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 3cov_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 IAIEIG 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 0.000 176.086 176.117 -0.051 0.000 1.063 3 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 3 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 4 P HA 0.664 nan 4.420 nan 0.000 0.279 4 P C -0.429 176.899 177.300 0.046 0.000 1.282 4 P CA -0.654 62.454 63.100 0.013 0.000 0.788 4 P CB 0.614 32.345 31.700 0.052 0.000 1.139 5 A N 0.109 122.966 122.820 0.062 0.000 2.462 5 A HA 0.320 4.616 4.320 -0.041 0.000 0.243 5 A C -0.655 176.954 177.584 0.042 0.000 1.076 5 A CA -0.034 51.980 52.037 -0.038 0.000 0.773 5 A CB -0.738 18.157 19.000 -0.176 0.000 1.010 5 A HN 0.523 nan 8.150 nan 0.000 0.493 6 F N 3.914 123.743 119.950 -0.202 0.000 2.577 6 F HA 0.378 4.881 4.527 -0.040 0.000 0.344 6 F C -0.513 175.172 175.800 -0.193 0.000 1.145 6 F CA -0.618 57.319 58.000 -0.106 0.000 0.996 6 F CB 1.097 40.106 39.000 0.015 0.000 1.248 6 F HN 0.629 nan 8.300 nan 0.000 0.447 7 H N 6.911 125.682 119.070 -0.499 0.000 2.705 7 H HA 0.282 4.813 4.556 -0.041 0.000 0.291 7 H C -2.398 172.468 175.328 -0.770 0.000 1.085 7 H CA -1.956 53.818 56.048 -0.457 0.000 1.357 7 H CB 0.658 30.270 29.762 -0.251 0.000 1.419 7 H HN 0.396 nan 8.280 nan 0.000 0.462 8 P HA 0.036 nan 4.420 nan 0.000 0.271 8 P C 0.903 178.096 177.300 -0.179 0.000 1.216 8 P CA 0.252 63.134 63.100 -0.363 0.000 0.776 8 P CB 0.898 32.576 31.700 -0.037 0.000 0.881 9 G N 1.526 110.261 108.800 -0.108 0.000 2.168 9 G HA2 -0.235 3.700 3.960 -0.041 0.000 0.257 9 G HA3 -0.235 3.700 3.960 -0.041 0.000 0.257 9 G C -0.153 174.704 174.900 -0.072 0.000 0.997 9 G CA 0.176 45.244 45.100 -0.053 0.000 0.708 9 G HN 0.642 nan 8.290 nan 0.000 0.520 10 E N -1.566 118.565 120.200 -0.115 0.000 2.392 10 E HA 0.611 4.936 4.350 -0.041 0.000 0.269 10 E C -0.777 175.772 176.600 -0.086 0.000 0.924 10 E CA -1.302 55.043 56.400 -0.092 0.000 0.784 10 E CB 1.797 31.439 29.700 -0.097 0.000 1.292 10 E HN 0.152 nan 8.360 nan 0.000 0.447 11 L N 2.368 123.556 121.223 -0.059 0.000 2.315 11 L HA 0.233 4.548 4.340 -0.041 0.000 0.283 11 L C -0.887 175.934 176.870 -0.081 0.000 1.089 11 L CA 0.079 54.891 54.840 -0.046 0.000 0.833 11 L CB 0.052 42.091 42.059 -0.033 0.000 1.170 11 L HN 0.357 nan 8.230 nan 0.000 0.442 12 N N 4.785 123.424 118.700 -0.102 0.000 2.419 12 N HA 0.326 5.041 4.740 -0.041 0.000 0.277 12 N C -1.220 174.045 175.510 -0.408 0.000 1.006 12 N CA -0.476 52.419 53.050 -0.259 0.000 0.923 12 N CB 2.191 40.546 38.487 -0.220 0.000 1.140 12 N HN 0.331 nan 8.380 nan 0.000 0.488 13 V N 3.565 123.217 119.914 -0.438 0.000 2.370 13 V HA 0.373 4.468 4.120 -0.041 0.000 0.283 13 V C -0.963 174.894 176.094 -0.396 0.000 1.023 13 V CA -0.557 61.568 62.300 -0.292 0.000 0.857 13 V CB 0.075 31.830 31.823 -0.112 0.000 0.985 13 V HN 0.485 nan 8.190 nan 0.000 0.443 14 Y N 1.961 122.349 120.300 0.147 0.000 2.409 14 Y HA 0.469 4.993 4.550 -0.042 0.000 0.343 14 Y C 1.099 177.144 175.900 0.242 0.000 0.973 14 Y CA -0.708 57.490 58.100 0.163 0.000 1.064 14 Y CB 2.413 40.954 38.460 0.135 0.000 1.207 14 Y HN 0.518 nan 8.280 nan 0.000 0.452 15 S N 0.867 116.760 115.700 0.321 0.000 2.527 15 S HA 0.256 4.702 4.470 -0.041 0.000 0.227 15 S C 0.721 175.487 174.600 0.277 0.000 1.059 15 S CA 0.139 58.470 58.200 0.218 0.000 0.919 15 S CB 0.236 63.497 63.200 0.102 0.000 0.805 15 S HN 0.687 nan 8.310 nan 0.000 0.500 16 A N 2.825 125.789 122.820 0.241 0.000 2.404 16 A HA 0.444 4.739 4.320 -0.041 0.000 0.273 16 A C -1.614 176.076 177.584 0.177 0.000 1.144 16 A CA -1.276 50.860 52.037 0.165 0.000 0.806 16 A CB 0.056 19.107 19.000 0.085 0.000 1.080 16 A HN 0.095 nan 8.150 nan 0.000 0.509 17 P HA -0.181 nan 4.420 nan 0.000 0.216 17 P C 1.753 178.962 177.300 -0.152 0.000 1.153 17 P CA 2.039 65.149 63.100 0.017 0.000 0.858 17 P CB 0.179 31.914 31.700 0.059 0.000 0.789 18 G N -0.507 108.240 108.800 -0.088 0.000 2.422 18 G HA2 -0.252 3.684 3.960 -0.041 0.000 0.218 18 G HA3 -0.252 3.684 3.960 -0.041 0.000 0.218 18 G C 1.214 176.011 174.900 -0.173 0.000 1.146 18 G CA 0.932 45.961 45.100 -0.118 0.000 0.769 18 G HN 0.189 nan 8.290 nan 0.000 0.547 19 D N -0.119 120.180 120.400 -0.168 0.000 2.084 19 D HA -0.086 4.530 4.640 -0.041 0.000 0.196 19 D C 2.590 178.580 176.300 -0.517 0.000 0.985 19 D CA 0.766 54.600 54.000 -0.277 0.000 0.826 19 D CB -0.674 40.033 40.800 -0.154 0.000 0.978 19 D HN 0.119 nan 8.370 nan 0.000 0.456 20 V N 0.691 120.300 119.914 -0.509 0.000 2.515 20 V HA -0.173 3.922 4.120 -0.041 0.000 0.250 20 V C 2.139 177.953 176.094 -0.466 0.000 1.058 20 V CA 1.939 63.884 62.300 -0.592 0.000 1.064 20 V CB -0.424 30.982 31.823 -0.695 0.000 0.675 20 V HN 0.185 nan 8.190 nan 0.000 0.461 21 A N -0.475 122.109 122.820 -0.392 0.000 1.902 21 A HA -0.219 4.076 4.320 -0.041 0.000 0.217 21 A C 1.952 179.391 177.584 -0.242 0.000 1.181 21 A CA 1.993 53.862 52.037 -0.281 0.000 0.623 21 A CB -0.666 18.202 19.000 -0.219 0.000 0.818 21 A HN 0.591 nan 8.150 nan 0.000 0.443 22 D N -0.385 119.866 120.400 -0.249 0.000 2.117 22 D HA -0.083 4.532 4.640 -0.041 0.000 0.198 22 D C 2.076 178.232 176.300 -0.239 0.000 0.982 22 D CA 1.380 55.254 54.000 -0.211 0.000 0.828 22 D CB -0.377 40.310 40.800 -0.189 0.000 0.967 22 D HN 0.209 nan 8.370 nan 0.000 0.464 23 V N 0.486 120.201 119.914 -0.331 0.000 2.358 23 V HA -0.190 3.906 4.120 -0.041 0.000 0.246 23 V C 2.559 178.459 176.094 -0.324 0.000 1.047 23 V CA 1.735 63.823 62.300 -0.355 0.000 1.035 23 V CB -0.511 31.023 31.823 -0.482 0.000 0.658 23 V HN 0.192 nan 8.190 nan 0.000 0.452 24 S N -0.104 115.422 115.700 -0.290 0.000 2.359 24 S HA -0.279 4.167 4.470 -0.041 0.000 0.224 24 S C 2.255 176.746 174.600 -0.183 0.000 1.035 24 S CA 2.051 60.116 58.200 -0.225 0.000 1.018 24 S CB -0.371 62.712 63.200 -0.196 0.000 0.876 24 S HN 0.542 nan 8.310 nan 0.000 0.448 25 R N 0.542 120.940 120.500 -0.169 0.000 2.083 25 R HA -0.103 4.213 4.340 -0.041 0.000 0.237 25 R C 2.390 178.615 176.300 -0.125 0.000 1.137 25 R CA 1.619 57.642 56.100 -0.130 0.000 0.951 25 R CB -0.830 29.397 30.300 -0.120 0.000 0.851 25 R HN 0.484 nan 8.270 nan 0.000 0.434 26 A N 1.066 123.798 122.820 -0.147 0.000 1.902 26 A HA -0.123 4.172 4.320 -0.041 0.000 0.217 26 A C 2.264 179.765 177.584 -0.137 0.000 1.181 26 A CA 1.198 53.157 52.037 -0.130 0.000 0.623 26 A CB -0.533 18.386 19.000 -0.135 0.000 0.818 26 A HN 0.361 nan 8.150 nan 0.000 0.443 27 L N -1.185 119.922 121.223 -0.193 0.000 2.017 27 L HA -0.190 4.125 4.340 -0.041 0.000 0.208 27 L C 2.821 179.621 176.870 -0.117 0.000 1.073 27 L CA 1.836 56.561 54.840 -0.191 0.000 0.745 27 L CB -0.397 41.493 42.059 -0.282 0.000 0.894 27 L HN 0.425 nan 8.230 nan 0.000 0.432 28 R N 0.204 120.640 120.500 -0.107 0.000 2.096 28 R HA -0.157 4.159 4.340 -0.041 0.000 0.235 28 R C 2.249 178.515 176.300 -0.057 0.000 1.127 28 R CA 1.258 57.315 56.100 -0.071 0.000 0.968 28 R CB -0.183 30.076 30.300 -0.067 0.000 0.861 28 R HN 0.325 nan 8.270 nan 0.000 0.440 29 L N 0.136 121.321 121.223 -0.063 0.000 2.362 29 L HA -0.075 4.240 4.340 -0.041 0.000 0.219 29 L C 1.850 178.697 176.870 -0.039 0.000 1.134 29 L CA 1.407 56.218 54.840 -0.048 0.000 0.807 29 L CB -0.120 41.908 42.059 -0.052 0.000 0.927 29 L HN 0.379 nan 8.230 nan 0.000 0.447 30 T N -4.691 109.837 114.554 -0.044 0.000 3.122 30 T HA 0.326 4.652 4.350 -0.041 0.000 0.250 30 T C 1.299 175.986 174.700 -0.021 0.000 1.067 30 T CA 0.395 62.478 62.100 -0.029 0.000 0.966 30 T CB 0.791 69.642 68.868 -0.028 0.000 1.002 30 T HN 0.398 nan 8.240 nan 0.000 0.542 31 G N 1.569 110.355 108.800 -0.024 0.000 2.195 31 G HA2 -0.188 3.748 3.960 -0.041 0.000 0.224 31 G HA3 -0.188 3.748 3.960 -0.041 0.000 0.224 31 G C 0.195 175.088 174.900 -0.012 0.000 0.990 31 G CA -0.631 44.461 45.100 -0.014 0.000 0.639 31 G HN 0.556 nan 8.290 nan 0.000 0.514 32 R N 0.623 121.110 120.500 -0.023 0.000 2.594 32 R HA 0.473 4.788 4.340 -0.041 0.000 0.272 32 R C 0.427 176.716 176.300 -0.018 0.000 1.074 32 R CA -0.215 55.874 56.100 -0.019 0.000 1.105 32 R CB 0.421 30.699 30.300 -0.037 0.000 1.008 32 R HN 0.352 nan 8.270 nan 0.000 0.472 33 R N 1.091 121.590 120.500 -0.001 0.000 2.255 33 R HA 0.304 4.619 4.340 -0.041 0.000 0.326 33 R C -0.515 175.794 176.300 0.014 0.000 0.986 33 R CA -0.654 55.451 56.100 0.009 0.000 0.847 33 R CB 1.533 31.849 30.300 0.026 0.000 1.111 33 R HN 0.231 nan 8.270 nan 0.000 0.452 34 V N 5.487 125.404 119.914 0.006 0.000 2.461 34 V HA 0.241 4.336 4.120 -0.041 0.000 0.275 34 V C 0.299 176.427 176.094 0.056 0.000 1.047 34 V CA -0.144 62.160 62.300 0.007 0.000 0.955 34 V CB 1.271 33.078 31.823 -0.027 0.000 0.988 34 V HN 0.629 nan 8.190 nan 0.000 0.471 35 M N 6.083 125.730 119.600 0.078 0.000 2.336 35 M HA 0.527 4.982 4.480 -0.041 0.000 0.342 35 M C -0.863 175.514 176.300 0.129 0.000 1.128 35 M CA -0.772 54.629 55.300 0.167 0.000 1.016 35 M CB 1.517 34.197 32.600 0.134 0.000 1.665 35 M HN 0.487 nan 8.290 nan 0.000 0.445 36 L N 3.971 125.307 121.223 0.188 0.000 2.341 36 L HA 0.657 4.973 4.340 -0.041 0.000 0.278 36 L C -1.204 175.738 176.870 0.119 0.000 1.005 36 L CA -0.438 54.472 54.840 0.116 0.000 0.818 36 L CB 1.690 43.799 42.059 0.083 0.000 1.259 36 L HN 0.470 nan 8.230 nan 0.000 0.418 37 V N 6.708 126.645 119.914 0.039 0.000 2.284 37 V HA 0.438 4.533 4.120 -0.041 0.000 0.274 37 V C -2.285 173.788 176.094 -0.036 0.000 1.023 37 V CA -1.332 60.953 62.300 -0.025 0.000 0.808 37 V CB 1.087 32.891 31.823 -0.033 0.000 1.035 37 V HN 0.705 nan 8.190 nan 0.000 0.445 38 P HA 0.406 nan 4.420 nan 0.000 0.287 38 P C -0.156 177.185 177.300 0.068 0.000 1.281 38 P CA 0.119 63.230 63.100 0.018 0.000 0.781 38 P CB 1.052 32.794 31.700 0.070 0.000 0.903 39 T N -0.365 114.242 114.554 0.088 0.000 2.865 39 T HA 0.533 4.859 4.350 -0.041 0.000 0.294 39 T C 0.324 175.073 174.700 0.081 0.000 1.119 39 T CA -0.854 61.292 62.100 0.076 0.000 1.007 39 T CB 1.099 69.917 68.868 -0.085 0.000 1.225 39 T HN 0.132 nan 8.240 nan 0.000 0.515 40 M N 1.638 121.288 119.600 0.084 0.000 2.655 40 M HA 0.345 4.800 4.480 -0.041 0.000 0.311 40 M C 1.217 177.592 176.300 0.126 0.000 1.229 40 M CA 0.057 55.398 55.300 0.069 0.000 0.972 40 M CB -0.367 32.215 32.600 -0.029 0.000 1.366 40 M HN 1.233 nan 8.290 nan 0.000 0.500 41 G N 1.426 110.229 108.800 0.005 0.000 2.601 41 G HA2 -0.135 3.800 3.960 -0.041 0.000 0.252 41 G HA3 -0.135 3.800 3.960 -0.041 0.000 0.252 41 G C 0.252 175.137 174.900 -0.024 0.000 1.294 41 G CA -0.036 45.045 45.100 -0.030 0.000 0.912 41 G HN 1.140 nan 8.290 nan 0.000 0.574 42 A N -2.109 120.714 122.820 0.005 0.000 2.610 42 A HA -0.040 4.255 4.320 -0.041 0.000 0.299 42 A C 0.726 178.309 177.584 -0.001 0.000 1.487 42 A CA 1.742 53.790 52.037 0.018 0.000 0.743 42 A CB -2.028 16.989 19.000 0.029 0.000 1.070 42 A HN 1.827 nan 8.150 nan 0.000 0.439 43 L N 0.835 121.996 121.223 -0.102 0.000 2.416 43 L HA 0.569 4.885 4.340 -0.041 0.000 0.272 43 L C 0.912 177.851 176.870 0.115 0.000 1.161 43 L CA 0.096 54.845 54.840 -0.151 0.000 0.845 43 L CB 0.369 42.323 42.059 -0.176 0.000 1.119 43 L HN 0.836 nan 8.230 nan 0.000 0.464 44 H N -0.859 118.457 119.070 0.411 0.000 3.043 44 H HA 0.308 4.839 4.556 -0.042 0.000 0.302 44 H C 0.286 175.694 175.328 0.135 0.000 1.506 44 H CA -0.974 55.184 56.048 0.184 0.000 1.282 44 H CB 0.542 30.370 29.762 0.110 0.000 1.914 44 H HN 0.394 nan 8.280 nan 0.000 0.625 45 E N -0.045 120.351 120.200 0.326 0.000 2.204 45 E HA -0.033 4.292 4.350 -0.041 0.000 0.195 45 E C 2.094 178.806 176.600 0.186 0.000 0.990 45 E CA 1.690 58.202 56.400 0.187 0.000 0.821 45 E CB -0.758 29.009 29.700 0.111 0.000 0.750 45 E HN 0.792 nan 8.360 nan 0.000 0.477 46 G N -0.858 108.153 108.800 0.352 0.000 2.418 46 G HA2 -0.284 3.651 3.960 -0.041 0.000 0.217 46 G HA3 -0.284 3.651 3.960 -0.041 0.000 0.217 46 G C 1.091 175.968 174.900 -0.037 0.000 1.158 46 G CA 1.129 46.323 45.100 0.157 0.000 0.771 46 G HN 0.411 nan 8.290 nan 0.000 0.545 47 H N 0.117 119.139 119.070 -0.081 0.000 2.387 47 H HA 0.101 4.632 4.556 -0.042 0.000 0.299 47 H C 2.562 177.863 175.328 -0.046 0.000 1.090 47 H CA 0.972 56.956 56.048 -0.106 0.000 1.332 47 H CB -0.070 29.565 29.762 -0.211 0.000 1.386 47 H HN 0.232 nan 8.280 nan 0.000 0.516 48 L N 0.012 121.291 121.223 0.093 0.000 2.141 48 L HA -0.096 4.219 4.340 -0.041 0.000 0.209 48 L C 2.722 179.607 176.870 0.025 0.000 1.094 48 L CA 0.641 55.511 54.840 0.050 0.000 0.763 48 L CB -0.520 41.569 42.059 0.050 0.000 0.908 48 L HN 0.356 nan 8.230 nan 0.000 0.437 49 A N 0.583 123.426 122.820 0.039 0.000 1.933 49 A HA -0.159 4.137 4.320 -0.041 0.000 0.218 49 A C 2.268 179.858 177.584 0.011 0.000 1.175 49 A CA 1.372 53.427 52.037 0.031 0.000 0.628 49 A CB -0.565 18.465 19.000 0.051 0.000 0.814 49 A HN 0.367 nan 8.150 nan 0.000 0.444 50 L N -0.732 120.501 121.223 0.017 0.000 2.056 50 L HA -0.142 4.173 4.340 -0.041 0.000 0.207 50 L C 2.523 179.284 176.870 -0.181 0.000 1.078 50 L CA 1.062 55.893 54.840 -0.016 0.000 0.749 50 L CB -0.788 41.298 42.059 0.045 0.000 0.901 50 L HN 0.231 nan 8.230 nan 0.000 0.433 51 V N 0.159 120.002 119.914 -0.117 0.000 2.287 51 V HA -0.297 3.798 4.120 -0.041 0.000 0.248 51 V C 2.655 178.646 176.094 -0.171 0.000 1.053 51 V CA 1.860 64.070 62.300 -0.150 0.000 1.027 51 V CB -0.637 31.147 31.823 -0.065 0.000 0.646 51 V HN 0.416 nan 8.190 nan 0.000 0.447 52 R N 0.020 120.457 120.500 -0.105 0.000 2.092 52 R HA -0.078 4.237 4.340 -0.041 0.000 0.231 52 R C 2.440 178.675 176.300 -0.108 0.000 1.119 52 R CA 1.371 57.423 56.100 -0.080 0.000 0.970 52 R CB -0.621 29.660 30.300 -0.031 0.000 0.864 52 R HN 0.538 nan 8.270 nan 0.000 0.440 53 A N 1.298 124.038 122.820 -0.134 0.000 1.908 53 A HA -0.152 4.144 4.320 -0.041 0.000 0.218 53 A C 2.367 179.762 177.584 -0.316 0.000 1.181 53 A CA 1.796 53.763 52.037 -0.116 0.000 0.627 53 A CB -0.695 18.317 19.000 0.019 0.000 0.818 53 A HN 0.404 nan 8.150 nan 0.000 0.445 54 A N -0.673 121.698 122.820 -0.747 0.000 1.898 54 A HA -0.123 4.173 4.320 -0.041 0.000 0.216 54 A C 2.145 179.567 177.584 -0.271 0.000 1.181 54 A CA 1.679 53.215 52.037 -0.834 0.000 0.620 54 A CB -0.393 18.058 19.000 -0.915 0.000 0.819 54 A HN 0.373 nan 8.150 nan 0.000 0.442 55 K N -0.060 120.223 120.400 -0.193 0.000 2.103 55 K HA -0.183 4.113 4.320 -0.041 0.000 0.207 55 K C 2.107 178.682 176.600 -0.041 0.000 1.048 55 K CA 1.714 57.950 56.287 -0.085 0.000 0.930 55 K CB -0.197 32.264 32.500 -0.065 0.000 0.716 55 K HN 0.733 nan 8.250 nan 0.000 0.444 56 R N 0.134 120.611 120.500 -0.038 0.000 2.276 56 R HA 0.042 4.357 4.340 -0.041 0.000 0.203 56 R C 0.490 176.805 176.300 0.024 0.000 1.017 56 R CA 0.159 56.259 56.100 0.000 0.000 1.010 56 R CB -0.328 29.977 30.300 0.009 0.000 0.900 56 R HN -0.233 nan 8.270 nan 0.000 0.469 57 V N 3.855 123.790 119.914 0.035 0.000 2.485 57 V HA 0.114 4.209 4.120 -0.041 0.000 0.287 57 V C -2.025 174.095 176.094 0.043 0.000 1.022 57 V CA -1.493 60.846 62.300 0.064 0.000 1.067 57 V CB 0.596 32.488 31.823 0.114 0.000 0.967 57 V HN 0.186 nan 8.190 nan 0.000 0.479 58 P HA 0.233 nan 4.420 nan 0.000 0.268 58 P C 0.935 178.252 177.300 0.029 0.000 1.204 58 P CA 1.065 64.182 63.100 0.029 0.000 0.768 58 P CB 0.680 32.396 31.700 0.027 0.000 0.842 59 G N 1.824 110.640 108.800 0.025 0.000 2.162 59 G HA2 -0.254 3.682 3.960 -0.041 0.000 0.260 59 G HA3 -0.254 3.682 3.960 -0.041 0.000 0.260 59 G C 0.320 175.235 174.900 0.025 0.000 0.976 59 G CA 0.277 45.391 45.100 0.024 0.000 0.655 59 G HN 0.798 nan 8.290 nan 0.000 0.533 60 S N -1.061 114.655 115.700 0.028 0.000 2.560 60 S HA 0.535 4.980 4.470 -0.041 0.000 0.284 60 S C 0.286 174.903 174.600 0.027 0.000 1.327 60 S CA 0.084 58.300 58.200 0.027 0.000 1.055 60 S CB 2.393 65.604 63.200 0.018 0.000 0.868 60 S HN 1.632 nan 8.310 nan 0.000 0.506 61 V N 3.834 123.761 119.914 0.022 0.000 2.495 61 V HA 0.588 4.683 4.120 -0.041 0.000 0.298 61 V C -0.725 175.385 176.094 0.027 0.000 1.031 61 V CA -0.741 61.579 62.300 0.035 0.000 0.871 61 V CB 1.728 33.553 31.823 0.004 0.000 0.988 61 V HN 0.899 nan 8.190 nan 0.000 0.432 62 V N 7.268 127.205 119.914 0.038 0.000 2.394 62 V HA 0.456 4.552 4.120 -0.041 0.000 0.282 62 V C -0.135 175.988 176.094 0.049 0.000 1.031 62 V CA -0.477 61.831 62.300 0.015 0.000 0.881 62 V CB 1.589 33.394 31.823 -0.029 0.000 0.982 62 V HN 0.659 nan 8.190 nan 0.000 0.451 63 V N 5.993 125.936 119.914 0.049 0.000 2.347 63 V HA 0.395 4.491 4.120 -0.041 0.000 0.280 63 V C -0.090 176.052 176.094 0.080 0.000 1.021 63 V CA -0.540 61.809 62.300 0.082 0.000 0.847 63 V CB 1.715 33.581 31.823 0.071 0.000 0.990 63 V HN 0.612 nan 8.190 nan 0.000 0.444 64 V N 4.801 124.769 119.914 0.089 0.000 2.370 64 V HA 0.441 4.537 4.120 -0.041 0.000 0.283 64 V C 0.456 176.623 176.094 0.122 0.000 1.023 64 V CA -0.363 61.980 62.300 0.071 0.000 0.857 64 V CB 1.876 33.716 31.823 0.029 0.000 0.985 64 V HN 0.987 nan 8.190 nan 0.000 0.443 65 S N 5.971 121.751 115.700 0.133 0.000 2.554 65 S HA 0.774 5.220 4.470 -0.041 0.000 0.278 65 S C -0.665 173.979 174.600 0.072 0.000 1.242 65 S CA -0.613 57.677 58.200 0.149 0.000 1.051 65 S CB 1.176 64.508 63.200 0.220 0.000 0.986 65 S HN 0.512 nan 8.310 nan 0.000 0.502 66 I N 3.326 123.916 120.570 0.033 0.000 2.439 66 I HA 0.517 4.662 4.170 -0.041 0.000 0.283 66 I C -1.377 174.805 176.117 0.109 0.000 1.023 66 I CA -0.468 60.859 61.300 0.045 0.000 1.100 66 I CB 1.408 39.418 38.000 0.018 0.000 1.238 66 I HN 0.715 nan 8.210 nan 0.000 0.445 67 F N 7.042 126.957 119.950 -0.057 0.000 2.722 67 F HA 0.383 4.884 4.527 -0.043 0.000 0.336 67 F C -1.145 174.655 175.800 -0.000 0.000 1.216 67 F CA -0.763 57.202 58.000 -0.058 0.000 1.065 67 F CB 1.297 40.236 39.000 -0.101 0.000 1.325 67 F HN 0.003 nan 8.300 nan 0.000 0.524 68 V N 5.444 125.095 119.914 -0.438 0.000 2.352 68 V HA 0.093 4.188 4.120 -0.041 0.000 0.253 68 V C 0.230 175.852 176.094 -0.786 0.000 1.083 68 V CA -0.373 61.655 62.300 -0.454 0.000 0.993 68 V CB 0.024 31.678 31.823 -0.282 0.000 1.111 68 V HN 0.657 nan 8.190 nan 0.000 0.490 69 N N 7.868 126.206 118.700 -0.604 0.000 2.399 69 N HA 0.186 4.902 4.740 -0.041 0.000 0.259 69 N C -1.498 173.977 175.510 -0.058 0.000 1.160 69 N CA -1.769 50.989 53.050 -0.487 0.000 0.946 69 N CB 1.444 39.916 38.487 -0.026 0.000 1.156 69 N HN 0.209 nan 8.380 nan 0.000 0.489 70 P HA -0.132 nan 4.420 nan 0.000 0.220 70 P C 1.355 178.677 177.300 0.038 0.000 1.148 70 P CA 0.988 64.066 63.100 -0.037 0.000 0.803 70 P CB 0.105 31.738 31.700 -0.111 0.000 0.782 71 M N 0.029 119.598 119.600 -0.050 0.000 2.460 71 M HA -0.146 4.309 4.480 -0.041 0.000 0.263 71 M C 1.584 177.872 176.300 -0.019 0.000 1.071 71 M CA 1.489 56.738 55.300 -0.085 0.000 1.096 71 M CB -0.268 32.248 32.600 -0.140 0.000 1.408 71 M HN -0.027 nan 8.290 nan 0.000 0.463 72 Q N -0.759 119.038 119.800 -0.005 0.000 2.280 72 Q HA 0.138 4.453 4.340 -0.041 0.000 0.201 72 Q C -0.700 175.202 176.000 -0.164 0.000 0.890 72 Q CA -0.170 55.541 55.803 -0.153 0.000 0.947 72 Q CB 0.042 28.585 28.738 -0.326 0.000 1.081 72 Q HN 0.310 nan 8.270 nan 0.000 0.502 73 F N 0.545 120.478 119.950 -0.027 0.000 2.470 73 F HA 0.676 5.179 4.527 -0.040 0.000 0.329 73 F C 0.840 176.623 175.800 -0.029 0.000 1.072 73 F CA -0.774 57.212 58.000 -0.024 0.000 0.989 73 F CB 1.561 40.528 39.000 -0.055 0.000 1.193 73 F HN -0.013 nan 8.300 nan 0.000 0.481 74 G N 0.211 109.094 108.800 0.140 0.000 2.471 74 G HA2 0.594 4.529 3.960 -0.041 0.000 0.332 74 G HA3 0.594 4.529 3.960 -0.041 0.000 0.332 74 G C -0.742 174.198 174.900 0.065 0.000 1.176 74 G CA -0.792 44.351 45.100 0.072 0.000 0.949 74 G HN 0.912 nan 8.290 nan 0.000 0.488 75 A N -1.094 121.745 122.820 0.032 0.000 2.577 75 A HA 0.490 4.786 4.320 -0.041 0.000 0.233 75 A C 1.490 179.086 177.584 0.020 0.000 1.076 75 A CA 1.474 53.521 52.037 0.017 0.000 0.767 75 A CB -0.218 18.785 19.000 0.005 0.000 1.017 75 A HN 2.600 nan 8.150 nan 0.000 0.511 76 G N -1.252 107.553 108.800 0.009 0.000 2.151 76 G HA2 0.364 4.299 3.960 -0.041 0.000 0.140 76 G HA3 0.364 4.299 3.960 -0.041 0.000 0.140 76 G C 1.288 176.190 174.900 0.002 0.000 1.020 76 G CA 0.730 45.833 45.100 0.005 0.000 0.688 76 G HN 2.769 nan 8.290 nan 0.000 0.500 77 G N -0.743 108.056 108.800 -0.002 0.000 2.255 77 G HA2 -0.197 3.739 3.960 -0.041 0.000 0.196 77 G HA3 -0.197 3.739 3.960 -0.041 0.000 0.196 77 G C 0.701 175.595 174.900 -0.010 0.000 0.998 77 G CA 0.889 45.980 45.100 -0.016 0.000 0.656 77 G HN 0.441 nan 8.290 nan 0.000 0.490 78 D N 0.141 120.566 120.400 0.041 0.000 2.117 78 D HA 0.028 4.644 4.640 -0.041 0.000 0.198 78 D C 2.468 178.774 176.300 0.011 0.000 0.982 78 D CA 1.203 55.280 54.000 0.128 0.000 0.828 78 D CB -0.101 40.876 40.800 0.295 0.000 0.967 78 D HN 0.391 nan 8.370 nan 0.000 0.464 79 L N 1.067 122.154 121.223 -0.227 0.000 2.017 79 L HA -0.139 4.176 4.340 -0.041 0.000 0.208 79 L C 1.345 178.001 176.870 -0.357 0.000 1.073 79 L CA 1.873 56.280 54.840 -0.720 0.000 0.745 79 L CB -0.505 41.203 42.059 -0.585 0.000 0.894 79 L HN -0.132 nan 8.230 nan 0.000 0.432 80 D N -0.288 120.006 120.400 -0.176 0.000 2.219 80 D HA -0.065 4.550 4.640 -0.041 0.000 0.205 80 D C 2.045 178.317 176.300 -0.047 0.000 0.970 80 D CA 1.296 55.237 54.000 -0.098 0.000 0.851 80 D CB 0.032 40.791 40.800 -0.067 0.000 0.943 80 D HN 0.517 nan 8.370 nan 0.000 0.488 81 A N -0.245 122.557 122.820 -0.030 0.000 2.169 81 A HA -0.084 4.212 4.320 -0.041 0.000 0.212 81 A C 0.723 178.346 177.584 0.065 0.000 1.153 81 A CA -0.137 51.894 52.037 -0.009 0.000 0.756 81 A CB -0.500 18.467 19.000 -0.055 0.000 0.813 81 A HN 0.176 nan 8.150 nan 0.000 0.471 82 Y N 2.380 122.670 120.300 -0.015 0.000 2.620 82 Y HA 0.229 4.754 4.550 -0.042 0.000 0.330 82 Y C -1.950 174.007 175.900 0.095 0.000 1.186 82 Y CA -2.145 56.004 58.100 0.083 0.000 1.467 82 Y CB 0.462 38.949 38.460 0.044 0.000 1.262 82 Y HN 0.172 nan 8.280 nan 0.000 0.550 83 P HA 0.150 nan 4.420 nan 0.000 0.271 83 P C -1.327 175.976 177.300 0.006 0.000 1.216 83 P CA 0.067 63.111 63.100 -0.093 0.000 0.771 83 P CB 0.692 32.287 31.700 -0.175 0.000 0.864 84 R N 1.338 121.862 120.500 0.039 0.000 2.451 84 R HA 0.496 4.811 4.340 -0.041 0.000 0.307 84 R C -0.127 176.188 176.300 0.026 0.000 0.965 84 R CA -0.433 55.701 56.100 0.056 0.000 0.865 84 R CB 1.446 31.782 30.300 0.059 0.000 1.174 84 R HN 0.457 nan 8.270 nan 0.000 0.455 85 T N -0.703 113.864 114.554 0.021 0.000 3.732 85 T HA 0.242 4.568 4.350 -0.041 0.000 0.234 85 T C -2.291 172.413 174.700 0.007 0.000 1.146 85 T CA -1.548 60.557 62.100 0.009 0.000 1.454 85 T CB 0.972 69.840 68.868 0.000 0.000 0.910 85 T HN 0.172 nan 8.240 nan 0.000 0.640 86 P HA -0.093 nan 4.420 nan 0.000 0.215 86 P C 1.287 178.588 177.300 0.002 0.000 1.153 86 P CA 1.129 64.234 63.100 0.008 0.000 0.853 86 P CB 0.164 31.871 31.700 0.012 0.000 0.788 87 D N -0.607 119.794 120.400 0.002 0.000 2.117 87 D HA -0.139 4.477 4.640 -0.041 0.000 0.198 87 D C 1.368 177.666 176.300 -0.003 0.000 0.982 87 D CA 1.118 55.118 54.000 -0.001 0.000 0.828 87 D CB -0.511 40.288 40.800 -0.001 0.000 0.967 87 D HN 0.173 nan 8.370 nan 0.000 0.464 88 D N 1.052 121.451 120.400 -0.002 0.000 2.117 88 D HA -0.117 4.498 4.640 -0.041 0.000 0.197 88 D C 1.594 177.892 176.300 -0.004 0.000 0.987 88 D CA 0.794 54.794 54.000 -0.001 0.000 0.829 88 D CB -0.275 40.526 40.800 0.002 0.000 0.961 88 D HN 0.131 nan 8.370 nan 0.000 0.460 89 D N 0.342 120.737 120.400 -0.009 0.000 2.092 89 D HA -0.107 4.508 4.640 -0.041 0.000 0.193 89 D C 2.341 178.631 176.300 -0.017 0.000 0.994 89 D CA 0.558 54.546 54.000 -0.021 0.000 0.828 89 D CB -0.402 40.381 40.800 -0.028 0.000 0.963 89 D HN 0.228 nan 8.370 nan 0.000 0.450 90 L N 0.503 121.719 121.223 -0.011 0.000 2.093 90 L HA -0.078 4.238 4.340 -0.041 0.000 0.208 90 L C 2.516 179.379 176.870 -0.011 0.000 1.085 90 L CA 0.866 55.700 54.840 -0.011 0.000 0.755 90 L CB -0.422 41.631 42.059 -0.011 0.000 0.904 90 L HN -0.026 nan 8.230 nan 0.000 0.435 91 A N -0.199 122.615 122.820 -0.009 0.000 1.908 91 A HA -0.256 4.040 4.320 -0.041 0.000 0.218 91 A C 2.238 179.819 177.584 -0.005 0.000 1.181 91 A CA 1.609 53.642 52.037 -0.007 0.000 0.627 91 A CB -0.442 18.555 19.000 -0.005 0.000 0.818 91 A HN 0.484 nan 8.150 nan 0.000 0.445 92 Q N -0.498 119.300 119.800 -0.003 0.000 2.079 92 Q HA -0.065 4.250 4.340 -0.041 0.000 0.200 92 Q C 2.115 178.114 176.000 -0.003 0.000 0.974 92 Q CA 1.301 57.104 55.803 0.000 0.000 0.840 92 Q CB -0.326 28.415 28.738 0.005 0.000 0.898 92 Q HN 0.692 nan 8.270 nan 0.000 0.430 93 L N 0.212 121.431 121.223 -0.007 0.000 2.046 93 L HA -0.184 4.131 4.340 -0.041 0.000 0.208 93 L C 2.537 179.404 176.870 -0.006 0.000 1.077 93 L CA 1.155 55.992 54.840 -0.006 0.000 0.747 93 L CB -0.435 41.621 42.059 -0.005 0.000 0.896 93 L HN 0.184 nan 8.230 nan 0.000 0.432 94 R N 0.129 120.624 120.500 -0.009 0.000 2.081 94 R HA -0.144 4.172 4.340 -0.041 0.000 0.235 94 R C 2.392 178.686 176.300 -0.010 0.000 1.131 94 R CA 1.424 57.517 56.100 -0.012 0.000 0.960 94 R CB -0.491 29.800 30.300 -0.016 0.000 0.856 94 R HN 0.351 nan 8.270 nan 0.000 0.436 95 A N 1.020 123.836 122.820 -0.007 0.000 2.067 95 A HA -0.118 4.177 4.320 -0.041 0.000 0.219 95 A C 1.566 179.148 177.584 -0.003 0.000 1.158 95 A CA 1.166 53.200 52.037 -0.005 0.000 0.661 95 A CB -0.032 18.967 19.000 -0.001 0.000 0.801 95 A HN 0.153 nan 8.150 nan 0.000 0.452 96 E N -1.250 118.948 120.200 -0.004 0.000 2.479 96 E HA 0.179 4.504 4.350 -0.041 0.000 0.193 96 E C 1.143 177.740 176.600 -0.006 0.000 1.049 96 E CA 0.607 57.005 56.400 -0.005 0.000 0.870 96 E CB -0.085 29.611 29.700 -0.007 0.000 0.944 96 E HN 0.741 nan 8.360 nan 0.000 0.492 97 G N 1.448 110.246 108.800 -0.004 0.000 2.160 97 G HA2 -0.280 3.655 3.960 -0.041 0.000 0.251 97 G HA3 -0.280 3.655 3.960 -0.041 0.000 0.251 97 G C 0.434 175.339 174.900 0.008 0.000 1.008 97 G CA 0.396 45.496 45.100 -0.001 0.000 0.724 97 G HN 0.172 nan 8.290 nan 0.000 0.514 98 V N 0.031 119.950 119.914 0.008 0.000 2.637 98 V HA 0.204 4.299 4.120 -0.041 0.000 0.296 98 V C 1.439 177.559 176.094 0.044 0.000 1.046 98 V CA 0.954 63.267 62.300 0.023 0.000 1.066 98 V CB 1.437 33.269 31.823 0.014 0.000 0.968 98 V HN 0.527 nan 8.190 nan 0.000 0.483 99 E N 3.551 123.807 120.200 0.093 0.000 2.364 99 E HA 0.288 4.613 4.350 -0.041 0.000 0.196 99 E C -0.187 176.542 176.600 0.214 0.000 0.990 99 E CA 0.411 56.902 56.400 0.151 0.000 0.886 99 E CB 0.532 30.403 29.700 0.284 0.000 0.866 99 E HN 0.598 nan 8.360 nan 0.000 0.493 100 I N 0.767 121.451 120.570 0.190 0.000 2.534 100 I HA 0.386 4.531 4.170 -0.041 0.000 0.288 100 I C -1.014 175.191 176.117 0.147 0.000 1.077 100 I CA -0.891 60.536 61.300 0.212 0.000 1.051 100 I CB 2.075 40.248 38.000 0.289 0.000 1.234 100 I HN -0.142 nan 8.210 nan 0.000 0.425 101 A N 5.991 128.881 122.820 0.116 0.000 2.318 101 A HA 0.733 5.028 4.320 -0.041 0.000 0.324 101 A C -1.306 176.425 177.584 0.244 0.000 1.170 101 A CA -0.339 51.776 52.037 0.129 0.000 0.810 101 A CB 0.957 19.989 19.000 0.054 0.000 1.198 101 A HN 0.533 nan 8.150 nan 0.000 0.484 102 F N 3.534 123.533 119.950 0.081 0.000 2.375 102 F HA 0.555 5.056 4.527 -0.043 0.000 0.361 102 F C 0.425 176.264 175.800 0.065 0.000 1.117 102 F CA -0.797 57.258 58.000 0.093 0.000 1.037 102 F CB 1.738 40.785 39.000 0.077 0.000 1.192 102 F HN 0.457 nan 8.300 nan 0.000 0.452 103 T N 5.418 119.889 114.554 -0.139 0.000 3.401 103 T HA 0.440 4.765 4.350 -0.041 0.000 0.341 103 T C -2.935 171.594 174.700 -0.285 0.000 1.674 103 T CA -1.816 60.168 62.100 -0.193 0.000 1.600 103 T CB 0.328 69.180 68.868 -0.026 0.000 0.974 103 T HN 0.354 nan 8.240 nan 0.000 0.672 104 P HA 0.246 nan 4.420 nan 0.000 0.274 104 P C 0.466 177.624 177.300 -0.236 0.000 1.237 104 P CA -0.029 62.764 63.100 -0.512 0.000 0.793 104 P CB 0.850 32.002 31.700 -0.914 0.000 0.977 105 T N -2.267 112.216 114.554 -0.118 0.000 2.849 105 T HA 0.153 4.478 4.350 -0.041 0.000 0.284 105 T C 1.380 176.123 174.700 0.071 0.000 1.004 105 T CA -0.171 61.946 62.100 0.027 0.000 1.021 105 T CB -0.300 68.589 68.868 0.036 0.000 1.013 105 T HN 0.297 nan 8.240 nan 0.000 0.527 106 T N 1.461 116.177 114.554 0.271 0.000 2.759 106 T HA -0.054 4.272 4.350 -0.041 0.000 0.269 106 T C 2.339 177.173 174.700 0.223 0.000 1.042 106 T CA 1.480 63.806 62.100 0.377 0.000 1.140 106 T CB -0.797 68.264 68.868 0.323 0.000 0.864 106 T HN 0.814 nan 8.240 nan 0.000 0.455 107 A N 1.162 124.058 122.820 0.127 0.000 1.969 107 A HA 0.232 4.527 4.320 -0.041 0.000 0.218 107 A C 2.578 180.184 177.584 0.037 0.000 1.169 107 A CA 1.645 53.736 52.037 0.090 0.000 0.635 107 A CB -0.869 18.169 19.000 0.064 0.000 0.810 107 A HN 0.502 nan 8.150 nan 0.000 0.445 108 A N -1.113 121.700 122.820 -0.013 0.000 1.968 108 A HA 0.003 4.298 4.320 -0.041 0.000 0.217 108 A C 2.108 179.611 177.584 -0.136 0.000 1.169 108 A CA 1.641 53.644 52.037 -0.056 0.000 0.638 108 A CB -0.346 18.622 19.000 -0.054 0.000 0.812 108 A HN 0.422 nan 8.150 nan 0.000 0.446 109 M N -2.053 117.398 119.600 -0.248 0.000 2.334 109 M HA 0.098 4.554 4.480 -0.041 0.000 0.266 109 M C -0.066 175.888 176.300 -0.578 0.000 1.082 109 M CA 1.090 56.087 55.300 -0.505 0.000 1.141 109 M CB -0.617 31.476 32.600 -0.844 0.000 1.380 109 M HN 0.449 nan 8.290 nan 0.000 0.440 110 Y N 0.218 120.538 120.300 0.034 0.000 2.480 110 Y HA 0.287 4.812 4.550 -0.041 0.000 0.356 110 Y C -1.490 174.434 175.900 0.039 0.000 0.922 110 Y CA -2.232 55.900 58.100 0.054 0.000 1.146 110 Y CB -0.357 38.157 38.460 0.090 0.000 1.185 110 Y HN 0.120 nan 8.280 nan 0.000 0.624 111 P HA -0.101 nan 4.420 nan 0.000 0.222 111 P C 0.190 177.539 177.300 0.082 0.000 1.147 111 P CA 1.473 64.619 63.100 0.076 0.000 0.790 111 P CB 0.604 32.325 31.700 0.035 0.000 0.780 112 D N -0.520 119.940 120.400 0.100 0.000 2.501 112 D HA 0.230 4.845 4.640 -0.041 0.000 0.226 112 D C 1.275 177.633 176.300 0.098 0.000 1.198 112 D CA 0.311 54.361 54.000 0.082 0.000 0.830 112 D CB 0.817 41.655 40.800 0.064 0.000 1.014 112 D HN 0.093 nan 8.370 nan 0.000 0.496 113 G N 1.540 110.418 108.800 0.129 0.000 2.564 113 G HA2 -0.301 3.634 3.960 -0.041 0.000 0.273 113 G HA3 -0.301 3.634 3.960 -0.041 0.000 0.273 113 G C -0.143 174.823 174.900 0.110 0.000 1.242 113 G CA -0.550 44.607 45.100 0.095 0.000 0.951 113 G HN 0.295 nan 8.290 nan 0.000 0.564 114 L N 1.423 122.667 121.223 0.034 0.000 2.261 114 L HA 0.552 4.867 4.340 -0.041 0.000 0.289 114 L C 1.310 178.213 176.870 0.055 0.000 1.059 114 L CA -0.249 54.615 54.840 0.041 0.000 0.816 114 L CB 1.241 43.291 42.059 -0.017 0.000 1.191 114 L HN 0.788 nan 8.230 nan 0.000 0.431 115 R N 1.324 121.872 120.500 0.080 0.000 2.076 115 R HA 0.304 4.620 4.340 -0.041 0.000 0.125 115 R C -0.053 176.281 176.300 0.057 0.000 1.907 115 R CA -0.254 55.882 56.100 0.060 0.000 1.623 115 R CB 0.476 30.810 30.300 0.057 0.000 1.357 115 R HN 0.474 nan 8.270 nan 0.000 0.476 116 T N 1.837 116.426 114.554 0.058 0.000 2.851 116 T HA 0.272 4.597 4.350 -0.041 0.000 0.298 116 T C -0.113 174.633 174.700 0.077 0.000 0.977 116 T CA -0.021 62.110 62.100 0.050 0.000 1.126 116 T CB 1.174 70.061 68.868 0.030 0.000 0.916 116 T HN 0.588 nan 8.240 nan 0.000 0.529 117 T N -1.143 113.457 114.554 0.077 0.000 2.865 117 T HA 0.631 4.956 4.350 -0.041 0.000 0.294 117 T C -0.599 174.170 174.700 0.115 0.000 1.119 117 T CA -0.880 61.281 62.100 0.102 0.000 1.007 117 T CB 0.965 69.888 68.868 0.091 0.000 1.225 117 T HN 0.267 nan 8.240 nan 0.000 0.515 118 V N 1.812 121.810 119.914 0.140 0.000 2.465 118 V HA 0.477 4.572 4.120 -0.041 0.000 0.279 118 V C 0.061 176.228 176.094 0.120 0.000 1.045 118 V CA -0.482 61.928 62.300 0.183 0.000 0.938 118 V CB 1.077 33.022 31.823 0.205 0.000 0.986 118 V HN 0.978 nan 8.190 nan 0.000 0.467 119 Q N 6.763 126.636 119.800 0.122 0.000 2.398 119 Q HA 0.437 4.752 4.340 -0.041 0.000 0.251 119 Q C -2.432 173.586 176.000 0.029 0.000 0.999 119 Q CA -1.282 54.564 55.803 0.071 0.000 0.874 119 Q CB 1.254 30.034 28.738 0.069 0.000 1.215 119 Q HN 0.556 nan 8.270 nan 0.000 0.470 120 P HA 0.211 nan 4.420 nan 0.000 0.273 120 P C -0.029 177.241 177.300 -0.051 0.000 1.250 120 P CA -0.365 62.705 63.100 -0.050 0.000 0.793 120 P CB 0.576 32.257 31.700 -0.031 0.000 1.011 121 G N 0.527 109.273 108.800 -0.090 0.000 2.611 121 G HA2 0.177 4.113 3.960 -0.041 0.000 0.273 121 G HA3 0.177 4.113 3.960 -0.041 0.000 0.273 121 G C -1.611 173.253 174.900 -0.060 0.000 1.305 121 G CA -0.787 44.269 45.100 -0.074 0.000 1.010 121 G HN 0.315 nan 8.290 nan 0.000 0.509 122 P HA -0.088 nan 4.420 nan 0.000 0.221 122 P C 1.975 179.244 177.300 -0.051 0.000 1.145 122 P CA 0.137 63.214 63.100 -0.038 0.000 0.795 122 P CB 0.096 31.775 31.700 -0.035 0.000 0.775 123 L N -0.046 121.124 121.223 -0.088 0.000 2.187 123 L HA -0.101 4.214 4.340 -0.041 0.000 0.213 123 L C 2.049 178.846 176.870 -0.121 0.000 1.100 123 L CA 1.772 56.540 54.840 -0.121 0.000 0.765 123 L CB -1.397 40.557 42.059 -0.175 0.000 0.904 123 L HN -0.092 nan 8.230 nan 0.000 0.437 124 A N -0.896 121.871 122.820 -0.088 0.000 2.172 124 A HA 0.127 4.422 4.320 -0.041 0.000 0.216 124 A C 2.236 179.921 177.584 0.169 0.000 1.154 124 A CA 1.142 53.208 52.037 0.049 0.000 0.701 124 A CB -0.789 18.272 19.000 0.102 0.000 0.789 124 A HN 0.531 nan 8.150 nan 0.000 0.465 125 A N -0.705 122.156 122.820 0.068 0.000 2.275 125 A HA 0.277 4.573 4.320 -0.041 0.000 0.212 125 A C 0.672 178.284 177.584 0.045 0.000 1.201 125 A CA 0.024 52.098 52.037 0.063 0.000 0.843 125 A CB 0.052 19.070 19.000 0.029 0.000 0.873 125 A HN 0.574 nan 8.150 nan 0.000 0.492 126 E N -1.122 119.094 120.200 0.028 0.000 2.243 126 E HA 0.621 4.946 4.350 -0.041 0.000 0.260 126 E C 0.184 176.768 176.600 -0.026 0.000 0.985 126 E CA -0.744 55.642 56.400 -0.023 0.000 0.858 126 E CB 1.220 30.881 29.700 -0.064 0.000 1.210 126 E HN 0.189 nan 8.360 nan 0.000 0.411 127 L N -0.154 120.975 121.223 -0.156 0.000 5.531 127 L HA -0.426 3.890 4.340 -0.041 0.000 0.053 127 L C 1.725 178.600 176.870 0.008 0.000 2.831 127 L CA 1.302 55.936 54.840 -0.343 0.000 1.552 127 L CB -1.110 40.721 42.059 -0.381 0.000 2.889 127 L HN 0.627 nan 8.230 nan 0.000 0.964 128 E N 0.515 120.837 120.200 0.203 0.000 2.209 128 E HA -0.124 4.202 4.350 -0.041 0.000 0.196 128 E C 1.836 178.531 176.600 0.157 0.000 0.993 128 E CA 1.541 58.092 56.400 0.251 0.000 0.819 128 E CB -0.352 29.534 29.700 0.310 0.000 0.745 128 E HN 0.745 nan 8.360 nan 0.000 0.477 129 G N 0.275 109.244 108.800 0.281 0.000 2.880 129 G HA2 -0.004 3.932 3.960 -0.041 0.000 0.209 129 G HA3 -0.004 3.932 3.960 -0.041 0.000 0.209 129 G C 1.508 176.471 174.900 0.105 0.000 1.157 129 G CA 0.508 45.734 45.100 0.211 0.000 0.779 129 G HN 0.348 nan 8.290 nan 0.000 0.539 130 G N 2.142 110.990 108.800 0.079 0.000 2.514 130 G HA2 -0.160 3.775 3.960 -0.041 0.000 0.217 130 G HA3 -0.160 3.775 3.960 -0.041 0.000 0.217 130 G C 0.402 175.325 174.900 0.038 0.000 1.198 130 G CA 1.294 46.422 45.100 0.047 0.000 0.780 130 G HN 0.482 nan 8.290 nan 0.000 0.565 131 P HA 0.180 nan 4.420 nan 0.000 0.255 131 P C 0.096 177.399 177.300 0.004 0.000 1.248 131 P CA 0.196 63.308 63.100 0.019 0.000 0.807 131 P CB 0.489 32.200 31.700 0.020 0.000 1.150 132 R N 1.006 121.507 120.500 0.002 0.000 2.681 132 R HA 0.236 4.552 4.340 -0.041 0.000 0.277 132 R C -2.025 174.287 176.300 0.020 0.000 1.563 132 R CA -1.288 54.801 56.100 -0.017 0.000 1.673 132 R CB 0.924 31.165 30.300 -0.099 0.000 1.258 132 R HN 0.059 nan 8.270 nan 0.000 0.650 133 P HA -0.112 nan 4.420 nan 0.000 0.226 133 P C 1.066 178.398 177.300 0.055 0.000 1.153 133 P CA 1.318 64.448 63.100 0.050 0.000 0.777 133 P CB 0.285 32.006 31.700 0.036 0.000 0.794 134 T N -5.967 108.608 114.554 0.036 0.000 3.054 134 T HA 0.061 4.386 4.350 -0.041 0.000 0.255 134 T C 1.638 176.335 174.700 -0.005 0.000 1.035 134 T CA 0.020 62.135 62.100 0.024 0.000 0.941 134 T CB -0.944 67.931 68.868 0.012 0.000 1.026 134 T HN 0.035 nan 8.240 nan 0.000 0.533 135 H N 1.196 120.180 119.070 -0.142 0.000 2.290 135 H HA -0.004 4.527 4.556 -0.041 0.000 0.298 135 H C 1.249 176.403 175.328 -0.291 0.000 1.087 135 H CA 1.833 57.700 56.048 -0.301 0.000 1.291 135 H CB -0.600 28.850 29.762 -0.520 0.000 1.369 135 H HN 0.402 nan 8.280 nan 0.000 0.492 136 F N 0.189 120.024 119.950 -0.191 0.000 2.367 136 F HA 0.133 4.637 4.527 -0.039 0.000 0.298 136 F C 2.698 178.397 175.800 -0.169 0.000 1.094 136 F CA 0.784 58.633 58.000 -0.252 0.000 1.409 136 F CB -0.832 38.105 39.000 -0.104 0.000 1.064 136 F HN 0.360 nan 8.300 nan 0.000 0.528 137 A N 0.428 123.278 122.820 0.051 0.000 1.908 137 A HA -0.122 4.174 4.320 -0.041 0.000 0.218 137 A C 2.615 180.206 177.584 0.012 0.000 1.181 137 A CA 1.947 54.006 52.037 0.037 0.000 0.627 137 A CB -1.538 17.485 19.000 0.039 0.000 0.818 137 A HN 0.394 nan 8.150 nan 0.000 0.445 138 G N -0.691 108.075 108.800 -0.057 0.000 2.402 138 G HA2 -0.083 3.853 3.960 -0.041 0.000 0.216 138 G HA3 -0.083 3.853 3.960 -0.041 0.000 0.216 138 G C 1.516 176.398 174.900 -0.030 0.000 1.162 138 G CA 1.224 46.298 45.100 -0.044 0.000 0.777 138 G HN 0.326 nan 8.290 nan 0.000 0.539 139 V N 1.049 120.873 119.914 -0.151 0.000 2.261 139 V HA -0.127 3.968 4.120 -0.041 0.000 0.246 139 V C 2.899 179.012 176.094 0.032 0.000 1.047 139 V CA 1.466 63.721 62.300 -0.075 0.000 1.015 139 V CB -0.499 31.257 31.823 -0.112 0.000 0.642 139 V HN 0.320 nan 8.190 nan 0.000 0.446 140 L N -0.414 120.828 121.223 0.031 0.000 2.141 140 L HA -0.146 4.169 4.340 -0.041 0.000 0.209 140 L C 2.620 179.549 176.870 0.100 0.000 1.094 140 L CA 1.756 56.621 54.840 0.041 0.000 0.763 140 L CB -0.989 41.074 42.059 0.006 0.000 0.908 140 L HN 0.391 nan 8.230 nan 0.000 0.437 141 T N -0.607 114.019 114.554 0.119 0.000 2.708 141 T HA -0.192 4.133 4.350 -0.041 0.000 0.266 141 T C 1.915 176.721 174.700 0.177 0.000 1.037 141 T CA 1.412 63.610 62.100 0.162 0.000 1.146 141 T CB -0.245 68.735 68.868 0.187 0.000 0.865 141 T HN 0.107 nan 8.240 nan 0.000 0.435 142 V N 1.159 121.197 119.914 0.207 0.000 2.427 142 V HA -0.114 3.981 4.120 -0.041 0.000 0.248 142 V C 2.480 178.685 176.094 0.185 0.000 1.051 142 V CA 1.360 63.794 62.300 0.223 0.000 1.048 142 V CB -0.360 31.660 31.823 0.329 0.000 0.666 142 V HN 0.329 nan 8.190 nan 0.000 0.456 143 V N -0.144 119.878 119.914 0.181 0.000 2.427 143 V HA -0.201 3.894 4.120 -0.041 0.000 0.248 143 V C 2.399 178.592 176.094 0.164 0.000 1.051 143 V CA 2.027 64.448 62.300 0.202 0.000 1.048 143 V CB -0.589 31.355 31.823 0.201 0.000 0.666 143 V HN 0.581 nan 8.190 nan 0.000 0.456 144 L N 0.407 121.717 121.223 0.144 0.000 2.012 144 L HA -0.198 4.117 4.340 -0.041 0.000 0.210 144 L C 2.395 179.326 176.870 0.102 0.000 1.073 144 L CA 2.050 56.973 54.840 0.139 0.000 0.748 144 L CB -0.729 41.433 42.059 0.173 0.000 0.891 144 L HN 0.221 nan 8.230 nan 0.000 0.431 145 K N -0.732 119.721 120.400 0.088 0.000 2.063 145 K HA -0.155 4.140 4.320 -0.041 0.000 0.208 145 K C 2.083 178.717 176.600 0.056 0.000 1.048 145 K CA 1.789 58.102 56.287 0.043 0.000 0.928 145 K CB -0.384 32.112 32.500 -0.007 0.000 0.713 145 K HN 0.333 nan 8.250 nan 0.000 0.442 146 L N 0.817 122.101 121.223 0.102 0.000 2.083 146 L HA -0.189 4.126 4.340 -0.041 0.000 0.209 146 L C 2.275 179.199 176.870 0.090 0.000 1.083 146 L CA 1.026 55.948 54.840 0.137 0.000 0.752 146 L CB -0.408 41.765 42.059 0.190 0.000 0.899 146 L HN 0.182 nan 8.230 nan 0.000 0.433 147 L N -0.864 120.415 121.223 0.094 0.000 2.083 147 L HA -0.195 4.121 4.340 -0.041 0.000 0.209 147 L C 2.767 179.654 176.870 0.029 0.000 1.083 147 L CA 0.911 55.792 54.840 0.070 0.000 0.752 147 L CB -0.420 41.693 42.059 0.091 0.000 0.899 147 L HN 0.357 nan 8.230 nan 0.000 0.433 148 Q N -0.310 119.503 119.800 0.022 0.000 2.187 148 Q HA -0.043 4.273 4.340 -0.041 0.000 0.199 148 Q C 2.293 178.268 176.000 -0.042 0.000 0.957 148 Q CA 1.229 57.027 55.803 -0.009 0.000 0.857 148 Q CB 0.025 28.758 28.738 -0.008 0.000 0.929 148 Q HN 0.556 nan 8.270 nan 0.000 0.453 149 I N -0.165 120.374 120.570 -0.050 0.000 2.202 149 I HA -0.202 3.943 4.170 -0.041 0.000 0.242 149 I C 2.124 178.141 176.117 -0.166 0.000 1.091 149 I CA 0.896 62.125 61.300 -0.119 0.000 1.368 149 I CB -0.090 37.830 38.000 -0.134 0.000 1.058 149 I HN -0.066 nan 8.210 nan 0.000 0.410 150 V N -0.580 119.255 119.914 -0.130 0.000 2.878 150 V HA 0.042 4.137 4.120 -0.041 0.000 0.250 150 V C 0.914 176.956 176.094 -0.087 0.000 1.075 150 V CA 0.271 62.489 62.300 -0.137 0.000 1.096 150 V CB -0.603 31.168 31.823 -0.087 0.000 0.724 150 V HN 0.397 nan 8.190 nan 0.000 0.467 151 R N -0.140 120.330 120.500 -0.051 0.000 3.188 151 R HA -0.141 4.174 4.340 -0.041 0.000 0.247 151 R C -2.327 173.959 176.300 -0.023 0.000 0.918 151 R CA 0.344 56.424 56.100 -0.033 0.000 0.629 151 R CB -1.813 28.459 30.300 -0.048 0.000 1.087 151 R HN 0.446 nan 8.270 nan 0.000 0.462 152 P HA 0.075 nan 4.420 nan 0.000 0.276 152 P C 0.162 177.472 177.300 0.017 0.000 1.244 152 P CA -0.291 62.818 63.100 0.015 0.000 0.801 152 P CB 0.660 32.386 31.700 0.044 0.000 1.006 153 D N 0.534 120.949 120.400 0.025 0.000 2.194 153 D HA -0.008 4.607 4.640 -0.041 0.000 0.204 153 D C 0.532 176.839 176.300 0.012 0.000 0.964 153 D CA 1.242 55.254 54.000 0.019 0.000 0.846 153 D CB 0.485 41.300 40.800 0.025 0.000 0.962 153 D HN 0.382 nan 8.370 nan 0.000 0.490 154 R N -0.057 120.463 120.500 0.033 0.000 2.725 154 R HA 0.567 4.883 4.340 -0.041 0.000 0.277 154 R C -1.292 174.985 176.300 -0.039 0.000 0.987 154 R CA -0.621 55.444 56.100 -0.060 0.000 0.901 154 R CB 3.273 33.506 30.300 -0.111 0.000 1.207 154 R HN -0.173 nan 8.270 nan 0.000 0.463 155 V N 3.269 123.069 119.914 -0.191 0.000 2.656 155 V HA 0.623 4.718 4.120 -0.041 0.000 0.307 155 V C -1.632 174.261 176.094 -0.335 0.000 1.051 155 V CA -0.643 61.598 62.300 -0.099 0.000 0.893 155 V CB 1.611 33.456 31.823 0.037 0.000 0.999 155 V HN 0.574 nan 8.190 nan 0.000 0.426 156 F N 6.495 126.298 119.950 -0.246 0.000 2.482 156 F HA 0.749 5.291 4.527 0.025 0.000 0.331 156 F C -0.463 175.069 175.800 -0.446 0.000 1.115 156 F CA -0.580 57.306 58.000 -0.189 0.000 0.955 156 F CB 1.749 40.686 39.000 -0.105 0.000 1.136 156 F HN 0.334 nan 8.300 nan 0.000 0.452 157 F N 0.516 120.568 119.950 0.171 0.000 2.576 157 F HA 0.668 5.159 4.527 -0.060 0.000 0.313 157 F C 0.535 176.413 175.800 0.130 0.000 1.078 157 F CA -1.308 56.773 58.000 0.135 0.000 0.921 157 F CB 1.914 40.957 39.000 0.072 0.000 1.232 157 F HN 0.531 nan 8.300 nan 0.000 0.459 158 G N 0.765 109.758 108.800 0.321 0.000 2.444 158 G HA2 0.275 4.210 3.960 -0.041 0.000 0.268 158 G HA3 0.275 4.210 3.960 -0.041 0.000 0.268 158 G C 0.297 175.329 174.900 0.220 0.000 1.203 158 G CA -0.348 44.886 45.100 0.224 0.000 0.835 158 G HN 0.823 nan 8.290 nan 0.000 0.543 159 E N 0.328 120.646 120.200 0.198 0.000 2.427 159 E HA -0.089 4.236 4.350 -0.041 0.000 0.196 159 E C 2.147 178.891 176.600 0.240 0.000 1.028 159 E CA 0.046 56.591 56.400 0.242 0.000 0.864 159 E CB 0.197 30.038 29.700 0.234 0.000 0.813 159 E HN 0.505 nan 8.360 nan 0.000 0.514 160 K N 1.481 121.989 120.400 0.180 0.000 2.044 160 K HA -0.153 4.143 4.320 -0.041 0.000 0.210 160 K C 0.144 176.859 176.600 0.191 0.000 1.049 160 K CA 1.127 57.508 56.287 0.156 0.000 0.927 160 K CB -0.019 32.554 32.500 0.123 0.000 0.713 160 K HN 0.072 nan 8.250 nan 0.000 0.443 161 D N 0.751 121.275 120.400 0.206 0.000 2.631 161 D HA -0.027 4.588 4.640 -0.041 0.000 0.227 161 D C 0.428 176.846 176.300 0.197 0.000 1.146 161 D CA -0.099 54.031 54.000 0.217 0.000 1.009 161 D CB 0.182 41.117 40.800 0.224 0.000 1.057 161 D HN 0.195 nan 8.370 nan 0.000 0.509 162 Y N 1.910 122.263 120.300 0.089 0.000 2.200 162 Y HA -0.233 4.292 4.550 -0.041 0.000 0.290 162 Y C 2.500 178.394 175.900 -0.010 0.000 1.137 162 Y CA 1.728 59.854 58.100 0.042 0.000 1.163 162 Y CB 0.248 38.733 38.460 0.042 0.000 0.988 162 Y HN 0.211 nan 8.280 nan 0.000 0.518 163 Q N 0.052 119.899 119.800 0.078 0.000 2.124 163 Q HA -0.314 4.001 4.340 -0.041 0.000 0.202 163 Q C 2.392 178.199 176.000 -0.321 0.000 0.977 163 Q CA 2.014 57.740 55.803 -0.127 0.000 0.850 163 Q CB -0.263 28.451 28.738 -0.041 0.000 0.901 163 Q HN 0.700 nan 8.270 nan 0.000 0.429 164 Q N -0.013 119.722 119.800 -0.108 0.000 2.084 164 Q HA -0.211 4.105 4.340 -0.041 0.000 0.202 164 Q C 2.155 177.973 176.000 -0.303 0.000 0.978 164 Q CA 1.495 57.233 55.803 -0.108 0.000 0.844 164 Q CB -0.176 28.662 28.738 0.166 0.000 0.898 164 Q HN 0.461 nan 8.270 nan 0.000 0.426 165 L N 0.189 121.234 121.223 -0.296 0.000 2.046 165 L HA -0.142 4.174 4.340 -0.041 0.000 0.208 165 L C 2.164 178.792 176.870 -0.403 0.000 1.077 165 L CA 1.509 56.130 54.840 -0.364 0.000 0.747 165 L CB -0.639 41.259 42.059 -0.268 0.000 0.896 165 L HN 0.121 nan 8.230 nan 0.000 0.432 166 V N -0.289 119.338 119.914 -0.477 0.000 2.343 166 V HA -0.302 3.793 4.120 -0.041 0.000 0.247 166 V C 2.598 178.488 176.094 -0.339 0.000 1.051 166 V CA 2.061 64.115 62.300 -0.411 0.000 1.036 166 V CB -0.572 31.000 31.823 -0.418 0.000 0.654 166 V HN 0.457 nan 8.190 nan 0.000 0.451 167 L N -0.804 120.188 121.223 -0.386 0.000 2.083 167 L HA -0.163 4.153 4.340 -0.041 0.000 0.209 167 L C 2.300 178.985 176.870 -0.308 0.000 1.083 167 L CA 1.534 56.157 54.840 -0.362 0.000 0.752 167 L CB -0.440 41.336 42.059 -0.471 0.000 0.899 167 L HN 0.273 nan 8.230 nan 0.000 0.433 168 I N -0.721 119.645 120.570 -0.341 0.000 2.315 168 I HA -0.263 3.882 4.170 -0.041 0.000 0.248 168 I C 2.683 178.664 176.117 -0.227 0.000 1.117 168 I CA 1.119 62.230 61.300 -0.316 0.000 1.404 168 I CB -0.289 37.392 38.000 -0.531 0.000 1.071 168 I HN 0.172 nan 8.210 nan 0.000 0.419 169 R N 0.406 120.772 120.500 -0.224 0.000 2.096 169 R HA -0.188 4.127 4.340 -0.041 0.000 0.235 169 R C 2.294 178.495 176.300 -0.165 0.000 1.127 169 R CA 1.328 57.330 56.100 -0.164 0.000 0.968 169 R CB -0.344 29.860 30.300 -0.160 0.000 0.861 169 R HN 0.518 nan 8.270 nan 0.000 0.440 170 Q N 0.494 120.173 119.800 -0.201 0.000 2.050 170 Q HA -0.178 4.137 4.340 -0.041 0.000 0.202 170 Q C 2.251 178.097 176.000 -0.257 0.000 0.980 170 Q CA 1.283 56.961 55.803 -0.208 0.000 0.840 170 Q CB -0.242 28.363 28.738 -0.221 0.000 0.898 170 Q HN 0.195 nan 8.270 nan 0.000 0.424 171 L N 0.426 121.477 121.223 -0.288 0.000 2.013 171 L HA -0.206 4.109 4.340 -0.041 0.000 0.212 171 L C 2.169 178.889 176.870 -0.249 0.000 1.073 171 L CA 1.584 56.202 54.840 -0.370 0.000 0.753 171 L CB -0.521 41.394 42.059 -0.239 0.000 0.890 171 L HN -0.006 nan 8.230 nan 0.000 0.432 172 V N -0.003 119.833 119.914 -0.130 0.000 2.295 172 V HA -0.288 3.807 4.120 -0.041 0.000 0.246 172 V C 2.783 178.854 176.094 -0.039 0.000 1.049 172 V CA 1.716 63.988 62.300 -0.046 0.000 1.024 172 V CB -1.293 30.510 31.823 -0.033 0.000 0.648 172 V HN 0.649 nan 8.190 nan 0.000 0.447 173 A N -0.039 122.735 122.820 -0.076 0.000 1.877 173 A HA -0.237 4.059 4.320 -0.041 0.000 0.216 173 A C 1.975 179.535 177.584 -0.041 0.000 1.186 173 A CA 2.051 54.056 52.037 -0.055 0.000 0.620 173 A CB -0.638 18.320 19.000 -0.071 0.000 0.822 173 A HN 0.541 nan 8.150 nan 0.000 0.443 174 D N -1.090 119.244 120.400 -0.111 0.000 2.183 174 D HA -0.040 4.575 4.640 -0.041 0.000 0.203 174 D C 0.736 177.109 176.300 0.122 0.000 0.969 174 D CA 0.883 54.827 54.000 -0.094 0.000 0.842 174 D CB -0.217 40.415 40.800 -0.280 0.000 0.957 174 D HN 0.420 nan 8.370 nan 0.000 0.484 175 F N 0.175 120.113 119.950 -0.019 0.000 2.641 175 F HA 0.173 4.676 4.527 -0.040 0.000 0.302 175 F C 0.197 175.990 175.800 -0.012 0.000 1.098 175 F CA -0.897 57.095 58.000 -0.013 0.000 1.318 175 F CB -1.156 37.838 39.000 -0.009 0.000 1.035 175 F HN -0.173 nan 8.300 nan 0.000 0.551 176 N N 0.270 119.060 118.700 0.150 0.000 2.735 176 N HA -0.229 4.486 4.740 -0.041 0.000 0.248 176 N C -0.646 174.905 175.510 0.069 0.000 1.083 176 N CA 0.226 53.323 53.050 0.079 0.000 0.703 176 N CB -1.752 36.772 38.487 0.060 0.000 1.005 176 N HN 0.216 nan 8.380 nan 0.000 0.550 177 L N -0.167 121.106 121.223 0.082 0.000 2.453 177 L HA 0.137 4.453 4.340 -0.041 0.000 0.272 177 L C 0.890 177.780 176.870 0.033 0.000 1.182 177 L CA 0.028 54.907 54.840 0.064 0.000 0.858 177 L CB 0.358 42.465 42.059 0.081 0.000 1.120 177 L HN 0.095 nan 8.230 nan 0.000 0.474 178 D N 3.286 123.700 120.400 0.024 0.000 2.741 178 D HA 0.303 4.918 4.640 -0.041 0.000 0.233 178 D C -0.949 175.356 176.300 0.008 0.000 1.160 178 D CA 0.169 54.175 54.000 0.011 0.000 1.003 178 D CB 0.408 41.211 40.800 0.005 0.000 1.064 178 D HN 0.174 nan 8.370 nan 0.000 0.503 179 V N 0.940 120.859 119.914 0.008 0.000 3.012 179 V HA 0.748 4.843 4.120 -0.041 0.000 0.307 179 V C -1.210 174.875 176.094 -0.015 0.000 1.166 179 V CA -0.821 61.480 62.300 0.002 0.000 0.974 179 V CB 2.009 33.843 31.823 0.019 0.000 1.040 179 V HN 0.340 nan 8.190 nan 0.000 0.428 180 A N 5.256 128.052 122.820 -0.039 0.000 2.301 180 A HA 0.733 5.028 4.320 -0.041 0.000 0.298 180 A C -0.537 176.982 177.584 -0.108 0.000 1.185 180 A CA -0.365 51.632 52.037 -0.067 0.000 0.830 180 A CB 0.981 19.935 19.000 -0.077 0.000 1.112 180 A HN 1.089 nan 8.150 nan 0.000 0.508 181 V N 3.749 123.614 119.914 -0.082 0.000 2.406 181 V HA 0.301 4.396 4.120 -0.041 0.000 0.272 181 V C -0.098 175.918 176.094 -0.129 0.000 1.043 181 V CA -0.298 61.962 62.300 -0.068 0.000 0.915 181 V CB 1.164 32.982 31.823 -0.008 0.000 0.988 181 V HN 0.578 nan 8.190 nan 0.000 0.466 182 V N 4.482 124.249 119.914 -0.246 0.000 2.357 182 V HA 0.615 4.711 4.120 -0.041 0.000 0.284 182 V C 0.749 176.817 176.094 -0.043 0.000 1.018 182 V CA -0.404 61.748 62.300 -0.247 0.000 0.841 182 V CB 1.578 33.024 31.823 -0.628 0.000 0.991 182 V HN 0.940 nan 8.190 nan 0.000 0.437 183 G N 3.775 112.599 108.800 0.040 0.000 2.338 183 G HA2 0.552 4.487 3.960 -0.041 0.000 0.298 183 G HA3 0.552 4.487 3.960 -0.041 0.000 0.298 183 G C -0.766 174.217 174.900 0.137 0.000 1.140 183 G CA -0.286 44.883 45.100 0.114 0.000 0.860 183 G HN 0.535 nan 8.290 nan 0.000 0.470 184 V N 4.631 124.649 119.914 0.174 0.000 2.459 184 V HA 0.328 4.424 4.120 -0.041 0.000 0.295 184 V C -1.987 174.189 176.094 0.137 0.000 1.029 184 V CA -1.655 60.743 62.300 0.163 0.000 0.874 184 V CB 2.166 34.103 31.823 0.189 0.000 0.985 184 V HN 0.589 nan 8.190 nan 0.000 0.438 185 P HA 0.093 nan 4.420 nan 0.000 0.267 185 P C 0.039 177.393 177.300 0.089 0.000 1.200 185 P CA 0.085 63.242 63.100 0.096 0.000 0.772 185 P CB 0.181 31.926 31.700 0.074 0.000 0.855 186 T N 1.777 116.380 114.554 0.083 0.000 2.928 186 T HA 0.119 4.445 4.350 -0.041 0.000 0.305 186 T C 0.338 175.068 174.700 0.051 0.000 1.035 186 T CA -0.101 62.041 62.100 0.070 0.000 1.145 186 T CB -0.020 68.884 68.868 0.059 0.000 0.963 186 T HN 0.044 nan 8.240 nan 0.000 0.545 187 V N 5.282 125.224 119.914 0.046 0.000 2.509 187 V HA 0.429 4.524 4.120 -0.041 0.000 0.284 187 V C 0.538 176.636 176.094 0.005 0.000 1.047 187 V CA -0.509 61.810 62.300 0.033 0.000 0.952 187 V CB 1.128 32.980 31.823 0.048 0.000 0.988 187 V HN 0.734 nan 8.190 nan 0.000 0.469 188 R N 2.402 122.903 120.500 0.002 0.000 2.740 188 R HA 0.483 4.798 4.340 -0.041 0.000 0.282 188 R C -0.600 175.690 176.300 -0.016 0.000 0.969 188 R CA -0.949 55.144 56.100 -0.013 0.000 0.918 188 R CB 1.913 32.211 30.300 -0.003 0.000 1.175 188 R HN 0.633 nan 8.270 nan 0.000 0.464 189 E N 0.757 120.939 120.200 -0.029 0.000 2.428 189 E HA -0.018 4.308 4.350 -0.041 0.000 0.257 189 E C 0.915 177.507 176.600 -0.014 0.000 1.197 189 E CA 0.239 56.624 56.400 -0.024 0.000 0.974 189 E CB 0.547 30.228 29.700 -0.033 0.000 0.976 189 E HN 0.768 nan 8.360 nan 0.000 0.463 190 A N 1.663 124.477 122.820 -0.011 0.000 1.978 190 A HA -0.218 4.078 4.320 -0.041 0.000 0.220 190 A C 1.387 178.966 177.584 -0.007 0.000 1.170 190 A CA 2.097 54.130 52.037 -0.007 0.000 0.636 190 A CB -0.429 18.567 19.000 -0.006 0.000 0.810 190 A HN 0.607 nan 8.150 nan 0.000 0.448 191 D N -2.666 117.727 120.400 -0.011 0.000 2.340 191 D HA 0.276 4.891 4.640 -0.041 0.000 0.220 191 D C 1.174 177.468 176.300 -0.009 0.000 1.039 191 D CA 1.142 55.136 54.000 -0.011 0.000 0.866 191 D CB -0.297 40.496 40.800 -0.012 0.000 0.913 191 D HN 0.776 nan 8.370 nan 0.000 0.523 192 G N -0.012 108.783 108.800 -0.009 0.000 2.253 192 G HA2 -0.229 3.706 3.960 -0.041 0.000 0.209 192 G HA3 -0.229 3.706 3.960 -0.041 0.000 0.209 192 G C -0.031 174.862 174.900 -0.012 0.000 0.997 192 G CA -0.082 45.014 45.100 -0.006 0.000 0.640 192 G HN 0.421 nan 8.290 nan 0.000 0.496 193 L N 2.520 123.731 121.223 -0.020 0.000 2.559 193 L HA 0.630 4.945 4.340 -0.041 0.000 0.274 193 L C 1.054 177.901 176.870 -0.038 0.000 1.205 193 L CA 0.411 55.234 54.840 -0.029 0.000 0.907 193 L CB 0.275 42.312 42.059 -0.036 0.000 1.153 193 L HN 0.972 nan 8.230 nan 0.000 0.490 194 A N 7.221 130.021 122.820 -0.034 0.000 2.488 194 A HA 0.311 4.606 4.320 -0.041 0.000 0.249 194 A C 0.408 177.936 177.584 -0.093 0.000 1.083 194 A CA -0.527 51.486 52.037 -0.040 0.000 0.768 194 A CB -0.141 18.851 19.000 -0.014 0.000 1.017 194 A HN 0.758 nan 8.150 nan 0.000 0.496 195 M N 1.975 121.489 119.600 -0.142 0.000 2.251 195 M HA 0.229 4.684 4.480 -0.041 0.000 0.343 195 M C 0.532 176.583 176.300 -0.415 0.000 1.245 195 M CA 0.868 55.957 55.300 -0.352 0.000 1.061 195 M CB 0.069 32.409 32.600 -0.434 0.000 1.723 195 M HN 0.816 nan 8.290 nan 0.000 0.449 196 S N 0.676 116.081 115.700 -0.491 0.000 2.543 196 S HA 0.324 4.770 4.470 -0.041 0.000 0.274 196 S C 0.642 175.187 174.600 -0.091 0.000 1.149 196 S CA -0.159 57.935 58.200 -0.177 0.000 0.866 196 S CB 1.184 64.362 63.200 -0.036 0.000 1.111 196 S HN 0.767 nan 8.310 nan 0.000 0.457 197 S N 3.077 118.873 115.700 0.161 0.000 2.507 197 S HA -0.001 4.444 4.470 -0.041 0.000 0.235 197 S C 1.315 175.860 174.600 -0.091 0.000 0.988 197 S CA 0.466 58.717 58.200 0.085 0.000 0.944 197 S CB -0.352 62.907 63.200 0.099 0.000 0.762 197 S HN 0.713 nan 8.310 nan 0.000 0.526 198 R N 0.830 121.320 120.500 -0.017 0.000 2.297 198 R HA 0.251 4.566 4.340 -0.041 0.000 0.197 198 R C 1.151 177.416 176.300 -0.059 0.000 0.943 198 R CA 0.251 56.369 56.100 0.031 0.000 1.038 198 R CB -0.183 30.209 30.300 0.154 0.000 0.957 198 R HN 0.351 nan 8.270 nan 0.000 0.484 199 N N 1.610 120.243 118.700 -0.111 0.000 2.364 199 N HA -0.168 4.548 4.740 -0.041 0.000 0.183 199 N C 1.533 176.949 175.510 -0.158 0.000 1.022 199 N CA 1.008 53.994 53.050 -0.106 0.000 0.883 199 N CB -0.139 38.281 38.487 -0.113 0.000 0.965 199 N HN 0.383 nan 8.380 nan 0.000 0.438 200 R N -0.399 119.916 120.500 -0.308 0.000 2.241 200 R HA -0.084 4.231 4.340 -0.041 0.000 0.224 200 R C 0.491 176.577 176.300 -0.356 0.000 1.101 200 R CA 1.037 56.913 56.100 -0.374 0.000 0.995 200 R CB -0.515 29.472 30.300 -0.521 0.000 0.870 200 R HN 0.236 nan 8.270 nan 0.000 0.463 201 Y N 1.191 121.474 120.300 -0.028 0.000 2.461 201 Y HA 0.331 4.857 4.550 -0.041 0.000 0.277 201 Y C 0.358 176.246 175.900 -0.020 0.000 1.182 201 Y CA -0.655 57.430 58.100 -0.024 0.000 1.276 201 Y CB 0.192 38.637 38.460 -0.024 0.000 1.087 201 Y HN -0.084 nan 8.280 nan 0.000 0.519 202 L N 2.238 123.500 121.223 0.064 0.000 2.265 202 L HA 0.226 4.542 4.340 -0.041 0.000 0.288 202 L C 0.096 176.978 176.870 0.020 0.000 1.058 202 L CA -0.869 53.992 54.840 0.035 0.000 0.809 202 L CB 0.430 42.492 42.059 0.006 0.000 1.179 202 L HN 0.169 nan 8.230 nan 0.000 0.429 203 D N 3.655 124.069 120.400 0.024 0.000 2.384 203 D HA 0.133 4.749 4.640 -0.041 0.000 0.244 203 D C -1.962 174.340 176.300 0.003 0.000 1.251 203 D CA -1.821 52.188 54.000 0.014 0.000 0.961 203 D CB 0.315 41.125 40.800 0.016 0.000 1.116 203 D HN 0.132 nan 8.370 nan 0.000 0.484 204 P HA -0.156 nan 4.420 nan 0.000 0.216 204 P C 1.179 178.476 177.300 -0.004 0.000 1.150 204 P CA 2.563 65.661 63.100 -0.004 0.000 0.843 204 P CB -0.078 31.619 31.700 -0.004 0.000 0.787 205 A N -0.480 122.339 122.820 -0.002 0.000 1.873 205 A HA -0.252 4.044 4.320 -0.041 0.000 0.215 205 A C 2.233 179.815 177.584 -0.003 0.000 1.186 205 A CA 1.609 53.645 52.037 -0.002 0.000 0.616 205 A CB -1.297 17.703 19.000 -0.001 0.000 0.823 205 A HN 0.190 nan 8.150 nan 0.000 0.442 206 Q N -1.167 118.633 119.800 -0.000 0.000 2.124 206 Q HA -0.194 4.121 4.340 -0.041 0.000 0.202 206 Q C 2.313 178.310 176.000 -0.004 0.000 0.977 206 Q CA 1.571 57.374 55.803 0.000 0.000 0.850 206 Q CB -0.182 28.561 28.738 0.008 0.000 0.901 206 Q HN 0.550 nan 8.270 nan 0.000 0.429 207 R N 1.167 121.663 120.500 -0.006 0.000 2.081 207 R HA -0.124 4.192 4.340 -0.041 0.000 0.235 207 R C 1.942 178.235 176.300 -0.013 0.000 1.131 207 R CA 1.792 57.885 56.100 -0.013 0.000 0.960 207 R CB -0.800 29.491 30.300 -0.016 0.000 0.856 207 R HN 0.246 nan 8.270 nan 0.000 0.436 208 A N 0.199 123.012 122.820 -0.010 0.000 1.877 208 A HA -0.010 4.285 4.320 -0.041 0.000 0.216 208 A C 2.388 179.966 177.584 -0.010 0.000 1.186 208 A CA 1.829 53.860 52.037 -0.010 0.000 0.620 208 A CB -1.105 17.890 19.000 -0.008 0.000 0.822 208 A HN 0.495 nan 8.150 nan 0.000 0.443 209 A N -0.261 122.553 122.820 -0.009 0.000 1.969 209 A HA 0.224 4.520 4.320 -0.041 0.000 0.218 209 A C 2.392 179.969 177.584 -0.012 0.000 1.169 209 A CA 1.749 53.780 52.037 -0.010 0.000 0.635 209 A CB -0.870 18.125 19.000 -0.008 0.000 0.810 209 A HN 1.092 nan 8.150 nan 0.000 0.445 210 A N -0.616 122.196 122.820 -0.013 0.000 2.125 210 A HA 0.015 4.311 4.320 -0.041 0.000 0.219 210 A C 2.122 179.696 177.584 -0.017 0.000 1.156 210 A CA 1.403 53.431 52.037 -0.016 0.000 0.671 210 A CB -0.885 18.105 19.000 -0.016 0.000 0.794 210 A HN 0.713 nan 8.150 nan 0.000 0.459 211 V N -0.233 119.672 119.914 -0.015 0.000 2.688 211 V HA -0.207 3.889 4.120 -0.041 0.000 0.256 211 V C 2.639 178.725 176.094 -0.012 0.000 1.084 211 V CA 1.940 64.232 62.300 -0.014 0.000 1.103 211 V CB -0.724 31.092 31.823 -0.013 0.000 0.688 211 V HN 0.619 nan 8.190 nan 0.000 0.480 212 A N -0.489 122.323 122.820 -0.013 0.000 2.024 212 A HA -0.156 4.140 4.320 -0.041 0.000 0.220 212 A C 2.011 179.588 177.584 -0.012 0.000 1.164 212 A CA 1.962 53.992 52.037 -0.012 0.000 0.643 212 A CB -0.468 18.525 19.000 -0.012 0.000 0.806 212 A HN 0.531 nan 8.150 nan 0.000 0.451 213 L N 0.429 121.642 121.223 -0.016 0.000 2.005 213 L HA -0.161 4.155 4.340 -0.041 0.000 0.207 213 L C 3.054 179.917 176.870 -0.010 0.000 1.072 213 L CA 2.390 57.219 54.840 -0.018 0.000 0.744 213 L CB -0.712 41.332 42.059 -0.025 0.000 0.895 213 L HN 0.552 nan 8.230 nan 0.000 0.433 214 S N -0.873 114.822 115.700 -0.008 0.000 2.387 214 S HA -0.084 4.361 4.470 -0.041 0.000 0.226 214 S C 2.148 176.751 174.600 0.005 0.000 1.026 214 S CA 0.656 58.855 58.200 -0.001 0.000 0.972 214 S CB -0.747 62.452 63.200 -0.002 0.000 0.814 214 S HN 0.300 nan 8.310 nan 0.000 0.477 215 A N 2.278 125.098 122.820 0.001 0.000 1.902 215 A HA 0.250 4.546 4.320 -0.041 0.000 0.217 215 A C 2.537 180.127 177.584 0.009 0.000 1.181 215 A CA 1.825 53.865 52.037 0.004 0.000 0.623 215 A CB -1.487 17.511 19.000 -0.003 0.000 0.818 215 A HN 0.845 nan 8.150 nan 0.000 0.443 216 A N -0.260 122.562 122.820 0.005 0.000 1.902 216 A HA -0.023 4.272 4.320 -0.041 0.000 0.217 216 A C 2.181 179.774 177.584 0.014 0.000 1.181 216 A CA 1.486 53.527 52.037 0.007 0.000 0.623 216 A CB -0.595 18.405 19.000 -0.000 0.000 0.818 216 A HN 0.473 nan 8.150 nan 0.000 0.443 217 L N -0.136 121.093 121.223 0.011 0.000 2.027 217 L HA -0.165 4.151 4.340 -0.041 0.000 0.206 217 L C 3.055 179.942 176.870 0.028 0.000 1.074 217 L CA 1.888 56.734 54.840 0.010 0.000 0.745 217 L CB -1.030 41.029 42.059 0.000 0.000 0.898 217 L HN 0.660 nan 8.230 nan 0.000 0.433 218 T N -2.522 112.062 114.554 0.050 0.000 2.821 218 T HA -0.081 4.244 4.350 -0.041 0.000 0.267 218 T C 1.979 176.785 174.700 0.176 0.000 1.046 218 T CA 0.852 63.020 62.100 0.114 0.000 1.139 218 T CB -0.351 68.580 68.868 0.104 0.000 0.871 218 T HN 0.286 nan 8.240 nan 0.000 0.454 219 A N 2.217 125.092 122.820 0.092 0.000 1.883 219 A HA 0.217 4.512 4.320 -0.041 0.000 0.217 219 A C 2.880 180.517 177.584 0.088 0.000 1.186 219 A CA 2.239 54.324 52.037 0.080 0.000 0.624 219 A CB -1.540 17.481 19.000 0.035 0.000 0.822 219 A HN 0.800 nan 8.150 nan 0.000 0.444 220 A N -0.237 122.615 122.820 0.052 0.000 1.908 220 A HA 0.119 4.415 4.320 -0.041 0.000 0.218 220 A C 2.513 180.105 177.584 0.013 0.000 1.181 220 A CA 2.271 54.324 52.037 0.027 0.000 0.627 220 A CB -1.068 17.939 19.000 0.010 0.000 0.818 220 A HN 1.164 nan 8.150 nan 0.000 0.445 221 A N -1.353 121.466 122.820 -0.001 0.000 1.972 221 A HA -0.190 4.105 4.320 -0.041 0.000 0.219 221 A C 2.024 179.496 177.584 -0.186 0.000 1.169 221 A CA 1.579 53.553 52.037 -0.105 0.000 0.635 221 A CB -0.821 18.086 19.000 -0.156 0.000 0.810 221 A HN 0.717 nan 8.150 nan 0.000 0.446 222 H N -1.178 117.887 119.070 -0.008 0.000 2.448 222 H HA 0.168 4.700 4.556 -0.040 0.000 0.292 222 H C 2.442 177.767 175.328 -0.005 0.000 1.035 222 H CA 0.958 57.003 56.048 -0.006 0.000 1.349 222 H CB -0.123 29.636 29.762 -0.005 0.000 1.425 222 H HN 0.538 nan 8.280 nan 0.000 0.539 223 A N 1.306 124.185 122.820 0.098 0.000 2.067 223 A HA 0.000 4.296 4.320 -0.041 0.000 0.219 223 A C 2.503 180.100 177.584 0.022 0.000 1.158 223 A CA 1.065 53.133 52.037 0.051 0.000 0.661 223 A CB -0.474 18.549 19.000 0.038 0.000 0.801 223 A HN 0.390 nan 8.150 nan 0.000 0.452 224 A N -0.019 122.803 122.820 0.002 0.000 2.172 224 A HA -0.007 4.289 4.320 -0.041 0.000 0.216 224 A C 2.229 179.806 177.584 -0.012 0.000 1.154 224 A CA 1.911 53.939 52.037 -0.014 0.000 0.701 224 A CB -1.208 17.771 19.000 -0.034 0.000 0.789 224 A HN 0.738 nan 8.150 nan 0.000 0.465 225 T N -2.540 112.011 114.554 -0.005 0.000 2.881 225 T HA 0.045 4.370 4.350 -0.041 0.000 0.270 225 T C 1.579 176.280 174.700 0.002 0.000 1.068 225 T CA 1.338 63.437 62.100 -0.001 0.000 1.131 225 T CB -0.353 68.520 68.868 0.009 0.000 0.871 225 T HN 0.563 nan 8.240 nan 0.000 0.479 226 A N 0.909 123.733 122.820 0.005 0.000 2.251 226 A HA 0.645 4.940 4.320 -0.041 0.000 0.209 226 A C 1.301 178.886 177.584 0.002 0.000 1.187 226 A CA 0.316 52.356 52.037 0.005 0.000 0.823 226 A CB -0.833 18.172 19.000 0.009 0.000 0.846 226 A HN 1.370 nan 8.150 nan 0.000 0.486 227 G N -2.695 106.104 108.800 -0.001 0.000 2.525 227 G HA2 0.300 4.235 3.960 -0.041 0.000 0.685 227 G HA3 0.300 4.235 3.960 -0.041 0.000 0.685 227 G C 0.729 175.627 174.900 -0.003 0.000 1.290 227 G CA -0.213 44.886 45.100 -0.003 0.000 0.915 227 G HN 1.174 nan 8.290 nan 0.000 0.548 228 A N -0.841 121.977 122.820 -0.004 0.000 1.898 228 A HA 0.043 4.339 4.320 -0.041 0.000 0.216 228 A C 2.304 179.888 177.584 -0.000 0.000 1.181 228 A CA 2.709 54.743 52.037 -0.004 0.000 0.620 228 A CB -0.519 18.479 19.000 -0.004 0.000 0.819 228 A HN 1.289 nan 8.150 nan 0.000 0.442 229 Q N -0.131 119.670 119.800 0.001 0.000 2.084 229 Q HA -0.038 4.277 4.340 -0.041 0.000 0.202 229 Q C 2.071 178.074 176.000 0.005 0.000 0.978 229 Q CA 2.141 57.946 55.803 0.003 0.000 0.844 229 Q CB -0.579 28.161 28.738 0.003 0.000 0.898 229 Q HN 0.555 nan 8.270 nan 0.000 0.426 230 A N 0.361 123.184 122.820 0.005 0.000 1.883 230 A HA -0.120 4.175 4.320 -0.041 0.000 0.217 230 A C 2.303 179.892 177.584 0.009 0.000 1.186 230 A CA 2.049 54.090 52.037 0.007 0.000 0.624 230 A CB -1.321 17.684 19.000 0.008 0.000 0.822 230 A HN 0.536 nan 8.150 nan 0.000 0.444 231 A N -0.306 122.518 122.820 0.006 0.000 1.865 231 A HA -0.087 4.209 4.320 -0.041 0.000 0.217 231 A C 2.209 179.798 177.584 0.008 0.000 1.191 231 A CA 1.620 53.661 52.037 0.006 0.000 0.623 231 A CB -0.715 18.284 19.000 -0.002 0.000 0.826 231 A HN 0.475 nan 8.150 nan 0.000 0.444 232 L N -0.582 120.645 121.223 0.007 0.000 2.046 232 L HA -0.200 4.115 4.340 -0.041 0.000 0.208 232 L C 2.060 178.936 176.870 0.011 0.000 1.077 232 L CA 1.511 56.357 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 0.316 nan 8.230 nan 0.000 0.432 233 D N -0.097 120.309 120.400 0.009 0.000 2.178 233 D HA -0.108 4.507 4.640 -0.041 0.000 0.202 233 D C 2.217 178.522 176.300 0.009 0.000 0.974 233 D CA 1.296 55.301 54.000 0.009 0.000 0.841 233 D CB -0.027 40.778 40.800 0.008 0.000 0.953 233 D HN 0.297 nan 8.370 nan 0.000 0.478 234 A N 1.096 123.922 122.820 0.011 0.000 1.877 234 A HA -0.051 4.245 4.320 -0.041 0.000 0.216 234 A C 2.316 179.907 177.584 0.011 0.000 1.186 234 A CA 2.209 54.253 52.037 0.012 0.000 0.620 234 A CB -0.799 18.212 19.000 0.019 0.000 0.822 234 A HN 0.228 nan 8.150 nan 0.000 0.443 235 A N -0.260 122.567 122.820 0.012 0.000 1.902 235 A HA -0.168 4.127 4.320 -0.041 0.000 0.217 235 A C 2.187 179.775 177.584 0.006 0.000 1.181 235 A CA 2.202 54.245 52.037 0.009 0.000 0.623 235 A CB -0.461 18.545 19.000 0.010 0.000 0.818 235 A HN 0.469 nan 8.150 nan 0.000 0.443 236 R N 0.212 120.717 120.500 0.007 0.000 2.096 236 R HA -0.042 4.274 4.340 -0.041 0.000 0.235 236 R C 2.113 178.415 176.300 0.003 0.000 1.127 236 R CA 1.936 58.040 56.100 0.006 0.000 0.968 236 R CB -0.850 29.455 30.300 0.008 0.000 0.861 236 R HN 0.400 nan 8.270 nan 0.000 0.440 237 A N -0.343 122.479 122.820 0.004 0.000 1.902 237 A HA -0.091 4.205 4.320 -0.041 0.000 0.217 237 A C 2.315 179.899 177.584 0.000 0.000 1.181 237 A CA 1.764 53.803 52.037 0.002 0.000 0.623 237 A CB -0.700 18.302 19.000 0.003 0.000 0.818 237 A HN 0.185 nan 8.150 nan 0.000 0.443 238 V N 0.071 119.986 119.914 0.001 0.000 2.295 238 V HA -0.247 3.848 4.120 -0.041 0.000 0.246 238 V C 2.563 178.655 176.094 -0.004 0.000 1.049 238 V CA 1.945 64.244 62.300 -0.002 0.000 1.024 238 V CB -0.810 31.012 31.823 -0.000 0.000 0.648 238 V HN 0.560 nan 8.190 nan 0.000 0.447 239 L N -0.198 121.022 121.223 -0.005 0.000 2.083 239 L HA -0.186 4.129 4.340 -0.041 0.000 0.209 239 L C 2.303 179.168 176.870 -0.007 0.000 1.083 239 L CA 1.493 56.328 54.840 -0.009 0.000 0.752 239 L CB -0.734 41.319 42.059 -0.011 0.000 0.899 239 L HN 0.315 nan 8.230 nan 0.000 0.433 240 D N 0.204 120.602 120.400 -0.004 0.000 2.218 240 D HA -0.120 4.495 4.640 -0.041 0.000 0.204 240 D C 2.063 178.361 176.300 -0.004 0.000 0.976 240 D CA 1.325 55.323 54.000 -0.003 0.000 0.853 240 D CB 0.056 40.855 40.800 -0.001 0.000 0.939 240 D HN 0.316 nan 8.370 nan 0.000 0.481 241 A N -0.071 122.746 122.820 -0.004 0.000 2.238 241 A HA 0.393 4.688 4.320 -0.041 0.000 0.208 241 A C 1.079 178.659 177.584 -0.006 0.000 1.177 241 A CA 0.401 52.435 52.037 -0.004 0.000 0.804 241 A CB 0.012 19.009 19.000 -0.004 0.000 0.823 241 A HN 0.143 nan 8.150 nan 0.000 0.482 242 A N 1.708 124.524 122.820 -0.007 0.000 2.260 242 A HA 0.605 4.900 4.320 -0.041 0.000 0.314 242 A C -2.603 174.976 177.584 -0.008 0.000 1.257 242 A CA -1.766 50.267 52.037 -0.008 0.000 0.871 242 A CB 0.201 19.195 19.000 -0.010 0.000 1.166 242 A HN 0.196 nan 8.150 nan 0.000 0.522 243 P HA 0.240 nan 4.420 nan 0.000 0.270 243 P C 0.784 178.080 177.300 -0.007 0.000 1.242 243 P CA 1.206 64.302 63.100 -0.006 0.000 0.768 243 P CB 0.684 32.381 31.700 -0.005 0.000 0.820 244 G N 2.239 111.035 108.800 -0.007 0.000 2.147 244 G HA2 -0.193 3.743 3.960 -0.041 0.000 0.244 244 G HA3 -0.193 3.743 3.960 -0.041 0.000 0.244 244 G C -0.080 174.814 174.900 -0.010 0.000 1.005 244 G CA -0.228 44.868 45.100 -0.008 0.000 0.713 244 G HN 0.514 nan 8.290 nan 0.000 0.515 245 V N 0.783 120.689 119.914 -0.012 0.000 2.364 245 V HA 0.686 4.782 4.120 -0.041 0.000 0.272 245 V C 0.714 176.797 176.094 -0.020 0.000 1.036 245 V CA -0.000 62.289 62.300 -0.018 0.000 0.880 245 V CB 1.395 33.206 31.823 -0.020 0.000 0.991 245 V HN 1.102 nan 8.190 nan 0.000 0.460 246 A N 5.741 128.547 122.820 -0.023 0.000 2.273 246 A HA 0.663 4.958 4.320 -0.041 0.000 0.320 246 A C -0.322 177.240 177.584 -0.037 0.000 1.358 246 A CA -0.448 51.575 52.037 -0.023 0.000 0.910 246 A CB 0.610 19.599 19.000 -0.018 0.000 1.159 246 A HN 0.627 nan 8.150 nan 0.000 0.526 247 V N 3.254 123.147 119.914 -0.035 0.000 2.521 247 V HA 0.018 4.113 4.120 -0.041 0.000 0.286 247 V C 1.203 177.268 176.094 -0.048 0.000 1.034 247 V CA 0.382 62.649 62.300 -0.054 0.000 1.045 247 V CB 1.048 32.849 31.823 -0.036 0.000 0.974 247 V HN 1.045 nan 8.190 nan 0.000 0.480 248 D N 3.544 123.887 120.400 -0.096 0.000 2.154 248 D HA 0.011 4.626 4.640 -0.041 0.000 0.211 248 D C 0.172 176.490 176.300 0.030 0.000 0.977 248 D CA 1.340 55.307 54.000 -0.054 0.000 0.869 248 D CB 0.291 41.022 40.800 -0.114 0.000 1.022 248 D HN 0.621 nan 8.370 nan 0.000 0.461 249 Y N -1.398 118.909 120.300 0.011 0.000 2.588 249 Y HA 0.630 5.155 4.550 -0.042 0.000 0.343 249 Y C -1.666 174.240 175.900 0.011 0.000 1.065 249 Y CA -1.743 56.364 58.100 0.012 0.000 1.038 249 Y CB 1.086 39.556 38.460 0.017 0.000 1.297 249 Y HN -0.112 nan 8.280 nan 0.000 0.467 250 L N 2.321 123.695 121.223 0.252 0.000 2.491 250 L HA 0.609 4.924 4.340 -0.041 0.000 0.267 250 L C -1.587 175.383 176.870 0.168 0.000 0.971 250 L CA -0.227 54.718 54.840 0.174 0.000 0.857 250 L CB 1.771 43.871 42.059 0.068 0.000 1.226 250 L HN 0.873 nan 8.230 nan 0.000 0.408 251 E N 4.089 124.395 120.200 0.177 0.000 2.292 251 E HA 0.471 4.796 4.350 -0.041 0.000 0.272 251 E C -1.787 174.840 176.600 0.044 0.000 0.881 251 E CA -1.002 55.446 56.400 0.081 0.000 0.754 251 E CB 2.983 32.697 29.700 0.024 0.000 1.201 251 E HN 0.456 nan 8.360 nan 0.000 0.425 252 L N 3.345 124.578 121.223 0.016 0.000 2.298 252 L HA 0.468 4.783 4.340 -0.041 0.000 0.284 252 L C -0.887 175.978 176.870 -0.009 0.000 1.013 252 L CA -0.017 54.822 54.840 -0.001 0.000 0.824 252 L CB 0.641 42.698 42.059 -0.003 0.000 1.221 252 L HN 0.475 nan 8.230 nan 0.000 0.418 253 R N 2.497 122.989 120.500 -0.014 0.000 2.912 253 R HA 0.369 4.685 4.340 -0.041 0.000 0.262 253 R C -1.109 175.187 176.300 -0.006 0.000 1.057 253 R CA -1.149 54.945 56.100 -0.010 0.000 0.981 253 R CB 1.468 31.765 30.300 -0.005 0.000 1.201 253 R HN 0.695 nan 8.270 nan 0.000 0.484 254 D N 0.589 120.988 120.400 -0.001 0.000 2.443 254 D HA -0.066 4.549 4.640 -0.041 0.000 0.234 254 D C 1.461 177.781 176.300 0.033 0.000 1.172 254 D CA 0.105 54.109 54.000 0.006 0.000 0.878 254 D CB 0.713 41.514 40.800 0.002 0.000 1.204 254 D HN 0.501 nan 8.370 nan 0.000 0.453 255 I N 0.013 120.610 120.570 0.045 0.000 2.423 255 I HA 0.035 4.180 4.170 -0.041 0.000 0.254 255 I C 1.790 178.007 176.117 0.166 0.000 1.151 255 I CA 1.362 62.730 61.300 0.114 0.000 1.421 255 I CB -0.446 37.612 38.000 0.098 0.000 1.079 255 I HN 0.367 nan 8.210 nan 0.000 0.431 256 G N 0.632 109.471 108.800 0.066 0.000 2.985 256 G HA2 0.264 4.200 3.960 -0.041 0.000 0.209 256 G HA3 0.264 4.200 3.960 -0.041 0.000 0.209 256 G C 1.102 175.999 174.900 -0.005 0.000 1.165 256 G CA 0.128 45.235 45.100 0.012 0.000 0.776 256 G HN 0.518 nan 8.290 nan 0.000 0.541 257 L N -1.656 119.586 121.223 0.031 0.000 4.625 257 L HA -0.208 4.108 4.340 -0.041 0.000 0.428 257 L C 1.542 178.391 176.870 -0.036 0.000 1.129 257 L CA 0.245 55.087 54.840 0.004 0.000 0.978 257 L CB -1.956 40.103 42.059 0.000 0.000 2.043 257 L HN 0.352 nan 8.230 nan 0.000 0.847 258 G N 0.117 108.895 108.800 -0.037 0.000 2.641 258 G HA2 0.574 4.510 3.960 -0.041 0.000 0.239 258 G HA3 0.574 4.510 3.960 -0.041 0.000 0.239 258 G C -2.018 172.861 174.900 -0.036 0.000 1.402 258 G CA -0.052 45.019 45.100 -0.047 0.000 1.046 258 G HN 0.102 nan 8.290 nan 0.000 0.565 259 P HA 0.186 nan 4.420 nan 0.000 0.220 259 P C -0.515 176.772 177.300 -0.022 0.000 1.778 259 P CA 0.388 63.471 63.100 -0.028 0.000 0.912 259 P CB -0.500 31.184 31.700 -0.028 0.000 1.861 260 M N -0.545 119.043 119.600 -0.020 0.000 2.484 260 M HA 0.651 5.106 4.480 -0.041 0.000 0.289 260 M C -3.086 173.206 176.300 -0.013 0.000 1.206 260 M CA -2.577 52.713 55.300 -0.016 0.000 0.892 260 M CB 2.292 34.883 32.600 -0.015 0.000 1.712 260 M HN -0.305 nan 8.290 nan 0.000 0.462 261 P HA 0.234 nan 4.420 nan 0.000 0.274 261 P C -0.784 176.511 177.300 -0.009 0.000 1.231 261 P CA -0.548 62.546 63.100 -0.010 0.000 0.790 261 P CB 0.790 32.485 31.700 -0.009 0.000 0.951 262 L N 2.672 123.890 121.223 -0.009 0.000 2.513 262 L HA 0.019 4.335 4.340 -0.041 0.000 0.272 262 L C 0.943 177.808 176.870 -0.008 0.000 1.187 262 L CA 0.685 55.519 54.840 -0.009 0.000 0.895 262 L CB -1.019 41.034 42.059 -0.010 0.000 1.147 262 L HN 0.615 nan 8.230 nan 0.000 0.483 263 N N 2.699 121.394 118.700 -0.008 0.000 2.104 263 N HA 0.370 5.086 4.740 -0.041 0.000 0.225 263 N C 1.065 176.569 175.510 -0.010 0.000 1.309 263 N CA -0.043 53.002 53.050 -0.008 0.000 0.944 263 N CB -0.313 38.170 38.487 -0.007 0.000 1.225 263 N HN 0.409 nan 8.380 nan 0.000 0.350 264 G N -1.316 107.479 108.800 -0.010 0.000 2.683 264 G HA2 0.168 4.103 3.960 -0.041 0.000 0.213 264 G HA3 0.168 4.103 3.960 -0.041 0.000 0.213 264 G C -0.359 174.532 174.900 -0.015 0.000 1.142 264 G CA 0.068 45.161 45.100 -0.012 0.000 0.793 264 G HN 0.408 nan 8.290 nan 0.000 0.534 265 S N -0.538 115.154 115.700 -0.013 0.000 2.605 265 S HA 0.699 5.144 4.470 -0.041 0.000 0.308 265 S C 0.026 174.616 174.600 -0.016 0.000 1.113 265 S CA -0.372 57.819 58.200 -0.016 0.000 1.049 265 S CB 1.948 65.144 63.200 -0.008 0.000 1.001 265 S HN 0.494 nan 8.310 nan 0.000 0.480 266 G N 1.376 110.157 108.800 -0.031 0.000 2.798 266 G HA2 0.770 4.706 3.960 -0.041 0.000 0.286 266 G HA3 0.770 4.706 3.960 -0.041 0.000 0.286 266 G C -1.597 173.257 174.900 -0.077 0.000 1.389 266 G CA -0.830 44.247 45.100 -0.038 0.000 0.894 266 G HN 0.491 nan 8.290 nan 0.000 0.488 267 R N -0.837 119.604 120.500 -0.098 0.000 2.575 267 R HA 0.613 4.929 4.340 -0.041 0.000 0.293 267 R C -1.562 174.665 176.300 -0.121 0.000 0.983 267 R CA -0.687 55.295 56.100 -0.196 0.000 0.887 267 R CB 1.616 31.670 30.300 -0.409 0.000 1.184 267 R HN 0.466 nan 8.270 nan 0.000 0.445 268 L N 5.377 126.535 121.223 -0.108 0.000 2.272 268 L HA 0.577 4.892 4.340 -0.041 0.000 0.289 268 L C -1.671 175.183 176.870 -0.025 0.000 1.032 268 L CA -0.282 54.531 54.840 -0.044 0.000 0.810 268 L CB 1.085 43.125 42.059 -0.031 0.000 1.205 268 L HN 0.609 nan 8.230 nan 0.000 0.422 269 L N 5.900 127.154 121.223 0.051 0.000 2.346 269 L HA 0.748 5.064 4.340 -0.041 0.000 0.276 269 L C -0.513 176.472 176.870 0.191 0.000 1.006 269 L CA -0.561 54.361 54.840 0.137 0.000 0.817 269 L CB 1.913 44.111 42.059 0.232 0.000 1.272 269 L HN 0.410 nan 8.230 nan 0.000 0.421 270 V N 1.899 121.861 119.914 0.079 0.000 2.823 270 V HA 0.965 5.060 4.120 -0.041 0.000 0.312 270 V C -1.090 174.822 176.094 -0.305 0.000 1.072 270 V CA -0.270 61.977 62.300 -0.089 0.000 0.937 270 V CB 1.994 33.780 31.823 -0.062 0.000 1.013 270 V HN 0.883 nan 8.190 nan 0.000 0.430 271 A N 4.679 127.102 122.820 -0.661 0.000 2.398 271 A HA 1.038 5.334 4.320 -0.041 0.000 0.301 271 A C -0.582 176.784 177.584 -0.363 0.000 1.041 271 A CA 0.019 51.720 52.037 -0.560 0.000 0.711 271 A CB 1.774 20.235 19.000 -0.898 0.000 1.240 271 A HN 2.115 nan 8.150 nan 0.000 0.420 272 A N 1.989 124.692 122.820 -0.195 0.000 2.572 272 A HA 0.842 5.138 4.320 -0.041 0.000 0.295 272 A C -0.726 176.812 177.584 -0.076 0.000 1.072 272 A CA -0.713 51.251 52.037 -0.122 0.000 0.691 272 A CB 1.307 20.252 19.000 -0.092 0.000 1.291 272 A HN 0.797 nan 8.150 nan 0.000 0.404 273 R N 0.162 120.630 120.500 -0.053 0.000 2.393 273 R HA 0.608 4.923 4.340 -0.041 0.000 0.310 273 R C -1.623 174.664 176.300 -0.022 0.000 0.968 273 R CA -0.548 55.533 56.100 -0.032 0.000 0.867 273 R CB 1.413 31.697 30.300 -0.027 0.000 1.124 273 R HN 0.486 nan 8.270 nan 0.000 0.450 274 L N 3.146 124.363 121.223 -0.011 0.000 2.324 274 L HA 0.357 4.673 4.340 -0.041 0.000 0.274 274 L C 0.969 177.840 176.870 0.001 0.000 1.012 274 L CA 0.271 55.108 54.840 -0.005 0.000 0.859 274 L CB 1.506 43.565 42.059 -0.000 0.000 1.224 274 L HN 0.968 nan 8.230 nan 0.000 0.429 275 G N 2.406 111.204 108.800 -0.003 0.000 2.596 275 G HA2 -0.425 3.510 3.960 -0.041 0.000 0.304 275 G HA3 -0.425 3.510 3.960 -0.041 0.000 0.304 275 G C 0.864 175.758 174.900 -0.010 0.000 1.189 275 G CA 0.720 45.817 45.100 -0.004 0.000 0.986 275 G HN 0.673 nan 8.290 nan 0.000 0.548 276 T N -1.906 112.640 114.554 -0.013 0.000 3.107 276 T HA 0.398 4.724 4.350 -0.041 0.000 0.249 276 T C 1.006 175.693 174.700 -0.021 0.000 1.096 276 T CA 1.508 63.593 62.100 -0.026 0.000 1.012 276 T CB 0.031 68.870 68.868 -0.048 0.000 0.977 276 T HN 0.739 nan 8.240 nan 0.000 0.527 277 T N 2.960 117.516 114.554 0.004 0.000 2.749 277 T HA 0.389 4.714 4.350 -0.041 0.000 0.295 277 T C -0.157 174.553 174.700 0.017 0.000 0.936 277 T CA -0.528 61.592 62.100 0.033 0.000 1.060 277 T CB 1.110 70.027 68.868 0.082 0.000 0.904 277 T HN 0.260 nan 8.240 nan 0.000 0.500 278 R N 3.722 124.231 120.500 0.016 0.000 2.221 278 R HA 0.490 4.805 4.340 -0.041 0.000 0.327 278 R C -0.805 175.498 176.300 0.005 0.000 1.033 278 R CA -0.396 55.700 56.100 -0.005 0.000 0.887 278 R CB 0.244 30.535 30.300 -0.015 0.000 1.057 278 R HN 0.577 nan 8.270 nan 0.000 0.455 279 L N 5.763 126.976 121.223 -0.017 0.000 2.334 279 L HA 0.539 4.854 4.340 -0.041 0.000 0.276 279 L C -0.567 176.281 176.870 -0.037 0.000 1.014 279 L CA -0.965 53.867 54.840 -0.013 0.000 0.815 279 L CB 1.623 43.671 42.059 -0.017 0.000 1.268 279 L HN 0.478 nan 8.230 nan 0.000 0.428 280 L N 1.608 122.827 121.223 -0.007 0.000 2.341 280 L HA 0.701 5.016 4.340 -0.041 0.000 0.267 280 L C -1.101 175.778 176.870 0.015 0.000 1.009 280 L CA -0.581 54.259 54.840 -0.000 0.000 0.819 280 L CB 2.164 44.259 42.059 0.061 0.000 1.323 280 L HN 0.525 nan 8.230 nan 0.000 0.425 281 D N 0.524 120.934 120.400 0.017 0.000 2.653 281 D HA 0.451 5.067 4.640 -0.041 0.000 0.258 281 D C -1.835 174.482 176.300 0.028 0.000 1.252 281 D CA -0.352 53.663 54.000 0.024 0.000 0.777 281 D CB 2.511 43.313 40.800 0.002 0.000 1.339 281 D HN 0.712 nan 8.370 nan 0.000 0.422 282 N N 0.150 118.857 118.700 0.012 0.000 2.823 282 N HA 0.649 5.364 4.740 -0.041 0.000 0.251 282 N C -1.773 173.696 175.510 -0.069 0.000 1.392 282 N CA -0.769 52.260 53.050 -0.034 0.000 0.864 282 N CB 1.660 40.110 38.487 -0.063 0.000 1.481 282 N HN 0.406 nan 8.380 nan 0.000 0.508 283 I N -0.263 120.239 120.570 -0.113 0.000 2.827 283 I HA 0.726 4.872 4.170 -0.041 0.000 0.298 283 I C -0.916 175.112 176.117 -0.148 0.000 1.235 283 I CA -1.064 60.174 61.300 -0.103 0.000 1.021 283 I CB 2.080 40.048 38.000 -0.054 0.000 1.259 283 I HN 0.964 nan 8.210 nan 0.000 0.427 284 A N 7.140 129.885 122.820 -0.126 0.000 2.477 284 A HA 0.534 4.829 4.320 -0.041 0.000 0.246 284 A C -0.691 176.837 177.584 -0.094 0.000 1.078 284 A CA 0.134 52.102 52.037 -0.115 0.000 0.770 284 A CB 0.027 18.982 19.000 -0.076 0.000 1.011 284 A HN 0.460 nan 8.150 nan 0.000 0.494 285 I N 1.931 122.450 120.570 -0.086 0.000 2.466 285 I HA 0.323 4.468 4.170 -0.041 0.000 0.289 285 I C -0.528 175.553 176.117 -0.060 0.000 1.026 285 I CA -0.418 60.837 61.300 -0.074 0.000 1.078 285 I CB 1.646 39.610 38.000 -0.060 0.000 1.249 285 I HN 0.714 nan 8.210 nan 0.000 0.429 286 E N 5.882 126.044 120.200 -0.063 0.000 2.151 286 E HA 0.467 4.793 4.350 -0.041 0.000 0.275 286 E C -0.561 176.014 176.600 -0.041 0.000 0.936 286 E CA -0.522 55.849 56.400 -0.047 0.000 0.777 286 E CB 2.009 31.681 29.700 -0.047 0.000 1.108 286 E HN 0.257 nan 8.360 nan 0.000 0.401 287 I N 3.283 123.835 120.570 -0.029 0.000 2.352 287 I HA 0.422 4.568 4.170 -0.041 0.000 0.290 287 I C 1.101 177.208 176.117 -0.018 0.000 1.036 287 I CA 0.517 61.804 61.300 -0.022 0.000 1.336 287 I CB -0.101 37.888 38.000 -0.017 0.000 1.407 287 I HN 0.725 nan 8.210 nan 0.000 0.497 288 G N 0.000 108.791 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.935 3.960 -0.041 0.000 0.244 288 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925