001 0.000 0.233 120 D C 0.490 175.906 176.300 -1.473 0.000 1.160 120 D CA 0.094 53.535 54.000 -0.932 0.000 1.003 120 D CB -0.204 40.138 40.800 -0.764 0.000 1.064 120 D HN 0.431 nan 8.370 nan 0.000 0.503 121 F N 0.979 120.494 119.950 -0.725 0.000 2.154 121 F HA -0.165 4.362 4.527 -0.001 0.000 0.301 121 F C 2.290 177.720 175.800 -0.617 0.000 1.087 121 F CA 0.790 58.438 58.000 -0.587 0.000 1.274 121 F CB -0.261 38.531 39.000 -0.347 0.000 1.009 121 F HN 0.280 nan 8.300 nan 0.000 0.485 122 E N 0.241 120.248 120.200 -0.322 0.000 2.038 122 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 122 E C 2.508 178.948 176.600 -0.267 0.000 1.000 122 E CA 1.460 57.707 56.400 -0.255 0.000 0.803 122 E CB -0.778 28.876 29.700 -0.076 0.000 0.750 122 E HN 0.372 nan 8.360 nan 0.000 0.448 123 A N 1.003 123.604 122.820 -0.366 0.000 1.933 123 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 123 A C 1.978 179.458 177.584 -0.174 0.000 1.175 123 A CA 1.234 53.128 52.037 -0.238 0.000 0.628 123 A CB -0.630 18.220 19.000 -0.251 0.000 0.814 123 A HN 0.112 nan 8.150 nan 0.000 0.444 124 F N 0.013 119.689 119.950 -0.457 0.000 2.084 124 F HA -0.021 4.506 4.527 -0.001 0.000 0.296 124 F C 2.123 177.645 175.800 -0.463 0.000 1.111 124 F CA 0.459 57.925 58.000 -0.890 0.000 1.224 124 F CB -1.422 36.894 39.000 -1.139 0.000 0.991 124 F HN 0.062 nan 8.300 nan 0.000 0.471 125 L N 0.064 121.167 121.223 -0.200 0.000 2.129 125 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 125 L C 2.560 179.399 176.870 -0.052 0.000 1.087 125 L CA 1.178 55.881 54.840 -0.228 0.000 0.757 125 L CB -1.012 40.659 42.059 -0.647 0.000 0.896 125 L HN 0.169 nan 8.230 nan 0.000 0.434 126 A N -0.608 122.220 122.820 0.014 0.000 2.121 126 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 126 A C 1.876 179.562 177.584 0.170 0.000 1.154 126 A CA 1.339 53.472 52.037 0.159 0.000 0.679 126 A CB -0.253 18.846 19.000 0.165 0.000 0.795 126 A HN 0.515 nan 8.150 nan 0.000 0.458 127 E N -0.751 119.575 120.200 0.209 0.000 2.538 127 E HA 0.217 4.567 4.350 -0.001 0.000 0.207 127 E C -0.352 176.420 176.600 0.287 0.000 1.002 127 E CA 0.065 56.636 56.400 0.285 0.000 0.952 127 E CB 0.939 30.911 29.700 0.454 0.000 1.031 127 E HN 0.501 nan 8.360 nan 0.000 0.476 128 V N -2.234 117.814 119.914 0.224 0.000 3.001 128 V HA 0.508 4.628 4.120 -0.001 0.000 0.314 128 V C -0.622 175.551 176.094 0.131 0.000 1.099 128 V CA -1.091 61.327 62.300 0.197 0.000 0.989 128 V CB 2.421 34.378 31.823 0.223 0.000 1.040 128 V HN -0.182 nan 8.190 nan 0.000 0.434 132 H N 7.136 126.271 119.070 0.110 0.000 2.519 132 H HA 0.558 5.114 4.556 -0.001 0.000 0.316 132 H C -0.877 174.547 175.328 0.159 0.000 1.065 132 H CA -0.413 55.717 56.048 0.137 0.000 1.264 132 H CB 1.516 31.358 29.762 0.134 0.000 1.413 132 H HN 0.687 nan 8.280 nan 0.000 0.465 133 I N 5.763 126.261 120.570 -0.121 0.000 2.307 133 I HA 0.073 4.243 4.170 -0.001 0.000 0.289 133 I C 0.386 176.560 176.117 0.095 0.000 1.021 133 I CA -0.625 60.747 61.300 0.120 0.000 1.224 133 I CB 0.655 38.718 38.000 0.104 0.000 1.376 133 I HN 0.469 nan 8.210 nan 0.000 0.470 134 C N 5.411 124.861 119.300 0.251 0.000 2.648 134 C HA 0.075 4.535 4.460 -0.001 0.000 0.415 134 C C 2.082 177.144 174.990 0.120 0.000 1.366 134 C CA -0.346 58.791 59.018 0.199 0.000 1.756 134 C CB -0.097 27.724 27.740 0.136 0.000 2.549 134 C HN 1.049 nan 8.230 nan 0.000 0.597 135 G N 2.397 111.134 108.800 -0.105 0.000 2.517 135 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.222 135 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.222 135 G C 1.401 176.384 174.900 0.138 0.000 1.109 135 G CA 0.981 46.004 45.100 -0.128 0.000 0.746 135 G HN 0.790 nan 8.290 nan 0.000 0.576 136 I N 1.334 121.990 120.570 0.142 0.000 2.335 136 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 136 I C 2.726 178.994 176.117 0.252 0.000 1.129 136 I CA 1.621 63.033 61.300 0.186 0.000 1.402 136 I CB -0.332 37.754 38.000 0.142 0.000 1.069 136 I HN 0.115 nan 8.210 nan 0.000 0.424 137 S N 0.542 116.419 115.700 0.294 0.000 2.387 137 S HA -0.180 4.289 4.470 -0.001 0.000 0.230 137 S C 1.951 176.706 174.600 0.259 0.000 1.035 137 S CA 1.700 60.110 58.200 0.350 0.000 1.014 137 S CB -0.584 62.898 63.200 0.469 0.000 0.836 137 S HN 0.511 nan 8.310 nan 0.000 0.466 138 L N 1.349 122.714 121.223 0.236 0.000 2.291 138 L HA -0.031 4.309 4.340 -0.001 0.000 0.214 138 L C 2.353 179.371 176.870 0.246 0.000 1.120 138 L CA 1.267 56.226 54.840 0.197 0.000 0.799 138 L CB -0.417 41.730 42.059 0.146 0.000 0.925 138 L HN 0.459 nan 8.230 nan 0.000 0.446 139 S N -1.850 114.012 115.700 0.271 0.000 2.520 139 S HA 0.017 4.487 4.470 -0.001 0.000 0.219 139 S C 1.606 176.335 174.600 0.215 0.000 1.028 139 S CA -0.320 58.044 58.200 0.274 0.000 0.921 139 S CB 0.023 63.395 63.200 0.286 0.000 0.844 139 S HN 0.135 nan 8.310 nan 0.000 0.495 140 L N 3.621 124.962 121.223 0.197 0.000 1.943 140 L HA 0.151 4.491 4.340 -0.001 0.000 0.215 140 L C 0.983 177.939 176.870 0.143 0.000 1.074 140 L CA 2.517 57.461 54.840 0.174 0.000 0.759 140 L CB -0.930 41.247 42.059 0.197 0.000 0.888 140 L HN 0.727 nan 8.230 nan 0.000 0.433 141 T N -5.387 109.236 114.554 0.115 0.000 2.841 141 T HA 0.223 4.573 4.350 -0.001 0.000 0.296 141 T C 0.586 175.346 174.700 0.099 0.000 1.166 141 T CA -0.134 62.019 62.100 0.088 0.000 1.007 141 T CB 1.198 70.103 68.868 0.062 0.000 1.253 141 T HN 0.270 nan 8.240 nan 0.000 0.511 142 E N 0.516 120.772 120.200 0.093 0.000 2.110 142 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 142 E C 1.639 178.289 176.600 0.084 0.000 0.988 142 E CA 1.187 57.652 56.400 0.108 0.000 0.804 142 E CB -0.038 29.718 29.700 0.093 0.000 0.745 142 E HN 0.630 nan 8.360 nan 0.000 0.458 143 K N -0.276 120.162 120.400 0.063 0.000 2.057 143 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 143 K C 2.403 179.046 176.600 0.071 0.000 1.050 143 K CA 1.784 58.109 56.287 0.063 0.000 0.935 143 K CB -0.203 32.326 32.500 0.048 0.000 0.715 143 K HN 0.289 nan 8.250 nan 0.000 0.439 144 T N -0.734 113.828 114.554 0.015 0.000 2.904 144 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 144 T C 1.982 176.772 174.700 0.150 0.000 1.059 144 T CA 0.780 62.876 62.100 -0.007 0.000 1.137 144 T CB -0.065 68.642 68.868 -0.269 0.000 0.879 144 T HN 0.177 nan 8.240 nan 0.000 0.467 145 R N 1.372 121.943 120.500 0.118 0.000 2.066 145 R HA -0.107 4.233 4.340 -0.001 0.000 0.232 145 R C 1.885 178.221 176.300 0.061 0.000 1.131 145 R CA 1.897 58.063 56.100 0.110 0.000 0.955 145 R CB -0.423 29.944 30.300 0.113 0.000 0.851 145 R HN 0.300 nan 8.270 nan 0.000 0.432 146 D N 0.426 120.862 120.400 0.062 0.000 2.144 146 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 146 D C 1.706 178.013 176.300 0.013 0.000 0.984 146 D CA 1.485 55.504 54.000 0.032 0.000 0.834 146 D CB -0.185 40.645 40.800 0.050 0.000 0.955 146 D HN 0.441 nan 8.370 nan 0.000 0.465 147 A N 1.087 123.949 122.820 0.070 0.000 1.898 147 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 147 A C 2.334 179.734 177.584 -0.306 0.000 1.181 147 A CA 1.895 53.961 52.037 0.048 0.000 0.620 147 A CB -0.590 18.575 19.000 0.274 0.000 0.819 147 A HN 0.226 nan 8.150 nan 0.000 0.442 148 A N -0.035 122.688 122.820 -0.162 0.000 1.877 148 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 148 A C 2.173 179.556 177.584 -0.334 0.000 1.186 148 A CA 1.509 53.398 52.037 -0.246 0.000 0.620 148 A CB -0.662 18.406 19.000 0.114 0.000 0.822 148 A HN 0.466 nan 8.150 nan 0.000 0.443 149 L N -0.606 120.478 121.223 -0.232 0.000 2.017 149 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 149 L C 2.524 179.176 176.870 -0.363 0.000 1.073 149 L CA 1.394 56.076 54.840 -0.264 0.000 0.745 149 L CB -0.568 41.397 42.059 -0.158 0.000 0.894 149 L HN 0.371 nan 8.230 nan 0.000 0.432 150 I N -0.457 119.925 120.570 -0.315 0.000 2.226 150 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 150 I C 2.499 178.304 176.117 -0.521 0.000 1.100 150 I CA 1.004 62.113 61.300 -0.318 0.000 1.374 150 I CB -0.181 37.731 38.000 -0.145 0.000 1.057 150 I HN 0.249 nan 8.210 nan 0.000 0.413 151 L N 1.184 121.907 121.223 -0.832 0.000 2.046 151 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 151 L C 2.528 179.004 176.870 -0.657 0.000 1.077 151 L CA 2.129 56.303 54.840 -1.111 0.000 0.747 151 L CB -0.853 40.269 42.059 -1.562 0.000 0.896 151 L HN 0.170 nan 8.230 nan 0.000 0.432 152 A N -0.983 121.506 122.820 -0.552 0.000 1.877 152 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 152 A C 2.195 179.457 177.584 -0.536 0.000 1.186 152 A CA 1.833 53.605 52.037 -0.441 0.000 0.620 152 A CB -0.642 18.116 19.000 -0.402 0.000 0.822 152 A HN 0.637 nan 8.150 nan 0.000 0.443 153 Q N -0.626 118.697 119.800 -0.796 0.000 2.061 153 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 153 Q C 2.217 178.047 176.000 -0.283 0.000 0.984 153 Q CA 2.057 57.377 55.803 -0.805 0.000 0.846 153 Q CB -0.192 28.164 28.738 -0.637 0.000 0.902 153 Q HN 0.640 nan 8.270 nan 0.000 0.421 154 K N 0.225 120.462 120.400 -0.271 0.000 2.002 154 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 154 K C 2.040 178.585 176.600 -0.091 0.000 1.048 154 K CA 1.253 57.454 56.287 -0.144 0.000 0.930 154 K CB -0.268 32.082 32.500 -0.250 0.000 0.714 154 K HN 0.220 nan 8.250 nan 0.000 0.438 155 A N 0.368 123.071 122.820 -0.195 0.000 1.917 155 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 155 A C 1.977 179.592 177.584 0.052 0.000 1.182 155 A CA 2.198 54.170 52.037 -0.109 0.000 0.633 155 A CB -0.923 17.996 19.000 -0.134 0.000 0.819 155 A HN 0.506 nan 8.150 nan 0.000 0.448 156 H N -0.006 119.050 119.070 -0.024 0.000 2.321 156 H HA 0.034 4.590 4.556 -0.000 0.000 0.300 156 H C 2.211 177.593 175.328 0.090 0.000 1.087 156 H CA 1.947 58.035 56.048 0.066 0.000 1.319 156 H CB -0.426 29.441 29.762 0.176 0.000 1.379 156 H HN 0.382 nan 8.280 nan 0.000 0.501 157 A N -0.098 122.740 122.820 0.031 0.000 1.883 157 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 157 A C 1.887 179.477 177.584 0.009 0.000 1.186 157 A CA 1.705 53.737 52.037 -0.008 0.000 0.624 157 A CB -1.198 17.860 19.000 0.097 0.000 0.822 157 A HN 0.592 nan 8.150 nan 0.000 0.444 158 Y N -0.334 119.910 120.300 -0.093 0.000 2.632 158 Y HA 0.074 4.624 4.550 -0.000 0.000 0.301 158 Y C 0.891 176.751 175.900 -0.067 0.000 1.172 158 Y CA 0.825 58.885 58.100 -0.067 0.000 1.328 158 Y CB -0.637 37.795 38.460 -0.046 0.000 1.016 158 Y HN 0.526 nan 8.280 nan 0.000 0.529 159 Q N -0.377 119.442 119.800 0.032 0.000 2.487 159 Q HA -0.216 4.124 4.340 -0.001 0.000 0.279 159 Q C -0.535 175.495 176.000 0.051 0.000 1.228 159 Q CA 0.407 56.205 55.803 -0.009 0.000 0.873 159 Q CB -0.926 27.795 28.738 -0.029 0.000 1.260 159 Q HN 0.176 nan 8.270 nan 0.000 0.471 160 K N 1.050 121.496 120.400 0.076 0.000 2.143 160 K HA 0.343 4.663 4.320 -0.001 0.000 0.272 160 K C 0.133 176.768 176.600 0.059 0.000 1.001 160 K CA -0.785 55.542 56.287 0.067 0.000 0.915 160 K CB 1.143 33.671 32.500 0.048 0.000 1.047 160 K HN -0.062 nan 8.250 nan 0.000 0.458 161 K N 1.153 121.585 120.400 0.053 0.000 2.448 161 K HA 0.108 4.428 4.320 -0.001 0.000 0.278 161 K C -0.803 175.808 176.600 0.018 0.000 1.009 161 K CA 0.019 56.324 56.287 0.030 0.000 0.995 161 K CB 0.433 32.945 32.500 0.021 0.000 0.917 161 K HN 0.265 nan 8.250 nan 0.000 0.481 162 V N 4.882 124.797 119.914 0.002 0.000 2.448 162 V HA 0.388 4.507 4.120 -0.001 0.000 0.295 162 V C -0.600 175.486 176.094 -0.013 0.000 1.025 162 V CA -0.923 61.375 62.300 -0.004 0.000 0.859 162 V CB 1.407 33.227 31.823 -0.005 0.000 0.988 162 V HN 0.849 nan 8.190 nan 0.000 0.431 163 C N 4.749 124.053 119.300 0.007 0.000 2.493 163 C HA 0.831 5.291 4.460 -0.001 0.000 0.326 163 C C -0.490 174.433 174.990 -0.111 0.000 1.200 163 C CA -0.818 58.222 59.018 0.036 0.000 1.739 163 C CB 1.112 29.008 27.740 0.261 0.000 2.300 163 C HN 0.809 nan 8.230 nan 0.000 0.500 164 F N 2.800 122.622 119.950 -0.213 0.000 2.608 164 F HA 0.529 5.055 4.527 -0.001 0.000 0.309 164 F C -1.449 174.387 175.800 0.061 0.000 1.103 164 F CA -0.586 57.247 58.000 -0.278 0.000 0.954 164 F CB 1.455 40.304 39.000 -0.252 0.000 1.267 164 F HN 0.743 nan 8.300 nan 0.000 0.444 165 D N 4.129 124.077 120.400 -0.753 0.000 2.505 165 D HA 0.258 4.898 4.640 -0.001 0.000 0.249 165 D C -1.009 174.868 176.300 -0.704 0.000 1.082 165 D CA -0.263 53.564 54.000 -0.289 0.000 0.839 165 D CB 1.717 42.592 40.800 0.125 0.000 1.317 165 D HN 0.319 nan 8.370 nan 0.000 0.497 166 F N 1.311 121.139 119.950 -0.203 0.000 2.504 166 F HA 0.125 4.651 4.527 -0.001 0.000 0.369 166 F C 1.735 177.624 175.800 0.149 0.000 1.082 166 F CA 0.000 58.084 58.000 0.141 0.000 1.216 166 F CB 0.594 39.795 39.000 0.334 0.000 1.108 166 F HN 0.409 nan 8.300 nan 0.000 0.554 167 N N 3.787 122.729 118.700 0.403 0.000 2.598 167 N HA -0.009 4.731 4.740 -0.001 0.000 0.309 167 N C -1.318 174.393 175.510 0.335 0.000 1.645 167 N CA -0.278 52.938 53.050 0.277 0.000 0.936 167 N CB 0.188 38.782 38.487 0.178 0.000 1.323 167 N HN 0.543 nan 8.380 nan 0.000 0.497 168 Y N 1.515 121.959 120.300 0.240 0.000 2.383 168 Y HA 0.341 4.891 4.550 -0.001 0.000 0.344 168 Y C -0.648 175.307 175.900 0.091 0.000 0.986 168 Y CA -0.560 57.622 58.100 0.137 0.000 1.175 168 Y CB 0.365 38.886 38.460 0.101 0.000 1.152 168 Y HN 0.000 nan 8.280 nan 0.000 0.511 169 R N 8.330 128.578 120.500 -0.421 0.000 2.310 169 R HA 0.243 4.582 4.340 -0.001 0.000 0.316 169 R C -2.172 173.754 176.300 -0.624 0.000 1.004 169 R CA -1.755 54.077 56.100 -0.447 0.000 0.900 169 R CB 1.218 31.419 30.300 -0.164 0.000 1.152 169 R HN 0.511 nan 8.270 nan 0.000 0.513 170 P HA -0.315 nan 4.420 nan 0.000 0.216 170 P C 1.292 178.493 177.300 -0.165 0.000 1.167 170 P CA 1.823 64.649 63.100 -0.456 0.000 0.914 170 P CB 0.211 31.765 31.700 -0.244 0.000 0.793 171 S N -1.325 114.299 115.700 -0.127 0.000 2.420 171 S HA -0.148 4.322 4.470 -0.001 0.000 0.237 171 S C 1.374 175.959 174.600 -0.026 0.000 1.023 171 S CA 1.370 59.540 58.200 -0.050 0.000 0.991 171 S CB -1.301 61.878 63.200 -0.035 0.000 0.792 171 S HN 0.001 nan 8.310 nan 0.000 0.488 172 L N 1.294 122.490 121.223 -0.045 0.000 2.741 172 L HA 0.498 4.837 4.340 -0.001 0.000 0.237 172 L C -0.333 176.545 176.870 0.014 0.000 1.178 172 L CA 0.050 54.884 54.840 -0.011 0.000 0.973 172 L CB -0.999 41.045 42.059 -0.025 0.000 1.255 172 L HN 0.176 nan 8.230 nan 0.000 0.498 173 N N -1.578 117.140 118.700 0.030 0.000 2.229 173 N HA 0.579 5.319 4.740 -0.001 0.000 0.298 173 N C 0.029 175.592 175.510 0.088 0.000 1.114 173 N CA -0.470 52.634 53.050 0.090 0.000 0.776 173 N CB 1.782 40.385 38.487 0.194 0.000 1.501 173 N HN 0.018 nan 8.380 nan 0.000 0.474 174 T N -2.025 112.580 114.554 0.085 0.000 2.849 174 T HA 0.592 4.942 4.350 -0.001 0.000 0.276 174 T C 1.271 176.022 174.700 0.085 0.000 0.971 174 T CA -0.249 61.893 62.100 0.069 0.000 0.949 174 T CB 0.927 69.824 68.868 0.049 0.000 1.093 174 T HN 0.401 nan 8.240 nan 0.000 0.545 175 A N 1.150 124.010 122.820 0.067 0.000 1.877 175 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 175 A C 2.360 179.984 177.584 0.068 0.000 1.186 175 A CA 1.498 53.574 52.037 0.065 0.000 0.620 175 A CB -1.171 17.858 19.000 0.048 0.000 0.822 175 A HN 0.855 nan 8.150 nan 0.000 0.443 176 N N 0.540 119.277 118.700 0.062 0.000 2.106 176 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 176 N C 2.168 177.743 175.510 0.107 0.000 1.029 176 N CA 1.941 55.033 53.050 0.070 0.000 0.848 176 N CB -0.611 37.903 38.487 0.045 0.000 1.007 176 N HN 0.647 nan 8.380 nan 0.000 0.423 177 S N 1.196 116.956 115.700 0.101 0.000 2.387 177 S HA -0.132 4.338 4.470 -0.001 0.000 0.230 177 S C 2.186 176.898 174.600 0.187 0.000 1.035 177 S CA 1.362 59.651 58.200 0.148 0.000 1.014 177 S CB -0.508 62.762 63.200 0.118 0.000 0.836 177 S HN 0.366 nan 8.310 nan 0.000 0.466 178 A N 2.162 125.065 122.820 0.138 0.000 1.902 178 A HA 0.095 4.415 4.320 -0.001 0.000 0.217 178 A C 2.387 179.972 177.584 0.002 0.000 1.181 178 A CA 1.574 53.648 52.037 0.062 0.000 0.623 178 A CB -0.902 18.135 19.000 0.061 0.000 0.818 178 A HN 0.561 nan 8.150 nan 0.000 0.443 179 L N -2.031 119.225 121.223 0.055 0.000 2.046 179 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 179 L C 1.695 178.618 176.870 0.087 0.000 1.077 179 L CA 0.404 55.274 54.840 0.050 0.000 0.747 179 L CB -0.596 41.505 42.059 0.069 0.000 0.896 179 L HN 0.465 nan 8.230 nan 0.000 0.432 183 Q N 0.732 120.486 119.800 -0.076 0.000 2.096 183 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 183 Q C 1.352 177.297 176.000 -0.092 0.000 0.982 183 Q CA 1.945 57.692 55.803 -0.093 0.000 0.850 183 Q CB -0.036 28.596 28.738 -0.178 0.000 0.901 183 Q HN 0.366 nan 8.270 nan 0.000 0.422 184 Q N -0.434 119.283 119.800 -0.140 0.000 2.119 184 Q HA -0.141 4.199 4.340 -0.001 0.000 0.201 184 Q C 1.830 177.852 176.000 0.036 0.000 0.972 184 Q CA 1.374 57.135 55.803 -0.070 0.000 0.847 184 Q CB -0.425 28.274 28.738 -0.065 0.000 0.903 184 Q HN 0.494 nan 8.270 nan 0.000 0.433 185 Y N 1.772 121.996 120.300 -0.127 0.000 2.200 185 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 185 Y C 2.180 177.959 175.900 -0.202 0.000 1.137 185 Y CA 0.877 58.871 58.100 -0.177 0.000 1.163 185 Y CB -0.242 38.182 38.460 -0.060 0.000 0.988 185 Y HN 0.252 nan 8.280 nan 0.000 0.518 186 E N -0.291 119.960 120.200 0.085 0.000 2.204 186 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 186 E C 2.137 178.742 176.600 0.008 0.000 0.990 186 E CA 0.915 57.364 56.400 0.082 0.000 0.821 186 E CB -0.154 29.636 29.700 0.150 0.000 0.750 186 E HN 0.490 nan 8.360 nan 0.000 0.477 187 R N 0.254 120.733 120.500 -0.036 0.000 2.090 187 R HA 0.028 4.367 4.340 -0.001 0.000 0.228 187 R C 2.352 178.623 176.300 -0.048 0.000 1.110 187 R CA 0.777 56.858 56.100 -0.032 0.000 0.973 187 R CB -0.063 30.215 30.300 -0.037 0.000 0.869 187 R HN 0.192 nan 8.270 nan 0.000 0.440 188 I N 0.508 120.958 120.570 -0.200 0.000 2.867 188 I HA -0.095 4.075 4.170 -0.001 0.000 0.265 188 I C 1.686 177.594 176.117 -0.347 0.000 1.162 188 I CA 0.485 61.626 61.300 -0.264 0.000 1.471 188 I CB 0.236 37.885 38.000 -0.585 0.000 1.123 188 I HN 0.121 nan 8.210 nan 0.000 0.440 189 L N 1.684 122.605 121.223 -0.502 0.000 2.089 189 L HA -0.183 4.157 4.340 -0.001 0.000 0.213 189 L C -0.620 176.002 176.870 -0.414 0.000 1.079 189 L CA 1.632 56.107 54.840 -0.607 0.000 0.758 189 L CB -1.894 39.522 42.059 -1.072 0.000 0.891 189 L HN 0.236 nan 8.230 nan 0.000 0.433 190 P HA -0.165 nan 4.420 nan 0.000 0.225 190 P C 0.578 177.528 177.300 -0.583 0.000 1.148 190 P CA 1.352 64.265 63.100 -0.312 0.000 0.779 190 P CB -0.010 31.421 31.700 -0.449 0.000 0.780 191 Y N -2.788 117.354 120.300 -0.264 0.000 2.449 191 Y HA 0.138 4.688 4.550 -0.001 0.000 0.254 191 Y C 1.203 176.976 175.900 -0.213 0.000 1.140 191 Y CA -0.546 57.368 58.100 -0.310 0.000 1.272 191 Y CB -0.676 37.618 38.460 -0.276 0.000 1.114 191 Y HN -0.125 nan 8.280 nan 0.000 0.525 192 C N 1.290 120.534 119.300 -0.093 0.000 2.466 192 C HA 0.170 4.629 4.460 -0.001 0.000 0.379 192 C C 1.196 176.168 174.990 -0.031 0.000 1.251 192 C CA -0.530 58.450 59.018 -0.063 0.000 2.263 192 C CB 0.928 28.618 27.740 -0.084 0.000 2.511 192 C HN 0.483 nan 8.230 nan 0.000 0.573 193 D N 0.280 120.668 120.400 -0.021 0.000 2.597 193 D HA 0.227 4.867 4.640 -0.001 0.000 0.261 193 D C 0.064 176.338 176.300 -0.042 0.000 1.023 193 D CA 0.923 54.904 54.000 -0.033 0.000 0.927 193 D CB 0.417 41.176 40.800 -0.068 0.000 1.168 193 D HN 0.483 nan 8.370 nan 0.000 0.491 194 I N 1.872 122.397 120.570 -0.074 0.000 2.418 194 I HA 0.265 4.435 4.170 -0.001 0.000 0.287 194 I C -0.806 175.263 176.117 -0.080 0.000 1.008 194 I CA -0.696 60.544 61.300 -0.099 0.000 1.104 194 I CB 2.671 40.522 38.000 -0.248 0.000 1.264 194 I HN -0.368 nan 8.210 nan 0.000 0.438 195 V N 6.308 126.205 119.914 -0.027 0.000 2.604 195 V HA 0.462 4.582 4.120 -0.001 0.000 0.305 195 V C -0.791 175.214 176.094 -0.148 0.000 1.043 195 V CA -0.623 61.752 62.300 0.126 0.000 0.888 195 V CB 2.001 34.177 31.823 0.589 0.000 0.995 195 V HN 0.355 nan 8.190 nan 0.000 0.429 196 F N 2.616 122.735 119.950 0.282 0.000 2.411 196 F HA 0.885 5.412 4.527 -0.000 0.000 0.352 196 F C 0.773 176.710 175.800 0.228 0.000 1.123 196 F CA -0.156 57.929 58.000 0.141 0.000 1.044 196 F CB 1.934 41.035 39.000 0.167 0.000 1.135 196 F HN 0.728 nan 8.300 nan 0.000 0.461 197 G N 0.782 109.637 108.800 0.092 0.000 2.342 197 G HA2 0.499 4.459 3.960 -0.001 0.000 0.297 197 G HA3 0.499 4.459 3.960 -0.001 0.000 0.297 197 G C -1.604 173.305 174.900 0.015 0.000 1.313 197 G CA -0.678 44.470 45.100 0.081 0.000 0.830 197 G HN 0.738 nan 8.290 nan 0.000 0.506 198 S N -1.216 114.523 115.700 0.064 0.000 2.677 198 S HA 0.585 5.055 4.470 -0.001 0.000 0.304 198 S C 1.283 175.923 174.600 0.066 0.000 1.108 198 S CA -0.042 58.268 58.200 0.184 0.000 0.944 198 S CB 2.326 65.609 63.200 0.138 0.000 1.127 198 S HN 0.989 nan 8.310 nan 0.000 0.511 199 R N 0.658 121.170 120.500 0.021 0.000 2.083 199 R HA -0.063 4.277 4.340 -0.001 0.000 0.237 199 R C 2.105 178.326 176.300 -0.132 0.000 1.137 199 R CA 1.479 57.505 56.100 -0.124 0.000 0.951 199 R CB -0.382 29.839 30.300 -0.131 0.000 0.851 199 R HN 0.755 nan 8.270 nan 0.000 0.434 200 R N 0.290 120.759 120.500 -0.052 0.000 2.159 200 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 200 R C 1.720 178.001 176.300 -0.031 0.000 1.131 200 R CA 1.430 57.518 56.100 -0.020 0.000 0.982 200 R CB -0.199 30.122 30.300 0.034 0.000 0.868 200 R HN 0.419 nan 8.270 nan 0.000 0.453 201 D N 0.826 121.163 120.400 -0.104 0.000 2.097 201 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 201 D C 2.065 178.178 176.300 -0.311 0.000 0.984 201 D CA 1.020 54.908 54.000 -0.188 0.000 0.826 201 D CB -0.106 40.413 40.800 -0.469 0.000 0.973 201 D HN 0.180 nan 8.370 nan 0.000 0.460 202 L N 0.589 121.536 121.223 -0.460 0.000 2.012 202 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 202 L C 2.623 179.394 176.870 -0.165 0.000 1.073 202 L CA 0.865 55.382 54.840 -0.537 0.000 0.748 202 L CB -0.626 40.919 42.059 -0.857 0.000 0.891 202 L HN -0.059 nan 8.230 nan 0.000 0.431 203 V N -0.284 119.563 119.914 -0.113 0.000 2.255 203 V HA -0.209 3.911 4.120 -0.001 0.000 0.243 203 V C 2.327 178.423 176.094 0.004 0.000 1.038 203 V CA 1.729 64.027 62.300 -0.003 0.000 1.008 203 V CB -0.424 31.389 31.823 -0.016 0.000 0.645 203 V HN 0.405 nan 8.190 nan 0.000 0.449 204 E N -0.492 119.704 120.200 -0.008 0.000 2.152 204 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 204 E C 1.924 178.462 176.600 -0.104 0.000 0.983 204 E CA 1.068 57.474 56.400 0.011 0.000 0.818 204 E CB 0.057 29.832 29.700 0.125 0.000 0.758 204 E HN 0.401 nan 8.360 nan 0.000 0.467 205 L N -0.272 120.816 121.223 -0.225 0.000 2.347 205 L HA 0.096 4.436 4.340 -0.001 0.000 0.196 205 L C 1.585 178.358 176.870 -0.163 0.000 1.072 205 L CA 1.089 55.678 54.840 -0.418 0.000 0.817 205 L CB 0.143 41.781 42.059 -0.702 0.000 1.029 205 L HN 0.000 nan 8.230 nan 0.000 0.478 206 L N 0.194 121.406 121.223 -0.018 0.000 2.627 206 L HA 0.259 4.599 4.340 -0.001 0.000 0.233 206 L C 1.408 178.410 176.870 0.220 0.000 1.144 206 L CA 0.543 55.494 54.840 0.186 0.000 0.892 206 L CB -0.975 41.304 42.059 0.367 0.000 1.039 206 L HN 0.570 nan 8.230 nan 0.000 0.442 207 G N 0.345 109.205 108.800 0.100 0.000 2.200 207 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 207 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 207 G C 0.302 175.242 174.900 0.068 0.000 0.993 207 G CA 0.022 45.155 45.100 0.055 0.000 0.701 207 G HN 0.279 nan 8.290 nan 0.000 0.524 208 F N -0.172 119.751 119.950 -0.045 0.000 2.589 208 F HA 0.390 4.916 4.527 -0.001 0.000 0.352 208 F C 1.164 176.935 175.800 -0.048 0.000 1.168 208 F CA -0.154 57.821 58.000 -0.042 0.000 1.353 208 F CB 0.472 39.431 39.000 -0.069 0.000 1.116 208 F HN -0.070 nan 8.300 nan 0.000 0.608 209 I N 4.085 124.711 120.570 0.092 0.000 2.436 209 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 209 I C -2.166 173.981 176.117 0.050 0.000 1.010 209 I CA -2.248 59.076 61.300 0.041 0.000 1.098 209 I CB 1.407 39.402 38.000 -0.009 0.000 1.266 209 I HN 0.310 nan 8.210 nan 0.000 0.434 210 P HA 0.299 nan 4.420 nan 0.000 0.282 210 P C -0.443 176.857 177.300 0.001 0.000 1.249 210 P CA -0.735 62.371 63.100 0.009 0.000 0.806 210 P CB 0.957 32.651 31.700 -0.010 0.000 0.984 211 R N 2.515 123.013 120.500 -0.003 0.000 2.498 211 R HA -0.033 4.307 4.340 -0.001 0.000 0.334 211 R C 1.533 177.828 176.300 -0.008 0.000 1.106 211 R CA 0.303 56.399 56.100 -0.006 0.000 0.995 211 R CB -0.320 29.976 30.300 -0.007 0.000 0.989 211 R HN 0.652 nan 8.270 nan 0.000 0.455 212 E N 1.704 121.900 120.200 -0.007 0.000 2.401 212 E HA -0.189 4.161 4.350 -0.001 0.000 0.199 212 E C 0.364 176.960 176.600 -0.006 0.000 1.023 212 E CA 1.219 57.615 56.400 -0.007 0.000 0.859 212 E CB 0.100 29.797 29.700 -0.006 0.000 0.780 212 E HN 0.516 nan 8.360 nan 0.000 0.523 213 D N 0.859 121.255 120.400 -0.006 0.000 2.347 213 D HA -0.024 4.615 4.640 -0.001 0.000 0.213 213 D C 0.924 177.221 176.300 -0.005 0.000 0.985 213 D CA 0.173 54.170 54.000 -0.005 0.000 0.879 213 D CB 0.122 40.919 40.800 -0.005 0.000 0.919 213 D HN 0.260 nan 8.370 nan 0.000 0.526 214 L N 0.089 121.308 121.223 -0.007 0.000 2.347 214 L HA 0.512 4.852 4.340 -0.001 0.000 0.268 214 L C 0.155 177.019 176.870 -0.010 0.000 1.019 214 L CA -0.940 53.896 54.840 -0.008 0.000 0.806 214 L CB 1.582 43.635 42.059 -0.011 0.000 1.339 214 L HN 0.047 nan 8.230 nan 0.000 0.463 215 E N -1.156 119.038 120.200 -0.010 0.000 2.416 215 E HA 0.529 4.878 4.350 -0.001 0.000 0.280 215 E C -0.259 176.335 176.600 -0.011 0.000 1.055 215 E CA -0.460 55.933 56.400 -0.011 0.000 0.825 215 E CB 1.270 30.966 29.700 -0.006 0.000 1.312 215 E HN 0.731 nan 8.360 nan 0.000 0.452 216 G N 1.632 110.425 108.800 -0.012 0.000 2.566 216 G HA2 -0.464 3.496 3.960 -0.001 0.000 0.280 216 G HA3 -0.464 3.496 3.960 -0.001 0.000 0.280 216 G C 0.797 175.686 174.900 -0.018 0.000 1.225 216 G CA 0.817 45.912 45.100 -0.009 0.000 0.966 216 G HN 0.897 nan 8.290 nan 0.000 0.560 217 E N 0.215 120.412 120.200 -0.003 0.000 2.038 217 E HA -0.093 4.256 4.350 -0.001 0.000 0.195 217 E C 2.997 179.574 176.600 -0.039 0.000 1.000 217 E CA 2.224 58.615 56.400 -0.016 0.000 0.803 217 E CB -0.506 29.226 29.700 0.053 0.000 0.750 217 E HN 1.042 nan 8.360 nan 0.000 0.448 218 A N 1.170 123.984 122.820 -0.009 0.000 1.892 218 A HA -0.331 3.989 4.320 -0.001 0.000 0.218 218 A C 2.197 179.761 177.584 -0.033 0.000 1.188 218 A CA 2.132 54.163 52.037 -0.010 0.000 0.631 218 A CB -0.889 18.113 19.000 0.003 0.000 0.822 218 A HN 0.520 nan 8.150 nan 0.000 0.447 219 Q N -0.867 118.911 119.800 -0.037 0.000 2.050 219 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 219 Q C 2.076 178.027 176.000 -0.083 0.000 0.980 219 Q CA 2.018 57.793 55.803 -0.047 0.000 0.840 219 Q CB -0.196 28.520 28.738 -0.037 0.000 0.898 219 Q HN 0.653 nan 8.270 nan 0.000 0.424 220 E N 0.069 120.207 120.200 -0.104 0.000 2.049 220 E HA -0.170 4.179 4.350 -0.001 0.000 0.198 220 E C 1.841 178.296 176.600 -0.242 0.000 1.007 220 E CA 2.492 58.793 56.400 -0.166 0.000 0.809 220 E CB -0.525 29.079 29.700 -0.159 0.000 0.749 220 E HN 0.394 nan 8.360 nan 0.000 0.450 221 T N 1.158 115.590 114.554 -0.202 0.000 2.746 221 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 221 T C 1.593 176.197 174.700 -0.161 0.000 1.039 221 T CA 1.289 63.275 62.100 -0.190 0.000 1.142 221 T CB -0.322 68.516 68.868 -0.050 0.000 0.866 221 T HN 0.206 nan 8.240 nan 0.000 0.444 222 E N 1.140 121.280 120.200 -0.100 0.000 2.058 222 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 222 E C 2.235 178.789 176.600 -0.078 0.000 0.997 222 E CA 1.011 57.374 56.400 -0.062 0.000 0.801 222 E CB -0.378 29.302 29.700 -0.034 0.000 0.746 222 E HN 0.357 nan 8.360 nan 0.000 0.450 223 L N 1.061 122.217 121.223 -0.111 0.000 2.017 223 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 223 L C 2.355 179.097 176.870 -0.213 0.000 1.073 223 L CA 1.575 56.351 54.840 -0.106 0.000 0.745 223 L CB -0.690 41.291 42.059 -0.131 0.000 0.894 223 L HN 0.143 nan 8.230 nan 0.000 0.432 224 I N -0.814 119.530 120.570 -0.376 0.000 2.202 224 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 224 I C 2.423 178.347 176.117 -0.322 0.000 1.091 224 I CA 1.215 62.191 61.300 -0.541 0.000 1.368 224 I CB -0.348 37.074 38.000 -0.963 0.000 1.058 224 I HN 0.384 nan 8.210 nan 0.000 0.410 225 Q N 0.055 119.721 119.800 -0.223 0.000 2.369 225 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 225 Q C 2.198 178.177 176.000 -0.035 0.000 0.963 225 Q CA 0.734 56.491 55.803 -0.076 0.000 0.894 225 Q CB -0.047 28.688 28.738 -0.006 0.000 0.965 225 Q HN 0.416 nan 8.270 nan 0.000 0.475 226 R N 0.051 120.541 120.500 -0.017 0.000 2.062 226 R HA -0.053 4.287 4.340 -0.001 0.000 0.226 226 R C 0.991 177.360 176.300 0.114 0.000 1.125 226 R CA 0.280 56.414 56.100 0.057 0.000 0.966 226 R CB -0.064 30.302 30.300 0.111 0.000 0.861 226 R HN 0.105 nan 8.270 nan 0.000 0.433 230 Q N 0.382 120.068 119.800 -0.190 0.000 2.124 230 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 230 Q C 0.691 176.379 176.000 -0.521 0.000 0.977 230 Q CA 1.826 57.420 55.803 -0.349 0.000 0.850 230 Q CB -0.163 28.333 28.738 -0.405 0.000 0.901 230 Q HN 0.804 nan 8.270 nan 0.000 0.429 231 Y N -0.625 119.535 120.300 -0.233 0.000 2.467 231 Y HA 0.208 4.758 4.550 -0.001 0.000 0.250 231 Y C 0.262 176.042 175.900 -0.200 0.000 1.155 231 Y CA 0.002 57.957 58.100 -0.242 0.000 1.249 231 Y CB 0.396 38.661 38.460 -0.324 0.000 1.146 231 Y HN 0.179 nan 8.280 nan 0.000 0.524 232 N N 0.848 119.512 118.700 -0.060 0.000 2.721 232 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 232 N C -0.914 174.596 175.510 -0.000 0.000 1.072 232 N CA 0.293 53.324 53.050 -0.031 0.000 0.710 232 N CB -1.328 37.140 38.487 -0.032 0.000 0.993 232 N HN 0.347 nan 8.380 nan 0.000 0.547 233 L N -0.046 121.174 121.223 -0.006 0.000 2.467 233 L HA 0.069 4.408 4.340 -0.001 0.000 0.270 233 L C 1.810 178.746 176.870 0.111 0.000 1.205 233 L CA 0.244 55.108 54.840 0.039 0.000 0.828 233 L CB 0.494 42.575 42.059 0.038 0.000 1.101 233 L HN 0.364 nan 8.230 nan 0.000 0.479 234 E N 1.401 121.682 120.200 0.135 0.000 2.127 234 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 234 E C -0.594 176.295 176.600 0.481 0.000 0.964 234 E CA 0.424 56.946 56.400 0.203 0.000 0.832 234 E CB 0.460 30.190 29.700 0.050 0.000 0.790 234 E HN 0.475 nan 8.360 nan 0.000 0.465 235 W N -0.429 120.928 121.300 0.095 0.000 2.998 235 W HA 0.427 5.087 4.660 -0.000 0.000 0.335 235 W C -1.439 175.199 176.519 0.199 0.000 1.110 235 W CA -1.126 56.302 57.345 0.138 0.000 1.230 235 W CB 1.134 30.614 29.460 0.034 0.000 1.405 235 W HN -0.070 nan 8.180 nan 0.000 0.493 236 F N 2.947 123.090 119.950 0.322 0.000 2.536 236 F HA 0.823 5.350 4.527 -0.001 0.000 0.322 236 F C -0.663 175.362 175.800 0.376 0.000 1.144 236 F CA -0.830 57.358 58.000 0.313 0.000 0.924 236 F CB 0.880 40.095 39.000 0.358 0.000 1.181 236 F HN 0.382 nan 8.300 nan 0.000 0.438 237 A N 3.511 126.179 122.820 -0.254 0.000 2.556 237 A HA 0.996 5.316 4.320 -0.001 0.000 0.294 237 A C -0.755 176.806 177.584 -0.038 0.000 1.091 237 A CA -0.207 51.850 52.037 0.033 0.000 0.704 237 A CB 1.561 20.691 19.000 0.217 0.000 1.300 237 A HN 1.510 nan 8.150 nan 0.000 0.406 238 G N -0.875 107.713 108.800 -0.353 0.000 2.489 238 G HA2 0.747 4.706 3.960 -0.001 0.000 0.305 238 G HA3 0.747 4.706 3.960 -0.001 0.000 0.305 238 G C -0.710 173.337 174.900 -1.423 0.000 1.311 238 G CA 0.402 45.129 45.100 -0.620 0.000 0.813 238 G HN 1.800 nan 8.290 nan 0.000 0.480 239 T N -2.876 111.155 114.554 -0.871 0.000 2.896 239 T HA 0.746 5.096 4.350 -0.001 0.000 0.297 239 T C -0.776 173.858 174.700 -0.109 0.000 1.108 239 T CA -0.326 61.382 62.100 -0.653 0.000 1.004 239 T CB 2.089 70.571 68.868 -0.643 0.000 1.159 239 T HN 1.270 nan 8.240 nan 0.000 0.499 240 T N 0.869 115.430 114.554 0.013 0.000 2.841 240 T HA 0.567 4.917 4.350 -0.001 0.000 0.285 240 T C -0.803 173.935 174.700 0.063 0.000 0.991 240 T CA -0.793 61.377 62.100 0.116 0.000 0.966 240 T CB 0.773 69.767 68.868 0.210 0.000 0.962 240 T HN 0.706 nan 8.240 nan 0.000 0.438 241 R N 2.725 123.264 120.500 0.066 0.000 2.368 241 R HA 0.710 5.049 4.340 -0.001 0.000 0.302 241 R C -0.140 176.233 176.300 0.122 0.000 1.002 241 R CA -0.621 55.522 56.100 0.072 0.000 0.929 241 R CB 1.490 31.820 30.300 0.050 0.000 1.073 241 R HN 0.817 nan 8.270 nan 0.000 0.464 242 S N 1.262 117.064 115.700 0.169 0.000 2.651 242 S HA 0.527 4.996 4.470 -0.001 0.000 0.279 242 S C -1.220 173.583 174.600 0.338 0.000 1.148 242 S CA -1.066 57.264 58.200 0.217 0.000 0.837 242 S CB 2.003 65.274 63.200 0.118 0.000 1.138 242 S HN 0.824 nan 8.310 nan 0.000 0.478 243 H N -0.873 118.286 119.070 0.148 0.000 3.083 243 H HA 0.656 5.212 4.556 -0.001 0.000 0.339 243 H C -1.300 174.120 175.328 0.154 0.000 1.020 243 H CA -0.617 55.531 56.048 0.167 0.000 1.360 243 H CB 0.651 30.454 29.762 0.068 0.000 1.811 243 H HN 0.537 nan 8.280 nan 0.000 0.493 244 S N 1.683 117.500 115.700 0.195 0.000 2.694 244 S HA 0.152 4.622 4.470 -0.001 0.000 0.278 244 S C 0.176 174.831 174.600 0.091 0.000 1.152 244 S CA -0.867 57.380 58.200 0.078 0.000 1.010 244 S CB 1.201 64.505 63.200 0.173 0.000 1.104 244 S HN 0.696 nan 8.310 nan 0.000 0.547 245 Q N 0.465 120.301 119.800 0.059 0.000 2.271 245 Q HA 0.087 4.427 4.340 -0.001 0.000 0.273 245 Q C -0.245 175.793 176.000 0.064 0.000 1.051 245 Q CA 0.466 56.306 55.803 0.061 0.000 0.901 245 Q CB -0.054 28.706 28.738 0.036 0.000 1.174 245 Q HN 0.698 nan 8.270 nan 0.000 0.385 246 N N 1.158 119.892 118.700 0.056 0.000 2.430 246 N HA -0.212 4.527 4.740 -0.001 0.000 0.206 246 N C -1.103 174.400 175.510 -0.011 0.000 1.257 246 N CA 1.905 54.967 53.050 0.020 0.000 2.683 246 N CB -0.569 37.926 38.487 0.013 0.000 0.842 246 N HN 0.661 nan 8.380 nan 0.000 0.455 247 Q N 0.363 120.159 119.800 -0.006 0.000 2.257 247 Q HA 0.566 4.906 4.340 -0.001 0.000 0.262 247 Q C -0.910 174.979 176.000 -0.185 0.000 0.997 247 Q CA -0.768 54.938 55.803 -0.162 0.000 0.873 247 Q CB 1.431 29.988 28.738 -0.303 0.000 1.312 247 Q HN 0.193 nan 8.270 nan 0.000 0.450 248 N N 0.692 119.179 118.700 -0.355 0.000 2.370 248 N HA 0.479 5.219 4.740 -0.001 0.000 0.303 248 N C -1.439 173.779 175.510 -0.486 0.000 1.103 248 N CA -0.230 52.692 53.050 -0.212 0.000 0.848 248 N CB 1.368 39.778 38.487 -0.128 0.000 1.235 248 N HN 0.427 nan 8.380 nan 0.000 0.496 249 Y N 0.022 120.317 120.300 -0.009 0.000 2.581 249 Y HA 0.549 5.098 4.550 -0.001 0.000 0.345 249 Y C -0.531 175.338 175.900 -0.053 0.000 1.036 249 Y CA -1.031 57.050 58.100 -0.033 0.000 1.042 249 Y CB 1.878 40.330 38.460 -0.013 0.000 1.289 249 Y HN 0.273 nan 8.280 nan 0.000 0.471 250 L N 1.460 122.739 121.223 0.093 0.000 2.365 250 L HA 0.793 5.132 4.340 -0.001 0.000 0.273 250 L C -0.796 176.091 176.870 0.028 0.000 1.000 250 L CA -0.148 54.693 54.840 0.001 0.000 0.819 250 L CB 2.024 44.022 42.059 -0.102 0.000 1.284 250 L HN 0.561 nan 8.230 nan 0.000 0.418 251 S N 2.372 118.072 115.700 0.000 0.000 2.571 251 S HA 0.873 5.343 4.470 -0.001 0.000 0.284 251 S C -0.536 174.028 174.600 -0.061 0.000 1.128 251 S CA -0.156 58.053 58.200 0.015 0.000 0.970 251 S CB 1.259 64.497 63.200 0.063 0.000 1.039 251 S HN 1.004 nan 8.310 nan 0.000 0.485 252 G N 2.642 111.418 108.800 -0.039 0.000 2.400 252 G HA2 0.689 4.648 3.960 -0.001 0.000 0.333 252 G HA3 0.689 4.648 3.960 -0.001 0.000 0.333 252 G C -1.468 173.461 174.900 0.048 0.000 1.143 252 G CA -0.636 44.375 45.100 -0.148 0.000 0.914 252 G HN 0.745 nan 8.290 nan 0.000 0.480 253 Y N -0.275 120.124 120.300 0.165 0.000 2.512 253 Y HA 0.790 5.340 4.550 -0.001 0.000 0.348 253 Y C -1.326 174.664 175.900 0.150 0.000 0.990 253 Y CA -2.377 55.802 58.100 0.132 0.000 1.033 253 Y CB 2.187 40.773 38.460 0.209 0.000 1.259 253 Y HN 0.516 nan 8.280 nan 0.000 0.461 254 L N 3.880 125.207 121.223 0.173 0.000 2.441 254 L HA 0.603 4.942 4.340 -0.001 0.000 0.270 254 L C -2.223 174.647 176.870 0.001 0.000 0.973 254 L CA -1.056 53.819 54.840 0.058 0.000 0.842 254 L CB 1.010 42.952 42.059 -0.196 0.000 1.239 254 L HN 0.727 nan 8.230 nan 0.000 0.406 255 Y N 2.081 122.531 120.300 0.251 0.000 2.487 255 Y HA 0.826 5.375 4.550 -0.001 0.000 0.337 255 Y C 0.807 176.817 175.900 0.183 0.000 1.076 255 Y CA -0.126 58.130 58.100 0.260 0.000 1.115 255 Y CB 2.355 41.023 38.460 0.346 0.000 1.235 255 Y HN 0.705 nan 8.280 nan 0.000 0.468 256 T N -2.913 111.859 114.554 0.364 0.000 2.831 256 T HA 0.266 4.616 4.350 -0.001 0.000 0.287 256 T C 0.369 175.231 174.700 0.270 0.000 1.070 256 T CA -0.897 61.395 62.100 0.320 0.000 1.010 256 T CB 1.570 70.607 68.868 0.281 0.000 1.264 256 T HN 0.663 nan 8.240 nan 0.000 0.532 257 Q N 0.065 119.990 119.800 0.207 0.000 2.291 257 Q HA 0.041 4.381 4.340 -0.001 0.000 0.205 257 Q C 0.843 176.923 176.000 0.134 0.000 0.970 257 Q CA 0.977 56.863 55.803 0.139 0.000 0.876 257 Q CB -0.018 28.779 28.738 0.098 0.000 0.935 257 Q HN 0.514 nan 8.270 nan 0.000 0.455 258 N N -0.096 118.695 118.700 0.152 0.000 2.197 258 N HA 0.157 4.896 4.740 -0.001 0.000 0.228 258 N C -0.739 174.860 175.510 0.149 0.000 1.212 258 N CA 0.243 53.372 53.050 0.132 0.000 0.883 258 N CB 1.160 39.711 38.487 0.106 0.000 1.107 258 N HN 0.192 nan 8.380 nan 0.000 0.519 259 E N -0.098 120.216 120.200 0.190 0.000 2.433 259 E HA 0.326 4.675 4.350 -0.001 0.000 0.278 259 E C -1.850 174.903 176.600 0.256 0.000 0.976 259 E CA -0.777 55.730 56.400 0.179 0.000 0.793 259 E CB 2.615 32.385 29.700 0.117 0.000 1.311 259 E HN 0.010 nan 8.360 nan 0.000 0.460 260 Y N 1.492 121.790 120.300 -0.004 0.000 2.330 260 Y HA 0.415 4.964 4.550 -0.001 0.000 0.324 260 Y C -1.821 173.965 175.900 -0.191 0.000 1.093 260 Y CA -0.712 57.278 58.100 -0.184 0.000 1.103 260 Y CB 1.637 40.032 38.460 -0.110 0.000 1.183 260 Y HN 0.440 nan 8.280 nan 0.000 0.433 261 Q N 4.287 123.778 119.800 -0.516 0.000 2.310 261 Q HA 0.460 4.799 4.340 -0.001 0.000 0.270 261 Q C -1.671 174.033 176.000 -0.492 0.000 1.025 261 Q CA -0.559 54.935 55.803 -0.515 0.000 0.772 261 Q CB 1.915 30.502 28.738 -0.251 0.000 1.253 261 Q HN 0.748 nan 8.270 nan 0.000 0.450 262 Q N 1.385 120.862 119.800 -0.538 0.000 2.337 262 Q HA 0.707 5.047 4.340 -0.001 0.000 0.266 262 Q C -1.022 174.912 176.000 -0.111 0.000 1.023 262 Q CA -0.531 55.138 55.803 -0.223 0.000 0.829 262 Q CB 1.628 30.248 28.738 -0.197 0.000 1.306 262 Q HN 0.717 nan 8.270 nan 0.000 0.449 263 S N 1.973 117.667 115.700 -0.011 0.000 2.652 263 S HA 0.430 4.900 4.470 -0.001 0.000 0.270 263 S C -0.288 174.312 174.600 -0.000 0.000 1.243 263 S CA -0.689 57.512 58.200 0.001 0.000 0.999 263 S CB 0.599 63.828 63.200 0.049 0.000 0.973 263 S HN 0.711 nan 8.310 nan 0.000 0.544 264 E N 0.718 120.915 120.200 -0.005 0.000 2.373 264 E HA 0.247 4.597 4.350 -0.001 0.000 0.263 264 E C -0.739 175.866 176.600 0.008 0.000 1.073 264 E CA -0.886 55.508 56.400 -0.011 0.000 0.894 264 E CB 0.376 30.066 29.700 -0.016 0.000 1.008 264 E HN 0.512 nan 8.360 nan 0.000 0.420 265 K N 2.074 122.466 120.400 -0.014 0.000 2.484 265 K HA 0.041 4.360 4.320 -0.001 0.000 0.280 265 K C -0.171 176.503 176.600 0.122 0.000 1.013 265 K CA 0.190 56.488 56.287 0.018 0.000 1.029 265 K CB 0.385 32.783 32.500 -0.170 0.000 0.902 265 K HN 0.348 nan 8.250 nan 0.000 0.481 266 R N 3.692 124.296 120.500 0.174 0.000 2.387 266 R HA 0.290 4.629 4.340 -0.001 0.000 0.314 266 R C -2.627 173.766 176.300 0.155 0.000 0.958 266 R CA -2.532 53.654 56.100 0.143 0.000 0.846 266 R CB 1.078 31.412 30.300 0.056 0.000 1.147 266 R HN 0.392 nan 8.270 nan 0.000 0.447 267 P HA -0.024 nan 4.420 nan 0.000 0.264 267 P C -0.638 176.550 177.300 -0.187 0.000 1.183 267 P CA -0.100 62.873 63.100 -0.211 0.000 0.763 267 P CB 0.465 32.079 31.700 -0.143 0.000 0.807 268 L N 5.018 126.076 121.223 -0.275 0.000 2.333 268 L HA 0.455 4.795 4.340 -0.001 0.000 0.280 268 L C -1.378 175.374 176.870 -0.197 0.000 1.004 268 L CA -0.256 54.446 54.840 -0.231 0.000 0.820 268 L CB 0.994 42.888 42.059 -0.274 0.000 1.247 268 L HN 0.198 nan 8.230 nan 0.000 0.416 269 L N 4.951 126.092 121.223 -0.136 0.000 2.319 269 L HA 0.477 4.817 4.340 -0.001 0.000 0.281 269 L C -0.401 176.454 176.870 -0.024 0.000 1.005 269 L CA -0.555 54.234 54.840 -0.085 0.000 0.828 269 L CB 1.466 43.490 42.059 -0.059 0.000 1.227 269 L HN 0.602 nan 8.230 nan 0.000 0.415 270 N N 3.270 121.962 118.700 -0.014 0.000 2.469 270 N HA 0.130 4.869 4.740 -0.001 0.000 0.239 270 N C 0.166 175.710 175.510 0.057 0.000 1.053 270 N CA -0.222 52.867 53.050 0.066 0.000 0.937 270 N CB 1.391 39.913 38.487 0.059 0.000 1.163 270 N HN 0.544 nan 8.380 nan 0.000 0.509 271 L N 2.647 123.919 121.223 0.083 0.000 2.286 271 L HA 0.473 4.812 4.340 -0.001 0.000 0.203 271 L C -0.334 176.581 176.870 0.075 0.000 1.068 271 L CA 1.146 56.042 54.840 0.093 0.000 0.811 271 L CB 0.171 42.273 42.059 0.073 0.000 0.989 271 L HN 0.460 nan 8.230 nan 0.000 0.467 272 D N -0.894 119.526 120.400 0.034 0.000 2.548 272 D HA 0.183 4.823 4.640 -0.001 0.000 0.214 272 D C 0.228 176.463 176.300 -0.109 0.000 1.345 272 D CA -0.190 53.801 54.000 -0.015 0.000 0.945 272 D CB 1.065 41.846 40.800 -0.032 0.000 1.499 272 D HN 0.337 nan 8.370 nan 0.000 0.579 273 R N 2.911 123.336 120.500 -0.124 0.000 2.312 273 R HA 0.330 4.669 4.340 -0.001 0.000 0.205 273 R C 0.748 176.902 176.300 -0.242 0.000 0.904 273 R CA -0.212 55.694 56.100 -0.323 0.000 1.052 273 R CB -0.009 30.213 30.300 -0.130 0.000 1.014 273 R HN 0.254 nan 8.270 nan 0.000 0.503 274 I N 2.711 123.205 120.570 -0.127 0.000 2.742 274 I HA -0.008 4.162 4.170 -0.001 0.000 0.287 274 I C 1.017 177.073 176.117 -0.101 0.000 1.186 274 I CA 1.499 62.748 61.300 -0.085 0.000 1.417 274 I CB 0.516 38.509 38.000 -0.011 0.000 1.377 274 I HN 0.644 nan 8.210 nan 0.000 0.556 275 G N 4.516 113.258 108.800 -0.096 0.000 2.179 275 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 275 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 275 G C 1.132 175.960 174.900 -0.120 0.000 0.977 275 G CA 0.489 45.534 45.100 -0.092 0.000 0.641 275 G HN 0.851 nan 8.290 nan 0.000 0.533 276 A N 0.360 123.070 122.820 -0.183 0.000 2.076 276 A HA 0.279 4.598 4.320 -0.001 0.000 0.220 276 A C 2.725 180.275 177.584 -0.057 0.000 1.160 276 A CA 2.175 54.094 52.037 -0.198 0.000 0.653 276 A CB -0.862 17.804 19.000 -0.557 0.000 0.801 276 A HN 1.649 nan 8.150 nan 0.000 0.455 277 G N -0.326 108.444 108.800 -0.049 0.000 2.448 277 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 277 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 277 G C 1.009 175.888 174.900 -0.034 0.000 1.127 277 G CA 1.050 46.146 45.100 -0.007 0.000 0.766 277 G HN 0.526 nan 8.290 nan 0.000 0.552 278 D N 0.841 121.190 120.400 -0.085 0.000 2.277 278 D HA 0.062 4.702 4.640 -0.001 0.000 0.208 278 D C 2.628 178.853 176.300 -0.124 0.000 0.962 278 D CA 0.852 54.763 54.000 -0.149 0.000 0.865 278 D CB -0.012 40.696 40.800 -0.153 0.000 0.939 278 D HN 0.352 nan 8.370 nan 0.000 0.510 279 A N 0.211 122.998 122.820 -0.055 0.000 1.930 279 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 279 A C 2.068 179.694 177.584 0.071 0.000 1.176 279 A CA 0.636 52.665 52.037 -0.013 0.000 0.632 279 A CB -0.698 18.300 19.000 -0.003 0.000 0.819 279 A HN 0.237 nan 8.150 nan 0.000 0.445 280 Y N 0.798 121.078 120.300 -0.032 0.000 2.145 280 Y HA -0.080 4.469 4.550 -0.000 0.000 0.286 280 Y C 2.640 178.529 175.900 -0.018 0.000 1.145 280 Y CA 1.244 59.347 58.100 0.006 0.000 1.148 280 Y CB -0.576 37.872 38.460 -0.020 0.000 0.981 280 Y HN 0.295 nan 8.280 nan 0.000 0.507 281 A N 0.543 123.219 122.820 -0.239 0.000 1.908 281 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 281 A C 2.428 179.857 177.584 -0.259 0.000 1.181 281 A CA 2.064 53.663 52.037 -0.730 0.000 0.627 281 A CB -1.541 16.669 19.000 -1.315 0.000 0.818 281 A HN 0.616 nan 8.150 nan 0.000 0.445 282 A N -0.581 122.181 122.820 -0.097 0.000 1.933 282 A HA 0.111 4.431 4.320 -0.001 0.000 0.218 282 A C 2.383 180.190 177.584 0.372 0.000 1.175 282 A CA 1.937 54.049 52.037 0.124 0.000 0.628 282 A CB -1.298 17.750 19.000 0.079 0.000 0.814 282 A HN 0.731 nan 8.150 nan 0.000 0.444 283 G N -0.155 108.846 108.800 0.336 0.000 2.408 283 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.217 283 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.217 283 G C 1.383 176.498 174.900 0.359 0.000 1.150 283 G CA 1.026 46.416 45.100 0.484 0.000 0.776 283 G HN 0.347 nan 8.290 nan 0.000 0.542 284 I N 0.973 121.649 120.570 0.178 0.000 2.202 284 I HA -0.055 4.114 4.170 -0.001 0.000 0.242 284 I C 2.856 179.254 176.117 0.469 0.000 1.091 284 I CA 0.800 62.283 61.300 0.306 0.000 1.368 284 I CB -1.154 37.081 38.000 0.391 0.000 1.058 284 I HN 0.148 nan 8.210 nan 0.000 0.410 285 L N -0.707 120.771 121.223 0.425 0.000 2.083 285 L HA -0.280 4.060 4.340 -0.001 0.000 0.209 285 L C 2.716 179.727 176.870 0.236 0.000 1.083 285 L CA 1.492 56.541 54.840 0.348 0.000 0.752 285 L CB -0.867 41.374 42.059 0.304 0.000 0.899 285 L HN 0.201 nan 8.230 nan 0.000 0.433 286 Y N 0.988 121.337 120.300 0.082 0.000 2.181 286 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 286 Y C 2.343 177.955 175.900 -0.480 0.000 1.146 286 Y CA 1.415 59.408 58.100 -0.178 0.000 1.164 286 Y CB -0.637 37.637 38.460 -0.310 0.000 0.982 286 Y HN 0.058 nan 8.280 nan 0.000 0.515 287 G N -1.235 107.342 108.800 -0.372 0.000 2.422 287 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.218 287 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.218 287 G C 1.586 176.343 174.900 -0.238 0.000 1.146 287 G CA 1.001 45.833 45.100 -0.447 0.000 0.769 287 G HN 0.547 nan 8.290 nan 0.000 0.547 288 Y N 2.642 122.887 120.300 -0.091 0.000 2.145 288 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 288 Y C 3.176 178.873 175.900 -0.338 0.000 1.145 288 Y CA 1.976 59.927 58.100 -0.248 0.000 1.148 288 Y CB -0.339 37.891 38.460 -0.385 0.000 0.981 288 Y HN 0.310 nan 8.280 nan 0.000 0.507 289 S N -0.792 114.742 115.700 -0.277 0.000 2.442 289 S HA -0.185 4.285 4.470 -0.001 0.000 0.236 289 S C 1.424 175.706 174.600 -0.529 0.000 1.007 289 S CA 1.258 59.250 58.200 -0.346 0.000 0.965 289 S CB -0.294 62.750 63.200 -0.260 0.000 0.773 289 S HN 0.529 nan 8.310 nan 0.000 0.504 290 Q N 0.987 120.308 119.800 -0.798 0.000 2.282 290 Q HA 0.274 4.614 4.340 -0.001 0.000 0.206 290 Q C -0.396 175.317 176.000 -0.478 0.000 0.878 290 Q CA -0.041 55.276 55.803 -0.809 0.000 0.944 290 Q CB -0.554 27.255 28.738 -1.548 0.000 1.100 290 Q HN 0.745 nan 8.270 nan 0.000 0.509 291 N N 0.493 118.950 118.700 -0.404 0.000 2.714 291 N HA -0.180 4.560 4.740 -0.001 0.000 0.253 291 N C -1.205 174.349 175.510 0.073 0.000 1.024 291 N CA 0.325 53.254 53.050 -0.202 0.000 0.726 291 N CB -0.620 37.764 38.487 -0.171 0.000 0.908 291 N HN 0.280 nan 8.380 nan 0.000 0.542 292 W N 0.737 122.003 121.300 -0.057 0.000 2.253 292 W HA 0.441 5.101 4.660 -0.001 0.000 0.348 292 W C 1.183 177.742 176.519 0.068 0.000 1.229 292 W CA -1.349 55.985 57.345 -0.018 0.000 1.335 292 W CB 0.129 29.562 29.460 -0.046 0.000 1.165 292 W HN 0.155 nan 8.180 nan 0.000 0.631 293 S N 0.794 116.635 115.700 0.236 0.000 2.600 293 S HA 0.163 4.633 4.470 -0.001 0.000 0.265 293 S C 1.127 175.809 174.600 0.136 0.000 1.325 293 S CA -0.490 57.796 58.200 0.144 0.000 1.002 293 S CB 0.555 63.780 63.200 0.042 0.000 0.921 293 S HN 0.428 nan 8.310 nan 0.000 0.554 294 L N 0.360 121.617 121.223 0.056 0.000 2.083 294 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 294 L C 2.917 179.749 176.870 -0.063 0.000 1.083 294 L CA 1.924 56.718 54.840 -0.076 0.000 0.752 294 L CB -0.705 41.272 42.059 -0.136 0.000 0.899 294 L HN 0.932 nan 8.230 nan 0.000 0.433 295 E N 0.972 121.145 120.200 -0.045 0.000 2.047 295 E HA -0.277 4.072 4.350 -0.001 0.000 0.191 295 E C 2.257 178.838 176.600 -0.031 0.000 0.987 295 E CA 1.289 57.656 56.400 -0.054 0.000 0.799 295 E CB 0.074 29.735 29.700 -0.065 0.000 0.752 295 E HN 0.313 nan 8.360 nan 0.000 0.449 296 K N -0.020 120.353 120.400 -0.045 0.000 2.057 296 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 296 K C 2.037 178.675 176.600 0.063 0.000 1.049 296 K CA 1.106 57.322 56.287 -0.119 0.000 0.931 296 K CB -0.153 32.138 32.500 -0.348 0.000 0.714 296 K HN 0.178 nan 8.250 nan 0.000 0.440 297 A N 0.600 123.555 122.820 0.225 0.000 1.873 297 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 297 A C 2.187 179.918 177.584 0.245 0.000 1.186 297 A CA 1.525 53.790 52.037 0.379 0.000 0.616 297 A CB -0.737 18.453 19.000 0.316 0.000 0.823 297 A HN 0.237 nan 8.150 nan 0.000 0.442 298 V N -0.391 119.587 119.914 0.107 0.000 2.515 298 V HA -0.158 3.962 4.120 -0.001 0.000 0.250 298 V C 2.527 178.714 176.094 0.156 0.000 1.058 298 V CA 2.805 65.168 62.300 0.105 0.000 1.064 298 V CB -0.698 31.153 31.823 0.047 0.000 0.675 298 V HN 0.623 nan 8.190 nan 0.000 0.461 299 T N -0.078 114.550 114.554 0.125 0.000 2.737 299 T HA -0.146 4.204 4.350 -0.001 0.000 0.265 299 T C 1.551 176.349 174.700 0.162 0.000 1.038 299 T CA 1.987 64.151 62.100 0.107 0.000 1.144 299 T CB -0.387 68.508 68.868 0.046 0.000 0.866 299 T HN 0.590 nan 8.240 nan 0.000 0.434 300 F N 2.105 122.100 119.950 0.076 0.000 2.102 300 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 300 F C 2.439 178.328 175.800 0.149 0.000 1.105 300 F CA 1.234 59.313 58.000 0.131 0.000 1.239 300 F CB -0.503 38.670 39.000 0.289 0.000 0.991 300 F HN 0.135 nan 8.300 nan 0.000 0.474 301 A N -0.612 122.403 122.820 0.325 0.000 1.933 301 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 301 A C 2.145 179.857 177.584 0.214 0.000 1.175 301 A CA 2.161 54.274 52.037 0.126 0.000 0.628 301 A CB -1.380 17.473 19.000 -0.245 0.000 0.814 301 A HN 0.452 nan 8.150 nan 0.000 0.444 302 T N -0.395 114.338 114.554 0.298 0.000 2.777 302 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 302 T C 1.864 176.642 174.700 0.130 0.000 1.040 302 T CA 1.494 63.770 62.100 0.293 0.000 1.141 302 T CB -0.397 68.591 68.868 0.200 0.000 0.868 302 T HN 0.150 nan 8.240 nan 0.000 0.444 303 V N 2.315 122.257 119.914 0.046 0.000 2.343 303 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 303 V C 2.504 178.580 176.094 -0.031 0.000 1.051 303 V CA 1.691 63.980 62.300 -0.017 0.000 1.036 303 V CB -0.730 31.047 31.823 -0.075 0.000 0.654 303 V HN 0.438 nan 8.190 nan 0.000 0.451 304 N N 0.891 119.547 118.700 -0.074 0.000 2.166 304 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 304 N C 1.846 177.400 175.510 0.073 0.000 1.019 304 N CA 1.618 54.651 53.050 -0.029 0.000 0.856 304 N CB -0.532 37.952 38.487 -0.006 0.000 0.993 304 N HN 0.411 nan 8.380 nan 0.000 0.426 305 G N -0.321 108.569 108.800 0.148 0.000 2.418 305 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 305 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 305 G C 1.575 176.612 174.900 0.228 0.000 1.158 305 G CA 0.996 46.221 45.100 0.208 0.000 0.771 305 G HN 0.239 nan 8.290 nan 0.000 0.545 306 V N 0.849 120.823 119.914 0.101 0.000 2.358 306 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 306 V C 2.891 179.040 176.094 0.092 0.000 1.047 306 V CA 1.272 63.587 62.300 0.025 0.000 1.035 306 V CB -0.390 31.419 31.823 -0.024 0.000 0.658 306 V HN 0.332 nan 8.190 nan 0.000 0.452 307 L N 0.198 121.462 121.223 0.068 0.000 2.083 307 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 307 L C 2.702 179.605 176.870 0.055 0.000 1.083 307 L CA 1.539 56.407 54.840 0.047 0.000 0.752 307 L CB -0.738 41.331 42.059 0.016 0.000 0.899 307 L HN 0.367 nan 8.230 nan 0.000 0.433 308 A N -0.717 122.146 122.820 0.071 0.000 2.019 308 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 308 A C 1.857 179.429 177.584 -0.020 0.000 1.164 308 A CA 1.574 53.611 52.037 0.001 0.000 0.644 308 A CB -0.770 18.211 19.000 -0.032 0.000 0.805 308 A HN 0.460 nan 8.150 nan 0.000 0.449 309 H N -0.471 118.584 119.070 -0.024 0.000 2.524 309 H HA -0.005 4.550 4.556 -0.001 0.000 0.282 309 H C 2.216 177.532 175.328 -0.019 0.000 1.016 309 H CA 1.645 57.681 56.048 -0.021 0.000 1.270 309 H CB -0.041 29.707 29.762 -0.022 0.000 1.394 309 H HN 0.648 nan 8.280 nan 0.000 0.568 310 T N -2.183 112.424 114.554 0.089 0.000 3.086 310 T HA 0.191 4.541 4.350 -0.001 0.000 0.250 310 T C 0.584 175.290 174.700 0.010 0.000 1.074 310 T CA -0.114 62.013 62.100 0.044 0.000 0.988 310 T CB -0.103 68.785 68.868 0.034 0.000 0.988 310 T HN 0.066 nan 8.240 nan 0.000 0.530 311 I N 2.376 122.938 120.570 -0.013 0.000 2.321 311 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 311 I C 0.082 176.166 176.117 -0.055 0.000 0.998 311 I CA -0.925 60.350 61.300 -0.042 0.000 1.227 311 I CB 1.606 39.567 38.000 -0.066 0.000 1.368 311 I HN 0.135 nan 8.210 nan 0.000 0.466 312 Q N 4.619 124.385 119.800 -0.057 0.000 2.311 312 Q HA 0.424 4.763 4.340 -0.001 0.000 0.272 312 Q C 0.513 176.465 176.000 -0.081 0.000 1.012 312 Q CA 0.292 56.055 55.803 -0.067 0.000 0.891 312 Q CB 0.945 29.638 28.738 -0.075 0.000 1.201 312 Q HN 0.938 nan 8.270 nan 0.000 0.391 313 G N 2.771 111.524 108.800 -0.080 0.000 2.707 313 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.686 313 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.686 313 G C -0.531 174.318 174.900 -0.085 0.000 1.315 313 G CA -0.427 44.620 45.100 -0.088 0.000 0.832 313 G HN 0.702 nan 8.290 nan 0.000 0.573 314 D N -0.454 119.902 120.400 -0.073 0.000 2.144 314 D HA -0.008 4.632 4.640 -0.001 0.000 0.200 314 D C 1.694 177.933 176.300 -0.101 0.000 0.978 314 D CA 0.893 54.853 54.000 -0.066 0.000 0.833 314 D CB 0.037 40.827 40.800 -0.017 0.000 0.961 314 D HN 0.495 nan 8.370 nan 0.000 0.470 315 I N 2.264 122.765 120.570 -0.115 0.000 2.581 315 I HA 0.088 4.257 4.170 -0.001 0.000 0.285 315 I C -2.214 173.793 176.117 -0.184 0.000 1.129 315 I CA -1.967 59.243 61.300 -0.150 0.000 1.397 315 I CB -0.168 37.740 38.000 -0.154 0.000 1.399 315 I HN -0.221 nan 8.210 nan 0.000 0.537 316 P HA 0.295 nan 4.420 nan 0.000 0.274 316 P C -0.312 176.784 177.300 -0.340 0.000 1.470 316 P CA -0.202 62.766 63.100 -0.220 0.000 1.001 316 P CB 0.277 31.862 31.700 -0.192 0.000 1.332 317 L N 3.787 124.810 121.223 -0.334 0.000 2.512 317 L HA 0.272 4.612 4.340 -0.001 0.000 0.247 317 L C 0.786 177.482 176.870 -0.290 0.000 1.204 317 L CA -0.107 54.439 54.840 -0.490 0.000 1.153 317 L CB -0.466 41.368 42.059 -0.375 0.000 1.415 317 L HN 0.316 nan 8.230 nan 0.000 0.406 318 T N -2.850 111.538 114.554 -0.276 0.000 2.924 318 T HA 0.755 5.105 4.350 -0.001 0.000 0.291 318 T C 0.088 174.803 174.700 0.026 0.000 1.045 318 T CA -0.693 61.359 62.100 -0.080 0.000 1.015 318 T CB 2.240 71.097 68.868 -0.017 0.000 1.103 318 T HN 0.242 nan 8.240 nan 0.000 0.496 319 T N -1.528 113.155 114.554 0.214 0.000 2.930 319 T HA 0.513 4.863 4.350 -0.001 0.000 0.290 319 T C 1.281 176.244 174.700 0.437 0.000 1.052 319 T CA -0.723 61.585 62.100 0.347 0.000 1.017 319 T CB 1.205 70.194 68.868 0.202 0.000 1.137 319 T HN 0.329 nan 8.240 nan 0.000 0.511 320 V N 1.520 121.651 119.914 0.363 0.000 2.332 320 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 320 V C 2.745 179.002 176.094 0.272 0.000 1.055 320 V CA 1.805 64.248 62.300 0.238 0.000 1.038 320 V CB -0.858 30.994 31.823 0.048 0.000 0.651 320 V HN 0.897 nan 8.190 nan 0.000 0.450 321 K N -0.248 120.278 120.400 0.209 0.000 2.097 321 K HA -0.249 4.071 4.320 -0.001 0.000 0.206 321 K C 2.295 179.011 176.600 0.194 0.000 1.049 321 K CA 1.703 58.103 56.287 0.189 0.000 0.933 321 K CB -0.202 32.384 32.500 0.144 0.000 0.717 321 K HN 0.554 nan 8.250 nan 0.000 0.442 322 Q N 1.064 120.961 119.800 0.162 0.000 2.050 322 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 322 Q C 2.026 178.110 176.000 0.140 0.000 0.980 322 Q CA 1.502 57.381 55.803 0.127 0.000 0.840 322 Q CB 0.087 28.877 28.738 0.087 0.000 0.898 322 Q HN 0.088 nan 8.270 nan 0.000 0.424 323 V N 1.611 121.585 119.914 0.100 0.000 2.295 323 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 323 V C 1.823 177.946 176.094 0.048 0.000 1.049 323 V CA 2.285 64.567 62.300 -0.030 0.000 1.024 323 V CB -0.898 30.700 31.823 -0.375 0.000 0.648 323 V HN 0.468 nan 8.190 nan 0.000 0.447 324 N N -0.986 117.811 118.700 0.162 0.000 2.223 324 N HA -0.219 4.521 4.740 -0.001 0.000 0.185 324 N C 1.980 177.563 175.510 0.122 0.000 1.016 324 N CA 1.026 54.169 53.050 0.156 0.000 0.863 324 N CB -0.229 38.376 38.487 0.196 0.000 0.983 324 N HN 0.585 nan 8.380 nan 0.000 0.429 325 H N 1.013 120.144 119.070 0.102 0.000 2.389 325 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 325 H C 1.871 177.261 175.328 0.103 0.000 1.081 325 H CA 1.061 57.199 56.048 0.151 0.000 1.345 325 H CB 0.023 29.875 29.762 0.150 0.000 1.393 325 H HN 0.012 nan 8.280 nan 0.000 0.520 326 V N 1.300 121.322 119.914 0.180 0.000 2.358 326 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 326 V C 3.019 179.105 176.094 -0.013 0.000 1.047 326 V CA 1.395 63.753 62.300 0.097 0.000 1.035 326 V CB -0.572 31.298 31.823 0.079 0.000 0.658 326 V HN 0.292 nan 8.190 nan 0.000 0.452 327 L N -0.444 120.762 121.223 -0.029 0.000 2.027 327 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 327 L C 2.551 179.336 176.870 -0.142 0.000 1.074 327 L CA 1.731 56.533 54.840 -0.063 0.000 0.745 327 L CB -0.460 41.577 42.059 -0.037 0.000 0.898 327 L HN 0.351 nan 8.230 nan 0.000 0.433 328 E N -1.433 118.627 120.200 -0.233 0.000 2.216 328 E HA -0.055 4.295 4.350 -0.001 0.000 0.192 328 E C 0.099 176.238 176.600 -0.769 0.000 0.988 328 E CA 0.581 56.691 56.400 -0.482 0.000 0.834 328 E CB 0.287 29.650 29.700 -0.562 0.000 0.772 328 E HN 0.461 nan 8.360 nan 0.000 0.479 329 H N -0.815 118.101 119.070 -0.257 0.000 2.380 329 H HA 0.171 4.726 4.556 -0.001 0.000 0.231 329 H C -2.116 173.092 175.328 -0.199 0.000 1.415 329 H CA -1.803 54.071 56.048 -0.289 0.000 1.433 329 H CB 0.930 30.370 29.762 -0.537 0.000 1.544 329 H HN 0.068 nan 8.280 nan 0.000 0.503 330 P HA -0.087 nan 4.420 nan 0.000 0.221 330 P C 0.652 177.971 177.300 0.032 0.000 1.145 330 P CA 1.248 64.349 63.100 0.001 0.000 0.795 330 P CB 0.385 32.078 31.700 -0.012 0.000 0.775 331 N N -1.424 117.300 118.700 0.039 0.000 2.280 331 N HA 0.063 4.802 4.740 -0.001 0.000 0.192 331 N C -0.193 175.355 175.510 0.064 0.000 1.109 331 N CA -0.039 53.038 53.050 0.045 0.000 0.855 331 N CB 0.122 38.630 38.487 0.035 0.000 0.974 331 N HN 0.020 nan 8.380 nan 0.000 0.482 332 I N 2.099 122.728 120.570 0.098 0.000 2.291 332 I HA 0.051 4.221 4.170 -0.001 0.000 0.292 332 I C 0.280 176.500 176.117 0.172 0.000 1.064 332 I CA -0.204 61.181 61.300 0.142 0.000 1.269 332 I CB 0.657 38.787 38.000 0.217 0.000 1.418 332 I HN 0.155 nan 8.210 nan 0.000 0.485 333 D N 5.424 125.884 120.400 0.099 0.000 2.369 333 D HA 0.088 4.728 4.640 -0.001 0.000 0.211 333 D C 0.091 176.420 176.300 0.047 0.000 1.077 333 D CA 0.016 54.060 54.000 0.073 0.000 0.842 333 D CB 0.715 41.544 40.800 0.048 0.000 0.947 333 D HN 0.191 nan 8.370 nan 0.000 0.509 334 L N 0.998 122.247 121.223 0.044 0.000 2.476 334 L HA 0.506 4.845 4.340 -0.001 0.000 0.269 334 L C -1.747 175.123 176.870 0.000 0.000 0.965 334 L CA -1.191 53.657 54.840 0.014 0.000 0.845 334 L CB 1.624 43.692 42.059 0.015 0.000 1.259 334 L HN -0.058 nan 8.230 nan 0.000 0.403 335 I N 5.018 125.566 120.570 -0.037 0.000 2.404 335 I HA 0.496 4.666 4.170 -0.001 0.000 0.293 335 I C 0.000 176.104 176.117 -0.022 0.000 0.992 335 I CA -0.632 60.634 61.300 -0.056 0.000 1.149 335 I CB 1.609 39.515 38.000 -0.158 0.000 1.315 335 I HN 0.467 nan 8.210 nan 0.000 0.446 336 R N 5.893 126.398 120.500 0.008 0.000 2.387 336 R HA 0.598 4.938 4.340 -0.001 0.000 0.314 336 R C -0.899 175.443 176.300 0.071 0.000 0.958 336 R CA -0.660 55.462 56.100 0.037 0.000 0.846 336 R CB 2.060 32.390 30.300 0.051 0.000 1.147 336 R HN 0.623 nan 8.270 nan 0.000 0.447 337 E N -0.131 120.093 120.200 0.039 0.000 2.433 337 E HA 0.436 4.786 4.350 -0.001 0.000 0.273 337 E C 0.103 176.673 176.600 -0.048 0.000 0.950 337 E CA -0.783 55.612 56.400 -0.008 0.000 0.796 337 E CB 2.161 31.838 29.700 -0.038 0.000 1.330 337 E HN 0.679 nan 8.360 nan 0.000 0.455 338 G N 0.991 109.694 108.800 -0.162 0.000 2.157 338 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 338 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 338 G C 0.068 174.902 174.900 -0.110 0.000 0.979 338 G CA 0.915 45.938 45.100 -0.130 0.000 0.650 338 G HN 0.744 nan 8.290 nan 0.000 0.529 339 H N 0.000 119.068 119.070 -0.004 0.000 2.539 339 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 339 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 339 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496