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 1n2h_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 IAIEIGTF 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 0.000 176.099 176.117 -0.029 0.000 1.063 3 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 3 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 4 P HA 0.458 nan 4.420 nan 0.000 0.276 4 P C -0.383 176.978 177.300 0.103 0.000 1.261 4 P CA -0.452 62.682 63.100 0.057 0.000 0.800 4 P CB 0.907 32.672 31.700 0.109 0.000 1.066 5 A N 0.743 123.627 122.820 0.106 0.000 2.540 5 A HA 0.271 4.592 4.320 0.002 0.000 0.239 5 A C -0.574 177.013 177.584 0.006 0.000 1.061 5 A CA 0.206 52.241 52.037 -0.004 0.000 0.758 5 A CB -0.814 18.148 19.000 -0.063 0.000 0.991 5 A HN 0.535 nan 8.150 nan 0.000 0.502 6 F N 3.879 123.650 119.950 -0.299 0.000 2.612 6 F HA 0.405 4.933 4.527 0.001 0.000 0.332 6 F C -0.787 174.836 175.800 -0.294 0.000 1.167 6 F CA -0.637 57.237 58.000 -0.209 0.000 0.970 6 F CB 1.358 40.344 39.000 -0.023 0.000 1.234 6 F HN 0.632 nan 8.300 nan 0.000 0.453 7 H N 6.796 125.538 119.070 -0.547 0.000 2.623 7 H HA 0.324 4.881 4.556 0.001 0.000 0.299 7 H C -2.505 172.389 175.328 -0.723 0.000 1.052 7 H CA -2.103 53.673 56.048 -0.453 0.000 1.231 7 H CB 0.819 30.433 29.762 -0.246 0.000 1.389 7 H HN 0.390 nan 8.280 nan 0.000 0.469 8 P HA -0.008 nan 4.420 nan 0.000 0.268 8 P C 0.977 178.175 177.300 -0.170 0.000 1.208 8 P CA 0.581 63.470 63.100 -0.353 0.000 0.777 8 P CB 0.895 32.564 31.700 -0.051 0.000 0.875 9 G N 0.758 109.500 108.800 -0.097 0.000 2.168 9 G HA2 -0.230 3.731 3.960 0.002 0.000 0.263 9 G HA3 -0.230 3.731 3.960 0.002 0.000 0.263 9 G C -0.082 174.781 174.900 -0.062 0.000 0.977 9 G CA 0.250 45.319 45.100 -0.051 0.000 0.659 9 G HN 0.660 nan 8.290 nan 0.000 0.533 10 E N -1.350 118.790 120.200 -0.100 0.000 2.392 10 E HA 0.588 4.939 4.350 0.002 0.000 0.269 10 E C -0.864 175.694 176.600 -0.070 0.000 0.924 10 E CA -1.284 55.071 56.400 -0.075 0.000 0.784 10 E CB 1.919 31.576 29.700 -0.070 0.000 1.292 10 E HN 0.168 nan 8.360 nan 0.000 0.447 11 L N 2.398 123.595 121.223 -0.043 0.000 2.315 11 L HA 0.224 4.565 4.340 0.002 0.000 0.283 11 L C -0.841 175.995 176.870 -0.056 0.000 1.089 11 L CA 0.097 54.920 54.840 -0.028 0.000 0.833 11 L CB -0.005 42.043 42.059 -0.019 0.000 1.170 11 L HN 0.347 nan 8.230 nan 0.000 0.442 12 N N 4.761 123.424 118.700 -0.062 0.000 2.424 12 N HA 0.332 5.073 4.740 0.002 0.000 0.271 12 N C -1.244 174.086 175.510 -0.301 0.000 0.985 12 N CA -0.470 52.462 53.050 -0.196 0.000 0.921 12 N CB 2.213 40.643 38.487 -0.095 0.000 1.149 12 N HN 0.345 nan 8.380 nan 0.000 0.492 13 V N 3.634 123.306 119.914 -0.403 0.000 2.370 13 V HA 0.389 4.510 4.120 0.002 0.000 0.283 13 V C -0.904 174.945 176.094 -0.407 0.000 1.023 13 V CA -0.543 61.593 62.300 -0.272 0.000 0.857 13 V CB 0.055 31.812 31.823 -0.111 0.000 0.985 13 V HN 0.505 nan 8.190 nan 0.000 0.443 14 Y N 1.967 122.350 120.300 0.137 0.000 2.425 14 Y HA 0.425 4.976 4.550 0.001 0.000 0.344 14 Y C 1.125 177.164 175.900 0.231 0.000 0.969 14 Y CA -0.533 57.657 58.100 0.149 0.000 1.052 14 Y CB 2.478 41.005 38.460 0.113 0.000 1.215 14 Y HN 0.504 nan 8.280 nan 0.000 0.451 15 S N 1.086 116.971 115.700 0.308 0.000 2.499 15 S HA 0.235 4.706 4.470 0.002 0.000 0.225 15 S C 0.701 175.462 174.600 0.269 0.000 1.050 15 S CA 0.091 58.417 58.200 0.210 0.000 0.928 15 S CB 0.225 63.484 63.200 0.098 0.000 0.803 15 S HN 0.688 nan 8.310 nan 0.000 0.506 16 A N 2.645 125.610 122.820 0.242 0.000 2.409 16 A HA 0.445 4.766 4.320 0.002 0.000 0.267 16 A C -1.663 176.025 177.584 0.174 0.000 1.127 16 A CA -1.238 50.899 52.037 0.167 0.000 0.795 16 A CB 0.107 19.159 19.000 0.087 0.000 1.061 16 A HN 0.106 nan 8.150 nan 0.000 0.502 17 P HA -0.149 nan 4.420 nan 0.000 0.215 17 P C 1.789 178.993 177.300 -0.160 0.000 1.153 17 P CA 1.951 65.057 63.100 0.011 0.000 0.853 17 P CB 0.164 31.899 31.700 0.058 0.000 0.788 18 G N -0.269 108.478 108.800 -0.089 0.000 2.440 18 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 18 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 18 G C 1.251 176.050 174.900 -0.168 0.000 1.154 18 G CA 1.102 46.133 45.100 -0.115 0.000 0.767 18 G HN 0.186 nan 8.290 nan 0.000 0.552 19 D N -0.246 120.059 120.400 -0.159 0.000 2.084 19 D HA -0.087 4.554 4.640 0.002 0.000 0.196 19 D C 2.591 178.590 176.300 -0.502 0.000 0.985 19 D CA 0.837 54.686 54.000 -0.252 0.000 0.826 19 D CB -0.702 40.032 40.800 -0.111 0.000 0.978 19 D HN 0.115 nan 8.370 nan 0.000 0.456 20 V N 0.627 120.226 119.914 -0.526 0.000 2.515 20 V HA -0.182 3.939 4.120 0.002 0.000 0.250 20 V C 2.111 177.901 176.094 -0.506 0.000 1.058 20 V CA 1.962 63.875 62.300 -0.645 0.000 1.064 20 V CB -0.422 30.946 31.823 -0.758 0.000 0.675 20 V HN 0.191 nan 8.190 nan 0.000 0.461 21 A N -0.472 122.097 122.820 -0.418 0.000 1.898 21 A HA -0.207 4.114 4.320 0.002 0.000 0.216 21 A C 1.971 179.399 177.584 -0.259 0.000 1.181 21 A CA 1.912 53.768 52.037 -0.301 0.000 0.620 21 A CB -0.630 18.230 19.000 -0.234 0.000 0.819 21 A HN 0.601 nan 8.150 nan 0.000 0.442 22 D N -0.228 120.015 120.400 -0.261 0.000 2.117 22 D HA -0.088 4.553 4.640 0.002 0.000 0.198 22 D C 2.120 178.264 176.300 -0.261 0.000 0.982 22 D CA 1.449 55.316 54.000 -0.221 0.000 0.828 22 D CB -0.456 40.231 40.800 -0.188 0.000 0.967 22 D HN 0.218 nan 8.370 nan 0.000 0.464 23 V N 0.770 120.466 119.914 -0.365 0.000 2.343 23 V HA -0.214 3.907 4.120 0.002 0.000 0.247 23 V C 2.618 178.482 176.094 -0.383 0.000 1.051 23 V CA 1.817 63.867 62.300 -0.417 0.000 1.036 23 V CB -0.600 30.874 31.823 -0.582 0.000 0.654 23 V HN 0.184 nan 8.190 nan 0.000 0.451 24 S N -0.249 115.249 115.700 -0.337 0.000 2.353 24 S HA -0.281 4.189 4.470 0.002 0.000 0.222 24 S C 2.241 176.719 174.600 -0.203 0.000 1.035 24 S CA 2.138 60.184 58.200 -0.258 0.000 1.025 24 S CB -0.328 62.738 63.200 -0.223 0.000 0.902 24 S HN 0.554 nan 8.310 nan 0.000 0.440 25 R N 0.554 120.943 120.500 -0.185 0.000 2.083 25 R HA -0.071 4.270 4.340 0.002 0.000 0.237 25 R C 2.413 178.630 176.300 -0.137 0.000 1.137 25 R CA 1.540 57.556 56.100 -0.140 0.000 0.951 25 R CB -0.801 29.423 30.300 -0.126 0.000 0.851 25 R HN 0.460 nan 8.270 nan 0.000 0.434 26 A N 1.019 123.741 122.820 -0.164 0.000 1.917 26 A HA -0.174 4.147 4.320 0.002 0.000 0.219 26 A C 2.215 179.708 177.584 -0.151 0.000 1.182 26 A CA 1.527 53.475 52.037 -0.148 0.000 0.633 26 A CB -0.613 18.286 19.000 -0.168 0.000 0.819 26 A HN 0.378 nan 8.150 nan 0.000 0.448 27 L N -1.502 119.597 121.223 -0.208 0.000 2.027 27 L HA -0.163 4.178 4.340 0.002 0.000 0.206 27 L C 2.808 179.610 176.870 -0.113 0.000 1.074 27 L CA 1.755 56.482 54.840 -0.189 0.000 0.745 27 L CB -0.477 41.425 42.059 -0.262 0.000 0.898 27 L HN 0.448 nan 8.230 nan 0.000 0.433 28 R N 0.607 121.042 120.500 -0.108 0.000 2.083 28 R HA -0.183 4.158 4.340 0.002 0.000 0.237 28 R C 2.313 178.578 176.300 -0.057 0.000 1.137 28 R CA 1.513 57.569 56.100 -0.072 0.000 0.951 28 R CB -0.308 29.950 30.300 -0.071 0.000 0.851 28 R HN 0.284 nan 8.270 nan 0.000 0.434 29 L N 0.252 121.436 121.223 -0.064 0.000 2.261 29 L HA -0.132 4.209 4.340 0.002 0.000 0.216 29 L C 2.258 179.105 176.870 -0.039 0.000 1.114 29 L CA 1.692 56.502 54.840 -0.049 0.000 0.777 29 L CB -0.573 41.454 42.059 -0.053 0.000 0.910 29 L HN 0.454 nan 8.230 nan 0.000 0.440 30 T N -4.288 110.241 114.554 -0.043 0.000 3.129 30 T HA 0.284 4.634 4.350 0.002 0.000 0.251 30 T C 1.413 176.102 174.700 -0.018 0.000 1.117 30 T CA 0.521 62.605 62.100 -0.027 0.000 1.034 30 T CB 0.717 69.571 68.868 -0.024 0.000 0.968 30 T HN 0.472 nan 8.240 nan 0.000 0.526 31 G N 1.345 110.132 108.800 -0.022 0.000 2.218 31 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 31 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 31 G C 0.205 175.100 174.900 -0.008 0.000 0.994 31 G CA -0.574 44.519 45.100 -0.012 0.000 0.637 31 G HN 0.545 nan 8.290 nan 0.000 0.505 32 R N 0.678 121.170 120.500 -0.014 0.000 2.643 32 R HA 0.403 4.744 4.340 0.002 0.000 0.270 32 R C 0.472 176.766 176.300 -0.009 0.000 1.061 32 R CA -0.158 55.937 56.100 -0.007 0.000 1.107 32 R CB 0.351 30.642 30.300 -0.015 0.000 0.999 32 R HN 0.344 nan 8.270 nan 0.000 0.460 33 R N 1.213 121.718 120.500 0.008 0.000 2.229 33 R HA 0.259 4.600 4.340 0.002 0.000 0.328 33 R C -0.487 175.826 176.300 0.021 0.000 1.009 33 R CA -0.560 55.549 56.100 0.015 0.000 0.864 33 R CB 1.324 31.643 30.300 0.032 0.000 1.085 33 R HN 0.240 nan 8.270 nan 0.000 0.453 34 V N 5.629 125.550 119.914 0.011 0.000 2.432 34 V HA 0.187 4.308 4.120 0.002 0.000 0.271 34 V C 0.386 176.517 176.094 0.062 0.000 1.046 34 V CA -0.072 62.236 62.300 0.014 0.000 0.945 34 V CB 1.161 32.969 31.823 -0.025 0.000 0.992 34 V HN 0.626 nan 8.190 nan 0.000 0.471 35 M N 6.061 125.712 119.600 0.085 0.000 2.300 35 M HA 0.518 4.999 4.480 0.002 0.000 0.348 35 M C -0.794 175.589 176.300 0.139 0.000 1.151 35 M CA -0.752 54.652 55.300 0.174 0.000 1.046 35 M CB 1.399 34.080 32.600 0.135 0.000 1.647 35 M HN 0.509 nan 8.290 nan 0.000 0.451 36 L N 4.090 125.434 121.223 0.201 0.000 2.333 36 L HA 0.656 4.997 4.340 0.002 0.000 0.280 36 L C -1.275 175.682 176.870 0.144 0.000 1.004 36 L CA -0.414 54.504 54.840 0.130 0.000 0.820 36 L CB 1.649 43.762 42.059 0.090 0.000 1.247 36 L HN 0.458 nan 8.230 nan 0.000 0.416 37 V N 6.899 126.849 119.914 0.059 0.000 2.304 37 V HA 0.449 4.570 4.120 0.002 0.000 0.278 37 V C -2.264 173.810 176.094 -0.033 0.000 1.018 37 V CA -1.352 60.947 62.300 -0.002 0.000 0.814 37 V CB 1.245 33.053 31.823 -0.026 0.000 1.021 37 V HN 0.707 nan 8.190 nan 0.000 0.440 38 P HA 0.419 nan 4.420 nan 0.000 0.281 38 P C -0.219 177.082 177.300 0.002 0.000 1.252 38 P CA 0.147 63.226 63.100 -0.034 0.000 0.778 38 P CB 1.025 32.696 31.700 -0.049 0.000 0.895 39 T N -0.393 114.186 114.554 0.042 0.000 2.816 39 T HA 0.517 4.867 4.350 0.002 0.000 0.299 39 T C 0.149 174.874 174.700 0.042 0.000 1.230 39 T CA -0.814 61.304 62.100 0.030 0.000 1.007 39 T CB 1.054 69.860 68.868 -0.104 0.000 1.289 39 T HN 0.131 nan 8.240 nan 0.000 0.508 40 M N 1.636 121.263 119.600 0.044 0.000 2.673 40 M HA 0.381 4.862 4.480 0.002 0.000 0.334 40 M C 1.155 177.512 176.300 0.095 0.000 1.211 40 M CA 0.052 55.377 55.300 0.041 0.000 0.962 40 M CB -0.208 32.368 32.600 -0.039 0.000 1.343 40 M HN 1.261 nan 8.290 nan 0.000 0.511 41 G N 1.329 110.116 108.800 -0.023 0.000 2.642 41 G HA2 -0.083 3.878 3.960 0.002 0.000 0.231 41 G HA3 -0.083 3.878 3.960 0.002 0.000 0.231 41 G C 0.216 175.073 174.900 -0.071 0.000 1.338 41 G CA -0.132 44.939 45.100 -0.048 0.000 0.883 41 G HN 1.113 nan 8.290 nan 0.000 0.570 42 A N -1.948 120.854 122.820 -0.030 0.000 2.610 42 A HA -0.045 4.276 4.320 0.002 0.000 0.299 42 A C 0.809 178.363 177.584 -0.050 0.000 1.487 42 A CA 1.746 53.776 52.037 -0.012 0.000 0.743 42 A CB -2.028 16.977 19.000 0.009 0.000 1.070 42 A HN 1.860 nan 8.150 nan 0.000 0.439 43 L N 0.683 121.815 121.223 -0.152 0.000 2.490 43 L HA 0.514 4.855 4.340 0.002 0.000 0.274 43 L C 0.930 177.862 176.870 0.103 0.000 1.201 43 L CA 0.411 55.142 54.840 -0.182 0.000 0.869 43 L CB 0.228 42.186 42.059 -0.169 0.000 1.123 43 L HN 0.861 nan 8.230 nan 0.000 0.484 44 H N -0.859 118.478 119.070 0.446 0.000 2.959 44 H HA 0.328 4.885 4.556 0.001 0.000 0.296 44 H C 0.152 175.556 175.328 0.127 0.000 1.421 44 H CA -0.928 55.228 56.048 0.180 0.000 1.206 44 H CB 0.447 30.265 29.762 0.093 0.000 1.891 44 H HN 0.308 nan 8.280 nan 0.000 0.573 45 E N 0.195 120.599 120.200 0.340 0.000 2.209 45 E HA -0.108 4.242 4.350 0.002 0.000 0.196 45 E C 1.995 178.720 176.600 0.208 0.000 0.993 45 E CA 1.292 57.813 56.400 0.201 0.000 0.819 45 E CB -0.551 29.211 29.700 0.103 0.000 0.745 45 E HN 0.837 nan 8.360 nan 0.000 0.477 46 G N 0.309 109.344 108.800 0.391 0.000 2.421 46 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 46 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 46 G C 1.225 176.141 174.900 0.027 0.000 1.171 46 G CA 1.125 46.329 45.100 0.174 0.000 0.775 46 G HN 0.383 nan 8.290 nan 0.000 0.543 47 H N 0.231 119.290 119.070 -0.018 0.000 2.387 47 H HA 0.073 4.630 4.556 0.002 0.000 0.299 47 H C 2.565 177.876 175.328 -0.028 0.000 1.090 47 H CA 1.038 57.040 56.048 -0.076 0.000 1.332 47 H CB -0.128 29.516 29.762 -0.195 0.000 1.386 47 H HN 0.232 nan 8.280 nan 0.000 0.516 48 L N 0.115 121.408 121.223 0.117 0.000 2.201 48 L HA -0.107 4.234 4.340 0.002 0.000 0.212 48 L C 2.685 179.574 176.870 0.032 0.000 1.105 48 L CA 0.589 55.465 54.840 0.059 0.000 0.775 48 L CB -0.467 41.627 42.059 0.058 0.000 0.913 48 L HN 0.370 nan 8.230 nan 0.000 0.440 49 A N 0.115 122.964 122.820 0.048 0.000 1.969 49 A HA -0.145 4.176 4.320 0.002 0.000 0.218 49 A C 2.159 179.754 177.584 0.017 0.000 1.169 49 A CA 1.286 53.345 52.037 0.036 0.000 0.635 49 A CB -0.385 18.649 19.000 0.057 0.000 0.810 49 A HN 0.261 nan 8.150 nan 0.000 0.445 50 L N -0.759 120.481 121.223 0.029 0.000 2.027 50 L HA -0.111 4.230 4.340 0.002 0.000 0.206 50 L C 2.574 179.338 176.870 -0.176 0.000 1.074 50 L CA 1.298 56.135 54.840 -0.004 0.000 0.745 50 L CB -0.681 41.415 42.059 0.062 0.000 0.898 50 L HN 0.193 nan 8.230 nan 0.000 0.433 51 V N -0.412 119.436 119.914 -0.109 0.000 2.287 51 V HA -0.338 3.783 4.120 0.002 0.000 0.248 51 V C 2.669 178.659 176.094 -0.173 0.000 1.053 51 V CA 1.894 64.107 62.300 -0.144 0.000 1.027 51 V CB -0.515 31.271 31.823 -0.061 0.000 0.646 51 V HN 0.412 nan 8.190 nan 0.000 0.447 52 R N -0.084 120.354 120.500 -0.104 0.000 2.096 52 R HA -0.102 4.239 4.340 0.002 0.000 0.235 52 R C 2.387 178.616 176.300 -0.118 0.000 1.127 52 R CA 1.391 57.441 56.100 -0.083 0.000 0.968 52 R CB -0.585 29.696 30.300 -0.033 0.000 0.861 52 R HN 0.554 nan 8.270 nan 0.000 0.440 53 A N 1.219 123.947 122.820 -0.154 0.000 1.902 53 A HA -0.099 4.222 4.320 0.002 0.000 0.217 53 A C 2.369 179.740 177.584 -0.354 0.000 1.181 53 A CA 1.638 53.591 52.037 -0.139 0.000 0.623 53 A CB -0.674 18.329 19.000 0.005 0.000 0.818 53 A HN 0.386 nan 8.150 nan 0.000 0.443 54 A N -0.337 121.987 122.820 -0.825 0.000 1.933 54 A HA -0.156 4.164 4.320 0.002 0.000 0.218 54 A C 2.108 179.514 177.584 -0.297 0.000 1.175 54 A CA 2.016 53.511 52.037 -0.903 0.000 0.628 54 A CB -0.417 18.017 19.000 -0.944 0.000 0.814 54 A HN 0.531 nan 8.150 nan 0.000 0.444 55 K N 0.148 120.422 120.400 -0.211 0.000 2.211 55 K HA -0.154 4.167 4.320 0.002 0.000 0.203 55 K C 2.028 178.600 176.600 -0.047 0.000 1.050 55 K CA 1.366 57.596 56.287 -0.095 0.000 0.945 55 K CB -0.103 32.354 32.500 -0.072 0.000 0.732 55 K HN 0.617 nan 8.250 nan 0.000 0.451 56 R N -0.338 120.136 120.500 -0.044 0.000 2.307 56 R HA 0.072 4.412 4.340 0.002 0.000 0.199 56 R C -0.122 176.190 176.300 0.021 0.000 1.000 56 R CA 0.122 56.220 56.100 -0.004 0.000 1.023 56 R CB -0.129 30.175 30.300 0.007 0.000 0.908 56 R HN -0.143 nan 8.270 nan 0.000 0.473 57 V N 3.788 123.720 119.914 0.030 0.000 2.479 57 V HA 0.139 4.260 4.120 0.002 0.000 0.281 57 V C -2.013 174.106 176.094 0.043 0.000 1.031 57 V CA -1.734 60.602 62.300 0.062 0.000 1.038 57 V CB 0.802 32.690 31.823 0.110 0.000 0.981 57 V HN 0.164 nan 8.190 nan 0.000 0.478 58 P HA 0.102 nan 4.420 nan 0.000 0.260 58 P C 0.965 178.284 177.300 0.031 0.000 1.172 58 P CA 1.422 64.541 63.100 0.031 0.000 0.760 58 P CB 0.359 32.076 31.700 0.029 0.000 0.773 59 G N 2.147 110.964 108.800 0.028 0.000 2.166 59 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 59 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 59 G C 0.344 175.263 174.900 0.031 0.000 0.986 59 G CA 0.344 45.461 45.100 0.029 0.000 0.683 59 G HN 0.771 nan 8.290 nan 0.000 0.527 60 S N -1.403 114.317 115.700 0.033 0.000 2.592 60 S HA 0.690 5.161 4.470 0.002 0.000 0.271 60 S C 0.136 174.759 174.600 0.038 0.000 1.326 60 S CA -0.093 58.128 58.200 0.035 0.000 1.024 60 S CB 2.644 65.865 63.200 0.035 0.000 0.921 60 S HN 1.536 nan 8.310 nan 0.000 0.527 61 V N 2.752 122.687 119.914 0.036 0.000 2.540 61 V HA 0.589 4.710 4.120 0.002 0.000 0.302 61 V C -0.878 175.241 176.094 0.042 0.000 1.035 61 V CA -0.715 61.617 62.300 0.054 0.000 0.873 61 V CB 1.703 33.551 31.823 0.041 0.000 0.992 61 V HN 0.900 nan 8.190 nan 0.000 0.428 62 V N 7.241 127.183 119.914 0.046 0.000 2.394 62 V HA 0.471 4.592 4.120 0.002 0.000 0.282 62 V C -0.126 176.000 176.094 0.053 0.000 1.031 62 V CA -0.451 61.862 62.300 0.022 0.000 0.881 62 V CB 1.611 33.421 31.823 -0.021 0.000 0.982 62 V HN 0.652 nan 8.190 nan 0.000 0.451 63 V N 5.940 125.884 119.914 0.051 0.000 2.384 63 V HA 0.419 4.540 4.120 0.002 0.000 0.287 63 V C -0.165 175.977 176.094 0.080 0.000 1.020 63 V CA -0.521 61.827 62.300 0.080 0.000 0.850 63 V CB 1.833 33.693 31.823 0.063 0.000 0.987 63 V HN 0.617 nan 8.190 nan 0.000 0.436 64 V N 4.695 124.665 119.914 0.094 0.000 2.370 64 V HA 0.464 4.585 4.120 0.002 0.000 0.283 64 V C 0.373 176.540 176.094 0.121 0.000 1.023 64 V CA -0.418 61.926 62.300 0.074 0.000 0.857 64 V CB 1.919 33.761 31.823 0.031 0.000 0.985 64 V HN 0.976 nan 8.190 nan 0.000 0.443 65 S N 5.937 121.712 115.700 0.126 0.000 2.525 65 S HA 0.784 5.255 4.470 0.002 0.000 0.278 65 S C -0.664 173.973 174.600 0.062 0.000 1.234 65 S CA -0.611 57.671 58.200 0.137 0.000 1.058 65 S CB 1.190 64.506 63.200 0.194 0.000 0.983 65 S HN 0.522 nan 8.310 nan 0.000 0.495 66 I N 3.417 124.005 120.570 0.029 0.000 2.439 66 I HA 0.519 4.690 4.170 0.002 0.000 0.283 66 I C -1.403 174.775 176.117 0.103 0.000 1.023 66 I CA -0.460 60.863 61.300 0.038 0.000 1.100 66 I CB 1.380 39.387 38.000 0.012 0.000 1.238 66 I HN 0.711 nan 8.210 nan 0.000 0.445 67 F N 6.935 126.842 119.950 -0.072 0.000 2.722 67 F HA 0.367 4.895 4.527 0.001 0.000 0.336 67 F C -1.232 174.558 175.800 -0.018 0.000 1.216 67 F CA -0.764 57.191 58.000 -0.073 0.000 1.065 67 F CB 1.306 40.235 39.000 -0.118 0.000 1.325 67 F HN -0.002 nan 8.300 nan 0.000 0.524 68 V N 5.488 125.114 119.914 -0.481 0.000 2.326 68 V HA 0.094 4.215 4.120 0.002 0.000 0.249 68 V C 0.343 175.957 176.094 -0.801 0.000 1.114 68 V CA -0.452 61.562 62.300 -0.476 0.000 1.028 68 V CB 0.019 31.643 31.823 -0.332 0.000 1.170 68 V HN 0.665 nan 8.190 nan 0.000 0.494 69 N N 7.772 126.089 118.700 -0.640 0.000 2.423 69 N HA 0.091 4.832 4.740 0.002 0.000 0.275 69 N C -1.437 174.034 175.510 -0.066 0.000 1.283 69 N CA -1.442 51.329 53.050 -0.465 0.000 0.932 69 N CB 1.199 39.662 38.487 -0.040 0.000 1.185 69 N HN 0.239 nan 8.380 nan 0.000 0.483 70 P HA -0.160 nan 4.420 nan 0.000 0.218 70 P C 1.433 178.747 177.300 0.024 0.000 1.148 70 P CA 1.076 64.149 63.100 -0.045 0.000 0.822 70 P CB 0.091 31.717 31.700 -0.123 0.000 0.784 71 M N -0.051 119.496 119.600 -0.087 0.000 2.374 71 M HA -0.174 4.307 4.480 0.002 0.000 0.264 71 M C 1.706 177.975 176.300 -0.051 0.000 1.067 71 M CA 1.565 56.799 55.300 -0.111 0.000 1.103 71 M CB -0.293 32.205 32.600 -0.170 0.000 1.402 71 M HN -0.029 nan 8.290 nan 0.000 0.444 72 Q N -0.896 118.870 119.800 -0.055 0.000 2.360 72 Q HA 0.091 4.432 4.340 0.002 0.000 0.202 72 Q C -0.646 175.212 176.000 -0.236 0.000 0.915 72 Q CA -0.148 55.517 55.803 -0.231 0.000 0.943 72 Q CB -0.059 28.419 28.738 -0.433 0.000 1.064 72 Q HN 0.316 nan 8.270 nan 0.000 0.511 73 F N 0.661 120.583 119.950 -0.046 0.000 2.404 73 F HA 0.431 4.959 4.527 0.002 0.000 0.345 73 F C 1.495 177.282 175.800 -0.022 0.000 1.110 73 F CA -0.314 57.672 58.000 -0.024 0.000 1.130 73 F CB 1.593 40.556 39.000 -0.061 0.000 1.129 73 F HN 0.046 nan 8.300 nan 0.000 0.500 74 G N 2.149 111.009 108.800 0.099 0.000 2.448 74 G HA2 0.321 4.282 3.960 0.002 0.000 0.218 74 G HA3 0.321 4.282 3.960 0.002 0.000 0.218 74 G C 0.152 175.093 174.900 0.069 0.000 1.135 74 G CA 0.819 45.953 45.100 0.056 0.000 0.784 74 G HN 0.808 nan 8.290 nan 0.000 0.543 75 A N -2.119 120.767 122.820 0.109 0.000 2.612 75 A HA 0.634 4.955 4.320 0.002 0.000 0.293 75 A C 1.196 178.814 177.584 0.056 0.000 1.075 75 A CA 0.382 52.458 52.037 0.065 0.000 0.680 75 A CB 0.410 19.435 19.000 0.042 0.000 1.279 75 A HN 0.552 nan 8.150 nan 0.000 0.411 76 G N 0.448 109.255 108.800 0.013 0.000 2.469 76 G HA2 0.001 3.962 3.960 0.002 0.000 0.220 76 G HA3 0.001 3.962 3.960 0.002 0.000 0.220 76 G C 1.400 176.282 174.900 -0.029 0.000 1.136 76 G CA 1.938 47.025 45.100 -0.022 0.000 0.759 76 G HN 1.594 nan 8.290 nan 0.000 0.562 77 G N 0.854 109.652 108.800 -0.003 0.000 2.421 77 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 77 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 77 G C 1.455 176.362 174.900 0.011 0.000 1.171 77 G CA 1.348 46.445 45.100 -0.004 0.000 0.775 77 G HN 0.366 nan 8.290 nan 0.000 0.543 78 D N 0.142 120.586 120.400 0.074 0.000 2.117 78 D HA -0.081 4.560 4.640 0.002 0.000 0.198 78 D C 2.365 178.694 176.300 0.048 0.000 0.982 78 D CA 0.482 54.592 54.000 0.182 0.000 0.828 78 D CB -0.433 40.590 40.800 0.372 0.000 0.967 78 D HN 0.248 nan 8.370 nan 0.000 0.464 79 L N 1.323 122.417 121.223 -0.215 0.000 2.017 79 L HA -0.154 4.186 4.340 0.002 0.000 0.208 79 L C 1.344 177.988 176.870 -0.377 0.000 1.073 79 L CA 1.902 56.285 54.840 -0.761 0.000 0.745 79 L CB -0.542 41.175 42.059 -0.570 0.000 0.894 79 L HN -0.152 nan 8.230 nan 0.000 0.432 80 D N -0.203 120.089 120.400 -0.180 0.000 2.219 80 D HA -0.084 4.557 4.640 0.002 0.000 0.205 80 D C 2.011 178.282 176.300 -0.048 0.000 0.970 80 D CA 1.344 55.283 54.000 -0.100 0.000 0.851 80 D CB -0.016 40.744 40.800 -0.066 0.000 0.943 80 D HN 0.528 nan 8.370 nan 0.000 0.488 81 A N -0.250 122.556 122.820 -0.023 0.000 2.208 81 A HA -0.073 4.248 4.320 0.002 0.000 0.209 81 A C 0.649 178.276 177.584 0.072 0.000 1.161 81 A CA -0.200 51.839 52.037 0.003 0.000 0.782 81 A CB -0.490 18.494 19.000 -0.027 0.000 0.816 81 A HN 0.150 nan 8.150 nan 0.000 0.477 82 Y N 2.428 122.719 120.300 -0.016 0.000 2.610 82 Y HA 0.238 4.789 4.550 0.001 0.000 0.332 82 Y C -1.867 174.085 175.900 0.087 0.000 1.201 82 Y CA -2.108 56.038 58.100 0.076 0.000 1.465 82 Y CB 0.479 38.932 38.460 -0.012 0.000 1.283 82 Y HN 0.186 nan 8.280 nan 0.000 0.563 83 P HA 0.191 nan 4.420 nan 0.000 0.271 83 P C -1.384 175.902 177.300 -0.023 0.000 1.216 83 P CA -0.079 62.943 63.100 -0.130 0.000 0.776 83 P CB 0.848 32.441 31.700 -0.177 0.000 0.881 84 R N 1.210 121.724 120.500 0.023 0.000 2.502 84 R HA 0.515 4.856 4.340 0.002 0.000 0.300 84 R C -0.366 175.947 176.300 0.021 0.000 0.984 84 R CA -0.509 55.619 56.100 0.047 0.000 0.882 84 R CB 1.762 32.094 30.300 0.053 0.000 1.180 84 R HN 0.480 nan 8.270 nan 0.000 0.444 85 T N -0.429 114.135 114.554 0.016 0.000 3.583 85 T HA 0.239 4.590 4.350 0.002 0.000 0.266 85 T C -2.352 172.351 174.700 0.005 0.000 1.296 85 T CA -1.687 60.417 62.100 0.007 0.000 1.668 85 T CB 1.164 70.033 68.868 0.001 0.000 0.832 85 T HN 0.152 nan 8.240 nan 0.000 0.649 86 P HA -0.144 nan 4.420 nan 0.000 0.214 86 P C 1.339 178.640 177.300 0.001 0.000 1.163 86 P CA 1.299 64.403 63.100 0.006 0.000 0.889 86 P CB 0.163 31.869 31.700 0.010 0.000 0.790 87 D N -0.583 119.818 120.400 0.001 0.000 2.097 87 D HA -0.152 4.489 4.640 0.002 0.000 0.195 87 D C 1.449 177.748 176.300 -0.002 0.000 0.989 87 D CA 1.196 55.196 54.000 -0.001 0.000 0.827 87 D CB -0.666 40.134 40.800 -0.000 0.000 0.966 87 D HN 0.206 nan 8.370 nan 0.000 0.456 88 D N 1.137 121.536 120.400 -0.001 0.000 2.117 88 D HA -0.122 4.519 4.640 0.002 0.000 0.197 88 D C 1.609 177.907 176.300 -0.004 0.000 0.987 88 D CA 0.791 54.791 54.000 -0.000 0.000 0.829 88 D CB -0.320 40.482 40.800 0.003 0.000 0.961 88 D HN 0.156 nan 8.370 nan 0.000 0.460 89 D N 0.622 121.016 120.400 -0.009 0.000 2.092 89 D HA -0.116 4.525 4.640 0.002 0.000 0.193 89 D C 2.376 178.667 176.300 -0.015 0.000 0.994 89 D CA 0.568 54.555 54.000 -0.021 0.000 0.828 89 D CB -0.415 40.367 40.800 -0.030 0.000 0.963 89 D HN 0.246 nan 8.370 nan 0.000 0.450 90 L N 0.486 121.703 121.223 -0.009 0.000 2.141 90 L HA -0.075 4.266 4.340 0.002 0.000 0.209 90 L C 2.510 179.376 176.870 -0.007 0.000 1.094 90 L CA 0.888 55.724 54.840 -0.007 0.000 0.763 90 L CB -0.421 41.633 42.059 -0.007 0.000 0.908 90 L HN -0.030 nan 8.230 nan 0.000 0.437 91 A N -0.258 122.559 122.820 -0.006 0.000 1.930 91 A HA -0.205 4.116 4.320 0.002 0.000 0.217 91 A C 2.254 179.836 177.584 -0.003 0.000 1.175 91 A CA 1.272 53.306 52.037 -0.005 0.000 0.627 91 A CB -0.330 18.668 19.000 -0.003 0.000 0.815 91 A HN 0.473 nan 8.150 nan 0.000 0.443 92 Q N -0.379 119.420 119.800 -0.001 0.000 2.119 92 Q HA -0.034 4.307 4.340 0.002 0.000 0.201 92 Q C 2.058 178.057 176.000 -0.001 0.000 0.972 92 Q CA 1.169 56.974 55.803 0.002 0.000 0.847 92 Q CB -0.313 28.429 28.738 0.007 0.000 0.903 92 Q HN 0.662 nan 8.270 nan 0.000 0.433 93 L N 0.208 121.428 121.223 -0.005 0.000 2.046 93 L HA -0.191 4.150 4.340 0.002 0.000 0.208 93 L C 2.647 179.516 176.870 -0.002 0.000 1.077 93 L CA 1.174 56.012 54.840 -0.003 0.000 0.747 93 L CB -0.400 41.658 42.059 -0.001 0.000 0.896 93 L HN 0.186 nan 8.230 nan 0.000 0.432 94 R N -0.025 120.472 120.500 -0.005 0.000 2.081 94 R HA -0.167 4.174 4.340 0.002 0.000 0.235 94 R C 2.382 178.678 176.300 -0.007 0.000 1.131 94 R CA 1.471 57.566 56.100 -0.008 0.000 0.960 94 R CB -0.280 30.014 30.300 -0.011 0.000 0.856 94 R HN 0.364 nan 8.270 nan 0.000 0.436 95 A N 0.762 123.579 122.820 -0.004 0.000 1.972 95 A HA -0.132 4.189 4.320 0.002 0.000 0.219 95 A C 1.616 179.199 177.584 -0.002 0.000 1.169 95 A CA 1.310 53.345 52.037 -0.003 0.000 0.635 95 A CB -0.189 18.811 19.000 0.000 0.000 0.810 95 A HN 0.250 nan 8.150 nan 0.000 0.446 96 E N -1.136 119.063 120.200 -0.003 0.000 2.502 96 E HA 0.137 4.488 4.350 0.002 0.000 0.194 96 E C 1.222 177.818 176.600 -0.006 0.000 1.062 96 E CA 0.664 57.061 56.400 -0.005 0.000 0.867 96 E CB -0.292 29.404 29.700 -0.007 0.000 0.888 96 E HN 0.802 nan 8.360 nan 0.000 0.510 97 G N 1.170 109.967 108.800 -0.004 0.000 2.147 97 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 97 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 97 G C 0.401 175.305 174.900 0.005 0.000 1.005 97 G CA 0.360 45.459 45.100 -0.002 0.000 0.713 97 G HN 0.178 nan 8.290 nan 0.000 0.515 98 V N 0.251 120.170 119.914 0.007 0.000 2.572 98 V HA 0.230 4.351 4.120 0.002 0.000 0.291 98 V C 1.392 177.510 176.094 0.041 0.000 1.039 98 V CA 0.933 63.246 62.300 0.021 0.000 1.055 98 V CB 1.374 33.207 31.823 0.017 0.000 0.969 98 V HN 0.536 nan 8.190 nan 0.000 0.482 99 E N 4.014 124.263 120.200 0.081 0.000 2.415 99 E HA 0.280 4.631 4.350 0.002 0.000 0.197 99 E C -0.172 176.542 176.600 0.189 0.000 1.007 99 E CA 0.417 56.886 56.400 0.116 0.000 0.890 99 E CB 0.537 30.350 29.700 0.189 0.000 0.891 99 E HN 0.601 nan 8.360 nan 0.000 0.496 100 I N 0.971 121.655 120.570 0.189 0.000 2.478 100 I HA 0.403 4.574 4.170 0.002 0.000 0.287 100 I C -1.015 175.205 176.117 0.172 0.000 1.042 100 I CA -0.936 60.503 61.300 0.230 0.000 1.067 100 I CB 2.035 40.206 38.000 0.285 0.000 1.233 100 I HN -0.132 nan 8.210 nan 0.000 0.431 101 A N 6.183 129.100 122.820 0.160 0.000 2.318 101 A HA 0.680 5.001 4.320 0.002 0.000 0.317 101 A C -1.219 176.524 177.584 0.266 0.000 1.159 101 A CA -0.345 51.784 52.037 0.153 0.000 0.799 101 A CB 0.842 19.886 19.000 0.073 0.000 1.194 101 A HN 0.534 nan 8.150 nan 0.000 0.479 102 F N 3.952 123.956 119.950 0.091 0.000 2.361 102 F HA 0.531 5.059 4.527 0.001 0.000 0.364 102 F C 0.504 176.342 175.800 0.063 0.000 1.120 102 F CA -0.821 57.234 58.000 0.092 0.000 1.102 102 F CB 1.442 40.478 39.000 0.061 0.000 1.183 102 F HN 0.447 nan 8.300 nan 0.000 0.476 103 T N 5.915 120.411 114.554 -0.095 0.000 3.390 103 T HA 0.434 4.785 4.350 0.002 0.000 0.351 103 T C -2.868 171.660 174.700 -0.287 0.000 1.759 103 T CA -1.844 60.142 62.100 -0.189 0.000 1.561 103 T CB 0.395 69.251 68.868 -0.021 0.000 1.011 103 T HN 0.379 nan 8.240 nan 0.000 0.689 104 P HA 0.257 nan 4.420 nan 0.000 0.274 104 P C 0.317 177.470 177.300 -0.246 0.000 1.246 104 P CA -0.070 62.719 63.100 -0.518 0.000 0.795 104 P CB 0.958 32.106 31.700 -0.920 0.000 1.006 105 T N -2.672 111.804 114.554 -0.131 0.000 2.881 105 T HA 0.208 4.559 4.350 0.002 0.000 0.278 105 T C 1.372 176.122 174.700 0.084 0.000 0.982 105 T CA -0.271 61.849 62.100 0.034 0.000 0.989 105 T CB -0.157 68.733 68.868 0.036 0.000 1.058 105 T HN 0.285 nan 8.240 nan 0.000 0.529 106 T N 1.094 115.816 114.554 0.280 0.000 2.821 106 T HA -0.002 4.349 4.350 0.002 0.000 0.267 106 T C 2.326 177.169 174.700 0.237 0.000 1.046 106 T CA 1.338 63.680 62.100 0.403 0.000 1.139 106 T CB -0.775 68.290 68.868 0.329 0.000 0.871 106 T HN 0.792 nan 8.240 nan 0.000 0.454 107 A N 1.253 124.152 122.820 0.132 0.000 1.930 107 A HA 0.204 4.525 4.320 0.002 0.000 0.217 107 A C 2.564 180.167 177.584 0.031 0.000 1.175 107 A CA 1.671 53.761 52.037 0.088 0.000 0.627 107 A CB -0.880 18.157 19.000 0.061 0.000 0.815 107 A HN 0.497 nan 8.150 nan 0.000 0.443 108 A N -1.385 121.424 122.820 -0.018 0.000 2.014 108 A HA 0.028 4.349 4.320 0.002 0.000 0.218 108 A C 2.060 179.556 177.584 -0.147 0.000 1.163 108 A CA 1.612 53.611 52.037 -0.062 0.000 0.652 108 A CB -0.320 18.643 19.000 -0.061 0.000 0.808 108 A HN 0.416 nan 8.150 nan 0.000 0.449 109 M N -2.189 117.261 119.600 -0.250 0.000 2.394 109 M HA 0.147 4.628 4.480 0.002 0.000 0.266 109 M C -0.068 175.846 176.300 -0.644 0.000 1.098 109 M CA 0.993 55.986 55.300 -0.513 0.000 1.149 109 M CB -0.632 31.478 32.600 -0.816 0.000 1.369 109 M HN 0.476 nan 8.290 nan 0.000 0.450 110 Y N 0.355 120.678 120.300 0.039 0.000 2.480 110 Y HA 0.259 4.809 4.550 0.001 0.000 0.356 110 Y C -1.444 174.479 175.900 0.039 0.000 0.922 110 Y CA -1.551 56.581 58.100 0.055 0.000 1.146 110 Y CB 0.007 38.520 38.460 0.089 0.000 1.185 110 Y HN 0.122 nan 8.280 nan 0.000 0.624 111 P HA -0.131 nan 4.420 nan 0.000 0.222 111 P C 0.163 177.509 177.300 0.077 0.000 1.147 111 P CA 1.501 64.642 63.100 0.069 0.000 0.790 111 P CB 0.565 32.281 31.700 0.027 0.000 0.780 112 D N -0.609 119.849 120.400 0.096 0.000 2.501 112 D HA 0.221 4.862 4.640 0.002 0.000 0.226 112 D C 1.312 177.674 176.300 0.103 0.000 1.198 112 D CA 0.344 54.394 54.000 0.082 0.000 0.830 112 D CB 0.889 41.726 40.800 0.062 0.000 1.014 112 D HN 0.102 nan 8.370 nan 0.000 0.496 113 G N 1.530 110.416 108.800 0.144 0.000 2.564 113 G HA2 -0.304 3.657 3.960 0.002 0.000 0.273 113 G HA3 -0.304 3.657 3.960 0.002 0.000 0.273 113 G C -0.106 174.874 174.900 0.132 0.000 1.242 113 G CA -0.536 44.634 45.100 0.116 0.000 0.951 113 G HN 0.299 nan 8.290 nan 0.000 0.564 114 L N 1.628 122.883 121.223 0.054 0.000 2.282 114 L HA 0.474 4.815 4.340 0.002 0.000 0.287 114 L C 1.409 178.318 176.870 0.065 0.000 1.075 114 L CA -0.202 54.672 54.840 0.056 0.000 0.839 114 L CB 1.055 43.113 42.059 -0.001 0.000 1.219 114 L HN 0.755 nan 8.230 nan 0.000 0.434 115 R N 1.281 121.834 120.500 0.088 0.000 1.895 115 R HA 0.288 4.629 4.340 0.002 0.000 0.129 115 R C 0.050 176.385 176.300 0.059 0.000 2.021 115 R CA -0.219 55.919 56.100 0.062 0.000 1.709 115 R CB 0.412 30.747 30.300 0.058 0.000 1.397 115 R HN 0.409 nan 8.270 nan 0.000 0.484 116 T N 1.808 116.396 114.554 0.057 0.000 2.851 116 T HA 0.260 4.610 4.350 0.002 0.000 0.298 116 T C -0.139 174.606 174.700 0.075 0.000 0.977 116 T CA -0.053 62.075 62.100 0.048 0.000 1.126 116 T CB 1.179 70.062 68.868 0.026 0.000 0.916 116 T HN 0.586 nan 8.240 nan 0.000 0.529 117 T N -1.016 113.584 114.554 0.076 0.000 2.838 117 T HA 0.645 4.996 4.350 0.002 0.000 0.292 117 T C -0.574 174.194 174.700 0.114 0.000 1.113 117 T CA -0.874 61.288 62.100 0.102 0.000 1.008 117 T CB 0.975 69.899 68.868 0.093 0.000 1.259 117 T HN 0.260 nan 8.240 nan 0.000 0.520 118 V N 2.063 122.061 119.914 0.140 0.000 2.465 118 V HA 0.529 4.650 4.120 0.002 0.000 0.279 118 V C -0.080 176.090 176.094 0.126 0.000 1.045 118 V CA -0.458 61.952 62.300 0.183 0.000 0.938 118 V CB 1.083 33.032 31.823 0.210 0.000 0.986 118 V HN 0.977 nan 8.190 nan 0.000 0.467 119 Q N 7.304 127.180 119.800 0.128 0.000 2.398 119 Q HA 0.490 4.831 4.340 0.002 0.000 0.251 119 Q C -2.552 173.473 176.000 0.041 0.000 0.999 119 Q CA -1.392 54.458 55.803 0.078 0.000 0.874 119 Q CB 1.407 30.191 28.738 0.076 0.000 1.215 119 Q HN 0.534 nan 8.270 nan 0.000 0.470 120 P HA 0.300 nan 4.420 nan 0.000 0.273 120 P C -0.067 177.207 177.300 -0.043 0.000 1.250 120 P CA -0.391 62.687 63.100 -0.038 0.000 0.793 120 P CB 0.603 32.297 31.700 -0.010 0.000 1.011 121 G N 0.247 108.997 108.800 -0.083 0.000 2.553 121 G HA2 0.201 4.161 3.960 0.002 0.000 0.278 121 G HA3 0.201 4.161 3.960 0.002 0.000 0.278 121 G C -1.613 173.255 174.900 -0.053 0.000 1.349 121 G CA -0.806 44.254 45.100 -0.068 0.000 1.037 121 G HN 0.298 nan 8.290 nan 0.000 0.508 122 P HA -0.118 nan 4.420 nan 0.000 0.217 122 P C 2.049 179.320 177.300 -0.050 0.000 1.148 122 P CA 0.335 63.413 63.100 -0.037 0.000 0.828 122 P CB 0.069 31.747 31.700 -0.036 0.000 0.783 123 L N -0.087 121.085 121.223 -0.086 0.000 2.129 123 L HA -0.160 4.181 4.340 0.002 0.000 0.212 123 L C 2.093 178.891 176.870 -0.119 0.000 1.087 123 L CA 1.965 56.733 54.840 -0.120 0.000 0.757 123 L CB -1.430 40.522 42.059 -0.179 0.000 0.896 123 L HN -0.088 nan 8.230 nan 0.000 0.434 124 A N -0.957 121.814 122.820 -0.082 0.000 2.121 124 A HA 0.102 4.423 4.320 0.002 0.000 0.218 124 A C 2.189 179.876 177.584 0.173 0.000 1.154 124 A CA 1.209 53.279 52.037 0.055 0.000 0.679 124 A CB -0.808 18.259 19.000 0.111 0.000 0.795 124 A HN 0.535 nan 8.150 nan 0.000 0.458 125 A N -0.684 122.179 122.820 0.072 0.000 2.275 125 A HA 0.319 4.640 4.320 0.002 0.000 0.212 125 A C 0.591 178.200 177.584 0.042 0.000 1.201 125 A CA -0.107 51.970 52.037 0.066 0.000 0.843 125 A CB 0.035 19.055 19.000 0.033 0.000 0.873 125 A HN 0.580 nan 8.150 nan 0.000 0.492 126 E N -1.202 119.014 120.200 0.026 0.000 2.281 126 E HA 0.629 4.980 4.350 0.002 0.000 0.257 126 E C 0.183 176.766 176.600 -0.029 0.000 0.971 126 E CA -0.883 55.502 56.400 -0.025 0.000 0.839 126 E CB 1.069 30.733 29.700 -0.061 0.000 1.238 126 E HN 0.145 nan 8.360 nan 0.000 0.412 127 L N -0.119 121.006 121.223 -0.162 0.000 5.352 127 L HA -0.430 3.911 4.340 0.002 0.000 0.053 127 L C 1.774 178.618 176.870 -0.043 0.000 2.872 127 L CA 1.422 56.061 54.840 -0.335 0.000 1.575 127 L CB -1.047 40.855 42.059 -0.263 0.000 2.871 127 L HN 0.666 nan 8.230 nan 0.000 0.934 128 E N 0.430 120.738 120.200 0.180 0.000 2.204 128 E HA -0.121 4.230 4.350 0.002 0.000 0.195 128 E C 1.851 178.545 176.600 0.157 0.000 0.990 128 E CA 1.425 57.965 56.400 0.233 0.000 0.821 128 E CB -0.336 29.529 29.700 0.275 0.000 0.750 128 E HN 0.757 nan 8.360 nan 0.000 0.477 129 G N 0.651 109.632 108.800 0.302 0.000 2.650 129 G HA2 -0.066 3.895 3.960 0.002 0.000 0.214 129 G HA3 -0.066 3.895 3.960 0.002 0.000 0.214 129 G C 1.539 176.505 174.900 0.109 0.000 1.136 129 G CA 0.588 45.831 45.100 0.239 0.000 0.789 129 G HN 0.353 nan 8.290 nan 0.000 0.536 130 G N 2.052 110.896 108.800 0.072 0.000 2.545 130 G HA2 -0.182 3.778 3.960 0.002 0.000 0.217 130 G HA3 -0.182 3.778 3.960 0.002 0.000 0.217 130 G C 0.333 175.252 174.900 0.032 0.000 1.218 130 G CA 1.320 46.441 45.100 0.037 0.000 0.787 130 G HN 0.492 nan 8.290 nan 0.000 0.571 131 P HA 0.191 nan 4.420 nan 0.000 0.262 131 P C -0.171 177.130 177.300 0.001 0.000 1.304 131 P CA 0.144 63.255 63.100 0.017 0.000 0.859 131 P CB 0.407 32.121 31.700 0.022 0.000 1.310 132 R N 0.407 120.904 120.500 -0.004 0.000 2.644 132 R HA 0.283 4.624 4.340 0.002 0.000 0.271 132 R C -2.282 174.027 176.300 0.015 0.000 1.687 132 R CA -1.436 54.650 56.100 -0.024 0.000 1.655 132 R CB 0.745 30.980 30.300 -0.109 0.000 1.285 132 R HN -0.053 nan 8.270 nan 0.000 0.643 133 P HA -0.167 nan 4.420 nan 0.000 0.223 133 P C 1.103 178.432 177.300 0.048 0.000 1.144 133 P CA 1.356 64.484 63.100 0.045 0.000 0.783 133 P CB 0.328 32.047 31.700 0.032 0.000 0.771 134 T N -6.845 107.726 114.554 0.028 0.000 3.044 134 T HA 0.093 4.444 4.350 0.002 0.000 0.260 134 T C 1.544 176.231 174.700 -0.022 0.000 1.019 134 T CA -0.102 62.006 62.100 0.014 0.000 0.921 134 T CB -0.820 68.051 68.868 0.004 0.000 1.053 134 T HN 0.031 nan 8.240 nan 0.000 0.533 135 H N 1.356 120.329 119.070 -0.162 0.000 2.265 135 H HA -0.032 4.525 4.556 0.001 0.000 0.295 135 H C 1.342 176.468 175.328 -0.336 0.000 1.084 135 H CA 2.037 57.884 56.048 -0.335 0.000 1.261 135 H CB -0.708 28.715 29.762 -0.565 0.000 1.360 135 H HN 0.473 nan 8.280 nan 0.000 0.487 136 F N -0.198 119.677 119.950 -0.125 0.000 2.293 136 F HA -0.021 4.507 4.527 0.002 0.000 0.300 136 F C 2.721 178.443 175.800 -0.130 0.000 1.086 136 F CA 0.483 58.379 58.000 -0.174 0.000 1.375 136 F CB -0.256 38.711 39.000 -0.055 0.000 1.045 136 F HN 0.344 nan 8.300 nan 0.000 0.516 137 A N 0.375 123.234 122.820 0.065 0.000 1.933 137 A HA -0.067 4.254 4.320 0.002 0.000 0.218 137 A C 2.513 180.109 177.584 0.021 0.000 1.175 137 A CA 1.701 53.769 52.037 0.051 0.000 0.628 137 A CB -1.495 17.533 19.000 0.047 0.000 0.814 137 A HN 0.389 nan 8.150 nan 0.000 0.444 138 G N -0.552 108.214 108.800 -0.056 0.000 2.418 138 G HA2 -0.093 3.868 3.960 0.002 0.000 0.217 138 G HA3 -0.093 3.868 3.960 0.002 0.000 0.217 138 G C 1.512 176.393 174.900 -0.032 0.000 1.158 138 G CA 1.235 46.302 45.100 -0.055 0.000 0.771 138 G HN 0.303 nan 8.290 nan 0.000 0.545 139 V N 1.103 120.937 119.914 -0.134 0.000 2.261 139 V HA -0.107 4.014 4.120 0.002 0.000 0.246 139 V C 2.901 179.035 176.094 0.065 0.000 1.047 139 V CA 1.424 63.697 62.300 -0.047 0.000 1.015 139 V CB -0.471 31.314 31.823 -0.062 0.000 0.642 139 V HN 0.321 nan 8.190 nan 0.000 0.446 140 L N -0.397 120.863 121.223 0.062 0.000 2.141 140 L HA -0.153 4.188 4.340 0.002 0.000 0.209 140 L C 2.589 179.529 176.870 0.116 0.000 1.094 140 L CA 1.819 56.699 54.840 0.066 0.000 0.763 140 L CB -1.179 40.895 42.059 0.025 0.000 0.908 140 L HN 0.389 nan 8.230 nan 0.000 0.437 141 T N -0.463 114.169 114.554 0.131 0.000 2.708 141 T HA -0.173 4.178 4.350 0.002 0.000 0.266 141 T C 1.938 176.750 174.700 0.186 0.000 1.037 141 T CA 1.332 63.533 62.100 0.169 0.000 1.146 141 T CB -0.198 68.785 68.868 0.192 0.000 0.865 141 T HN 0.108 nan 8.240 nan 0.000 0.435 142 V N 1.072 121.116 119.914 0.217 0.000 2.453 142 V HA -0.092 4.029 4.120 0.002 0.000 0.247 142 V C 2.452 178.663 176.094 0.194 0.000 1.048 142 V CA 1.275 63.717 62.300 0.236 0.000 1.049 142 V CB -0.309 31.715 31.823 0.336 0.000 0.672 142 V HN 0.316 nan 8.190 nan 0.000 0.457 143 V N -0.114 119.917 119.914 0.196 0.000 2.427 143 V HA -0.189 3.931 4.120 0.002 0.000 0.248 143 V C 2.400 178.599 176.094 0.175 0.000 1.051 143 V CA 2.020 64.451 62.300 0.219 0.000 1.048 143 V CB -0.505 31.474 31.823 0.261 0.000 0.666 143 V HN 0.588 nan 8.190 nan 0.000 0.456 144 L N 0.351 121.666 121.223 0.154 0.000 2.042 144 L HA -0.191 4.150 4.340 0.002 0.000 0.210 144 L C 2.366 179.299 176.870 0.105 0.000 1.076 144 L CA 2.034 56.961 54.840 0.145 0.000 0.749 144 L CB -0.702 41.465 42.059 0.179 0.000 0.893 144 L HN 0.217 nan 8.230 nan 0.000 0.432 145 K N -0.714 119.741 120.400 0.090 0.000 2.026 145 K HA -0.141 4.180 4.320 0.002 0.000 0.208 145 K C 2.100 178.733 176.600 0.056 0.000 1.048 145 K CA 1.751 58.065 56.287 0.044 0.000 0.929 145 K CB -0.372 32.127 32.500 -0.003 0.000 0.713 145 K HN 0.327 nan 8.250 nan 0.000 0.439 146 L N 0.880 122.164 121.223 0.102 0.000 2.083 146 L HA -0.198 4.143 4.340 0.002 0.000 0.209 146 L C 2.264 179.187 176.870 0.088 0.000 1.083 146 L CA 1.062 55.982 54.840 0.133 0.000 0.752 146 L CB -0.371 41.796 42.059 0.180 0.000 0.899 146 L HN 0.196 nan 8.230 nan 0.000 0.433 147 L N -0.981 120.297 121.223 0.092 0.000 2.141 147 L HA -0.183 4.158 4.340 0.002 0.000 0.209 147 L C 2.724 179.611 176.870 0.027 0.000 1.094 147 L CA 0.800 55.682 54.840 0.069 0.000 0.763 147 L CB -0.402 41.712 42.059 0.093 0.000 0.908 147 L HN 0.347 nan 8.230 nan 0.000 0.437 148 Q N -0.290 119.522 119.800 0.020 0.000 2.187 148 Q HA -0.034 4.307 4.340 0.002 0.000 0.199 148 Q C 2.276 178.248 176.000 -0.046 0.000 0.957 148 Q CA 1.243 57.039 55.803 -0.010 0.000 0.857 148 Q CB 0.051 28.784 28.738 -0.008 0.000 0.929 148 Q HN 0.547 nan 8.270 nan 0.000 0.453 149 I N -0.250 120.286 120.570 -0.056 0.000 2.193 149 I HA -0.199 3.972 4.170 0.002 0.000 0.240 149 I C 2.162 178.174 176.117 -0.176 0.000 1.084 149 I CA 0.849 62.073 61.300 -0.127 0.000 1.365 149 I CB -0.135 37.783 38.000 -0.137 0.000 1.064 149 I HN -0.069 nan 8.210 nan 0.000 0.410 150 V N -0.365 119.462 119.914 -0.145 0.000 2.649 150 V HA -0.013 4.108 4.120 0.002 0.000 0.248 150 V C 0.855 176.893 176.094 -0.093 0.000 1.054 150 V CA 0.433 62.644 62.300 -0.147 0.000 1.073 150 V CB -0.663 31.104 31.823 -0.094 0.000 0.699 150 V HN 0.419 nan 8.190 nan 0.000 0.463 151 R N -0.461 120.007 120.500 -0.053 0.000 3.188 151 R HA -0.139 4.202 4.340 0.002 0.000 0.247 151 R C -2.300 173.986 176.300 -0.024 0.000 0.918 151 R CA 0.504 56.583 56.100 -0.035 0.000 0.629 151 R CB -2.072 28.198 30.300 -0.051 0.000 1.087 151 R HN 0.458 nan 8.270 nan 0.000 0.462 152 P HA 0.091 nan 4.420 nan 0.000 0.276 152 P C 0.169 177.481 177.300 0.020 0.000 1.252 152 P CA -0.310 62.800 63.100 0.017 0.000 0.802 152 P CB 0.712 32.442 31.700 0.049 0.000 1.035 153 D N 0.324 120.741 120.400 0.029 0.000 2.213 153 D HA 0.014 4.655 4.640 0.002 0.000 0.205 153 D C 0.579 176.889 176.300 0.018 0.000 0.961 153 D CA 1.180 55.193 54.000 0.022 0.000 0.853 153 D CB 0.499 41.316 40.800 0.029 0.000 0.967 153 D HN 0.389 nan 8.370 nan 0.000 0.496 154 R N 0.040 120.565 120.500 0.042 0.000 2.725 154 R HA 0.591 4.932 4.340 0.002 0.000 0.277 154 R C -1.263 175.034 176.300 -0.005 0.000 0.987 154 R CA -0.644 55.434 56.100 -0.036 0.000 0.901 154 R CB 3.258 33.511 30.300 -0.078 0.000 1.207 154 R HN -0.176 nan 8.270 nan 0.000 0.463 155 V N 3.351 123.171 119.914 -0.155 0.000 2.656 155 V HA 0.610 4.731 4.120 0.002 0.000 0.307 155 V C -1.593 174.325 176.094 -0.294 0.000 1.051 155 V CA -0.676 61.595 62.300 -0.049 0.000 0.893 155 V CB 1.591 33.458 31.823 0.074 0.000 0.999 155 V HN 0.558 nan 8.190 nan 0.000 0.426 156 F N 6.323 126.178 119.950 -0.158 0.000 2.469 156 F HA 0.738 5.266 4.527 0.001 0.000 0.332 156 F C -0.344 175.246 175.800 -0.350 0.000 1.103 156 F CA -0.766 57.163 58.000 -0.118 0.000 0.979 156 F CB 1.651 40.612 39.000 -0.065 0.000 1.137 156 F HN 0.325 nan 8.300 nan 0.000 0.463 157 F N 0.270 120.312 119.950 0.153 0.000 2.588 157 F HA 0.660 5.188 4.527 0.001 0.000 0.310 157 F C 0.501 176.378 175.800 0.129 0.000 1.082 157 F CA -1.167 56.909 58.000 0.126 0.000 0.929 157 F CB 2.057 41.091 39.000 0.057 0.000 1.254 157 F HN 0.562 nan 8.300 nan 0.000 0.455 158 G N 0.871 109.861 108.800 0.318 0.000 2.420 158 G HA2 0.276 4.236 3.960 0.002 0.000 0.284 158 G HA3 0.276 4.236 3.960 0.002 0.000 0.284 158 G C 0.267 175.302 174.900 0.226 0.000 1.177 158 G CA -0.359 44.880 45.100 0.232 0.000 0.841 158 G HN 0.832 nan 8.290 nan 0.000 0.527 159 E N 0.573 120.897 120.200 0.207 0.000 2.418 159 E HA -0.113 4.238 4.350 0.002 0.000 0.197 159 E C 2.087 178.833 176.600 0.244 0.000 1.026 159 E CA 0.477 57.032 56.400 0.258 0.000 0.862 159 E CB 0.196 30.037 29.700 0.235 0.000 0.799 159 E HN 0.668 nan 8.360 nan 0.000 0.518 160 K N 1.255 121.765 120.400 0.183 0.000 2.074 160 K HA -0.145 4.176 4.320 0.002 0.000 0.209 160 K C 0.332 177.045 176.600 0.188 0.000 1.048 160 K CA 1.319 57.699 56.287 0.155 0.000 0.926 160 K CB 0.222 32.797 32.500 0.126 0.000 0.713 160 K HN -0.056 nan 8.250 nan 0.000 0.444 161 D N 0.511 121.037 120.400 0.211 0.000 2.781 161 D HA -0.010 4.631 4.640 0.002 0.000 0.254 161 D C -0.026 176.393 176.300 0.198 0.000 1.213 161 D CA -0.172 53.962 54.000 0.223 0.000 0.994 161 D CB 0.425 41.370 40.800 0.242 0.000 1.019 161 D HN 0.229 nan 8.370 nan 0.000 0.514 162 Y N 1.896 122.249 120.300 0.088 0.000 2.128 162 Y HA -0.296 4.255 4.550 0.001 0.000 0.284 162 Y C 2.490 178.382 175.900 -0.013 0.000 1.154 162 Y CA 1.970 60.094 58.100 0.040 0.000 1.149 162 Y CB 0.224 38.706 38.460 0.037 0.000 0.976 162 Y HN 0.214 nan 8.280 nan 0.000 0.505 163 Q N -0.105 119.726 119.800 0.052 0.000 2.124 163 Q HA -0.311 4.030 4.340 0.002 0.000 0.202 163 Q C 2.402 178.201 176.000 -0.335 0.000 0.977 163 Q CA 1.959 57.670 55.803 -0.154 0.000 0.850 163 Q CB -0.267 28.424 28.738 -0.078 0.000 0.901 163 Q HN 0.718 nan 8.270 nan 0.000 0.429 164 Q N -0.000 119.725 119.800 -0.125 0.000 2.084 164 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 164 Q C 2.137 177.945 176.000 -0.320 0.000 0.978 164 Q CA 1.465 57.201 55.803 -0.112 0.000 0.844 164 Q CB -0.190 28.654 28.738 0.176 0.000 0.898 164 Q HN 0.456 nan 8.270 nan 0.000 0.426 165 L N 0.259 121.300 121.223 -0.304 0.000 2.017 165 L HA -0.137 4.204 4.340 0.002 0.000 0.208 165 L C 2.178 178.780 176.870 -0.447 0.000 1.073 165 L CA 1.545 56.148 54.840 -0.395 0.000 0.745 165 L CB -0.671 41.231 42.059 -0.262 0.000 0.894 165 L HN 0.141 nan 8.230 nan 0.000 0.432 166 V N -0.215 119.396 119.914 -0.505 0.000 2.343 166 V HA -0.306 3.815 4.120 0.002 0.000 0.247 166 V C 2.614 178.492 176.094 -0.361 0.000 1.051 166 V CA 2.070 64.109 62.300 -0.435 0.000 1.036 166 V CB -0.623 30.941 31.823 -0.432 0.000 0.654 166 V HN 0.464 nan 8.190 nan 0.000 0.451 167 L N -0.697 120.287 121.223 -0.399 0.000 2.131 167 L HA -0.150 4.191 4.340 0.002 0.000 0.210 167 L C 2.390 179.062 176.870 -0.330 0.000 1.092 167 L CA 1.060 55.679 54.840 -0.367 0.000 0.759 167 L CB -0.452 41.337 42.059 -0.449 0.000 0.903 167 L HN 0.263 nan 8.230 nan 0.000 0.435 168 I N -0.251 120.083 120.570 -0.394 0.000 2.315 168 I HA -0.215 3.956 4.170 0.002 0.000 0.248 168 I C 2.603 178.549 176.117 -0.285 0.000 1.117 168 I CA 1.369 62.432 61.300 -0.395 0.000 1.404 168 I CB -1.047 36.519 38.000 -0.723 0.000 1.071 168 I HN 0.288 nan 8.210 nan 0.000 0.419 169 R N 0.397 120.732 120.500 -0.275 0.000 2.120 169 R HA -0.159 4.182 4.340 0.002 0.000 0.234 169 R C 2.209 178.398 176.300 -0.185 0.000 1.123 169 R CA 1.062 57.044 56.100 -0.196 0.000 0.975 169 R CB -0.205 29.985 30.300 -0.183 0.000 0.866 169 R HN 0.528 nan 8.270 nan 0.000 0.446 170 Q N 0.388 120.057 119.800 -0.219 0.000 2.079 170 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 170 Q C 2.187 178.027 176.000 -0.267 0.000 0.974 170 Q CA 1.045 56.717 55.803 -0.218 0.000 0.840 170 Q CB -0.133 28.469 28.738 -0.226 0.000 0.898 170 Q HN 0.189 nan 8.270 nan 0.000 0.430 171 L N 0.217 121.266 121.223 -0.292 0.000 2.012 171 L HA -0.172 4.169 4.340 0.002 0.000 0.210 171 L C 2.121 178.837 176.870 -0.256 0.000 1.073 171 L CA 1.547 56.167 54.840 -0.366 0.000 0.748 171 L CB -0.542 41.373 42.059 -0.241 0.000 0.891 171 L HN -0.029 nan 8.230 nan 0.000 0.431 172 V N 0.181 120.011 119.914 -0.140 0.000 2.343 172 V HA -0.287 3.834 4.120 0.002 0.000 0.247 172 V C 2.802 178.867 176.094 -0.049 0.000 1.051 172 V CA 1.697 63.964 62.300 -0.055 0.000 1.036 172 V CB -1.293 30.502 31.823 -0.046 0.000 0.654 172 V HN 0.651 nan 8.190 nan 0.000 0.451 173 A N -0.020 122.747 122.820 -0.088 0.000 1.873 173 A HA -0.221 4.100 4.320 0.002 0.000 0.215 173 A C 1.969 179.522 177.584 -0.051 0.000 1.186 173 A CA 1.948 53.946 52.037 -0.065 0.000 0.616 173 A CB -0.625 18.326 19.000 -0.082 0.000 0.823 173 A HN 0.539 nan 8.150 nan 0.000 0.442 174 D N -0.853 119.472 120.400 -0.124 0.000 2.178 174 D HA -0.049 4.592 4.640 0.002 0.000 0.202 174 D C 1.133 177.496 176.300 0.105 0.000 0.974 174 D CA 0.920 54.856 54.000 -0.108 0.000 0.841 174 D CB -0.310 40.312 40.800 -0.296 0.000 0.953 174 D HN 0.638 nan 8.370 nan 0.000 0.478 175 F N -0.236 119.702 119.950 -0.021 0.000 2.664 175 F HA 0.121 4.649 4.527 0.002 0.000 0.303 175 F C 0.021 175.813 175.800 -0.014 0.000 1.092 175 F CA -0.670 57.321 58.000 -0.015 0.000 1.305 175 F CB -0.194 38.799 39.000 -0.011 0.000 1.054 175 F HN -0.198 nan 8.300 nan 0.000 0.565 176 N N 1.153 119.941 118.700 0.147 0.000 2.735 176 N HA -0.204 4.537 4.740 0.002 0.000 0.248 176 N C -0.664 174.887 175.510 0.068 0.000 1.083 176 N CA 0.172 53.268 53.050 0.077 0.000 0.703 176 N CB -1.676 36.847 38.487 0.060 0.000 1.005 176 N HN 0.258 nan 8.380 nan 0.000 0.550 177 L N 0.048 121.319 121.223 0.081 0.000 2.455 177 L HA 0.114 4.455 4.340 0.002 0.000 0.272 177 L C 0.845 177.735 176.870 0.032 0.000 1.174 177 L CA 0.056 54.934 54.840 0.064 0.000 0.869 177 L CB 0.344 42.450 42.059 0.078 0.000 1.130 177 L HN 0.126 nan 8.230 nan 0.000 0.474 178 D N 3.647 124.061 120.400 0.023 0.000 2.558 178 D HA 0.341 4.981 4.640 0.002 0.000 0.221 178 D C -0.934 175.371 176.300 0.008 0.000 1.143 178 D CA 0.135 54.141 54.000 0.011 0.000 1.010 178 D CB 0.448 41.252 40.800 0.005 0.000 1.068 178 D HN 0.179 nan 8.370 nan 0.000 0.511 179 V N 1.523 121.440 119.914 0.006 0.000 3.000 179 V HA 0.714 4.835 4.120 0.002 0.000 0.300 179 V C -1.306 174.780 176.094 -0.014 0.000 1.251 179 V CA -0.702 61.600 62.300 0.003 0.000 0.972 179 V CB 1.881 33.717 31.823 0.021 0.000 1.065 179 V HN 0.413 nan 8.190 nan 0.000 0.431 180 A N 5.254 128.053 122.820 -0.035 0.000 2.301 180 A HA 0.761 5.082 4.320 0.002 0.000 0.298 180 A C -0.548 176.976 177.584 -0.101 0.000 1.185 180 A CA -0.378 51.621 52.037 -0.062 0.000 0.830 180 A CB 1.172 20.131 19.000 -0.069 0.000 1.112 180 A HN 1.161 nan 8.150 nan 0.000 0.508 181 V N 3.744 123.607 119.914 -0.085 0.000 2.383 181 V HA 0.292 4.413 4.120 0.002 0.000 0.275 181 V C -0.159 175.853 176.094 -0.137 0.000 1.036 181 V CA -0.297 61.959 62.300 -0.073 0.000 0.889 181 V CB 1.220 33.026 31.823 -0.030 0.000 0.985 181 V HN 0.589 nan 8.190 nan 0.000 0.459 182 V N 4.663 124.413 119.914 -0.273 0.000 2.347 182 V HA 0.592 4.713 4.120 0.002 0.000 0.280 182 V C 0.798 176.856 176.094 -0.061 0.000 1.021 182 V CA -0.408 61.721 62.300 -0.284 0.000 0.847 182 V CB 1.531 32.918 31.823 -0.728 0.000 0.990 182 V HN 0.925 nan 8.190 nan 0.000 0.444 183 G N 3.834 112.653 108.800 0.032 0.000 2.353 183 G HA2 0.535 4.496 3.960 0.002 0.000 0.284 183 G HA3 0.535 4.496 3.960 0.002 0.000 0.284 183 G C -0.731 174.256 174.900 0.145 0.000 1.172 183 G CA -0.265 44.903 45.100 0.113 0.000 0.854 183 G HN 0.537 nan 8.290 nan 0.000 0.485 184 V N 4.711 124.736 119.914 0.185 0.000 2.459 184 V HA 0.321 4.442 4.120 0.002 0.000 0.295 184 V C -1.972 174.209 176.094 0.145 0.000 1.029 184 V CA -1.631 60.775 62.300 0.176 0.000 0.874 184 V CB 2.124 34.069 31.823 0.204 0.000 0.985 184 V HN 0.599 nan 8.190 nan 0.000 0.438 185 P HA 0.086 nan 4.420 nan 0.000 0.268 185 P C -0.010 177.343 177.300 0.089 0.000 1.208 185 P CA 0.036 63.193 63.100 0.095 0.000 0.777 185 P CB 0.190 31.933 31.700 0.071 0.000 0.875 186 T N 1.949 116.551 114.554 0.079 0.000 2.853 186 T HA 0.124 4.475 4.350 0.002 0.000 0.298 186 T C 0.303 175.029 174.700 0.044 0.000 0.978 186 T CA -0.073 62.066 62.100 0.066 0.000 1.152 186 T CB -0.158 68.744 68.868 0.056 0.000 0.914 186 T HN 0.044 nan 8.240 nan 0.000 0.539 187 V N 6.154 126.092 119.914 0.040 0.000 2.498 187 V HA 0.373 4.494 4.120 0.002 0.000 0.279 187 V C 0.603 176.694 176.094 -0.004 0.000 1.048 187 V CA -0.304 62.011 62.300 0.024 0.000 0.967 187 V CB 0.852 32.696 31.823 0.035 0.000 0.988 187 V HN 0.741 nan 8.190 nan 0.000 0.473 188 R N 2.746 123.241 120.500 -0.009 0.000 2.803 188 R HA 0.506 4.847 4.340 0.002 0.000 0.276 188 R C -0.603 175.679 176.300 -0.030 0.000 0.978 188 R CA -0.971 55.114 56.100 -0.024 0.000 0.939 188 R CB 1.861 32.153 30.300 -0.012 0.000 1.179 188 R HN 0.596 nan 8.270 nan 0.000 0.472 189 E N 0.700 120.875 120.200 -0.042 0.000 2.416 189 E HA 0.029 4.380 4.350 0.002 0.000 0.254 189 E C 0.948 177.534 176.600 -0.024 0.000 1.241 189 E CA 0.201 56.578 56.400 -0.038 0.000 0.969 189 E CB 0.634 30.306 29.700 -0.045 0.000 0.999 189 E HN 0.763 nan 8.360 nan 0.000 0.481 190 A N 1.585 124.393 122.820 -0.020 0.000 1.986 190 A HA -0.224 4.097 4.320 0.002 0.000 0.220 190 A C 1.247 178.822 177.584 -0.014 0.000 1.171 190 A CA 2.213 54.242 52.037 -0.014 0.000 0.640 190 A CB -0.447 18.545 19.000 -0.013 0.000 0.811 190 A HN 0.577 nan 8.150 nan 0.000 0.451 191 D N -2.888 117.502 120.400 -0.017 0.000 2.328 191 D HA 0.316 4.957 4.640 0.002 0.000 0.221 191 D C 1.133 177.424 176.300 -0.015 0.000 1.072 191 D CA 0.967 54.957 54.000 -0.016 0.000 0.850 191 D CB -0.329 40.461 40.800 -0.017 0.000 0.922 191 D HN 0.767 nan 8.370 nan 0.000 0.516 192 G N 0.177 108.968 108.800 -0.016 0.000 2.232 192 G HA2 -0.256 3.705 3.960 0.002 0.000 0.226 192 G HA3 -0.256 3.705 3.960 0.002 0.000 0.226 192 G C 0.021 174.910 174.900 -0.019 0.000 0.996 192 G CA -0.057 45.036 45.100 -0.013 0.000 0.626 192 G HN 0.440 nan 8.290 nan 0.000 0.509 193 L N 2.481 123.688 121.223 -0.026 0.000 2.559 193 L HA 0.611 4.952 4.340 0.002 0.000 0.274 193 L C 1.042 177.886 176.870 -0.044 0.000 1.205 193 L CA 0.363 55.182 54.840 -0.035 0.000 0.907 193 L CB 0.162 42.196 42.059 -0.042 0.000 1.153 193 L HN 1.049 nan 8.230 nan 0.000 0.490 194 A N 7.007 129.804 122.820 -0.038 0.000 2.488 194 A HA 0.270 4.591 4.320 0.002 0.000 0.249 194 A C 0.409 177.940 177.584 -0.089 0.000 1.083 194 A CA -0.338 51.675 52.037 -0.041 0.000 0.768 194 A CB -0.205 18.786 19.000 -0.015 0.000 1.017 194 A HN 0.838 nan 8.150 nan 0.000 0.496 195 M N 2.376 121.896 119.600 -0.133 0.000 2.239 195 M HA 0.289 4.770 4.480 0.002 0.000 0.348 195 M C 0.511 176.593 176.300 -0.364 0.000 1.239 195 M CA 0.677 55.794 55.300 -0.306 0.000 1.114 195 M CB 0.691 33.051 32.600 -0.399 0.000 1.641 195 M HN 0.794 nan 8.290 nan 0.000 0.453 196 S N 0.488 115.932 115.700 -0.428 0.000 2.537 196 S HA 0.315 4.786 4.470 0.002 0.000 0.271 196 S C 0.628 175.164 174.600 -0.107 0.000 1.148 196 S CA -0.431 57.674 58.200 -0.159 0.000 0.868 196 S CB 1.447 64.626 63.200 -0.036 0.000 1.115 196 S HN 0.783 nan 8.310 nan 0.000 0.461 197 S N 3.084 118.879 115.700 0.158 0.000 2.447 197 S HA -0.015 4.456 4.470 0.002 0.000 0.233 197 S C 1.439 175.950 174.600 -0.149 0.000 1.006 197 S CA 0.471 58.727 58.200 0.092 0.000 0.957 197 S CB -0.364 62.916 63.200 0.133 0.000 0.773 197 S HN 0.728 nan 8.310 nan 0.000 0.507 198 R N 1.112 121.564 120.500 -0.081 0.000 2.275 198 R HA 0.208 4.549 4.340 0.002 0.000 0.199 198 R C 1.216 177.423 176.300 -0.154 0.000 0.989 198 R CA 0.452 56.490 56.100 -0.103 0.000 1.016 198 R CB -0.240 30.115 30.300 0.092 0.000 0.918 198 R HN 0.374 nan 8.270 nan 0.000 0.473 199 N N 1.318 119.928 118.700 -0.151 0.000 2.364 199 N HA -0.179 4.562 4.740 0.002 0.000 0.183 199 N C 1.587 177.002 175.510 -0.159 0.000 1.022 199 N CA 0.966 53.942 53.050 -0.124 0.000 0.883 199 N CB -0.205 38.207 38.487 -0.126 0.000 0.965 199 N HN 0.357 nan 8.380 nan 0.000 0.438 200 R N -0.017 120.308 120.500 -0.291 0.000 2.241 200 R HA -0.105 4.236 4.340 0.002 0.000 0.224 200 R C 0.676 176.831 176.300 -0.241 0.000 1.101 200 R CA 0.995 56.914 56.100 -0.301 0.000 0.995 200 R CB -0.676 29.372 30.300 -0.420 0.000 0.870 200 R HN 0.393 nan 8.270 nan 0.000 0.463 201 Y N 1.043 121.329 120.300 -0.023 0.000 2.466 201 Y HA 0.276 4.827 4.550 0.002 0.000 0.272 201 Y C 0.531 176.420 175.900 -0.017 0.000 1.169 201 Y CA -0.725 57.363 58.100 -0.020 0.000 1.285 201 Y CB 0.438 38.886 38.460 -0.019 0.000 1.078 201 Y HN -0.112 nan 8.280 nan 0.000 0.523 202 L N 1.940 123.211 121.223 0.080 0.000 2.276 202 L HA 0.210 4.551 4.340 0.002 0.000 0.286 202 L C -0.151 176.736 176.870 0.029 0.000 1.061 202 L CA -0.936 53.930 54.840 0.045 0.000 0.807 202 L CB 0.656 42.722 42.059 0.011 0.000 1.177 202 L HN 0.199 nan 8.230 nan 0.000 0.429 203 D N 3.123 123.540 120.400 0.028 0.000 2.411 203 D HA 0.207 4.848 4.640 0.002 0.000 0.251 203 D C -2.002 174.302 176.300 0.007 0.000 1.201 203 D CA -1.776 52.235 54.000 0.018 0.000 0.996 203 D CB 0.265 41.075 40.800 0.017 0.000 1.101 203 D HN 0.119 nan 8.370 nan 0.000 0.504 204 P HA -0.217 nan 4.420 nan 0.000 0.216 204 P C 1.227 178.525 177.300 -0.003 0.000 1.157 204 P CA 2.781 65.880 63.100 -0.002 0.000 0.880 204 P CB -0.119 31.580 31.700 -0.002 0.000 0.791 205 A N -0.624 122.195 122.820 -0.001 0.000 1.877 205 A HA -0.267 4.054 4.320 0.002 0.000 0.216 205 A C 2.233 179.816 177.584 -0.002 0.000 1.186 205 A CA 1.762 53.798 52.037 -0.002 0.000 0.620 205 A CB -1.358 17.642 19.000 -0.000 0.000 0.822 205 A HN 0.209 nan 8.150 nan 0.000 0.443 206 Q N -1.210 118.590 119.800 0.001 0.000 2.124 206 Q HA -0.199 4.141 4.340 0.002 0.000 0.202 206 Q C 2.306 178.304 176.000 -0.004 0.000 0.977 206 Q CA 1.569 57.372 55.803 0.001 0.000 0.850 206 Q CB -0.193 28.550 28.738 0.008 0.000 0.901 206 Q HN 0.551 nan 8.270 nan 0.000 0.429 207 R N 1.200 121.696 120.500 -0.005 0.000 2.091 207 R HA -0.119 4.222 4.340 0.002 0.000 0.238 207 R C 1.909 178.201 176.300 -0.014 0.000 1.136 207 R CA 1.807 57.899 56.100 -0.013 0.000 0.959 207 R CB -0.777 29.514 30.300 -0.015 0.000 0.856 207 R HN 0.245 nan 8.270 nan 0.000 0.437 208 A N -0.084 122.730 122.820 -0.011 0.000 1.969 208 A HA 0.074 4.395 4.320 0.002 0.000 0.218 208 A C 2.283 179.861 177.584 -0.011 0.000 1.169 208 A CA 1.545 53.576 52.037 -0.011 0.000 0.635 208 A CB -0.797 18.198 19.000 -0.008 0.000 0.810 208 A HN 0.478 nan 8.150 nan 0.000 0.445 209 A N -0.473 122.342 122.820 -0.009 0.000 2.067 209 A HA 0.382 4.703 4.320 0.002 0.000 0.217 209 A C 2.272 179.849 177.584 -0.012 0.000 1.156 209 A CA 1.293 53.324 52.037 -0.010 0.000 0.683 209 A CB -0.655 18.340 19.000 -0.008 0.000 0.808 209 A HN 0.951 nan 8.150 nan 0.000 0.455 210 A N -0.508 122.304 122.820 -0.014 0.000 2.121 210 A HA 0.044 4.365 4.320 0.002 0.000 0.218 210 A C 2.074 179.646 177.584 -0.019 0.000 1.154 210 A CA 1.330 53.357 52.037 -0.017 0.000 0.679 210 A CB -0.778 18.210 19.000 -0.019 0.000 0.795 210 A HN 0.693 nan 8.150 nan 0.000 0.458 211 V N -0.298 119.606 119.914 -0.017 0.000 2.720 211 V HA -0.159 3.961 4.120 0.002 0.000 0.256 211 V C 2.600 178.685 176.094 -0.014 0.000 1.082 211 V CA 1.908 64.198 62.300 -0.016 0.000 1.101 211 V CB -0.659 31.156 31.823 -0.015 0.000 0.693 211 V HN 0.601 nan 8.190 nan 0.000 0.479 212 A N -0.365 122.447 122.820 -0.013 0.000 2.024 212 A HA -0.142 4.179 4.320 0.002 0.000 0.220 212 A C 2.003 179.580 177.584 -0.012 0.000 1.164 212 A CA 1.946 53.977 52.037 -0.011 0.000 0.643 212 A CB -0.471 18.523 19.000 -0.011 0.000 0.806 212 A HN 0.530 nan 8.150 nan 0.000 0.451 213 L N 0.481 121.694 121.223 -0.017 0.000 2.005 213 L HA -0.159 4.182 4.340 0.002 0.000 0.207 213 L C 3.058 179.921 176.870 -0.012 0.000 1.072 213 L CA 2.419 57.247 54.840 -0.019 0.000 0.744 213 L CB -0.855 41.188 42.059 -0.027 0.000 0.895 213 L HN 0.552 nan 8.230 nan 0.000 0.433 214 S N -0.691 115.003 115.700 -0.010 0.000 2.383 214 S HA -0.144 4.326 4.470 0.002 0.000 0.227 214 S C 2.139 176.741 174.600 0.003 0.000 1.026 214 S CA 0.811 59.008 58.200 -0.004 0.000 0.981 214 S CB -0.817 62.379 63.200 -0.006 0.000 0.818 214 S HN 0.315 nan 8.310 nan 0.000 0.472 215 A N 2.104 124.924 122.820 -0.001 0.000 1.933 215 A HA 0.321 4.642 4.320 0.002 0.000 0.218 215 A C 2.518 180.108 177.584 0.010 0.000 1.175 215 A CA 1.677 53.715 52.037 0.003 0.000 0.628 215 A CB -1.406 17.592 19.000 -0.004 0.000 0.814 215 A HN 0.846 nan 8.150 nan 0.000 0.444 216 A N -0.339 122.485 122.820 0.006 0.000 1.930 216 A HA 0.018 4.339 4.320 0.002 0.000 0.217 216 A C 2.163 179.758 177.584 0.018 0.000 1.175 216 A CA 1.396 53.439 52.037 0.010 0.000 0.627 216 A CB -0.498 18.504 19.000 0.003 0.000 0.815 216 A HN 0.464 nan 8.150 nan 0.000 0.443 217 L N -0.232 120.999 121.223 0.014 0.000 2.072 217 L HA -0.132 4.209 4.340 0.002 0.000 0.205 217 L C 3.025 179.915 176.870 0.033 0.000 1.079 217 L CA 1.825 56.673 54.840 0.014 0.000 0.752 217 L CB -0.887 41.173 42.059 0.002 0.000 0.906 217 L HN 0.646 nan 8.230 nan 0.000 0.436 218 T N -2.728 111.856 114.554 0.051 0.000 2.951 218 T HA -0.045 4.306 4.350 0.002 0.000 0.268 218 T C 1.904 176.716 174.700 0.186 0.000 1.073 218 T CA 0.818 62.986 62.100 0.113 0.000 1.134 218 T CB -0.208 68.719 68.868 0.097 0.000 0.884 218 T HN 0.278 nan 8.240 nan 0.000 0.479 219 A N 1.947 124.827 122.820 0.100 0.000 1.873 219 A HA 0.368 4.689 4.320 0.002 0.000 0.215 219 A C 2.848 180.497 177.584 0.107 0.000 1.186 219 A CA 1.759 53.852 52.037 0.093 0.000 0.616 219 A CB -1.435 17.591 19.000 0.044 0.000 0.823 219 A HN 0.734 nan 8.150 nan 0.000 0.442 220 A N -0.047 122.814 122.820 0.068 0.000 1.902 220 A HA 0.128 4.449 4.320 0.002 0.000 0.217 220 A C 2.498 180.102 177.584 0.032 0.000 1.181 220 A CA 2.167 54.230 52.037 0.044 0.000 0.623 220 A CB -1.047 17.966 19.000 0.023 0.000 0.818 220 A HN 1.108 nan 8.150 nan 0.000 0.443 221 A N -1.023 121.807 122.820 0.017 0.000 1.972 221 A HA -0.162 4.159 4.320 0.002 0.000 0.219 221 A C 1.924 179.407 177.584 -0.168 0.000 1.169 221 A CA 1.995 53.981 52.037 -0.084 0.000 0.635 221 A CB -0.748 18.172 19.000 -0.133 0.000 0.810 221 A HN 0.699 nan 8.150 nan 0.000 0.446 222 H N -1.133 117.946 119.070 0.015 0.000 2.465 222 H HA 0.326 4.882 4.556 0.001 0.000 0.289 222 H C 2.300 177.667 175.328 0.065 0.000 1.022 222 H CA 0.927 56.999 56.048 0.039 0.000 1.340 222 H CB -0.038 29.744 29.762 0.033 0.000 1.437 222 H HN 0.490 nan 8.280 nan 0.000 0.539 223 A N 0.928 123.833 122.820 0.142 0.000 2.067 223 A HA 0.019 4.340 4.320 0.002 0.000 0.219 223 A C 2.379 180.002 177.584 0.065 0.000 1.158 223 A CA 1.022 53.116 52.037 0.095 0.000 0.661 223 A CB -0.803 18.238 19.000 0.067 0.000 0.801 223 A HN 0.441 nan 8.150 nan 0.000 0.452 224 A N 0.187 123.034 122.820 0.044 0.000 2.131 224 A HA -0.123 4.198 4.320 0.002 0.000 0.220 224 A C 2.290 179.896 177.584 0.037 0.000 1.158 224 A CA 2.220 54.271 52.037 0.024 0.000 0.665 224 A CB -1.344 17.653 19.000 -0.005 0.000 0.795 224 A HN 0.789 nan 8.150 nan 0.000 0.460 225 T N -2.743 111.853 114.554 0.070 0.000 2.929 225 T HA 0.112 4.463 4.350 0.002 0.000 0.271 225 T C 1.503 176.226 174.700 0.039 0.000 1.085 225 T CA 1.315 63.463 62.100 0.080 0.000 1.125 225 T CB -0.325 68.627 68.868 0.141 0.000 0.874 225 T HN 0.620 nan 8.240 nan 0.000 0.494 226 A N 0.769 123.610 122.820 0.034 0.000 2.307 226 A HA 0.670 4.991 4.320 0.002 0.000 0.218 226 A C 1.229 178.821 177.584 0.014 0.000 1.228 226 A CA 0.219 52.267 52.037 0.017 0.000 0.857 226 A CB -0.719 18.291 19.000 0.017 0.000 0.897 226 A HN 1.339 nan 8.150 nan 0.000 0.495 227 G N -2.739 106.070 108.800 0.016 0.000 2.479 227 G HA2 0.329 4.290 3.960 0.002 0.000 0.686 227 G HA3 0.329 4.290 3.960 0.002 0.000 0.686 227 G C 0.695 175.601 174.900 0.010 0.000 1.295 227 G CA -0.244 44.862 45.100 0.011 0.000 0.922 227 G HN 1.155 nan 8.290 nan 0.000 0.582 228 A N -0.607 122.217 122.820 0.007 0.000 1.877 228 A HA 0.001 4.322 4.320 0.002 0.000 0.216 228 A C 2.315 179.904 177.584 0.009 0.000 1.186 228 A CA 2.767 54.807 52.037 0.006 0.000 0.620 228 A CB -0.557 18.445 19.000 0.004 0.000 0.822 228 A HN 1.353 nan 8.150 nan 0.000 0.443 229 Q N -0.153 119.652 119.800 0.009 0.000 2.084 229 Q HA -0.055 4.286 4.340 0.002 0.000 0.202 229 Q C 2.045 178.052 176.000 0.012 0.000 0.978 229 Q CA 2.183 57.992 55.803 0.010 0.000 0.844 229 Q CB -0.584 28.159 28.738 0.008 0.000 0.898 229 Q HN 0.565 nan 8.270 nan 0.000 0.426 230 A N 0.235 123.063 122.820 0.014 0.000 1.877 230 A HA -0.070 4.251 4.320 0.002 0.000 0.216 230 A C 2.299 179.896 177.584 0.021 0.000 1.186 230 A CA 1.927 53.975 52.037 0.018 0.000 0.620 230 A CB -1.249 17.763 19.000 0.020 0.000 0.822 230 A HN 0.527 nan 8.150 nan 0.000 0.443 231 A N -0.347 122.485 122.820 0.020 0.000 1.877 231 A HA -0.048 4.273 4.320 0.002 0.000 0.216 231 A C 2.205 179.801 177.584 0.019 0.000 1.186 231 A CA 1.532 53.582 52.037 0.021 0.000 0.620 231 A CB -0.616 18.392 19.000 0.013 0.000 0.822 231 A HN 0.469 nan 8.150 nan 0.000 0.443 232 L N -0.557 120.676 121.223 0.017 0.000 2.056 232 L HA -0.180 4.160 4.340 0.002 0.000 0.207 232 L C 2.048 178.929 176.870 0.018 0.000 1.078 232 L CA 1.479 56.330 54.840 0.018 0.000 0.749 232 L CB -0.617 41.453 42.059 0.018 0.000 0.901 232 L HN 0.318 nan 8.230 nan 0.000 0.433 233 D N 0.039 120.449 120.400 0.017 0.000 2.178 233 D HA -0.125 4.516 4.640 0.002 0.000 0.202 233 D C 2.190 178.500 176.300 0.016 0.000 0.974 233 D CA 1.332 55.341 54.000 0.015 0.000 0.841 233 D CB 0.005 40.813 40.800 0.013 0.000 0.953 233 D HN 0.306 nan 8.370 nan 0.000 0.478 234 A N 1.113 123.944 122.820 0.020 0.000 1.898 234 A HA -0.022 4.299 4.320 0.002 0.000 0.216 234 A C 2.326 179.922 177.584 0.019 0.000 1.181 234 A CA 2.063 54.113 52.037 0.022 0.000 0.620 234 A CB -0.689 18.330 19.000 0.031 0.000 0.819 234 A HN 0.227 nan 8.150 nan 0.000 0.442 235 A N -0.156 122.675 122.820 0.020 0.000 1.902 235 A HA -0.160 4.161 4.320 0.002 0.000 0.217 235 A C 2.189 179.780 177.584 0.012 0.000 1.181 235 A CA 2.141 54.187 52.037 0.016 0.000 0.623 235 A CB -0.437 18.573 19.000 0.017 0.000 0.818 235 A HN 0.471 nan 8.150 nan 0.000 0.443 236 R N 0.147 120.655 120.500 0.013 0.000 2.115 236 R HA 0.019 4.360 4.340 0.002 0.000 0.230 236 R C 2.050 178.355 176.300 0.008 0.000 1.111 236 R CA 1.793 57.899 56.100 0.011 0.000 0.976 236 R CB -0.742 29.566 30.300 0.013 0.000 0.870 236 R HN 0.385 nan 8.270 nan 0.000 0.445 237 A N -0.337 122.489 122.820 0.009 0.000 1.930 237 A HA -0.044 4.277 4.320 0.002 0.000 0.217 237 A C 2.239 179.825 177.584 0.005 0.000 1.175 237 A CA 1.546 53.587 52.037 0.007 0.000 0.627 237 A CB -0.502 18.503 19.000 0.008 0.000 0.815 237 A HN 0.182 nan 8.150 nan 0.000 0.443 238 V N 0.015 119.932 119.914 0.005 0.000 2.358 238 V HA -0.224 3.897 4.120 0.002 0.000 0.246 238 V C 2.537 178.630 176.094 -0.001 0.000 1.047 238 V CA 1.857 64.158 62.300 0.002 0.000 1.035 238 V CB -0.754 31.071 31.823 0.004 0.000 0.658 238 V HN 0.557 nan 8.190 nan 0.000 0.452 239 L N -0.229 120.993 121.223 -0.001 0.000 2.083 239 L HA -0.169 4.172 4.340 0.002 0.000 0.209 239 L C 2.273 179.140 176.870 -0.004 0.000 1.083 239 L CA 1.449 56.286 54.840 -0.005 0.000 0.752 239 L CB -0.680 41.375 42.059 -0.007 0.000 0.899 239 L HN 0.311 nan 8.230 nan 0.000 0.433 240 D N 0.096 120.495 120.400 -0.001 0.000 2.264 240 D HA -0.097 4.544 4.640 0.002 0.000 0.208 240 D C 1.993 178.292 176.300 -0.001 0.000 0.966 240 D CA 1.261 55.261 54.000 -0.000 0.000 0.864 240 D CB 0.140 40.941 40.800 0.002 0.000 0.933 240 D HN 0.318 nan 8.370 nan 0.000 0.499 241 A N 0.036 122.855 122.820 -0.001 0.000 2.251 241 A HA 0.425 4.746 4.320 0.002 0.000 0.209 241 A C 1.108 178.690 177.584 -0.003 0.000 1.187 241 A CA 0.210 52.246 52.037 -0.002 0.000 0.823 241 A CB 0.076 19.076 19.000 -0.001 0.000 0.846 241 A HN 0.131 nan 8.150 nan 0.000 0.486 242 A N 2.023 124.840 122.820 -0.005 0.000 2.320 242 A HA 0.573 4.894 4.320 0.002 0.000 0.287 242 A C -2.391 175.190 177.584 -0.006 0.000 1.181 242 A CA -1.547 50.486 52.037 -0.006 0.000 0.831 242 A CB -0.032 18.963 19.000 -0.008 0.000 1.102 242 A HN 0.254 nan 8.150 nan 0.000 0.513 243 P HA 0.256 nan 4.420 nan 0.000 0.276 243 P C 0.691 177.988 177.300 -0.005 0.000 1.253 243 P CA 1.094 64.191 63.100 -0.005 0.000 0.766 243 P CB 0.908 32.606 31.700 -0.004 0.000 0.845 244 G N 2.088 110.885 108.800 -0.005 0.000 2.176 244 G HA2 -0.177 3.784 3.960 0.002 0.000 0.252 244 G HA3 -0.177 3.784 3.960 0.002 0.000 0.252 244 G C -0.176 174.719 174.900 -0.007 0.000 1.024 244 G CA -0.183 44.914 45.100 -0.005 0.000 0.755 244 G HN 0.530 nan 8.290 nan 0.000 0.507 245 V N 0.581 120.489 119.914 -0.009 0.000 2.334 245 V HA 0.731 4.852 4.120 0.002 0.000 0.281 245 V C 0.582 176.667 176.094 -0.015 0.000 1.016 245 V CA -0.240 62.052 62.300 -0.014 0.000 0.832 245 V CB 1.460 33.273 31.823 -0.016 0.000 0.999 245 V HN 1.093 nan 8.190 nan 0.000 0.439 246 A N 5.654 128.463 122.820 -0.018 0.000 2.294 246 A HA 0.664 4.985 4.320 0.002 0.000 0.316 246 A C -0.181 177.386 177.584 -0.028 0.000 1.359 246 A CA -0.406 51.620 52.037 -0.017 0.000 0.956 246 A CB 0.501 19.494 19.000 -0.012 0.000 1.155 246 A HN 0.640 nan 8.150 nan 0.000 0.544 247 V N 3.316 123.214 119.914 -0.026 0.000 2.529 247 V HA -0.001 4.120 4.120 0.002 0.000 0.292 247 V C 1.237 177.312 176.094 -0.032 0.000 1.028 247 V CA 0.478 62.755 62.300 -0.040 0.000 1.074 247 V CB 0.938 32.748 31.823 -0.022 0.000 0.958 247 V HN 1.044 nan 8.190 nan 0.000 0.481 248 D N 3.470 123.826 120.400 -0.074 0.000 2.232 248 D HA 0.018 4.659 4.640 0.002 0.000 0.220 248 D C 0.123 176.464 176.300 0.068 0.000 0.982 248 D CA 1.259 55.240 54.000 -0.032 0.000 0.892 248 D CB 0.350 41.083 40.800 -0.112 0.000 1.040 248 D HN 0.627 nan 8.370 nan 0.000 0.463 249 Y N -1.370 118.937 120.300 0.012 0.000 2.581 249 Y HA 0.609 5.160 4.550 0.001 0.000 0.337 249 Y C -1.875 174.032 175.900 0.013 0.000 1.108 249 Y CA -1.756 56.352 58.100 0.013 0.000 1.033 249 Y CB 0.916 39.387 38.460 0.017 0.000 1.318 249 Y HN -0.122 nan 8.280 nan 0.000 0.459 250 L N 2.615 124.001 121.223 0.271 0.000 2.504 250 L HA 0.633 4.974 4.340 0.002 0.000 0.265 250 L C -1.606 175.365 176.870 0.168 0.000 0.975 250 L CA -0.238 54.707 54.840 0.176 0.000 0.864 250 L CB 1.728 43.832 42.059 0.075 0.000 1.212 250 L HN 0.878 nan 8.230 nan 0.000 0.416 251 E N 3.861 124.167 120.200 0.177 0.000 2.314 251 E HA 0.492 4.843 4.350 0.002 0.000 0.272 251 E C -1.782 174.849 176.600 0.052 0.000 0.884 251 E CA -1.023 55.428 56.400 0.085 0.000 0.753 251 E CB 3.008 32.728 29.700 0.032 0.000 1.213 251 E HN 0.416 nan 8.360 nan 0.000 0.432 252 L N 2.991 124.228 121.223 0.024 0.000 2.287 252 L HA 0.480 4.821 4.340 0.002 0.000 0.287 252 L C -0.872 175.996 176.870 -0.002 0.000 1.022 252 L CA 0.042 54.886 54.840 0.006 0.000 0.814 252 L CB 0.563 42.625 42.059 0.004 0.000 1.217 252 L HN 0.486 nan 8.230 nan 0.000 0.420 253 R N 2.449 122.945 120.500 -0.007 0.000 2.836 253 R HA 0.339 4.680 4.340 0.002 0.000 0.269 253 R C -1.295 175.005 176.300 -0.001 0.000 1.010 253 R CA -1.145 54.953 56.100 -0.004 0.000 0.930 253 R CB 1.524 31.826 30.300 0.003 0.000 1.218 253 R HN 0.683 nan 8.270 nan 0.000 0.473 254 D N 0.658 121.061 120.400 0.004 0.000 2.390 254 D HA -0.034 4.607 4.640 0.002 0.000 0.236 254 D C 1.599 177.922 176.300 0.038 0.000 1.189 254 D CA -0.041 53.965 54.000 0.010 0.000 0.887 254 D CB 0.742 41.545 40.800 0.006 0.000 1.198 254 D HN 0.546 nan 8.370 nan 0.000 0.444 255 I N -0.177 120.422 120.570 0.048 0.000 2.423 255 I HA -0.008 4.163 4.170 0.002 0.000 0.254 255 I C 1.704 177.933 176.117 0.186 0.000 1.151 255 I CA 1.368 62.742 61.300 0.123 0.000 1.421 255 I CB -0.506 37.559 38.000 0.107 0.000 1.079 255 I HN 0.381 nan 8.210 nan 0.000 0.431 256 G N 0.621 109.466 108.800 0.075 0.000 2.985 256 G HA2 0.242 4.203 3.960 0.002 0.000 0.209 256 G HA3 0.242 4.203 3.960 0.002 0.000 0.209 256 G C 1.202 176.098 174.900 -0.006 0.000 1.165 256 G CA 0.184 45.294 45.100 0.016 0.000 0.776 256 G HN 0.529 nan 8.290 nan 0.000 0.541 257 L N -1.759 119.484 121.223 0.033 0.000 4.988 257 L HA -0.218 4.123 4.340 0.002 0.000 0.439 257 L C 1.803 178.651 176.870 -0.036 0.000 1.080 257 L CA 0.327 55.169 54.840 0.003 0.000 1.018 257 L CB -1.932 40.121 42.059 -0.011 0.000 1.945 257 L HN 0.359 nan 8.230 nan 0.000 0.782 258 G N 0.640 109.417 108.800 -0.039 0.000 2.489 258 G HA2 0.374 4.335 3.960 0.002 0.000 0.271 258 G HA3 0.374 4.335 3.960 0.002 0.000 0.271 258 G C -1.623 173.256 174.900 -0.036 0.000 1.427 258 G CA 0.198 45.269 45.100 -0.047 0.000 1.057 258 G HN 0.175 nan 8.290 nan 0.000 0.532 259 P HA 0.153 nan 4.420 nan 0.000 0.237 259 P C -0.664 176.623 177.300 -0.022 0.000 1.723 259 P CA 0.571 63.654 63.100 -0.027 0.000 0.882 259 P CB -0.191 31.493 31.700 -0.028 0.000 1.810 260 M N 1.413 121.001 119.600 -0.020 0.000 2.464 260 M HA 0.458 4.939 4.480 0.002 0.000 0.308 260 M C -2.642 173.651 176.300 -0.012 0.000 1.127 260 M CA -2.270 53.022 55.300 -0.015 0.000 0.913 260 M CB 2.372 34.964 32.600 -0.013 0.000 1.689 260 M HN -0.150 nan 8.290 nan 0.000 0.445 261 P HA 0.332 nan 4.420 nan 0.000 0.279 261 P C -0.879 176.417 177.300 -0.006 0.000 1.252 261 P CA -0.691 62.404 63.100 -0.008 0.000 0.811 261 P CB 1.106 32.802 31.700 -0.007 0.000 1.035 262 L N 2.341 123.560 121.223 -0.006 0.000 2.462 262 L HA 0.163 4.503 4.340 0.002 0.000 0.272 262 L C -0.262 176.605 176.870 -0.005 0.000 1.166 262 L CA 0.770 55.606 54.840 -0.005 0.000 0.880 262 L CB -0.875 41.181 42.059 -0.006 0.000 1.142 262 L HN 0.347 nan 8.230 nan 0.000 0.473 263 N N 4.409 123.107 118.700 -0.004 0.000 2.640 263 N HA 0.506 5.247 4.740 0.002 0.000 0.262 263 N C 0.364 175.872 175.510 -0.003 0.000 1.174 263 N CA 0.155 53.203 53.050 -0.003 0.000 0.791 263 N CB 1.246 39.731 38.487 -0.003 0.000 1.279 263 N HN 0.948 nan 8.380 nan 0.000 0.535 264 G N 1.096 109.894 108.800 -0.003 0.000 5.347 264 G HA2 -0.303 3.658 3.960 0.002 0.000 0.299 264 G HA3 -0.303 3.658 3.960 0.002 0.000 0.299 264 G C -0.106 174.789 174.900 -0.009 0.000 1.492 264 G CA -0.164 44.934 45.100 -0.004 0.000 0.991 264 G HN 0.464 nan 8.290 nan 0.000 0.749 265 S N 1.748 117.443 115.700 -0.009 0.000 2.499 265 S HA 0.677 5.148 4.470 0.002 0.000 0.279 265 S C 0.570 175.161 174.600 -0.016 0.000 1.219 265 S CA 0.430 58.621 58.200 -0.014 0.000 1.062 265 S CB 1.306 64.501 63.200 -0.008 0.000 0.978 265 S HN 1.608 nan 8.310 nan 0.000 0.489 266 G N 1.716 110.498 108.800 -0.031 0.000 2.911 266 G HA2 0.726 4.687 3.960 0.002 0.000 0.299 266 G HA3 0.726 4.687 3.960 0.002 0.000 0.299 266 G C -1.600 173.250 174.900 -0.082 0.000 1.283 266 G CA -0.748 44.330 45.100 -0.036 0.000 0.805 266 G HN 0.509 nan 8.290 nan 0.000 0.548 267 R N -1.068 119.375 120.500 -0.097 0.000 2.574 267 R HA 0.629 4.970 4.340 0.002 0.000 0.288 267 R C -1.773 174.466 176.300 -0.101 0.000 1.004 267 R CA -0.643 55.348 56.100 -0.181 0.000 0.895 267 R CB 1.663 31.753 30.300 -0.351 0.000 1.191 267 R HN 0.513 nan 8.270 nan 0.000 0.444 268 L N 5.291 126.461 121.223 -0.088 0.000 2.272 268 L HA 0.588 4.929 4.340 0.002 0.000 0.289 268 L C -1.688 175.179 176.870 -0.004 0.000 1.032 268 L CA -0.301 54.523 54.840 -0.026 0.000 0.810 268 L CB 1.060 43.108 42.059 -0.019 0.000 1.205 268 L HN 0.605 nan 8.230 nan 0.000 0.422 269 L N 5.890 127.152 121.223 0.066 0.000 2.346 269 L HA 0.798 5.139 4.340 0.002 0.000 0.274 269 L C -0.462 176.518 176.870 0.183 0.000 1.007 269 L CA -0.586 54.339 54.840 0.142 0.000 0.818 269 L CB 1.924 44.130 42.059 0.244 0.000 1.284 269 L HN 0.423 nan 8.230 nan 0.000 0.424 270 V N 1.420 121.370 119.914 0.060 0.000 3.007 270 V HA 0.983 5.104 4.120 0.002 0.000 0.311 270 V C -1.394 174.495 176.094 -0.342 0.000 1.120 270 V CA -0.266 61.967 62.300 -0.111 0.000 0.980 270 V CB 2.143 33.926 31.823 -0.066 0.000 1.033 270 V HN 0.916 nan 8.190 nan 0.000 0.429 271 A N 4.079 126.535 122.820 -0.607 0.000 2.459 271 A HA 1.041 5.362 4.320 0.002 0.000 0.296 271 A C -0.668 176.713 177.584 -0.337 0.000 1.039 271 A CA 0.058 51.767 52.037 -0.546 0.000 0.698 271 A CB 1.706 20.142 19.000 -0.941 0.000 1.261 271 A HN 2.251 nan 8.150 nan 0.000 0.405 272 A N 1.945 124.655 122.820 -0.185 0.000 2.587 272 A HA 0.871 5.192 4.320 0.002 0.000 0.293 272 A C -0.763 176.779 177.584 -0.069 0.000 1.087 272 A CA -0.735 51.234 52.037 -0.113 0.000 0.692 272 A CB 1.320 20.269 19.000 -0.084 0.000 1.291 272 A HN 0.810 nan 8.150 nan 0.000 0.407 273 R N -0.095 120.377 120.500 -0.046 0.000 2.460 273 R HA 0.655 4.996 4.340 0.002 0.000 0.303 273 R C -1.707 174.583 176.300 -0.017 0.000 0.968 273 R CA -0.621 55.464 56.100 -0.025 0.000 0.889 273 R CB 1.528 31.817 30.300 -0.019 0.000 1.123 273 R HN 0.450 nan 8.270 nan 0.000 0.455 274 L N 2.669 123.888 121.223 -0.007 0.000 2.388 274 L HA 0.370 4.711 4.340 0.002 0.000 0.267 274 L C 0.761 177.634 176.870 0.005 0.000 0.995 274 L CA 0.271 55.110 54.840 -0.002 0.000 0.864 274 L CB 1.605 43.665 42.059 0.001 0.000 1.216 274 L HN 0.992 nan 8.230 nan 0.000 0.430 275 G N 2.257 111.058 108.800 0.000 0.000 2.536 275 G HA2 -0.375 3.586 3.960 0.002 0.000 0.280 275 G HA3 -0.375 3.586 3.960 0.002 0.000 0.280 275 G C 0.716 175.613 174.900 -0.004 0.000 1.152 275 G CA 0.493 45.593 45.100 -0.000 0.000 0.970 275 G HN 0.681 nan 8.290 nan 0.000 0.549 276 T N -1.936 112.614 114.554 -0.007 0.000 3.069 276 T HA 0.453 4.804 4.350 0.002 0.000 0.252 276 T C 0.836 175.533 174.700 -0.006 0.000 1.053 276 T CA 1.355 63.445 62.100 -0.017 0.000 0.964 276 T CB 0.178 69.021 68.868 -0.041 0.000 1.005 276 T HN 0.819 nan 8.240 nan 0.000 0.532 277 T N 2.989 117.554 114.554 0.018 0.000 2.729 277 T HA 0.394 4.745 4.350 0.002 0.000 0.296 277 T C -0.198 174.519 174.700 0.029 0.000 0.928 277 T CA -0.545 61.584 62.100 0.050 0.000 1.045 277 T CB 1.143 70.066 68.868 0.091 0.000 0.902 277 T HN 0.275 nan 8.240 nan 0.000 0.500 278 R N 3.877 124.394 120.500 0.028 0.000 2.221 278 R HA 0.503 4.844 4.340 0.002 0.000 0.327 278 R C -0.799 175.504 176.300 0.006 0.000 1.033 278 R CA -0.444 55.656 56.100 0.001 0.000 0.887 278 R CB 0.265 30.560 30.300 -0.008 0.000 1.057 278 R HN 0.584 nan 8.270 nan 0.000 0.455 279 L N 5.675 126.887 121.223 -0.018 0.000 2.331 279 L HA 0.569 4.910 4.340 0.002 0.000 0.275 279 L C -0.575 176.267 176.870 -0.046 0.000 1.022 279 L CA -0.997 53.832 54.840 -0.018 0.000 0.812 279 L CB 1.631 43.678 42.059 -0.021 0.000 1.257 279 L HN 0.499 nan 8.230 nan 0.000 0.435 280 L N 1.370 122.581 121.223 -0.021 0.000 2.354 280 L HA 0.698 5.039 4.340 0.002 0.000 0.264 280 L C -1.285 175.586 176.870 0.001 0.000 1.008 280 L CA -0.617 54.210 54.840 -0.022 0.000 0.819 280 L CB 2.309 44.388 42.059 0.033 0.000 1.339 280 L HN 0.494 nan 8.230 nan 0.000 0.420 281 D N 0.530 120.932 120.400 0.003 0.000 2.648 281 D HA 0.441 5.082 4.640 0.002 0.000 0.244 281 D C -1.854 174.461 176.300 0.024 0.000 1.244 281 D CA -0.345 53.664 54.000 0.015 0.000 0.772 281 D CB 2.476 43.274 40.800 -0.005 0.000 1.379 281 D HN 0.704 nan 8.370 nan 0.000 0.428 282 N N 0.569 119.278 118.700 0.015 0.000 2.708 282 N HA 0.714 5.454 4.740 0.002 0.000 0.257 282 N C -1.661 173.813 175.510 -0.060 0.000 1.373 282 N CA -0.788 52.250 53.050 -0.021 0.000 0.843 282 N CB 1.886 40.356 38.487 -0.028 0.000 1.503 282 N HN 0.411 nan 8.380 nan 0.000 0.504 283 I N -0.551 119.955 120.570 -0.105 0.000 2.908 283 I HA 0.705 4.875 4.170 0.002 0.000 0.300 283 I C -1.093 174.934 176.117 -0.149 0.000 1.385 283 I CA -1.026 60.213 61.300 -0.102 0.000 1.004 283 I CB 2.061 40.029 38.000 -0.054 0.000 1.309 283 I HN 0.960 nan 8.210 nan 0.000 0.449 284 A N 7.086 129.823 122.820 -0.138 0.000 2.425 284 A HA 0.626 4.947 4.320 0.002 0.000 0.249 284 A C -0.674 176.848 177.584 -0.103 0.000 1.084 284 A CA 0.081 52.037 52.037 -0.134 0.000 0.781 284 A CB 0.170 19.114 19.000 -0.094 0.000 1.019 284 A HN 0.518 nan 8.150 nan 0.000 0.490 285 I N 1.393 121.908 120.570 -0.091 0.000 2.619 285 I HA 0.312 4.483 4.170 0.002 0.000 0.292 285 I C -0.494 175.589 176.117 -0.058 0.000 1.100 285 I CA -0.200 61.055 61.300 -0.074 0.000 1.043 285 I CB 2.150 40.115 38.000 -0.058 0.000 1.239 285 I HN 0.757 nan 8.210 nan 0.000 0.420 286 E N 5.853 126.020 120.200 -0.055 0.000 2.155 286 E HA 0.440 4.791 4.350 0.002 0.000 0.264 286 E C -0.850 175.738 176.600 -0.020 0.000 0.886 286 E CA -0.785 55.594 56.400 -0.035 0.000 0.752 286 E CB 2.571 32.249 29.700 -0.037 0.000 1.133 286 E HN 0.294 nan 8.360 nan 0.000 0.414 287 I N 2.122 122.686 120.570 -0.010 0.000 2.371 287 I HA 0.160 4.331 4.170 0.002 0.000 0.290 287 I C 1.515 177.638 176.117 0.010 0.000 1.028 287 I CA 0.552 61.852 61.300 0.000 0.000 1.345 287 I CB 0.292 38.291 38.000 -0.001 0.000 1.407 287 I HN 0.957 nan 8.210 nan 0.000 0.501 288 G N 5.006 113.818 108.800 0.020 0.000 2.267 288 G HA2 -0.258 3.703 3.960 0.002 0.000 0.257 288 G HA3 -0.258 3.703 3.960 0.002 0.000 0.257 288 G C 0.577 175.506 174.900 0.048 0.000 0.998 288 G CA 0.299 45.416 45.100 0.027 0.000 0.620 288 G HN 0.555 nan 8.290 nan 0.000 0.529 289 T N 1.373 115.955 114.554 0.048 0.000 2.856 289 T HA 0.573 4.924 4.350 0.002 0.000 0.292 289 T C -0.290 174.490 174.700 0.133 0.000 0.980 289 T CA -0.102 62.040 62.100 0.070 0.000 1.091 289 T CB 1.544 70.427 68.868 0.026 0.000 0.936 289 T HN 0.383 nan 8.240 nan 0.000 0.503 290 F N 0.000 119.939 119.950 -0.018 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 290 F CB 0.000 39.002 39.000 0.004 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574