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 3hja_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAINGFGR IGRNVFKIAF ERGIDIVAIN DLTDPKTLAH LLKYDSTFGV DATA SEQUENCE YNKKVESRDG AIVVDGREIK IIAERDPKNL PWAKLGIDVV IESTGVFSSA DATA SEQUENCE TSDKGGYLDH VNHAGAKKVI LTVPAKDEIK TIVLGVNDHD INSDLKAVSN DATA SEQUENCE ASCTTNCLAP LAKVLHESFG IEQGLMTTVH AYTNDQRILD LPHSDLRRAR DATA SEQUENCE AAALSIIPTS TGAAKAVGLV LPELKGKLNG TSMRVPVPTG SIVDLTVQLK DATA SEQUENCE KKDVTKEEIN SVLRKASETP ELKGILGYTE DPIVSSDIKG NSHSSIVDGL DATA SEQUENCE ETMVLENGFA KILSWYDNEF GYSTRVVDLA QKLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 K N 2.950 123.312 120.400 -0.064 0.000 2.293 2 K HA 0.698 5.018 4.320 -0.000 0.000 0.267 2 K C -1.571 174.965 176.600 -0.106 0.000 1.010 2 K CA -0.775 55.471 56.287 -0.068 0.000 0.875 2 K CB 1.990 34.462 32.500 -0.046 0.000 1.106 2 K HN 0.711 nan 8.250 nan 0.000 0.450 3 L N 2.590 123.748 121.223 -0.108 0.000 2.309 3 L HA 0.582 4.922 4.340 -0.000 0.000 0.282 3 L C -0.911 175.851 176.870 -0.179 0.000 1.036 3 L CA -0.083 54.671 54.840 -0.142 0.000 0.806 3 L CB 1.513 43.513 42.059 -0.099 0.000 1.220 3 L HN 0.776 nan 8.230 nan 0.000 0.429 4 A N 5.567 128.191 122.820 -0.326 0.000 2.380 4 A HA 0.821 5.140 4.320 -0.000 0.000 0.315 4 A C -1.027 176.399 177.584 -0.263 0.000 1.101 4 A CA -0.559 51.238 52.037 -0.400 0.000 0.771 4 A CB 1.021 19.372 19.000 -1.082 0.000 1.287 4 A HN 0.638 nan 8.150 nan 0.000 0.436 5 I N 1.680 122.210 120.570 -0.066 0.000 2.410 5 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 5 I C -0.577 175.636 176.117 0.159 0.000 1.009 5 I CA -0.543 60.801 61.300 0.072 0.000 1.111 5 I CB 1.905 40.051 38.000 0.244 0.000 1.262 5 I HN 0.650 nan 8.210 nan 0.000 0.443 6 N N 4.760 123.557 118.700 0.162 0.000 2.457 6 N HA 0.575 5.315 4.740 -0.000 0.000 0.250 6 N C -0.186 175.500 175.510 0.293 0.000 0.982 6 N CA 0.229 53.459 53.050 0.299 0.000 0.941 6 N CB 1.166 39.880 38.487 0.377 0.000 1.120 6 N HN 0.844 nan 8.380 nan 0.000 0.505 7 G N 2.995 111.973 108.800 0.297 0.000 2.897 7 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.436 7 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.436 7 G C -0.704 174.376 174.900 0.300 0.000 1.079 7 G CA -0.794 44.467 45.100 0.267 0.000 1.090 7 G HN 0.494 nan 8.290 nan 0.000 0.480 8 F N 3.621 123.629 119.950 0.097 0.000 2.752 8 F HA 0.531 5.058 4.527 -0.000 0.000 0.332 8 F C 1.139 176.972 175.800 0.054 0.000 1.188 8 F CA -0.100 57.939 58.000 0.064 0.000 1.296 8 F CB -0.100 38.919 39.000 0.031 0.000 1.526 8 F HN 0.594 nan 8.300 nan 0.000 0.576 9 G N 1.270 110.088 108.800 0.030 0.000 2.849 9 G HA2 0.171 4.131 3.960 -0.000 0.000 0.174 9 G HA3 0.171 4.131 3.960 -0.000 0.000 0.174 9 G C 1.032 175.893 174.900 -0.065 0.000 1.370 9 G CA -0.399 44.696 45.100 -0.008 0.000 1.040 9 G HN 0.112 nan 8.290 nan 0.000 0.582 10 R N -0.661 119.842 120.500 0.005 0.000 2.083 10 R HA -0.051 4.289 4.340 -0.000 0.000 0.237 10 R C 2.392 178.720 176.300 0.046 0.000 1.137 10 R CA 0.887 57.008 56.100 0.035 0.000 0.951 10 R CB -0.903 29.444 30.300 0.079 0.000 0.851 10 R HN 0.392 nan 8.270 nan 0.000 0.434 11 I N -0.181 120.428 120.570 0.065 0.000 2.233 11 I HA -0.069 4.101 4.170 -0.000 0.000 0.243 11 I C 2.440 178.590 176.117 0.055 0.000 1.093 11 I CA 1.424 62.780 61.300 0.094 0.000 1.380 11 I CB -1.850 36.236 38.000 0.143 0.000 1.067 11 I HN 0.197 nan 8.210 nan 0.000 0.413 12 G N 1.113 109.940 108.800 0.046 0.000 2.469 12 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 12 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 12 G C 1.905 176.765 174.900 -0.066 0.000 1.150 12 G CA 0.538 45.682 45.100 0.074 0.000 0.763 12 G HN 0.337 nan 8.290 nan 0.000 0.561 13 R N -0.028 120.244 120.500 -0.380 0.000 2.093 13 R HA 0.030 4.370 4.340 -0.000 0.000 0.224 13 R C 2.388 178.588 176.300 -0.168 0.000 1.101 13 R CA 0.875 56.622 56.100 -0.589 0.000 0.979 13 R CB -0.312 29.524 30.300 -0.774 0.000 0.877 13 R HN 0.280 nan 8.270 nan 0.000 0.441 14 N N 0.599 119.253 118.700 -0.077 0.000 2.120 14 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 14 N C 1.930 177.418 175.510 -0.037 0.000 1.024 14 N CA 1.108 54.142 53.050 -0.028 0.000 0.852 14 N CB -0.141 38.353 38.487 0.011 0.000 1.003 14 N HN 0.001 nan 8.380 nan 0.000 0.424 15 V N 1.460 121.370 119.914 -0.007 0.000 2.332 15 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 15 V C 2.047 178.182 176.094 0.067 0.000 1.055 15 V CA 1.382 63.680 62.300 -0.002 0.000 1.038 15 V CB -0.709 31.133 31.823 0.032 0.000 0.651 15 V HN 0.187 nan 8.190 nan 0.000 0.450 16 F N 1.144 121.111 119.950 0.029 0.000 2.069 16 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 16 F C 2.445 178.311 175.800 0.109 0.000 1.113 16 F CA 2.101 60.175 58.000 0.124 0.000 1.214 16 F CB -0.213 38.945 39.000 0.263 0.000 0.978 16 F HN 0.001 nan 8.300 nan 0.000 0.474 17 K N 0.338 120.891 120.400 0.254 0.000 2.057 17 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 17 K C 2.046 178.719 176.600 0.120 0.000 1.049 17 K CA 2.059 58.454 56.287 0.180 0.000 0.931 17 K CB -0.395 32.133 32.500 0.047 0.000 0.714 17 K HN 0.359 nan 8.250 nan 0.000 0.440 18 I N 0.985 121.568 120.570 0.021 0.000 2.179 18 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 18 I C 2.516 178.605 176.117 -0.046 0.000 1.088 18 I CA 1.248 62.525 61.300 -0.039 0.000 1.357 18 I CB -0.341 37.550 38.000 -0.182 0.000 1.051 18 I HN 0.148 nan 8.210 nan 0.000 0.409 19 A N 0.333 123.106 122.820 -0.078 0.000 1.898 19 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 19 A C 2.270 179.783 177.584 -0.119 0.000 1.181 19 A CA 1.388 53.360 52.037 -0.108 0.000 0.620 19 A CB -1.027 17.901 19.000 -0.121 0.000 0.819 19 A HN 0.452 nan 8.150 nan 0.000 0.442 20 F N 0.728 120.484 119.950 -0.323 0.000 2.134 20 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 20 F C 2.173 177.893 175.800 -0.132 0.000 1.097 20 F CA 2.162 59.974 58.000 -0.312 0.000 1.264 20 F CB -0.062 38.655 39.000 -0.472 0.000 1.001 20 F HN 0.289 nan 8.300 nan 0.000 0.479 21 E N 0.541 120.826 120.200 0.140 0.000 2.204 21 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 21 E C 1.976 178.544 176.600 -0.054 0.000 0.990 21 E CA 1.199 57.649 56.400 0.083 0.000 0.821 21 E CB -0.196 29.582 29.700 0.129 0.000 0.750 21 E HN 0.379 nan 8.360 nan 0.000 0.477 22 R N -1.502 118.944 120.500 -0.089 0.000 2.310 22 R HA 0.163 4.503 4.340 -0.000 0.000 0.202 22 R C 1.100 177.311 176.300 -0.148 0.000 0.933 22 R CA 0.565 56.602 56.100 -0.104 0.000 1.054 22 R CB 0.289 30.533 30.300 -0.094 0.000 0.985 22 R HN 0.264 nan 8.270 nan 0.000 0.489 23 G N 1.434 110.095 108.800 -0.231 0.000 2.159 23 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 23 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 23 G C 0.257 175.024 174.900 -0.221 0.000 0.977 23 G CA -0.253 44.691 45.100 -0.259 0.000 0.652 23 G HN 0.235 nan 8.290 nan 0.000 0.531 24 I N 1.226 121.677 120.570 -0.198 0.000 2.710 24 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 24 I C 0.621 176.645 176.117 -0.155 0.000 1.181 24 I CA -0.050 61.158 61.300 -0.153 0.000 1.430 24 I CB 0.567 38.489 38.000 -0.131 0.000 1.367 24 I HN 0.105 nan 8.210 nan 0.000 0.577 25 D N 7.777 128.111 120.400 -0.109 0.000 2.402 25 D HA 0.209 4.848 4.640 -0.000 0.000 0.235 25 D C -0.314 175.957 176.300 -0.049 0.000 1.226 25 D CA -0.139 53.815 54.000 -0.076 0.000 0.918 25 D CB 0.173 40.940 40.800 -0.055 0.000 1.043 25 D HN 0.220 nan 8.370 nan 0.000 0.506 26 I N 4.710 125.268 120.570 -0.020 0.000 2.308 26 I HA 0.023 4.193 4.170 -0.000 0.000 0.293 26 I C 1.439 177.603 176.117 0.078 0.000 1.078 26 I CA -0.556 60.762 61.300 0.031 0.000 1.292 26 I CB 1.450 39.490 38.000 0.066 0.000 1.423 26 I HN 0.219 nan 8.210 nan 0.000 0.493 27 V N 5.680 125.618 119.914 0.040 0.000 2.446 27 V HA 0.154 4.274 4.120 -0.000 0.000 0.244 27 V C 0.964 177.117 176.094 0.098 0.000 1.039 27 V CA 1.240 63.577 62.300 0.061 0.000 1.045 27 V CB -0.217 31.631 31.823 0.042 0.000 0.681 27 V HN 0.830 nan 8.190 nan 0.000 0.459 28 A N -0.754 122.124 122.820 0.097 0.000 2.594 28 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 28 A C -1.406 176.249 177.584 0.118 0.000 1.071 28 A CA -0.439 51.686 52.037 0.146 0.000 0.685 28 A CB 1.561 20.742 19.000 0.302 0.000 1.285 28 A HN 0.142 nan 8.150 nan 0.000 0.405 29 I N 1.373 121.987 120.570 0.072 0.000 2.465 29 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 29 I C -0.466 175.708 176.117 0.095 0.000 1.014 29 I CA -0.611 60.691 61.300 0.003 0.000 1.093 29 I CB 2.310 40.080 38.000 -0.384 0.000 1.267 29 I HN 0.704 nan 8.210 nan 0.000 0.431 30 N N 4.597 123.422 118.700 0.207 0.000 2.362 30 N HA 0.450 5.190 4.740 -0.000 0.000 0.298 30 N C -1.392 174.228 175.510 0.183 0.000 1.048 30 N CA -0.221 52.949 53.050 0.200 0.000 0.858 30 N CB 1.784 40.443 38.487 0.286 0.000 1.218 30 N HN 0.663 nan 8.380 nan 0.000 0.488 31 D N 1.842 122.324 120.400 0.137 0.000 3.236 31 D HA 0.320 4.960 4.640 -0.000 0.000 0.325 31 D C -0.619 175.749 176.300 0.114 0.000 1.352 31 D CA -0.264 53.826 54.000 0.150 0.000 0.979 31 D CB 0.737 41.633 40.800 0.160 0.000 1.410 31 D HN 0.430 nan 8.370 nan 0.000 0.588 32 L N 0.871 122.154 121.223 0.101 0.000 3.110 32 L HA 0.284 4.624 4.340 -0.000 0.000 0.266 32 L C 0.571 177.476 176.870 0.059 0.000 1.257 32 L CA 0.060 54.945 54.840 0.075 0.000 1.038 32 L CB 1.134 43.236 42.059 0.070 0.000 1.395 32 L HN 0.191 nan 8.230 nan 0.000 0.566 33 T N -1.382 113.208 114.554 0.060 0.000 2.618 33 T HA 0.375 4.725 4.350 -0.000 0.000 0.286 33 T C -1.733 172.991 174.700 0.040 0.000 1.027 33 T CA -0.499 61.632 62.100 0.051 0.000 1.063 33 T CB 1.644 70.551 68.868 0.064 0.000 1.440 33 T HN 0.236 nan 8.240 nan 0.000 0.505 34 D N 0.199 120.622 120.400 0.037 0.000 2.332 34 D HA 0.448 5.088 4.640 -0.000 0.000 0.252 34 D C -2.038 174.278 176.300 0.027 0.000 1.050 34 D CA -2.040 51.976 54.000 0.027 0.000 0.970 34 D CB 0.257 41.070 40.800 0.023 0.000 1.141 34 D HN 0.147 nan 8.370 nan 0.000 0.485 35 P HA -0.135 nan 4.420 nan 0.000 0.216 35 P C 1.377 178.697 177.300 0.033 0.000 1.150 35 P CA 2.650 65.754 63.100 0.007 0.000 0.837 35 P CB -0.147 31.554 31.700 0.001 0.000 0.786 36 K N -0.415 120.010 120.400 0.041 0.000 2.063 36 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 36 K C 2.149 178.808 176.600 0.098 0.000 1.048 36 K CA 2.475 58.799 56.287 0.062 0.000 0.928 36 K CB -2.259 30.266 32.500 0.041 0.000 0.713 36 K HN 0.192 nan 8.250 nan 0.000 0.442 37 T N 1.299 115.904 114.554 0.085 0.000 2.777 37 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 37 T C 2.052 176.850 174.700 0.164 0.000 1.040 37 T CA 1.350 63.520 62.100 0.117 0.000 1.141 37 T CB -0.241 68.677 68.868 0.084 0.000 0.868 37 T HN 0.360 nan 8.240 nan 0.000 0.444 38 L N 0.746 122.051 121.223 0.137 0.000 2.093 38 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 38 L C 3.095 180.072 176.870 0.178 0.000 1.085 38 L CA 1.090 56.045 54.840 0.192 0.000 0.755 38 L CB -0.749 41.363 42.059 0.087 0.000 0.904 38 L HN 0.236 nan 8.230 nan 0.000 0.435 39 A N -0.324 122.560 122.820 0.108 0.000 1.902 39 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 39 A C 2.126 179.781 177.584 0.118 0.000 1.181 39 A CA 2.019 54.107 52.037 0.085 0.000 0.623 39 A CB -0.848 18.194 19.000 0.071 0.000 0.818 39 A HN 0.501 nan 8.150 nan 0.000 0.443 40 H N -0.191 118.937 119.070 0.098 0.000 2.321 40 H HA 0.003 4.559 4.556 -0.000 0.000 0.300 40 H C 1.758 177.182 175.328 0.160 0.000 1.087 40 H CA 1.951 58.094 56.048 0.159 0.000 1.319 40 H CB -0.233 29.620 29.762 0.152 0.000 1.379 40 H HN 0.359 nan 8.280 nan 0.000 0.501 41 L N -0.552 120.751 121.223 0.134 0.000 2.083 41 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 41 L C 2.364 179.195 176.870 -0.065 0.000 1.083 41 L CA 0.728 55.595 54.840 0.045 0.000 0.752 41 L CB -0.335 41.771 42.059 0.079 0.000 0.899 41 L HN 0.306 nan 8.230 nan 0.000 0.433 42 L N 0.295 121.479 121.223 -0.064 0.000 2.027 42 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 42 L C 2.547 179.306 176.870 -0.185 0.000 1.074 42 L CA 1.795 56.526 54.840 -0.181 0.000 0.745 42 L CB -0.419 41.570 42.059 -0.117 0.000 0.898 42 L HN 0.061 nan 8.230 nan 0.000 0.433 43 K N -0.893 119.415 120.400 -0.152 0.000 2.057 43 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 43 K C -0.339 175.974 176.600 -0.478 0.000 1.050 43 K CA 1.344 57.454 56.287 -0.295 0.000 0.935 43 K CB -0.210 32.015 32.500 -0.458 0.000 0.715 43 K HN 0.319 nan 8.250 nan 0.000 0.439 44 Y N 1.021 121.217 120.300 -0.174 0.000 2.388 44 Y HA 0.296 4.846 4.550 -0.000 0.000 0.328 44 Y C -0.872 174.962 175.900 -0.109 0.000 0.963 44 Y CA -1.501 56.504 58.100 -0.158 0.000 1.240 44 Y CB 1.207 39.496 38.460 -0.285 0.000 1.118 44 Y HN -0.028 nan 8.280 nan 0.000 0.484 45 D N 1.552 121.997 120.400 0.075 0.000 2.381 45 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 45 D C 0.313 176.634 176.300 0.035 0.000 1.068 45 D CA -0.022 54.007 54.000 0.049 0.000 0.832 45 D CB 1.778 42.623 40.800 0.075 0.000 1.101 45 D HN 0.507 nan 8.370 nan 0.000 0.515 46 S N 1.830 117.533 115.700 0.006 0.000 2.399 46 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 46 S C 1.749 176.287 174.600 -0.103 0.000 1.022 46 S CA 1.137 59.322 58.200 -0.024 0.000 0.983 46 S CB 0.219 63.410 63.200 -0.015 0.000 0.803 46 S HN 0.572 nan 8.310 nan 0.000 0.480 47 T N 0.757 115.191 114.554 -0.200 0.000 2.939 47 T HA 0.162 4.512 4.350 -0.000 0.000 0.254 47 T C 0.946 175.287 174.700 -0.599 0.000 1.041 47 T CA 0.794 62.605 62.100 -0.482 0.000 1.142 47 T CB -0.181 68.246 68.868 -0.735 0.000 0.874 47 T HN 0.379 nan 8.240 nan 0.000 0.452 48 F N 0.820 120.740 119.950 -0.049 0.000 2.704 48 F HA 0.512 5.039 4.527 -0.000 0.000 0.304 48 F C 1.585 177.357 175.800 -0.046 0.000 1.094 48 F CA -0.032 57.924 58.000 -0.074 0.000 1.275 48 F CB 0.151 39.092 39.000 -0.097 0.000 1.073 48 F HN 0.363 nan 8.300 nan 0.000 0.586 49 G N 0.247 109.110 108.800 0.104 0.000 2.526 49 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.250 49 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.250 49 G C -1.151 173.806 174.900 0.095 0.000 1.289 49 G CA -0.869 44.283 45.100 0.087 0.000 0.947 49 G HN -0.042 nan 8.290 nan 0.000 0.517 50 V N 0.981 120.946 119.914 0.084 0.000 2.530 50 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 50 V C 0.461 176.594 176.094 0.064 0.000 1.048 50 V CA -0.462 61.859 62.300 0.035 0.000 0.997 50 V CB 1.199 33.047 31.823 0.041 0.000 0.987 50 V HN 0.737 nan 8.190 nan 0.000 0.477 51 Y N 6.398 126.610 120.300 -0.147 0.000 2.569 51 Y HA 0.108 4.657 4.550 -0.000 0.000 0.332 51 Y C 1.333 177.175 175.900 -0.098 0.000 1.120 51 Y CA -1.516 56.521 58.100 -0.105 0.000 1.416 51 Y CB 0.361 38.743 38.460 -0.130 0.000 1.210 51 Y HN 0.829 nan 8.280 nan 0.000 0.528 52 N N 4.665 123.285 118.700 -0.132 0.000 2.652 52 N HA 0.041 4.781 4.740 -0.000 0.000 0.259 52 N C -0.991 174.329 175.510 -0.316 0.000 1.240 52 N CA 0.130 53.075 53.050 -0.175 0.000 0.951 52 N CB -0.332 38.109 38.487 -0.077 0.000 1.281 52 N HN 0.495 nan 8.380 nan 0.000 0.507 53 K N -0.334 119.767 120.400 -0.498 0.000 2.477 53 K HA 0.266 4.586 4.320 -0.000 0.000 0.255 53 K C -0.835 175.602 176.600 -0.272 0.000 0.952 53 K CA -1.045 54.978 56.287 -0.440 0.000 0.826 53 K CB 1.979 34.047 32.500 -0.720 0.000 1.331 53 K HN -0.086 nan 8.250 nan 0.000 0.437 54 K N 1.657 121.965 120.400 -0.154 0.000 2.402 54 K HA 0.131 4.451 4.320 -0.000 0.000 0.285 54 K C -1.115 175.445 176.600 -0.067 0.000 1.054 54 K CA -0.025 56.213 56.287 -0.081 0.000 1.001 54 K CB 0.373 32.852 32.500 -0.035 0.000 0.946 54 K HN 0.292 nan 8.250 nan 0.000 0.473 55 V N 5.053 124.941 119.914 -0.044 0.000 2.409 55 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 55 V C -0.336 175.767 176.094 0.014 0.000 1.020 55 V CA -0.754 61.541 62.300 -0.007 0.000 0.848 55 V CB 1.267 33.095 31.823 0.008 0.000 0.990 55 V HN 0.861 nan 8.190 nan 0.000 0.430 56 E N 2.996 123.210 120.200 0.024 0.000 2.277 56 E HA 0.718 5.068 4.350 -0.000 0.000 0.266 56 E C -0.749 175.870 176.600 0.033 0.000 0.901 56 E CA -0.454 55.965 56.400 0.033 0.000 0.782 56 E CB 2.259 31.978 29.700 0.032 0.000 1.228 56 E HN 0.768 nan 8.360 nan 0.000 0.424 57 S N 3.242 118.964 115.700 0.037 0.000 2.568 57 S HA 0.810 5.280 4.470 -0.000 0.000 0.302 57 S C -0.364 174.252 174.600 0.028 0.000 1.082 57 S CA -0.893 57.325 58.200 0.030 0.000 1.009 57 S CB 1.865 65.087 63.200 0.037 0.000 1.069 57 S HN 0.678 nan 8.310 nan 0.000 0.500 58 R N -0.112 120.401 120.500 0.022 0.000 2.870 58 R HA 0.533 4.873 4.340 -0.000 0.000 0.262 58 R C -1.891 174.419 176.300 0.017 0.000 1.112 58 R CA -1.091 55.022 56.100 0.021 0.000 0.976 58 R CB -0.151 30.163 30.300 0.023 0.000 1.261 58 R HN 0.420 nan 8.270 nan 0.000 0.453 59 D N 0.727 121.137 120.400 0.016 0.000 2.472 59 D HA 0.161 4.801 4.640 -0.000 0.000 0.248 59 D C 1.071 177.379 176.300 0.014 0.000 1.174 59 D CA 2.016 56.024 54.000 0.014 0.000 0.883 59 D CB 0.582 41.390 40.800 0.013 0.000 1.149 59 D HN 0.823 nan 8.370 nan 0.000 0.488 60 G N 1.154 109.960 108.800 0.011 0.000 2.187 60 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.261 60 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.261 60 G C 0.297 175.204 174.900 0.011 0.000 1.000 60 G CA 0.586 45.692 45.100 0.010 0.000 0.718 60 G HN 0.981 nan 8.290 nan 0.000 0.519 61 A N -1.138 121.686 122.820 0.007 0.000 2.608 61 A HA 0.828 5.147 4.320 -0.000 0.000 0.292 61 A C -0.396 177.187 177.584 -0.002 0.000 1.066 61 A CA -0.250 51.791 52.037 0.007 0.000 0.676 61 A CB 1.006 20.021 19.000 0.025 0.000 1.277 61 A HN 1.736 nan 8.150 nan 0.000 0.413 62 I N -1.512 119.051 120.570 -0.011 0.000 2.910 62 I HA 0.936 5.106 4.170 -0.000 0.000 0.310 62 I C -1.186 174.952 176.117 0.035 0.000 1.043 62 I CA -1.263 60.033 61.300 -0.007 0.000 1.053 62 I CB 2.181 40.143 38.000 -0.063 0.000 1.242 62 I HN 0.322 nan 8.210 nan 0.000 0.452 63 V N 4.100 124.041 119.914 0.045 0.000 2.525 63 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 63 V C -0.378 175.760 176.094 0.073 0.000 1.034 63 V CA -0.581 61.765 62.300 0.077 0.000 0.863 63 V CB 1.652 33.513 31.823 0.063 0.000 0.999 63 V HN 0.577 nan 8.190 nan 0.000 0.423 64 V N 3.185 123.170 119.914 0.118 0.000 2.407 64 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 64 V C -0.037 176.133 176.094 0.126 0.000 1.018 64 V CA -0.559 61.764 62.300 0.039 0.000 0.842 64 V CB 1.280 33.052 31.823 -0.086 0.000 0.996 64 V HN 0.970 nan 8.190 nan 0.000 0.426 65 D N 4.674 125.111 120.400 0.062 0.000 2.704 65 D HA -0.191 4.449 4.640 -0.000 0.000 0.232 65 D C 1.403 177.790 176.300 0.145 0.000 1.183 65 D CA 1.909 55.975 54.000 0.109 0.000 0.647 65 D CB -0.916 39.982 40.800 0.163 0.000 1.013 65 D HN 1.368 nan 8.370 nan 0.000 0.415 66 G N -0.292 108.573 108.800 0.108 0.000 2.184 66 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 66 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 66 G C 0.400 175.373 174.900 0.121 0.000 0.975 66 G CA 0.430 45.588 45.100 0.095 0.000 0.642 66 G HN 0.536 nan 8.290 nan 0.000 0.536 67 R N 0.904 121.520 120.500 0.194 0.000 2.229 67 R HA 0.416 4.756 4.340 -0.000 0.000 0.328 67 R C -0.002 176.418 176.300 0.201 0.000 1.009 67 R CA -0.503 55.726 56.100 0.214 0.000 0.864 67 R CB 1.225 31.733 30.300 0.347 0.000 1.085 67 R HN 0.473 nan 8.270 nan 0.000 0.453 68 E N 3.499 123.783 120.200 0.140 0.000 2.259 68 E HA 0.203 4.553 4.350 -0.000 0.000 0.281 68 E C -0.906 175.773 176.600 0.132 0.000 1.027 68 E CA -0.509 55.960 56.400 0.115 0.000 0.838 68 E CB 0.724 30.471 29.700 0.079 0.000 1.066 68 E HN 0.347 nan 8.360 nan 0.000 0.401 69 I N 4.362 125.006 120.570 0.124 0.000 2.466 69 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 69 I C -0.083 176.070 176.117 0.061 0.000 1.026 69 I CA -0.588 60.786 61.300 0.123 0.000 1.078 69 I CB 1.748 39.864 38.000 0.193 0.000 1.249 69 I HN 0.393 nan 8.210 nan 0.000 0.429 70 K N 5.916 126.356 120.400 0.068 0.000 2.382 70 K HA 0.367 4.687 4.320 -0.000 0.000 0.275 70 K C -0.810 175.807 176.600 0.028 0.000 1.009 70 K CA -0.225 56.094 56.287 0.054 0.000 0.970 70 K CB 0.609 33.158 32.500 0.081 0.000 0.934 70 K HN 0.427 nan 8.250 nan 0.000 0.479 71 I N 6.123 126.697 120.570 0.007 0.000 2.378 71 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 71 I C 0.068 176.192 176.117 0.012 0.000 0.992 71 I CA -0.671 60.618 61.300 -0.017 0.000 1.154 71 I CB 1.168 39.141 38.000 -0.045 0.000 1.315 71 I HN 0.578 nan 8.210 nan 0.000 0.448 72 I N 4.390 124.977 120.570 0.028 0.000 2.693 72 I HA 0.645 4.815 4.170 -0.000 0.000 0.303 72 I C 0.179 176.312 176.117 0.027 0.000 1.025 72 I CA -0.752 60.561 61.300 0.022 0.000 1.086 72 I CB 2.278 40.285 38.000 0.012 0.000 1.268 72 I HN 0.638 nan 8.210 nan 0.000 0.440 73 A N 3.704 126.533 122.820 0.016 0.000 3.105 73 A HA 0.562 4.882 4.320 -0.000 0.000 0.336 73 A C -0.663 176.933 177.584 0.019 0.000 1.042 73 A CA -0.255 51.800 52.037 0.029 0.000 0.851 73 A CB 0.062 19.078 19.000 0.027 0.000 1.068 73 A HN 0.621 nan 8.150 nan 0.000 0.477 74 E N 0.690 120.902 120.200 0.020 0.000 2.155 74 E HA 0.400 4.749 4.350 -0.000 0.000 0.264 74 E C 0.817 177.445 176.600 0.047 0.000 0.886 74 E CA -0.573 55.826 56.400 -0.001 0.000 0.752 74 E CB 0.985 30.643 29.700 -0.070 0.000 1.133 74 E HN 0.459 nan 8.360 nan 0.000 0.414 75 R N 3.023 123.559 120.500 0.060 0.000 2.090 75 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 75 R C -0.165 176.235 176.300 0.166 0.000 1.110 75 R CA 0.855 57.031 56.100 0.126 0.000 0.973 75 R CB 0.294 30.650 30.300 0.094 0.000 0.869 75 R HN 0.454 nan 8.270 nan 0.000 0.440 76 D N 0.324 120.748 120.400 0.040 0.000 2.359 76 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 76 D C -1.746 174.444 176.300 -0.183 0.000 1.118 76 D CA -2.504 51.467 54.000 -0.048 0.000 0.844 76 D CB 1.879 42.640 40.800 -0.064 0.000 1.059 76 D HN 0.039 nan 8.370 nan 0.000 0.493 77 P HA -0.168 nan 4.420 nan 0.000 0.222 77 P C 1.097 178.187 177.300 -0.351 0.000 1.147 77 P CA 0.957 63.801 63.100 -0.426 0.000 0.790 77 P CB 0.103 31.287 31.700 -0.860 0.000 0.780 78 K N -0.299 119.918 120.400 -0.306 0.000 2.281 78 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 78 K C 1.294 177.778 176.600 -0.194 0.000 1.046 78 K CA 1.247 57.396 56.287 -0.229 0.000 0.938 78 K CB -0.756 31.518 32.500 -0.377 0.000 0.737 78 K HN 0.003 nan 8.250 nan 0.000 0.458 79 N N 0.804 119.376 118.700 -0.214 0.000 2.398 79 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 79 N C 0.013 175.364 175.510 -0.265 0.000 1.122 79 N CA 0.206 53.141 53.050 -0.192 0.000 0.866 79 N CB 0.059 38.455 38.487 -0.152 0.000 0.970 79 N HN 0.186 nan 8.380 nan 0.000 0.462 80 L N 2.344 123.323 121.223 -0.408 0.000 2.426 80 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 80 L C -1.503 174.961 176.870 -0.677 0.000 1.169 80 L CA -1.207 53.184 54.840 -0.748 0.000 0.836 80 L CB 0.571 41.824 42.059 -1.343 0.000 1.112 80 L HN -0.109 nan 8.230 nan 0.000 0.465 81 P HA 0.026 nan 4.420 nan 0.000 0.220 81 P C 0.416 177.743 177.300 0.044 0.000 1.793 81 P CA -0.027 62.955 63.100 -0.196 0.000 0.917 81 P CB -0.227 31.409 31.700 -0.106 0.000 1.755 82 W N 0.744 122.074 121.300 0.049 0.000 2.388 82 W HA -0.087 4.573 4.660 -0.000 0.000 0.294 82 W C 2.372 178.911 176.519 0.034 0.000 1.212 82 W CA 0.375 57.749 57.345 0.048 0.000 1.271 82 W CB -0.690 28.811 29.460 0.068 0.000 1.126 82 W HN 0.114 nan 8.180 nan 0.000 0.535 83 A N 1.003 123.972 122.820 0.249 0.000 1.877 83 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 83 A C 1.911 179.563 177.584 0.114 0.000 1.186 83 A CA 2.048 54.173 52.037 0.146 0.000 0.620 83 A CB -0.948 18.111 19.000 0.097 0.000 0.822 83 A HN 0.299 nan 8.150 nan 0.000 0.443 84 K N -0.379 120.082 120.400 0.101 0.000 2.103 84 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 84 K C 1.557 178.213 176.600 0.095 0.000 1.048 84 K CA 1.461 57.794 56.287 0.078 0.000 0.930 84 K CB -0.276 32.257 32.500 0.054 0.000 0.716 84 K HN 0.484 nan 8.250 nan 0.000 0.444 85 L N -0.292 121.019 121.223 0.146 0.000 2.554 85 L HA 0.121 4.460 4.340 -0.000 0.000 0.226 85 L C 1.004 177.938 176.870 0.107 0.000 1.137 85 L CA 0.455 55.383 54.840 0.146 0.000 0.863 85 L CB 0.071 42.269 42.059 0.231 0.000 0.985 85 L HN 0.579 nan 8.230 nan 0.000 0.451 86 G N 0.906 109.766 108.800 0.100 0.000 2.176 86 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 86 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 86 G C 0.230 175.150 174.900 0.033 0.000 1.024 86 G CA -0.387 44.749 45.100 0.059 0.000 0.755 86 G HN 0.147 nan 8.290 nan 0.000 0.507 87 I N 1.119 121.714 120.570 0.042 0.000 2.668 87 I HA 0.103 4.272 4.170 -0.000 0.000 0.285 87 I C 1.088 177.162 176.117 -0.071 0.000 1.168 87 I CA -0.105 61.156 61.300 -0.066 0.000 1.424 87 I CB 0.562 38.430 38.000 -0.221 0.000 1.377 87 I HN 0.096 nan 8.210 nan 0.000 0.560 88 D N 5.123 125.469 120.400 -0.090 0.000 2.197 88 D HA 0.036 4.676 4.640 -0.000 0.000 0.212 88 D C 0.299 176.537 176.300 -0.104 0.000 0.963 88 D CA 1.266 55.221 54.000 -0.075 0.000 0.864 88 D CB 0.638 41.400 40.800 -0.064 0.000 1.009 88 D HN 0.247 nan 8.370 nan 0.000 0.479 89 V N 1.751 121.574 119.914 -0.153 0.000 2.525 89 V HA 0.244 4.364 4.120 -0.000 0.000 0.299 89 V C -0.206 175.724 176.094 -0.274 0.000 1.034 89 V CA -0.773 61.426 62.300 -0.169 0.000 0.863 89 V CB 2.625 34.371 31.823 -0.127 0.000 0.999 89 V HN -0.230 nan 8.190 nan 0.000 0.423 90 V N 5.747 125.465 119.914 -0.326 0.000 2.407 90 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 90 V C -0.004 175.919 176.094 -0.286 0.000 1.037 90 V CA -0.562 61.460 62.300 -0.464 0.000 0.900 90 V CB 1.676 33.086 31.823 -0.687 0.000 0.983 90 V HN 0.576 nan 8.190 nan 0.000 0.459 91 I N 4.178 124.619 120.570 -0.216 0.000 2.312 91 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 91 I C 0.369 176.456 176.117 -0.049 0.000 1.031 91 I CA -0.395 60.851 61.300 -0.090 0.000 1.293 91 I CB 1.020 39.007 38.000 -0.022 0.000 1.403 91 I HN 0.658 nan 8.210 nan 0.000 0.484 92 E N 5.341 125.545 120.200 0.006 0.000 1.986 92 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 92 E C 0.058 176.773 176.600 0.191 0.000 1.023 92 E CA -0.281 56.203 56.400 0.139 0.000 0.834 92 E CB 0.323 30.171 29.700 0.247 0.000 1.111 92 E HN 0.493 nan 8.360 nan 0.000 0.417 93 S N 1.231 117.050 115.700 0.198 0.000 2.711 93 S HA 0.035 4.505 4.470 -0.000 0.000 0.247 93 S C 1.101 175.808 174.600 0.178 0.000 1.079 93 S CA 0.034 58.341 58.200 0.177 0.000 1.050 93 S CB -0.080 63.214 63.200 0.157 0.000 0.885 93 S HN 0.403 nan 8.310 nan 0.000 0.498 94 T N -2.209 112.474 114.554 0.215 0.000 3.043 94 T HA 0.362 4.712 4.350 -0.000 0.000 0.263 94 T C 1.898 176.636 174.700 0.064 0.000 1.094 94 T CA 1.082 63.278 62.100 0.160 0.000 1.127 94 T CB -0.620 68.366 68.868 0.195 0.000 0.905 94 T HN 1.258 nan 8.240 nan 0.000 0.490 95 G N 0.767 109.611 108.800 0.073 0.000 2.245 95 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 95 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 95 G C 0.937 175.811 174.900 -0.043 0.000 0.985 95 G CA 0.766 45.882 45.100 0.026 0.000 0.625 95 G HN 1.541 nan 8.290 nan 0.000 0.536 96 V N -3.443 116.365 119.914 -0.178 0.000 3.528 96 V HA 0.713 4.832 4.120 -0.000 0.000 0.294 96 V C 0.762 176.557 176.094 -0.499 0.000 1.404 96 V CA 0.248 62.318 62.300 -0.384 0.000 1.065 96 V CB -0.332 31.154 31.823 -0.561 0.000 0.904 96 V HN 0.315 nan 8.190 nan 0.000 0.435 97 F N 1.583 121.620 119.950 0.144 0.000 2.831 97 F HA 0.454 4.981 4.527 -0.000 0.000 0.355 97 F C 1.662 177.632 175.800 0.283 0.000 1.341 97 F CA -0.176 57.930 58.000 0.176 0.000 1.201 97 F CB 0.566 39.684 39.000 0.196 0.000 1.058 97 F HN 0.194 nan 8.300 nan 0.000 0.514 98 S N -2.195 113.705 115.700 0.332 0.000 2.603 98 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 98 S C 0.734 175.586 174.600 0.421 0.000 0.967 98 S CA -0.077 58.330 58.200 0.345 0.000 0.920 98 S CB -0.097 63.212 63.200 0.182 0.000 0.773 98 S HN 0.098 nan 8.310 nan 0.000 0.529 99 S N 0.578 116.469 115.700 0.319 0.000 2.638 99 S HA 0.749 5.219 4.470 -0.000 0.000 0.298 99 S C 1.315 175.758 174.600 -0.262 0.000 1.111 99 S CA -0.310 57.986 58.200 0.161 0.000 1.027 99 S CB 1.512 64.758 63.200 0.077 0.000 1.064 99 S HN 0.442 nan 8.310 nan 0.000 0.525 100 A N 1.780 124.281 122.820 -0.532 0.000 1.908 100 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 100 A C 1.165 178.441 177.584 -0.513 0.000 1.181 100 A CA 1.848 53.278 52.037 -1.012 0.000 0.627 100 A CB -0.658 18.085 19.000 -0.429 0.000 0.818 100 A HN 0.922 nan 8.150 nan 0.000 0.445 101 T N -4.661 109.754 114.554 -0.232 0.000 2.792 101 T HA 0.604 4.954 4.350 -0.000 0.000 0.303 101 T C -0.607 174.071 174.700 -0.037 0.000 1.310 101 T CA 0.143 62.176 62.100 -0.111 0.000 1.007 101 T CB 1.434 70.260 68.868 -0.070 0.000 1.335 101 T HN 1.493 nan 8.240 nan 0.000 0.504 102 S N -0.421 115.275 115.700 -0.008 0.000 2.656 102 S HA 0.391 4.861 4.470 -0.000 0.000 0.265 102 S C -0.568 174.038 174.600 0.010 0.000 1.132 102 S CA -0.010 58.199 58.200 0.015 0.000 0.819 102 S CB 0.614 63.841 63.200 0.045 0.000 1.119 102 S HN 0.997 nan 8.310 nan 0.000 0.476 103 D N -0.077 120.331 120.400 0.012 0.000 2.378 103 D HA 0.067 4.707 4.640 -0.000 0.000 0.227 103 D C 0.660 176.969 176.300 0.015 0.000 1.012 103 D CA 0.578 54.580 54.000 0.004 0.000 0.905 103 D CB -0.263 40.538 40.800 0.002 0.000 0.895 103 D HN 0.612 nan 8.370 nan 0.000 0.532 104 K N -0.189 120.241 120.400 0.049 0.000 2.506 104 K HA 0.463 4.783 4.320 -0.000 0.000 0.204 104 K C 0.428 177.132 176.600 0.172 0.000 1.045 104 K CA 0.062 56.406 56.287 0.095 0.000 1.074 104 K CB 1.447 34.012 32.500 0.107 0.000 0.842 104 K HN 0.214 nan 8.250 nan 0.000 0.514 105 G N 0.139 108.981 108.800 0.069 0.000 2.661 105 G HA2 0.126 4.086 3.960 -0.000 0.000 0.685 105 G HA3 0.126 4.086 3.960 -0.000 0.000 0.685 105 G C -0.320 174.606 174.900 0.045 0.000 1.298 105 G CA -0.786 44.291 45.100 -0.038 0.000 0.855 105 G HN 0.410 nan 8.290 nan 0.000 0.560 106 G N -2.423 106.279 108.800 -0.163 0.000 2.550 106 G HA2 0.692 4.652 3.960 -0.000 0.000 0.293 106 G HA3 0.692 4.652 3.960 -0.000 0.000 0.293 106 G C 0.468 175.259 174.900 -0.182 0.000 1.402 106 G CA 0.324 45.385 45.100 -0.065 0.000 0.784 106 G HN 1.974 nan 8.290 nan 0.000 0.482 107 Y N -0.679 119.681 120.300 0.099 0.000 2.333 107 Y HA 0.107 4.657 4.550 -0.000 0.000 0.290 107 Y C 2.162 178.132 175.900 0.116 0.000 1.144 107 Y CA 1.116 59.313 58.100 0.161 0.000 1.228 107 Y CB -0.519 38.079 38.460 0.230 0.000 0.985 107 Y HN 0.205 nan 8.280 nan 0.000 0.542 108 L N 0.440 121.594 121.223 -0.114 0.000 2.376 108 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 108 L C 1.651 178.523 176.870 0.003 0.000 1.133 108 L CA 0.891 55.736 54.840 0.008 0.000 0.816 108 L CB -0.532 41.476 42.059 -0.084 0.000 0.933 108 L HN 0.212 nan 8.230 nan 0.000 0.449 109 D N -0.489 119.870 120.400 -0.068 0.000 2.158 109 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 109 D C 2.040 178.348 176.300 0.012 0.000 0.995 109 D CA 1.188 55.183 54.000 -0.007 0.000 0.846 109 D CB -0.150 40.518 40.800 -0.220 0.000 0.941 109 D HN 0.378 nan 8.370 nan 0.000 0.456 110 H N -0.124 119.037 119.070 0.151 0.000 2.352 110 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 110 H C 2.157 177.633 175.328 0.247 0.000 1.097 110 H CA 1.610 57.834 56.048 0.294 0.000 1.311 110 H CB -0.191 29.742 29.762 0.285 0.000 1.377 110 H HN 0.200 nan 8.280 nan 0.000 0.504 111 V N -1.923 118.140 119.914 0.247 0.000 3.660 111 V HA 0.157 4.277 4.120 -0.000 0.000 0.276 111 V C 1.290 177.410 176.094 0.043 0.000 1.317 111 V CA 0.169 62.555 62.300 0.143 0.000 1.097 111 V CB 0.308 32.201 31.823 0.116 0.000 0.863 111 V HN 0.111 nan 8.190 nan 0.000 0.438 112 N N 1.167 119.847 118.700 -0.034 0.000 2.400 112 N HA 0.114 4.854 4.740 -0.000 0.000 0.228 112 N C 1.788 177.162 175.510 -0.228 0.000 1.023 112 N CA 1.576 54.492 53.050 -0.224 0.000 1.150 112 N CB -0.586 37.633 38.487 -0.447 0.000 1.452 112 N HN 0.541 nan 8.380 nan 0.000 0.605 113 H N 0.663 119.728 119.070 -0.007 0.000 2.363 113 H HA 0.162 4.718 4.556 -0.000 0.000 0.301 113 H C 1.652 176.973 175.328 -0.012 0.000 1.074 113 H CA 1.318 57.352 56.048 -0.022 0.000 1.354 113 H CB -0.207 29.520 29.762 -0.058 0.000 1.397 113 H HN 0.247 nan 8.280 nan 0.000 0.516 114 A N 0.642 123.541 122.820 0.131 0.000 2.015 114 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 114 A C 2.188 179.879 177.584 0.178 0.000 1.163 114 A CA 1.443 53.526 52.037 0.078 0.000 0.646 114 A CB -0.618 18.398 19.000 0.027 0.000 0.806 114 A HN 0.600 nan 8.150 nan 0.000 0.448 115 G N -2.177 106.737 108.800 0.191 0.000 2.132 115 G HA2 0.138 4.098 3.960 -0.000 0.000 0.228 115 G HA3 0.138 4.098 3.960 -0.000 0.000 0.228 115 G C 0.374 175.394 174.900 0.200 0.000 1.000 115 G CA 0.394 45.590 45.100 0.159 0.000 0.693 115 G HN 1.537 nan 8.290 nan 0.000 0.515 116 A N -0.348 122.637 122.820 0.275 0.000 2.366 116 A HA 0.681 5.000 4.320 -0.000 0.000 0.249 116 A C 1.549 179.178 177.584 0.074 0.000 1.084 116 A CA 0.761 52.881 52.037 0.139 0.000 0.794 116 A CB 0.463 19.471 19.000 0.013 0.000 1.034 116 A HN 0.141 nan 8.150 nan 0.000 0.491 117 K N 0.332 120.744 120.400 0.021 0.000 2.103 117 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 117 K C 0.152 176.759 176.600 0.012 0.000 1.052 117 K CA 1.490 57.785 56.287 0.013 0.000 0.945 117 K CB -0.215 32.282 32.500 -0.005 0.000 0.722 117 K HN 0.722 nan 8.250 nan 0.000 0.443 118 K N -0.657 119.737 120.400 -0.009 0.000 2.556 118 K HA 0.433 4.753 4.320 -0.000 0.000 0.274 118 K C -1.571 175.016 176.600 -0.022 0.000 0.966 118 K CA -0.711 55.573 56.287 -0.005 0.000 0.865 118 K CB 2.943 35.428 32.500 -0.025 0.000 1.444 118 K HN -0.195 nan 8.250 nan 0.000 0.433 119 V N 2.906 122.826 119.914 0.009 0.000 2.638 119 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 119 V C -1.477 174.606 176.094 -0.019 0.000 1.052 119 V CA -0.719 61.580 62.300 -0.002 0.000 0.885 119 V CB 1.473 33.372 31.823 0.127 0.000 0.999 119 V HN 0.638 nan 8.190 nan 0.000 0.424 120 I N 7.061 127.600 120.570 -0.051 0.000 2.312 120 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 120 I C -0.482 175.620 176.117 -0.025 0.000 1.008 120 I CA -0.619 60.651 61.300 -0.051 0.000 1.226 120 I CB 1.615 39.577 38.000 -0.063 0.000 1.371 120 I HN 0.474 nan 8.210 nan 0.000 0.468 121 L N 7.262 128.452 121.223 -0.055 0.000 2.281 121 L HA 0.248 4.588 4.340 -0.000 0.000 0.285 121 L C 1.151 178.049 176.870 0.047 0.000 1.074 121 L CA 0.280 55.100 54.840 -0.032 0.000 0.817 121 L CB 1.120 43.039 42.059 -0.234 0.000 1.168 121 L HN 0.696 nan 8.230 nan 0.000 0.434 122 T N 2.414 117.043 114.554 0.125 0.000 3.418 122 T HA 0.413 4.763 4.350 -0.000 0.000 0.239 122 T C -0.015 174.807 174.700 0.203 0.000 0.905 122 T CA -0.046 62.206 62.100 0.254 0.000 0.929 122 T CB -0.650 68.392 68.868 0.292 0.000 1.121 122 T HN 0.433 nan 8.240 nan 0.000 0.608 123 V N 0.351 120.343 119.914 0.130 0.000 3.177 123 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 123 V C -2.833 173.290 176.094 0.048 0.000 1.465 123 V CA -2.196 60.139 62.300 0.059 0.000 1.020 123 V CB 2.651 34.501 31.823 0.045 0.000 1.152 123 V HN 0.122 nan 8.190 nan 0.000 0.448 124 P HA 0.264 nan 4.420 nan 0.000 0.266 124 P C -0.533 176.787 177.300 0.032 0.000 1.195 124 P CA 0.297 63.415 63.100 0.030 0.000 0.768 124 P CB 0.587 32.307 31.700 0.032 0.000 0.838 125 A N 2.716 125.548 122.820 0.019 0.000 2.425 125 A HA 0.407 4.727 4.320 -0.000 0.000 0.249 125 A C 1.708 179.358 177.584 0.110 0.000 1.084 125 A CA 0.259 52.343 52.037 0.079 0.000 0.781 125 A CB -0.185 18.863 19.000 0.081 0.000 1.019 125 A HN 0.539 nan 8.150 nan 0.000 0.490 126 K N 1.412 121.901 120.400 0.147 0.000 2.148 126 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 126 K C 0.496 177.159 176.600 0.105 0.000 1.050 126 K CA 2.057 58.410 56.287 0.110 0.000 0.942 126 K CB -0.826 31.737 32.500 0.105 0.000 0.724 126 K HN 0.991 nan 8.250 nan 0.000 0.446 127 D N -1.261 119.225 120.400 0.144 0.000 2.541 127 D HA 0.292 4.932 4.640 -0.000 0.000 0.276 127 D C -0.316 176.058 176.300 0.123 0.000 1.190 127 D CA -0.747 53.326 54.000 0.122 0.000 1.095 127 D CB 0.009 40.883 40.800 0.124 0.000 1.173 127 D HN 0.284 nan 8.370 nan 0.000 0.604 128 E N -0.725 119.543 120.200 0.114 0.000 2.197 128 E HA 0.576 4.926 4.350 -0.000 0.000 0.281 128 E C -1.084 175.586 176.600 0.116 0.000 0.995 128 E CA -0.635 55.820 56.400 0.092 0.000 0.808 128 E CB 0.848 30.588 29.700 0.066 0.000 1.093 128 E HN 0.425 nan 8.360 nan 0.000 0.394 129 I N 3.003 123.619 120.570 0.076 0.000 2.913 129 I HA 0.293 4.462 4.170 -0.000 0.000 0.302 129 I C -1.222 174.908 176.117 0.021 0.000 1.246 129 I CA -1.149 60.185 61.300 0.057 0.000 1.010 129 I CB 1.699 39.685 38.000 -0.023 0.000 1.259 129 I HN 0.411 nan 8.210 nan 0.000 0.434 130 K N 3.430 123.840 120.400 0.017 0.000 2.472 130 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 130 K C -1.049 175.543 176.600 -0.013 0.000 1.028 130 K CA 0.763 57.052 56.287 0.004 0.000 1.045 130 K CB 0.257 32.760 32.500 0.004 0.000 0.902 130 K HN 0.554 nan 8.250 nan 0.000 0.478 131 T N 5.866 120.415 114.554 -0.008 0.000 2.824 131 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 131 T C -0.657 174.036 174.700 -0.012 0.000 0.993 131 T CA -0.731 61.363 62.100 -0.010 0.000 0.967 131 T CB 0.604 69.472 68.868 0.000 0.000 0.960 131 T HN 0.326 nan 8.240 nan 0.000 0.441 132 I N 3.257 123.816 120.570 -0.018 0.000 2.465 132 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 132 I C -0.572 175.529 176.117 -0.027 0.000 1.014 132 I CA -0.958 60.326 61.300 -0.025 0.000 1.093 132 I CB 1.957 39.934 38.000 -0.038 0.000 1.267 132 I HN 0.320 nan 8.210 nan 0.000 0.431 133 V N 6.649 126.549 119.914 -0.023 0.000 2.376 133 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 133 V C 0.332 176.407 176.094 -0.032 0.000 1.015 133 V CA -0.629 61.657 62.300 -0.024 0.000 0.834 133 V CB 1.842 33.660 31.823 -0.008 0.000 1.001 133 V HN 0.475 nan 8.190 nan 0.000 0.428 134 L N 4.314 125.507 121.223 -0.049 0.000 2.485 134 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 134 L C 1.551 178.402 176.870 -0.031 0.000 1.207 134 L CA 1.274 56.085 54.840 -0.048 0.000 0.855 134 L CB 0.220 42.238 42.059 -0.069 0.000 1.114 134 L HN 0.941 nan 8.230 nan 0.000 0.485 135 G N 1.994 110.779 108.800 -0.025 0.000 2.199 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 135 G C 0.470 175.365 174.900 -0.007 0.000 0.982 135 G CA 0.353 45.446 45.100 -0.013 0.000 0.632 135 G HN 0.459 nan 8.290 nan 0.000 0.529 136 V N 0.467 120.374 119.914 -0.010 0.000 3.054 136 V HA 0.239 4.359 4.120 -0.000 0.000 0.227 136 V C 1.243 177.332 176.094 -0.008 0.000 1.252 136 V CA 1.407 63.704 62.300 -0.006 0.000 1.279 136 V CB 0.328 32.148 31.823 -0.006 0.000 1.118 136 V HN 0.643 nan 8.190 nan 0.000 0.504 137 N N -0.590 118.103 118.700 -0.012 0.000 2.553 137 N HA 0.091 4.831 4.740 -0.000 0.000 0.298 137 N C 0.020 175.520 175.510 -0.017 0.000 1.596 137 N CA 0.009 53.052 53.050 -0.012 0.000 0.910 137 N CB 0.374 38.855 38.487 -0.010 0.000 1.336 137 N HN 0.230 nan 8.380 nan 0.000 0.497 138 D N 0.192 120.580 120.400 -0.020 0.000 2.172 138 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 138 D C 2.116 178.404 176.300 -0.021 0.000 0.999 138 D CA 2.306 56.292 54.000 -0.024 0.000 0.856 138 D CB -0.502 40.283 40.800 -0.026 0.000 0.934 138 D HN 0.772 nan 8.370 nan 0.000 0.453 139 H N 0.345 119.405 119.070 -0.016 0.000 2.457 139 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 139 H C 1.550 176.870 175.328 -0.012 0.000 1.092 139 H CA 1.702 57.742 56.048 -0.013 0.000 1.309 139 H CB -0.681 29.075 29.762 -0.010 0.000 1.382 139 H HN 0.059 nan 8.280 nan 0.000 0.535 140 D N -0.407 119.986 120.400 -0.013 0.000 2.348 140 D HA 0.073 4.712 4.640 -0.000 0.000 0.216 140 D C 0.457 176.749 176.300 -0.013 0.000 0.970 140 D CA 0.125 54.118 54.000 -0.011 0.000 0.889 140 D CB -0.216 40.578 40.800 -0.009 0.000 0.912 140 D HN 0.701 nan 8.370 nan 0.000 0.524 141 I N 1.926 122.485 120.570 -0.018 0.000 2.517 141 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 141 I C 0.293 176.400 176.117 -0.018 0.000 1.106 141 I CA -0.168 61.119 61.300 -0.021 0.000 1.402 141 I CB 0.237 38.220 38.000 -0.028 0.000 1.399 141 I HN -0.054 nan 8.210 nan 0.000 0.535 142 N N 2.155 120.845 118.700 -0.015 0.000 2.357 142 N HA 0.251 4.991 4.740 -0.000 0.000 0.284 142 N C 0.314 175.816 175.510 -0.013 0.000 1.236 142 N CA -0.732 52.310 53.050 -0.013 0.000 0.774 142 N CB 1.341 39.822 38.487 -0.009 0.000 1.534 142 N HN 0.386 nan 8.380 nan 0.000 0.478 143 S N -1.151 114.541 115.700 -0.013 0.000 2.547 143 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 143 S C 0.284 174.878 174.600 -0.009 0.000 0.980 143 S CA 0.746 58.938 58.200 -0.013 0.000 0.941 143 S CB -0.407 62.785 63.200 -0.013 0.000 0.763 143 S HN 0.588 nan 8.310 nan 0.000 0.532 144 D N 1.125 121.522 120.400 -0.006 0.000 2.349 144 D HA 0.242 4.882 4.640 -0.000 0.000 0.215 144 D C 0.374 176.675 176.300 0.002 0.000 1.016 144 D CA 0.046 54.046 54.000 -0.001 0.000 0.870 144 D CB -0.120 40.680 40.800 0.000 0.000 0.917 144 D HN 0.440 nan 8.370 nan 0.000 0.524 145 L N 0.948 122.171 121.223 -0.000 0.000 2.456 145 L HA 0.046 4.385 4.340 -0.000 0.000 0.272 145 L C 1.722 178.598 176.870 0.009 0.000 1.189 145 L CA 0.223 55.065 54.840 0.004 0.000 0.846 145 L CB 0.954 43.011 42.059 -0.004 0.000 1.111 145 L HN -0.254 nan 8.230 nan 0.000 0.475 146 K N 2.142 122.555 120.400 0.023 0.000 2.367 146 K HA 0.334 4.654 4.320 -0.000 0.000 0.198 146 K C -0.013 176.618 176.600 0.051 0.000 1.132 146 K CA 0.378 56.686 56.287 0.035 0.000 0.941 146 K CB 1.009 33.536 32.500 0.045 0.000 1.052 146 K HN 0.628 nan 8.250 nan 0.000 0.507 147 A N 1.491 124.346 122.820 0.059 0.000 2.381 147 A HA 0.618 4.938 4.320 -0.000 0.000 0.299 147 A C -0.946 176.641 177.584 0.005 0.000 1.049 147 A CA -0.548 51.528 52.037 0.066 0.000 0.715 147 A CB 1.566 20.673 19.000 0.178 0.000 1.222 147 A HN -0.096 nan 8.150 nan 0.000 0.428 148 V N 0.878 120.766 119.914 -0.044 0.000 2.925 148 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 148 V C 0.164 176.198 176.094 -0.100 0.000 1.104 148 V CA -0.650 61.613 62.300 -0.061 0.000 0.954 148 V CB 2.095 33.891 31.823 -0.044 0.000 1.022 148 V HN 0.982 nan 8.190 nan 0.000 0.427 149 S N 1.856 117.502 115.700 -0.090 0.000 2.489 149 S HA 0.305 4.775 4.470 -0.000 0.000 0.291 149 S C 0.587 175.176 174.600 -0.019 0.000 1.151 149 S CA -0.594 57.568 58.200 -0.064 0.000 1.082 149 S CB 0.873 64.034 63.200 -0.065 0.000 1.019 149 S HN 0.864 nan 8.310 nan 0.000 0.492 150 N N 3.070 121.777 118.700 0.012 0.000 2.362 150 N HA 0.190 4.930 4.740 -0.000 0.000 0.204 150 N C 0.753 176.340 175.510 0.127 0.000 1.166 150 N CA 0.512 53.555 53.050 -0.012 0.000 0.831 150 N CB -0.335 38.042 38.487 -0.183 0.000 1.008 150 N HN 0.882 nan 8.380 nan 0.000 0.472 151 A N 0.331 123.232 122.820 0.136 0.000 5.953 151 A HA -0.243 4.077 4.320 -0.000 0.000 0.267 151 A C 0.216 177.938 177.584 0.229 0.000 2.116 151 A CA 0.766 52.890 52.037 0.145 0.000 0.711 151 A CB -1.918 17.141 19.000 0.099 0.000 1.100 151 A HN 0.615 nan 8.150 nan 0.000 0.364 152 S N -1.249 114.538 115.700 0.145 0.000 2.681 152 S HA 0.506 4.976 4.470 -0.000 0.000 0.299 152 S C 1.432 176.080 174.600 0.080 0.000 1.113 152 S CA 0.281 58.495 58.200 0.023 0.000 1.013 152 S CB 0.987 64.190 63.200 0.005 0.000 1.076 152 S HN 2.401 nan 8.310 nan 0.000 0.534 153 C N 0.430 119.671 119.300 -0.097 0.000 2.413 153 C HA -0.048 4.412 4.460 -0.000 0.000 0.276 153 C C 2.487 177.527 174.990 0.082 0.000 1.248 153 C CA 1.381 60.498 59.018 0.165 0.000 1.742 153 C CB -2.323 25.558 27.740 0.235 0.000 2.017 153 C HN 0.908 nan 8.230 nan 0.000 0.481 154 T N 1.173 115.777 114.554 0.084 0.000 2.777 154 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 154 T C 1.871 176.476 174.700 -0.157 0.000 1.040 154 T CA 2.288 64.322 62.100 -0.110 0.000 1.141 154 T CB -0.635 68.306 68.868 0.123 0.000 0.868 154 T HN 0.714 nan 8.240 nan 0.000 0.444 155 T N 2.433 116.963 114.554 -0.039 0.000 2.821 155 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 155 T C 1.952 176.629 174.700 -0.037 0.000 1.046 155 T CA 0.772 62.856 62.100 -0.027 0.000 1.139 155 T CB -0.316 68.561 68.868 0.016 0.000 0.871 155 T HN 0.407 nan 8.240 nan 0.000 0.454 156 N N 0.410 119.109 118.700 -0.002 0.000 2.289 156 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 156 N C 2.114 177.577 175.510 -0.077 0.000 1.016 156 N CA 0.859 53.911 53.050 0.003 0.000 0.872 156 N CB -0.254 38.295 38.487 0.104 0.000 0.973 156 N HN 0.396 nan 8.380 nan 0.000 0.433 157 C N 0.312 119.464 119.300 -0.247 0.000 2.500 157 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 157 C C 2.626 177.507 174.990 -0.181 0.000 1.288 157 C CA 0.092 58.911 59.018 -0.331 0.000 1.710 157 C CB -1.018 26.163 27.740 -0.932 0.000 2.052 157 C HN 0.325 nan 8.230 nan 0.000 0.488 158 L N 1.982 123.103 121.223 -0.171 0.000 2.044 158 L HA 0.220 4.560 4.340 -0.000 0.000 0.205 158 L C 2.647 179.491 176.870 -0.044 0.000 1.075 158 L CA 2.462 57.247 54.840 -0.091 0.000 0.747 158 L CB -1.086 40.926 42.059 -0.078 0.000 0.903 158 L HN 0.350 nan 8.230 nan 0.000 0.435 159 A N 0.068 122.865 122.820 -0.038 0.000 1.902 159 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 159 A C 0.012 177.594 177.584 -0.004 0.000 1.181 159 A CA 1.825 53.851 52.037 -0.018 0.000 0.623 159 A CB -1.988 17.003 19.000 -0.016 0.000 0.818 159 A HN 0.428 nan 8.150 nan 0.000 0.443 160 P HA -0.119 nan 4.420 nan 0.000 0.217 160 P C 1.659 178.975 177.300 0.027 0.000 1.150 160 P CA 0.756 63.866 63.100 0.016 0.000 0.832 160 P CB -0.066 31.649 31.700 0.025 0.000 0.787 161 L N 0.059 121.296 121.223 0.024 0.000 1.989 161 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 161 L C 2.224 179.123 176.870 0.048 0.000 1.071 161 L CA 2.257 57.120 54.840 0.038 0.000 0.749 161 L CB -1.613 40.459 42.059 0.022 0.000 0.890 161 L HN -0.110 nan 8.230 nan 0.000 0.431 162 A N -0.595 122.245 122.820 0.032 0.000 1.902 162 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 162 A C 2.454 180.079 177.584 0.069 0.000 1.181 162 A CA 2.030 54.094 52.037 0.044 0.000 0.623 162 A CB -0.698 18.307 19.000 0.009 0.000 0.818 162 A HN 0.542 nan 8.150 nan 0.000 0.443 163 K N -0.245 120.184 120.400 0.047 0.000 2.001 163 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 163 K C 1.881 178.518 176.600 0.061 0.000 1.050 163 K CA 2.087 58.408 56.287 0.057 0.000 0.934 163 K CB -0.400 32.118 32.500 0.030 0.000 0.718 163 K HN 0.244 nan 8.250 nan 0.000 0.443 164 V N 1.831 121.766 119.914 0.035 0.000 2.295 164 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 164 V C 2.423 178.506 176.094 -0.020 0.000 1.049 164 V CA 1.767 64.065 62.300 -0.004 0.000 1.024 164 V CB -0.445 31.381 31.823 0.004 0.000 0.648 164 V HN 0.322 nan 8.190 nan 0.000 0.447 165 L N -0.555 120.713 121.223 0.075 0.000 2.042 165 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 165 L C 2.626 179.585 176.870 0.148 0.000 1.076 165 L CA 2.189 57.134 54.840 0.175 0.000 0.749 165 L CB -0.856 41.343 42.059 0.234 0.000 0.893 165 L HN 0.432 nan 8.230 nan 0.000 0.432 166 H N 0.252 119.344 119.070 0.037 0.000 2.353 166 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 166 H C 2.162 177.477 175.328 -0.022 0.000 1.090 166 H CA 1.851 57.915 56.048 0.027 0.000 1.327 166 H CB 0.138 29.912 29.762 0.019 0.000 1.383 166 H HN 0.314 nan 8.280 nan 0.000 0.508 167 E N -0.654 119.492 120.200 -0.090 0.000 2.106 167 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 167 E C 2.287 178.734 176.600 -0.254 0.000 0.984 167 E CA 1.215 57.512 56.400 -0.172 0.000 0.806 167 E CB 0.086 29.732 29.700 -0.092 0.000 0.750 167 E HN 0.388 nan 8.360 nan 0.000 0.458 168 S N -0.127 115.349 115.700 -0.374 0.000 2.362 168 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 168 S C 1.248 175.487 174.600 -0.601 0.000 1.032 168 S CA 0.920 58.720 58.200 -0.667 0.000 0.973 168 S CB 0.055 62.487 63.200 -1.280 0.000 0.849 168 S HN 0.188 nan 8.310 nan 0.000 0.465 169 F N 0.309 120.228 119.950 -0.050 0.000 2.789 169 F HA 0.446 4.973 4.527 -0.000 0.000 0.320 169 F C 1.140 176.910 175.800 -0.049 0.000 1.079 169 F CA -0.009 57.970 58.000 -0.035 0.000 1.205 169 F CB -0.211 38.787 39.000 -0.003 0.000 1.046 169 F HN 0.224 nan 8.300 nan 0.000 0.586 170 G N 2.122 110.942 108.800 0.033 0.000 2.981 170 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 170 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 170 G C -0.881 174.141 174.900 0.205 0.000 1.068 170 G CA -0.846 44.245 45.100 -0.015 0.000 0.806 170 G HN 0.181 nan 8.290 nan 0.000 0.568 171 I N 2.059 122.871 120.570 0.403 0.000 2.362 171 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 171 I C 1.268 177.499 176.117 0.190 0.000 0.994 171 I CA -0.593 60.868 61.300 0.269 0.000 1.158 171 I CB 1.735 39.867 38.000 0.220 0.000 1.315 171 I HN 0.910 nan 8.210 nan 0.000 0.451 172 E N 5.158 125.437 120.200 0.132 0.000 2.011 172 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 172 E C 0.043 176.687 176.600 0.074 0.000 0.980 172 E CA 1.082 57.540 56.400 0.096 0.000 0.814 172 E CB 0.513 30.263 29.700 0.083 0.000 0.775 172 E HN 0.602 nan 8.360 nan 0.000 0.454 173 Q N -1.670 118.177 119.800 0.077 0.000 2.511 173 Q HA 0.596 4.936 4.340 -0.000 0.000 0.289 173 Q C -1.258 174.787 176.000 0.075 0.000 1.021 173 Q CA -0.663 55.178 55.803 0.063 0.000 0.785 173 Q CB 2.488 31.261 28.738 0.058 0.000 1.472 173 Q HN 0.273 nan 8.270 nan 0.000 0.411 174 G N 0.567 109.400 108.800 0.056 0.000 2.698 174 G HA2 0.695 4.655 3.960 -0.000 0.000 0.293 174 G HA3 0.695 4.655 3.960 -0.000 0.000 0.293 174 G C -1.838 173.085 174.900 0.038 0.000 1.437 174 G CA -0.464 44.668 45.100 0.052 0.000 0.852 174 G HN 0.337 nan 8.290 nan 0.000 0.499 175 L N 0.466 121.711 121.223 0.035 0.000 2.370 175 L HA 0.792 5.132 4.340 -0.000 0.000 0.266 175 L C -0.239 176.635 176.870 0.006 0.000 1.002 175 L CA -1.055 53.800 54.840 0.025 0.000 0.818 175 L CB 2.441 44.524 42.059 0.040 0.000 1.325 175 L HN 0.805 nan 8.230 nan 0.000 0.418 176 M N 0.216 119.818 119.600 0.004 0.000 2.631 176 M HA 0.766 5.246 4.480 -0.000 0.000 0.288 176 M C -0.964 175.338 176.300 0.003 0.000 1.260 176 M CA -0.330 54.967 55.300 -0.005 0.000 0.842 176 M CB 2.091 34.686 32.600 -0.008 0.000 1.743 176 M HN 0.214 nan 8.290 nan 0.000 0.461 177 T N 0.430 114.985 114.554 0.000 0.000 2.886 177 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 177 T C -1.144 173.575 174.700 0.031 0.000 1.012 177 T CA -0.623 61.484 62.100 0.013 0.000 0.982 177 T CB 1.725 70.594 68.868 0.002 0.000 1.018 177 T HN 0.853 nan 8.240 nan 0.000 0.451 178 T N 2.334 116.930 114.554 0.071 0.000 2.771 178 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 178 T C -0.442 174.326 174.700 0.113 0.000 0.982 178 T CA -0.503 61.678 62.100 0.134 0.000 0.978 178 T CB 0.280 69.313 68.868 0.276 0.000 0.930 178 T HN 0.334 nan 8.240 nan 0.000 0.447 179 V N 7.653 127.606 119.914 0.066 0.000 2.368 179 V HA 0.367 4.486 4.120 -0.000 0.000 0.266 179 V C 0.107 176.235 176.094 0.056 0.000 1.045 179 V CA -0.651 61.678 62.300 0.047 0.000 0.899 179 V CB 0.384 32.203 31.823 -0.006 0.000 1.006 179 V HN 0.827 nan 8.190 nan 0.000 0.470 180 H N 3.877 122.930 119.070 -0.029 0.000 2.600 180 H HA 0.663 5.219 4.556 -0.000 0.000 0.357 180 H C 0.012 175.296 175.328 -0.073 0.000 1.106 180 H CA -0.285 55.727 56.048 -0.061 0.000 1.193 180 H CB 2.124 31.881 29.762 -0.008 0.000 1.594 180 H HN 0.712 nan 8.280 nan 0.000 0.526 181 A N 4.040 126.781 122.820 -0.131 0.000 2.547 181 A HA 0.130 4.450 4.320 -0.000 0.000 0.233 181 A C -0.404 177.249 177.584 0.114 0.000 1.067 181 A CA -0.016 51.941 52.037 -0.133 0.000 0.763 181 A CB -0.488 18.334 19.000 -0.297 0.000 1.007 181 A HN 0.621 nan 8.150 nan 0.000 0.506 182 Y N 0.447 120.799 120.300 0.087 0.000 2.357 182 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 182 Y C 0.709 176.652 175.900 0.071 0.000 1.260 182 Y CA -0.479 57.663 58.100 0.070 0.000 1.425 182 Y CB -0.132 38.342 38.460 0.023 0.000 1.326 182 Y HN 0.794 nan 8.280 nan 0.000 0.580 183 T N -1.997 112.747 114.554 0.318 0.000 2.831 183 T HA 0.322 4.672 4.350 -0.000 0.000 0.287 183 T C 0.275 175.077 174.700 0.170 0.000 1.070 183 T CA -1.046 61.184 62.100 0.216 0.000 1.010 183 T CB 1.223 70.177 68.868 0.144 0.000 1.264 183 T HN 0.596 nan 8.240 nan 0.000 0.532 184 N N 0.314 119.088 118.700 0.122 0.000 2.573 184 N HA -0.037 4.703 4.740 -0.000 0.000 0.187 184 N C 0.944 176.500 175.510 0.076 0.000 1.107 184 N CA 0.599 53.699 53.050 0.084 0.000 0.918 184 N CB -0.357 38.171 38.487 0.069 0.000 0.966 184 N HN 0.740 nan 8.380 nan 0.000 0.448 185 D N -0.006 120.448 120.400 0.091 0.000 2.371 185 D HA -0.008 4.632 4.640 -0.000 0.000 0.221 185 D C 0.562 176.969 176.300 0.178 0.000 0.986 185 D CA 0.606 54.682 54.000 0.125 0.000 0.899 185 D CB 0.459 41.332 40.800 0.122 0.000 0.902 185 D HN 0.301 nan 8.370 nan 0.000 0.530 186 Q N -0.521 119.335 119.800 0.093 0.000 2.239 186 Q HA 0.475 4.815 4.340 -0.000 0.000 0.193 186 Q C -0.251 175.769 176.000 0.033 0.000 1.004 186 Q CA -0.803 55.023 55.803 0.038 0.000 1.040 186 Q CB 0.985 29.718 28.738 -0.009 0.000 1.149 186 Q HN -0.097 nan 8.270 nan 0.000 0.535 187 R N 0.606 121.094 120.500 -0.019 0.000 2.670 187 R HA 0.264 4.604 4.340 -0.000 0.000 0.289 187 R C 0.579 176.829 176.300 -0.084 0.000 0.965 187 R CA -0.468 55.618 56.100 -0.022 0.000 0.899 187 R CB 1.186 31.491 30.300 0.009 0.000 1.173 187 R HN 0.641 nan 8.270 nan 0.000 0.456 188 I N 1.465 121.985 120.570 -0.084 0.000 2.252 188 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 188 I C 0.089 176.154 176.117 -0.087 0.000 1.102 188 I CA 1.641 62.873 61.300 -0.114 0.000 1.385 188 I CB 0.341 38.284 38.000 -0.094 0.000 1.064 188 I HN 0.406 nan 8.210 nan 0.000 0.414 189 L N -0.393 120.797 121.223 -0.055 0.000 2.359 189 L HA 0.357 4.697 4.340 -0.000 0.000 0.256 189 L C -0.870 175.983 176.870 -0.028 0.000 1.026 189 L CA -1.343 53.472 54.840 -0.041 0.000 0.828 189 L CB 1.226 43.266 42.059 -0.032 0.000 1.406 189 L HN -0.215 nan 8.230 nan 0.000 0.413 190 D N 2.255 122.642 120.400 -0.023 0.000 2.586 190 D HA 0.317 4.957 4.640 -0.000 0.000 0.234 190 D C -0.664 175.634 176.300 -0.003 0.000 1.132 190 D CA 0.707 54.699 54.000 -0.013 0.000 0.860 190 D CB 0.616 41.409 40.800 -0.012 0.000 1.159 190 D HN 0.084 nan 8.370 nan 0.000 0.490 191 L N 3.933 125.161 121.223 0.010 0.000 2.556 191 L HA 0.367 4.706 4.340 -0.000 0.000 0.257 191 L C -2.610 174.285 176.870 0.042 0.000 0.955 191 L CA -1.828 53.023 54.840 0.018 0.000 0.850 191 L CB 2.214 44.282 42.059 0.016 0.000 1.398 191 L HN 0.103 nan 8.230 nan 0.000 0.412 192 P HA 0.161 nan 4.420 nan 0.000 0.264 192 P C -1.449 175.905 177.300 0.089 0.000 1.179 192 P CA 0.532 63.659 63.100 0.045 0.000 0.763 192 P CB 0.186 31.895 31.700 0.015 0.000 0.806 193 H N 0.529 119.592 119.070 -0.012 0.000 3.079 193 H HA 0.125 4.681 4.556 -0.000 0.000 0.356 193 H C 0.780 176.102 175.328 -0.010 0.000 1.221 193 H CA -0.144 55.896 56.048 -0.012 0.000 1.185 193 H CB 1.712 31.466 29.762 -0.014 0.000 1.882 193 H HN 0.345 nan 8.280 nan 0.000 0.543 194 S N 1.533 117.297 115.700 0.106 0.000 2.447 194 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 194 S C 0.576 175.291 174.600 0.193 0.000 1.006 194 S CA 0.914 59.183 58.200 0.115 0.000 0.957 194 S CB 0.092 63.309 63.200 0.029 0.000 0.773 194 S HN 0.514 nan 8.310 nan 0.000 0.507 195 D N 0.912 121.548 120.400 0.394 0.000 2.412 195 D HA 0.293 4.933 4.640 -0.000 0.000 0.224 195 D C 0.856 177.154 176.300 -0.004 0.000 1.093 195 D CA -0.480 53.584 54.000 0.107 0.000 0.850 195 D CB 0.811 41.608 40.800 -0.006 0.000 1.046 195 D HN 0.194 nan 8.370 nan 0.000 0.507 196 L N 3.451 124.678 121.223 0.006 0.000 2.353 196 L HA -0.085 4.255 4.340 -0.000 0.000 0.220 196 L C 2.355 179.196 176.870 -0.048 0.000 1.133 196 L CA 0.631 55.467 54.840 -0.008 0.000 0.798 196 L CB -0.078 41.982 42.059 0.003 0.000 0.922 196 L HN 0.288 nan 8.230 nan 0.000 0.445 197 R N -0.067 120.387 120.500 -0.077 0.000 2.080 197 R HA 0.002 4.342 4.340 -0.000 0.000 0.222 197 R C 2.146 178.358 176.300 -0.147 0.000 1.107 197 R CA 0.544 56.592 56.100 -0.088 0.000 0.980 197 R CB -0.229 30.030 30.300 -0.069 0.000 0.879 197 R HN 0.330 nan 8.270 nan 0.000 0.439 198 R N 0.894 121.228 120.500 -0.277 0.000 2.285 198 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 198 R C 2.007 178.080 176.300 -0.379 0.000 1.068 198 R CA 0.753 56.585 56.100 -0.446 0.000 1.004 198 R CB -0.162 29.627 30.300 -0.851 0.000 0.873 198 R HN 0.169 nan 8.270 nan 0.000 0.467 199 A N 1.254 123.947 122.820 -0.212 0.000 2.125 199 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 199 A C 0.654 178.217 177.584 -0.034 0.000 1.156 199 A CA 0.867 52.888 52.037 -0.028 0.000 0.671 199 A CB -0.026 18.986 19.000 0.020 0.000 0.794 199 A HN 0.030 nan 8.150 nan 0.000 0.459 200 R N -0.381 120.080 120.500 -0.064 0.000 2.428 200 R HA 0.511 4.851 4.340 -0.000 0.000 0.294 200 R C 0.150 176.418 176.300 -0.054 0.000 1.000 200 R CA 0.011 56.083 56.100 -0.047 0.000 0.960 200 R CB 0.240 30.515 30.300 -0.042 0.000 1.076 200 R HN 0.204 nan 8.270 nan 0.000 0.475 201 A N 2.140 124.930 122.820 -0.049 0.000 2.547 201 A HA 0.047 4.367 4.320 -0.000 0.000 0.269 201 A C 1.433 178.968 177.584 -0.081 0.000 1.041 201 A CA 0.894 52.891 52.037 -0.066 0.000 0.855 201 A CB -0.323 18.646 19.000 -0.052 0.000 0.934 201 A HN 0.865 nan 8.150 nan 0.000 0.521 202 A N 3.023 125.762 122.820 -0.135 0.000 2.015 202 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 202 A C 2.066 179.575 177.584 -0.125 0.000 1.163 202 A CA 1.789 53.734 52.037 -0.153 0.000 0.646 202 A CB -0.266 18.562 19.000 -0.286 0.000 0.806 202 A HN 1.781 nan 8.150 nan 0.000 0.448 203 A N -1.224 121.495 122.820 -0.168 0.000 2.275 203 A HA 0.498 4.818 4.320 -0.000 0.000 0.212 203 A C 1.536 179.123 177.584 0.006 0.000 1.201 203 A CA 0.203 52.211 52.037 -0.049 0.000 0.843 203 A CB -0.207 18.741 19.000 -0.086 0.000 0.873 203 A HN 0.416 nan 8.150 nan 0.000 0.492 204 L N -1.363 119.853 121.223 -0.011 0.000 2.701 204 L HA 0.255 4.594 4.340 -0.000 0.000 0.238 204 L C 0.094 176.969 176.870 0.007 0.000 1.106 204 L CA 0.217 55.055 54.840 -0.003 0.000 0.898 204 L CB 0.483 42.532 42.059 -0.017 0.000 1.188 204 L HN 0.187 nan 8.230 nan 0.000 0.508 205 S N -0.594 115.115 115.700 0.014 0.000 2.579 205 S HA 0.533 5.003 4.470 -0.000 0.000 0.272 205 S C -0.484 174.132 174.600 0.027 0.000 1.141 205 S CA -0.544 57.665 58.200 0.014 0.000 0.843 205 S CB 2.625 65.826 63.200 0.000 0.000 1.122 205 S HN -0.057 nan 8.310 nan 0.000 0.468 206 I N 2.124 122.707 120.570 0.021 0.000 2.471 206 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 206 I C -0.710 175.414 176.117 0.011 0.000 1.079 206 I CA 0.287 61.601 61.300 0.023 0.000 1.398 206 I CB 0.246 38.256 38.000 0.017 0.000 1.403 206 I HN 0.397 nan 8.210 nan 0.000 0.530 207 I N 8.836 129.412 120.570 0.011 0.000 2.466 207 I HA 0.313 4.483 4.170 -0.000 0.000 0.279 207 I C -2.423 173.685 176.117 -0.014 0.000 1.033 207 I CA -2.001 59.294 61.300 -0.008 0.000 1.123 207 I CB 1.481 39.470 38.000 -0.018 0.000 1.237 207 I HN 0.246 nan 8.210 nan 0.000 0.460 208 P HA 0.177 nan 4.420 nan 0.000 0.271 208 P C -0.402 176.880 177.300 -0.030 0.000 1.216 208 P CA 0.005 63.096 63.100 -0.015 0.000 0.776 208 P CB 0.999 32.693 31.700 -0.010 0.000 0.881 209 T N 0.386 114.921 114.554 -0.032 0.000 2.932 209 T HA 0.454 4.804 4.350 -0.000 0.000 0.318 209 T C -0.546 174.136 174.700 -0.030 0.000 1.265 209 T CA -0.550 61.524 62.100 -0.043 0.000 1.036 209 T CB 0.508 69.333 68.868 -0.071 0.000 1.209 209 T HN 0.354 nan 8.240 nan 0.000 0.484 210 S N 2.321 118.008 115.700 -0.023 0.000 2.593 210 S HA 0.632 5.102 4.470 -0.000 0.000 0.269 210 S C 0.115 174.706 174.600 -0.015 0.000 1.334 210 S CA -0.314 57.879 58.200 -0.012 0.000 1.015 210 S CB 1.251 64.449 63.200 -0.003 0.000 0.912 210 S HN 0.930 nan 8.310 nan 0.000 0.541 211 T N -0.260 114.291 114.554 -0.006 0.000 2.956 211 T HA 0.584 4.934 4.350 -0.000 0.000 0.312 211 T C 0.646 175.350 174.700 0.006 0.000 1.151 211 T CA -0.147 61.951 62.100 -0.003 0.000 1.024 211 T CB 1.090 69.957 68.868 -0.000 0.000 1.140 211 T HN 0.914 nan 8.240 nan 0.000 0.473 212 G N 1.381 110.186 108.800 0.008 0.000 3.141 212 G HA2 0.405 4.364 3.960 -0.000 0.000 0.218 212 G HA3 0.405 4.364 3.960 -0.000 0.000 0.218 212 G C 1.381 176.287 174.900 0.011 0.000 1.170 212 G CA 0.555 45.661 45.100 0.011 0.000 0.769 212 G HN 0.936 nan 8.290 nan 0.000 0.546 213 A N 0.906 123.733 122.820 0.012 0.000 1.969 213 A HA 0.358 4.678 4.320 -0.000 0.000 0.218 213 A C 2.665 180.250 177.584 0.002 0.000 1.169 213 A CA 1.882 53.926 52.037 0.011 0.000 0.635 213 A CB -0.369 18.642 19.000 0.018 0.000 0.810 213 A HN 0.552 nan 8.150 nan 0.000 0.445 214 A N -0.086 122.736 122.820 0.002 0.000 1.897 214 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 214 A C 2.084 179.666 177.584 -0.003 0.000 1.181 214 A CA 1.502 53.537 52.037 -0.003 0.000 0.620 214 A CB -0.361 18.640 19.000 0.000 0.000 0.821 214 A HN 0.475 nan 8.150 nan 0.000 0.443 215 K N -0.116 120.285 120.400 0.001 0.000 2.097 215 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 215 K C 2.159 178.759 176.600 -0.001 0.000 1.049 215 K CA 1.091 57.378 56.287 0.001 0.000 0.933 215 K CB -0.325 32.178 32.500 0.006 0.000 0.717 215 K HN 0.437 nan 8.250 nan 0.000 0.442 216 A N 1.162 123.983 122.820 0.003 0.000 2.070 216 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 216 A C 2.249 179.831 177.584 -0.002 0.000 1.159 216 A CA 1.084 53.124 52.037 0.005 0.000 0.656 216 A CB -0.545 18.462 19.000 0.012 0.000 0.800 216 A HN 0.072 nan 8.150 nan 0.000 0.453 217 V N -0.062 119.847 119.914 -0.009 0.000 2.453 217 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 217 V C 2.719 178.799 176.094 -0.024 0.000 1.068 217 V CA 1.886 64.175 62.300 -0.018 0.000 1.070 217 V CB -1.337 30.471 31.823 -0.025 0.000 0.664 217 V HN 0.633 nan 8.190 nan 0.000 0.461 218 G N -0.356 108.430 108.800 -0.023 0.000 2.448 218 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 218 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 218 G C 1.504 176.395 174.900 -0.016 0.000 1.127 218 G CA 0.649 45.734 45.100 -0.025 0.000 0.766 218 G HN 0.506 nan 8.290 nan 0.000 0.552 219 L N 0.466 121.684 121.223 -0.008 0.000 2.141 219 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 219 L C 2.743 179.610 176.870 -0.005 0.000 1.094 219 L CA 1.098 55.936 54.840 -0.002 0.000 0.763 219 L CB -0.233 41.828 42.059 0.004 0.000 0.908 219 L HN 0.311 nan 8.230 nan 0.000 0.437 220 V N -4.571 115.338 119.914 -0.009 0.000 3.621 220 V HA 0.214 4.334 4.120 -0.000 0.000 0.263 220 V C 0.810 176.896 176.094 -0.014 0.000 1.272 220 V CA -0.057 62.237 62.300 -0.010 0.000 1.080 220 V CB 0.362 32.180 31.823 -0.008 0.000 0.816 220 V HN 0.164 nan 8.190 nan 0.000 0.451 221 L N 1.458 122.666 121.223 -0.024 0.000 2.457 221 L HA 0.477 4.817 4.340 -0.000 0.000 0.252 221 L C -1.934 174.906 176.870 -0.051 0.000 1.132 221 L CA -1.375 53.444 54.840 -0.036 0.000 0.938 221 L CB 2.025 44.051 42.059 -0.054 0.000 1.246 221 L HN 0.022 nan 8.230 nan 0.000 0.476 222 P HA -0.176 nan 4.420 nan 0.000 0.219 222 P C 1.027 178.303 177.300 -0.040 0.000 1.146 222 P CA 1.209 64.294 63.100 -0.025 0.000 0.808 222 P CB 0.342 32.037 31.700 -0.008 0.000 0.779 223 E N -0.828 119.338 120.200 -0.055 0.000 2.265 223 E HA -0.085 4.264 4.350 -0.000 0.000 0.196 223 E C 1.371 177.868 176.600 -0.172 0.000 0.996 223 E CA 0.661 57.014 56.400 -0.079 0.000 0.832 223 E CB -0.356 29.331 29.700 -0.021 0.000 0.756 223 E HN 0.323 nan 8.360 nan 0.000 0.491 224 L N 0.687 121.793 121.223 -0.195 0.000 2.607 224 L HA 0.117 4.457 4.340 -0.000 0.000 0.228 224 L C 0.880 177.700 176.870 -0.083 0.000 1.123 224 L CA -0.208 54.525 54.840 -0.178 0.000 0.890 224 L CB -0.035 41.904 42.059 -0.200 0.000 1.103 224 L HN -0.061 nan 8.230 nan 0.000 0.468 225 K N 1.184 121.549 120.400 -0.058 0.000 2.511 225 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 225 K C 1.230 177.818 176.600 -0.021 0.000 1.008 225 K CA 1.027 57.296 56.287 -0.030 0.000 1.050 225 K CB 0.303 32.792 32.500 -0.019 0.000 0.889 225 K HN 0.238 nan 8.250 nan 0.000 0.484 226 G N 3.653 112.446 108.800 -0.012 0.000 2.184 226 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 226 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 226 G C 0.629 175.528 174.900 -0.002 0.000 0.975 226 G CA 0.757 45.855 45.100 -0.004 0.000 0.642 226 G HN 0.739 nan 8.290 nan 0.000 0.536 227 K N -0.757 119.637 120.400 -0.010 0.000 2.354 227 K HA 0.457 4.777 4.320 -0.000 0.000 0.194 227 K C 0.666 177.268 176.600 0.003 0.000 1.038 227 K CA 0.237 56.522 56.287 -0.003 0.000 1.052 227 K CB 0.498 32.988 32.500 -0.017 0.000 0.861 227 K HN 0.383 nan 8.250 nan 0.000 0.535 228 L N 0.670 121.891 121.223 -0.002 0.000 2.381 228 L HA 0.418 4.758 4.340 -0.000 0.000 0.268 228 L C -0.598 176.275 176.870 0.005 0.000 0.997 228 L CA -0.995 53.846 54.840 0.003 0.000 0.818 228 L CB 1.769 43.825 42.059 -0.006 0.000 1.310 228 L HN -0.060 nan 8.230 nan 0.000 0.416 229 N N 0.119 118.825 118.700 0.010 0.000 3.039 229 N HA 0.855 5.595 4.740 -0.000 0.000 0.257 229 N C -1.053 174.464 175.510 0.011 0.000 1.497 229 N CA 0.089 53.145 53.050 0.010 0.000 0.861 229 N CB 2.772 41.267 38.487 0.012 0.000 1.479 229 N HN 0.796 nan 8.380 nan 0.000 0.547 230 G N -1.107 107.700 108.800 0.011 0.000 2.340 230 G HA2 0.427 4.387 3.960 -0.000 0.000 0.299 230 G HA3 0.427 4.387 3.960 -0.000 0.000 0.299 230 G C -1.749 173.159 174.900 0.012 0.000 1.291 230 G CA -0.142 44.965 45.100 0.012 0.000 0.841 230 G HN 0.576 nan 8.290 nan 0.000 0.500 231 T N -1.379 113.183 114.554 0.013 0.000 2.865 231 T HA 0.753 5.103 4.350 -0.000 0.000 0.294 231 T C -0.967 173.744 174.700 0.017 0.000 1.119 231 T CA 0.185 62.291 62.100 0.010 0.000 1.007 231 T CB 1.704 70.576 68.868 0.008 0.000 1.225 231 T HN 1.289 nan 8.240 nan 0.000 0.515 232 S N 1.232 116.937 115.700 0.009 0.000 2.526 232 S HA 0.766 5.236 4.470 -0.000 0.000 0.293 232 S C -1.162 173.444 174.600 0.009 0.000 1.092 232 S CA -0.728 57.481 58.200 0.015 0.000 0.980 232 S CB 0.809 63.995 63.200 -0.024 0.000 1.048 232 S HN 0.652 nan 8.310 nan 0.000 0.483 233 M N 4.844 124.463 119.600 0.031 0.000 2.085 233 M HA 0.470 4.950 4.480 -0.000 0.000 0.309 233 M C -0.465 175.865 176.300 0.051 0.000 0.947 233 M CA -0.723 54.594 55.300 0.027 0.000 0.918 233 M CB 1.656 34.271 32.600 0.025 0.000 1.504 233 M HN 0.417 nan 8.290 nan 0.000 0.420 234 R N 2.489 123.010 120.500 0.036 0.000 2.340 234 R HA 0.605 4.945 4.340 -0.000 0.000 0.300 234 R C -0.411 175.940 176.300 0.085 0.000 1.069 234 R CA -0.275 55.869 56.100 0.073 0.000 0.984 234 R CB 1.018 31.346 30.300 0.047 0.000 1.003 234 R HN 0.658 nan 8.270 nan 0.000 0.459 235 V N 0.232 120.209 119.914 0.105 0.000 3.141 235 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 235 V C -2.538 173.639 176.094 0.138 0.000 1.157 235 V CA -2.696 59.660 62.300 0.094 0.000 1.041 235 V CB 2.497 34.352 31.823 0.053 0.000 1.071 235 V HN 0.451 nan 8.190 nan 0.000 0.441 236 P HA 0.292 nan 4.420 nan 0.000 0.230 236 P C -0.455 176.885 177.300 0.067 0.000 1.791 236 P CA 0.206 63.453 63.100 0.245 0.000 1.020 236 P CB -0.189 31.616 31.700 0.175 0.000 1.977 237 V N -1.454 118.349 119.914 -0.185 0.000 2.823 237 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 237 V C -2.049 173.551 176.094 -0.824 0.000 1.072 237 V CA -2.514 59.582 62.300 -0.339 0.000 0.937 237 V CB 2.535 34.236 31.823 -0.202 0.000 1.013 237 V HN -0.077 nan 8.190 nan 0.000 0.430 238 P HA 0.135 nan 4.420 nan 0.000 0.224 238 P C 0.554 177.580 177.300 -0.455 0.000 1.157 238 P CA 0.866 63.527 63.100 -0.732 0.000 0.799 238 P CB 0.614 32.128 31.700 -0.311 0.000 0.809 239 T N -1.831 112.508 114.554 -0.359 0.000 2.840 239 T HA 0.566 4.916 4.350 -0.000 0.000 0.317 239 T C -1.426 173.139 174.700 -0.226 0.000 1.401 239 T CA 0.236 62.182 62.100 -0.257 0.000 1.028 239 T CB 1.207 69.965 68.868 -0.183 0.000 1.317 239 T HN 0.239 nan 8.240 nan 0.000 0.495 240 G N 1.914 110.582 108.800 -0.220 0.000 3.233 240 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 240 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 240 G C -0.742 173.997 174.900 -0.268 0.000 1.153 240 G CA -0.168 44.818 45.100 -0.190 0.000 0.853 240 G HN 0.930 nan 8.290 nan 0.000 0.582 241 S N 0.358 115.830 115.700 -0.380 0.000 2.638 241 S HA 0.859 5.329 4.470 -0.000 0.000 0.274 241 S C -0.632 173.797 174.600 -0.286 0.000 1.157 241 S CA -0.574 57.302 58.200 -0.541 0.000 0.826 241 S CB 2.296 64.748 63.200 -1.247 0.000 1.139 241 S HN 1.463 nan 8.310 nan 0.000 0.474 242 I N 1.383 121.875 120.570 -0.131 0.000 2.610 242 I HA 0.498 4.667 4.170 -0.000 0.000 0.289 242 I C -1.547 174.602 176.117 0.053 0.000 1.163 242 I CA -0.701 60.530 61.300 -0.114 0.000 1.044 242 I CB 1.384 38.973 38.000 -0.685 0.000 1.251 242 I HN 0.411 nan 8.210 nan 0.000 0.424 243 V N 6.117 126.098 119.914 0.113 0.000 2.498 243 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 243 V C -0.449 175.596 176.094 -0.080 0.000 1.048 243 V CA -0.020 62.300 62.300 0.034 0.000 0.967 243 V CB 1.437 33.249 31.823 -0.017 0.000 0.988 243 V HN 0.654 nan 8.190 nan 0.000 0.473 244 D N 4.881 125.241 120.400 -0.067 0.000 2.464 244 D HA 0.319 4.959 4.640 -0.000 0.000 0.243 244 D C -0.900 175.359 176.300 -0.068 0.000 1.104 244 D CA -0.433 53.512 54.000 -0.092 0.000 0.883 244 D CB 1.241 41.986 40.800 -0.091 0.000 1.050 244 D HN 0.326 nan 8.370 nan 0.000 0.524 245 L N 3.352 124.532 121.223 -0.073 0.000 2.264 245 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 245 L C -0.680 176.135 176.870 -0.092 0.000 1.044 245 L CA 0.002 54.806 54.840 -0.061 0.000 0.807 245 L CB 1.605 43.639 42.059 -0.042 0.000 1.192 245 L HN 0.235 nan 8.230 nan 0.000 0.425 246 T N 5.059 119.557 114.554 -0.094 0.000 2.756 246 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 246 T C -0.873 173.763 174.700 -0.106 0.000 0.985 246 T CA -0.318 61.678 62.100 -0.174 0.000 0.955 246 T CB 1.229 69.989 68.868 -0.181 0.000 0.930 246 T HN 0.479 nan 8.240 nan 0.000 0.451 247 V N 3.700 123.531 119.914 -0.137 0.000 2.709 247 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 247 V C -1.152 174.982 176.094 0.068 0.000 1.062 247 V CA -0.869 61.429 62.300 -0.003 0.000 0.901 247 V CB 2.241 34.069 31.823 0.008 0.000 1.003 247 V HN 0.806 nan 8.190 nan 0.000 0.425 248 Q N 5.242 125.149 119.800 0.180 0.000 2.349 248 Q HA 0.546 4.886 4.340 -0.000 0.000 0.254 248 Q C -1.287 174.790 176.000 0.129 0.000 0.980 248 Q CA 0.158 56.091 55.803 0.216 0.000 0.924 248 Q CB 0.949 29.808 28.738 0.202 0.000 1.209 248 Q HN 0.740 nan 8.270 nan 0.000 0.445 249 L N 3.830 125.112 121.223 0.098 0.000 2.379 249 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 249 L C 1.130 178.050 176.870 0.083 0.000 1.084 249 L CA -0.553 54.341 54.840 0.090 0.000 0.802 249 L CB 0.949 43.023 42.059 0.026 0.000 1.175 249 L HN 0.681 nan 8.230 nan 0.000 0.448 250 K N 0.554 121.015 120.400 0.102 0.000 2.296 250 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 250 K C 0.498 177.138 176.600 0.066 0.000 1.048 250 K CA 0.662 56.996 56.287 0.078 0.000 0.966 250 K CB 0.080 32.624 32.500 0.073 0.000 0.754 250 K HN 0.298 nan 8.250 nan 0.000 0.466 251 K N 1.867 122.316 120.400 0.082 0.000 2.262 251 K HA 0.018 4.338 4.320 -0.000 0.000 0.288 251 K C 0.405 177.006 176.600 0.003 0.000 1.090 251 K CA -0.114 56.210 56.287 0.062 0.000 0.918 251 K CB 0.546 33.126 32.500 0.132 0.000 1.139 251 K HN -0.225 nan 8.250 nan 0.000 0.462 252 K N 2.074 122.481 120.400 0.012 0.000 2.366 252 K HA -0.074 4.246 4.320 -0.000 0.000 0.198 252 K C 0.360 176.955 176.600 -0.009 0.000 1.044 252 K CA 0.822 57.111 56.287 0.003 0.000 0.973 252 K CB 0.180 32.686 32.500 0.011 0.000 0.767 252 K HN 0.721 nan 8.250 nan 0.000 0.475 253 D N -0.151 120.241 120.400 -0.013 0.000 2.368 253 D HA -0.013 4.627 4.640 -0.000 0.000 0.218 253 D C 0.484 176.757 176.300 -0.045 0.000 1.112 253 D CA -0.415 53.574 54.000 -0.018 0.000 0.834 253 D CB -0.375 40.424 40.800 -0.002 0.000 0.953 253 D HN -0.252 nan 8.370 nan 0.000 0.505 254 V N 1.779 121.636 119.914 -0.095 0.000 2.694 254 V HA 0.201 4.320 4.120 -0.000 0.000 0.306 254 V C 0.517 176.521 176.094 -0.150 0.000 1.054 254 V CA 0.727 62.910 62.300 -0.195 0.000 1.161 254 V CB 0.701 32.257 31.823 -0.445 0.000 0.916 254 V HN 0.555 nan 8.190 nan 0.000 0.490 255 T N 2.941 117.417 114.554 -0.131 0.000 2.950 255 T HA 0.428 4.777 4.350 -0.000 0.000 0.288 255 T C 0.920 175.567 174.700 -0.089 0.000 1.035 255 T CA -0.248 61.803 62.100 -0.082 0.000 1.028 255 T CB 1.527 70.373 68.868 -0.036 0.000 1.109 255 T HN 0.796 nan 8.240 nan 0.000 0.514 256 K N 0.499 120.868 120.400 -0.052 0.000 2.097 256 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 256 K C 1.457 178.062 176.600 0.008 0.000 1.049 256 K CA 1.626 57.896 56.287 -0.029 0.000 0.933 256 K CB -0.271 32.221 32.500 -0.015 0.000 0.717 256 K HN 0.597 nan 8.250 nan 0.000 0.442 257 E N 1.214 121.421 120.200 0.012 0.000 2.106 257 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 257 E C 1.935 178.560 176.600 0.041 0.000 0.984 257 E CA 1.220 57.640 56.400 0.032 0.000 0.806 257 E CB 0.015 29.730 29.700 0.025 0.000 0.750 257 E HN 0.480 nan 8.360 nan 0.000 0.458 258 E N 0.299 120.521 120.200 0.036 0.000 2.047 258 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 258 E C 1.965 178.679 176.600 0.191 0.000 0.987 258 E CA 0.872 57.329 56.400 0.096 0.000 0.799 258 E CB -0.040 29.702 29.700 0.069 0.000 0.752 258 E HN 0.217 nan 8.360 nan 0.000 0.449 259 I N 1.484 122.107 120.570 0.089 0.000 2.127 259 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 259 I C 2.116 178.337 176.117 0.174 0.000 1.075 259 I CA 1.025 62.428 61.300 0.171 0.000 1.334 259 I CB -0.395 37.610 38.000 0.008 0.000 1.040 259 I HN 0.140 nan 8.210 nan 0.000 0.405 260 N N 0.213 118.984 118.700 0.119 0.000 2.205 260 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 260 N C 1.979 177.423 175.510 -0.111 0.000 1.015 260 N CA 1.413 54.530 53.050 0.112 0.000 0.862 260 N CB -0.398 38.216 38.487 0.211 0.000 0.986 260 N HN 0.237 nan 8.380 nan 0.000 0.429 261 S N 0.282 115.960 115.700 -0.037 0.000 2.348 261 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 261 S C 2.102 176.650 174.600 -0.086 0.000 1.033 261 S CA 1.601 59.754 58.200 -0.077 0.000 1.010 261 S CB -0.340 62.860 63.200 -0.001 0.000 0.891 261 S HN 0.245 nan 8.310 nan 0.000 0.442 262 V N 0.324 120.236 119.914 -0.003 0.000 2.548 262 V HA 0.016 4.136 4.120 -0.000 0.000 0.249 262 V C 2.158 178.216 176.094 -0.060 0.000 1.055 262 V CA 1.608 63.879 62.300 -0.049 0.000 1.065 262 V CB -0.975 30.779 31.823 -0.115 0.000 0.681 262 V HN 0.490 nan 8.190 nan 0.000 0.462 263 L N -0.121 121.083 121.223 -0.031 0.000 2.072 263 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 263 L C 2.992 179.795 176.870 -0.112 0.000 1.079 263 L CA 2.110 56.947 54.840 -0.004 0.000 0.752 263 L CB -0.617 41.518 42.059 0.128 0.000 0.906 263 L HN 0.282 nan 8.230 nan 0.000 0.436 264 R N 0.678 120.928 120.500 -0.417 0.000 2.073 264 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 264 R C 2.393 178.571 176.300 -0.203 0.000 1.134 264 R CA 1.647 57.423 56.100 -0.540 0.000 0.952 264 R CB -0.077 29.683 30.300 -0.901 0.000 0.850 264 R HN 0.177 nan 8.270 nan 0.000 0.433 265 K N -0.086 120.219 120.400 -0.158 0.000 2.009 265 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 265 K C 1.950 178.519 176.600 -0.051 0.000 1.049 265 K CA 1.562 57.797 56.287 -0.087 0.000 0.929 265 K CB -0.239 32.215 32.500 -0.078 0.000 0.714 265 K HN 0.258 nan 8.250 nan 0.000 0.440 266 A N 1.026 123.818 122.820 -0.046 0.000 1.986 266 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 266 A C 2.084 179.676 177.584 0.014 0.000 1.171 266 A CA 2.369 54.396 52.037 -0.017 0.000 0.640 266 A CB -0.845 18.148 19.000 -0.012 0.000 0.811 266 A HN 0.611 nan 8.150 nan 0.000 0.451 267 S N -0.388 115.329 115.700 0.027 0.000 2.447 267 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 267 S C 1.352 175.993 174.600 0.069 0.000 1.006 267 S CA 1.392 59.638 58.200 0.076 0.000 0.957 267 S CB -0.323 62.947 63.200 0.117 0.000 0.773 267 S HN 0.695 nan 8.310 nan 0.000 0.507 268 E N 1.516 121.735 120.200 0.032 0.000 2.472 268 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 268 E C 0.552 177.162 176.600 0.017 0.000 1.033 268 E CA 0.414 56.830 56.400 0.027 0.000 0.886 268 E CB 0.342 30.047 29.700 0.010 0.000 0.944 268 E HN 0.765 nan 8.360 nan 0.000 0.492 269 T N -0.958 113.603 114.554 0.011 0.000 2.898 269 T HA 0.083 4.433 4.350 -0.000 0.000 0.301 269 T C -1.966 172.737 174.700 0.006 0.000 1.049 269 T CA -1.583 60.519 62.100 0.003 0.000 1.095 269 T CB 1.144 70.009 68.868 -0.005 0.000 0.976 269 T HN -0.256 nan 8.240 nan 0.000 0.539 270 P HA 0.063 nan 4.420 nan 0.000 0.218 270 P C 1.761 179.057 177.300 -0.007 0.000 1.149 270 P CA 1.549 64.647 63.100 -0.005 0.000 0.817 270 P CB -0.263 31.432 31.700 -0.009 0.000 0.785 271 E N -0.117 120.079 120.200 -0.007 0.000 2.150 271 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 271 E C 1.836 178.434 176.600 -0.003 0.000 0.985 271 E CA 1.214 57.609 56.400 -0.008 0.000 0.814 271 E CB -1.246 28.449 29.700 -0.009 0.000 0.752 271 E HN 0.258 nan 8.360 nan 0.000 0.466 272 L N -1.487 119.741 121.223 0.009 0.000 2.878 272 L HA 0.231 4.570 4.340 -0.000 0.000 0.253 272 L C 1.234 178.132 176.870 0.047 0.000 1.135 272 L CA -0.248 54.608 54.840 0.026 0.000 0.943 272 L CB 0.720 42.800 42.059 0.035 0.000 1.307 272 L HN 0.053 nan 8.230 nan 0.000 0.545 273 K N 0.937 121.361 120.400 0.040 0.000 2.484 273 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 273 K C 1.222 177.821 176.600 -0.002 0.000 1.013 273 K CA 1.219 57.539 56.287 0.056 0.000 1.029 273 K CB 0.372 32.895 32.500 0.039 0.000 0.902 273 K HN 0.197 nan 8.250 nan 0.000 0.481 274 G N 3.454 112.222 108.800 -0.053 0.000 2.253 274 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 274 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 274 G C 0.716 175.423 174.900 -0.322 0.000 0.998 274 G CA 0.478 45.381 45.100 -0.329 0.000 0.621 274 G HN 0.618 nan 8.290 nan 0.000 0.524 275 I N -0.708 119.834 120.570 -0.046 0.000 3.132 275 I HA 0.396 4.566 4.170 -0.000 0.000 0.255 275 I C 0.787 177.025 176.117 0.202 0.000 1.118 275 I CA 0.060 61.385 61.300 0.041 0.000 1.463 275 I CB 0.252 38.261 38.000 0.015 0.000 1.356 275 I HN 0.151 nan 8.210 nan 0.000 0.463 276 L N 1.433 122.786 121.223 0.216 0.000 2.272 276 L HA 0.650 4.989 4.340 -0.000 0.000 0.289 276 L C 0.031 177.059 176.870 0.264 0.000 1.032 276 L CA -0.079 54.889 54.840 0.215 0.000 0.810 276 L CB 0.962 43.097 42.059 0.128 0.000 1.205 276 L HN 0.049 nan 8.230 nan 0.000 0.422 277 G N 3.278 112.161 108.800 0.139 0.000 2.509 277 G HA2 0.489 4.449 3.960 -0.000 0.000 0.328 277 G HA3 0.489 4.449 3.960 -0.000 0.000 0.328 277 G C -2.134 172.814 174.900 0.079 0.000 1.194 277 G CA -0.394 44.649 45.100 -0.095 0.000 0.967 277 G HN 0.585 nan 8.290 nan 0.000 0.488 278 Y N -0.565 119.701 120.300 -0.056 0.000 2.441 278 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 278 Y C -0.513 175.387 175.900 -0.000 0.000 1.061 278 Y CA -0.663 57.437 58.100 0.000 0.000 1.032 278 Y CB 2.443 40.914 38.460 0.018 0.000 1.266 278 Y HN 0.776 nan 8.280 nan 0.000 0.441 279 T N 3.818 118.024 114.554 -0.581 0.000 2.903 279 T HA 0.388 4.738 4.350 -0.000 0.000 0.299 279 T C -0.576 173.820 174.700 -0.506 0.000 1.093 279 T CA -0.455 61.429 62.100 -0.360 0.000 1.002 279 T CB 1.651 70.424 68.868 -0.158 0.000 1.127 279 T HN 0.846 nan 8.240 nan 0.000 0.488 280 E N 1.279 121.361 120.200 -0.196 0.000 2.693 280 E HA 0.178 4.528 4.350 -0.000 0.000 0.214 280 E C -0.895 175.680 176.600 -0.042 0.000 0.990 280 E CA -0.352 55.987 56.400 -0.102 0.000 1.047 280 E CB 0.552 30.266 29.700 0.023 0.000 1.039 280 E HN 0.497 nan 8.360 nan 0.000 0.475 281 D N 2.375 122.745 120.400 -0.050 0.000 2.304 281 D HA 0.085 4.725 4.640 -0.000 0.000 0.250 281 D C -2.121 174.165 176.300 -0.023 0.000 1.107 281 D CA -1.961 52.019 54.000 -0.033 0.000 0.885 281 D CB 1.048 41.820 40.800 -0.047 0.000 1.192 281 D HN -0.036 nan 8.370 nan 0.000 0.436 282 P HA 0.143 nan 4.420 nan 0.000 0.244 282 P C -0.073 177.221 177.300 -0.010 0.000 1.769 282 P CA -0.249 62.857 63.100 0.009 0.000 1.102 282 P CB -0.485 31.220 31.700 0.009 0.000 1.937 283 I N 0.599 121.151 120.570 -0.030 0.000 3.110 283 I HA 0.658 4.828 4.170 -0.000 0.000 0.314 283 I C 0.206 176.230 176.117 -0.156 0.000 1.020 283 I CA -1.206 60.007 61.300 -0.145 0.000 1.169 283 I CB 1.430 39.253 38.000 -0.295 0.000 1.437 283 I HN 0.023 nan 8.210 nan 0.000 0.595 284 V N -0.541 119.180 119.914 -0.322 0.000 3.158 284 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 284 V C 1.052 176.738 176.094 -0.680 0.000 1.181 284 V CA 0.040 62.150 62.300 -0.316 0.000 1.054 284 V CB 1.037 32.791 31.823 -0.114 0.000 1.085 284 V HN 1.017 nan 8.190 nan 0.000 0.446 285 S N 0.013 115.409 115.700 -0.508 0.000 2.383 285 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 285 S C 1.773 176.154 174.600 -0.365 0.000 1.030 285 S CA 1.907 59.804 58.200 -0.504 0.000 1.002 285 S CB -0.945 62.232 63.200 -0.039 0.000 0.829 285 S HN 0.998 nan 8.310 nan 0.000 0.467 286 S N 2.150 117.696 115.700 -0.256 0.000 2.419 286 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 286 S C 1.371 175.845 174.600 -0.210 0.000 1.019 286 S CA 1.351 59.432 58.200 -0.198 0.000 0.982 286 S CB -0.570 62.542 63.200 -0.148 0.000 0.789 286 S HN 0.602 nan 8.310 nan 0.000 0.490 287 D N 1.438 121.669 120.400 -0.282 0.000 2.269 287 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 287 D C 1.541 177.689 176.300 -0.254 0.000 0.963 287 D CA 0.689 54.533 54.000 -0.260 0.000 0.864 287 D CB -0.230 40.390 40.800 -0.300 0.000 0.936 287 D HN 0.604 nan 8.370 nan 0.000 0.505 288 I N -1.288 119.095 120.570 -0.312 0.000 3.793 288 I HA 0.107 4.277 4.170 -0.000 0.000 0.315 288 I C 0.752 176.837 176.117 -0.054 0.000 1.275 288 I CA -0.461 60.731 61.300 -0.180 0.000 1.214 288 I CB -0.491 37.404 38.000 -0.176 0.000 1.018 288 I HN -0.308 nan 8.210 nan 0.000 0.439 289 K N 2.507 122.866 120.400 -0.068 0.000 2.472 289 K HA 0.261 4.581 4.320 -0.000 0.000 0.280 289 K C 1.296 177.934 176.600 0.064 0.000 1.028 289 K CA 1.064 57.371 56.287 0.032 0.000 1.045 289 K CB -0.218 32.258 32.500 -0.041 0.000 0.902 289 K HN 0.573 nan 8.250 nan 0.000 0.478 290 G N 2.741 111.605 108.800 0.106 0.000 2.162 290 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 290 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 290 G C -0.015 174.746 174.900 -0.231 0.000 0.976 290 G CA 0.176 44.999 45.100 -0.461 0.000 0.655 290 G HN 0.756 nan 8.290 nan 0.000 0.533 291 N N 0.730 119.479 118.700 0.081 0.000 2.520 291 N HA 0.338 5.078 4.740 -0.000 0.000 0.273 291 N C 1.612 177.358 175.510 0.394 0.000 1.155 291 N CA 0.628 53.804 53.050 0.210 0.000 0.967 291 N CB 1.133 39.725 38.487 0.175 0.000 1.092 291 N HN 0.410 nan 8.380 nan 0.000 0.457 292 S N 1.861 117.777 115.700 0.360 0.000 2.593 292 S HA 0.044 4.514 4.470 -0.000 0.000 0.217 292 S C 0.315 174.971 174.600 0.093 0.000 0.966 292 S CA -0.015 58.320 58.200 0.225 0.000 0.914 292 S CB -0.294 62.968 63.200 0.104 0.000 0.776 292 S HN 0.602 nan 8.310 nan 0.000 0.523 293 H N 1.461 120.608 119.070 0.128 0.000 2.771 293 H HA 0.354 4.910 4.556 -0.000 0.000 0.364 293 H C 1.331 176.735 175.328 0.126 0.000 1.133 293 H CA 0.654 56.766 56.048 0.106 0.000 1.423 293 H CB 0.834 30.665 29.762 0.115 0.000 1.425 293 H HN 0.110 nan 8.280 nan 0.000 0.606 294 S N 0.218 116.041 115.700 0.205 0.000 2.436 294 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 294 S C 0.462 175.162 174.600 0.166 0.000 1.014 294 S CA 0.801 59.096 58.200 0.157 0.000 0.950 294 S CB 0.277 63.521 63.200 0.075 0.000 0.784 294 S HN 0.535 nan 8.310 nan 0.000 0.504 295 S N -0.048 115.771 115.700 0.199 0.000 2.592 295 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 295 S C -1.799 172.900 174.600 0.165 0.000 1.169 295 S CA -0.667 57.624 58.200 0.151 0.000 0.958 295 S CB 0.547 63.789 63.200 0.071 0.000 1.095 295 S HN 0.124 nan 8.310 nan 0.000 0.471 296 I N 4.540 125.218 120.570 0.180 0.000 2.466 296 I HA 0.336 4.506 4.170 -0.000 0.000 0.279 296 I C -0.211 175.993 176.117 0.145 0.000 1.033 296 I CA -0.558 60.817 61.300 0.125 0.000 1.123 296 I CB 1.790 39.860 38.000 0.117 0.000 1.237 296 I HN 0.363 nan 8.210 nan 0.000 0.460 297 V N 4.755 124.716 119.914 0.080 0.000 2.599 297 V HA -0.034 4.086 4.120 -0.000 0.000 0.300 297 V C 0.552 176.591 176.094 -0.091 0.000 1.034 297 V CA 0.199 62.516 62.300 0.028 0.000 1.115 297 V CB 0.706 32.618 31.823 0.150 0.000 0.934 297 V HN 0.650 nan 8.190 nan 0.000 0.485 298 D N 4.396 124.756 120.400 -0.067 0.000 2.468 298 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 298 D C 1.199 177.419 176.300 -0.133 0.000 1.155 298 D CA 0.307 54.278 54.000 -0.047 0.000 0.924 298 D CB 1.422 42.233 40.800 0.017 0.000 1.029 298 D HN 0.644 nan 8.370 nan 0.000 0.515 299 G N 3.234 111.843 108.800 -0.318 0.000 2.450 299 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 299 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 299 G C 1.655 176.540 174.900 -0.024 0.000 1.130 299 G CA 0.285 45.276 45.100 -0.182 0.000 0.760 299 G HN 0.556 nan 8.290 nan 0.000 0.557 300 L N 0.191 121.392 121.223 -0.038 0.000 2.191 300 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 300 L C 2.545 179.414 176.870 -0.002 0.000 1.103 300 L CA 0.744 55.584 54.840 -0.000 0.000 0.769 300 L CB -0.155 41.908 42.059 0.006 0.000 0.908 300 L HN 0.159 nan 8.230 nan 0.000 0.438 301 E N -0.581 119.608 120.200 -0.017 0.000 2.442 301 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 301 E C 0.579 177.156 176.600 -0.038 0.000 1.030 301 E CA 0.123 56.503 56.400 -0.034 0.000 0.869 301 E CB -0.021 29.639 29.700 -0.066 0.000 0.857 301 E HN 0.326 nan 8.360 nan 0.000 0.505 302 T N 2.011 116.554 114.554 -0.019 0.000 2.934 302 T HA 0.133 4.482 4.350 -0.000 0.000 0.306 302 T C 0.341 175.023 174.700 -0.030 0.000 1.042 302 T CA 0.643 62.733 62.100 -0.017 0.000 1.145 302 T CB 0.433 69.317 68.868 0.027 0.000 0.982 302 T HN 0.068 nan 8.240 nan 0.000 0.544 303 M N 3.370 122.936 119.600 -0.058 0.000 2.371 303 M HA 0.578 5.058 4.480 -0.000 0.000 0.287 303 M C -2.128 174.117 176.300 -0.092 0.000 1.149 303 M CA -0.702 54.560 55.300 -0.064 0.000 0.929 303 M CB 1.727 34.286 32.600 -0.068 0.000 1.683 303 M HN 0.376 nan 8.290 nan 0.000 0.470 304 V N 4.849 124.721 119.914 -0.070 0.000 2.709 304 V HA 0.423 4.543 4.120 -0.000 0.000 0.308 304 V C -0.328 175.753 176.094 -0.022 0.000 1.062 304 V CA -0.638 61.621 62.300 -0.069 0.000 0.901 304 V CB 1.775 33.556 31.823 -0.069 0.000 1.003 304 V HN 0.938 nan 8.190 nan 0.000 0.425 305 L N 2.674 123.912 121.223 0.026 0.000 2.597 305 L HA 0.613 4.953 4.340 -0.000 0.000 0.188 305 L C 0.474 177.390 176.870 0.077 0.000 1.333 305 L CA 1.193 56.083 54.840 0.083 0.000 1.543 305 L CB 0.061 42.236 42.059 0.193 0.000 1.504 305 L HN 0.618 nan 8.230 nan 0.000 0.813 306 E N -0.057 120.213 120.200 0.117 0.000 2.312 306 E HA 0.236 4.586 4.350 -0.000 0.000 0.267 306 E C -0.811 175.833 176.600 0.073 0.000 0.894 306 E CA -0.581 55.858 56.400 0.065 0.000 0.773 306 E CB 1.497 31.220 29.700 0.038 0.000 1.241 306 E HN 0.320 nan 8.360 nan 0.000 0.432 307 N N 0.616 119.337 118.700 0.035 0.000 2.740 307 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 307 N C 0.601 176.139 175.510 0.047 0.000 1.062 307 N CA 1.704 54.770 53.050 0.027 0.000 0.704 307 N CB -0.989 37.505 38.487 0.011 0.000 0.968 307 N HN 0.882 nan 8.380 nan 0.000 0.547 308 G N -1.708 107.114 108.800 0.036 0.000 2.179 308 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 308 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 308 G C -0.022 174.935 174.900 0.095 0.000 0.977 308 G CA 0.140 45.252 45.100 0.020 0.000 0.641 308 G HN 0.555 nan 8.290 nan 0.000 0.533 309 F N 2.267 122.189 119.950 -0.047 0.000 2.413 309 F HA 0.684 5.210 4.527 -0.000 0.000 0.359 309 F C 0.356 176.130 175.800 -0.042 0.000 1.122 309 F CA -0.701 57.279 58.000 -0.034 0.000 1.160 309 F CB 0.645 39.631 39.000 -0.024 0.000 1.146 309 F HN 0.555 nan 8.300 nan 0.000 0.514 310 A N 6.458 129.069 122.820 -0.348 0.000 2.515 310 A HA 0.692 5.012 4.320 -0.000 0.000 0.296 310 A C -1.365 176.012 177.584 -0.346 0.000 1.094 310 A CA -0.953 50.911 52.037 -0.289 0.000 0.718 310 A CB 1.674 20.570 19.000 -0.173 0.000 1.307 310 A HN 0.671 nan 8.150 nan 0.000 0.408 311 K N 1.129 121.383 120.400 -0.244 0.000 2.397 311 K HA 0.706 5.026 4.320 -0.000 0.000 0.253 311 K C -2.049 174.478 176.600 -0.121 0.000 0.932 311 K CA -0.485 55.682 56.287 -0.199 0.000 0.795 311 K CB 1.116 33.497 32.500 -0.197 0.000 1.159 311 K HN 0.540 nan 8.250 nan 0.000 0.424 312 I N 4.017 124.528 120.570 -0.098 0.000 2.569 312 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 312 I C -1.369 174.694 176.117 -0.089 0.000 1.088 312 I CA -0.653 60.608 61.300 -0.065 0.000 1.047 312 I CB 1.843 39.831 38.000 -0.020 0.000 1.237 312 I HN 0.436 nan 8.210 nan 0.000 0.421 313 L N 4.391 125.545 121.223 -0.114 0.000 2.346 313 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 313 L C -0.149 176.596 176.870 -0.210 0.000 1.006 313 L CA -0.089 54.633 54.840 -0.197 0.000 0.817 313 L CB 1.881 43.776 42.059 -0.273 0.000 1.272 313 L HN 0.583 nan 8.230 nan 0.000 0.421 314 S N 2.046 117.613 115.700 -0.222 0.000 2.619 314 S HA 0.580 5.050 4.470 -0.000 0.000 0.280 314 S C -1.413 173.151 174.600 -0.060 0.000 1.150 314 S CA -0.591 57.538 58.200 -0.118 0.000 0.978 314 S CB 0.523 63.717 63.200 -0.011 0.000 1.041 314 S HN 0.403 nan 8.310 nan 0.000 0.485 315 W N 4.167 125.536 121.300 0.116 0.000 2.237 315 W HA 0.582 5.242 4.660 -0.000 0.000 0.335 315 W C -0.208 176.496 176.519 0.308 0.000 1.230 315 W CA -0.349 57.086 57.345 0.151 0.000 1.253 315 W CB 0.636 30.119 29.460 0.040 0.000 1.129 315 W HN 0.689 nan 8.180 nan 0.000 0.590 316 Y N -0.512 119.967 120.300 0.299 0.000 2.480 316 Y HA 0.220 4.770 4.550 -0.000 0.000 0.329 316 Y C -1.042 174.955 175.900 0.161 0.000 1.127 316 Y CA -1.661 56.558 58.100 0.199 0.000 1.037 316 Y CB 0.846 39.391 38.460 0.143 0.000 1.320 316 Y HN 0.250 nan 8.280 nan 0.000 0.446 317 D N 3.890 124.414 120.400 0.207 0.000 2.374 317 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 317 D C 0.703 177.109 176.300 0.177 0.000 1.229 317 D CA 0.054 54.136 54.000 0.137 0.000 0.895 317 D CB 0.618 41.570 40.800 0.253 0.000 1.046 317 D HN 0.841 nan 8.370 nan 0.000 0.498 318 N N 3.305 121.995 118.700 -0.018 0.000 2.364 318 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 318 N C 0.846 176.460 175.510 0.174 0.000 1.022 318 N CA 0.845 53.938 53.050 0.072 0.000 0.883 318 N CB 0.163 38.521 38.487 -0.215 0.000 0.965 318 N HN 0.550 nan 8.380 nan 0.000 0.438 319 E N -0.316 120.008 120.200 0.206 0.000 2.057 319 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 319 E C 1.290 178.063 176.600 0.289 0.000 0.969 319 E CA 0.436 56.996 56.400 0.267 0.000 0.812 319 E CB -0.095 29.819 29.700 0.357 0.000 0.777 319 E HN 0.216 nan 8.360 nan 0.000 0.455 320 F N 1.069 121.107 119.950 0.148 0.000 2.219 320 F HA 0.100 4.627 4.527 -0.000 0.000 0.294 320 F C 2.099 177.928 175.800 0.049 0.000 1.086 320 F CA 1.431 59.435 58.000 0.007 0.000 1.330 320 F CB -0.377 38.539 39.000 -0.141 0.000 1.047 320 F HN -0.019 nan 8.300 nan 0.000 0.495 321 G N -0.900 108.028 108.800 0.214 0.000 2.433 321 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.216 321 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.216 321 G C 1.614 176.552 174.900 0.063 0.000 1.186 321 G CA 1.045 46.227 45.100 0.137 0.000 0.779 321 G HN 0.460 nan 8.290 nan 0.000 0.543 322 Y N 2.030 122.358 120.300 0.047 0.000 2.114 322 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 322 Y C 3.177 179.043 175.900 -0.057 0.000 1.165 322 Y CA 2.094 60.205 58.100 0.019 0.000 1.148 322 Y CB -0.204 38.303 38.460 0.078 0.000 0.972 322 Y HN 0.235 nan 8.280 nan 0.000 0.504 323 S N -0.808 114.896 115.700 0.008 0.000 2.382 323 S HA -0.196 4.273 4.470 -0.000 0.000 0.228 323 S C 1.880 176.304 174.600 -0.293 0.000 1.027 323 S CA 1.639 59.756 58.200 -0.139 0.000 0.991 323 S CB -0.598 62.514 63.200 -0.147 0.000 0.823 323 S HN 0.583 nan 8.310 nan 0.000 0.469 324 T N 2.389 116.713 114.554 -0.385 0.000 2.708 324 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 324 T C 1.971 176.515 174.700 -0.260 0.000 1.037 324 T CA 0.892 62.781 62.100 -0.352 0.000 1.146 324 T CB -0.169 68.482 68.868 -0.362 0.000 0.865 324 T HN 0.205 nan 8.240 nan 0.000 0.435 325 R N 0.841 121.181 120.500 -0.265 0.000 2.105 325 R HA -0.018 4.321 4.340 -0.000 0.000 0.239 325 R C 2.517 178.641 176.300 -0.293 0.000 1.135 325 R CA 0.726 56.665 56.100 -0.268 0.000 0.967 325 R CB -1.434 28.683 30.300 -0.304 0.000 0.861 325 R HN 0.335 nan 8.270 nan 0.000 0.442 326 V N 0.678 120.377 119.914 -0.359 0.000 2.295 326 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 326 V C 2.581 178.565 176.094 -0.184 0.000 1.049 326 V CA 1.680 63.812 62.300 -0.279 0.000 1.024 326 V CB -0.499 31.186 31.823 -0.230 0.000 0.648 326 V HN 0.024 nan 8.190 nan 0.000 0.447 327 V N 0.169 119.977 119.914 -0.176 0.000 2.295 327 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 327 V C 2.301 178.316 176.094 -0.133 0.000 1.049 327 V CA 2.146 64.361 62.300 -0.143 0.000 1.024 327 V CB -0.801 30.936 31.823 -0.145 0.000 0.648 327 V HN 0.542 nan 8.190 nan 0.000 0.447 328 D N 0.079 120.393 120.400 -0.144 0.000 2.116 328 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 328 D C 1.986 178.220 176.300 -0.110 0.000 0.998 328 D CA 1.379 55.306 54.000 -0.122 0.000 0.836 328 D CB -0.342 40.383 40.800 -0.125 0.000 0.951 328 D HN 0.367 nan 8.370 nan 0.000 0.449 329 L N 0.855 122.003 121.223 -0.124 0.000 2.056 329 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 329 L C 2.151 178.965 176.870 -0.094 0.000 1.078 329 L CA 1.758 56.533 54.840 -0.108 0.000 0.749 329 L CB -0.834 41.150 42.059 -0.124 0.000 0.901 329 L HN -0.021 nan 8.230 nan 0.000 0.433 330 A N -0.918 121.841 122.820 -0.102 0.000 1.883 330 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 330 A C 2.185 179.719 177.584 -0.082 0.000 1.186 330 A CA 2.057 54.039 52.037 -0.092 0.000 0.624 330 A CB -0.694 18.247 19.000 -0.098 0.000 0.822 330 A HN 0.676 nan 8.150 nan 0.000 0.444 331 Q N -0.589 119.161 119.800 -0.084 0.000 2.135 331 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 331 Q C 2.051 178.012 176.000 -0.064 0.000 0.981 331 Q CA 1.696 57.455 55.803 -0.074 0.000 0.856 331 Q CB -0.209 28.483 28.738 -0.077 0.000 0.902 331 Q HN 0.658 nan 8.270 nan 0.000 0.425 332 K N 0.421 120.782 120.400 -0.065 0.000 2.148 332 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 332 K C 2.017 178.588 176.600 -0.049 0.000 1.050 332 K CA 0.642 56.896 56.287 -0.055 0.000 0.942 332 K CB 0.036 32.502 32.500 -0.056 0.000 0.724 332 K HN 0.179 nan 8.250 nan 0.000 0.446 333 L N 1.044 122.235 121.223 -0.053 0.000 2.141 333 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 333 L C 1.342 178.187 176.870 -0.041 0.000 1.094 333 L CA 0.519 55.331 54.840 -0.047 0.000 0.763 333 L CB -0.443 41.585 42.059 -0.052 0.000 0.908 333 L HN 0.045 nan 8.230 nan 0.000 0.437 334 V N 0.000 119.887 119.914 -0.046 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 334 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556