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 3isj_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 0.000 176.087 176.117 -0.051 0.000 1.063 3 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 3 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 4 P HA 0.765 nan 4.420 nan 0.000 0.310 4 P C -0.710 176.610 177.300 0.032 0.000 1.309 4 P CA -0.751 62.352 63.100 0.005 0.000 0.769 4 P CB 0.529 32.253 31.700 0.040 0.000 1.327 5 A N -0.116 122.738 122.820 0.057 0.000 2.520 5 A HA 0.320 4.606 4.320 -0.056 0.000 0.245 5 A C -0.726 176.879 177.584 0.035 0.000 1.072 5 A CA 0.057 52.060 52.037 -0.057 0.000 0.761 5 A CB -0.976 17.910 19.000 -0.190 0.000 1.004 5 A HN 0.488 nan 8.150 nan 0.000 0.499 6 F N 4.442 124.269 119.950 -0.205 0.000 2.496 6 F HA 0.385 4.879 4.527 -0.055 0.000 0.341 6 F C -0.464 175.219 175.800 -0.196 0.000 1.134 6 F CA -0.676 57.255 58.000 -0.116 0.000 0.968 6 F CB 1.090 40.091 39.000 0.002 0.000 1.205 6 F HN 0.628 nan 8.300 nan 0.000 0.436 7 H N 6.740 125.532 119.070 -0.462 0.000 2.761 7 H HA 0.314 4.836 4.556 -0.056 0.000 0.284 7 H C -2.466 172.381 175.328 -0.801 0.000 1.105 7 H CA -2.133 53.644 56.048 -0.451 0.000 1.352 7 H CB 0.712 30.330 29.762 -0.241 0.000 1.423 7 H HN 0.374 nan 8.280 nan 0.000 0.464 8 P HA 0.094 nan 4.420 nan 0.000 0.274 8 P C 1.146 178.326 177.300 -0.200 0.000 1.237 8 P CA 0.316 63.146 63.100 -0.450 0.000 0.793 8 P CB 0.799 32.466 31.700 -0.055 0.000 0.977 9 G N -0.325 108.414 108.800 -0.102 0.000 2.220 9 G HA2 -0.248 3.679 3.960 -0.056 0.000 0.269 9 G HA3 -0.248 3.679 3.960 -0.056 0.000 0.269 9 G C 0.015 174.874 174.900 -0.067 0.000 0.977 9 G CA 0.195 45.264 45.100 -0.051 0.000 0.634 9 G HN 0.611 nan 8.290 nan 0.000 0.539 10 E N -0.624 119.504 120.200 -0.120 0.000 2.249 10 E HA 0.613 4.929 4.350 -0.056 0.000 0.263 10 E C -0.547 176.004 176.600 -0.081 0.000 0.950 10 E CA -1.220 55.124 56.400 -0.094 0.000 0.827 10 E CB 1.982 31.626 29.700 -0.093 0.000 1.220 10 E HN 0.191 nan 8.360 nan 0.000 0.411 11 L N 2.329 123.522 121.223 -0.050 0.000 2.313 11 L HA 0.197 4.504 4.340 -0.056 0.000 0.282 11 L C -0.777 176.055 176.870 -0.064 0.000 1.092 11 L CA -0.031 54.789 54.840 -0.032 0.000 0.831 11 L CB 0.065 42.109 42.059 -0.023 0.000 1.159 11 L HN 0.329 nan 8.230 nan 0.000 0.442 12 N N 4.891 123.553 118.700 -0.063 0.000 2.444 12 N HA 0.297 5.003 4.740 -0.056 0.000 0.262 12 N C -1.253 173.993 175.510 -0.440 0.000 0.974 12 N CA -0.399 52.517 53.050 -0.222 0.000 0.933 12 N CB 2.139 40.595 38.487 -0.052 0.000 1.137 12 N HN 0.378 nan 8.380 nan 0.000 0.498 13 V N 3.986 123.600 119.914 -0.500 0.000 2.333 13 V HA 0.337 4.424 4.120 -0.056 0.000 0.274 13 V C -0.791 175.010 176.094 -0.488 0.000 1.028 13 V CA -0.539 61.552 62.300 -0.349 0.000 0.851 13 V CB -0.469 31.271 31.823 -0.140 0.000 1.000 13 V HN 0.443 nan 8.190 nan 0.000 0.456 14 Y N 2.031 122.424 120.300 0.155 0.000 2.446 14 Y HA 0.480 4.996 4.550 -0.058 0.000 0.338 14 Y C 1.232 177.280 175.900 0.246 0.000 1.055 14 Y CA -0.713 57.493 58.100 0.177 0.000 1.101 14 Y CB 2.185 40.738 38.460 0.155 0.000 1.221 14 Y HN 0.464 nan 8.280 nan 0.000 0.460 15 S N 0.752 116.654 115.700 0.337 0.000 2.502 15 S HA 0.305 4.741 4.470 -0.056 0.000 0.228 15 S C 0.578 175.336 174.600 0.263 0.000 1.061 15 S CA 0.174 58.497 58.200 0.204 0.000 0.935 15 S CB 0.204 63.477 63.200 0.122 0.000 0.809 15 S HN 0.692 nan 8.310 nan 0.000 0.510 16 A N 2.334 125.322 122.820 0.279 0.000 2.320 16 A HA 0.546 4.832 4.320 -0.056 0.000 0.287 16 A C -1.815 175.905 177.584 0.228 0.000 1.181 16 A CA -1.453 50.706 52.037 0.204 0.000 0.831 16 A CB 0.311 19.376 19.000 0.108 0.000 1.102 16 A HN 0.082 nan 8.150 nan 0.000 0.513 17 P HA -0.180 nan 4.420 nan 0.000 0.216 17 P C 1.685 178.914 177.300 -0.118 0.000 1.153 17 P CA 2.137 65.277 63.100 0.068 0.000 0.858 17 P CB 0.243 31.988 31.700 0.074 0.000 0.789 18 G N -0.839 107.920 108.800 -0.069 0.000 2.403 18 G HA2 -0.208 3.719 3.960 -0.056 0.000 0.216 18 G HA3 -0.208 3.719 3.960 -0.056 0.000 0.216 18 G C 1.221 176.029 174.900 -0.152 0.000 1.154 18 G CA 0.677 45.715 45.100 -0.103 0.000 0.784 18 G HN 0.165 nan 8.290 nan 0.000 0.538 19 D N 0.068 120.386 120.400 -0.136 0.000 2.084 19 D HA -0.102 4.504 4.640 -0.056 0.000 0.194 19 D C 2.601 178.607 176.300 -0.489 0.000 0.990 19 D CA 0.750 54.603 54.000 -0.244 0.000 0.826 19 D CB -0.609 40.132 40.800 -0.100 0.000 0.971 19 D HN 0.097 nan 8.370 nan 0.000 0.453 20 V N 0.461 120.102 119.914 -0.455 0.000 2.427 20 V HA -0.195 3.891 4.120 -0.056 0.000 0.248 20 V C 2.157 177.963 176.094 -0.480 0.000 1.051 20 V CA 1.898 63.852 62.300 -0.576 0.000 1.048 20 V CB -0.457 30.928 31.823 -0.731 0.000 0.666 20 V HN 0.210 nan 8.190 nan 0.000 0.456 21 A N -0.383 122.198 122.820 -0.398 0.000 1.858 21 A HA -0.237 4.050 4.320 -0.056 0.000 0.216 21 A C 1.993 179.427 177.584 -0.250 0.000 1.190 21 A CA 2.016 53.877 52.037 -0.292 0.000 0.617 21 A CB -0.804 18.062 19.000 -0.223 0.000 0.827 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 D N -0.224 120.032 120.400 -0.240 0.000 2.104 22 D HA -0.126 4.480 4.640 -0.056 0.000 0.194 22 D C 2.102 178.258 176.300 -0.241 0.000 0.994 22 D CA 1.652 55.529 54.000 -0.205 0.000 0.830 22 D CB -0.553 40.140 40.800 -0.177 0.000 0.959 22 D HN 0.206 nan 8.370 nan 0.000 0.452 23 V N 0.538 120.251 119.914 -0.336 0.000 2.343 23 V HA -0.211 3.875 4.120 -0.056 0.000 0.247 23 V C 2.595 178.483 176.094 -0.343 0.000 1.051 23 V CA 1.739 63.821 62.300 -0.364 0.000 1.036 23 V CB -0.625 30.890 31.823 -0.514 0.000 0.654 23 V HN 0.179 nan 8.190 nan 0.000 0.451 24 S N -0.088 115.420 115.700 -0.320 0.000 2.359 24 S HA -0.304 4.133 4.470 -0.056 0.000 0.223 24 S C 2.282 176.761 174.600 -0.202 0.000 1.039 24 S CA 2.166 60.213 58.200 -0.254 0.000 1.042 24 S CB -0.420 62.642 63.200 -0.230 0.000 0.915 24 S HN 0.553 nan 8.310 nan 0.000 0.439 25 R N 0.526 120.917 120.500 -0.182 0.000 2.120 25 R HA -0.061 4.246 4.340 -0.056 0.000 0.234 25 R C 2.232 178.455 176.300 -0.129 0.000 1.123 25 R CA 1.365 57.383 56.100 -0.137 0.000 0.975 25 R CB -0.625 29.600 30.300 -0.124 0.000 0.866 25 R HN 0.478 nan 8.270 nan 0.000 0.446 26 A N 1.156 123.884 122.820 -0.154 0.000 1.872 26 A HA -0.076 4.211 4.320 -0.056 0.000 0.214 26 A C 2.217 179.717 177.584 -0.140 0.000 1.187 26 A CA 0.936 52.892 52.037 -0.135 0.000 0.614 26 A CB -0.459 18.456 19.000 -0.142 0.000 0.826 26 A HN 0.322 nan 8.150 nan 0.000 0.442 27 L N -1.028 120.075 121.223 -0.200 0.000 2.191 27 L HA -0.101 4.205 4.340 -0.056 0.000 0.212 27 L C 2.657 179.458 176.870 -0.116 0.000 1.103 27 L CA 1.335 56.063 54.840 -0.187 0.000 0.769 27 L CB -0.357 41.530 42.059 -0.286 0.000 0.908 27 L HN 0.377 nan 8.230 nan 0.000 0.438 28 R N 0.134 120.569 120.500 -0.109 0.000 2.189 28 R HA -0.083 4.223 4.340 -0.056 0.000 0.223 28 R C 2.020 178.286 176.300 -0.057 0.000 1.092 28 R CA 0.797 56.852 56.100 -0.075 0.000 0.989 28 R CB 0.029 30.284 30.300 -0.075 0.000 0.876 28 R HN 0.363 nan 8.270 nan 0.000 0.457 29 L N -0.985 120.202 121.223 -0.060 0.000 2.084 29 L HA -0.022 4.285 4.340 -0.056 0.000 0.202 29 L C 2.381 179.231 176.870 -0.034 0.000 1.074 29 L CA 1.306 56.120 54.840 -0.044 0.000 0.757 29 L CB -0.898 41.135 42.059 -0.044 0.000 0.918 29 L HN 0.187 nan 8.230 nan 0.000 0.444 30 T N -1.134 113.399 114.554 -0.036 0.000 3.179 30 T HA -0.060 4.256 4.350 -0.056 0.000 0.269 30 T C 1.428 176.119 174.700 -0.016 0.000 1.187 30 T CA 0.821 62.908 62.100 -0.021 0.000 1.054 30 T CB -0.769 68.088 68.868 -0.017 0.000 0.874 30 T HN 0.669 nan 8.240 nan 0.000 0.568 31 G N 0.989 109.776 108.800 -0.022 0.000 2.162 31 G HA2 -0.266 3.661 3.960 -0.056 0.000 0.260 31 G HA3 -0.266 3.661 3.960 -0.056 0.000 0.260 31 G C 0.193 175.087 174.900 -0.010 0.000 0.976 31 G CA 0.088 45.180 45.100 -0.013 0.000 0.655 31 G HN 0.731 nan 8.290 nan 0.000 0.533 32 R N -0.278 120.211 120.500 -0.019 0.000 2.615 32 R HA 0.562 4.868 4.340 -0.056 0.000 0.270 32 R C 0.327 176.617 176.300 -0.016 0.000 1.081 32 R CA -0.328 55.764 56.100 -0.013 0.000 1.154 32 R CB 0.656 30.943 30.300 -0.021 0.000 1.063 32 R HN 0.216 nan 8.270 nan 0.000 0.519 33 R N 0.930 121.429 120.500 -0.001 0.000 2.310 33 R HA 0.244 4.551 4.340 -0.056 0.000 0.324 33 R C -0.762 175.546 176.300 0.013 0.000 0.955 33 R CA -0.581 55.523 56.100 0.008 0.000 0.830 33 R CB 1.732 32.047 30.300 0.027 0.000 1.154 33 R HN 0.287 nan 8.270 nan 0.000 0.458 34 V N 5.460 125.374 119.914 0.001 0.000 2.439 34 V HA 0.155 4.241 4.120 -0.056 0.000 0.271 34 V C 0.357 176.482 176.094 0.052 0.000 1.040 34 V CA 0.162 62.461 62.300 -0.002 0.000 1.002 34 V CB 0.757 32.559 31.823 -0.037 0.000 1.000 34 V HN 0.619 nan 8.190 nan 0.000 0.477 35 M N 6.198 125.837 119.600 0.065 0.000 2.294 35 M HA 0.502 4.948 4.480 -0.056 0.000 0.335 35 M C -0.844 175.522 176.300 0.110 0.000 1.079 35 M CA -0.781 54.611 55.300 0.153 0.000 0.982 35 M CB 1.511 34.157 32.600 0.077 0.000 1.651 35 M HN 0.503 nan 8.290 nan 0.000 0.437 36 L N 4.614 125.946 121.223 0.182 0.000 2.313 36 L HA 0.615 4.921 4.340 -0.056 0.000 0.283 36 L C -1.110 175.817 176.870 0.095 0.000 1.013 36 L CA -0.381 54.520 54.840 0.101 0.000 0.816 36 L CB 1.486 43.582 42.059 0.062 0.000 1.236 36 L HN 0.469 nan 8.230 nan 0.000 0.419 37 V N 6.788 126.715 119.914 0.021 0.000 2.284 37 V HA 0.407 4.493 4.120 -0.056 0.000 0.274 37 V C -2.262 173.813 176.094 -0.032 0.000 1.023 37 V CA -1.415 60.863 62.300 -0.035 0.000 0.808 37 V CB 0.959 32.761 31.823 -0.035 0.000 1.035 37 V HN 0.699 nan 8.190 nan 0.000 0.445 38 P HA 0.293 nan 4.420 nan 0.000 0.281 38 P C 0.013 177.371 177.300 0.096 0.000 1.286 38 P CA 0.271 63.388 63.100 0.028 0.000 0.772 38 P CB 0.674 32.401 31.700 0.046 0.000 0.862 39 T N -0.012 114.609 114.554 0.113 0.000 2.930 39 T HA 0.509 4.826 4.350 -0.056 0.000 0.290 39 T C 0.553 175.326 174.700 0.122 0.000 1.052 39 T CA -0.925 61.244 62.100 0.115 0.000 1.017 39 T CB 1.070 69.870 68.868 -0.114 0.000 1.137 39 T HN 0.125 nan 8.240 nan 0.000 0.511 40 M N 1.891 121.578 119.600 0.145 0.000 2.626 40 M HA 0.306 4.752 4.480 -0.056 0.000 0.262 40 M C 1.321 177.713 176.300 0.153 0.000 1.256 40 M CA 0.063 55.413 55.300 0.084 0.000 0.981 40 M CB -0.736 31.813 32.600 -0.085 0.000 1.492 40 M HN 1.201 nan 8.290 nan 0.000 0.474 41 G N 1.439 110.256 108.800 0.028 0.000 2.641 41 G HA2 -0.164 3.762 3.960 -0.056 0.000 0.254 41 G HA3 -0.164 3.762 3.960 -0.056 0.000 0.254 41 G C 0.218 175.128 174.900 0.015 0.000 1.315 41 G CA -0.021 45.067 45.100 -0.020 0.000 0.907 41 G HN 1.156 nan 8.290 nan 0.000 0.572 42 A N -2.124 120.709 122.820 0.022 0.000 2.362 42 A HA -0.030 4.256 4.320 -0.056 0.000 0.290 42 A C 0.729 178.337 177.584 0.041 0.000 1.441 42 A CA 1.639 53.694 52.037 0.031 0.000 0.743 42 A CB -1.848 17.162 19.000 0.016 0.000 1.125 42 A HN 1.764 nan 8.150 nan 0.000 0.378 43 L N 1.370 122.555 121.223 -0.063 0.000 2.439 43 L HA 0.597 4.903 4.340 -0.056 0.000 0.269 43 L C 0.899 177.828 176.870 0.098 0.000 1.179 43 L CA 0.019 54.794 54.840 -0.108 0.000 0.828 43 L CB 0.546 42.505 42.059 -0.166 0.000 1.106 43 L HN 0.897 nan 8.230 nan 0.000 0.467 44 H N -1.319 117.972 119.070 0.368 0.000 2.960 44 H HA 0.287 4.809 4.556 -0.057 0.000 0.303 44 H C 0.279 175.679 175.328 0.120 0.000 1.412 44 H CA -0.926 55.215 56.048 0.157 0.000 1.227 44 H CB 0.499 30.316 29.762 0.091 0.000 1.912 44 H HN 0.367 nan 8.280 nan 0.000 0.583 45 E N 0.481 120.839 120.200 0.263 0.000 2.147 45 E HA -0.131 4.185 4.350 -0.056 0.000 0.199 45 E C 2.172 178.878 176.600 0.176 0.000 1.005 45 E CA 2.228 58.726 56.400 0.164 0.000 0.810 45 E CB -0.884 28.884 29.700 0.112 0.000 0.736 45 E HN 0.805 nan 8.360 nan 0.000 0.460 46 G N -0.736 108.279 108.800 0.359 0.000 2.459 46 G HA2 -0.342 3.584 3.960 -0.056 0.000 0.217 46 G HA3 -0.342 3.584 3.960 -0.056 0.000 0.217 46 G C 1.237 176.126 174.900 -0.018 0.000 1.183 46 G CA 1.325 46.548 45.100 0.205 0.000 0.776 46 G HN 0.463 nan 8.290 nan 0.000 0.552 47 H N 0.201 119.200 119.070 -0.117 0.000 2.357 47 H HA -0.033 4.488 4.556 -0.057 0.000 0.296 47 H C 2.572 177.865 175.328 -0.058 0.000 1.108 47 H CA 1.452 57.419 56.048 -0.136 0.000 1.273 47 H CB -0.112 29.496 29.762 -0.256 0.000 1.367 47 H HN 0.257 nan 8.280 nan 0.000 0.498 48 L N -0.352 120.918 121.223 0.079 0.000 2.240 48 L HA -0.021 4.285 4.340 -0.056 0.000 0.211 48 L C 2.736 179.619 176.870 0.022 0.000 1.106 48 L CA 0.597 55.462 54.840 0.042 0.000 0.793 48 L CB -0.521 41.564 42.059 0.042 0.000 0.927 48 L HN 0.343 nan 8.230 nan 0.000 0.446 49 A N 0.718 123.560 122.820 0.037 0.000 1.933 49 A HA -0.144 4.142 4.320 -0.056 0.000 0.218 49 A C 2.279 179.872 177.584 0.016 0.000 1.175 49 A CA 1.278 53.335 52.037 0.033 0.000 0.628 49 A CB -0.528 18.505 19.000 0.056 0.000 0.814 49 A HN 0.338 nan 8.150 nan 0.000 0.444 50 L N -0.732 120.504 121.223 0.022 0.000 2.027 50 L HA -0.155 4.151 4.340 -0.056 0.000 0.206 50 L C 2.560 179.331 176.870 -0.165 0.000 1.074 50 L CA 1.164 56.002 54.840 -0.003 0.000 0.745 50 L CB -0.833 41.257 42.059 0.053 0.000 0.898 50 L HN 0.237 nan 8.230 nan 0.000 0.433 51 V N 0.115 119.963 119.914 -0.111 0.000 2.233 51 V HA -0.335 3.752 4.120 -0.056 0.000 0.247 51 V C 2.677 178.668 176.094 -0.172 0.000 1.050 51 V CA 1.969 64.180 62.300 -0.149 0.000 1.010 51 V CB -0.617 31.167 31.823 -0.065 0.000 0.637 51 V HN 0.399 nan 8.190 nan 0.000 0.444 52 R N -0.181 120.261 120.500 -0.097 0.000 2.091 52 R HA -0.171 4.135 4.340 -0.056 0.000 0.238 52 R C 2.388 178.630 176.300 -0.098 0.000 1.136 52 R CA 1.621 57.678 56.100 -0.073 0.000 0.959 52 R CB -0.661 29.623 30.300 -0.027 0.000 0.856 52 R HN 0.570 nan 8.270 nan 0.000 0.437 53 A N 0.813 123.566 122.820 -0.111 0.000 1.933 53 A HA -0.106 4.180 4.320 -0.056 0.000 0.218 53 A C 2.322 179.724 177.584 -0.304 0.000 1.175 53 A CA 1.646 53.630 52.037 -0.088 0.000 0.628 53 A CB -0.656 18.376 19.000 0.054 0.000 0.814 53 A HN 0.420 nan 8.150 nan 0.000 0.444 54 A N -0.385 121.991 122.820 -0.740 0.000 1.877 54 A HA -0.145 4.142 4.320 -0.056 0.000 0.216 54 A C 2.131 179.513 177.584 -0.337 0.000 1.186 54 A CA 1.709 53.159 52.037 -0.979 0.000 0.620 54 A CB -0.439 17.966 19.000 -0.993 0.000 0.822 54 A HN 0.372 nan 8.150 nan 0.000 0.443 55 K N -0.092 120.175 120.400 -0.221 0.000 2.152 55 K HA -0.180 4.107 4.320 -0.056 0.000 0.206 55 K C 1.765 178.333 176.600 -0.053 0.000 1.048 55 K CA 1.654 57.881 56.287 -0.101 0.000 0.933 55 K CB -0.176 32.282 32.500 -0.071 0.000 0.721 55 K HN 0.709 nan 8.250 nan 0.000 0.447 56 R N 0.080 120.552 120.500 -0.047 0.000 2.346 56 R HA 0.097 4.403 4.340 -0.056 0.000 0.225 56 R C -0.111 176.202 176.300 0.022 0.000 0.987 56 R CA -0.022 56.076 56.100 -0.003 0.000 1.106 56 R CB -0.074 30.232 30.300 0.010 0.000 1.090 56 R HN -0.243 nan 8.270 nan 0.000 0.502 57 V N 2.507 122.435 119.914 0.023 0.000 2.383 57 V HA 0.273 4.360 4.120 -0.056 0.000 0.275 57 V C -2.087 174.030 176.094 0.039 0.000 1.036 57 V CA -2.529 59.805 62.300 0.057 0.000 0.889 57 V CB 1.326 33.214 31.823 0.110 0.000 0.985 57 V HN 0.138 nan 8.190 nan 0.000 0.459 58 P HA 0.039 nan 4.420 nan 0.000 0.255 58 P C 0.970 178.287 177.300 0.027 0.000 1.161 58 P CA 1.581 64.698 63.100 0.029 0.000 0.768 58 P CB 0.200 31.917 31.700 0.028 0.000 0.746 59 G N 2.548 111.362 108.800 0.024 0.000 2.179 59 G HA2 -0.263 3.663 3.960 -0.056 0.000 0.257 59 G HA3 -0.263 3.663 3.960 -0.056 0.000 0.257 59 G C 0.315 175.230 174.900 0.024 0.000 1.010 59 G CA 0.245 45.360 45.100 0.024 0.000 0.736 59 G HN 0.729 nan 8.290 nan 0.000 0.513 60 S N -1.482 114.233 115.700 0.025 0.000 2.560 60 S HA 0.510 4.946 4.470 -0.056 0.000 0.284 60 S C 0.334 174.948 174.600 0.022 0.000 1.327 60 S CA -0.003 58.210 58.200 0.021 0.000 1.055 60 S CB 2.484 65.688 63.200 0.007 0.000 0.868 60 S HN 1.579 nan 8.310 nan 0.000 0.506 61 V N 3.942 123.865 119.914 0.014 0.000 2.495 61 V HA 0.578 4.664 4.120 -0.056 0.000 0.298 61 V C -0.781 175.321 176.094 0.014 0.000 1.031 61 V CA -0.719 61.596 62.300 0.025 0.000 0.871 61 V CB 1.706 33.524 31.823 -0.007 0.000 0.988 61 V HN 0.885 nan 8.190 nan 0.000 0.432 62 V N 7.472 127.401 119.914 0.026 0.000 2.347 62 V HA 0.405 4.491 4.120 -0.056 0.000 0.280 62 V C -0.112 176.003 176.094 0.034 0.000 1.021 62 V CA -0.501 61.798 62.300 -0.001 0.000 0.847 62 V CB 1.682 33.475 31.823 -0.049 0.000 0.990 62 V HN 0.667 nan 8.190 nan 0.000 0.444 63 V N 6.369 126.303 119.914 0.032 0.000 2.364 63 V HA 0.329 4.415 4.120 -0.056 0.000 0.272 63 V C 0.079 176.211 176.094 0.063 0.000 1.036 63 V CA -0.469 61.869 62.300 0.064 0.000 0.880 63 V CB 1.533 33.382 31.823 0.044 0.000 0.991 63 V HN 0.593 nan 8.190 nan 0.000 0.460 64 V N 5.163 125.124 119.914 0.079 0.000 2.370 64 V HA 0.417 4.503 4.120 -0.056 0.000 0.279 64 V C 0.506 176.676 176.094 0.126 0.000 1.029 64 V CA -0.242 62.097 62.300 0.066 0.000 0.870 64 V CB 1.815 33.652 31.823 0.024 0.000 0.984 64 V HN 0.987 nan 8.190 nan 0.000 0.451 65 S N 6.293 122.075 115.700 0.137 0.000 2.541 65 S HA 0.751 5.187 4.470 -0.056 0.000 0.283 65 S C -0.707 173.950 174.600 0.096 0.000 1.196 65 S CA -0.638 57.672 58.200 0.183 0.000 1.062 65 S CB 1.118 64.477 63.200 0.266 0.000 1.009 65 S HN 0.512 nan 8.310 nan 0.000 0.502 66 I N 3.625 124.229 120.570 0.057 0.000 2.420 66 I HA 0.522 4.659 4.170 -0.056 0.000 0.282 66 I C -1.294 174.896 176.117 0.121 0.000 1.019 66 I CA -0.462 60.871 61.300 0.055 0.000 1.130 66 I CB 1.110 39.121 38.000 0.018 0.000 1.262 66 I HN 0.691 nan 8.210 nan 0.000 0.454 67 F N 6.497 126.416 119.950 -0.052 0.000 2.605 67 F HA 0.443 4.935 4.527 -0.058 0.000 0.320 67 F C -1.277 174.511 175.800 -0.019 0.000 1.159 67 F CA -0.708 57.258 58.000 -0.056 0.000 0.999 67 F CB 1.553 40.509 39.000 -0.073 0.000 1.258 67 F HN -0.022 nan 8.300 nan 0.000 0.464 68 V N 5.458 124.989 119.914 -0.638 0.000 2.339 68 V HA 0.173 4.259 4.120 -0.056 0.000 0.261 68 V C -0.038 175.496 176.094 -0.933 0.000 1.058 68 V CA -0.628 61.303 62.300 -0.615 0.000 0.897 68 V CB 0.605 32.118 31.823 -0.515 0.000 1.052 68 V HN 0.654 nan 8.190 nan 0.000 0.480 69 N N 8.626 127.042 118.700 -0.473 0.000 2.406 69 N HA 0.173 4.879 4.740 -0.056 0.000 0.265 69 N C -1.218 174.279 175.510 -0.020 0.000 1.203 69 N CA -1.783 51.159 53.050 -0.181 0.000 0.945 69 N CB 1.282 39.924 38.487 0.259 0.000 1.165 69 N HN 0.266 nan 8.380 nan 0.000 0.485 70 P HA -0.129 nan 4.420 nan 0.000 0.231 70 P C 1.189 178.500 177.300 0.018 0.000 1.158 70 P CA 0.904 63.937 63.100 -0.112 0.000 0.763 70 P CB 0.154 31.743 31.700 -0.186 0.000 0.805 71 M N 0.243 119.837 119.600 -0.010 0.000 2.388 71 M HA -0.081 4.365 4.480 -0.056 0.000 0.265 71 M C 1.908 178.215 176.300 0.012 0.000 1.088 71 M CA 1.303 56.579 55.300 -0.040 0.000 1.134 71 M CB -0.204 32.344 32.600 -0.087 0.000 1.384 71 M HN -0.075 nan 8.290 nan 0.000 0.447 72 Q N -0.628 119.180 119.800 0.014 0.000 2.403 72 Q HA 0.096 4.402 4.340 -0.056 0.000 0.203 72 Q C -0.429 175.510 176.000 -0.102 0.000 0.932 72 Q CA 0.066 55.748 55.803 -0.202 0.000 0.945 72 Q CB -0.058 28.415 28.738 -0.442 0.000 1.045 72 Q HN 0.321 nan 8.270 nan 0.000 0.511 73 F N 0.332 120.289 119.950 0.011 0.000 2.509 73 F HA 0.652 5.145 4.527 -0.056 0.000 0.334 73 F C 1.105 176.905 175.800 0.000 0.000 1.060 73 F CA -0.448 57.563 58.000 0.019 0.000 0.997 73 F CB 1.278 40.260 39.000 -0.030 0.000 1.271 73 F HN -0.005 nan 8.300 nan 0.000 0.488 74 G N -0.649 108.278 108.800 0.211 0.000 2.702 74 G HA2 0.550 4.477 3.960 -0.056 0.000 0.254 74 G HA3 0.550 4.477 3.960 -0.056 0.000 0.254 74 G C 0.069 175.033 174.900 0.107 0.000 1.380 74 G CA -0.189 44.981 45.100 0.117 0.000 1.042 74 G HN 1.322 nan 8.290 nan 0.000 0.557 75 A N -3.217 119.633 122.820 0.050 0.000 1.528 75 A HA 0.234 4.521 4.320 -0.056 0.000 0.214 75 A C 2.654 180.251 177.584 0.023 0.000 0.567 75 A CA 2.122 54.177 52.037 0.029 0.000 1.144 75 A CB -1.518 17.498 19.000 0.026 0.000 1.446 75 A HN 2.818 nan 8.150 nan 0.000 0.716 76 G N -2.220 106.596 108.800 0.027 0.000 3.757 76 G HA2 0.296 4.223 3.960 -0.056 0.000 0.215 76 G HA3 0.296 4.223 3.960 -0.056 0.000 0.215 76 G C 1.641 176.572 174.900 0.051 0.000 1.411 76 G CA 2.083 47.211 45.100 0.047 0.000 0.896 76 G HN 2.770 nan 8.290 nan 0.000 0.581 77 G N 0.024 108.855 108.800 0.051 0.000 2.383 77 G HA2 -0.349 3.578 3.960 -0.056 0.000 0.229 77 G HA3 -0.349 3.578 3.960 -0.056 0.000 0.229 77 G C 1.017 175.962 174.900 0.075 0.000 1.089 77 G CA 1.245 46.368 45.100 0.039 0.000 0.640 77 G HN 0.947 nan 8.290 nan 0.000 0.510 78 D N 0.401 120.898 120.400 0.162 0.000 2.127 78 D HA -0.132 4.475 4.640 -0.056 0.000 0.190 78 D C 2.548 178.995 176.300 0.243 0.000 1.000 78 D CA 1.769 55.970 54.000 0.336 0.000 0.839 78 D CB -0.244 40.894 40.800 0.562 0.000 0.955 78 D HN 0.456 nan 8.370 nan 0.000 0.446 79 L N 1.460 122.712 121.223 0.048 0.000 1.990 79 L HA -0.206 4.101 4.340 -0.056 0.000 0.213 79 L C 1.536 178.246 176.870 -0.266 0.000 1.072 79 L CA 1.986 56.564 54.840 -0.437 0.000 0.755 79 L CB -0.479 41.365 42.059 -0.358 0.000 0.889 79 L HN -0.099 nan 8.230 nan 0.000 0.432 80 D N -0.503 119.826 120.400 -0.118 0.000 2.312 80 D HA -0.027 4.579 4.640 -0.056 0.000 0.211 80 D C 2.067 178.351 176.300 -0.028 0.000 0.964 80 D CA 1.070 55.026 54.000 -0.074 0.000 0.877 80 D CB 0.073 40.840 40.800 -0.055 0.000 0.924 80 D HN 0.566 nan 8.370 nan 0.000 0.515 81 A N 0.514 123.333 122.820 -0.000 0.000 1.840 81 A HA -0.157 4.129 4.320 -0.056 0.000 0.214 81 A C 0.859 178.505 177.584 0.103 0.000 1.198 81 A CA 0.227 52.275 52.037 0.018 0.000 0.608 81 A CB -1.095 17.901 19.000 -0.007 0.000 0.839 81 A HN 0.234 nan 8.150 nan 0.000 0.443 82 Y N 2.609 122.940 120.300 0.051 0.000 2.921 82 Y HA -0.005 4.511 4.550 -0.057 0.000 0.366 82 Y C -1.872 174.084 175.900 0.093 0.000 1.280 82 Y CA -1.406 56.762 58.100 0.113 0.000 1.630 82 Y CB -0.077 38.404 38.460 0.034 0.000 1.151 82 Y HN 0.267 nan 8.280 nan 0.000 0.552 83 P HA 0.036 nan 4.420 nan 0.000 0.264 83 P C -1.101 176.210 177.300 0.017 0.000 1.193 83 P CA 0.462 63.505 63.100 -0.096 0.000 0.763 83 P CB 0.526 32.104 31.700 -0.204 0.000 0.810 84 R N 1.869 122.396 120.500 0.045 0.000 2.422 84 R HA 0.435 4.741 4.340 -0.056 0.000 0.307 84 R C -0.217 176.100 176.300 0.029 0.000 1.004 84 R CA -0.439 55.697 56.100 0.059 0.000 0.882 84 R CB 1.311 31.642 30.300 0.052 0.000 1.164 84 R HN 0.459 nan 8.270 nan 0.000 0.489 85 T N -0.840 113.729 114.554 0.024 0.000 3.658 85 T HA 0.229 4.545 4.350 -0.056 0.000 0.245 85 T C -2.260 172.444 174.700 0.007 0.000 1.292 85 T CA -1.580 60.526 62.100 0.011 0.000 1.598 85 T CB 1.127 69.998 68.868 0.004 0.000 0.861 85 T HN 0.143 nan 8.240 nan 0.000 0.663 86 P HA -0.087 nan 4.420 nan 0.000 0.216 86 P C 1.363 178.662 177.300 -0.002 0.000 1.150 86 P CA 0.969 64.071 63.100 0.003 0.000 0.837 86 P CB 0.188 31.892 31.700 0.005 0.000 0.786 87 D N 0.137 120.537 120.400 -0.001 0.000 2.242 87 D HA -0.206 4.400 4.640 -0.056 0.000 0.193 87 D C 1.499 177.796 176.300 -0.005 0.000 1.005 87 D CA 1.569 55.567 54.000 -0.003 0.000 0.856 87 D CB -0.810 39.990 40.800 -0.001 0.000 1.001 87 D HN 0.194 nan 8.370 nan 0.000 0.452 88 D N 0.900 121.298 120.400 -0.003 0.000 2.116 88 D HA -0.153 4.453 4.640 -0.056 0.000 0.193 88 D C 1.614 177.909 176.300 -0.008 0.000 0.998 88 D CA 0.984 54.982 54.000 -0.004 0.000 0.836 88 D CB -0.597 40.203 40.800 -0.000 0.000 0.951 88 D HN 0.237 nan 8.370 nan 0.000 0.449 89 D N 0.617 121.009 120.400 -0.013 0.000 2.126 89 D HA -0.143 4.464 4.640 -0.056 0.000 0.190 89 D C 2.339 178.625 176.300 -0.023 0.000 1.001 89 D CA 0.593 54.577 54.000 -0.027 0.000 0.841 89 D CB -0.528 40.252 40.800 -0.033 0.000 0.949 89 D HN 0.229 nan 8.370 nan 0.000 0.446 90 L N 0.223 121.437 121.223 -0.016 0.000 2.217 90 L HA -0.055 4.251 4.340 -0.056 0.000 0.211 90 L C 2.382 179.244 176.870 -0.013 0.000 1.107 90 L CA 0.806 55.638 54.840 -0.014 0.000 0.783 90 L CB -0.190 41.861 42.059 -0.013 0.000 0.919 90 L HN -0.022 nan 8.230 nan 0.000 0.442 91 A N -0.631 122.182 122.820 -0.011 0.000 1.897 91 A HA -0.176 4.111 4.320 -0.056 0.000 0.215 91 A C 2.213 179.792 177.584 -0.008 0.000 1.181 91 A CA 0.982 53.013 52.037 -0.010 0.000 0.620 91 A CB -0.301 18.695 19.000 -0.007 0.000 0.821 91 A HN 0.431 nan 8.150 nan 0.000 0.443 92 Q N -0.207 119.589 119.800 -0.007 0.000 2.124 92 Q HA -0.113 4.193 4.340 -0.056 0.000 0.202 92 Q C 2.036 178.032 176.000 -0.007 0.000 0.977 92 Q CA 1.314 57.115 55.803 -0.005 0.000 0.850 92 Q CB -0.362 28.374 28.738 -0.004 0.000 0.901 92 Q HN 0.663 nan 8.270 nan 0.000 0.429 93 L N -0.047 121.169 121.223 -0.011 0.000 2.072 93 L HA -0.121 4.185 4.340 -0.056 0.000 0.205 93 L C 2.647 179.513 176.870 -0.007 0.000 1.079 93 L CA 0.919 55.753 54.840 -0.010 0.000 0.752 93 L CB -0.427 41.627 42.059 -0.009 0.000 0.906 93 L HN 0.177 nan 8.230 nan 0.000 0.436 94 R N 0.291 120.785 120.500 -0.009 0.000 2.091 94 R HA -0.176 4.130 4.340 -0.056 0.000 0.238 94 R C 2.393 178.687 176.300 -0.010 0.000 1.136 94 R CA 1.519 57.612 56.100 -0.012 0.000 0.959 94 R CB -0.241 30.050 30.300 -0.015 0.000 0.856 94 R HN 0.349 nan 8.270 nan 0.000 0.437 95 A N 1.008 123.824 122.820 -0.008 0.000 1.908 95 A HA -0.158 4.129 4.320 -0.056 0.000 0.218 95 A C 1.728 179.309 177.584 -0.005 0.000 1.181 95 A CA 1.495 53.529 52.037 -0.006 0.000 0.627 95 A CB -0.324 18.674 19.000 -0.003 0.000 0.818 95 A HN 0.292 nan 8.150 nan 0.000 0.445 96 E N -1.096 119.101 120.200 -0.005 0.000 2.478 96 E HA 0.087 4.404 4.350 -0.056 0.000 0.198 96 E C 1.298 177.893 176.600 -0.007 0.000 1.046 96 E CA 0.736 57.132 56.400 -0.007 0.000 0.870 96 E CB -0.501 29.194 29.700 -0.009 0.000 0.818 96 E HN 0.880 nan 8.360 nan 0.000 0.527 97 G N 0.982 109.780 108.800 -0.004 0.000 2.147 97 G HA2 -0.283 3.644 3.960 -0.056 0.000 0.244 97 G HA3 -0.283 3.644 3.960 -0.056 0.000 0.244 97 G C 0.380 175.285 174.900 0.009 0.000 1.005 97 G CA 0.344 45.443 45.100 -0.000 0.000 0.713 97 G HN 0.188 nan 8.290 nan 0.000 0.515 98 V N 0.151 120.070 119.914 0.008 0.000 2.572 98 V HA 0.214 4.301 4.120 -0.056 0.000 0.291 98 V C 1.465 177.588 176.094 0.049 0.000 1.039 98 V CA 1.085 63.398 62.300 0.022 0.000 1.055 98 V CB 1.407 33.237 31.823 0.012 0.000 0.969 98 V HN 0.526 nan 8.190 nan 0.000 0.482 99 E N 3.728 123.987 120.200 0.099 0.000 2.340 99 E HA 0.268 4.584 4.350 -0.056 0.000 0.194 99 E C -0.119 176.623 176.600 0.235 0.000 0.996 99 E CA 0.457 56.957 56.400 0.167 0.000 0.869 99 E CB 0.445 30.329 29.700 0.307 0.000 0.835 99 E HN 0.630 nan 8.360 nan 0.000 0.493 100 I N 0.710 121.401 120.570 0.202 0.000 2.499 100 I HA 0.401 4.538 4.170 -0.056 0.000 0.288 100 I C -0.912 175.294 176.117 0.148 0.000 1.048 100 I CA -0.997 60.432 61.300 0.216 0.000 1.062 100 I CB 2.033 40.208 38.000 0.292 0.000 1.238 100 I HN -0.141 nan 8.210 nan 0.000 0.426 101 A N 6.039 128.926 122.820 0.112 0.000 2.276 101 A HA 0.657 4.944 4.320 -0.056 0.000 0.316 101 A C -1.128 176.605 177.584 0.248 0.000 1.229 101 A CA -0.297 51.819 52.037 0.130 0.000 0.851 101 A CB 0.662 19.694 19.000 0.054 0.000 1.165 101 A HN 0.545 nan 8.150 nan 0.000 0.513 102 F N 3.925 123.926 119.950 0.086 0.000 2.332 102 F HA 0.494 4.987 4.527 -0.058 0.000 0.368 102 F C 0.597 176.444 175.800 0.079 0.000 1.110 102 F CA -0.812 57.249 58.000 0.102 0.000 1.087 102 F CB 1.380 40.428 39.000 0.081 0.000 1.235 102 F HN 0.446 nan 8.300 nan 0.000 0.470 103 T N 5.648 120.152 114.554 -0.083 0.000 3.378 103 T HA 0.425 4.742 4.350 -0.056 0.000 0.359 103 T C -2.819 171.739 174.700 -0.237 0.000 1.815 103 T CA -1.924 60.078 62.100 -0.162 0.000 1.509 103 T CB 0.183 69.040 68.868 -0.018 0.000 1.049 103 T HN 0.364 nan 8.240 nan 0.000 0.705 104 P HA 0.184 nan 4.420 nan 0.000 0.272 104 P C 0.491 177.750 177.300 -0.068 0.000 1.223 104 P CA -0.012 62.847 63.100 -0.400 0.000 0.784 104 P CB 0.768 31.983 31.700 -0.810 0.000 0.923 105 T N -1.699 112.857 114.554 0.004 0.000 2.882 105 T HA 0.137 4.453 4.350 -0.056 0.000 0.287 105 T C 1.390 176.226 174.700 0.227 0.000 1.014 105 T CA -0.218 61.954 62.100 0.120 0.000 1.049 105 T CB -0.261 68.653 68.868 0.076 0.000 1.001 105 T HN 0.301 nan 8.240 nan 0.000 0.525 106 T N 1.336 116.092 114.554 0.335 0.000 2.867 106 T HA 0.006 4.323 4.350 -0.056 0.000 0.268 106 T C 2.322 177.195 174.700 0.289 0.000 1.057 106 T CA 1.166 63.529 62.100 0.439 0.000 1.136 106 T CB -0.679 68.353 68.868 0.274 0.000 0.874 106 T HN 0.805 nan 8.240 nan 0.000 0.466 107 A N 1.149 124.069 122.820 0.166 0.000 1.969 107 A HA 0.262 4.548 4.320 -0.056 0.000 0.218 107 A C 2.491 180.121 177.584 0.077 0.000 1.169 107 A CA 1.539 53.647 52.037 0.117 0.000 0.635 107 A CB -0.706 18.340 19.000 0.078 0.000 0.810 107 A HN 0.496 nan 8.150 nan 0.000 0.445 108 A N -1.687 121.157 122.820 0.040 0.000 2.072 108 A HA 0.184 4.470 4.320 -0.056 0.000 0.216 108 A C 1.998 179.524 177.584 -0.096 0.000 1.156 108 A CA 1.155 53.184 52.037 -0.014 0.000 0.701 108 A CB -0.246 18.749 19.000 -0.009 0.000 0.816 108 A HN 0.390 nan 8.150 nan 0.000 0.458 109 M N -1.986 117.515 119.600 -0.165 0.000 2.394 109 M HA 0.165 4.612 4.480 -0.056 0.000 0.266 109 M C -0.192 175.757 176.300 -0.584 0.000 1.098 109 M CA 1.080 56.107 55.300 -0.455 0.000 1.149 109 M CB -0.482 31.682 32.600 -0.726 0.000 1.369 109 M HN 0.444 nan 8.290 nan 0.000 0.450 110 Y N 0.169 120.489 120.300 0.033 0.000 2.473 110 Y HA 0.283 4.799 4.550 -0.057 0.000 0.345 110 Y C -1.531 174.394 175.900 0.041 0.000 0.932 110 Y CA -1.909 56.223 58.100 0.053 0.000 1.124 110 Y CB -0.135 38.380 38.460 0.091 0.000 1.162 110 Y HN 0.119 nan 8.280 nan 0.000 0.629 111 P HA -0.070 nan 4.420 nan 0.000 0.226 111 P C 0.125 177.474 177.300 0.081 0.000 1.153 111 P CA 1.372 64.520 63.100 0.080 0.000 0.777 111 P CB 0.626 32.349 31.700 0.037 0.000 0.794 112 D N -0.469 119.990 120.400 0.099 0.000 2.538 112 D HA 0.220 4.827 4.640 -0.056 0.000 0.231 112 D C 1.276 177.642 176.300 0.111 0.000 1.229 112 D CA 0.242 54.293 54.000 0.086 0.000 0.828 112 D CB 0.892 41.729 40.800 0.062 0.000 1.035 112 D HN 0.073 nan 8.370 nan 0.000 0.495 113 G N 1.575 110.465 108.800 0.150 0.000 2.574 113 G HA2 -0.312 3.614 3.960 -0.056 0.000 0.282 113 G HA3 -0.312 3.614 3.960 -0.056 0.000 0.282 113 G C -0.075 174.928 174.900 0.171 0.000 1.257 113 G CA -0.471 44.706 45.100 0.127 0.000 0.956 113 G HN 0.319 nan 8.290 nan 0.000 0.560 114 L N 1.569 122.843 121.223 0.085 0.000 2.268 114 L HA 0.489 4.795 4.340 -0.056 0.000 0.289 114 L C 1.410 178.335 176.870 0.092 0.000 1.064 114 L CA -0.219 54.681 54.840 0.099 0.000 0.824 114 L CB 1.202 43.278 42.059 0.029 0.000 1.202 114 L HN 0.774 nan 8.230 nan 0.000 0.433 115 R N 1.313 121.880 120.500 0.111 0.000 1.889 115 R HA 0.257 4.564 4.340 -0.056 0.000 0.134 115 R C 0.057 176.396 176.300 0.065 0.000 2.065 115 R CA -0.206 55.938 56.100 0.073 0.000 1.705 115 R CB 0.402 30.739 30.300 0.062 0.000 1.387 115 R HN 0.438 nan 8.270 nan 0.000 0.484 116 T N 2.042 116.631 114.554 0.058 0.000 2.834 116 T HA 0.211 4.527 4.350 -0.056 0.000 0.298 116 T C -0.050 174.695 174.700 0.075 0.000 0.966 116 T CA 0.100 62.228 62.100 0.048 0.000 1.141 116 T CB 1.062 69.943 68.868 0.023 0.000 0.905 116 T HN 0.568 nan 8.240 nan 0.000 0.535 117 T N -0.843 113.758 114.554 0.078 0.000 2.838 117 T HA 0.650 4.966 4.350 -0.056 0.000 0.292 117 T C -0.506 174.263 174.700 0.114 0.000 1.113 117 T CA -0.887 61.275 62.100 0.104 0.000 1.008 117 T CB 1.013 69.944 68.868 0.105 0.000 1.259 117 T HN 0.251 nan 8.240 nan 0.000 0.520 118 V N 1.993 121.993 119.914 0.142 0.000 2.465 118 V HA 0.504 4.591 4.120 -0.056 0.000 0.279 118 V C -0.095 176.077 176.094 0.129 0.000 1.045 118 V CA -0.460 61.953 62.300 0.187 0.000 0.938 118 V CB 1.093 33.037 31.823 0.202 0.000 0.986 118 V HN 0.958 nan 8.190 nan 0.000 0.467 119 Q N 7.317 127.196 119.800 0.132 0.000 2.398 119 Q HA 0.448 4.754 4.340 -0.056 0.000 0.251 119 Q C -2.388 173.642 176.000 0.049 0.000 0.999 119 Q CA -1.582 54.271 55.803 0.083 0.000 0.874 119 Q CB 1.190 29.973 28.738 0.075 0.000 1.215 119 Q HN 0.532 nan 8.270 nan 0.000 0.470 120 P HA 0.152 nan 4.420 nan 0.000 0.270 120 P C 0.118 177.398 177.300 -0.033 0.000 1.227 120 P CA -0.169 62.911 63.100 -0.034 0.000 0.788 120 P CB 0.442 32.135 31.700 -0.012 0.000 0.926 121 G N 0.657 109.414 108.800 -0.072 0.000 2.611 121 G HA2 0.193 4.119 3.960 -0.056 0.000 0.273 121 G HA3 0.193 4.119 3.960 -0.056 0.000 0.273 121 G C -1.580 173.297 174.900 -0.039 0.000 1.305 121 G CA -0.779 44.288 45.100 -0.055 0.000 1.010 121 G HN 0.305 nan 8.290 nan 0.000 0.509 122 P HA -0.105 nan 4.420 nan 0.000 0.218 122 P C 2.047 179.329 177.300 -0.030 0.000 1.148 122 P CA 0.176 63.264 63.100 -0.020 0.000 0.822 122 P CB 0.059 31.745 31.700 -0.022 0.000 0.784 123 L N -0.160 121.027 121.223 -0.060 0.000 2.197 123 L HA -0.179 4.127 4.340 -0.056 0.000 0.215 123 L C 1.950 178.782 176.870 -0.064 0.000 1.095 123 L CA 1.996 56.786 54.840 -0.084 0.000 0.764 123 L CB -1.343 40.631 42.059 -0.142 0.000 0.897 123 L HN -0.067 nan 8.230 nan 0.000 0.436 124 A N -1.687 121.119 122.820 -0.024 0.000 2.218 124 A HA 0.416 4.702 4.320 -0.056 0.000 0.209 124 A C 2.198 179.895 177.584 0.189 0.000 1.168 124 A CA 0.715 52.807 52.037 0.091 0.000 0.804 124 A CB -0.553 18.506 19.000 0.099 0.000 0.834 124 A HN 0.464 nan 8.150 nan 0.000 0.482 125 A N -0.288 122.585 122.820 0.089 0.000 2.178 125 A HA 0.224 4.510 4.320 -0.056 0.000 0.211 125 A C 0.770 178.389 177.584 0.058 0.000 1.157 125 A CA 0.061 52.142 52.037 0.074 0.000 0.780 125 A CB 0.025 19.048 19.000 0.038 0.000 0.828 125 A HN 0.554 nan 8.150 nan 0.000 0.476 126 E N -0.939 119.288 120.200 0.044 0.000 2.250 126 E HA 0.574 4.890 4.350 -0.056 0.000 0.265 126 E C 0.176 176.780 176.600 0.005 0.000 1.033 126 E CA -0.573 55.824 56.400 -0.006 0.000 0.888 126 E CB 1.040 30.713 29.700 -0.045 0.000 1.151 126 E HN 0.222 nan 8.360 nan 0.000 0.412 127 L N -0.253 120.898 121.223 -0.120 0.000 5.495 127 L HA -0.405 3.901 4.340 -0.056 0.000 0.053 127 L C 1.688 178.585 176.870 0.045 0.000 3.054 127 L CA 1.407 56.083 54.840 -0.274 0.000 1.426 127 L CB -1.124 40.780 42.059 -0.258 0.000 3.005 127 L HN 0.590 nan 8.230 nan 0.000 0.998 128 E N 0.533 120.861 120.200 0.214 0.000 2.204 128 E HA -0.078 4.238 4.350 -0.056 0.000 0.194 128 E C 1.878 178.520 176.600 0.071 0.000 0.989 128 E CA 1.393 57.903 56.400 0.183 0.000 0.824 128 E CB -0.321 29.479 29.700 0.166 0.000 0.756 128 E HN 0.742 nan 8.360 nan 0.000 0.477 129 G N 0.755 109.667 108.800 0.186 0.000 2.650 129 G HA2 -0.091 3.836 3.960 -0.056 0.000 0.214 129 G HA3 -0.091 3.836 3.960 -0.056 0.000 0.214 129 G C 1.534 176.476 174.900 0.071 0.000 1.136 129 G CA 0.640 45.820 45.100 0.134 0.000 0.789 129 G HN 0.356 nan 8.290 nan 0.000 0.536 130 G N 2.256 111.091 108.800 0.058 0.000 2.764 130 G HA2 -0.252 3.674 3.960 -0.056 0.000 0.219 130 G HA3 -0.252 3.674 3.960 -0.056 0.000 0.219 130 G C 0.457 175.374 174.900 0.028 0.000 1.259 130 G CA 1.408 46.530 45.100 0.037 0.000 0.793 130 G HN 0.498 nan 8.290 nan 0.000 0.633 131 P HA 0.140 nan 4.420 nan 0.000 0.249 131 P C 0.255 177.550 177.300 -0.008 0.000 1.229 131 P CA 0.393 63.498 63.100 0.008 0.000 0.788 131 P CB 0.470 32.174 31.700 0.007 0.000 1.072 132 R N 0.897 121.387 120.500 -0.016 0.000 2.738 132 R HA 0.219 4.526 4.340 -0.056 0.000 0.280 132 R C -1.966 174.336 176.300 0.005 0.000 1.456 132 R CA -1.172 54.907 56.100 -0.035 0.000 1.612 132 R CB 0.979 31.201 30.300 -0.131 0.000 1.286 132 R HN 0.122 nan 8.270 nan 0.000 0.660 133 P HA -0.092 nan 4.420 nan 0.000 0.226 133 P C 0.981 178.313 177.300 0.053 0.000 1.153 133 P CA 1.264 64.389 63.100 0.043 0.000 0.777 133 P CB 0.295 32.015 31.700 0.034 0.000 0.794 134 T N -5.950 108.628 114.554 0.040 0.000 3.054 134 T HA 0.069 4.385 4.350 -0.056 0.000 0.255 134 T C 1.606 176.312 174.700 0.011 0.000 1.035 134 T CA -0.017 62.104 62.100 0.035 0.000 0.941 134 T CB -0.994 67.889 68.868 0.024 0.000 1.026 134 T HN 0.027 nan 8.240 nan 0.000 0.533 135 H N 0.963 119.959 119.070 -0.124 0.000 2.319 135 H HA -0.025 4.497 4.556 -0.057 0.000 0.297 135 H C 1.205 176.391 175.328 -0.236 0.000 1.097 135 H CA 1.910 57.799 56.048 -0.265 0.000 1.285 135 H CB -0.465 29.011 29.762 -0.477 0.000 1.368 135 H HN 0.410 nan 8.280 nan 0.000 0.495 136 F N -0.053 119.845 119.950 -0.087 0.000 2.367 136 F HA 0.160 4.656 4.527 -0.052 0.000 0.298 136 F C 2.630 178.356 175.800 -0.124 0.000 1.094 136 F CA 0.734 58.642 58.000 -0.153 0.000 1.409 136 F CB -0.827 38.146 39.000 -0.045 0.000 1.064 136 F HN 0.338 nan 8.300 nan 0.000 0.528 137 A N 0.520 123.399 122.820 0.099 0.000 1.873 137 A HA -0.139 4.148 4.320 -0.056 0.000 0.218 137 A C 2.636 180.248 177.584 0.048 0.000 1.193 137 A CA 2.041 54.119 52.037 0.069 0.000 0.629 137 A CB -1.567 17.471 19.000 0.063 0.000 0.826 137 A HN 0.391 nan 8.150 nan 0.000 0.447 138 G N -0.426 108.367 108.800 -0.012 0.000 2.514 138 G HA2 -0.213 3.713 3.960 -0.056 0.000 0.217 138 G HA3 -0.213 3.713 3.960 -0.056 0.000 0.217 138 G C 1.555 176.471 174.900 0.027 0.000 1.198 138 G CA 1.629 46.728 45.100 -0.002 0.000 0.780 138 G HN 0.371 nan 8.290 nan 0.000 0.565 139 V N 1.204 121.066 119.914 -0.087 0.000 2.250 139 V HA -0.211 3.876 4.120 -0.056 0.000 0.250 139 V C 2.930 179.069 176.094 0.076 0.000 1.060 139 V CA 1.847 64.143 62.300 -0.006 0.000 1.030 139 V CB -0.561 31.251 31.823 -0.018 0.000 0.643 139 V HN 0.351 nan 8.190 nan 0.000 0.445 140 L N -0.527 120.736 121.223 0.067 0.000 2.141 140 L HA -0.141 4.165 4.340 -0.056 0.000 0.209 140 L C 2.552 179.484 176.870 0.102 0.000 1.094 140 L CA 1.854 56.728 54.840 0.057 0.000 0.763 140 L CB -1.154 40.914 42.059 0.015 0.000 0.908 140 L HN 0.424 nan 8.230 nan 0.000 0.437 141 T N -0.485 114.145 114.554 0.127 0.000 2.737 141 T HA -0.159 4.157 4.350 -0.056 0.000 0.265 141 T C 1.967 176.762 174.700 0.159 0.000 1.038 141 T CA 1.200 63.394 62.100 0.156 0.000 1.144 141 T CB -0.238 68.744 68.868 0.190 0.000 0.866 141 T HN 0.088 nan 8.240 nan 0.000 0.434 142 V N 1.409 121.444 119.914 0.202 0.000 2.295 142 V HA -0.152 3.934 4.120 -0.056 0.000 0.246 142 V C 2.549 178.744 176.094 0.169 0.000 1.049 142 V CA 1.531 63.955 62.300 0.207 0.000 1.024 142 V CB -0.480 31.548 31.823 0.342 0.000 0.648 142 V HN 0.333 nan 8.190 nan 0.000 0.447 143 V N -0.037 119.988 119.914 0.184 0.000 2.332 143 V HA -0.250 3.836 4.120 -0.056 0.000 0.248 143 V C 2.437 178.623 176.094 0.153 0.000 1.055 143 V CA 2.278 64.699 62.300 0.202 0.000 1.038 143 V CB -0.775 31.182 31.823 0.224 0.000 0.651 143 V HN 0.601 nan 8.190 nan 0.000 0.450 144 L N 0.137 121.438 121.223 0.130 0.000 2.046 144 L HA -0.181 4.125 4.340 -0.056 0.000 0.208 144 L C 2.370 179.290 176.870 0.083 0.000 1.077 144 L CA 2.013 56.926 54.840 0.122 0.000 0.747 144 L CB -0.696 41.458 42.059 0.157 0.000 0.896 144 L HN 0.215 nan 8.230 nan 0.000 0.432 145 K N -0.712 119.726 120.400 0.062 0.000 2.026 145 K HA -0.126 4.160 4.320 -0.056 0.000 0.208 145 K C 2.051 178.667 176.600 0.026 0.000 1.048 145 K CA 1.805 58.099 56.287 0.011 0.000 0.929 145 K CB -0.374 32.092 32.500 -0.057 0.000 0.713 145 K HN 0.314 nan 8.250 nan 0.000 0.439 146 L N 0.903 122.168 121.223 0.071 0.000 2.042 146 L HA -0.225 4.082 4.340 -0.056 0.000 0.210 146 L C 2.303 179.211 176.870 0.064 0.000 1.076 146 L CA 1.185 56.090 54.840 0.108 0.000 0.749 146 L CB -0.564 41.595 42.059 0.167 0.000 0.893 146 L HN 0.173 nan 8.230 nan 0.000 0.432 147 L N -0.786 120.483 121.223 0.077 0.000 2.127 147 L HA -0.218 4.088 4.340 -0.056 0.000 0.211 147 L C 2.831 179.710 176.870 0.015 0.000 1.089 147 L CA 0.913 55.785 54.840 0.055 0.000 0.757 147 L CB -0.445 41.661 42.059 0.079 0.000 0.899 147 L HN 0.363 nan 8.230 nan 0.000 0.434 148 Q N -0.309 119.495 119.800 0.008 0.000 2.137 148 Q HA -0.062 4.244 4.340 -0.056 0.000 0.198 148 Q C 2.296 178.261 176.000 -0.058 0.000 0.960 148 Q CA 1.374 57.164 55.803 -0.021 0.000 0.847 148 Q CB -0.193 28.534 28.738 -0.018 0.000 0.915 148 Q HN 0.517 nan 8.270 nan 0.000 0.448 149 I N -0.279 120.248 120.570 -0.072 0.000 2.142 149 I HA -0.218 3.919 4.170 -0.056 0.000 0.240 149 I C 2.132 178.128 176.117 -0.202 0.000 1.078 149 I CA 0.950 62.162 61.300 -0.147 0.000 1.343 149 I CB -0.139 37.756 38.000 -0.175 0.000 1.046 149 I HN -0.057 nan 8.210 nan 0.000 0.405 150 V N -0.548 119.261 119.914 -0.174 0.000 2.992 150 V HA 0.056 4.142 4.120 -0.056 0.000 0.250 150 V C 0.800 176.825 176.094 -0.114 0.000 1.090 150 V CA 0.264 62.455 62.300 -0.181 0.000 1.101 150 V CB -0.550 31.193 31.823 -0.134 0.000 0.743 150 V HN 0.411 nan 8.190 nan 0.000 0.468 151 R N -0.540 119.917 120.500 -0.072 0.000 3.205 151 R HA -0.135 4.171 4.340 -0.056 0.000 0.249 151 R C -2.344 173.935 176.300 -0.036 0.000 0.937 151 R CA 0.362 56.433 56.100 -0.048 0.000 0.641 151 R CB -2.078 28.186 30.300 -0.060 0.000 1.114 151 R HN 0.438 nan 8.270 nan 0.000 0.451 152 P HA 0.048 nan 4.420 nan 0.000 0.274 152 P C 0.262 177.567 177.300 0.008 0.000 1.256 152 P CA -0.246 62.856 63.100 0.004 0.000 0.795 152 P CB 0.648 32.369 31.700 0.035 0.000 1.038 153 D N 0.187 120.599 120.400 0.019 0.000 2.137 153 D HA -0.009 4.597 4.640 -0.056 0.000 0.202 153 D C 0.632 176.935 176.300 0.006 0.000 0.970 153 D CA 1.326 55.334 54.000 0.014 0.000 0.837 153 D CB 0.406 41.221 40.800 0.024 0.000 0.981 153 D HN 0.384 nan 8.370 nan 0.000 0.475 154 R N -0.018 120.499 120.500 0.028 0.000 2.795 154 R HA 0.609 4.915 4.340 -0.056 0.000 0.275 154 R C -1.167 175.110 176.300 -0.039 0.000 0.981 154 R CA -0.673 55.388 56.100 -0.064 0.000 0.917 154 R CB 3.238 33.458 30.300 -0.134 0.000 1.202 154 R HN -0.158 nan 8.270 nan 0.000 0.469 155 V N 3.071 122.858 119.914 -0.212 0.000 2.709 155 V HA 0.592 4.678 4.120 -0.056 0.000 0.308 155 V C -1.696 174.201 176.094 -0.329 0.000 1.062 155 V CA -0.653 61.580 62.300 -0.112 0.000 0.901 155 V CB 1.656 33.490 31.823 0.019 0.000 1.003 155 V HN 0.582 nan 8.190 nan 0.000 0.425 156 F N 6.717 126.515 119.950 -0.253 0.000 2.449 156 F HA 0.727 5.268 4.527 0.023 0.000 0.342 156 F C -0.437 175.122 175.800 -0.402 0.000 1.127 156 F CA -0.511 57.384 58.000 -0.174 0.000 0.975 156 F CB 1.662 40.600 39.000 -0.103 0.000 1.146 156 F HN 0.338 nan 8.300 nan 0.000 0.444 157 F N 0.588 120.630 119.950 0.154 0.000 2.577 157 F HA 0.698 5.179 4.527 -0.076 0.000 0.318 157 F C 0.729 176.605 175.800 0.126 0.000 1.065 157 F CA -1.231 56.849 58.000 0.133 0.000 0.929 157 F CB 1.617 40.660 39.000 0.071 0.000 1.237 157 F HN 0.520 nan 8.300 nan 0.000 0.468 158 G N 0.330 109.328 108.800 0.331 0.000 2.606 158 G HA2 0.267 4.193 3.960 -0.056 0.000 0.252 158 G HA3 0.267 4.193 3.960 -0.056 0.000 0.252 158 G C 0.128 175.163 174.900 0.226 0.000 1.206 158 G CA -0.386 44.854 45.100 0.233 0.000 0.861 158 G HN 0.810 nan 8.290 nan 0.000 0.561 159 E N -0.088 120.237 120.200 0.208 0.000 2.479 159 E HA 0.001 4.318 4.350 -0.056 0.000 0.193 159 E C 1.810 178.557 176.600 0.246 0.000 1.049 159 E CA -0.449 56.113 56.400 0.270 0.000 0.870 159 E CB 0.373 30.250 29.700 0.294 0.000 0.944 159 E HN 0.267 nan 8.360 nan 0.000 0.492 160 K N 1.687 122.197 120.400 0.183 0.000 1.991 160 K HA -0.110 4.177 4.320 -0.056 0.000 0.212 160 K C 0.207 176.920 176.600 0.189 0.000 1.049 160 K CA 1.239 57.618 56.287 0.154 0.000 0.932 160 K CB -0.198 32.377 32.500 0.124 0.000 0.717 160 K HN 0.077 nan 8.250 nan 0.000 0.441 161 D N 0.498 121.017 120.400 0.198 0.000 2.522 161 D HA -0.028 4.578 4.640 -0.056 0.000 0.218 161 D C 0.490 176.888 176.300 0.164 0.000 1.149 161 D CA -0.113 54.007 54.000 0.201 0.000 0.981 161 D CB 0.174 41.100 40.800 0.209 0.000 1.041 161 D HN 0.149 nan 8.370 nan 0.000 0.518 162 Y N 1.855 122.201 120.300 0.077 0.000 2.286 162 Y HA -0.153 4.364 4.550 -0.056 0.000 0.293 162 Y C 2.421 178.306 175.900 -0.025 0.000 1.124 162 Y CA 1.485 59.603 58.100 0.030 0.000 1.178 162 Y CB 0.353 38.836 38.460 0.038 0.000 1.010 162 Y HN 0.220 nan 8.280 nan 0.000 0.536 163 Q N -0.004 119.830 119.800 0.057 0.000 2.119 163 Q HA -0.274 4.032 4.340 -0.056 0.000 0.201 163 Q C 2.352 178.107 176.000 -0.407 0.000 0.972 163 Q CA 1.766 57.490 55.803 -0.132 0.000 0.847 163 Q CB -0.157 28.584 28.738 0.003 0.000 0.903 163 Q HN 0.653 nan 8.270 nan 0.000 0.433 164 Q N 0.049 119.705 119.800 -0.240 0.000 2.084 164 Q HA -0.206 4.100 4.340 -0.056 0.000 0.202 164 Q C 2.143 177.890 176.000 -0.421 0.000 0.978 164 Q CA 1.436 57.068 55.803 -0.284 0.000 0.844 164 Q CB -0.135 28.639 28.738 0.060 0.000 0.898 164 Q HN 0.433 nan 8.270 nan 0.000 0.426 165 L N 0.090 121.078 121.223 -0.393 0.000 2.046 165 L HA -0.135 4.171 4.340 -0.056 0.000 0.208 165 L C 2.073 178.675 176.870 -0.447 0.000 1.077 165 L CA 1.459 56.035 54.840 -0.440 0.000 0.747 165 L CB -0.485 41.377 42.059 -0.328 0.000 0.896 165 L HN 0.110 nan 8.230 nan 0.000 0.432 166 V N -0.408 119.205 119.914 -0.502 0.000 2.358 166 V HA -0.271 3.815 4.120 -0.056 0.000 0.246 166 V C 2.563 178.445 176.094 -0.352 0.000 1.047 166 V CA 1.932 63.985 62.300 -0.413 0.000 1.035 166 V CB -0.618 30.976 31.823 -0.381 0.000 0.658 166 V HN 0.434 nan 8.190 nan 0.000 0.452 167 L N -0.534 120.438 121.223 -0.418 0.000 2.083 167 L HA -0.161 4.146 4.340 -0.056 0.000 0.209 167 L C 2.377 179.046 176.870 -0.336 0.000 1.083 167 L CA 1.556 56.158 54.840 -0.398 0.000 0.752 167 L CB -0.500 41.231 42.059 -0.547 0.000 0.899 167 L HN 0.270 nan 8.230 nan 0.000 0.433 168 I N -0.488 119.864 120.570 -0.363 0.000 2.226 168 I HA -0.290 3.846 4.170 -0.056 0.000 0.245 168 I C 2.678 178.656 176.117 -0.230 0.000 1.100 168 I CA 1.267 62.378 61.300 -0.315 0.000 1.374 168 I CB -0.429 37.283 38.000 -0.480 0.000 1.057 168 I HN 0.265 nan 8.210 nan 0.000 0.413 169 R N 0.604 120.967 120.500 -0.229 0.000 2.096 169 R HA -0.168 4.138 4.340 -0.056 0.000 0.235 169 R C 2.265 178.464 176.300 -0.168 0.000 1.127 169 R CA 1.174 57.173 56.100 -0.170 0.000 0.968 169 R CB -0.349 29.853 30.300 -0.163 0.000 0.861 169 R HN 0.551 nan 8.270 nan 0.000 0.440 170 Q N 0.628 120.305 119.800 -0.205 0.000 2.046 170 Q HA -0.160 4.146 4.340 -0.056 0.000 0.200 170 Q C 2.288 178.126 176.000 -0.271 0.000 0.975 170 Q CA 1.205 56.881 55.803 -0.212 0.000 0.836 170 Q CB -0.266 28.338 28.738 -0.223 0.000 0.896 170 Q HN 0.199 nan 8.270 nan 0.000 0.428 171 L N 0.537 121.575 121.223 -0.309 0.000 1.990 171 L HA -0.189 4.117 4.340 -0.056 0.000 0.213 171 L C 2.187 178.863 176.870 -0.324 0.000 1.072 171 L CA 1.630 56.218 54.840 -0.421 0.000 0.755 171 L CB -0.622 41.270 42.059 -0.279 0.000 0.889 171 L HN -0.030 nan 8.230 nan 0.000 0.432 172 V N 0.153 119.967 119.914 -0.168 0.000 2.343 172 V HA -0.273 3.813 4.120 -0.056 0.000 0.247 172 V C 2.812 178.870 176.094 -0.059 0.000 1.051 172 V CA 1.687 63.944 62.300 -0.072 0.000 1.036 172 V CB -1.294 30.502 31.823 -0.046 0.000 0.654 172 V HN 0.663 nan 8.190 nan 0.000 0.451 173 A N 0.040 122.806 122.820 -0.091 0.000 1.873 173 A HA -0.226 4.060 4.320 -0.056 0.000 0.215 173 A C 1.957 179.514 177.584 -0.046 0.000 1.186 173 A CA 1.962 53.962 52.037 -0.063 0.000 0.616 173 A CB -0.642 18.312 19.000 -0.076 0.000 0.823 173 A HN 0.541 nan 8.150 nan 0.000 0.442 174 D N -0.912 119.420 120.400 -0.114 0.000 2.219 174 D HA -0.067 4.540 4.640 -0.056 0.000 0.205 174 D C 0.795 177.191 176.300 0.161 0.000 0.970 174 D CA 0.921 54.875 54.000 -0.076 0.000 0.851 174 D CB -0.236 40.423 40.800 -0.235 0.000 0.943 174 D HN 0.444 nan 8.370 nan 0.000 0.488 175 F N -0.044 119.894 119.950 -0.020 0.000 2.653 175 F HA 0.179 4.673 4.527 -0.055 0.000 0.304 175 F C 0.173 175.964 175.800 -0.015 0.000 1.092 175 F CA -0.915 57.076 58.000 -0.015 0.000 1.279 175 F CB -1.118 37.875 39.000 -0.012 0.000 1.044 175 F HN -0.182 nan 8.300 nan 0.000 0.564 176 N N 0.562 119.347 118.700 0.143 0.000 2.740 176 N HA -0.215 4.491 4.740 -0.056 0.000 0.248 176 N C -0.836 174.714 175.510 0.067 0.000 1.062 176 N CA 0.202 53.297 53.050 0.074 0.000 0.704 176 N CB -1.737 36.785 38.487 0.059 0.000 0.968 176 N HN 0.192 nan 8.380 nan 0.000 0.547 177 L N -0.366 120.900 121.223 0.072 0.000 2.367 177 L HA 0.240 4.546 4.340 -0.056 0.000 0.275 177 L C 0.765 177.651 176.870 0.026 0.000 1.129 177 L CA -0.269 54.605 54.840 0.057 0.000 0.839 177 L CB 0.531 42.632 42.059 0.070 0.000 1.133 177 L HN 0.082 nan 8.230 nan 0.000 0.453 178 D N 3.469 123.880 120.400 0.018 0.000 2.563 178 D HA 0.334 4.941 4.640 -0.056 0.000 0.222 178 D C -0.991 175.310 176.300 0.002 0.000 1.145 178 D CA 0.179 54.183 54.000 0.006 0.000 1.001 178 D CB 0.517 41.318 40.800 0.001 0.000 1.049 178 D HN 0.211 nan 8.370 nan 0.000 0.515 179 V N 1.403 121.317 119.914 -0.000 0.000 3.000 179 V HA 0.712 4.798 4.120 -0.056 0.000 0.300 179 V C -1.352 174.728 176.094 -0.024 0.000 1.251 179 V CA -0.755 61.541 62.300 -0.007 0.000 0.972 179 V CB 1.888 33.716 31.823 0.009 0.000 1.065 179 V HN 0.384 nan 8.190 nan 0.000 0.431 180 A N 5.548 128.339 122.820 -0.048 0.000 2.320 180 A HA 0.718 5.004 4.320 -0.056 0.000 0.287 180 A C -0.388 177.124 177.584 -0.119 0.000 1.181 180 A CA -0.345 51.646 52.037 -0.077 0.000 0.831 180 A CB 0.926 19.874 19.000 -0.086 0.000 1.102 180 A HN 1.245 nan 8.150 nan 0.000 0.513 181 V N 4.047 123.909 119.914 -0.087 0.000 2.408 181 V HA 0.200 4.286 4.120 -0.056 0.000 0.267 181 V C 0.041 176.054 176.094 -0.136 0.000 1.047 181 V CA -0.265 61.989 62.300 -0.076 0.000 0.937 181 V CB 1.048 32.866 31.823 -0.008 0.000 0.999 181 V HN 0.561 nan 8.190 nan 0.000 0.472 182 V N 4.999 124.752 119.914 -0.269 0.000 2.318 182 V HA 0.504 4.591 4.120 -0.056 0.000 0.271 182 V C 0.964 177.036 176.094 -0.038 0.000 1.030 182 V CA -0.388 61.754 62.300 -0.264 0.000 0.844 182 V CB 1.064 32.493 31.823 -0.656 0.000 1.015 182 V HN 0.924 nan 8.190 nan 0.000 0.460 183 G N 3.717 112.538 108.800 0.035 0.000 2.403 183 G HA2 0.492 4.418 3.960 -0.056 0.000 0.259 183 G HA3 0.492 4.418 3.960 -0.056 0.000 0.259 183 G C -0.660 174.320 174.900 0.133 0.000 1.244 183 G CA -0.204 44.963 45.100 0.112 0.000 0.849 183 G HN 0.545 nan 8.290 nan 0.000 0.532 184 V N 4.721 124.738 119.914 0.171 0.000 2.487 184 V HA 0.292 4.378 4.120 -0.056 0.000 0.298 184 V C -2.035 174.142 176.094 0.140 0.000 1.028 184 V CA -1.520 60.878 62.300 0.162 0.000 0.860 184 V CB 2.249 34.187 31.823 0.191 0.000 0.991 184 V HN 0.598 nan 8.190 nan 0.000 0.427 185 P HA 0.052 nan 4.420 nan 0.000 0.265 185 P C 0.041 177.396 177.300 0.091 0.000 1.187 185 P CA 0.258 63.416 63.100 0.097 0.000 0.766 185 P CB 0.195 31.940 31.700 0.075 0.000 0.820 186 T N 2.351 116.956 114.554 0.084 0.000 2.902 186 T HA 0.124 4.440 4.350 -0.056 0.000 0.301 186 T C 0.411 175.143 174.700 0.055 0.000 1.012 186 T CA -0.203 61.941 62.100 0.074 0.000 1.151 186 T CB 0.026 68.932 68.868 0.064 0.000 0.946 186 T HN 0.041 nan 8.240 nan 0.000 0.542 187 V N 5.329 125.275 119.914 0.053 0.000 2.607 187 V HA 0.412 4.498 4.120 -0.056 0.000 0.289 187 V C 0.581 176.686 176.094 0.018 0.000 1.053 187 V CA -0.329 61.996 62.300 0.043 0.000 0.996 187 V CB 1.071 32.930 31.823 0.060 0.000 0.995 187 V HN 0.736 nan 8.190 nan 0.000 0.476 188 R N 2.335 122.842 120.500 0.012 0.000 2.744 188 R HA 0.452 4.758 4.340 -0.056 0.000 0.279 188 R C -0.602 175.694 176.300 -0.007 0.000 0.977 188 R CA -0.934 55.164 56.100 -0.003 0.000 0.906 188 R CB 2.019 32.321 30.300 0.004 0.000 1.197 188 R HN 0.647 nan 8.270 nan 0.000 0.463 189 E N 0.643 120.831 120.200 -0.020 0.000 2.451 189 E HA -0.009 4.307 4.350 -0.056 0.000 0.256 189 E C 0.850 177.444 176.600 -0.009 0.000 1.294 189 E CA 0.292 56.682 56.400 -0.018 0.000 1.005 189 E CB 0.468 30.152 29.700 -0.027 0.000 0.990 189 E HN 0.757 nan 8.360 nan 0.000 0.505 190 A N 1.171 123.986 122.820 -0.008 0.000 1.930 190 A HA -0.186 4.100 4.320 -0.056 0.000 0.217 190 A C 1.444 179.024 177.584 -0.006 0.000 1.175 190 A CA 1.839 53.873 52.037 -0.005 0.000 0.627 190 A CB -0.495 18.503 19.000 -0.004 0.000 0.815 190 A HN 0.607 nan 8.150 nan 0.000 0.443 191 D N -1.902 118.492 120.400 -0.009 0.000 2.350 191 D HA 0.193 4.800 4.640 -0.056 0.000 0.216 191 D C 1.258 177.552 176.300 -0.009 0.000 0.968 191 D CA 1.335 55.330 54.000 -0.010 0.000 0.894 191 D CB -0.523 40.270 40.800 -0.012 0.000 0.909 191 D HN 0.845 nan 8.370 nan 0.000 0.520 192 G N -0.418 108.378 108.800 -0.008 0.000 2.231 192 G HA2 -0.231 3.695 3.960 -0.056 0.000 0.206 192 G HA3 -0.231 3.695 3.960 -0.056 0.000 0.206 192 G C -0.023 174.871 174.900 -0.010 0.000 0.996 192 G CA -0.081 45.016 45.100 -0.005 0.000 0.645 192 G HN 0.467 nan 8.290 nan 0.000 0.498 193 L N 2.432 123.645 121.223 -0.018 0.000 2.534 193 L HA 0.648 4.954 4.340 -0.056 0.000 0.271 193 L C 1.002 177.851 176.870 -0.034 0.000 1.178 193 L CA 0.412 55.236 54.840 -0.027 0.000 0.907 193 L CB 0.338 42.377 42.059 -0.033 0.000 1.164 193 L HN 0.918 nan 8.230 nan 0.000 0.482 194 A N 7.125 129.925 122.820 -0.033 0.000 2.492 194 A HA 0.303 4.589 4.320 -0.056 0.000 0.254 194 A C 0.486 178.021 177.584 -0.081 0.000 1.091 194 A CA -0.575 51.441 52.037 -0.035 0.000 0.768 194 A CB -0.160 18.831 19.000 -0.016 0.000 1.028 194 A HN 0.762 nan 8.150 nan 0.000 0.498 195 M N 2.006 121.538 119.600 -0.113 0.000 2.255 195 M HA 0.092 4.538 4.480 -0.056 0.000 0.356 195 M C 0.582 176.661 176.300 -0.368 0.000 1.338 195 M CA 1.082 56.220 55.300 -0.270 0.000 0.962 195 M CB -0.073 32.358 32.600 -0.281 0.000 1.877 195 M HN 0.821 nan 8.290 nan 0.000 0.463 196 S N 0.820 116.239 115.700 -0.469 0.000 2.542 196 S HA 0.341 4.777 4.470 -0.056 0.000 0.276 196 S C 0.755 175.194 174.600 -0.269 0.000 1.148 196 S CA -0.113 57.909 58.200 -0.296 0.000 0.886 196 S CB 1.137 64.270 63.200 -0.112 0.000 1.109 196 S HN 0.777 nan 8.310 nan 0.000 0.458 197 S N 3.662 119.321 115.700 -0.069 0.000 2.399 197 S HA -0.107 4.329 4.470 -0.056 0.000 0.231 197 S C 1.615 176.066 174.600 -0.248 0.000 1.022 197 S CA 0.918 59.074 58.200 -0.073 0.000 0.983 197 S CB -0.450 62.743 63.200 -0.011 0.000 0.803 197 S HN 0.743 nan 8.310 nan 0.000 0.480 198 R N 1.290 121.708 120.500 -0.136 0.000 2.328 198 R HA 0.090 4.396 4.340 -0.056 0.000 0.207 198 R C 1.285 177.504 176.300 -0.135 0.000 1.056 198 R CA 0.677 56.723 56.100 -0.089 0.000 1.016 198 R CB -0.261 30.081 30.300 0.069 0.000 0.872 198 R HN 0.406 nan 8.270 nan 0.000 0.471 199 N N 1.035 119.626 118.700 -0.180 0.000 2.171 199 N HA -0.169 4.537 4.740 -0.056 0.000 0.184 199 N C 1.463 176.875 175.510 -0.164 0.000 1.021 199 N CA 1.263 54.231 53.050 -0.137 0.000 0.854 199 N CB -0.260 38.147 38.487 -0.134 0.000 0.994 199 N HN 0.365 nan 8.380 nan 0.000 0.426 200 R N -0.009 120.317 120.500 -0.290 0.000 2.204 200 R HA -0.175 4.131 4.340 -0.056 0.000 0.253 200 R C 0.423 176.607 176.300 -0.194 0.000 1.172 200 R CA 1.364 57.285 56.100 -0.298 0.000 0.994 200 R CB -0.743 29.283 30.300 -0.456 0.000 0.874 200 R HN 0.266 nan 8.270 nan 0.000 0.462 201 Y N 1.132 121.413 120.300 -0.031 0.000 2.537 201 Y HA 0.378 4.895 4.550 -0.056 0.000 0.303 201 Y C 0.147 176.034 175.900 -0.022 0.000 1.176 201 Y CA -0.737 57.347 58.100 -0.026 0.000 1.273 201 Y CB 0.097 38.542 38.460 -0.026 0.000 1.110 201 Y HN -0.052 nan 8.280 nan 0.000 0.518 202 L N 1.798 123.071 121.223 0.083 0.000 2.280 202 L HA 0.291 4.597 4.340 -0.056 0.000 0.287 202 L C -0.140 176.747 176.870 0.028 0.000 1.023 202 L CA -1.129 53.737 54.840 0.044 0.000 0.819 202 L CB 0.889 42.956 42.059 0.012 0.000 1.212 202 L HN 0.145 nan 8.230 nan 0.000 0.420 203 D N 3.439 123.856 120.400 0.029 0.000 2.378 203 D HA 0.065 4.671 4.640 -0.056 0.000 0.238 203 D C -1.893 174.411 176.300 0.007 0.000 1.180 203 D CA -1.317 52.694 54.000 0.017 0.000 0.895 203 D CB 0.456 41.265 40.800 0.016 0.000 1.192 203 D HN 0.130 nan 8.370 nan 0.000 0.438 204 P HA -0.302 nan 4.420 nan 0.000 0.219 204 P C 1.318 178.616 177.300 -0.002 0.000 1.161 204 P CA 2.961 66.061 63.100 -0.001 0.000 0.909 204 P CB -0.169 31.530 31.700 -0.001 0.000 0.793 205 A N -0.798 122.022 122.820 -0.001 0.000 1.883 205 A HA -0.315 3.972 4.320 -0.056 0.000 0.217 205 A C 2.291 179.873 177.584 -0.003 0.000 1.186 205 A CA 2.148 54.184 52.037 -0.002 0.000 0.624 205 A CB -1.494 17.505 19.000 -0.001 0.000 0.822 205 A HN 0.228 nan 8.150 nan 0.000 0.444 206 Q N -1.400 118.399 119.800 -0.001 0.000 2.061 206 Q HA -0.231 4.076 4.340 -0.056 0.000 0.204 206 Q C 2.359 178.356 176.000 -0.005 0.000 0.984 206 Q CA 1.768 57.571 55.803 -0.001 0.000 0.846 206 Q CB -0.196 28.545 28.738 0.006 0.000 0.902 206 Q HN 0.560 nan 8.270 nan 0.000 0.421 207 R N 0.841 121.337 120.500 -0.006 0.000 2.105 207 R HA -0.137 4.169 4.340 -0.056 0.000 0.239 207 R C 1.787 178.080 176.300 -0.013 0.000 1.135 207 R CA 1.779 57.872 56.100 -0.012 0.000 0.967 207 R CB -0.668 29.624 30.300 -0.014 0.000 0.861 207 R HN 0.266 nan 8.270 nan 0.000 0.442 208 A N -0.379 122.435 122.820 -0.010 0.000 1.970 208 A HA 0.172 4.458 4.320 -0.056 0.000 0.216 208 A C 2.239 179.817 177.584 -0.010 0.000 1.170 208 A CA 1.246 53.277 52.037 -0.010 0.000 0.645 208 A CB -0.628 18.368 19.000 -0.008 0.000 0.816 208 A HN 0.449 nan 8.150 nan 0.000 0.447 209 A N -0.270 122.545 122.820 -0.010 0.000 2.016 209 A HA 0.357 4.643 4.320 -0.056 0.000 0.217 209 A C 2.359 179.935 177.584 -0.013 0.000 1.162 209 A CA 1.367 53.398 52.037 -0.010 0.000 0.662 209 A CB -0.731 18.264 19.000 -0.009 0.000 0.812 209 A HN 0.917 nan 8.150 nan 0.000 0.450 210 A N -0.462 122.349 122.820 -0.014 0.000 1.978 210 A HA -0.073 4.213 4.320 -0.056 0.000 0.220 210 A C 2.160 179.733 177.584 -0.019 0.000 1.170 210 A CA 1.609 53.635 52.037 -0.018 0.000 0.636 210 A CB -1.011 17.977 19.000 -0.020 0.000 0.810 210 A HN 0.619 nan 8.150 nan 0.000 0.448 211 V N -0.118 119.786 119.914 -0.016 0.000 2.546 211 V HA -0.274 3.812 4.120 -0.056 0.000 0.254 211 V C 2.759 178.846 176.094 -0.013 0.000 1.076 211 V CA 2.005 64.297 62.300 -0.015 0.000 1.087 211 V CB -0.809 31.006 31.823 -0.013 0.000 0.674 211 V HN 0.637 nan 8.190 nan 0.000 0.470 212 A N -0.700 122.112 122.820 -0.013 0.000 2.024 212 A HA -0.171 4.116 4.320 -0.056 0.000 0.220 212 A C 2.006 179.583 177.584 -0.012 0.000 1.164 212 A CA 1.991 54.020 52.037 -0.012 0.000 0.643 212 A CB -0.435 18.557 19.000 -0.013 0.000 0.806 212 A HN 0.525 nan 8.150 nan 0.000 0.451 213 L N 0.432 121.645 121.223 -0.017 0.000 2.005 213 L HA -0.146 4.161 4.340 -0.056 0.000 0.207 213 L C 3.019 179.883 176.870 -0.010 0.000 1.072 213 L CA 2.293 57.122 54.840 -0.018 0.000 0.744 213 L CB -0.844 41.198 42.059 -0.027 0.000 0.895 213 L HN 0.534 nan 8.230 nan 0.000 0.433 214 S N -0.509 115.186 115.700 -0.008 0.000 2.399 214 S HA -0.178 4.258 4.470 -0.056 0.000 0.231 214 S C 2.111 176.715 174.600 0.006 0.000 1.022 214 S CA 0.889 59.088 58.200 -0.001 0.000 0.983 214 S CB -0.757 62.442 63.200 -0.002 0.000 0.803 214 S HN 0.330 nan 8.310 nan 0.000 0.480 215 A N 2.125 124.946 122.820 0.001 0.000 1.898 215 A HA 0.395 4.681 4.320 -0.056 0.000 0.216 215 A C 2.556 180.146 177.584 0.011 0.000 1.181 215 A CA 1.536 53.575 52.037 0.004 0.000 0.620 215 A CB -1.456 17.542 19.000 -0.003 0.000 0.819 215 A HN 0.844 nan 8.150 nan 0.000 0.442 216 A N -0.310 122.514 122.820 0.007 0.000 1.933 216 A HA -0.025 4.261 4.320 -0.056 0.000 0.218 216 A C 2.148 179.743 177.584 0.017 0.000 1.175 216 A CA 1.516 53.559 52.037 0.010 0.000 0.628 216 A CB -0.507 18.495 19.000 0.002 0.000 0.814 216 A HN 0.471 nan 8.150 nan 0.000 0.444 217 L N -0.443 120.789 121.223 0.015 0.000 2.131 217 L HA -0.096 4.211 4.340 -0.056 0.000 0.206 217 L C 2.993 179.884 176.870 0.035 0.000 1.087 217 L CA 1.643 56.492 54.840 0.015 0.000 0.767 217 L CB -0.847 41.214 42.059 0.003 0.000 0.917 217 L HN 0.642 nan 8.230 nan 0.000 0.441 218 T N -2.371 112.217 114.554 0.057 0.000 2.857 218 T HA -0.069 4.247 4.350 -0.056 0.000 0.266 218 T C 1.996 176.824 174.700 0.214 0.000 1.048 218 T CA 0.854 63.030 62.100 0.126 0.000 1.139 218 T CB -0.285 68.640 68.868 0.096 0.000 0.874 218 T HN 0.253 nan 8.240 nan 0.000 0.455 219 A N 2.285 125.172 122.820 0.111 0.000 1.873 219 A HA 0.190 4.477 4.320 -0.056 0.000 0.218 219 A C 2.871 180.515 177.584 0.100 0.000 1.193 219 A CA 2.330 54.425 52.037 0.097 0.000 0.629 219 A CB -1.548 17.478 19.000 0.044 0.000 0.826 219 A HN 0.816 nan 8.150 nan 0.000 0.447 220 A N -0.492 122.362 122.820 0.056 0.000 1.933 220 A HA 0.197 4.483 4.320 -0.056 0.000 0.218 220 A C 2.437 180.022 177.584 0.002 0.000 1.175 220 A CA 1.978 54.030 52.037 0.025 0.000 0.628 220 A CB -0.893 18.113 19.000 0.010 0.000 0.814 220 A HN 1.132 nan 8.150 nan 0.000 0.444 221 A N -1.338 121.475 122.820 -0.012 0.000 2.015 221 A HA -0.127 4.159 4.320 -0.056 0.000 0.219 221 A C 1.922 179.337 177.584 -0.282 0.000 1.163 221 A CA 1.331 53.287 52.037 -0.135 0.000 0.646 221 A CB -0.749 18.152 19.000 -0.166 0.000 0.806 221 A HN 0.708 nan 8.150 nan 0.000 0.448 222 H N -1.162 117.904 119.070 -0.007 0.000 2.497 222 H HA 0.191 4.714 4.556 -0.056 0.000 0.282 222 H C 2.341 177.666 175.328 -0.005 0.000 1.003 222 H CA 0.898 56.943 56.048 -0.005 0.000 1.307 222 H CB -0.033 29.726 29.762 -0.004 0.000 1.437 222 H HN 0.534 nan 8.280 nan 0.000 0.544 223 A N 1.234 124.099 122.820 0.074 0.000 2.119 223 A HA 0.078 4.364 4.320 -0.056 0.000 0.217 223 A C 2.495 180.085 177.584 0.010 0.000 1.153 223 A CA 0.976 53.037 52.037 0.040 0.000 0.692 223 A CB -0.374 18.646 19.000 0.034 0.000 0.799 223 A HN 0.381 nan 8.150 nan 0.000 0.458 224 A N -0.022 122.790 122.820 -0.013 0.000 2.066 224 A HA -0.005 4.282 4.320 -0.056 0.000 0.218 224 A C 2.271 179.842 177.584 -0.022 0.000 1.157 224 A CA 1.906 53.927 52.037 -0.025 0.000 0.670 224 A CB -1.199 17.771 19.000 -0.050 0.000 0.804 224 A HN 0.671 nan 8.150 nan 0.000 0.453 225 T N -1.741 112.802 114.554 -0.018 0.000 2.778 225 T HA -0.054 4.263 4.350 -0.056 0.000 0.269 225 T C 1.605 176.303 174.700 -0.004 0.000 1.050 225 T CA 1.427 63.521 62.100 -0.010 0.000 1.137 225 T CB -0.448 68.420 68.868 -0.000 0.000 0.860 225 T HN 0.596 nan 8.240 nan 0.000 0.468 226 A N 1.077 123.897 122.820 0.000 0.000 2.278 226 A HA 0.632 4.918 4.320 -0.056 0.000 0.212 226 A C 1.266 178.849 177.584 -0.001 0.000 1.213 226 A CA 0.304 52.342 52.037 0.001 0.000 0.840 226 A CB -0.893 18.110 19.000 0.006 0.000 0.866 226 A HN 1.345 nan 8.150 nan 0.000 0.489 227 G N -2.745 106.052 108.800 -0.005 0.000 2.525 227 G HA2 0.307 4.233 3.960 -0.056 0.000 0.685 227 G HA3 0.307 4.233 3.960 -0.056 0.000 0.685 227 G C 0.710 175.606 174.900 -0.007 0.000 1.290 227 G CA -0.234 44.862 45.100 -0.007 0.000 0.915 227 G HN 1.159 nan 8.290 nan 0.000 0.548 228 A N -0.788 122.027 122.820 -0.007 0.000 1.873 228 A HA 0.056 4.343 4.320 -0.056 0.000 0.215 228 A C 2.323 179.905 177.584 -0.003 0.000 1.186 228 A CA 2.696 54.729 52.037 -0.007 0.000 0.616 228 A CB -0.619 18.376 19.000 -0.007 0.000 0.823 228 A HN 1.391 nan 8.150 nan 0.000 0.442 229 Q N -0.051 119.748 119.800 -0.001 0.000 2.096 229 Q HA -0.106 4.200 4.340 -0.056 0.000 0.204 229 Q C 1.997 177.999 176.000 0.003 0.000 0.982 229 Q CA 2.391 58.195 55.803 0.002 0.000 0.850 229 Q CB -0.543 28.196 28.738 0.002 0.000 0.901 229 Q HN 0.568 nan 8.270 nan 0.000 0.422 230 A N -0.140 122.682 122.820 0.003 0.000 1.968 230 A HA 0.083 4.370 4.320 -0.056 0.000 0.217 230 A C 2.231 179.819 177.584 0.007 0.000 1.169 230 A CA 1.434 53.474 52.037 0.005 0.000 0.638 230 A CB -0.936 18.068 19.000 0.006 0.000 0.812 230 A HN 0.511 nan 8.150 nan 0.000 0.446 231 A N -0.098 122.724 122.820 0.003 0.000 1.898 231 A HA -0.009 4.277 4.320 -0.056 0.000 0.216 231 A C 2.141 179.729 177.584 0.006 0.000 1.181 231 A CA 1.421 53.459 52.037 0.002 0.000 0.620 231 A CB -0.550 18.445 19.000 -0.009 0.000 0.819 231 A HN 0.456 nan 8.150 nan 0.000 0.442 232 L N -0.487 120.739 121.223 0.005 0.000 2.017 232 L HA -0.190 4.116 4.340 -0.056 0.000 0.208 232 L C 2.116 178.993 176.870 0.011 0.000 1.073 232 L CA 1.510 56.356 54.840 0.009 0.000 0.745 232 L CB -0.632 41.433 42.059 0.010 0.000 0.894 232 L HN 0.273 nan 8.230 nan 0.000 0.432 233 D N 0.090 120.495 120.400 0.009 0.000 2.144 233 D HA -0.164 4.442 4.640 -0.056 0.000 0.199 233 D C 2.198 178.504 176.300 0.010 0.000 0.984 233 D CA 1.449 55.454 54.000 0.009 0.000 0.834 233 D CB -0.061 40.743 40.800 0.008 0.000 0.955 233 D HN 0.335 nan 8.370 nan 0.000 0.465 234 A N 0.848 123.675 122.820 0.012 0.000 1.930 234 A HA 0.003 4.290 4.320 -0.056 0.000 0.217 234 A C 2.295 179.888 177.584 0.014 0.000 1.175 234 A CA 1.991 54.036 52.037 0.014 0.000 0.627 234 A CB -0.596 18.417 19.000 0.021 0.000 0.815 234 A HN 0.232 nan 8.150 nan 0.000 0.443 235 A N 0.090 122.918 122.820 0.013 0.000 1.873 235 A HA -0.127 4.159 4.320 -0.056 0.000 0.215 235 A C 2.188 179.777 177.584 0.008 0.000 1.186 235 A CA 1.968 54.012 52.037 0.012 0.000 0.616 235 A CB -0.448 18.559 19.000 0.013 0.000 0.823 235 A HN 0.514 nan 8.150 nan 0.000 0.442 236 R N 0.049 120.555 120.500 0.010 0.000 2.120 236 R HA -0.001 4.305 4.340 -0.056 0.000 0.234 236 R C 2.007 178.310 176.300 0.005 0.000 1.123 236 R CA 1.791 57.896 56.100 0.008 0.000 0.975 236 R CB -0.546 29.760 30.300 0.011 0.000 0.866 236 R HN 0.382 nan 8.270 nan 0.000 0.446 237 A N -0.135 122.688 122.820 0.005 0.000 1.897 237 A HA -0.009 4.278 4.320 -0.056 0.000 0.215 237 A C 2.234 179.819 177.584 0.002 0.000 1.181 237 A CA 1.384 53.423 52.037 0.004 0.000 0.620 237 A CB -0.504 18.498 19.000 0.005 0.000 0.821 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.332 120.247 119.914 0.002 0.000 2.295 238 V HA -0.276 3.810 4.120 -0.056 0.000 0.246 238 V C 2.575 178.667 176.094 -0.003 0.000 1.049 238 V CA 2.033 64.333 62.300 -0.000 0.000 1.024 238 V CB -0.973 30.851 31.823 0.001 0.000 0.648 238 V HN 0.551 nan 8.190 nan 0.000 0.447 239 L N -0.031 121.190 121.223 -0.003 0.000 2.012 239 L HA -0.216 4.090 4.340 -0.056 0.000 0.210 239 L C 2.435 179.301 176.870 -0.006 0.000 1.073 239 L CA 1.823 56.658 54.840 -0.007 0.000 0.748 239 L CB -0.958 41.095 42.059 -0.010 0.000 0.891 239 L HN 0.306 nan 8.230 nan 0.000 0.431 240 D N 0.413 120.811 120.400 -0.003 0.000 2.133 240 D HA -0.220 4.386 4.640 -0.056 0.000 0.195 240 D C 2.165 178.463 176.300 -0.003 0.000 0.997 240 D CA 1.689 55.687 54.000 -0.003 0.000 0.840 240 D CB -0.190 40.610 40.800 -0.000 0.000 0.947 240 D HN 0.382 nan 8.370 nan 0.000 0.452 241 A N 0.177 122.995 122.820 -0.003 0.000 2.172 241 A HA 0.253 4.539 4.320 -0.056 0.000 0.216 241 A C 1.222 178.803 177.584 -0.005 0.000 1.154 241 A CA 0.880 52.915 52.037 -0.004 0.000 0.701 241 A CB -0.192 18.806 19.000 -0.003 0.000 0.789 241 A HN 0.215 nan 8.150 nan 0.000 0.465 242 A N 1.251 124.067 122.820 -0.006 0.000 2.290 242 A HA 0.590 4.876 4.320 -0.056 0.000 0.310 242 A C -2.487 175.093 177.584 -0.008 0.000 1.202 242 A CA -1.821 50.212 52.037 -0.008 0.000 0.837 242 A CB 0.171 19.165 19.000 -0.010 0.000 1.139 242 A HN 0.200 nan 8.150 nan 0.000 0.509 243 P HA 0.157 nan 4.420 nan 0.000 0.264 243 P C 0.755 178.050 177.300 -0.008 0.000 1.229 243 P CA 1.195 64.291 63.100 -0.007 0.000 0.780 243 P CB 0.297 31.993 31.700 -0.006 0.000 0.808 244 G N 2.745 111.540 108.800 -0.008 0.000 2.366 244 G HA2 -0.203 3.724 3.960 -0.056 0.000 0.299 244 G HA3 -0.203 3.724 3.960 -0.056 0.000 0.299 244 G C -0.021 174.872 174.900 -0.011 0.000 1.020 244 G CA -0.261 44.834 45.100 -0.009 0.000 1.026 244 G HN 0.509 nan 8.290 nan 0.000 0.512 245 V N 0.455 120.361 119.914 -0.013 0.000 2.364 245 V HA 0.682 4.768 4.120 -0.056 0.000 0.272 245 V C 0.715 176.797 176.094 -0.019 0.000 1.036 245 V CA -0.131 62.158 62.300 -0.019 0.000 0.880 245 V CB 1.457 33.268 31.823 -0.021 0.000 0.991 245 V HN 1.057 nan 8.190 nan 0.000 0.460 246 A N 5.727 128.533 122.820 -0.023 0.000 2.249 246 A HA 0.685 4.972 4.320 -0.056 0.000 0.314 246 A C -0.332 177.230 177.584 -0.035 0.000 1.290 246 A CA -0.443 51.581 52.037 -0.023 0.000 0.893 246 A CB 0.733 19.722 19.000 -0.018 0.000 1.165 246 A HN 0.631 nan 8.150 nan 0.000 0.530 247 V N 3.365 123.260 119.914 -0.032 0.000 2.508 247 V HA 0.035 4.121 4.120 -0.056 0.000 0.281 247 V C 1.145 177.212 176.094 -0.044 0.000 1.041 247 V CA 0.171 62.443 62.300 -0.047 0.000 1.016 247 V CB 1.072 32.879 31.823 -0.027 0.000 0.984 247 V HN 1.052 nan 8.190 nan 0.000 0.478 248 D N 3.233 123.578 120.400 -0.093 0.000 2.106 248 D HA -0.005 4.601 4.640 -0.056 0.000 0.203 248 D C 0.134 176.452 176.300 0.029 0.000 0.977 248 D CA 1.453 55.414 54.000 -0.065 0.000 0.844 248 D CB 0.324 41.030 40.800 -0.155 0.000 1.002 248 D HN 0.653 nan 8.370 nan 0.000 0.461 249 Y N -1.485 118.818 120.300 0.006 0.000 2.597 249 Y HA 0.605 5.120 4.550 -0.058 0.000 0.340 249 Y C -1.758 174.146 175.900 0.007 0.000 1.097 249 Y CA -1.738 56.366 58.100 0.008 0.000 1.037 249 Y CB 0.917 39.385 38.460 0.013 0.000 1.305 249 Y HN -0.155 nan 8.280 nan 0.000 0.463 250 L N 2.354 123.730 121.223 0.255 0.000 2.441 250 L HA 0.679 4.986 4.340 -0.056 0.000 0.270 250 L C -1.533 175.433 176.870 0.161 0.000 0.973 250 L CA -0.181 54.770 54.840 0.184 0.000 0.842 250 L CB 1.881 43.987 42.059 0.078 0.000 1.239 250 L HN 0.867 nan 8.230 nan 0.000 0.406 251 E N 4.343 124.639 120.200 0.159 0.000 2.321 251 E HA 0.421 4.737 4.350 -0.056 0.000 0.278 251 E C -1.895 174.727 176.600 0.036 0.000 0.902 251 E CA -0.928 55.514 56.400 0.071 0.000 0.758 251 E CB 2.954 32.656 29.700 0.004 0.000 1.213 251 E HN 0.456 nan 8.360 nan 0.000 0.426 252 L N 3.047 124.276 121.223 0.010 0.000 2.305 252 L HA 0.509 4.815 4.340 -0.056 0.000 0.284 252 L C -0.826 176.037 176.870 -0.013 0.000 1.013 252 L CA 0.005 54.843 54.840 -0.004 0.000 0.819 252 L CB 0.847 42.903 42.059 -0.005 0.000 1.227 252 L HN 0.496 nan 8.230 nan 0.000 0.417 253 R N 2.183 122.673 120.500 -0.017 0.000 2.905 253 R HA 0.392 4.698 4.340 -0.056 0.000 0.260 253 R C -1.196 175.098 176.300 -0.010 0.000 1.086 253 R CA -0.995 55.098 56.100 -0.013 0.000 0.978 253 R CB 1.597 31.894 30.300 -0.005 0.000 1.215 253 R HN 0.770 nan 8.270 nan 0.000 0.480 254 D N 0.065 120.464 120.400 -0.001 0.000 2.369 254 D HA -0.008 4.598 4.640 -0.056 0.000 0.241 254 D C 1.391 177.713 176.300 0.038 0.000 1.271 254 D CA -0.198 53.806 54.000 0.007 0.000 0.942 254 D CB 0.665 41.466 40.800 0.002 0.000 1.129 254 D HN 0.536 nan 8.370 nan 0.000 0.476 255 I N -1.870 118.729 120.570 0.049 0.000 2.676 255 I HA 0.199 4.335 4.170 -0.056 0.000 0.259 255 I C 1.506 177.733 176.117 0.182 0.000 1.194 255 I CA 0.735 62.106 61.300 0.119 0.000 1.473 255 I CB -0.295 37.766 38.000 0.102 0.000 1.096 255 I HN 0.336 nan 8.210 nan 0.000 0.443 256 G N 1.107 109.953 108.800 0.076 0.000 3.448 256 G HA2 0.365 4.291 3.960 -0.056 0.000 0.261 256 G HA3 0.365 4.291 3.960 -0.056 0.000 0.261 256 G C 0.893 175.797 174.900 0.007 0.000 1.173 256 G CA -0.347 44.763 45.100 0.018 0.000 0.835 256 G HN 0.462 nan 8.290 nan 0.000 0.534 257 L N -1.421 119.841 121.223 0.065 0.000 4.312 257 L HA -0.238 4.068 4.340 -0.056 0.000 0.427 257 L C 1.866 178.729 176.870 -0.011 0.000 1.149 257 L CA 0.177 55.038 54.840 0.036 0.000 0.978 257 L CB -1.776 40.298 42.059 0.025 0.000 1.963 257 L HN 0.393 nan 8.230 nan 0.000 0.970 258 G N -0.043 108.749 108.800 -0.012 0.000 2.580 258 G HA2 0.314 4.240 3.960 -0.056 0.000 0.225 258 G HA3 0.314 4.240 3.960 -0.056 0.000 0.225 258 G C -1.185 173.705 174.900 -0.016 0.000 1.521 258 G CA 0.416 45.504 45.100 -0.020 0.000 1.068 258 G HN 0.076 nan 8.290 nan 0.000 0.564 259 P HA -0.179 nan 4.420 nan 0.000 0.208 259 P C 0.700 177.992 177.300 -0.013 0.000 0.999 259 P CA 1.413 64.504 63.100 -0.015 0.000 0.988 259 P CB 0.023 31.715 31.700 -0.013 0.000 0.745 260 M N -3.464 116.130 119.600 -0.011 0.000 4.026 260 M HA -0.054 4.393 4.480 -0.056 0.000 0.157 260 M C -2.736 173.558 176.300 -0.010 0.000 1.528 260 M CA -0.705 54.589 55.300 -0.011 0.000 1.090 260 M CB -2.224 30.369 32.600 -0.012 0.000 1.345 260 M HN -0.089 nan 8.290 nan 0.000 0.218 261 P HA 0.484 nan 4.420 nan 0.000 0.293 261 P C 1.258 178.552 177.300 -0.009 0.000 1.298 261 P CA 0.128 63.223 63.100 -0.009 0.000 0.757 261 P CB 0.299 31.994 31.700 -0.008 0.000 1.262 262 L N -0.930 120.289 121.223 -0.008 0.000 2.955 262 L HA -0.083 4.223 4.340 -0.056 0.000 0.260 262 L C 1.051 177.916 176.870 -0.009 0.000 1.146 262 L CA 1.061 55.896 54.840 -0.008 0.000 0.905 262 L CB -2.905 39.150 42.059 -0.007 0.000 1.136 262 L HN 0.312 nan 8.230 nan 0.000 0.438 263 N N -0.401 118.293 118.700 -0.010 0.000 2.267 263 N HA 0.454 5.160 4.740 -0.056 0.000 0.266 263 N C 1.268 176.770 175.510 -0.013 0.000 1.295 263 N CA 0.725 53.769 53.050 -0.011 0.000 0.914 263 N CB 0.546 39.026 38.487 -0.011 0.000 1.083 263 N HN 0.275 nan 8.380 nan 0.000 0.507 264 G N -1.333 107.458 108.800 -0.014 0.000 2.766 264 G HA2 0.074 4.001 3.960 -0.056 0.000 0.206 264 G HA3 0.074 4.001 3.960 -0.056 0.000 0.206 264 G C -0.628 174.260 174.900 -0.021 0.000 2.072 264 G CA -0.184 44.905 45.100 -0.018 0.000 0.798 264 G HN 0.526 nan 8.290 nan 0.000 0.703 265 S N 0.774 116.463 115.700 -0.018 0.000 2.596 265 S HA 0.451 4.887 4.470 -0.056 0.000 0.298 265 S C 0.430 175.018 174.600 -0.019 0.000 1.255 265 S CA 0.299 58.487 58.200 -0.020 0.000 1.083 265 S CB 0.378 63.572 63.200 -0.011 0.000 0.837 265 S HN 0.922 nan 8.310 nan 0.000 0.499 266 G N 1.842 110.623 108.800 -0.032 0.000 2.749 266 G HA2 0.707 4.633 3.960 -0.056 0.000 0.300 266 G HA3 0.707 4.633 3.960 -0.056 0.000 0.300 266 G C -1.489 173.367 174.900 -0.073 0.000 1.352 266 G CA -0.917 44.161 45.100 -0.037 0.000 0.789 266 G HN 0.532 nan 8.290 nan 0.000 0.509 267 R N -0.959 119.488 120.500 -0.088 0.000 2.538 267 R HA 0.644 4.950 4.340 -0.056 0.000 0.292 267 R C -1.798 174.433 176.300 -0.114 0.000 1.008 267 R CA -0.617 55.381 56.100 -0.171 0.000 0.896 267 R CB 1.645 31.758 30.300 -0.312 0.000 1.187 267 R HN 0.512 nan 8.270 nan 0.000 0.440 268 L N 5.123 126.281 121.223 -0.108 0.000 2.296 268 L HA 0.637 4.943 4.340 -0.056 0.000 0.286 268 L C -1.657 175.199 176.870 -0.024 0.000 1.023 268 L CA -0.366 54.447 54.840 -0.045 0.000 0.812 268 L CB 1.326 43.366 42.059 -0.031 0.000 1.223 268 L HN 0.642 nan 8.230 nan 0.000 0.421 269 L N 5.585 126.840 121.223 0.054 0.000 2.386 269 L HA 0.749 5.055 4.340 -0.056 0.000 0.271 269 L C -0.769 176.227 176.870 0.209 0.000 0.993 269 L CA -0.577 54.350 54.840 0.145 0.000 0.819 269 L CB 2.064 44.265 42.059 0.237 0.000 1.294 269 L HN 0.383 nan 8.230 nan 0.000 0.414 270 V N 1.918 121.887 119.914 0.093 0.000 2.789 270 V HA 0.964 5.050 4.120 -0.056 0.000 0.311 270 V C -1.089 174.814 176.094 -0.318 0.000 1.073 270 V CA -0.235 62.024 62.300 -0.068 0.000 0.921 270 V CB 1.988 33.783 31.823 -0.048 0.000 1.009 270 V HN 0.869 nan 8.190 nan 0.000 0.426 271 A N 4.808 127.220 122.820 -0.680 0.000 2.393 271 A HA 1.044 5.330 4.320 -0.056 0.000 0.306 271 A C -0.507 176.859 177.584 -0.362 0.000 1.050 271 A CA 0.022 51.696 52.037 -0.606 0.000 0.724 271 A CB 1.773 20.143 19.000 -1.050 0.000 1.248 271 A HN 2.100 nan 8.150 nan 0.000 0.424 272 A N 1.965 124.662 122.820 -0.205 0.000 2.587 272 A HA 0.859 5.145 4.320 -0.056 0.000 0.293 272 A C -0.700 176.835 177.584 -0.082 0.000 1.087 272 A CA -0.735 51.228 52.037 -0.124 0.000 0.692 272 A CB 1.311 20.257 19.000 -0.091 0.000 1.291 272 A HN 0.806 nan 8.150 nan 0.000 0.407 273 R N -0.093 120.373 120.500 -0.056 0.000 2.514 273 R HA 0.627 4.934 4.340 -0.056 0.000 0.301 273 R C -1.609 174.676 176.300 -0.024 0.000 0.962 273 R CA -0.515 55.564 56.100 -0.035 0.000 0.882 273 R CB 1.525 31.808 30.300 -0.029 0.000 1.143 273 R HN 0.474 nan 8.270 nan 0.000 0.452 274 L N 3.275 124.490 121.223 -0.013 0.000 2.356 274 L HA 0.368 4.674 4.340 -0.056 0.000 0.264 274 L C 0.914 177.784 176.870 -0.000 0.000 1.029 274 L CA 0.233 55.069 54.840 -0.007 0.000 0.897 274 L CB 1.392 43.449 42.059 -0.003 0.000 1.256 274 L HN 0.998 nan 8.230 nan 0.000 0.444 275 G N 2.034 110.831 108.800 -0.005 0.000 2.595 275 G HA2 -0.395 3.532 3.960 -0.056 0.000 0.297 275 G HA3 -0.395 3.532 3.960 -0.056 0.000 0.297 275 G C 0.796 175.691 174.900 -0.009 0.000 1.181 275 G CA 0.578 45.675 45.100 -0.006 0.000 0.963 275 G HN 0.493 nan 8.290 nan 0.000 0.541 276 T N -1.142 113.406 114.554 -0.009 0.000 3.014 276 T HA 0.383 4.699 4.350 -0.056 0.000 0.250 276 T C 1.054 175.749 174.700 -0.009 0.000 1.060 276 T CA 1.401 63.490 62.100 -0.018 0.000 1.040 276 T CB 0.225 69.071 68.868 -0.038 0.000 0.971 276 T HN 0.786 nan 8.240 nan 0.000 0.497 277 T N 3.299 117.861 114.554 0.013 0.000 2.752 277 T HA 0.341 4.657 4.350 -0.056 0.000 0.295 277 T C -0.117 174.595 174.700 0.020 0.000 0.923 277 T CA -0.397 61.730 62.100 0.045 0.000 1.112 277 T CB 0.935 69.849 68.868 0.078 0.000 0.884 277 T HN 0.233 nan 8.240 nan 0.000 0.525 278 R N 3.941 124.452 120.500 0.019 0.000 2.207 278 R HA 0.456 4.762 4.340 -0.056 0.000 0.334 278 R C -0.814 175.479 176.300 -0.011 0.000 1.013 278 R CA -0.514 55.579 56.100 -0.012 0.000 0.858 278 R CB 0.305 30.590 30.300 -0.024 0.000 1.094 278 R HN 0.586 nan 8.270 nan 0.000 0.457 279 L N 6.010 127.212 121.223 -0.034 0.000 2.307 279 L HA 0.473 4.779 4.340 -0.056 0.000 0.284 279 L C -0.443 176.391 176.870 -0.060 0.000 1.023 279 L CA -0.846 53.974 54.840 -0.034 0.000 0.810 279 L CB 1.532 43.572 42.059 -0.032 0.000 1.231 279 L HN 0.510 nan 8.230 nan 0.000 0.423 280 L N 2.529 123.731 121.223 -0.034 0.000 2.334 280 L HA 0.655 4.961 4.340 -0.056 0.000 0.273 280 L C -0.961 175.905 176.870 -0.006 0.000 1.013 280 L CA -0.405 54.417 54.840 -0.030 0.000 0.816 280 L CB 2.139 44.214 42.059 0.027 0.000 1.278 280 L HN 0.575 nan 8.230 nan 0.000 0.431 281 D N 0.800 121.200 120.400 0.000 0.000 2.653 281 D HA 0.406 5.012 4.640 -0.056 0.000 0.258 281 D C -1.768 174.548 176.300 0.026 0.000 1.252 281 D CA -0.347 53.662 54.000 0.015 0.000 0.777 281 D CB 2.546 43.343 40.800 -0.005 0.000 1.339 281 D HN 0.696 nan 8.370 nan 0.000 0.422 282 N N 0.325 119.032 118.700 0.011 0.000 2.859 282 N HA 0.631 5.337 4.740 -0.056 0.000 0.250 282 N C -1.841 173.628 175.510 -0.068 0.000 1.341 282 N CA -0.751 52.280 53.050 -0.032 0.000 0.881 282 N CB 1.578 40.035 38.487 -0.051 0.000 1.516 282 N HN 0.410 nan 8.380 nan 0.000 0.503 283 I N -0.069 120.433 120.570 -0.114 0.000 2.827 283 I HA 0.712 4.848 4.170 -0.056 0.000 0.298 283 I C -0.843 175.184 176.117 -0.150 0.000 1.235 283 I CA -1.123 60.114 61.300 -0.104 0.000 1.021 283 I CB 2.084 40.054 38.000 -0.050 0.000 1.259 283 I HN 0.973 nan 8.210 nan 0.000 0.427 284 A N 7.377 130.121 122.820 -0.127 0.000 2.520 284 A HA 0.488 4.774 4.320 -0.056 0.000 0.245 284 A C -0.604 176.925 177.584 -0.091 0.000 1.072 284 A CA 0.316 52.287 52.037 -0.110 0.000 0.761 284 A CB -0.035 18.923 19.000 -0.070 0.000 1.004 284 A HN 0.528 nan 8.150 nan 0.000 0.499 285 I N 1.937 122.456 120.570 -0.086 0.000 2.533 285 I HA 0.287 4.424 4.170 -0.056 0.000 0.290 285 I C -0.763 175.315 176.117 -0.066 0.000 1.056 285 I CA -0.432 60.820 61.300 -0.079 0.000 1.057 285 I CB 2.201 40.161 38.000 -0.066 0.000 1.240 285 I HN 0.715 nan 8.210 nan 0.000 0.423 286 E N 6.078 126.236 120.200 -0.070 0.000 2.113 286 E HA 0.433 4.750 4.350 -0.056 0.000 0.273 286 E C -0.585 175.987 176.600 -0.047 0.000 0.924 286 E CA -0.442 55.926 56.400 -0.052 0.000 0.764 286 E CB 1.818 31.488 29.700 -0.049 0.000 1.104 286 E HN 0.283 nan 8.360 nan 0.000 0.406 287 I N 3.166 123.715 120.570 -0.034 0.000 2.352 287 I HA 0.160 4.296 4.170 -0.056 0.000 0.290 287 I C 1.366 177.470 176.117 -0.022 0.000 1.036 287 I CA 0.307 61.590 61.300 -0.028 0.000 1.336 287 I CB 1.149 39.136 38.000 -0.021 0.000 1.407 287 I HN 0.759 nan 8.210 nan 0.000 0.497 288 G N 5.301 114.089 108.800 -0.021 0.000 2.441 288 G HA2 -0.072 3.854 3.960 -0.056 0.000 0.212 288 G HA3 -0.072 3.854 3.960 -0.056 0.000 0.212 288 G C 0.853 175.747 174.900 -0.011 0.000 1.164 288 G CA 0.490 45.580 45.100 -0.017 0.000 0.811 288 G HN 0.615 nan 8.290 nan 0.000 0.535 289 T N 0.000 114.549 114.554 -0.009 0.000 3.816 289 T HA 0.000 4.316 4.350 -0.056 0.000 0.228 289 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 289 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658