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 3iob_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAGGDLDAY PRTPDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMPL NGSGRLLVAA RLGTTRLLDN IAIEIGT 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.089 176.117 -0.046 0.000 1.063 3 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 3 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 4 P HA 0.571 nan 4.420 nan 0.000 0.277 4 P C -0.355 176.979 177.300 0.056 0.000 1.271 4 P CA -0.554 62.556 63.100 0.017 0.000 0.795 4 P CB 0.726 32.458 31.700 0.053 0.000 1.101 5 A N 0.402 123.261 122.820 0.065 0.000 2.520 5 A HA 0.272 4.567 4.320 -0.042 0.000 0.245 5 A C -0.615 176.975 177.584 0.010 0.000 1.072 5 A CA -0.027 51.993 52.037 -0.030 0.000 0.761 5 A CB -0.854 18.055 19.000 -0.152 0.000 1.004 5 A HN 0.517 nan 8.150 nan 0.000 0.499 6 F N 4.441 124.284 119.950 -0.178 0.000 2.445 6 F HA 0.391 4.894 4.527 -0.041 0.000 0.348 6 F C -0.404 175.298 175.800 -0.164 0.000 1.125 6 F CA -0.675 57.259 58.000 -0.110 0.000 0.983 6 F CB 1.019 40.029 39.000 0.018 0.000 1.198 6 F HN 0.623 nan 8.300 nan 0.000 0.436 7 H N 6.984 125.741 119.070 -0.522 0.000 2.761 7 H HA 0.285 4.816 4.556 -0.042 0.000 0.284 7 H C -2.408 172.440 175.328 -0.800 0.000 1.105 7 H CA -2.229 53.532 56.048 -0.478 0.000 1.352 7 H CB 0.399 30.003 29.762 -0.264 0.000 1.423 7 H HN 0.402 nan 8.280 nan 0.000 0.464 8 P HA 0.057 nan 4.420 nan 0.000 0.271 8 P C 0.989 178.196 177.300 -0.154 0.000 1.218 8 P CA 0.311 63.207 63.100 -0.340 0.000 0.780 8 P CB 1.023 32.739 31.700 0.028 0.000 0.901 9 G N 1.101 109.852 108.800 -0.082 0.000 2.168 9 G HA2 -0.234 3.701 3.960 -0.042 0.000 0.263 9 G HA3 -0.234 3.701 3.960 -0.042 0.000 0.263 9 G C -0.088 174.774 174.900 -0.065 0.000 0.977 9 G CA 0.217 45.290 45.100 -0.044 0.000 0.659 9 G HN 0.630 nan 8.290 nan 0.000 0.533 10 E N -1.265 118.869 120.200 -0.111 0.000 2.359 10 E HA 0.640 4.965 4.350 -0.042 0.000 0.266 10 E C -0.701 175.843 176.600 -0.093 0.000 0.920 10 E CA -1.260 55.086 56.400 -0.091 0.000 0.788 10 E CB 1.933 31.579 29.700 -0.089 0.000 1.279 10 E HN 0.158 nan 8.360 nan 0.000 0.438 11 L N 2.359 123.544 121.223 -0.062 0.000 2.313 11 L HA 0.219 4.534 4.340 -0.042 0.000 0.282 11 L C -0.876 175.938 176.870 -0.094 0.000 1.092 11 L CA 0.083 54.892 54.840 -0.053 0.000 0.831 11 L CB 0.118 42.156 42.059 -0.034 0.000 1.159 11 L HN 0.362 nan 8.230 nan 0.000 0.442 12 N N 4.787 123.414 118.700 -0.122 0.000 2.425 12 N HA 0.317 5.032 4.740 -0.042 0.000 0.268 12 N C -1.229 174.030 175.510 -0.419 0.000 0.991 12 N CA -0.448 52.430 53.050 -0.286 0.000 0.931 12 N CB 2.137 40.470 38.487 -0.256 0.000 1.130 12 N HN 0.346 nan 8.380 nan 0.000 0.493 13 V N 3.619 123.269 119.914 -0.440 0.000 2.370 13 V HA 0.366 4.461 4.120 -0.042 0.000 0.279 13 V C -0.920 174.940 176.094 -0.391 0.000 1.029 13 V CA -0.557 61.566 62.300 -0.295 0.000 0.870 13 V CB -0.062 31.692 31.823 -0.116 0.000 0.984 13 V HN 0.472 nan 8.190 nan 0.000 0.451 14 Y N 1.948 122.333 120.300 0.142 0.000 2.409 14 Y HA 0.454 4.978 4.550 -0.043 0.000 0.343 14 Y C 1.134 177.174 175.900 0.233 0.000 0.973 14 Y CA -0.677 57.519 58.100 0.161 0.000 1.064 14 Y CB 2.384 40.930 38.460 0.145 0.000 1.207 14 Y HN 0.514 nan 8.280 nan 0.000 0.452 15 S N 1.027 116.913 115.700 0.310 0.000 2.499 15 S HA 0.243 4.688 4.470 -0.042 0.000 0.225 15 S C 0.754 175.507 174.600 0.254 0.000 1.050 15 S CA 0.161 58.478 58.200 0.196 0.000 0.928 15 S CB 0.195 63.451 63.200 0.093 0.000 0.803 15 S HN 0.690 nan 8.310 nan 0.000 0.506 16 A N 2.692 125.658 122.820 0.242 0.000 2.409 16 A HA 0.455 4.750 4.320 -0.042 0.000 0.267 16 A C -1.629 176.071 177.584 0.194 0.000 1.127 16 A CA -1.307 50.832 52.037 0.170 0.000 0.795 16 A CB 0.110 19.162 19.000 0.087 0.000 1.061 16 A HN 0.096 nan 8.150 nan 0.000 0.502 17 P HA -0.170 nan 4.420 nan 0.000 0.216 17 P C 1.784 179.000 177.300 -0.139 0.000 1.153 17 P CA 1.997 65.117 63.100 0.034 0.000 0.858 17 P CB 0.159 31.897 31.700 0.063 0.000 0.789 18 G N -0.307 108.445 108.800 -0.081 0.000 2.469 18 G HA2 -0.280 3.655 3.960 -0.042 0.000 0.220 18 G HA3 -0.280 3.655 3.960 -0.042 0.000 0.220 18 G C 1.233 176.034 174.900 -0.165 0.000 1.136 18 G CA 1.145 46.178 45.100 -0.110 0.000 0.759 18 G HN 0.192 nan 8.290 nan 0.000 0.562 19 D N -0.196 120.107 120.400 -0.163 0.000 2.084 19 D HA -0.082 4.533 4.640 -0.042 0.000 0.196 19 D C 2.608 178.599 176.300 -0.514 0.000 0.985 19 D CA 0.802 54.636 54.000 -0.275 0.000 0.826 19 D CB -0.756 39.950 40.800 -0.158 0.000 0.978 19 D HN 0.115 nan 8.370 nan 0.000 0.456 20 V N 0.722 120.331 119.914 -0.509 0.000 2.490 20 V HA -0.200 3.895 4.120 -0.042 0.000 0.250 20 V C 2.170 177.984 176.094 -0.467 0.000 1.061 20 V CA 1.966 63.910 62.300 -0.593 0.000 1.064 20 V CB -0.462 30.937 31.823 -0.707 0.000 0.670 20 V HN 0.195 nan 8.190 nan 0.000 0.461 21 A N -0.465 122.119 122.820 -0.393 0.000 1.902 21 A HA -0.225 4.070 4.320 -0.042 0.000 0.217 21 A C 1.950 179.389 177.584 -0.242 0.000 1.181 21 A CA 2.008 53.875 52.037 -0.283 0.000 0.623 21 A CB -0.685 18.182 19.000 -0.221 0.000 0.818 21 A HN 0.587 nan 8.150 nan 0.000 0.443 22 D N -0.342 119.910 120.400 -0.246 0.000 2.117 22 D HA -0.092 4.523 4.640 -0.042 0.000 0.197 22 D C 2.066 178.225 176.300 -0.234 0.000 0.987 22 D CA 1.406 55.282 54.000 -0.208 0.000 0.829 22 D CB -0.427 40.263 40.800 -0.183 0.000 0.961 22 D HN 0.209 nan 8.370 nan 0.000 0.460 23 V N 0.431 120.151 119.914 -0.324 0.000 2.358 23 V HA -0.198 3.897 4.120 -0.042 0.000 0.246 23 V C 2.559 178.466 176.094 -0.311 0.000 1.047 23 V CA 1.753 63.851 62.300 -0.337 0.000 1.035 23 V CB -0.539 31.015 31.823 -0.447 0.000 0.658 23 V HN 0.190 nan 8.190 nan 0.000 0.452 24 S N -0.287 115.242 115.700 -0.285 0.000 2.359 24 S HA -0.271 4.174 4.470 -0.042 0.000 0.224 24 S C 2.258 176.748 174.600 -0.182 0.000 1.035 24 S CA 2.020 60.085 58.200 -0.226 0.000 1.018 24 S CB -0.353 62.727 63.200 -0.201 0.000 0.876 24 S HN 0.532 nan 8.310 nan 0.000 0.448 25 R N 0.484 120.884 120.500 -0.167 0.000 2.083 25 R HA -0.088 4.227 4.340 -0.042 0.000 0.237 25 R C 2.396 178.621 176.300 -0.124 0.000 1.137 25 R CA 1.515 57.538 56.100 -0.128 0.000 0.951 25 R CB -0.768 29.462 30.300 -0.117 0.000 0.851 25 R HN 0.475 nan 8.270 nan 0.000 0.434 26 A N 1.132 123.866 122.820 -0.144 0.000 1.902 26 A HA -0.144 4.151 4.320 -0.042 0.000 0.217 26 A C 2.249 179.750 177.584 -0.138 0.000 1.181 26 A CA 1.286 53.245 52.037 -0.129 0.000 0.623 26 A CB -0.552 18.369 19.000 -0.132 0.000 0.818 26 A HN 0.352 nan 8.150 nan 0.000 0.443 27 L N -1.321 119.785 121.223 -0.195 0.000 2.017 27 L HA -0.178 4.137 4.340 -0.042 0.000 0.208 27 L C 2.813 179.611 176.870 -0.120 0.000 1.073 27 L CA 1.795 56.518 54.840 -0.194 0.000 0.745 27 L CB -0.435 41.453 42.059 -0.285 0.000 0.894 27 L HN 0.416 nan 8.230 nan 0.000 0.432 28 R N 0.330 120.765 120.500 -0.108 0.000 2.096 28 R HA -0.149 4.166 4.340 -0.042 0.000 0.235 28 R C 2.213 178.478 176.300 -0.057 0.000 1.127 28 R CA 1.223 57.279 56.100 -0.072 0.000 0.968 28 R CB -0.158 30.102 30.300 -0.067 0.000 0.861 28 R HN 0.336 nan 8.270 nan 0.000 0.440 29 L N 0.084 121.269 121.223 -0.063 0.000 2.465 29 L HA -0.057 4.258 4.340 -0.042 0.000 0.224 29 L C 1.830 178.676 176.870 -0.039 0.000 1.145 29 L CA 1.337 56.148 54.840 -0.048 0.000 0.834 29 L CB -0.179 41.850 42.059 -0.050 0.000 0.944 29 L HN 0.374 nan 8.230 nan 0.000 0.451 30 T N -4.632 109.896 114.554 -0.043 0.000 3.105 30 T HA 0.320 4.645 4.350 -0.042 0.000 0.253 30 T C 1.310 175.997 174.700 -0.021 0.000 1.047 30 T CA 0.425 62.508 62.100 -0.029 0.000 0.944 30 T CB 0.823 69.674 68.868 -0.027 0.000 1.016 30 T HN 0.400 nan 8.240 nan 0.000 0.544 31 G N 1.577 110.362 108.800 -0.025 0.000 2.179 31 G HA2 -0.189 3.747 3.960 -0.042 0.000 0.220 31 G HA3 -0.189 3.747 3.960 -0.042 0.000 0.220 31 G C 0.168 175.059 174.900 -0.015 0.000 0.990 31 G CA -0.625 44.466 45.100 -0.016 0.000 0.646 31 G HN 0.550 nan 8.290 nan 0.000 0.517 32 R N 0.635 121.120 120.500 -0.026 0.000 2.543 32 R HA 0.427 4.742 4.340 -0.042 0.000 0.277 32 R C 0.528 176.815 176.300 -0.021 0.000 1.074 32 R CA -0.224 55.863 56.100 -0.022 0.000 1.076 32 R CB 0.407 30.681 30.300 -0.043 0.000 0.993 32 R HN 0.350 nan 8.270 nan 0.000 0.459 33 R N 1.239 121.738 120.500 -0.002 0.000 2.229 33 R HA 0.284 4.599 4.340 -0.042 0.000 0.328 33 R C -0.458 175.850 176.300 0.014 0.000 1.009 33 R CA -0.600 55.505 56.100 0.008 0.000 0.864 33 R CB 1.385 31.701 30.300 0.027 0.000 1.085 33 R HN 0.233 nan 8.270 nan 0.000 0.453 34 V N 5.505 125.424 119.914 0.007 0.000 2.461 34 V HA 0.241 4.336 4.120 -0.042 0.000 0.275 34 V C 0.281 176.412 176.094 0.062 0.000 1.047 34 V CA -0.166 62.139 62.300 0.008 0.000 0.955 34 V CB 1.339 33.145 31.823 -0.028 0.000 0.988 34 V HN 0.627 nan 8.190 nan 0.000 0.471 35 M N 5.998 125.650 119.600 0.086 0.000 2.294 35 M HA 0.531 4.986 4.480 -0.042 0.000 0.335 35 M C -0.880 175.508 176.300 0.146 0.000 1.079 35 M CA -0.803 54.608 55.300 0.186 0.000 0.982 35 M CB 1.468 34.161 32.600 0.154 0.000 1.651 35 M HN 0.494 nan 8.290 nan 0.000 0.437 36 L N 3.982 125.332 121.223 0.211 0.000 2.341 36 L HA 0.670 4.985 4.340 -0.042 0.000 0.278 36 L C -1.194 175.765 176.870 0.147 0.000 1.005 36 L CA -0.426 54.493 54.840 0.133 0.000 0.818 36 L CB 1.685 43.799 42.059 0.091 0.000 1.259 36 L HN 0.467 nan 8.230 nan 0.000 0.418 37 V N 6.663 126.610 119.914 0.055 0.000 2.284 37 V HA 0.425 4.520 4.120 -0.042 0.000 0.274 37 V C -2.276 173.794 176.094 -0.041 0.000 1.023 37 V CA -1.350 60.942 62.300 -0.013 0.000 0.808 37 V CB 1.036 32.842 31.823 -0.028 0.000 1.035 37 V HN 0.704 nan 8.190 nan 0.000 0.445 38 P HA 0.380 nan 4.420 nan 0.000 0.282 38 P C -0.098 177.210 177.300 0.014 0.000 1.262 38 P CA 0.195 63.282 63.100 -0.022 0.000 0.773 38 P CB 0.962 32.661 31.700 -0.002 0.000 0.879 39 T N -0.414 114.170 114.554 0.050 0.000 2.865 39 T HA 0.528 4.853 4.350 -0.042 0.000 0.294 39 T C 0.369 175.099 174.700 0.049 0.000 1.119 39 T CA -0.865 61.254 62.100 0.031 0.000 1.007 39 T CB 1.100 69.890 68.868 -0.129 0.000 1.225 39 T HN 0.138 nan 8.240 nan 0.000 0.515 40 M N 1.608 121.236 119.600 0.046 0.000 2.655 40 M HA 0.345 4.800 4.480 -0.042 0.000 0.311 40 M C 1.224 177.578 176.300 0.090 0.000 1.229 40 M CA 0.071 55.392 55.300 0.036 0.000 0.972 40 M CB -0.424 32.138 32.600 -0.062 0.000 1.366 40 M HN 1.227 nan 8.290 nan 0.000 0.500 41 G N 1.406 110.192 108.800 -0.023 0.000 2.645 41 G HA2 -0.127 3.808 3.960 -0.042 0.000 0.239 41 G HA3 -0.127 3.808 3.960 -0.042 0.000 0.239 41 G C 0.230 175.108 174.900 -0.036 0.000 1.331 41 G CA -0.056 45.019 45.100 -0.043 0.000 0.890 41 G HN 1.130 nan 8.290 nan 0.000 0.572 42 A N -2.061 120.760 122.820 0.002 0.000 2.610 42 A HA -0.043 4.252 4.320 -0.042 0.000 0.299 42 A C 0.717 178.294 177.584 -0.011 0.000 1.487 42 A CA 1.705 53.751 52.037 0.014 0.000 0.743 42 A CB -1.969 17.052 19.000 0.035 0.000 1.070 42 A HN 1.806 nan 8.150 nan 0.000 0.439 43 L N 1.068 122.237 121.223 -0.089 0.000 2.416 43 L HA 0.559 4.874 4.340 -0.042 0.000 0.272 43 L C 0.934 177.873 176.870 0.115 0.000 1.161 43 L CA 0.028 54.800 54.840 -0.114 0.000 0.845 43 L CB 0.419 42.402 42.059 -0.127 0.000 1.119 43 L HN 0.847 nan 8.230 nan 0.000 0.464 44 H N -0.691 118.609 119.070 0.383 0.000 3.024 44 H HA 0.323 4.854 4.556 -0.043 0.000 0.305 44 H C 0.290 175.690 175.328 0.119 0.000 1.506 44 H CA -0.969 55.178 56.048 0.166 0.000 1.324 44 H CB 0.537 30.355 29.762 0.093 0.000 1.925 44 H HN 0.363 nan 8.280 nan 0.000 0.661 45 E N 0.014 120.401 120.200 0.312 0.000 2.204 45 E HA -0.031 4.294 4.350 -0.042 0.000 0.195 45 E C 2.158 178.863 176.600 0.175 0.000 0.990 45 E CA 1.718 58.224 56.400 0.177 0.000 0.821 45 E CB -0.780 28.982 29.700 0.103 0.000 0.750 45 E HN 0.802 nan 8.360 nan 0.000 0.477 46 G N -0.727 108.269 108.800 0.327 0.000 2.446 46 G HA2 -0.309 3.626 3.960 -0.042 0.000 0.217 46 G HA3 -0.309 3.626 3.960 -0.042 0.000 0.217 46 G C 1.135 176.017 174.900 -0.031 0.000 1.168 46 G CA 1.254 46.444 45.100 0.151 0.000 0.771 46 G HN 0.416 nan 8.290 nan 0.000 0.551 47 H N 0.244 119.283 119.070 -0.052 0.000 2.353 47 H HA 0.053 4.584 4.556 -0.043 0.000 0.300 47 H C 2.598 177.903 175.328 -0.038 0.000 1.090 47 H CA 1.171 57.164 56.048 -0.093 0.000 1.327 47 H CB -0.156 29.485 29.762 -0.202 0.000 1.383 47 H HN 0.233 nan 8.280 nan 0.000 0.508 48 L N 0.098 121.379 121.223 0.097 0.000 2.191 48 L HA -0.135 4.181 4.340 -0.042 0.000 0.212 48 L C 2.711 179.596 176.870 0.026 0.000 1.103 48 L CA 0.645 55.515 54.840 0.051 0.000 0.769 48 L CB -0.524 41.565 42.059 0.050 0.000 0.908 48 L HN 0.371 nan 8.230 nan 0.000 0.438 49 A N 0.464 123.307 122.820 0.038 0.000 1.933 49 A HA -0.127 4.168 4.320 -0.042 0.000 0.218 49 A C 2.267 179.857 177.584 0.010 0.000 1.175 49 A CA 1.205 53.260 52.037 0.029 0.000 0.628 49 A CB -0.495 18.534 19.000 0.049 0.000 0.814 49 A HN 0.355 nan 8.150 nan 0.000 0.444 50 L N -0.659 120.575 121.223 0.018 0.000 2.017 50 L HA -0.155 4.160 4.340 -0.042 0.000 0.208 50 L C 2.529 179.292 176.870 -0.179 0.000 1.073 50 L CA 1.158 55.990 54.840 -0.014 0.000 0.745 50 L CB -0.852 41.236 42.059 0.048 0.000 0.894 50 L HN 0.227 nan 8.230 nan 0.000 0.432 51 V N 0.150 119.993 119.914 -0.117 0.000 2.287 51 V HA -0.317 3.778 4.120 -0.042 0.000 0.248 51 V C 2.667 178.656 176.094 -0.175 0.000 1.053 51 V CA 1.928 64.137 62.300 -0.151 0.000 1.027 51 V CB -0.664 31.120 31.823 -0.065 0.000 0.646 51 V HN 0.418 nan 8.190 nan 0.000 0.447 52 R N -0.029 120.408 120.500 -0.106 0.000 2.096 52 R HA -0.094 4.221 4.340 -0.042 0.000 0.235 52 R C 2.432 178.666 176.300 -0.110 0.000 1.127 52 R CA 1.396 57.447 56.100 -0.081 0.000 0.968 52 R CB -0.621 29.660 30.300 -0.032 0.000 0.861 52 R HN 0.546 nan 8.270 nan 0.000 0.440 53 A N 1.231 123.969 122.820 -0.137 0.000 1.902 53 A HA -0.136 4.159 4.320 -0.042 0.000 0.217 53 A C 2.357 179.747 177.584 -0.323 0.000 1.181 53 A CA 1.755 53.718 52.037 -0.123 0.000 0.623 53 A CB -0.651 18.354 19.000 0.008 0.000 0.818 53 A HN 0.403 nan 8.150 nan 0.000 0.443 54 A N -0.576 121.790 122.820 -0.757 0.000 1.898 54 A HA -0.124 4.171 4.320 -0.042 0.000 0.216 54 A C 2.129 179.538 177.584 -0.292 0.000 1.181 54 A CA 1.844 53.352 52.037 -0.881 0.000 0.620 54 A CB -0.418 18.018 19.000 -0.939 0.000 0.819 54 A HN 0.502 nan 8.150 nan 0.000 0.442 55 K N -0.180 120.097 120.400 -0.204 0.000 2.147 55 K HA -0.177 4.118 4.320 -0.042 0.000 0.205 55 K C 2.082 178.656 176.600 -0.044 0.000 1.049 55 K CA 1.544 57.776 56.287 -0.090 0.000 0.936 55 K CB -0.092 32.368 32.500 -0.067 0.000 0.722 55 K HN 0.631 nan 8.250 nan 0.000 0.446 56 R N -0.158 120.318 120.500 -0.040 0.000 2.323 56 R HA 0.052 4.367 4.340 -0.042 0.000 0.198 56 R C -0.067 176.247 176.300 0.024 0.000 0.988 56 R CA 0.113 56.212 56.100 -0.001 0.000 1.041 56 R CB -0.147 30.157 30.300 0.007 0.000 0.926 56 R HN -0.176 nan 8.270 nan 0.000 0.476 57 V N 3.648 123.583 119.914 0.034 0.000 2.479 57 V HA 0.141 4.236 4.120 -0.042 0.000 0.281 57 V C -2.032 174.088 176.094 0.044 0.000 1.031 57 V CA -1.681 60.659 62.300 0.067 0.000 1.038 57 V CB 0.665 32.559 31.823 0.119 0.000 0.981 57 V HN 0.183 nan 8.190 nan 0.000 0.478 58 P HA 0.205 nan 4.420 nan 0.000 0.264 58 P C 0.950 178.268 177.300 0.029 0.000 1.193 58 P CA 1.126 64.244 63.100 0.030 0.000 0.763 58 P CB 0.595 32.312 31.700 0.028 0.000 0.810 59 G N 2.043 110.859 108.800 0.026 0.000 2.162 59 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.260 59 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.260 59 G C 0.333 175.248 174.900 0.025 0.000 0.976 59 G CA 0.292 45.407 45.100 0.024 0.000 0.655 59 G HN 0.793 nan 8.290 nan 0.000 0.533 60 S N -1.124 114.593 115.700 0.028 0.000 2.568 60 S HA 0.539 4.984 4.470 -0.042 0.000 0.282 60 S C 0.315 174.932 174.600 0.027 0.000 1.338 60 S CA 0.065 58.282 58.200 0.029 0.000 1.045 60 S CB 2.413 65.627 63.200 0.023 0.000 0.873 60 S HN 1.646 nan 8.310 nan 0.000 0.516 61 V N 3.661 123.588 119.914 0.021 0.000 2.495 61 V HA 0.590 4.685 4.120 -0.042 0.000 0.298 61 V C -0.697 175.414 176.094 0.029 0.000 1.031 61 V CA -0.738 61.582 62.300 0.033 0.000 0.871 61 V CB 1.664 33.486 31.823 -0.001 0.000 0.988 61 V HN 0.891 nan 8.190 nan 0.000 0.432 62 V N 7.304 127.242 119.914 0.040 0.000 2.394 62 V HA 0.449 4.544 4.120 -0.042 0.000 0.282 62 V C -0.133 175.991 176.094 0.051 0.000 1.031 62 V CA -0.421 61.889 62.300 0.017 0.000 0.881 62 V CB 1.654 33.460 31.823 -0.028 0.000 0.982 62 V HN 0.678 nan 8.190 nan 0.000 0.451 63 V N 6.073 126.017 119.914 0.051 0.000 2.357 63 V HA 0.411 4.506 4.120 -0.042 0.000 0.284 63 V C -0.126 176.017 176.094 0.081 0.000 1.018 63 V CA -0.545 61.804 62.300 0.082 0.000 0.841 63 V CB 1.743 33.607 31.823 0.068 0.000 0.991 63 V HN 0.598 nan 8.190 nan 0.000 0.437 64 V N 4.794 124.762 119.914 0.091 0.000 2.370 64 V HA 0.460 4.555 4.120 -0.042 0.000 0.283 64 V C 0.407 176.575 176.094 0.123 0.000 1.023 64 V CA -0.359 61.984 62.300 0.071 0.000 0.857 64 V CB 1.926 33.767 31.823 0.030 0.000 0.985 64 V HN 0.988 nan 8.190 nan 0.000 0.443 65 S N 5.950 121.730 115.700 0.134 0.000 2.541 65 S HA 0.795 5.240 4.470 -0.042 0.000 0.283 65 S C -0.689 173.953 174.600 0.070 0.000 1.196 65 S CA -0.625 57.667 58.200 0.155 0.000 1.062 65 S CB 1.301 64.643 63.200 0.236 0.000 1.009 65 S HN 0.504 nan 8.310 nan 0.000 0.502 66 I N 3.160 123.750 120.570 0.032 0.000 2.439 66 I HA 0.539 4.684 4.170 -0.042 0.000 0.283 66 I C -1.381 174.798 176.117 0.104 0.000 1.023 66 I CA -0.450 60.873 61.300 0.039 0.000 1.100 66 I CB 1.444 39.450 38.000 0.011 0.000 1.238 66 I HN 0.719 nan 8.210 nan 0.000 0.445 67 F N 6.926 126.835 119.950 -0.069 0.000 2.722 67 F HA 0.394 4.894 4.527 -0.044 0.000 0.336 67 F C -1.321 174.471 175.800 -0.013 0.000 1.216 67 F CA -0.720 57.239 58.000 -0.068 0.000 1.065 67 F CB 1.304 40.241 39.000 -0.106 0.000 1.325 67 F HN 0.001 nan 8.300 nan 0.000 0.524 68 V N 5.488 125.094 119.914 -0.513 0.000 2.338 68 V HA 0.142 4.237 4.120 -0.042 0.000 0.255 68 V C 0.085 175.728 176.094 -0.751 0.000 1.082 68 V CA -0.465 61.547 62.300 -0.480 0.000 0.951 68 V CB 0.339 31.968 31.823 -0.323 0.000 1.102 68 V HN 0.651 nan 8.190 nan 0.000 0.489 69 N N 8.029 126.428 118.700 -0.502 0.000 2.399 69 N HA 0.220 4.935 4.740 -0.042 0.000 0.259 69 N C -1.458 174.044 175.510 -0.014 0.000 1.160 69 N CA -1.825 50.986 53.050 -0.398 0.000 0.946 69 N CB 1.516 40.016 38.487 0.022 0.000 1.156 69 N HN 0.197 nan 8.380 nan 0.000 0.489 70 P HA -0.161 nan 4.420 nan 0.000 0.219 70 P C 1.374 178.703 177.300 0.048 0.000 1.146 70 P CA 1.091 64.173 63.100 -0.031 0.000 0.808 70 P CB 0.106 31.736 31.700 -0.116 0.000 0.779 71 M N -0.014 119.561 119.600 -0.042 0.000 2.394 71 M HA -0.144 4.311 4.480 -0.042 0.000 0.264 71 M C 1.684 177.975 176.300 -0.015 0.000 1.073 71 M CA 1.512 56.764 55.300 -0.081 0.000 1.111 71 M CB -0.283 32.235 32.600 -0.136 0.000 1.401 71 M HN -0.032 nan 8.290 nan 0.000 0.448 72 Q N -0.770 119.027 119.800 -0.005 0.000 2.320 72 Q HA 0.121 4.436 4.340 -0.042 0.000 0.201 72 Q C -0.681 175.217 176.000 -0.169 0.000 0.910 72 Q CA -0.114 55.592 55.803 -0.161 0.000 0.946 72 Q CB 0.001 28.538 28.738 -0.334 0.000 1.062 72 Q HN 0.313 nan 8.270 nan 0.000 0.503 73 F N 0.727 120.662 119.950 -0.025 0.000 2.458 73 F HA 0.650 5.153 4.527 -0.040 0.000 0.330 73 F C 0.835 176.621 175.800 -0.024 0.000 1.082 73 F CA -0.757 57.233 58.000 -0.016 0.000 0.995 73 F CB 1.603 40.575 39.000 -0.047 0.000 1.170 73 F HN -0.017 nan 8.300 nan 0.000 0.478 74 G N 0.470 109.362 108.800 0.154 0.000 2.434 74 G HA2 0.592 4.527 3.960 -0.042 0.000 0.330 74 G HA3 0.592 4.527 3.960 -0.042 0.000 0.330 74 G C -0.770 174.181 174.900 0.084 0.000 1.155 74 G CA -0.815 44.335 45.100 0.084 0.000 0.917 74 G HN 0.910 nan 8.290 nan 0.000 0.493 75 A N 0.009 122.855 122.820 0.043 0.000 2.536 75 A HA 0.477 4.772 4.320 -0.042 0.000 0.234 75 A C 1.672 179.271 177.584 0.026 0.000 1.076 75 A CA 0.838 52.889 52.037 0.024 0.000 0.769 75 A CB -0.050 18.956 19.000 0.008 0.000 1.020 75 A HN 1.311 nan 8.150 nan 0.000 0.508 76 G N 0.032 108.841 108.800 0.015 0.000 2.679 76 G HA2 0.373 4.308 3.960 -0.042 0.000 0.214 76 G HA3 0.373 4.308 3.960 -0.042 0.000 0.214 76 G C 1.106 175.998 174.900 -0.012 0.000 1.315 76 G CA 1.574 46.674 45.100 -0.001 0.000 0.836 76 G HN 2.168 nan 8.290 nan 0.000 0.580 77 G N -0.661 108.125 108.800 -0.023 0.000 2.893 77 G HA2 -0.172 3.763 3.960 -0.042 0.000 0.160 77 G HA3 -0.172 3.763 3.960 -0.042 0.000 0.160 77 G C 0.906 175.801 174.900 -0.007 0.000 2.432 77 G CA 0.827 45.919 45.100 -0.012 0.000 1.388 77 G HN 0.252 nan 8.290 nan 0.000 0.415 78 D N 0.603 121.033 120.400 0.051 0.000 2.144 78 D HA 0.007 4.622 4.640 -0.042 0.000 0.199 78 D C 2.503 178.800 176.300 -0.003 0.000 0.984 78 D CA 1.270 55.355 54.000 0.141 0.000 0.834 78 D CB -0.022 40.984 40.800 0.344 0.000 0.955 78 D HN 0.226 nan 8.370 nan 0.000 0.465 79 L N 1.215 122.282 121.223 -0.260 0.000 2.017 79 L HA -0.138 4.177 4.340 -0.042 0.000 0.208 79 L C 1.380 178.021 176.870 -0.381 0.000 1.073 79 L CA 1.871 56.251 54.840 -0.766 0.000 0.745 79 L CB -0.559 41.148 42.059 -0.586 0.000 0.894 79 L HN -0.144 nan 8.230 nan 0.000 0.432 80 D N -0.279 120.007 120.400 -0.190 0.000 2.219 80 D HA -0.071 4.544 4.640 -0.042 0.000 0.205 80 D C 2.003 178.270 176.300 -0.054 0.000 0.970 80 D CA 1.306 55.242 54.000 -0.106 0.000 0.851 80 D CB 0.052 40.808 40.800 -0.073 0.000 0.943 80 D HN 0.514 nan 8.370 nan 0.000 0.488 81 A N -0.310 122.488 122.820 -0.036 0.000 2.169 81 A HA -0.066 4.229 4.320 -0.042 0.000 0.212 81 A C 0.681 178.303 177.584 0.064 0.000 1.153 81 A CA -0.191 51.839 52.037 -0.012 0.000 0.756 81 A CB -0.443 18.525 19.000 -0.054 0.000 0.813 81 A HN 0.163 nan 8.150 nan 0.000 0.471 82 Y N 2.348 122.636 120.300 -0.020 0.000 2.526 82 Y HA 0.248 4.772 4.550 -0.042 0.000 0.330 82 Y C -1.963 173.990 175.900 0.089 0.000 1.156 82 Y CA -2.197 55.950 58.100 0.079 0.000 1.419 82 Y CB 0.491 38.965 38.460 0.024 0.000 1.250 82 Y HN 0.162 nan 8.280 nan 0.000 0.540 83 P HA 0.119 nan 4.420 nan 0.000 0.267 83 P C -1.316 176.004 177.300 0.034 0.000 1.205 83 P CA 0.179 63.235 63.100 -0.072 0.000 0.765 83 P CB 0.562 32.161 31.700 -0.168 0.000 0.828 84 R N 1.583 122.114 120.500 0.051 0.000 2.409 84 R HA 0.482 4.797 4.340 -0.042 0.000 0.313 84 R C -0.046 176.273 176.300 0.030 0.000 0.953 84 R CA -0.426 55.711 56.100 0.061 0.000 0.849 84 R CB 1.288 31.624 30.300 0.060 0.000 1.171 84 R HN 0.438 nan 8.270 nan 0.000 0.458 85 T N -0.943 113.626 114.554 0.025 0.000 3.585 85 T HA 0.236 4.561 4.350 -0.042 0.000 0.252 85 T C -2.090 172.616 174.700 0.009 0.000 1.382 85 T CA -1.522 60.585 62.100 0.012 0.000 1.584 85 T CB 0.920 69.791 68.868 0.004 0.000 0.892 85 T HN 0.228 nan 8.240 nan 0.000 0.671 86 P HA -0.008 nan 4.420 nan 0.000 0.219 86 P C 1.079 178.380 177.300 0.002 0.000 1.150 86 P CA 0.865 63.970 63.100 0.007 0.000 0.814 86 P CB 0.273 31.980 31.700 0.011 0.000 0.787 87 D N 0.168 120.569 120.400 0.002 0.000 2.097 87 D HA -0.145 4.470 4.640 -0.042 0.000 0.195 87 D C 1.410 177.710 176.300 -0.001 0.000 0.989 87 D CA 1.140 55.139 54.000 -0.000 0.000 0.827 87 D CB -0.415 40.385 40.800 0.000 0.000 0.966 87 D HN 0.157 nan 8.370 nan 0.000 0.456 88 D N 1.095 121.495 120.400 0.000 0.000 2.117 88 D HA -0.125 4.490 4.640 -0.042 0.000 0.197 88 D C 1.593 177.892 176.300 -0.002 0.000 0.987 88 D CA 0.819 54.820 54.000 0.001 0.000 0.829 88 D CB -0.306 40.496 40.800 0.004 0.000 0.961 88 D HN 0.154 nan 8.370 nan 0.000 0.460 89 D N 0.605 121.001 120.400 -0.006 0.000 2.106 89 D HA -0.125 4.490 4.640 -0.042 0.000 0.191 89 D C 2.388 178.680 176.300 -0.013 0.000 0.997 89 D CA 0.575 54.565 54.000 -0.017 0.000 0.834 89 D CB -0.507 40.279 40.800 -0.024 0.000 0.956 89 D HN 0.229 nan 8.370 nan 0.000 0.448 90 L N 0.537 121.754 121.223 -0.010 0.000 2.083 90 L HA -0.124 4.191 4.340 -0.042 0.000 0.209 90 L C 2.537 179.402 176.870 -0.009 0.000 1.083 90 L CA 0.994 55.829 54.840 -0.010 0.000 0.752 90 L CB -0.451 41.602 42.059 -0.010 0.000 0.899 90 L HN -0.019 nan 8.230 nan 0.000 0.433 91 A N -0.227 122.589 122.820 -0.007 0.000 1.877 91 A HA -0.253 4.042 4.320 -0.042 0.000 0.216 91 A C 2.239 179.821 177.584 -0.003 0.000 1.186 91 A CA 1.588 53.622 52.037 -0.006 0.000 0.620 91 A CB -0.477 18.521 19.000 -0.004 0.000 0.822 91 A HN 0.477 nan 8.150 nan 0.000 0.443 92 Q N -0.449 119.351 119.800 -0.001 0.000 2.124 92 Q HA -0.104 4.211 4.340 -0.042 0.000 0.202 92 Q C 2.091 178.091 176.000 -0.000 0.000 0.977 92 Q CA 1.420 57.224 55.803 0.003 0.000 0.850 92 Q CB -0.352 28.390 28.738 0.008 0.000 0.901 92 Q HN 0.698 nan 8.270 nan 0.000 0.429 93 L N 0.059 121.279 121.223 -0.004 0.000 2.056 93 L HA -0.159 4.156 4.340 -0.042 0.000 0.207 93 L C 2.508 179.376 176.870 -0.004 0.000 1.078 93 L CA 1.033 55.870 54.840 -0.004 0.000 0.749 93 L CB -0.425 41.633 42.059 -0.003 0.000 0.901 93 L HN 0.167 nan 8.230 nan 0.000 0.433 94 R N 0.293 120.788 120.500 -0.007 0.000 2.083 94 R HA -0.177 4.138 4.340 -0.042 0.000 0.237 94 R C 2.411 178.706 176.300 -0.008 0.000 1.137 94 R CA 1.537 57.631 56.100 -0.010 0.000 0.951 94 R CB -0.571 29.720 30.300 -0.014 0.000 0.851 94 R HN 0.361 nan 8.270 nan 0.000 0.434 95 A N 1.064 123.881 122.820 -0.005 0.000 2.019 95 A HA -0.135 4.160 4.320 -0.042 0.000 0.219 95 A C 1.607 179.190 177.584 -0.002 0.000 1.164 95 A CA 1.248 53.283 52.037 -0.003 0.000 0.644 95 A CB -0.081 18.919 19.000 0.000 0.000 0.805 95 A HN 0.173 nan 8.150 nan 0.000 0.449 96 E N -1.273 118.926 120.200 -0.002 0.000 2.479 96 E HA 0.174 4.499 4.350 -0.042 0.000 0.193 96 E C 1.181 177.778 176.600 -0.005 0.000 1.049 96 E CA 0.619 57.017 56.400 -0.004 0.000 0.870 96 E CB -0.162 29.535 29.700 -0.006 0.000 0.944 96 E HN 0.756 nan 8.360 nan 0.000 0.492 97 G N 1.486 110.284 108.800 -0.003 0.000 2.160 97 G HA2 -0.285 3.650 3.960 -0.042 0.000 0.251 97 G HA3 -0.285 3.650 3.960 -0.042 0.000 0.251 97 G C 0.452 175.358 174.900 0.010 0.000 1.008 97 G CA 0.412 45.512 45.100 0.001 0.000 0.724 97 G HN 0.174 nan 8.290 nan 0.000 0.514 98 V N -0.012 119.907 119.914 0.009 0.000 2.655 98 V HA 0.194 4.289 4.120 -0.042 0.000 0.300 98 V C 1.416 177.536 176.094 0.044 0.000 1.044 98 V CA 1.068 63.382 62.300 0.024 0.000 1.095 98 V CB 1.370 33.202 31.823 0.016 0.000 0.952 98 V HN 0.543 nan 8.190 nan 0.000 0.485 99 E N 3.615 123.870 120.200 0.093 0.000 2.364 99 E HA 0.303 4.628 4.350 -0.042 0.000 0.196 99 E C -0.203 176.517 176.600 0.200 0.000 0.990 99 E CA 0.363 56.847 56.400 0.140 0.000 0.886 99 E CB 0.579 30.443 29.700 0.273 0.000 0.866 99 E HN 0.604 nan 8.360 nan 0.000 0.493 100 I N 0.870 121.553 120.570 0.189 0.000 2.534 100 I HA 0.401 4.546 4.170 -0.042 0.000 0.288 100 I C -1.012 175.194 176.117 0.149 0.000 1.077 100 I CA -0.933 60.495 61.300 0.212 0.000 1.051 100 I CB 2.070 40.246 38.000 0.295 0.000 1.234 100 I HN -0.136 nan 8.210 nan 0.000 0.425 101 A N 6.010 128.902 122.820 0.119 0.000 2.318 101 A HA 0.722 5.017 4.320 -0.042 0.000 0.324 101 A C -1.289 176.442 177.584 0.244 0.000 1.170 101 A CA -0.337 51.778 52.037 0.129 0.000 0.810 101 A CB 0.912 19.943 19.000 0.052 0.000 1.198 101 A HN 0.536 nan 8.150 nan 0.000 0.484 102 F N 3.659 123.655 119.950 0.077 0.000 2.375 102 F HA 0.550 5.051 4.527 -0.044 0.000 0.361 102 F C 0.403 176.241 175.800 0.062 0.000 1.117 102 F CA -0.809 57.246 58.000 0.090 0.000 1.037 102 F CB 1.662 40.705 39.000 0.072 0.000 1.192 102 F HN 0.452 nan 8.300 nan 0.000 0.452 103 T N 5.424 119.872 114.554 -0.176 0.000 3.401 103 T HA 0.443 4.768 4.350 -0.042 0.000 0.341 103 T C -2.953 171.559 174.700 -0.315 0.000 1.674 103 T CA -1.834 60.134 62.100 -0.220 0.000 1.600 103 T CB 0.390 69.233 68.868 -0.041 0.000 0.974 103 T HN 0.346 nan 8.240 nan 0.000 0.672 104 P HA 0.251 nan 4.420 nan 0.000 0.274 104 P C 0.477 177.642 177.300 -0.226 0.000 1.237 104 P CA -0.044 62.737 63.100 -0.532 0.000 0.793 104 P CB 0.829 31.971 31.700 -0.930 0.000 0.977 105 T N -2.181 112.309 114.554 -0.107 0.000 2.882 105 T HA 0.143 4.468 4.350 -0.042 0.000 0.287 105 T C 1.375 176.136 174.700 0.101 0.000 1.014 105 T CA -0.147 61.977 62.100 0.040 0.000 1.049 105 T CB -0.329 68.562 68.868 0.039 0.000 1.001 105 T HN 0.299 nan 8.240 nan 0.000 0.525 106 T N 1.587 116.315 114.554 0.290 0.000 2.720 106 T HA -0.069 4.256 4.350 -0.042 0.000 0.268 106 T C 2.374 177.216 174.700 0.236 0.000 1.037 106 T CA 1.497 63.833 62.100 0.392 0.000 1.144 106 T CB -0.836 68.222 68.868 0.316 0.000 0.864 106 T HN 0.818 nan 8.240 nan 0.000 0.444 107 A N 1.286 124.188 122.820 0.136 0.000 1.933 107 A HA 0.139 4.434 4.320 -0.042 0.000 0.218 107 A C 2.588 180.198 177.584 0.044 0.000 1.175 107 A CA 1.808 53.902 52.037 0.094 0.000 0.628 107 A CB -0.941 18.098 19.000 0.065 0.000 0.814 107 A HN 0.518 nan 8.150 nan 0.000 0.444 108 A N -1.369 121.449 122.820 -0.004 0.000 1.968 108 A HA 0.028 4.323 4.320 -0.042 0.000 0.217 108 A C 2.110 179.618 177.584 -0.127 0.000 1.169 108 A CA 1.615 53.623 52.037 -0.049 0.000 0.638 108 A CB -0.333 18.637 19.000 -0.050 0.000 0.812 108 A HN 0.424 nan 8.150 nan 0.000 0.446 109 M N -2.082 117.381 119.600 -0.228 0.000 2.287 109 M HA 0.105 4.560 4.480 -0.042 0.000 0.266 109 M C -0.030 175.928 176.300 -0.569 0.000 1.079 109 M CA 1.137 56.142 55.300 -0.492 0.000 1.146 109 M CB -0.622 31.487 32.600 -0.818 0.000 1.374 109 M HN 0.444 nan 8.290 nan 0.000 0.435 110 Y N 0.122 120.446 120.300 0.040 0.000 2.480 110 Y HA 0.286 4.810 4.550 -0.042 0.000 0.356 110 Y C -1.486 174.439 175.900 0.041 0.000 0.922 110 Y CA -2.281 55.853 58.100 0.057 0.000 1.146 110 Y CB -0.374 38.142 38.460 0.093 0.000 1.185 110 Y HN 0.133 nan 8.280 nan 0.000 0.624 111 P HA -0.098 nan 4.420 nan 0.000 0.223 111 P C 0.234 177.584 177.300 0.083 0.000 1.151 111 P CA 1.466 64.614 63.100 0.079 0.000 0.787 111 P CB 0.615 32.337 31.700 0.037 0.000 0.788 112 D N -0.603 119.857 120.400 0.100 0.000 2.462 112 D HA 0.222 4.837 4.640 -0.042 0.000 0.221 112 D C 1.306 177.664 176.300 0.098 0.000 1.173 112 D CA 0.393 54.443 54.000 0.083 0.000 0.831 112 D CB 0.883 41.722 40.800 0.064 0.000 1.001 112 D HN 0.103 nan 8.370 nan 0.000 0.499 113 G N 1.524 110.403 108.800 0.132 0.000 2.552 113 G HA2 -0.296 3.639 3.960 -0.042 0.000 0.265 113 G HA3 -0.296 3.639 3.960 -0.042 0.000 0.265 113 G C -0.182 174.787 174.900 0.114 0.000 1.234 113 G CA -0.589 44.569 45.100 0.097 0.000 0.944 113 G HN 0.280 nan 8.290 nan 0.000 0.568 114 L N 1.584 122.830 121.223 0.038 0.000 2.268 114 L HA 0.506 4.821 4.340 -0.042 0.000 0.289 114 L C 1.384 178.290 176.870 0.059 0.000 1.064 114 L CA -0.210 54.657 54.840 0.045 0.000 0.824 114 L CB 1.163 43.215 42.059 -0.011 0.000 1.202 114 L HN 0.773 nan 8.230 nan 0.000 0.433 115 R N 1.353 121.903 120.500 0.084 0.000 1.895 115 R HA 0.287 4.602 4.340 -0.042 0.000 0.129 115 R C 0.018 176.352 176.300 0.058 0.000 2.021 115 R CA -0.206 55.930 56.100 0.060 0.000 1.709 115 R CB 0.423 30.757 30.300 0.057 0.000 1.397 115 R HN 0.449 nan 8.270 nan 0.000 0.484 116 T N 1.816 116.405 114.554 0.057 0.000 2.851 116 T HA 0.270 4.595 4.350 -0.042 0.000 0.298 116 T C -0.138 174.607 174.700 0.074 0.000 0.977 116 T CA -0.081 62.048 62.100 0.048 0.000 1.126 116 T CB 1.209 70.093 68.868 0.027 0.000 0.916 116 T HN 0.581 nan 8.240 nan 0.000 0.529 117 T N -1.088 113.511 114.554 0.075 0.000 2.865 117 T HA 0.639 4.964 4.350 -0.042 0.000 0.294 117 T C -0.549 174.218 174.700 0.112 0.000 1.119 117 T CA -0.880 61.280 62.100 0.100 0.000 1.007 117 T CB 0.996 69.918 68.868 0.090 0.000 1.225 117 T HN 0.270 nan 8.240 nan 0.000 0.515 118 V N 1.839 121.837 119.914 0.139 0.000 2.465 118 V HA 0.478 4.573 4.120 -0.042 0.000 0.279 118 V C 0.075 176.243 176.094 0.123 0.000 1.045 118 V CA -0.495 61.915 62.300 0.184 0.000 0.938 118 V CB 1.110 33.058 31.823 0.208 0.000 0.986 118 V HN 0.987 nan 8.190 nan 0.000 0.467 119 Q N 6.696 126.570 119.800 0.124 0.000 2.398 119 Q HA 0.449 4.764 4.340 -0.042 0.000 0.251 119 Q C -2.466 173.556 176.000 0.037 0.000 0.999 119 Q CA -1.285 54.563 55.803 0.075 0.000 0.874 119 Q CB 1.301 30.081 28.738 0.070 0.000 1.215 119 Q HN 0.558 nan 8.270 nan 0.000 0.470 120 P HA 0.233 nan 4.420 nan 0.000 0.273 120 P C 0.001 177.274 177.300 -0.045 0.000 1.250 120 P CA -0.386 62.688 63.100 -0.043 0.000 0.793 120 P CB 0.606 32.289 31.700 -0.028 0.000 1.011 121 G N 0.685 109.434 108.800 -0.085 0.000 2.631 121 G HA2 0.145 4.080 3.960 -0.042 0.000 0.271 121 G HA3 0.145 4.080 3.960 -0.042 0.000 0.271 121 G C -1.575 173.291 174.900 -0.056 0.000 1.302 121 G CA -0.752 44.306 45.100 -0.071 0.000 1.002 121 G HN 0.323 nan 8.290 nan 0.000 0.519 122 P HA -0.090 nan 4.420 nan 0.000 0.221 122 P C 1.981 179.253 177.300 -0.048 0.000 1.145 122 P CA 0.151 63.230 63.100 -0.035 0.000 0.795 122 P CB 0.096 31.775 31.700 -0.034 0.000 0.775 123 L N -0.018 121.154 121.223 -0.084 0.000 2.127 123 L HA -0.096 4.219 4.340 -0.042 0.000 0.211 123 L C 2.089 178.891 176.870 -0.114 0.000 1.089 123 L CA 1.804 56.574 54.840 -0.116 0.000 0.757 123 L CB -1.442 40.513 42.059 -0.174 0.000 0.899 123 L HN -0.094 nan 8.230 nan 0.000 0.434 124 A N -0.817 121.953 122.820 -0.084 0.000 2.121 124 A HA 0.054 4.349 4.320 -0.042 0.000 0.218 124 A C 2.281 179.970 177.584 0.176 0.000 1.154 124 A CA 1.236 53.310 52.037 0.063 0.000 0.679 124 A CB -0.835 18.234 19.000 0.114 0.000 0.795 124 A HN 0.533 nan 8.150 nan 0.000 0.458 125 A N -0.733 122.131 122.820 0.074 0.000 2.208 125 A HA 0.223 4.518 4.320 -0.042 0.000 0.209 125 A C 0.760 178.375 177.584 0.052 0.000 1.161 125 A CA 0.171 52.248 52.037 0.067 0.000 0.782 125 A CB 0.006 19.025 19.000 0.032 0.000 0.816 125 A HN 0.595 nan 8.150 nan 0.000 0.477 126 E N -1.234 118.987 120.200 0.035 0.000 2.264 126 E HA 0.612 4.937 4.350 -0.042 0.000 0.260 126 E C 0.198 176.786 176.600 -0.020 0.000 0.961 126 E CA -0.744 55.647 56.400 -0.017 0.000 0.834 126 E CB 1.199 30.864 29.700 -0.059 0.000 1.230 126 E HN 0.191 nan 8.360 nan 0.000 0.412 127 L N -0.101 121.032 121.223 -0.150 0.000 5.531 127 L HA -0.430 3.885 4.340 -0.042 0.000 0.053 127 L C 1.747 178.627 176.870 0.017 0.000 2.831 127 L CA 1.286 55.923 54.840 -0.339 0.000 1.552 127 L CB -1.118 40.708 42.059 -0.388 0.000 2.889 127 L HN 0.629 nan 8.230 nan 0.000 0.964 128 E N 0.513 120.840 120.200 0.212 0.000 2.160 128 E HA -0.147 4.178 4.350 -0.042 0.000 0.195 128 E C 1.853 178.549 176.600 0.159 0.000 0.991 128 E CA 1.585 58.138 56.400 0.255 0.000 0.810 128 E CB -0.410 29.479 29.700 0.315 0.000 0.742 128 E HN 0.751 nan 8.360 nan 0.000 0.466 129 G N 0.352 109.321 108.800 0.282 0.000 2.650 129 G HA2 -0.049 3.886 3.960 -0.042 0.000 0.214 129 G HA3 -0.049 3.886 3.960 -0.042 0.000 0.214 129 G C 1.541 176.504 174.900 0.106 0.000 1.136 129 G CA 0.593 45.823 45.100 0.216 0.000 0.789 129 G HN 0.365 nan 8.290 nan 0.000 0.536 130 G N 2.122 110.971 108.800 0.081 0.000 2.511 130 G HA2 -0.158 3.777 3.960 -0.042 0.000 0.216 130 G HA3 -0.158 3.777 3.960 -0.042 0.000 0.216 130 G C 0.476 175.401 174.900 0.042 0.000 1.218 130 G CA 1.293 46.424 45.100 0.051 0.000 0.788 130 G HN 0.477 nan 8.290 nan 0.000 0.560 131 P HA 0.110 nan 4.420 nan 0.000 0.245 131 P C 0.417 177.721 177.300 0.007 0.000 1.206 131 P CA 0.448 63.561 63.100 0.022 0.000 0.781 131 P CB 0.427 32.141 31.700 0.022 0.000 0.994 132 R N 0.692 121.194 120.500 0.003 0.000 2.738 132 R HA 0.225 4.540 4.340 -0.042 0.000 0.280 132 R C -1.842 174.471 176.300 0.021 0.000 1.456 132 R CA -1.305 54.785 56.100 -0.016 0.000 1.612 132 R CB 0.898 31.138 30.300 -0.100 0.000 1.286 132 R HN 0.064 nan 8.270 nan 0.000 0.660 133 P HA -0.129 nan 4.420 nan 0.000 0.225 133 P C 0.965 178.299 177.300 0.057 0.000 1.148 133 P CA 1.309 64.442 63.100 0.054 0.000 0.779 133 P CB 0.306 32.030 31.700 0.040 0.000 0.780 134 T N -5.884 108.692 114.554 0.037 0.000 3.069 134 T HA 0.037 4.362 4.350 -0.042 0.000 0.252 134 T C 1.672 176.369 174.700 -0.004 0.000 1.053 134 T CA 0.085 62.200 62.100 0.025 0.000 0.964 134 T CB -0.964 67.912 68.868 0.014 0.000 1.005 134 T HN 0.047 nan 8.240 nan 0.000 0.532 135 H N 1.278 120.263 119.070 -0.142 0.000 2.289 135 H HA -0.040 4.491 4.556 -0.042 0.000 0.296 135 H C 1.266 176.420 175.328 -0.291 0.000 1.091 135 H CA 1.915 57.781 56.048 -0.303 0.000 1.274 135 H CB -0.630 28.815 29.762 -0.528 0.000 1.364 135 H HN 0.407 nan 8.280 nan 0.000 0.490 136 F N 0.103 119.945 119.950 -0.181 0.000 2.367 136 F HA 0.137 4.641 4.527 -0.039 0.000 0.298 136 F C 2.703 178.411 175.800 -0.153 0.000 1.094 136 F CA 0.787 58.646 58.000 -0.236 0.000 1.409 136 F CB -0.832 38.112 39.000 -0.093 0.000 1.064 136 F HN 0.358 nan 8.300 nan 0.000 0.528 137 A N 0.440 123.298 122.820 0.064 0.000 1.908 137 A HA -0.096 4.200 4.320 -0.042 0.000 0.218 137 A C 2.622 180.220 177.584 0.023 0.000 1.181 137 A CA 1.847 53.913 52.037 0.048 0.000 0.627 137 A CB -1.550 17.478 19.000 0.047 0.000 0.818 137 A HN 0.390 nan 8.150 nan 0.000 0.445 138 G N -0.598 108.177 108.800 -0.043 0.000 2.440 138 G HA2 -0.133 3.802 3.960 -0.042 0.000 0.218 138 G HA3 -0.133 3.802 3.960 -0.042 0.000 0.218 138 G C 1.517 176.409 174.900 -0.013 0.000 1.154 138 G CA 1.333 46.412 45.100 -0.035 0.000 0.767 138 G HN 0.333 nan 8.290 nan 0.000 0.552 139 V N 0.946 120.789 119.914 -0.119 0.000 2.270 139 V HA -0.076 4.019 4.120 -0.042 0.000 0.245 139 V C 2.888 179.012 176.094 0.050 0.000 1.043 139 V CA 1.323 63.593 62.300 -0.051 0.000 1.014 139 V CB -0.443 31.326 31.823 -0.089 0.000 0.645 139 V HN 0.319 nan 8.190 nan 0.000 0.447 140 L N -0.321 120.930 121.223 0.046 0.000 2.141 140 L HA -0.152 4.163 4.340 -0.042 0.000 0.209 140 L C 2.590 179.523 176.870 0.104 0.000 1.094 140 L CA 1.776 56.646 54.840 0.049 0.000 0.763 140 L CB -1.063 41.005 42.059 0.015 0.000 0.908 140 L HN 0.395 nan 8.230 nan 0.000 0.437 141 T N -0.570 114.059 114.554 0.125 0.000 2.737 141 T HA -0.174 4.151 4.350 -0.042 0.000 0.265 141 T C 1.928 176.734 174.700 0.176 0.000 1.038 141 T CA 1.303 63.502 62.100 0.164 0.000 1.144 141 T CB -0.210 68.771 68.868 0.188 0.000 0.866 141 T HN 0.102 nan 8.240 nan 0.000 0.434 142 V N 1.199 121.238 119.914 0.208 0.000 2.427 142 V HA -0.109 3.986 4.120 -0.042 0.000 0.248 142 V C 2.450 178.654 176.094 0.183 0.000 1.051 142 V CA 1.351 63.784 62.300 0.221 0.000 1.048 142 V CB -0.334 31.687 31.823 0.330 0.000 0.666 142 V HN 0.325 nan 8.190 nan 0.000 0.456 143 V N -0.222 119.803 119.914 0.185 0.000 2.427 143 V HA -0.181 3.914 4.120 -0.042 0.000 0.248 143 V C 2.377 178.569 176.094 0.163 0.000 1.051 143 V CA 1.944 64.369 62.300 0.207 0.000 1.048 143 V CB -0.516 31.440 31.823 0.222 0.000 0.666 143 V HN 0.578 nan 8.190 nan 0.000 0.456 144 L N 0.414 121.723 121.223 0.142 0.000 2.012 144 L HA -0.200 4.115 4.340 -0.042 0.000 0.210 144 L C 2.390 179.318 176.870 0.097 0.000 1.073 144 L CA 2.066 56.987 54.840 0.135 0.000 0.748 144 L CB -0.704 41.457 42.059 0.170 0.000 0.891 144 L HN 0.209 nan 8.230 nan 0.000 0.431 145 K N -0.771 119.678 120.400 0.081 0.000 2.057 145 K HA -0.149 4.146 4.320 -0.042 0.000 0.207 145 K C 2.090 178.717 176.600 0.045 0.000 1.049 145 K CA 1.769 58.076 56.287 0.034 0.000 0.931 145 K CB -0.351 32.139 32.500 -0.017 0.000 0.714 145 K HN 0.335 nan 8.250 nan 0.000 0.440 146 L N 0.803 122.080 121.223 0.091 0.000 2.046 146 L HA -0.197 4.118 4.340 -0.042 0.000 0.208 146 L C 2.301 179.217 176.870 0.078 0.000 1.077 146 L CA 1.081 55.995 54.840 0.124 0.000 0.747 146 L CB -0.434 41.733 42.059 0.180 0.000 0.896 146 L HN 0.194 nan 8.230 nan 0.000 0.432 147 L N -0.801 120.474 121.223 0.087 0.000 2.083 147 L HA -0.219 4.096 4.340 -0.042 0.000 0.209 147 L C 2.818 179.702 176.870 0.022 0.000 1.083 147 L CA 0.986 55.864 54.840 0.064 0.000 0.752 147 L CB -0.463 41.648 42.059 0.087 0.000 0.899 147 L HN 0.369 nan 8.230 nan 0.000 0.433 148 Q N -0.267 119.542 119.800 0.015 0.000 2.123 148 Q HA -0.065 4.250 4.340 -0.042 0.000 0.199 148 Q C 2.295 178.265 176.000 -0.050 0.000 0.966 148 Q CA 1.325 57.119 55.803 -0.015 0.000 0.845 148 Q CB -0.112 28.617 28.738 -0.014 0.000 0.907 148 Q HN 0.548 nan 8.270 nan 0.000 0.439 149 I N -0.185 120.348 120.570 -0.062 0.000 2.202 149 I HA -0.217 3.928 4.170 -0.042 0.000 0.242 149 I C 2.093 178.102 176.117 -0.181 0.000 1.091 149 I CA 0.976 62.196 61.300 -0.134 0.000 1.368 149 I CB -0.085 37.820 38.000 -0.158 0.000 1.058 149 I HN -0.052 nan 8.210 nan 0.000 0.410 150 V N -0.884 118.942 119.914 -0.145 0.000 2.992 150 V HA 0.044 4.139 4.120 -0.042 0.000 0.250 150 V C 0.970 177.008 176.094 -0.094 0.000 1.090 150 V CA 0.095 62.304 62.300 -0.152 0.000 1.101 150 V CB -0.499 31.261 31.823 -0.105 0.000 0.743 150 V HN 0.433 nan 8.190 nan 0.000 0.468 151 R N 0.180 120.646 120.500 -0.058 0.000 3.092 151 R HA -0.146 4.169 4.340 -0.042 0.000 0.245 151 R C -2.392 173.892 176.300 -0.026 0.000 0.881 151 R CA 0.388 56.466 56.100 -0.037 0.000 0.614 151 R CB -1.463 28.806 30.300 -0.052 0.000 1.128 151 R HN 0.413 nan 8.270 nan 0.000 0.483 152 P HA 0.094 nan 4.420 nan 0.000 0.276 152 P C -0.168 177.142 177.300 0.016 0.000 1.244 152 P CA -0.300 62.809 63.100 0.015 0.000 0.801 152 P CB 0.786 32.514 31.700 0.048 0.000 1.006 153 D N 0.699 121.114 120.400 0.024 0.000 2.149 153 D HA -0.036 4.579 4.640 -0.042 0.000 0.201 153 D C 0.576 176.882 176.300 0.009 0.000 0.972 153 D CA 1.382 55.393 54.000 0.019 0.000 0.835 153 D CB 0.421 41.238 40.800 0.027 0.000 0.966 153 D HN 0.401 nan 8.370 nan 0.000 0.476 154 R N -0.190 120.326 120.500 0.027 0.000 2.698 154 R HA 0.570 4.885 4.340 -0.042 0.000 0.275 154 R C -1.285 174.980 176.300 -0.059 0.000 1.001 154 R CA -0.632 55.422 56.100 -0.077 0.000 0.896 154 R CB 3.213 33.434 30.300 -0.132 0.000 1.218 154 R HN -0.172 nan 8.270 nan 0.000 0.462 155 V N 3.354 123.146 119.914 -0.202 0.000 2.656 155 V HA 0.604 4.699 4.120 -0.042 0.000 0.307 155 V C -1.595 174.324 176.094 -0.293 0.000 1.051 155 V CA -0.651 61.600 62.300 -0.081 0.000 0.893 155 V CB 1.566 33.437 31.823 0.080 0.000 0.999 155 V HN 0.569 nan 8.190 nan 0.000 0.426 156 F N 6.670 126.516 119.950 -0.173 0.000 2.444 156 F HA 0.718 5.260 4.527 0.025 0.000 0.342 156 F C -0.399 175.175 175.800 -0.376 0.000 1.121 156 F CA -0.570 57.351 58.000 -0.132 0.000 0.997 156 F CB 1.604 40.557 39.000 -0.078 0.000 1.130 156 F HN 0.328 nan 8.300 nan 0.000 0.454 157 F N 0.607 120.654 119.950 0.162 0.000 2.563 157 F HA 0.667 5.157 4.527 -0.062 0.000 0.316 157 F C 0.597 176.477 175.800 0.132 0.000 1.076 157 F CA -1.264 56.817 58.000 0.135 0.000 0.921 157 F CB 1.907 40.949 39.000 0.070 0.000 1.209 157 F HN 0.530 nan 8.300 nan 0.000 0.462 158 G N 0.912 109.903 108.800 0.317 0.000 2.467 158 G HA2 0.231 4.166 3.960 -0.042 0.000 0.257 158 G HA3 0.231 4.166 3.960 -0.042 0.000 0.257 158 G C 0.383 175.417 174.900 0.224 0.000 1.227 158 G CA -0.343 44.893 45.100 0.227 0.000 0.835 158 G HN 0.844 nan 8.290 nan 0.000 0.556 159 E N 0.543 120.864 120.200 0.201 0.000 2.338 159 E HA -0.126 4.199 4.350 -0.042 0.000 0.197 159 E C 2.181 178.927 176.600 0.243 0.000 1.007 159 E CA 0.309 56.855 56.400 0.243 0.000 0.849 159 E CB 0.153 29.990 29.700 0.229 0.000 0.774 159 E HN 0.503 nan 8.360 nan 0.000 0.506 160 K N 1.315 121.825 120.400 0.184 0.000 2.044 160 K HA -0.151 4.144 4.320 -0.042 0.000 0.210 160 K C 0.160 176.878 176.600 0.196 0.000 1.049 160 K CA 1.095 57.478 56.287 0.160 0.000 0.927 160 K CB -0.017 32.560 32.500 0.128 0.000 0.713 160 K HN 0.083 nan 8.250 nan 0.000 0.443 161 D N 0.499 121.027 120.400 0.214 0.000 2.564 161 D HA -0.021 4.594 4.640 -0.042 0.000 0.226 161 D C 0.378 176.803 176.300 0.207 0.000 1.149 161 D CA -0.108 54.028 54.000 0.227 0.000 0.994 161 D CB 0.285 41.229 40.800 0.240 0.000 1.029 161 D HN 0.182 nan 8.370 nan 0.000 0.517 162 Y N 1.980 122.337 120.300 0.096 0.000 2.220 162 Y HA -0.213 4.312 4.550 -0.041 0.000 0.291 162 Y C 2.490 178.387 175.900 -0.004 0.000 1.129 162 Y CA 1.690 59.818 58.100 0.047 0.000 1.161 162 Y CB 0.284 38.770 38.460 0.044 0.000 0.997 162 Y HN 0.218 nan 8.280 nan 0.000 0.522 163 Q N 0.102 119.951 119.800 0.082 0.000 2.084 163 Q HA -0.308 4.008 4.340 -0.042 0.000 0.202 163 Q C 2.386 178.197 176.000 -0.314 0.000 0.978 163 Q CA 1.989 57.718 55.803 -0.123 0.000 0.844 163 Q CB -0.274 28.440 28.738 -0.041 0.000 0.898 163 Q HN 0.705 nan 8.270 nan 0.000 0.426 164 Q N -0.025 119.709 119.800 -0.111 0.000 2.096 164 Q HA -0.212 4.103 4.340 -0.042 0.000 0.204 164 Q C 2.132 177.950 176.000 -0.303 0.000 0.982 164 Q CA 1.499 57.233 55.803 -0.115 0.000 0.850 164 Q CB -0.190 28.656 28.738 0.181 0.000 0.901 164 Q HN 0.468 nan 8.270 nan 0.000 0.422 165 L N 0.232 121.281 121.223 -0.290 0.000 2.017 165 L HA -0.147 4.168 4.340 -0.042 0.000 0.208 165 L C 2.186 178.806 176.870 -0.416 0.000 1.073 165 L CA 1.531 56.152 54.840 -0.366 0.000 0.745 165 L CB -0.686 41.216 42.059 -0.262 0.000 0.894 165 L HN 0.141 nan 8.230 nan 0.000 0.432 166 V N -0.288 119.335 119.914 -0.485 0.000 2.287 166 V HA -0.316 3.779 4.120 -0.042 0.000 0.248 166 V C 2.610 178.494 176.094 -0.349 0.000 1.053 166 V CA 2.119 64.165 62.300 -0.422 0.000 1.027 166 V CB -0.608 30.956 31.823 -0.431 0.000 0.646 166 V HN 0.456 nan 8.190 nan 0.000 0.447 167 L N -0.870 120.118 121.223 -0.393 0.000 2.083 167 L HA -0.163 4.152 4.340 -0.042 0.000 0.209 167 L C 2.305 178.982 176.870 -0.322 0.000 1.083 167 L CA 1.502 56.120 54.840 -0.370 0.000 0.752 167 L CB -0.428 41.344 42.059 -0.479 0.000 0.899 167 L HN 0.275 nan 8.230 nan 0.000 0.433 168 I N -0.707 119.644 120.570 -0.364 0.000 2.315 168 I HA -0.260 3.885 4.170 -0.042 0.000 0.248 168 I C 2.672 178.633 176.117 -0.260 0.000 1.117 168 I CA 1.136 62.224 61.300 -0.353 0.000 1.404 168 I CB -0.241 37.394 38.000 -0.608 0.000 1.071 168 I HN 0.159 nan 8.210 nan 0.000 0.419 169 R N 0.258 120.607 120.500 -0.251 0.000 2.096 169 R HA -0.174 4.141 4.340 -0.042 0.000 0.235 169 R C 2.274 178.466 176.300 -0.179 0.000 1.127 169 R CA 1.215 57.204 56.100 -0.185 0.000 0.968 169 R CB -0.296 29.898 30.300 -0.176 0.000 0.861 169 R HN 0.511 nan 8.270 nan 0.000 0.440 170 Q N 0.500 120.172 119.800 -0.213 0.000 2.050 170 Q HA -0.174 4.141 4.340 -0.042 0.000 0.202 170 Q C 2.237 178.077 176.000 -0.267 0.000 0.980 170 Q CA 1.259 56.932 55.803 -0.217 0.000 0.840 170 Q CB -0.221 28.381 28.738 -0.227 0.000 0.898 170 Q HN 0.191 nan 8.270 nan 0.000 0.424 171 L N 0.424 121.468 121.223 -0.299 0.000 1.990 171 L HA -0.222 4.093 4.340 -0.042 0.000 0.213 171 L C 2.186 178.890 176.870 -0.276 0.000 1.072 171 L CA 1.642 56.252 54.840 -0.384 0.000 0.755 171 L CB -0.586 41.322 42.059 -0.251 0.000 0.889 171 L HN -0.000 nan 8.230 nan 0.000 0.432 172 V N 0.018 119.842 119.914 -0.149 0.000 2.295 172 V HA -0.309 3.786 4.120 -0.042 0.000 0.246 172 V C 2.789 178.851 176.094 -0.054 0.000 1.049 172 V CA 1.782 64.045 62.300 -0.063 0.000 1.024 172 V CB -1.329 30.464 31.823 -0.050 0.000 0.648 172 V HN 0.662 nan 8.190 nan 0.000 0.447 173 A N -0.016 122.751 122.820 -0.088 0.000 1.877 173 A HA -0.250 4.045 4.320 -0.042 0.000 0.216 173 A C 1.970 179.520 177.584 -0.055 0.000 1.186 173 A CA 2.127 54.125 52.037 -0.066 0.000 0.620 173 A CB -0.659 18.293 19.000 -0.080 0.000 0.822 173 A HN 0.552 nan 8.150 nan 0.000 0.443 174 D N -1.127 119.195 120.400 -0.130 0.000 2.224 174 D HA -0.033 4.582 4.640 -0.042 0.000 0.205 174 D C 0.760 177.111 176.300 0.086 0.000 0.965 174 D CA 0.839 54.770 54.000 -0.116 0.000 0.852 174 D CB -0.223 40.401 40.800 -0.292 0.000 0.947 174 D HN 0.426 nan 8.370 nan 0.000 0.494 175 F N 0.250 120.186 119.950 -0.023 0.000 2.641 175 F HA 0.166 4.668 4.527 -0.041 0.000 0.302 175 F C 0.189 175.980 175.800 -0.016 0.000 1.098 175 F CA -0.911 57.079 58.000 -0.017 0.000 1.318 175 F CB -1.186 37.806 39.000 -0.013 0.000 1.035 175 F HN -0.182 nan 8.300 nan 0.000 0.551 176 N N 0.424 119.211 118.700 0.145 0.000 2.721 176 N HA -0.236 4.479 4.740 -0.042 0.000 0.249 176 N C -0.642 174.907 175.510 0.065 0.000 1.072 176 N CA 0.256 53.350 53.050 0.074 0.000 0.710 176 N CB -1.762 36.759 38.487 0.057 0.000 0.993 176 N HN 0.235 nan 8.380 nan 0.000 0.547 177 L N -0.199 121.069 121.223 0.076 0.000 2.416 177 L HA 0.137 4.452 4.340 -0.042 0.000 0.272 177 L C 0.908 177.795 176.870 0.029 0.000 1.161 177 L CA -0.033 54.842 54.840 0.060 0.000 0.845 177 L CB 0.392 42.495 42.059 0.074 0.000 1.119 177 L HN 0.103 nan 8.230 nan 0.000 0.464 178 D N 3.337 123.749 120.400 0.020 0.000 2.741 178 D HA 0.300 4.915 4.640 -0.042 0.000 0.233 178 D C -0.977 175.326 176.300 0.005 0.000 1.160 178 D CA 0.185 54.189 54.000 0.008 0.000 1.003 178 D CB 0.399 41.201 40.800 0.003 0.000 1.064 178 D HN 0.164 nan 8.370 nan 0.000 0.503 179 V N 1.005 120.921 119.914 0.003 0.000 2.932 179 V HA 0.741 4.836 4.120 -0.042 0.000 0.307 179 V C -1.276 174.806 176.094 -0.020 0.000 1.147 179 V CA -0.781 61.517 62.300 -0.003 0.000 0.951 179 V CB 1.968 33.800 31.823 0.015 0.000 1.031 179 V HN 0.344 nan 8.190 nan 0.000 0.426 180 A N 5.349 128.143 122.820 -0.043 0.000 2.301 180 A HA 0.760 5.055 4.320 -0.042 0.000 0.298 180 A C -0.557 176.961 177.584 -0.111 0.000 1.185 180 A CA -0.407 51.588 52.037 -0.070 0.000 0.830 180 A CB 1.135 20.088 19.000 -0.078 0.000 1.112 180 A HN 1.122 nan 8.150 nan 0.000 0.508 181 V N 3.558 123.419 119.914 -0.088 0.000 2.406 181 V HA 0.304 4.399 4.120 -0.042 0.000 0.272 181 V C -0.108 175.908 176.094 -0.130 0.000 1.043 181 V CA -0.302 61.953 62.300 -0.076 0.000 0.915 181 V CB 1.169 32.973 31.823 -0.033 0.000 0.988 181 V HN 0.575 nan 8.190 nan 0.000 0.466 182 V N 4.482 124.254 119.914 -0.236 0.000 2.357 182 V HA 0.600 4.695 4.120 -0.042 0.000 0.284 182 V C 0.770 176.849 176.094 -0.025 0.000 1.018 182 V CA -0.416 61.747 62.300 -0.228 0.000 0.841 182 V CB 1.509 32.983 31.823 -0.582 0.000 0.991 182 V HN 0.941 nan 8.190 nan 0.000 0.437 183 G N 3.746 112.574 108.800 0.046 0.000 2.353 183 G HA2 0.543 4.478 3.960 -0.042 0.000 0.284 183 G HA3 0.543 4.478 3.960 -0.042 0.000 0.284 183 G C -0.745 174.242 174.900 0.144 0.000 1.172 183 G CA -0.269 44.901 45.100 0.117 0.000 0.854 183 G HN 0.538 nan 8.290 nan 0.000 0.485 184 V N 4.682 124.703 119.914 0.179 0.000 2.495 184 V HA 0.324 4.419 4.120 -0.042 0.000 0.298 184 V C -2.023 174.155 176.094 0.140 0.000 1.031 184 V CA -1.652 60.749 62.300 0.168 0.000 0.871 184 V CB 2.208 34.148 31.823 0.195 0.000 0.988 184 V HN 0.593 nan 8.190 nan 0.000 0.432 185 P HA 0.098 nan 4.420 nan 0.000 0.267 185 P C 0.030 177.383 177.300 0.089 0.000 1.200 185 P CA 0.058 63.216 63.100 0.097 0.000 0.772 185 P CB 0.178 31.923 31.700 0.075 0.000 0.855 186 T N 2.125 116.728 114.554 0.083 0.000 2.871 186 T HA 0.094 4.419 4.350 -0.042 0.000 0.296 186 T C 0.376 175.105 174.700 0.048 0.000 0.998 186 T CA -0.054 62.087 62.100 0.069 0.000 1.162 186 T CB -0.141 68.764 68.868 0.061 0.000 0.947 186 T HN 0.051 nan 8.240 nan 0.000 0.536 187 V N 5.824 125.763 119.914 0.042 0.000 2.546 187 V HA 0.396 4.491 4.120 -0.042 0.000 0.284 187 V C 0.613 176.707 176.094 -0.001 0.000 1.050 187 V CA -0.376 61.940 62.300 0.027 0.000 0.981 187 V CB 0.916 32.764 31.823 0.040 0.000 0.990 187 V HN 0.740 nan 8.190 nan 0.000 0.474 188 R N 2.438 122.936 120.500 -0.004 0.000 2.807 188 R HA 0.499 4.814 4.340 -0.042 0.000 0.276 188 R C -0.643 175.644 176.300 -0.023 0.000 0.979 188 R CA -0.971 55.118 56.100 -0.018 0.000 0.928 188 R CB 1.884 32.181 30.300 -0.007 0.000 1.191 188 R HN 0.622 nan 8.270 nan 0.000 0.471 189 E N 0.655 120.834 120.200 -0.034 0.000 2.410 189 E HA 0.023 4.348 4.350 -0.042 0.000 0.255 189 E C 0.881 177.471 176.600 -0.017 0.000 1.194 189 E CA 0.190 56.572 56.400 -0.030 0.000 0.955 189 E CB 0.661 30.338 29.700 -0.039 0.000 0.988 189 E HN 0.764 nan 8.360 nan 0.000 0.461 190 A N 1.763 124.574 122.820 -0.014 0.000 1.978 190 A HA -0.225 4.070 4.320 -0.042 0.000 0.220 190 A C 1.393 178.971 177.584 -0.010 0.000 1.170 190 A CA 2.149 54.180 52.037 -0.009 0.000 0.636 190 A CB -0.481 18.514 19.000 -0.008 0.000 0.810 190 A HN 0.619 nan 8.150 nan 0.000 0.448 191 D N -2.462 117.931 120.400 -0.013 0.000 2.349 191 D HA 0.263 4.878 4.640 -0.042 0.000 0.224 191 D C 1.194 177.488 176.300 -0.011 0.000 1.029 191 D CA 1.192 55.185 54.000 -0.012 0.000 0.879 191 D CB -0.372 40.419 40.800 -0.014 0.000 0.906 191 D HN 0.802 nan 8.370 nan 0.000 0.528 192 G N -0.064 108.730 108.800 -0.011 0.000 2.259 192 G HA2 -0.246 3.689 3.960 -0.042 0.000 0.217 192 G HA3 -0.246 3.689 3.960 -0.042 0.000 0.217 192 G C 0.023 174.915 174.900 -0.014 0.000 1.001 192 G CA -0.076 45.019 45.100 -0.008 0.000 0.627 192 G HN 0.442 nan 8.290 nan 0.000 0.501 193 L N 2.597 123.807 121.223 -0.022 0.000 2.628 193 L HA 0.598 4.913 4.340 -0.042 0.000 0.274 193 L C 1.106 177.952 176.870 -0.040 0.000 1.209 193 L CA 0.408 55.230 54.840 -0.031 0.000 0.930 193 L CB 0.131 42.167 42.059 -0.038 0.000 1.183 193 L HN 1.071 nan 8.230 nan 0.000 0.492 194 A N 7.246 130.045 122.820 -0.035 0.000 2.524 194 A HA 0.196 4.491 4.320 -0.042 0.000 0.250 194 A C 0.527 178.053 177.584 -0.096 0.000 1.078 194 A CA -0.291 51.721 52.037 -0.041 0.000 0.761 194 A CB -0.291 18.701 19.000 -0.014 0.000 1.012 194 A HN 0.818 nan 8.150 nan 0.000 0.500 195 M N 2.418 121.929 119.600 -0.148 0.000 2.252 195 M HA 0.189 4.644 4.480 -0.042 0.000 0.348 195 M C 0.526 176.565 176.300 -0.436 0.000 1.334 195 M CA 0.860 55.949 55.300 -0.351 0.000 1.071 195 M CB 0.239 32.586 32.600 -0.422 0.000 1.763 195 M HN 0.768 nan 8.290 nan 0.000 0.452 196 S N 0.722 116.143 115.700 -0.466 0.000 2.535 196 S HA 0.301 4.746 4.470 -0.042 0.000 0.272 196 S C 0.669 175.218 174.600 -0.085 0.000 1.149 196 S CA -0.391 57.709 58.200 -0.167 0.000 0.888 196 S CB 1.514 64.694 63.200 -0.034 0.000 1.110 196 S HN 0.793 nan 8.310 nan 0.000 0.463 197 S N 3.431 119.235 115.700 0.173 0.000 2.469 197 S HA -0.031 4.414 4.470 -0.042 0.000 0.238 197 S C 1.420 175.946 174.600 -0.124 0.000 0.998 197 S CA 0.408 58.656 58.200 0.080 0.000 0.957 197 S CB -0.343 62.913 63.200 0.094 0.000 0.764 197 S HN 0.722 nan 8.310 nan 0.000 0.514 198 R N 1.140 121.615 120.500 -0.041 0.000 2.276 198 R HA 0.177 4.492 4.340 -0.042 0.000 0.203 198 R C 1.076 177.323 176.300 -0.088 0.000 1.017 198 R CA 0.513 56.606 56.100 -0.010 0.000 1.010 198 R CB -0.389 29.992 30.300 0.135 0.000 0.900 198 R HN 0.427 nan 8.270 nan 0.000 0.469 199 N N 1.539 120.164 118.700 -0.124 0.000 2.381 199 N HA -0.159 4.556 4.740 -0.042 0.000 0.182 199 N C 1.647 177.062 175.510 -0.159 0.000 1.025 199 N CA 0.928 53.912 53.050 -0.111 0.000 0.888 199 N CB -0.210 38.208 38.487 -0.115 0.000 0.965 199 N HN 0.403 nan 8.380 nan 0.000 0.438 200 R N -0.327 119.988 120.500 -0.309 0.000 2.241 200 R HA -0.088 4.227 4.340 -0.042 0.000 0.224 200 R C 0.524 176.632 176.300 -0.319 0.000 1.101 200 R CA 1.065 56.949 56.100 -0.360 0.000 0.995 200 R CB -0.491 29.515 30.300 -0.490 0.000 0.870 200 R HN 0.221 nan 8.270 nan 0.000 0.463 201 Y N 1.142 121.426 120.300 -0.027 0.000 2.466 201 Y HA 0.325 4.850 4.550 -0.042 0.000 0.272 201 Y C 0.410 176.298 175.900 -0.020 0.000 1.169 201 Y CA -0.658 57.428 58.100 -0.023 0.000 1.285 201 Y CB 0.169 38.615 38.460 -0.024 0.000 1.078 201 Y HN -0.085 nan 8.280 nan 0.000 0.523 202 L N 2.235 123.502 121.223 0.073 0.000 2.281 202 L HA 0.219 4.534 4.340 -0.042 0.000 0.285 202 L C 0.115 176.999 176.870 0.024 0.000 1.074 202 L CA -0.853 54.011 54.840 0.040 0.000 0.817 202 L CB 0.405 42.469 42.059 0.009 0.000 1.168 202 L HN 0.160 nan 8.230 nan 0.000 0.434 203 D N 3.540 123.955 120.400 0.026 0.000 2.371 203 D HA 0.139 4.754 4.640 -0.042 0.000 0.242 203 D C -1.943 174.360 176.300 0.004 0.000 1.218 203 D CA -1.828 52.181 54.000 0.015 0.000 0.945 203 D CB 0.272 41.081 40.800 0.016 0.000 1.137 203 D HN 0.129 nan 8.370 nan 0.000 0.464 204 P HA -0.212 nan 4.420 nan 0.000 0.216 204 P C 1.220 178.518 177.300 -0.004 0.000 1.154 204 P CA 2.760 65.858 63.100 -0.004 0.000 0.865 204 P CB -0.101 31.597 31.700 -0.003 0.000 0.789 205 A N -0.688 122.132 122.820 -0.002 0.000 1.877 205 A HA -0.262 4.033 4.320 -0.042 0.000 0.216 205 A C 2.257 179.840 177.584 -0.003 0.000 1.186 205 A CA 1.699 53.735 52.037 -0.002 0.000 0.620 205 A CB -1.317 17.682 19.000 -0.001 0.000 0.822 205 A HN 0.195 nan 8.150 nan 0.000 0.443 206 Q N -1.241 118.559 119.800 0.000 0.000 2.119 206 Q HA -0.188 4.127 4.340 -0.042 0.000 0.201 206 Q C 2.325 178.323 176.000 -0.004 0.000 0.972 206 Q CA 1.566 57.370 55.803 0.000 0.000 0.847 206 Q CB -0.158 28.584 28.738 0.008 0.000 0.903 206 Q HN 0.565 nan 8.270 nan 0.000 0.433 207 R N 1.084 121.580 120.500 -0.006 0.000 2.091 207 R HA -0.149 4.166 4.340 -0.042 0.000 0.238 207 R C 1.918 178.210 176.300 -0.013 0.000 1.136 207 R CA 1.813 57.905 56.100 -0.013 0.000 0.959 207 R CB -0.781 29.510 30.300 -0.016 0.000 0.856 207 R HN 0.246 nan 8.270 nan 0.000 0.437 208 A N 0.237 123.051 122.820 -0.011 0.000 1.877 208 A HA -0.037 4.258 4.320 -0.042 0.000 0.216 208 A C 2.419 179.997 177.584 -0.011 0.000 1.186 208 A CA 1.928 53.958 52.037 -0.011 0.000 0.620 208 A CB -1.188 17.807 19.000 -0.009 0.000 0.822 208 A HN 0.512 nan 8.150 nan 0.000 0.443 209 A N -0.205 122.609 122.820 -0.009 0.000 1.933 209 A HA 0.183 4.478 4.320 -0.042 0.000 0.218 209 A C 2.429 180.005 177.584 -0.012 0.000 1.175 209 A CA 1.907 53.938 52.037 -0.010 0.000 0.628 209 A CB -0.976 18.019 19.000 -0.008 0.000 0.814 209 A HN 1.159 nan 8.150 nan 0.000 0.444 210 A N -0.613 122.199 122.820 -0.013 0.000 2.131 210 A HA -0.011 4.284 4.320 -0.042 0.000 0.220 210 A C 2.141 179.715 177.584 -0.017 0.000 1.158 210 A CA 1.494 53.521 52.037 -0.016 0.000 0.665 210 A CB -0.922 18.068 19.000 -0.017 0.000 0.795 210 A HN 0.782 nan 8.150 nan 0.000 0.460 211 V N -0.348 119.556 119.914 -0.016 0.000 2.720 211 V HA -0.165 3.930 4.120 -0.042 0.000 0.256 211 V C 2.607 178.693 176.094 -0.012 0.000 1.082 211 V CA 1.885 64.177 62.300 -0.014 0.000 1.101 211 V CB -0.712 31.103 31.823 -0.013 0.000 0.693 211 V HN 0.619 nan 8.190 nan 0.000 0.479 212 A N -0.380 122.432 122.820 -0.013 0.000 2.024 212 A HA -0.154 4.141 4.320 -0.042 0.000 0.220 212 A C 2.013 179.590 177.584 -0.012 0.000 1.164 212 A CA 1.982 54.012 52.037 -0.011 0.000 0.643 212 A CB -0.474 18.519 19.000 -0.012 0.000 0.806 212 A HN 0.532 nan 8.150 nan 0.000 0.451 213 L N 0.449 121.662 121.223 -0.016 0.000 2.005 213 L HA -0.164 4.151 4.340 -0.042 0.000 0.207 213 L C 3.060 179.924 176.870 -0.009 0.000 1.072 213 L CA 2.397 57.227 54.840 -0.017 0.000 0.744 213 L CB -0.716 41.329 42.059 -0.024 0.000 0.895 213 L HN 0.555 nan 8.230 nan 0.000 0.433 214 S N -0.842 114.854 115.700 -0.007 0.000 2.387 214 S HA -0.096 4.349 4.470 -0.042 0.000 0.226 214 S C 2.164 176.767 174.600 0.005 0.000 1.026 214 S CA 0.664 58.864 58.200 -0.001 0.000 0.972 214 S CB -0.784 62.415 63.200 -0.002 0.000 0.814 214 S HN 0.303 nan 8.310 nan 0.000 0.477 215 A N 2.327 125.147 122.820 0.001 0.000 1.908 215 A HA 0.180 4.475 4.320 -0.042 0.000 0.218 215 A C 2.539 180.129 177.584 0.009 0.000 1.181 215 A CA 1.984 54.023 52.037 0.003 0.000 0.627 215 A CB -1.509 17.488 19.000 -0.003 0.000 0.818 215 A HN 0.864 nan 8.150 nan 0.000 0.445 216 A N -0.333 122.490 122.820 0.005 0.000 1.873 216 A HA 0.006 4.301 4.320 -0.042 0.000 0.215 216 A C 2.189 179.782 177.584 0.014 0.000 1.186 216 A CA 1.432 53.474 52.037 0.008 0.000 0.616 216 A CB -0.604 18.397 19.000 0.001 0.000 0.823 216 A HN 0.468 nan 8.150 nan 0.000 0.442 217 L N -0.046 121.184 121.223 0.012 0.000 2.017 217 L HA -0.184 4.131 4.340 -0.042 0.000 0.208 217 L C 3.075 179.962 176.870 0.029 0.000 1.073 217 L CA 1.977 56.824 54.840 0.012 0.000 0.745 217 L CB -1.130 40.931 42.059 0.003 0.000 0.894 217 L HN 0.667 nan 8.230 nan 0.000 0.432 218 T N -2.432 112.151 114.554 0.048 0.000 2.821 218 T HA -0.104 4.221 4.350 -0.042 0.000 0.267 218 T C 1.985 176.785 174.700 0.167 0.000 1.046 218 T CA 0.893 63.058 62.100 0.109 0.000 1.139 218 T CB -0.399 68.530 68.868 0.101 0.000 0.871 218 T HN 0.298 nan 8.240 nan 0.000 0.454 219 A N 2.229 125.102 122.820 0.088 0.000 1.892 219 A HA 0.183 4.478 4.320 -0.042 0.000 0.218 219 A C 2.873 180.509 177.584 0.087 0.000 1.188 219 A CA 2.333 54.416 52.037 0.078 0.000 0.631 219 A CB -1.533 17.488 19.000 0.035 0.000 0.822 219 A HN 0.815 nan 8.150 nan 0.000 0.447 220 A N -0.318 122.533 122.820 0.052 0.000 1.902 220 A HA 0.161 4.456 4.320 -0.042 0.000 0.217 220 A C 2.521 180.112 177.584 0.012 0.000 1.181 220 A CA 2.151 54.205 52.037 0.027 0.000 0.623 220 A CB -1.072 17.934 19.000 0.011 0.000 0.818 220 A HN 1.162 nan 8.150 nan 0.000 0.443 221 A N -1.110 121.710 122.820 0.000 0.000 1.940 221 A HA -0.222 4.073 4.320 -0.042 0.000 0.219 221 A C 2.043 179.523 177.584 -0.174 0.000 1.176 221 A CA 1.673 53.654 52.037 -0.094 0.000 0.631 221 A CB -0.881 18.042 19.000 -0.128 0.000 0.814 221 A HN 0.718 nan 8.150 nan 0.000 0.446 222 H N -1.191 117.874 119.070 -0.008 0.000 2.448 222 H HA 0.150 4.681 4.556 -0.041 0.000 0.292 222 H C 2.475 177.800 175.328 -0.005 0.000 1.035 222 H CA 0.996 57.041 56.048 -0.006 0.000 1.349 222 H CB -0.152 29.607 29.762 -0.005 0.000 1.425 222 H HN 0.546 nan 8.280 nan 0.000 0.539 223 A N 1.343 124.218 122.820 0.092 0.000 2.070 223 A HA -0.016 4.279 4.320 -0.042 0.000 0.220 223 A C 2.540 180.136 177.584 0.019 0.000 1.159 223 A CA 1.089 53.155 52.037 0.048 0.000 0.656 223 A CB -0.513 18.509 19.000 0.036 0.000 0.800 223 A HN 0.396 nan 8.150 nan 0.000 0.453 224 A N 0.033 122.853 122.820 -0.001 0.000 2.178 224 A HA -0.048 4.247 4.320 -0.042 0.000 0.218 224 A C 2.264 179.839 177.584 -0.014 0.000 1.157 224 A CA 2.049 54.076 52.037 -0.016 0.000 0.689 224 A CB -1.266 17.711 19.000 -0.038 0.000 0.787 224 A HN 0.767 nan 8.150 nan 0.000 0.465 225 T N -2.477 112.072 114.554 -0.008 0.000 2.833 225 T HA 0.035 4.360 4.350 -0.042 0.000 0.269 225 T C 1.640 176.340 174.700 0.000 0.000 1.054 225 T CA 1.374 63.471 62.100 -0.004 0.000 1.135 225 T CB -0.401 68.470 68.868 0.006 0.000 0.869 225 T HN 0.581 nan 8.240 nan 0.000 0.466 226 A N 1.008 123.830 122.820 0.004 0.000 2.238 226 A HA 0.623 4.918 4.320 -0.042 0.000 0.208 226 A C 1.335 178.919 177.584 0.001 0.000 1.177 226 A CA 0.397 52.437 52.037 0.004 0.000 0.804 226 A CB -0.891 18.113 19.000 0.008 0.000 0.823 226 A HN 1.405 nan 8.150 nan 0.000 0.482 227 G N -2.855 105.944 108.800 -0.002 0.000 2.462 227 G HA2 0.310 4.246 3.960 -0.042 0.000 0.685 227 G HA3 0.310 4.246 3.960 -0.042 0.000 0.685 227 G C 0.722 175.620 174.900 -0.004 0.000 1.295 227 G CA -0.172 44.926 45.100 -0.004 0.000 0.941 227 G HN 1.166 nan 8.290 nan 0.000 0.554 228 A N -0.834 121.983 122.820 -0.005 0.000 1.877 228 A HA 0.006 4.301 4.320 -0.042 0.000 0.216 228 A C 2.323 179.907 177.584 -0.000 0.000 1.186 228 A CA 2.793 54.828 52.037 -0.004 0.000 0.620 228 A CB -0.579 18.418 19.000 -0.005 0.000 0.822 228 A HN 1.355 nan 8.150 nan 0.000 0.443 229 Q N -0.073 119.728 119.800 0.001 0.000 2.061 229 Q HA -0.085 4.230 4.340 -0.042 0.000 0.204 229 Q C 2.071 178.074 176.000 0.005 0.000 0.984 229 Q CA 2.326 58.131 55.803 0.003 0.000 0.846 229 Q CB -0.635 28.105 28.738 0.003 0.000 0.902 229 Q HN 0.564 nan 8.270 nan 0.000 0.421 230 A N 0.255 123.078 122.820 0.004 0.000 1.883 230 A HA -0.101 4.194 4.320 -0.042 0.000 0.217 230 A C 2.299 179.889 177.584 0.008 0.000 1.186 230 A CA 2.100 54.141 52.037 0.007 0.000 0.624 230 A CB -1.294 17.710 19.000 0.007 0.000 0.822 230 A HN 0.537 nan 8.150 nan 0.000 0.444 231 A N -0.341 122.483 122.820 0.006 0.000 1.858 231 A HA -0.052 4.243 4.320 -0.042 0.000 0.216 231 A C 2.205 179.794 177.584 0.008 0.000 1.190 231 A CA 1.547 53.588 52.037 0.006 0.000 0.617 231 A CB -0.673 18.325 19.000 -0.003 0.000 0.827 231 A HN 0.468 nan 8.150 nan 0.000 0.443 232 L N -0.556 120.671 121.223 0.007 0.000 2.046 232 L HA -0.196 4.119 4.340 -0.042 0.000 0.208 232 L C 2.041 178.918 176.870 0.011 0.000 1.077 232 L CA 1.501 56.347 54.840 0.010 0.000 0.747 232 L CB -0.604 41.462 42.059 0.011 0.000 0.896 232 L HN 0.315 nan 8.230 nan 0.000 0.432 233 D N -0.076 120.330 120.400 0.010 0.000 2.183 233 D HA -0.104 4.511 4.640 -0.042 0.000 0.203 233 D C 2.219 178.525 176.300 0.009 0.000 0.969 233 D CA 1.286 55.291 54.000 0.009 0.000 0.842 233 D CB -0.016 40.788 40.800 0.008 0.000 0.957 233 D HN 0.287 nan 8.370 nan 0.000 0.484 234 A N 1.108 123.934 122.820 0.011 0.000 1.877 234 A HA -0.069 4.226 4.320 -0.042 0.000 0.216 234 A C 2.314 179.905 177.584 0.012 0.000 1.186 234 A CA 2.250 54.294 52.037 0.013 0.000 0.620 234 A CB -0.779 18.232 19.000 0.019 0.000 0.822 234 A HN 0.232 nan 8.150 nan 0.000 0.443 235 A N -0.293 122.534 122.820 0.012 0.000 1.902 235 A HA -0.151 4.144 4.320 -0.042 0.000 0.217 235 A C 2.190 179.778 177.584 0.007 0.000 1.181 235 A CA 2.147 54.190 52.037 0.010 0.000 0.623 235 A CB -0.456 18.551 19.000 0.011 0.000 0.818 235 A HN 0.482 nan 8.150 nan 0.000 0.443 236 R N 0.177 120.682 120.500 0.009 0.000 2.081 236 R HA -0.048 4.267 4.340 -0.042 0.000 0.235 236 R C 2.146 178.449 176.300 0.004 0.000 1.131 236 R CA 1.939 58.043 56.100 0.007 0.000 0.960 236 R CB -0.824 29.482 30.300 0.009 0.000 0.856 236 R HN 0.394 nan 8.270 nan 0.000 0.436 237 A N -0.247 122.576 122.820 0.005 0.000 1.908 237 A HA -0.123 4.172 4.320 -0.042 0.000 0.218 237 A C 2.323 179.908 177.584 0.001 0.000 1.181 237 A CA 1.885 53.924 52.037 0.003 0.000 0.627 237 A CB -0.780 18.222 19.000 0.004 0.000 0.818 237 A HN 0.198 nan 8.150 nan 0.000 0.445 238 V N 0.000 119.915 119.914 0.001 0.000 2.295 238 V HA -0.258 3.837 4.120 -0.042 0.000 0.246 238 V C 2.576 178.668 176.094 -0.004 0.000 1.049 238 V CA 1.992 64.291 62.300 -0.001 0.000 1.024 238 V CB -0.818 31.005 31.823 0.000 0.000 0.648 238 V HN 0.566 nan 8.190 nan 0.000 0.447 239 L N -0.184 121.037 121.223 -0.004 0.000 2.046 239 L HA -0.198 4.117 4.340 -0.042 0.000 0.208 239 L C 2.348 179.214 176.870 -0.007 0.000 1.077 239 L CA 1.577 56.412 54.840 -0.008 0.000 0.747 239 L CB -0.757 41.297 42.059 -0.010 0.000 0.896 239 L HN 0.322 nan 8.230 nan 0.000 0.432 240 D N 0.221 120.618 120.400 -0.004 0.000 2.178 240 D HA -0.138 4.477 4.640 -0.042 0.000 0.201 240 D C 1.981 178.279 176.300 -0.004 0.000 0.980 240 D CA 1.374 55.372 54.000 -0.003 0.000 0.842 240 D CB 0.024 40.824 40.800 -0.001 0.000 0.948 240 D HN 0.320 nan 8.370 nan 0.000 0.472 241 A N -0.223 122.595 122.820 -0.004 0.000 2.238 241 A HA 0.435 4.730 4.320 -0.042 0.000 0.208 241 A C 0.929 178.510 177.584 -0.005 0.000 1.177 241 A CA 0.304 52.339 52.037 -0.004 0.000 0.804 241 A CB -0.016 18.982 19.000 -0.004 0.000 0.823 241 A HN 0.131 nan 8.150 nan 0.000 0.482 242 A N 1.678 124.494 122.820 -0.007 0.000 2.271 242 A HA 0.618 4.913 4.320 -0.042 0.000 0.317 242 A C -2.630 174.949 177.584 -0.008 0.000 1.245 242 A CA -1.823 50.209 52.037 -0.008 0.000 0.857 242 A CB 0.237 19.231 19.000 -0.010 0.000 1.175 242 A HN 0.184 nan 8.150 nan 0.000 0.512 243 P HA 0.160 nan 4.420 nan 0.000 0.260 243 P C 0.846 178.142 177.300 -0.007 0.000 1.207 243 P CA 1.445 64.542 63.100 -0.006 0.000 0.780 243 P CB 0.364 32.061 31.700 -0.006 0.000 0.789 244 G N 2.267 111.063 108.800 -0.007 0.000 2.176 244 G HA2 -0.199 3.736 3.960 -0.042 0.000 0.252 244 G HA3 -0.199 3.736 3.960 -0.042 0.000 0.252 244 G C -0.054 174.840 174.900 -0.010 0.000 1.024 244 G CA -0.260 44.835 45.100 -0.007 0.000 0.755 244 G HN 0.518 nan 8.290 nan 0.000 0.507 245 V N 0.664 120.570 119.914 -0.012 0.000 2.364 245 V HA 0.686 4.781 4.120 -0.042 0.000 0.272 245 V C 0.720 176.802 176.094 -0.019 0.000 1.036 245 V CA -0.031 62.258 62.300 -0.018 0.000 0.880 245 V CB 1.409 33.221 31.823 -0.019 0.000 0.991 245 V HN 1.085 nan 8.190 nan 0.000 0.460 246 A N 5.810 128.616 122.820 -0.023 0.000 2.280 246 A HA 0.664 4.959 4.320 -0.042 0.000 0.320 246 A C -0.323 177.239 177.584 -0.036 0.000 1.366 246 A CA -0.437 51.586 52.037 -0.023 0.000 0.938 246 A CB 0.618 19.607 19.000 -0.019 0.000 1.157 246 A HN 0.628 nan 8.150 nan 0.000 0.536 247 V N 3.713 123.606 119.914 -0.034 0.000 2.508 247 V HA 0.051 4.146 4.120 -0.042 0.000 0.281 247 V C 0.611 176.676 176.094 -0.048 0.000 1.041 247 V CA 0.095 62.363 62.300 -0.053 0.000 1.016 247 V CB 0.766 32.568 31.823 -0.034 0.000 0.984 247 V HN 0.941 nan 8.190 nan 0.000 0.478 248 D N 2.833 123.175 120.400 -0.097 0.000 2.144 248 D HA 0.061 4.676 4.640 -0.042 0.000 0.207 248 D C 0.123 176.445 176.300 0.037 0.000 0.970 248 D CA 1.678 55.645 54.000 -0.055 0.000 0.853 248 D CB 0.202 40.942 40.800 -0.100 0.000 1.007 248 D HN 0.717 nan 8.370 nan 0.000 0.469 249 Y N -1.425 118.882 120.300 0.013 0.000 2.597 249 Y HA 0.622 5.146 4.550 -0.043 0.000 0.340 249 Y C -1.677 174.230 175.900 0.012 0.000 1.097 249 Y CA -1.732 56.376 58.100 0.013 0.000 1.037 249 Y CB 1.201 39.672 38.460 0.018 0.000 1.305 249 Y HN -0.201 nan 8.280 nan 0.000 0.463 250 L N 2.019 123.406 121.223 0.273 0.000 2.541 250 L HA 0.618 4.933 4.340 -0.042 0.000 0.266 250 L C -1.641 175.332 176.870 0.171 0.000 0.966 250 L CA -0.233 54.719 54.840 0.186 0.000 0.871 250 L CB 1.825 43.930 42.059 0.076 0.000 1.232 250 L HN 0.865 nan 8.230 nan 0.000 0.408 251 E N 4.100 124.406 120.200 0.176 0.000 2.292 251 E HA 0.458 4.783 4.350 -0.042 0.000 0.272 251 E C -1.786 174.838 176.600 0.040 0.000 0.881 251 E CA -0.993 55.453 56.400 0.076 0.000 0.754 251 E CB 2.980 32.689 29.700 0.013 0.000 1.201 251 E HN 0.482 nan 8.360 nan 0.000 0.425 252 L N 3.382 124.613 121.223 0.014 0.000 2.280 252 L HA 0.460 4.775 4.340 -0.042 0.000 0.287 252 L C -0.856 176.007 176.870 -0.011 0.000 1.023 252 L CA 0.001 54.838 54.840 -0.004 0.000 0.819 252 L CB 0.586 42.642 42.059 -0.005 0.000 1.212 252 L HN 0.461 nan 8.230 nan 0.000 0.420 253 R N 2.581 123.071 120.500 -0.017 0.000 2.888 253 R HA 0.359 4.674 4.340 -0.042 0.000 0.266 253 R C -1.090 175.204 176.300 -0.008 0.000 1.020 253 R CA -1.127 54.966 56.100 -0.012 0.000 0.963 253 R CB 1.527 31.823 30.300 -0.006 0.000 1.197 253 R HN 0.715 nan 8.270 nan 0.000 0.481 254 D N 0.636 121.035 120.400 -0.002 0.000 2.443 254 D HA -0.064 4.551 4.640 -0.042 0.000 0.234 254 D C 1.537 177.857 176.300 0.034 0.000 1.172 254 D CA 0.091 54.095 54.000 0.006 0.000 0.878 254 D CB 0.717 41.518 40.800 0.002 0.000 1.204 254 D HN 0.522 nan 8.370 nan 0.000 0.453 255 I N -0.033 120.564 120.570 0.045 0.000 2.423 255 I HA 0.017 4.162 4.170 -0.042 0.000 0.254 255 I C 1.748 177.968 176.117 0.171 0.000 1.151 255 I CA 1.317 62.688 61.300 0.118 0.000 1.421 255 I CB -0.446 37.615 38.000 0.103 0.000 1.079 255 I HN 0.375 nan 8.210 nan 0.000 0.431 256 G N 0.708 109.548 108.800 0.067 0.000 2.985 256 G HA2 0.258 4.193 3.960 -0.042 0.000 0.209 256 G HA3 0.258 4.193 3.960 -0.042 0.000 0.209 256 G C 1.119 176.017 174.900 -0.003 0.000 1.165 256 G CA 0.135 45.242 45.100 0.011 0.000 0.776 256 G HN 0.527 nan 8.290 nan 0.000 0.541 257 L N -1.739 119.504 121.223 0.034 0.000 4.625 257 L HA -0.196 4.119 4.340 -0.042 0.000 0.428 257 L C 1.489 178.340 176.870 -0.032 0.000 1.129 257 L CA 0.195 55.040 54.840 0.009 0.000 0.978 257 L CB -1.965 40.098 42.059 0.007 0.000 2.043 257 L HN 0.353 nan 8.230 nan 0.000 0.847 258 G N 0.075 108.855 108.800 -0.034 0.000 2.606 258 G HA2 0.589 4.524 3.960 -0.042 0.000 0.262 258 G HA3 0.589 4.524 3.960 -0.042 0.000 0.262 258 G C -2.069 172.810 174.900 -0.035 0.000 1.394 258 G CA -0.155 44.918 45.100 -0.045 0.000 1.044 258 G HN 0.084 nan 8.290 nan 0.000 0.553 259 P HA 0.238 nan 4.420 nan 0.000 0.225 259 P C -0.875 176.412 177.300 -0.022 0.000 1.768 259 P CA 0.442 63.526 63.100 -0.027 0.000 0.943 259 P CB -0.331 31.352 31.700 -0.027 0.000 1.936 260 M N 1.844 121.432 119.600 -0.020 0.000 2.378 260 M HA 0.409 4.864 4.480 -0.042 0.000 0.289 260 M C -2.562 173.729 176.300 -0.013 0.000 1.136 260 M CA -2.139 53.152 55.300 -0.016 0.000 0.917 260 M CB 3.235 35.826 32.600 -0.015 0.000 1.669 260 M HN -0.133 nan 8.290 nan 0.000 0.461 261 P HA 0.193 nan 4.420 nan 0.000 0.274 261 P C -0.982 176.312 177.300 -0.009 0.000 1.231 261 P CA -0.647 62.447 63.100 -0.010 0.000 0.790 261 P CB 0.677 32.372 31.700 -0.009 0.000 0.951 262 L N 2.619 123.836 121.223 -0.010 0.000 2.584 262 L HA 0.004 4.319 4.340 -0.042 0.000 0.272 262 L C 1.026 177.891 176.870 -0.009 0.000 1.195 262 L CA 0.638 55.472 54.840 -0.010 0.000 0.920 262 L CB -0.909 41.143 42.059 -0.011 0.000 1.173 262 L HN 0.591 nan 8.230 nan 0.000 0.489 263 N N 2.762 121.456 118.700 -0.009 0.000 2.129 263 N HA 0.342 5.057 4.740 -0.042 0.000 0.245 263 N C 1.087 176.591 175.510 -0.011 0.000 1.262 263 N CA -0.006 53.039 53.050 -0.009 0.000 0.910 263 N CB -0.323 38.159 38.487 -0.007 0.000 1.215 263 N HN 0.420 nan 8.380 nan 0.000 0.366 264 G N -1.372 107.421 108.800 -0.011 0.000 2.777 264 G HA2 0.178 4.113 3.960 -0.042 0.000 0.211 264 G HA3 0.178 4.113 3.960 -0.042 0.000 0.211 264 G C -0.378 174.512 174.900 -0.017 0.000 1.149 264 G CA 0.003 45.095 45.100 -0.013 0.000 0.785 264 G HN 0.399 nan 8.290 nan 0.000 0.536 265 S N -0.524 115.167 115.700 -0.015 0.000 2.605 265 S HA 0.698 5.143 4.470 -0.042 0.000 0.308 265 S C 0.042 174.630 174.600 -0.019 0.000 1.113 265 S CA -0.368 57.822 58.200 -0.018 0.000 1.049 265 S CB 1.899 65.094 63.200 -0.009 0.000 1.001 265 S HN 0.496 nan 8.310 nan 0.000 0.480 266 G N 1.472 110.251 108.800 -0.034 0.000 2.798 266 G HA2 0.763 4.698 3.960 -0.042 0.000 0.286 266 G HA3 0.763 4.698 3.960 -0.042 0.000 0.286 266 G C -1.619 173.230 174.900 -0.085 0.000 1.389 266 G CA -0.815 44.260 45.100 -0.042 0.000 0.894 266 G HN 0.482 nan 8.290 nan 0.000 0.488 267 R N -0.836 119.597 120.500 -0.111 0.000 2.561 267 R HA 0.619 4.934 4.340 -0.042 0.000 0.297 267 R C -1.460 174.763 176.300 -0.128 0.000 0.969 267 R CA -0.694 55.279 56.100 -0.213 0.000 0.879 267 R CB 1.571 31.600 30.300 -0.453 0.000 1.178 267 R HN 0.445 nan 8.270 nan 0.000 0.445 268 L N 5.459 126.616 121.223 -0.110 0.000 2.272 268 L HA 0.563 4.878 4.340 -0.042 0.000 0.289 268 L C -1.649 175.209 176.870 -0.021 0.000 1.032 268 L CA -0.267 54.547 54.840 -0.043 0.000 0.810 268 L CB 1.030 43.072 42.059 -0.029 0.000 1.205 268 L HN 0.598 nan 8.230 nan 0.000 0.422 269 L N 5.890 127.146 121.223 0.055 0.000 2.346 269 L HA 0.758 5.073 4.340 -0.042 0.000 0.276 269 L C -0.516 176.485 176.870 0.218 0.000 1.006 269 L CA -0.589 54.340 54.840 0.147 0.000 0.817 269 L CB 1.911 44.113 42.059 0.237 0.000 1.272 269 L HN 0.399 nan 8.230 nan 0.000 0.421 270 V N 1.733 121.711 119.914 0.107 0.000 2.876 270 V HA 0.966 5.061 4.120 -0.042 0.000 0.312 270 V C -1.121 174.788 176.094 -0.307 0.000 1.085 270 V CA -0.261 61.996 62.300 -0.073 0.000 0.945 270 V CB 2.016 33.807 31.823 -0.052 0.000 1.017 270 V HN 0.896 nan 8.190 nan 0.000 0.428 271 A N 4.602 127.020 122.820 -0.669 0.000 2.422 271 A HA 1.040 5.335 4.320 -0.042 0.000 0.302 271 A C -0.621 176.746 177.584 -0.360 0.000 1.041 271 A CA 0.009 51.708 52.037 -0.564 0.000 0.708 271 A CB 1.817 20.282 19.000 -0.891 0.000 1.257 271 A HN 2.122 nan 8.150 nan 0.000 0.414 272 A N 1.932 124.635 122.820 -0.195 0.000 2.594 272 A HA 0.820 5.115 4.320 -0.042 0.000 0.295 272 A C -0.727 176.811 177.584 -0.076 0.000 1.071 272 A CA -0.701 51.264 52.037 -0.121 0.000 0.685 272 A CB 1.277 20.223 19.000 -0.090 0.000 1.285 272 A HN 0.798 nan 8.150 nan 0.000 0.405 273 R N 0.284 120.752 120.500 -0.054 0.000 2.346 273 R HA 0.592 4.907 4.340 -0.042 0.000 0.311 273 R C -1.544 174.743 176.300 -0.022 0.000 0.983 273 R CA -0.505 55.575 56.100 -0.032 0.000 0.880 273 R CB 1.295 31.579 30.300 -0.027 0.000 1.100 273 R HN 0.496 nan 8.270 nan 0.000 0.453 274 L N 3.268 124.484 121.223 -0.011 0.000 2.324 274 L HA 0.340 4.655 4.340 -0.042 0.000 0.274 274 L C 0.938 177.809 176.870 0.001 0.000 1.012 274 L CA 0.332 55.169 54.840 -0.005 0.000 0.859 274 L CB 1.510 43.569 42.059 -0.001 0.000 1.224 274 L HN 0.972 nan 8.230 nan 0.000 0.429 275 G N 2.346 111.144 108.800 -0.003 0.000 2.591 275 G HA2 -0.421 3.514 3.960 -0.042 0.000 0.298 275 G HA3 -0.421 3.514 3.960 -0.042 0.000 0.298 275 G C 0.846 175.741 174.900 -0.009 0.000 1.195 275 G CA 0.665 45.763 45.100 -0.004 0.000 0.989 275 G HN 0.657 nan 8.290 nan 0.000 0.551 276 T N -1.982 112.564 114.554 -0.013 0.000 3.081 276 T HA 0.387 4.712 4.350 -0.042 0.000 0.250 276 T C 1.043 175.732 174.700 -0.018 0.000 1.100 276 T CA 1.521 63.606 62.100 -0.025 0.000 1.038 276 T CB 0.020 68.859 68.868 -0.048 0.000 0.962 276 T HN 0.773 nan 8.240 nan 0.000 0.516 277 T N 3.037 117.595 114.554 0.007 0.000 2.729 277 T HA 0.362 4.687 4.350 -0.042 0.000 0.296 277 T C -0.169 174.543 174.700 0.020 0.000 0.928 277 T CA -0.513 61.611 62.100 0.039 0.000 1.045 277 T CB 1.069 69.990 68.868 0.088 0.000 0.902 277 T HN 0.277 nan 8.240 nan 0.000 0.500 278 R N 3.718 124.229 120.500 0.018 0.000 2.265 278 R HA 0.533 4.848 4.340 -0.042 0.000 0.319 278 R C -0.897 175.405 176.300 0.002 0.000 1.006 278 R CA -0.504 55.593 56.100 -0.006 0.000 0.880 278 R CB 0.375 30.665 30.300 -0.017 0.000 1.077 278 R HN 0.579 nan 8.270 nan 0.000 0.454 279 L N 5.835 127.045 121.223 -0.021 0.000 2.346 279 L HA 0.540 4.855 4.340 -0.042 0.000 0.274 279 L C -0.636 176.212 176.870 -0.038 0.000 1.007 279 L CA -0.960 53.871 54.840 -0.014 0.000 0.818 279 L CB 1.795 43.845 42.059 -0.016 0.000 1.284 279 L HN 0.481 nan 8.230 nan 0.000 0.424 280 L N 1.612 122.831 121.223 -0.007 0.000 2.333 280 L HA 0.713 5.028 4.340 -0.042 0.000 0.269 280 L C -1.090 175.791 176.870 0.017 0.000 1.010 280 L CA -0.601 54.239 54.840 0.001 0.000 0.818 280 L CB 2.128 44.225 42.059 0.064 0.000 1.306 280 L HN 0.519 nan 8.230 nan 0.000 0.430 281 D N 0.440 120.853 120.400 0.021 0.000 2.653 281 D HA 0.436 5.051 4.640 -0.042 0.000 0.258 281 D C -1.810 174.512 176.300 0.037 0.000 1.252 281 D CA -0.350 53.667 54.000 0.029 0.000 0.777 281 D CB 2.567 43.371 40.800 0.006 0.000 1.339 281 D HN 0.726 nan 8.370 nan 0.000 0.422 282 N N 0.260 118.973 118.700 0.022 0.000 2.823 282 N HA 0.681 5.396 4.740 -0.042 0.000 0.251 282 N C -1.733 173.743 175.510 -0.057 0.000 1.392 282 N CA -0.764 52.273 53.050 -0.021 0.000 0.864 282 N CB 1.764 40.226 38.487 -0.042 0.000 1.481 282 N HN 0.406 nan 8.380 nan 0.000 0.508 283 I N -0.491 120.016 120.570 -0.106 0.000 2.918 283 I HA 0.710 4.855 4.170 -0.042 0.000 0.301 283 I C -1.004 175.026 176.117 -0.146 0.000 1.312 283 I CA -1.070 60.172 61.300 -0.097 0.000 1.007 283 I CB 2.094 40.065 38.000 -0.049 0.000 1.281 283 I HN 0.961 nan 8.210 nan 0.000 0.440 284 A N 7.010 129.757 122.820 -0.122 0.000 2.477 284 A HA 0.569 4.864 4.320 -0.042 0.000 0.246 284 A C -0.714 176.814 177.584 -0.094 0.000 1.078 284 A CA 0.099 52.068 52.037 -0.115 0.000 0.770 284 A CB 0.067 19.023 19.000 -0.074 0.000 1.011 284 A HN 0.460 nan 8.150 nan 0.000 0.494 285 I N 1.855 122.373 120.570 -0.087 0.000 2.466 285 I HA 0.334 4.479 4.170 -0.042 0.000 0.289 285 I C -0.586 175.494 176.117 -0.062 0.000 1.026 285 I CA -0.392 60.864 61.300 -0.075 0.000 1.078 285 I CB 1.735 39.698 38.000 -0.062 0.000 1.249 285 I HN 0.723 nan 8.210 nan 0.000 0.429 286 E N 5.832 125.993 120.200 -0.064 0.000 2.158 286 E HA 0.498 4.824 4.350 -0.042 0.000 0.271 286 E C -0.590 175.985 176.600 -0.042 0.000 0.911 286 E CA -0.538 55.834 56.400 -0.048 0.000 0.767 286 E CB 2.220 31.892 29.700 -0.047 0.000 1.120 286 E HN 0.270 nan 8.360 nan 0.000 0.405 287 I N 2.298 122.850 120.570 -0.030 0.000 2.395 287 I HA 0.255 4.400 4.170 -0.042 0.000 0.289 287 I C 1.372 177.478 176.117 -0.019 0.000 1.023 287 I CA 0.073 61.359 61.300 -0.023 0.000 1.350 287 I CB 0.535 38.525 38.000 -0.018 0.000 1.409 287 I HN 0.871 nan 8.210 nan 0.000 0.507 288 G N 4.525 113.315 108.800 -0.016 0.000 2.258 288 G HA2 -0.229 3.706 3.960 -0.042 0.000 0.274 288 G HA3 -0.229 3.706 3.960 -0.042 0.000 0.274 288 G C 0.324 175.216 174.900 -0.013 0.000 1.021 288 G CA 0.695 45.788 45.100 -0.012 0.000 0.798 288 G HN 0.669 nan 8.290 nan 0.000 0.507 289 T N 0.000 114.542 114.554 -0.021 0.000 3.816 289 T HA 0.000 4.325 4.350 -0.042 0.000 0.228 289 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 289 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658