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 3a6j_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYQ NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.614 176.600 0.024 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 S N 0.167 115.897 115.700 0.051 0.000 2.573 4 S HA 0.304 4.774 4.470 -0.001 0.000 0.277 4 S C 1.163 175.788 174.600 0.042 0.000 1.346 4 S CA 0.373 58.628 58.200 0.092 0.000 1.034 4 S CB 0.495 63.790 63.200 0.158 0.000 0.879 4 S HN 1.792 nan 8.310 nan 0.000 0.528 5 V N 2.147 122.042 119.914 -0.031 0.000 3.647 5 V HA 0.462 4.582 4.120 -0.001 0.000 0.279 5 V C -0.046 175.893 176.094 -0.258 0.000 1.314 5 V CA -0.110 62.083 62.300 -0.178 0.000 1.125 5 V CB -1.129 30.515 31.823 -0.299 0.000 0.907 5 V HN 0.634 nan 8.190 nan 0.000 0.434 6 F N 0.104 120.069 119.950 0.025 0.000 2.411 6 F HA 0.498 5.025 4.527 -0.001 0.000 0.355 6 F C 1.501 177.326 175.800 0.040 0.000 1.117 6 F CA -0.196 57.821 58.000 0.029 0.000 1.139 6 F CB 1.708 40.718 39.000 0.017 0.000 1.120 6 F HN -0.201 nan 8.300 nan 0.000 0.493 7 V N 3.461 123.498 119.914 0.205 0.000 2.324 7 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 7 V C 2.361 178.514 176.094 0.098 0.000 1.060 7 V CA 2.451 64.839 62.300 0.147 0.000 1.042 7 V CB -1.120 30.757 31.823 0.091 0.000 0.650 7 V HN 1.069 nan 8.190 nan 0.000 0.450 8 G N -0.693 108.176 108.800 0.115 0.000 2.479 8 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 8 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 8 G C 1.309 176.244 174.900 0.059 0.000 1.115 8 G CA 0.719 45.855 45.100 0.060 0.000 0.757 8 G HN 0.634 nan 8.290 nan 0.000 0.560 9 E N -0.489 119.772 120.200 0.101 0.000 2.479 9 E HA 0.231 4.581 4.350 -0.001 0.000 0.193 9 E C 0.373 177.016 176.600 0.073 0.000 1.049 9 E CA -0.323 56.124 56.400 0.078 0.000 0.870 9 E CB 0.310 30.070 29.700 0.102 0.000 0.944 9 E HN 0.351 nan 8.360 nan 0.000 0.492 10 L N 1.062 122.334 121.223 0.083 0.000 2.387 10 L HA 0.283 4.623 4.340 -0.001 0.000 0.266 10 L C 0.851 177.760 176.870 0.065 0.000 1.059 10 L CA -0.846 54.039 54.840 0.076 0.000 0.801 10 L CB 1.217 43.346 42.059 0.118 0.000 1.223 10 L HN -0.027 nan 8.230 nan 0.000 0.456 11 T N -3.400 111.178 114.554 0.039 0.000 2.874 11 T HA 0.078 4.427 4.350 -0.001 0.000 0.281 11 T C 1.166 175.909 174.700 0.072 0.000 0.994 11 T CA -0.715 61.400 62.100 0.024 0.000 1.015 11 T CB 0.957 69.774 68.868 -0.085 0.000 1.028 11 T HN 0.805 nan 8.240 nan 0.000 0.523 12 W N 1.057 122.368 121.300 0.019 0.000 2.392 12 W HA -0.018 4.642 4.660 -0.000 0.000 0.279 12 W C 0.954 177.517 176.519 0.073 0.000 1.225 12 W CA 0.436 57.801 57.345 0.034 0.000 1.233 12 W CB -0.767 28.689 29.460 -0.008 0.000 1.122 12 W HN 0.497 nan 8.180 nan 0.000 0.561 13 K N 1.414 121.433 120.400 -0.635 0.000 2.062 13 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 13 K C 1.831 178.294 176.600 -0.228 0.000 1.051 13 K CA 1.639 57.536 56.287 -0.650 0.000 0.941 13 K CB -0.567 31.469 32.500 -0.773 0.000 0.719 13 K HN 0.335 nan 8.250 nan 0.000 0.440 14 E N -0.132 119.986 120.200 -0.137 0.000 2.077 14 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 14 E C 1.968 178.576 176.600 0.014 0.000 0.989 14 E CA 1.057 57.425 56.400 -0.053 0.000 0.800 14 E CB -0.244 29.443 29.700 -0.022 0.000 0.746 14 E HN 0.276 nan 8.360 nan 0.000 0.452 15 Y N 1.851 122.130 120.300 -0.034 0.000 2.145 15 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 15 Y C 2.253 178.151 175.900 -0.003 0.000 1.145 15 Y CA 1.912 60.008 58.100 -0.005 0.000 1.148 15 Y CB -0.057 38.414 38.460 0.018 0.000 0.981 15 Y HN -0.024 nan 8.280 nan 0.000 0.507 16 E N 0.047 120.277 120.200 0.050 0.000 2.058 16 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 16 E C 2.276 178.813 176.600 -0.105 0.000 0.997 16 E CA 1.280 57.674 56.400 -0.009 0.000 0.801 16 E CB -0.357 29.431 29.700 0.147 0.000 0.746 16 E HN 0.577 nan 8.360 nan 0.000 0.450 17 A N 1.280 124.044 122.820 -0.094 0.000 1.902 17 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 17 A C 2.135 179.647 177.584 -0.121 0.000 1.181 17 A CA 1.202 53.182 52.037 -0.095 0.000 0.623 17 A CB -0.406 18.542 19.000 -0.087 0.000 0.818 17 A HN 0.119 nan 8.150 nan 0.000 0.443 18 R N -0.484 119.920 120.500 -0.160 0.000 2.115 18 R HA -0.049 4.290 4.340 -0.001 0.000 0.230 18 R C 2.023 178.190 176.300 -0.221 0.000 1.111 18 R CA 1.379 57.373 56.100 -0.176 0.000 0.976 18 R CB -1.083 29.112 30.300 -0.175 0.000 0.870 18 R HN 0.454 nan 8.270 nan 0.000 0.445 19 V N 0.782 120.510 119.914 -0.310 0.000 2.488 19 V HA -0.070 4.050 4.120 -0.001 0.000 0.246 19 V C 2.452 178.455 176.094 -0.151 0.000 1.046 19 V CA 1.382 63.522 62.300 -0.267 0.000 1.053 19 V CB -0.653 30.972 31.823 -0.330 0.000 0.679 19 V HN 0.248 nan 8.190 nan 0.000 0.458 20 A N 0.495 123.242 122.820 -0.122 0.000 1.940 20 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 20 A C 2.359 179.902 177.584 -0.069 0.000 1.176 20 A CA 1.913 53.907 52.037 -0.071 0.000 0.631 20 A CB -0.733 18.236 19.000 -0.052 0.000 0.814 20 A HN 0.588 nan 8.150 nan 0.000 0.446 21 A N -1.066 121.705 122.820 -0.082 0.000 2.186 21 A HA 0.361 4.681 4.320 -0.001 0.000 0.219 21 A C 1.649 179.192 177.584 -0.069 0.000 1.159 21 A CA 1.435 53.430 52.037 -0.070 0.000 0.680 21 A CB -1.478 17.477 19.000 -0.075 0.000 0.787 21 A HN 2.226 nan 8.150 nan 0.000 0.467 22 G N -2.873 105.877 108.800 -0.082 0.000 2.825 22 G HA2 0.277 4.237 3.960 -0.001 0.000 0.684 22 G HA3 0.277 4.237 3.960 -0.001 0.000 0.684 22 G C 0.525 175.370 174.900 -0.093 0.000 1.528 22 G CA 0.749 45.800 45.100 -0.082 0.000 0.963 22 G HN 2.096 nan 8.290 nan 0.000 0.577 23 D N -2.630 117.705 120.400 -0.107 0.000 3.076 23 D HA -0.070 4.569 4.640 -0.001 0.000 0.218 23 D C 1.939 178.147 176.300 -0.153 0.000 1.156 23 D CA 2.245 56.176 54.000 -0.114 0.000 0.921 23 D CB -1.804 38.958 40.800 -0.064 0.000 1.113 23 D HN 2.246 nan 8.370 nan 0.000 0.418 24 C N 0.648 119.843 119.300 -0.175 0.000 2.632 24 C HA 0.565 5.025 4.460 -0.001 0.000 0.415 24 C C 0.836 175.674 174.990 -0.253 0.000 1.332 24 C CA 0.182 59.090 59.018 -0.184 0.000 1.874 24 C CB 0.142 27.771 27.740 -0.185 0.000 2.596 24 C HN 0.754 nan 8.230 nan 0.000 0.590 25 V N 8.319 128.096 119.914 -0.229 0.000 2.394 25 V HA 0.395 4.514 4.120 -0.001 0.000 0.282 25 V C 0.199 176.188 176.094 -0.175 0.000 1.031 25 V CA -0.203 61.919 62.300 -0.297 0.000 0.881 25 V CB 1.238 32.927 31.823 -0.223 0.000 0.982 25 V HN 0.738 nan 8.190 nan 0.000 0.451 26 L N 5.845 126.970 121.223 -0.164 0.000 2.325 26 L HA 0.670 5.009 4.340 -0.001 0.000 0.278 26 L C -0.279 176.580 176.870 -0.017 0.000 1.023 26 L CA -0.410 54.407 54.840 -0.040 0.000 0.811 26 L CB 1.783 43.864 42.059 0.036 0.000 1.249 26 L HN 0.496 nan 8.230 nan 0.000 0.431 27 M N 4.365 123.969 119.600 0.007 0.000 2.395 27 M HA 0.463 4.942 4.480 -0.001 0.000 0.307 27 M C -1.408 174.918 176.300 0.043 0.000 1.091 27 M CA -0.663 54.648 55.300 0.018 0.000 0.919 27 M CB 2.793 35.381 32.600 -0.020 0.000 1.662 27 M HN 0.280 nan 8.290 nan 0.000 0.440 28 L N 5.308 126.566 121.223 0.059 0.000 2.372 28 L HA 0.660 4.999 4.340 -0.001 0.000 0.273 28 L C -2.779 174.133 176.870 0.069 0.000 0.989 28 L CA -1.480 53.404 54.840 0.072 0.000 0.841 28 L CB 1.719 43.828 42.059 0.083 0.000 1.225 28 L HN 0.297 nan 8.230 nan 0.000 0.414 29 P HA 0.277 nan 4.420 nan 0.000 0.276 29 P C -1.262 176.088 177.300 0.084 0.000 1.230 29 P CA -0.158 62.983 63.100 0.070 0.000 0.776 29 P CB 1.234 32.976 31.700 0.069 0.000 0.888 30 V N 3.607 123.583 119.914 0.103 0.000 2.349 30 V HA 0.611 4.730 4.120 -0.001 0.000 0.284 30 V C 0.758 176.951 176.094 0.165 0.000 1.014 30 V CA -0.140 62.235 62.300 0.125 0.000 0.826 30 V CB 1.061 32.965 31.823 0.136 0.000 1.009 30 V HN 0.758 nan 8.190 nan 0.000 0.431 31 G N 2.929 111.805 108.800 0.126 0.000 3.247 31 G HA2 0.980 4.940 3.960 -0.001 0.000 0.163 31 G HA3 0.980 4.940 3.960 -0.001 0.000 0.163 31 G C -0.435 174.489 174.900 0.040 0.000 1.206 31 G CA -0.097 45.083 45.100 0.134 0.000 0.918 31 G HN 1.260 nan 8.290 nan 0.000 0.625 32 A N -2.090 120.683 122.820 -0.078 0.000 2.522 32 A HA 0.549 4.869 4.320 -0.001 0.000 0.291 32 A C -2.266 175.202 177.584 -0.194 0.000 1.039 32 A CA -0.461 51.436 52.037 -0.233 0.000 0.643 32 A CB 1.041 19.619 19.000 -0.702 0.000 1.310 32 A HN 1.502 nan 8.150 nan 0.000 0.436 33 L N 1.022 122.130 121.223 -0.192 0.000 2.318 33 L HA 0.792 5.132 4.340 -0.001 0.000 0.277 33 L C -0.249 176.613 176.870 -0.014 0.000 1.008 33 L CA 0.254 55.020 54.840 -0.122 0.000 0.846 33 L CB 0.796 42.755 42.059 -0.166 0.000 1.220 33 L HN 0.793 nan 8.230 nan 0.000 0.423 34 E N 2.495 122.744 120.200 0.081 0.000 2.343 34 E HA 0.363 4.713 4.350 -0.001 0.000 0.278 34 E C -1.311 175.414 176.600 0.209 0.000 0.910 34 E CA -0.848 55.627 56.400 0.125 0.000 0.757 34 E CB 1.553 31.342 29.700 0.148 0.000 1.218 34 E HN 0.652 nan 8.360 nan 0.000 0.435 35 Q N 1.967 121.809 119.800 0.069 0.000 2.349 35 Q HA 0.089 4.429 4.340 -0.001 0.000 0.287 35 Q C -0.975 175.017 176.000 -0.013 0.000 1.044 35 Q CA 0.823 56.644 55.803 0.031 0.000 0.918 35 Q CB 0.400 29.064 28.738 -0.123 0.000 1.242 35 Q HN 0.509 nan 8.270 nan 0.000 0.405 36 H N 1.743 120.781 119.070 -0.053 0.000 2.624 36 H HA 0.491 5.046 4.556 -0.001 0.000 0.233 36 H C 0.205 175.430 175.328 -0.173 0.000 1.376 36 H CA 0.406 56.347 56.048 -0.178 0.000 1.137 36 H CB 0.643 30.283 29.762 -0.204 0.000 1.867 36 H HN 1.112 nan 8.280 nan 0.000 0.547 37 G N -0.398 108.395 108.800 -0.012 0.000 2.741 37 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.222 37 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.222 37 G C 0.456 175.510 174.900 0.255 0.000 1.364 37 G CA -0.021 45.148 45.100 0.116 0.000 0.866 37 G HN 0.668 nan 8.290 nan 0.000 0.555 38 H N 0.237 119.417 119.070 0.183 0.000 2.535 38 H HA -0.011 4.545 4.556 -0.001 0.000 0.273 38 H C 2.062 177.481 175.328 0.152 0.000 0.983 38 H CA 1.028 57.166 56.048 0.149 0.000 1.238 38 H CB 0.162 30.014 29.762 0.150 0.000 1.412 38 H HN 0.662 nan 8.280 nan 0.000 0.562 39 H N -0.961 118.204 119.070 0.158 0.000 2.622 39 H HA 0.264 4.819 4.556 -0.001 0.000 0.269 39 H C 0.408 175.778 175.328 0.071 0.000 0.977 39 H CA -0.061 56.044 56.048 0.096 0.000 1.179 39 H CB 0.455 30.258 29.762 0.069 0.000 1.458 39 H HN 0.165 nan 8.280 nan 0.000 0.531 40 M N 1.141 120.503 119.600 -0.397 0.000 2.619 40 M HA 0.328 4.808 4.480 -0.001 0.000 0.297 40 M C -0.013 176.210 176.300 -0.128 0.000 1.229 40 M CA -1.014 54.115 55.300 -0.284 0.000 0.860 40 M CB 3.109 35.462 32.600 -0.411 0.000 1.741 40 M HN 0.199 nan 8.290 nan 0.000 0.462 41 C N -0.264 118.972 119.300 -0.106 0.000 2.553 41 C HA 0.402 4.861 4.460 -0.001 0.000 0.345 41 C C 1.331 176.274 174.990 -0.078 0.000 1.369 41 C CA -0.605 58.367 59.018 -0.076 0.000 2.447 41 C CB -0.046 27.641 27.740 -0.088 0.000 2.358 41 C HN 1.003 nan 8.230 nan 0.000 0.676 42 M N 1.426 121.002 119.600 -0.041 0.000 2.495 42 M HA 0.066 4.546 4.480 -0.001 0.000 0.237 42 M C 1.336 177.604 176.300 -0.053 0.000 1.131 42 M CA 0.534 55.843 55.300 0.015 0.000 1.032 42 M CB -0.751 31.876 32.600 0.045 0.000 1.513 42 M HN 0.930 nan 8.290 nan 0.000 0.488 43 N N -0.374 118.246 118.700 -0.133 0.000 2.251 43 N HA 0.080 4.820 4.740 -0.001 0.000 0.217 43 N C 0.917 176.317 175.510 -0.183 0.000 1.124 43 N CA -0.313 52.644 53.050 -0.155 0.000 0.843 43 N CB 0.317 38.702 38.487 -0.170 0.000 1.024 43 N HN -0.031 nan 8.380 nan 0.000 0.501 44 V N 1.553 121.299 119.914 -0.279 0.000 2.278 44 V HA -0.297 3.822 4.120 -0.001 0.000 0.251 44 V C 1.547 177.594 176.094 -0.078 0.000 1.062 44 V CA 2.006 64.142 62.300 -0.273 0.000 1.038 44 V CB -0.459 31.002 31.823 -0.603 0.000 0.646 44 V HN 0.419 nan 8.190 nan 0.000 0.447 45 D N -0.684 119.718 120.400 0.004 0.000 2.351 45 D HA -0.078 4.562 4.640 -0.001 0.000 0.216 45 D C 1.829 178.211 176.300 0.136 0.000 0.968 45 D CA 0.802 54.928 54.000 0.210 0.000 0.899 45 D CB 0.091 41.094 40.800 0.338 0.000 0.907 45 D HN 0.396 nan 8.370 nan 0.000 0.514 46 V N 0.082 120.005 119.914 0.016 0.000 2.581 46 V HA -0.019 4.100 4.120 -0.001 0.000 0.240 46 V C 2.493 178.569 176.094 -0.030 0.000 1.054 46 V CA 0.331 62.623 62.300 -0.013 0.000 1.076 46 V CB -0.076 31.699 31.823 -0.080 0.000 0.748 46 V HN 0.123 nan 8.190 nan 0.000 0.474 47 L N -0.236 120.937 121.223 -0.084 0.000 2.012 47 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 47 L C 2.438 179.322 176.870 0.023 0.000 1.073 47 L CA 1.721 56.498 54.840 -0.105 0.000 0.748 47 L CB -0.585 41.303 42.059 -0.285 0.000 0.891 47 L HN 0.308 nan 8.230 nan 0.000 0.431 48 L N -0.200 121.032 121.223 0.016 0.000 1.976 48 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 48 L C -0.052 176.654 176.870 -0.274 0.000 1.071 48 L CA 1.358 56.155 54.840 -0.072 0.000 0.746 48 L CB -2.201 39.855 42.059 -0.005 0.000 0.890 48 L HN 0.243 nan 8.230 nan 0.000 0.432 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 1.457 178.694 177.300 -0.105 0.000 1.148 49 P CA 1.428 64.369 63.100 -0.265 0.000 0.803 49 P CB -0.117 31.560 31.700 -0.039 0.000 0.782 50 T N 0.267 114.810 114.554 -0.018 0.000 2.777 50 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 50 T C 2.104 176.856 174.700 0.087 0.000 1.040 50 T CA 1.655 63.797 62.100 0.070 0.000 1.141 50 T CB -0.748 68.181 68.868 0.102 0.000 0.868 50 T HN 0.085 nan 8.240 nan 0.000 0.444 51 A N 0.925 123.784 122.820 0.066 0.000 1.930 51 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 51 A C 2.561 180.132 177.584 -0.022 0.000 1.175 51 A CA 1.164 53.242 52.037 0.069 0.000 0.627 51 A CB -0.909 18.142 19.000 0.085 0.000 0.815 51 A HN 0.354 nan 8.150 nan 0.000 0.443 52 V N -1.068 118.786 119.914 -0.099 0.000 2.307 52 V HA -0.291 3.828 4.120 -0.001 0.000 0.245 52 V C 2.642 178.674 176.094 -0.105 0.000 1.045 52 V CA 1.930 64.153 62.300 -0.129 0.000 1.024 52 V CB -1.077 30.614 31.823 -0.220 0.000 0.651 52 V HN 0.703 nan 8.190 nan 0.000 0.449 53 C N -0.214 119.030 119.300 -0.092 0.000 2.413 53 C HA -0.202 4.257 4.460 -0.001 0.000 0.276 53 C C 2.844 177.752 174.990 -0.136 0.000 1.236 53 C CA 1.701 60.661 59.018 -0.095 0.000 1.735 53 C CB -0.892 26.811 27.740 -0.061 0.000 2.031 53 C HN 0.603 nan 8.230 nan 0.000 0.474 54 K N 0.441 120.766 120.400 -0.124 0.000 2.032 54 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 54 K C 2.244 178.765 176.600 -0.131 0.000 1.048 54 K CA 1.619 57.791 56.287 -0.192 0.000 0.927 54 K CB -0.207 32.289 32.500 -0.006 0.000 0.712 54 K HN 0.457 nan 8.250 nan 0.000 0.441 55 R N 0.007 120.460 120.500 -0.079 0.000 2.092 55 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 55 R C 2.315 178.569 176.300 -0.076 0.000 1.119 55 R CA 1.185 57.245 56.100 -0.067 0.000 0.970 55 R CB -0.204 30.063 30.300 -0.054 0.000 0.864 55 R HN 0.057 nan 8.270 nan 0.000 0.440 56 V N 0.933 120.794 119.914 -0.090 0.000 2.358 56 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 56 V C 2.396 178.439 176.094 -0.085 0.000 1.047 56 V CA 1.947 64.195 62.300 -0.087 0.000 1.035 56 V CB -0.635 31.127 31.823 -0.101 0.000 0.658 56 V HN 0.408 nan 8.190 nan 0.000 0.452 57 A N -0.282 122.471 122.820 -0.112 0.000 1.940 57 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 57 A C 2.141 179.663 177.584 -0.103 0.000 1.176 57 A CA 1.962 53.926 52.037 -0.122 0.000 0.631 57 A CB -0.465 18.419 19.000 -0.193 0.000 0.814 57 A HN 0.648 nan 8.150 nan 0.000 0.446 58 E N -0.605 119.536 120.200 -0.099 0.000 2.110 58 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 58 E C 2.319 178.888 176.600 -0.052 0.000 0.988 58 E CA 1.026 57.384 56.400 -0.071 0.000 0.804 58 E CB -0.151 29.514 29.700 -0.058 0.000 0.745 58 E HN 0.544 nan 8.360 nan 0.000 0.458 59 R N 0.561 121.031 120.500 -0.050 0.000 2.090 59 R HA -0.008 4.332 4.340 -0.001 0.000 0.228 59 R C 2.441 178.721 176.300 -0.033 0.000 1.110 59 R CA 1.207 57.285 56.100 -0.037 0.000 0.973 59 R CB -0.180 30.099 30.300 -0.035 0.000 0.869 59 R HN 0.321 nan 8.270 nan 0.000 0.440 60 I N -3.442 117.106 120.570 -0.037 0.000 3.956 60 I HA 0.389 4.559 4.170 -0.001 0.000 0.333 60 I C 0.478 176.575 176.117 -0.034 0.000 1.302 60 I CA 0.276 61.560 61.300 -0.027 0.000 1.122 60 I CB 0.718 38.708 38.000 -0.016 0.000 1.013 60 I HN 0.159 nan 8.210 nan 0.000 0.405 61 G N 2.023 110.795 108.800 -0.046 0.000 2.256 61 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.272 61 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.272 61 G C 0.131 174.994 174.900 -0.063 0.000 1.076 61 G CA 0.162 45.231 45.100 -0.051 0.000 0.882 61 G HN 0.943 nan 8.290 nan 0.000 0.497 62 A N -0.855 121.922 122.820 -0.073 0.000 2.282 62 A HA 0.966 5.285 4.320 -0.001 0.000 0.324 62 A C 0.126 177.654 177.584 -0.093 0.000 1.119 62 A CA -0.733 51.255 52.037 -0.082 0.000 0.880 62 A CB 1.169 20.124 19.000 -0.075 0.000 1.294 62 A HN 0.847 nan 8.150 nan 0.000 0.493 63 L N 0.157 121.334 121.223 -0.076 0.000 2.342 63 L HA 0.580 4.919 4.340 -0.001 0.000 0.271 63 L C -1.078 175.753 176.870 -0.065 0.000 1.008 63 L CA -0.983 53.821 54.840 -0.060 0.000 0.818 63 L CB 2.062 44.140 42.059 0.032 0.000 1.296 63 L HN 0.403 nan 8.230 nan 0.000 0.427 64 V N 3.060 122.900 119.914 -0.124 0.000 2.417 64 V HA 0.410 4.530 4.120 -0.001 0.000 0.291 64 V C 0.356 176.502 176.094 0.088 0.000 1.024 64 V CA -0.611 61.637 62.300 -0.087 0.000 0.861 64 V CB 1.586 33.214 31.823 -0.325 0.000 0.985 64 V HN 0.638 nan 8.190 nan 0.000 0.436 65 M N 4.875 124.540 119.600 0.109 0.000 2.247 65 M HA 0.409 4.889 4.480 -0.001 0.000 0.326 65 M C -2.366 174.024 176.300 0.150 0.000 1.134 65 M CA -2.173 53.204 55.300 0.128 0.000 1.136 65 M CB 0.309 32.972 32.600 0.105 0.000 1.454 65 M HN 0.277 nan 8.290 nan 0.000 0.467 66 P HA 0.084 nan 4.420 nan 0.000 0.265 66 P C -0.013 177.336 177.300 0.082 0.000 1.193 66 P CA 0.148 63.302 63.100 0.090 0.000 0.765 66 P CB 0.297 32.029 31.700 0.053 0.000 0.823 67 G N 3.052 111.896 108.800 0.072 0.000 2.539 67 G HA2 0.347 4.307 3.960 -0.001 0.000 0.258 67 G HA3 0.347 4.307 3.960 -0.001 0.000 0.258 67 G C -0.510 174.420 174.900 0.049 0.000 1.202 67 G CA -0.691 44.447 45.100 0.063 0.000 0.851 67 G HN 0.424 nan 8.290 nan 0.000 0.556 68 L N 1.833 123.093 121.223 0.061 0.000 2.315 68 L HA 0.126 4.465 4.340 -0.001 0.000 0.283 68 L C 1.256 178.143 176.870 0.028 0.000 1.089 68 L CA -0.554 54.328 54.840 0.071 0.000 0.833 68 L CB 1.318 43.434 42.059 0.095 0.000 1.170 68 L HN 0.554 nan 8.230 nan 0.000 0.442 69 Q N 2.577 122.372 119.800 -0.008 0.000 2.331 69 Q HA 0.039 4.378 4.340 -0.001 0.000 0.203 69 Q C -0.520 175.219 176.000 -0.435 0.000 0.944 69 Q CA 1.026 56.691 55.803 -0.230 0.000 0.892 69 Q CB 0.122 28.664 28.738 -0.327 0.000 0.983 69 Q HN 0.512 nan 8.270 nan 0.000 0.482 70 Y N -0.545 119.755 120.300 -0.000 0.000 2.376 70 Y HA 0.627 5.176 4.550 -0.000 0.000 0.340 70 Y C 0.738 176.640 175.900 0.003 0.000 0.965 70 Y CA -0.783 57.307 58.100 -0.017 0.000 1.078 70 Y CB 1.950 40.402 38.460 -0.014 0.000 1.193 70 Y HN -0.097 nan 8.280 nan 0.000 0.452 71 G N 0.572 109.432 108.800 0.099 0.000 3.175 71 G HA2 0.295 4.255 3.960 -0.001 0.000 0.255 71 G HA3 0.295 4.255 3.960 -0.001 0.000 0.255 71 G C -1.831 173.183 174.900 0.190 0.000 1.352 71 G CA -0.715 44.476 45.100 0.152 0.000 1.037 71 G HN 0.476 nan 8.290 nan 0.000 0.556 72 Y N 0.801 121.214 120.300 0.189 0.000 2.357 72 Y HA 0.337 4.886 4.550 -0.001 0.000 0.340 72 Y C 1.154 177.181 175.900 0.211 0.000 1.260 72 Y CA -0.127 58.026 58.100 0.088 0.000 1.425 72 Y CB 0.535 39.013 38.460 0.030 0.000 1.326 72 Y HN 0.354 nan 8.280 nan 0.000 0.580 73 K N 2.405 122.195 120.400 -1.017 0.000 2.530 73 K HA -0.007 4.313 4.320 -0.001 0.000 0.280 73 K C 0.162 176.668 176.600 -0.158 0.000 1.004 73 K CA 0.358 56.292 56.287 -0.590 0.000 1.071 73 K CB 0.178 32.207 32.500 -0.786 0.000 0.876 73 K HN 0.586 nan 8.250 nan 0.000 0.487 74 S N 3.006 118.721 115.700 0.025 0.000 2.549 74 S HA -0.012 4.458 4.470 -0.001 0.000 0.283 74 S C -0.380 174.260 174.600 0.066 0.000 1.320 74 S CA -0.574 57.677 58.200 0.085 0.000 1.058 74 S CB 0.409 63.636 63.200 0.044 0.000 0.882 74 S HN 0.302 nan 8.310 nan 0.000 0.498 75 Q N 3.126 122.960 119.800 0.056 0.000 2.282 75 Q HA 0.213 4.553 4.340 -0.001 0.000 0.260 75 Q C 0.928 176.897 176.000 -0.051 0.000 0.964 75 Q CA -0.424 55.422 55.803 0.072 0.000 0.880 75 Q CB 1.509 30.328 28.738 0.135 0.000 1.286 75 Q HN 0.940 nan 8.270 nan 0.000 0.445 76 Q N 2.987 122.747 119.800 -0.068 0.000 2.029 76 Q HA -0.237 4.102 4.340 -0.001 0.000 0.209 76 Q C 0.815 176.595 176.000 -0.367 0.000 0.999 76 Q CA 2.135 57.854 55.803 -0.140 0.000 0.857 76 Q CB 0.181 28.810 28.738 -0.181 0.000 0.926 76 Q HN 0.478 nan 8.270 nan 0.000 0.415 77 K N -0.424 119.596 120.400 -0.634 0.000 2.442 77 K HA -0.087 4.232 4.320 -0.001 0.000 0.198 77 K C 1.405 177.731 176.600 -0.457 0.000 1.044 77 K CA 1.209 56.939 56.287 -0.929 0.000 0.948 77 K CB 0.125 32.164 32.500 -0.770 0.000 0.762 77 K HN 0.333 nan 8.250 nan 0.000 0.472 78 S N -2.769 112.726 115.700 -0.340 0.000 2.817 78 S HA 0.197 4.666 4.470 -0.001 0.000 0.262 78 S C 0.908 175.266 174.600 -0.403 0.000 1.051 78 S CA -0.171 57.784 58.200 -0.408 0.000 1.185 78 S CB 1.424 64.291 63.200 -0.555 0.000 1.152 78 S HN 0.207 nan 8.310 nan 0.000 0.653 79 G N -0.312 108.253 108.800 -0.391 0.000 4.247 79 G HA2 0.505 4.464 3.960 -0.001 0.000 0.231 79 G HA3 0.505 4.464 3.960 -0.001 0.000 0.231 79 G C 0.884 175.464 174.900 -0.534 0.000 1.079 79 G CA 0.048 44.705 45.100 -0.737 0.000 0.850 79 G HN 1.320 nan 8.290 nan 0.000 0.435 80 G N -0.449 108.232 108.800 -0.199 0.000 2.454 80 G HA2 0.356 4.315 3.960 -0.001 0.000 0.225 80 G HA3 0.356 4.315 3.960 -0.001 0.000 0.225 80 G C 1.082 176.148 174.900 0.276 0.000 1.138 80 G CA 1.036 46.146 45.100 0.017 0.000 0.667 80 G HN 2.406 nan 8.290 nan 0.000 0.512 81 G N -0.893 108.004 108.800 0.162 0.000 2.453 81 G HA2 0.338 4.298 3.960 -0.001 0.000 0.665 81 G HA3 0.338 4.298 3.960 -0.001 0.000 0.665 81 G C -0.311 174.746 174.900 0.260 0.000 1.411 81 G CA 0.365 45.656 45.100 0.320 0.000 0.889 81 G HN 1.079 nan 8.290 nan 0.000 0.651 82 N N -0.046 118.795 118.700 0.235 0.000 2.515 82 N HA -0.010 4.729 4.740 -0.001 0.000 0.191 82 N C 1.855 177.458 175.510 0.156 0.000 1.182 82 N CA 1.117 54.255 53.050 0.145 0.000 0.879 82 N CB -0.043 38.494 38.487 0.083 0.000 0.984 82 N HN 0.694 nan 8.380 nan 0.000 0.453 83 H N -2.018 117.127 119.070 0.126 0.000 2.548 83 H HA 0.047 4.602 4.556 -0.001 0.000 0.268 83 H C -0.108 175.226 175.328 0.009 0.000 0.975 83 H CA -0.154 55.913 56.048 0.033 0.000 1.195 83 H CB -0.569 29.165 29.762 -0.047 0.000 1.397 83 H HN 0.042 nan 8.280 nan 0.000 0.572 84 F N 2.945 122.615 119.950 -0.467 0.000 2.506 84 F HA 0.259 4.786 4.527 -0.001 0.000 0.351 84 F C -1.545 174.201 175.800 -0.090 0.000 1.136 84 F CA -1.810 56.025 58.000 -0.276 0.000 1.298 84 F CB 0.282 39.134 39.000 -0.246 0.000 1.145 84 F HN 0.049 nan 8.300 nan 0.000 0.593 85 P HA 0.264 nan 4.420 nan 0.000 0.272 85 P C 0.624 177.995 177.300 0.118 0.000 1.240 85 P CA 0.720 63.881 63.100 0.101 0.000 0.791 85 P CB 0.832 32.582 31.700 0.084 0.000 0.978 86 G N 0.271 109.122 108.800 0.085 0.000 2.990 86 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.225 86 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.225 86 G C 0.339 175.287 174.900 0.080 0.000 1.304 86 G CA 0.457 45.604 45.100 0.079 0.000 0.816 86 G HN 0.666 nan 8.290 nan 0.000 0.528 87 T N 2.702 117.307 114.554 0.085 0.000 2.866 87 T HA 0.440 4.790 4.350 -0.001 0.000 0.293 87 T C 0.132 174.878 174.700 0.076 0.000 1.005 87 T CA 1.377 63.520 62.100 0.071 0.000 1.162 87 T CB 0.684 69.591 68.868 0.065 0.000 0.968 87 T HN 0.501 nan 8.240 nan 0.000 0.530 88 T N 4.115 118.727 114.554 0.097 0.000 2.934 88 T HA 0.404 4.754 4.350 -0.001 0.000 0.328 88 T C -0.138 174.650 174.700 0.146 0.000 1.068 88 T CA -0.689 61.491 62.100 0.132 0.000 1.018 88 T CB 0.808 69.819 68.868 0.237 0.000 1.009 88 T HN 0.473 nan 8.240 nan 0.000 0.471 89 S N 3.014 118.742 115.700 0.048 0.000 2.593 89 S HA 0.677 5.147 4.470 -0.001 0.000 0.297 89 S C -0.005 174.577 174.600 -0.030 0.000 1.112 89 S CA -0.925 57.278 58.200 0.004 0.000 1.043 89 S CB 1.031 64.181 63.200 -0.083 0.000 1.054 89 S HN 0.483 nan 8.310 nan 0.000 0.516 90 L N 1.506 122.720 121.223 -0.015 0.000 2.375 90 L HA 0.485 4.824 4.340 -0.001 0.000 0.268 90 L C -0.107 176.741 176.870 -0.037 0.000 1.058 90 L CA -1.052 53.774 54.840 -0.022 0.000 0.803 90 L CB 0.674 42.747 42.059 0.023 0.000 1.212 90 L HN 0.479 nan 8.230 nan 0.000 0.451 91 D N 0.718 121.102 120.400 -0.028 0.000 2.344 91 D HA 0.118 4.758 4.640 -0.001 0.000 0.244 91 D C 0.983 177.253 176.300 -0.050 0.000 1.134 91 D CA 0.247 54.246 54.000 -0.003 0.000 0.930 91 D CB 1.648 42.444 40.800 -0.008 0.000 1.175 91 D HN 0.688 nan 8.370 nan 0.000 0.437 92 G N 0.960 109.658 108.800 -0.169 0.000 2.440 92 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 92 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 92 G C 1.408 176.212 174.900 -0.159 0.000 1.154 92 G CA 1.209 45.900 45.100 -0.682 0.000 0.767 92 G HN 0.540 nan 8.290 nan 0.000 0.552 93 A N 0.198 123.003 122.820 -0.024 0.000 1.933 93 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 93 A C 2.540 180.133 177.584 0.014 0.000 1.175 93 A CA 2.471 54.524 52.037 0.027 0.000 0.628 93 A CB -0.853 18.163 19.000 0.025 0.000 0.814 93 A HN 0.328 nan 8.150 nan 0.000 0.444 94 T N 0.016 114.566 114.554 -0.007 0.000 2.737 94 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 94 T C 1.843 176.554 174.700 0.018 0.000 1.038 94 T CA 1.474 63.573 62.100 -0.000 0.000 1.144 94 T CB -0.381 68.479 68.868 -0.013 0.000 0.866 94 T HN 0.313 nan 8.240 nan 0.000 0.434 95 L N 1.165 122.399 121.223 0.017 0.000 2.017 95 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 95 L C 2.506 179.426 176.870 0.084 0.000 1.073 95 L CA 1.875 56.752 54.840 0.061 0.000 0.745 95 L CB -1.342 40.760 42.059 0.072 0.000 0.894 95 L HN 0.178 nan 8.230 nan 0.000 0.432 96 T N -0.458 114.155 114.554 0.098 0.000 2.684 96 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 96 T C 1.671 176.404 174.700 0.055 0.000 1.036 96 T CA 1.393 63.556 62.100 0.106 0.000 1.148 96 T CB -0.909 68.040 68.868 0.135 0.000 0.863 96 T HN 0.605 nan 8.240 nan 0.000 0.436 97 G N 0.761 109.585 108.800 0.040 0.000 2.422 97 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 97 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 97 G C 1.707 176.617 174.900 0.017 0.000 1.146 97 G CA 1.400 46.513 45.100 0.021 0.000 0.769 97 G HN 0.450 nan 8.290 nan 0.000 0.547 98 T N 0.775 115.346 114.554 0.028 0.000 2.737 98 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 98 T C 2.555 177.271 174.700 0.027 0.000 1.038 98 T CA 1.199 63.317 62.100 0.030 0.000 1.144 98 T CB -0.243 68.654 68.868 0.048 0.000 0.866 98 T HN 0.064 nan 8.240 nan 0.000 0.434 99 V N 1.426 121.362 119.914 0.036 0.000 2.295 99 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 99 V C 2.665 178.753 176.094 -0.011 0.000 1.049 99 V CA 1.796 64.112 62.300 0.027 0.000 1.024 99 V CB -0.688 31.161 31.823 0.043 0.000 0.648 99 V HN 0.482 nan 8.190 nan 0.000 0.447 100 Q N -0.276 119.514 119.800 -0.017 0.000 2.077 100 Q HA -0.286 4.054 4.340 -0.001 0.000 0.206 100 Q C 2.014 177.977 176.000 -0.062 0.000 0.989 100 Q CA 2.311 58.084 55.803 -0.049 0.000 0.853 100 Q CB -0.150 28.569 28.738 -0.033 0.000 0.907 100 Q HN 0.642 nan 8.270 nan 0.000 0.418 101 D N 0.174 120.552 120.400 -0.036 0.000 2.097 101 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 101 D C 1.895 178.165 176.300 -0.051 0.000 0.989 101 D CA 1.147 55.124 54.000 -0.038 0.000 0.827 101 D CB -0.239 40.550 40.800 -0.018 0.000 0.966 101 D HN 0.355 nan 8.370 nan 0.000 0.456 102 I N 0.578 121.127 120.570 -0.034 0.000 2.226 102 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 102 I C 2.386 178.465 176.117 -0.064 0.000 1.100 102 I CA 0.709 61.991 61.300 -0.029 0.000 1.374 102 I CB -0.129 37.877 38.000 0.010 0.000 1.057 102 I HN -0.037 nan 8.210 nan 0.000 0.413 103 I N 0.331 120.841 120.570 -0.100 0.000 2.226 103 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 103 I C 2.808 178.763 176.117 -0.270 0.000 1.100 103 I CA 1.264 62.433 61.300 -0.218 0.000 1.374 103 I CB -0.432 37.373 38.000 -0.324 0.000 1.057 103 I HN 0.209 nan 8.210 nan 0.000 0.413 104 R N 0.970 121.349 120.500 -0.201 0.000 2.083 104 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 104 R C 2.180 178.392 176.300 -0.146 0.000 1.137 104 R CA 1.659 57.661 56.100 -0.163 0.000 0.951 104 R CB -0.106 30.129 30.300 -0.108 0.000 0.851 104 R HN 0.318 nan 8.270 nan 0.000 0.434 105 E N 0.662 120.765 120.200 -0.161 0.000 2.072 105 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 105 E C 2.169 178.444 176.600 -0.541 0.000 0.985 105 E CA 1.029 57.271 56.400 -0.264 0.000 0.801 105 E CB -0.168 29.413 29.700 -0.197 0.000 0.750 105 E HN 0.427 nan 8.360 nan 0.000 0.452 106 L N 0.519 121.551 121.223 -0.319 0.000 2.046 106 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 106 L C 2.583 179.493 176.870 0.067 0.000 1.077 106 L CA 1.125 55.880 54.840 -0.141 0.000 0.747 106 L CB -0.554 41.612 42.059 0.179 0.000 0.896 106 L HN 0.068 nan 8.230 nan 0.000 0.432 107 A N 0.120 123.016 122.820 0.127 0.000 1.933 107 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 107 A C 2.429 180.078 177.584 0.108 0.000 1.175 107 A CA 1.793 53.965 52.037 0.226 0.000 0.628 107 A CB -0.602 18.446 19.000 0.080 0.000 0.814 107 A HN 0.369 nan 8.150 nan 0.000 0.444 108 R N -0.826 119.677 120.500 0.005 0.000 2.105 108 R HA -0.192 4.148 4.340 -0.001 0.000 0.239 108 R C 1.876 178.275 176.300 0.165 0.000 1.135 108 R CA 1.892 58.020 56.100 0.047 0.000 0.967 108 R CB -0.502 29.802 30.300 0.006 0.000 0.861 108 R HN 0.804 nan 8.270 nan 0.000 0.442 109 H N -1.970 117.181 119.070 0.136 0.000 2.457 109 H HA 0.018 4.574 4.556 -0.001 0.000 0.294 109 H C 1.187 176.579 175.328 0.107 0.000 1.064 109 H CA 0.395 56.543 56.048 0.166 0.000 1.330 109 H CB 0.322 30.259 29.762 0.293 0.000 1.395 109 H HN 0.619 nan 8.280 nan 0.000 0.541 110 G N -0.092 108.831 108.800 0.206 0.000 2.192 110 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.193 110 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.193 110 G C 0.352 175.281 174.900 0.048 0.000 0.999 110 G CA -0.119 45.044 45.100 0.105 0.000 0.659 110 G HN 0.608 nan 8.290 nan 0.000 0.503 111 A N 0.044 122.915 122.820 0.085 0.000 2.407 111 A HA 0.739 5.059 4.320 -0.001 0.000 0.248 111 A C 1.213 178.657 177.584 -0.234 0.000 1.082 111 A CA 0.449 52.458 52.037 -0.046 0.000 0.785 111 A CB 0.337 19.373 19.000 0.059 0.000 1.020 111 A HN 0.306 nan 8.150 nan 0.000 0.489 112 R N 0.383 120.560 120.500 -0.538 0.000 2.519 112 R HA 0.146 4.486 4.340 -0.001 0.000 0.375 112 R C -0.618 175.038 176.300 -1.073 0.000 0.926 112 R CA 0.159 55.712 56.100 -0.912 0.000 1.166 112 R CB 0.522 30.596 30.300 -0.377 0.000 1.626 112 R HN 0.784 nan 8.270 nan 0.000 0.529 113 R N 0.818 120.764 120.500 -0.924 0.000 2.483 113 R HA 0.455 4.794 4.340 -0.001 0.000 0.303 113 R C -1.367 174.526 176.300 -0.678 0.000 0.987 113 R CA -0.720 54.790 56.100 -0.982 0.000 0.881 113 R CB 2.096 31.624 30.300 -1.287 0.000 1.177 113 R HN -0.159 nan 8.270 nan 0.000 0.451 114 L N 2.732 123.763 121.223 -0.320 0.000 2.408 114 L HA 0.559 4.898 4.340 -0.001 0.000 0.268 114 L C -1.450 175.524 176.870 0.172 0.000 0.986 114 L CA -0.737 54.108 54.840 0.008 0.000 0.820 114 L CB 2.440 44.655 42.059 0.260 0.000 1.303 114 L HN 0.338 nan 8.230 nan 0.000 0.411 115 V N 6.155 126.151 119.914 0.137 0.000 2.378 115 V HA 0.445 4.564 4.120 -0.001 0.000 0.288 115 V C -0.227 175.932 176.094 0.107 0.000 1.016 115 V CA -0.442 61.958 62.300 0.166 0.000 0.840 115 V CB 1.488 33.395 31.823 0.139 0.000 0.994 115 V HN 0.601 nan 8.190 nan 0.000 0.431 116 L N 5.675 126.960 121.223 0.104 0.000 2.262 116 L HA 0.538 4.877 4.340 -0.001 0.000 0.288 116 L C -0.005 176.898 176.870 0.056 0.000 1.035 116 L CA 0.042 54.930 54.840 0.080 0.000 0.820 116 L CB 1.180 43.288 42.059 0.082 0.000 1.204 116 L HN 0.629 nan 8.230 nan 0.000 0.424 117 M N 5.413 125.041 119.600 0.047 0.000 2.055 117 M HA 0.231 4.710 4.480 -0.001 0.000 0.347 117 M C -0.281 176.052 176.300 0.055 0.000 1.123 117 M CA -0.148 55.170 55.300 0.031 0.000 1.035 117 M CB 0.452 33.058 32.600 0.010 0.000 1.484 117 M HN 0.572 nan 8.290 nan 0.000 0.428 118 N N 2.594 121.309 118.700 0.025 0.000 2.530 118 N HA 0.254 4.993 4.740 -0.001 0.000 0.273 118 N C 0.384 175.962 175.510 0.113 0.000 1.173 118 N CA 0.218 53.302 53.050 0.058 0.000 0.967 118 N CB 1.134 39.615 38.487 -0.012 0.000 1.109 118 N HN 0.912 nan 8.380 nan 0.000 0.453 119 G N 1.120 110.111 108.800 0.317 0.000 3.342 119 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.252 119 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.252 119 G C -0.452 174.936 174.900 0.813 0.000 1.011 119 G CA -0.029 45.442 45.100 0.618 0.000 0.869 119 G HN 0.734 nan 8.290 nan 0.000 0.514 120 H N -0.831 118.566 119.070 0.545 0.000 2.646 120 H HA 0.391 4.947 4.556 -0.001 0.000 0.328 120 H C 0.591 176.257 175.328 0.564 0.000 0.998 120 H CA -1.137 55.221 56.048 0.517 0.000 1.225 120 H CB 1.007 30.979 29.762 0.349 0.000 1.457 120 H HN -0.023 nan 8.280 nan 0.000 0.505 121 Y N 2.878 123.250 120.300 0.121 0.000 2.181 121 Y HA -0.299 4.250 4.550 -0.001 0.000 0.284 121 Y C 1.688 177.585 175.900 -0.006 0.000 1.179 121 Y CA 2.138 60.291 58.100 0.089 0.000 1.179 121 Y CB 0.340 38.742 38.460 -0.097 0.000 0.973 121 Y HN 0.696 nan 8.280 nan 0.000 0.519 122 Q N -0.561 119.134 119.800 -0.175 0.000 2.378 122 Q HA -0.082 4.257 4.340 -0.001 0.000 0.205 122 Q C 1.503 177.697 176.000 0.324 0.000 0.954 122 Q CA 0.783 56.659 55.803 0.122 0.000 0.901 122 Q CB -0.422 28.459 28.738 0.239 0.000 0.981 122 Q HN 0.555 nan 8.270 nan 0.000 0.483 123 N N 0.995 119.882 118.700 0.312 0.000 2.188 123 N HA -0.063 4.677 4.740 -0.001 0.000 0.184 123 N C 1.652 177.299 175.510 0.230 0.000 1.018 123 N CA 0.880 54.152 53.050 0.370 0.000 0.858 123 N CB -0.179 38.517 38.487 0.348 0.000 0.989 123 N HN 0.078 nan 8.380 nan 0.000 0.426 124 S N 1.424 117.177 115.700 0.088 0.000 2.422 124 S HA -0.221 4.248 4.470 -0.001 0.000 0.248 124 S C 1.876 176.431 174.600 -0.076 0.000 1.069 124 S CA 1.510 59.702 58.200 -0.014 0.000 1.214 124 S CB -0.290 62.856 63.200 -0.089 0.000 1.122 124 S HN 0.288 nan 8.310 nan 0.000 0.432 125 M N -0.029 119.448 119.600 -0.204 0.000 2.279 125 M HA 0.020 4.499 4.480 -0.001 0.000 0.264 125 M C 1.844 177.868 176.300 -0.460 0.000 1.062 125 M CA 1.288 56.359 55.300 -0.383 0.000 1.099 125 M CB -1.552 30.706 32.600 -0.570 0.000 1.394 125 M HN 0.301 nan 8.290 nan 0.000 0.426 126 F N -0.236 119.656 119.950 -0.096 0.000 2.367 126 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 126 F C 2.267 178.049 175.800 -0.029 0.000 1.094 126 F CA 0.508 58.460 58.000 -0.081 0.000 1.409 126 F CB -0.614 38.326 39.000 -0.100 0.000 1.064 126 F HN 0.020 nan 8.300 nan 0.000 0.528 127 I N -0.729 119.916 120.570 0.125 0.000 2.202 127 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 127 I C 2.302 178.435 176.117 0.027 0.000 1.091 127 I CA 0.797 62.148 61.300 0.084 0.000 1.368 127 I CB -0.551 37.495 38.000 0.077 0.000 1.058 127 I HN -0.085 nan 8.210 nan 0.000 0.410 128 V N 0.968 120.871 119.914 -0.019 0.000 2.332 128 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 128 V C 2.551 178.618 176.094 -0.046 0.000 1.055 128 V CA 2.314 64.588 62.300 -0.042 0.000 1.038 128 V CB -0.587 31.188 31.823 -0.080 0.000 0.651 128 V HN 0.448 nan 8.190 nan 0.000 0.450 129 E N 0.669 120.834 120.200 -0.058 0.000 2.106 129 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 129 E C 2.180 178.771 176.600 -0.016 0.000 0.984 129 E CA 1.504 57.877 56.400 -0.044 0.000 0.806 129 E CB -0.732 28.941 29.700 -0.044 0.000 0.750 129 E HN 0.476 nan 8.360 nan 0.000 0.458 130 G N 0.778 109.584 108.800 0.010 0.000 2.418 130 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 130 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 130 G C 1.682 176.565 174.900 -0.029 0.000 1.158 130 G CA 1.019 46.123 45.100 0.006 0.000 0.771 130 G HN 0.330 nan 8.290 nan 0.000 0.545 131 I N 0.725 121.280 120.570 -0.025 0.000 2.179 131 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 131 I C 2.439 178.518 176.117 -0.063 0.000 1.088 131 I CA 1.649 62.925 61.300 -0.041 0.000 1.357 131 I CB -0.241 37.754 38.000 -0.008 0.000 1.051 131 I HN 0.162 nan 8.210 nan 0.000 0.409 132 D N 0.966 121.335 120.400 -0.052 0.000 2.097 132 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 132 D C 2.250 178.498 176.300 -0.087 0.000 0.989 132 D CA 1.284 55.247 54.000 -0.062 0.000 0.827 132 D CB -0.020 40.749 40.800 -0.052 0.000 0.966 132 D HN 0.217 nan 8.370 nan 0.000 0.456 133 L N -0.099 121.078 121.223 -0.076 0.000 2.141 133 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 133 L C 2.548 179.341 176.870 -0.129 0.000 1.094 133 L CA 0.975 55.763 54.840 -0.088 0.000 0.763 133 L CB -0.516 41.513 42.059 -0.050 0.000 0.908 133 L HN 0.092 nan 8.230 nan 0.000 0.437 134 A N 0.267 123.007 122.820 -0.132 0.000 1.897 134 A HA -0.101 4.219 4.320 -0.001 0.000 0.215 134 A C 2.239 179.691 177.584 -0.220 0.000 1.181 134 A CA 1.113 53.043 52.037 -0.179 0.000 0.620 134 A CB -0.565 18.312 19.000 -0.205 0.000 0.821 134 A HN 0.330 nan 8.150 nan 0.000 0.443 135 L N -0.920 120.186 121.223 -0.194 0.000 2.141 135 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 135 L C 2.767 179.513 176.870 -0.206 0.000 1.094 135 L CA 1.540 56.277 54.840 -0.172 0.000 0.763 135 L CB -0.493 41.506 42.059 -0.099 0.000 0.908 135 L HN 0.498 nan 8.230 nan 0.000 0.437 136 R N 0.766 121.116 120.500 -0.250 0.000 2.083 136 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 136 R C 2.061 177.920 176.300 -0.734 0.000 1.137 136 R CA 1.810 57.666 56.100 -0.406 0.000 0.951 136 R CB -0.107 29.990 30.300 -0.339 0.000 0.851 136 R HN 0.415 nan 8.270 nan 0.000 0.434 137 E N 0.523 120.399 120.200 -0.540 0.000 2.072 137 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 137 E C 2.179 178.637 176.600 -0.237 0.000 0.985 137 E CA 1.246 57.385 56.400 -0.436 0.000 0.801 137 E CB -0.117 29.489 29.700 -0.157 0.000 0.750 137 E HN 0.380 nan 8.360 nan 0.000 0.452 138 L N 0.658 121.763 121.223 -0.196 0.000 2.079 138 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 138 L C 2.770 179.606 176.870 -0.057 0.000 1.081 138 L CA 1.142 55.922 54.840 -0.100 0.000 0.752 138 L CB -0.371 41.624 42.059 -0.106 0.000 0.896 138 L HN 0.093 nan 8.230 nan 0.000 0.433 139 R N -0.783 119.647 120.500 -0.117 0.000 2.081 139 R HA -0.206 4.134 4.340 -0.001 0.000 0.235 139 R C 2.400 178.745 176.300 0.075 0.000 1.131 139 R CA 1.532 57.606 56.100 -0.044 0.000 0.960 139 R CB -0.205 30.039 30.300 -0.093 0.000 0.856 139 R HN 0.219 nan 8.270 nan 0.000 0.436 140 Y N -0.293 120.005 120.300 -0.003 0.000 2.256 140 Y HA -0.069 4.480 4.550 -0.001 0.000 0.288 140 Y C 1.986 177.886 175.900 0.001 0.000 1.155 140 Y CA 0.748 58.847 58.100 -0.002 0.000 1.203 140 Y CB -0.535 37.921 38.460 -0.007 0.000 0.980 140 Y HN 0.170 nan 8.280 nan 0.000 0.530 141 A N -0.759 122.155 122.820 0.156 0.000 2.370 141 A HA 0.484 4.803 4.320 -0.001 0.000 0.238 141 A C 1.873 179.498 177.584 0.068 0.000 1.289 141 A CA 0.526 52.618 52.037 0.093 0.000 0.885 141 A CB -1.023 18.017 19.000 0.067 0.000 0.961 141 A HN 0.534 nan 8.150 nan 0.000 0.499 142 G N -0.400 108.443 108.800 0.072 0.000 2.176 142 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.252 142 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.252 142 G C -0.036 174.894 174.900 0.050 0.000 1.024 142 G CA 0.487 45.620 45.100 0.056 0.000 0.755 142 G HN 0.538 nan 8.290 nan 0.000 0.507 143 I N -0.041 120.559 120.570 0.049 0.000 2.355 143 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 143 I C 0.796 176.947 176.117 0.058 0.000 0.999 143 I CA -0.421 60.914 61.300 0.058 0.000 1.163 143 I CB 1.675 39.716 38.000 0.069 0.000 1.316 143 I HN 0.116 nan 8.210 nan 0.000 0.454 144 Q N 3.711 123.550 119.800 0.066 0.000 2.086 144 Q HA 0.052 4.391 4.340 -0.001 0.000 0.220 144 Q C -0.075 175.975 176.000 0.084 0.000 0.792 144 Q CA -0.033 55.810 55.803 0.065 0.000 1.062 144 Q CB 0.849 29.614 28.738 0.045 0.000 1.198 144 Q HN 0.725 nan 8.270 nan 0.000 0.466 145 D N -0.508 119.951 120.400 0.098 0.000 2.402 145 D HA 0.001 4.640 4.640 -0.001 0.000 0.216 145 D C -0.148 176.211 176.300 0.098 0.000 1.128 145 D CA -0.386 53.663 54.000 0.081 0.000 0.833 145 D CB -0.152 40.675 40.800 0.046 0.000 0.971 145 D HN -0.022 nan 8.370 nan 0.000 0.503 146 F N 2.125 122.090 119.950 0.024 0.000 2.420 146 F HA 0.352 4.878 4.527 -0.000 0.000 0.352 146 F C 0.218 176.053 175.800 0.059 0.000 1.108 146 F CA -0.739 57.277 58.000 0.026 0.000 1.162 146 F CB 0.994 39.998 39.000 0.007 0.000 1.118 146 F HN -0.281 nan 8.300 nan 0.000 0.510 147 K N 5.380 125.867 120.400 0.144 0.000 2.270 147 K HA 0.721 5.040 4.320 -0.001 0.000 0.255 147 K C -1.979 174.856 176.600 0.393 0.000 0.936 147 K CA -0.700 55.760 56.287 0.288 0.000 0.809 147 K CB 1.731 34.416 32.500 0.308 0.000 1.131 147 K HN 0.494 nan 8.250 nan 0.000 0.427 148 V N 3.652 123.783 119.914 0.360 0.000 2.604 148 V HA 0.414 4.533 4.120 -0.001 0.000 0.305 148 V C -0.827 175.405 176.094 0.229 0.000 1.043 148 V CA -0.959 61.547 62.300 0.344 0.000 0.888 148 V CB 1.902 33.886 31.823 0.268 0.000 0.995 148 V HN 0.539 nan 8.190 nan 0.000 0.429 149 V N 4.882 124.941 119.914 0.243 0.000 2.409 149 V HA 0.542 4.662 4.120 -0.001 0.000 0.291 149 V C -0.361 175.801 176.094 0.113 0.000 1.020 149 V CA -0.539 61.831 62.300 0.117 0.000 0.848 149 V CB 1.885 33.752 31.823 0.074 0.000 0.990 149 V HN 0.630 nan 8.190 nan 0.000 0.430 150 V N 7.983 127.939 119.914 0.070 0.000 2.628 150 V HA 0.886 5.006 4.120 -0.001 0.000 0.306 150 V C -1.022 175.092 176.094 0.032 0.000 1.045 150 V CA -0.386 61.944 62.300 0.052 0.000 0.905 150 V CB 1.764 33.608 31.823 0.035 0.000 0.997 150 V HN 0.856 nan 8.190 nan 0.000 0.436 151 L N 3.490 124.723 121.223 0.017 0.000 2.710 151 L HA 0.768 5.107 4.340 -0.001 0.000 0.260 151 L C -0.774 176.020 176.870 -0.128 0.000 0.993 151 L CA -0.429 54.408 54.840 -0.004 0.000 0.877 151 L CB 1.879 44.036 42.059 0.165 0.000 1.461 151 L HN 0.378 nan 8.230 nan 0.000 0.413 152 S N 0.380 115.882 115.700 -0.329 0.000 2.433 152 S HA 0.333 4.803 4.470 -0.001 0.000 0.310 152 S C 0.419 174.532 174.600 -0.813 0.000 1.097 152 S CA -0.308 57.397 58.200 -0.826 0.000 1.103 152 S CB 0.610 63.000 63.200 -1.349 0.000 0.992 152 S HN 0.833 nan 8.310 nan 0.000 0.469 153 Y N 2.080 122.026 120.300 -0.590 0.000 2.241 153 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 153 Y C 1.660 177.485 175.900 -0.124 0.000 1.166 153 Y CA 1.548 59.504 58.100 -0.240 0.000 1.203 153 Y CB -0.783 37.621 38.460 -0.093 0.000 0.977 153 Y HN 0.830 nan 8.280 nan 0.000 0.529 154 W N 1.072 121.874 121.300 -0.830 0.000 2.465 154 W HA 0.020 4.679 4.660 -0.001 0.000 0.268 154 W C 1.092 177.145 176.519 -0.777 0.000 1.242 154 W CA 0.681 57.401 57.345 -1.042 0.000 1.248 154 W CB -0.931 27.265 29.460 -2.106 0.000 1.118 154 W HN -0.042 nan 8.180 nan 0.000 0.587 155 D N 0.694 120.766 120.400 -0.548 0.000 2.309 155 D HA -0.150 4.489 4.640 -0.001 0.000 0.212 155 D C 1.317 177.580 176.300 -0.062 0.000 0.968 155 D CA 1.045 54.938 54.000 -0.178 0.000 0.882 155 D CB -0.578 40.087 40.800 -0.225 0.000 0.918 155 D HN 0.234 nan 8.370 nan 0.000 0.503 156 F N 0.261 120.178 119.950 -0.054 0.000 2.780 156 F HA 0.004 4.530 4.527 -0.001 0.000 0.299 156 F C 1.117 176.987 175.800 0.117 0.000 1.146 156 F CA 0.143 58.167 58.000 0.039 0.000 1.428 156 F CB 0.257 39.283 39.000 0.042 0.000 1.115 156 F HN -0.290 nan 8.300 nan 0.000 0.583 157 V N 1.764 121.868 119.914 0.317 0.000 2.276 157 V HA 0.061 4.181 4.120 -0.001 0.000 0.249 157 V C 0.782 177.042 176.094 0.277 0.000 1.160 157 V CA 0.154 62.669 62.300 0.360 0.000 1.042 157 V CB -0.027 32.136 31.823 0.566 0.000 1.224 157 V HN 0.268 nan 8.190 nan 0.000 0.496 158 K N 0.894 121.389 120.400 0.158 0.000 2.399 158 K HA 0.124 4.443 4.320 -0.001 0.000 0.196 158 K C 0.556 177.183 176.600 0.044 0.000 1.117 158 K CA -0.320 56.011 56.287 0.074 0.000 0.965 158 K CB 0.434 32.952 32.500 0.029 0.000 0.983 158 K HN 0.558 nan 8.250 nan 0.000 0.531 159 D N 2.918 123.359 120.400 0.068 0.000 2.520 159 D HA -0.022 4.617 4.640 -0.001 0.000 0.243 159 D C -1.848 174.475 176.300 0.038 0.000 1.160 159 D CA -1.486 52.545 54.000 0.052 0.000 0.877 159 D CB 1.248 42.088 40.800 0.065 0.000 1.150 159 D HN -0.123 nan 8.370 nan 0.000 0.494 160 P HA -0.147 nan 4.420 nan 0.000 0.217 160 P C 0.850 178.169 177.300 0.031 0.000 1.148 160 P CA 1.669 64.778 63.100 0.016 0.000 0.828 160 P CB 0.155 31.864 31.700 0.014 0.000 0.783 161 A N -0.824 122.017 122.820 0.035 0.000 1.898 161 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 161 A C 2.271 179.883 177.584 0.046 0.000 1.181 161 A CA 1.630 53.689 52.037 0.037 0.000 0.620 161 A CB -1.548 17.472 19.000 0.033 0.000 0.819 161 A HN 0.035 nan 8.150 nan 0.000 0.442 162 V N 0.601 120.551 119.914 0.061 0.000 2.358 162 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 162 V C 2.410 178.558 176.094 0.090 0.000 1.047 162 V CA 1.514 63.862 62.300 0.080 0.000 1.035 162 V CB -0.670 31.222 31.823 0.116 0.000 0.658 162 V HN 0.489 nan 8.190 nan 0.000 0.452 163 I N 0.212 120.838 120.570 0.092 0.000 2.208 163 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 163 I C 2.542 178.753 176.117 0.157 0.000 1.097 163 I CA 1.838 63.214 61.300 0.127 0.000 1.363 163 I CB -1.166 36.827 38.000 -0.012 0.000 1.051 163 I HN 0.485 nan 8.210 nan 0.000 0.413 164 Q N 0.205 120.060 119.800 0.092 0.000 2.119 164 Q HA -0.205 4.134 4.340 -0.001 0.000 0.201 164 Q C 2.168 178.195 176.000 0.045 0.000 0.972 164 Q CA 1.131 56.983 55.803 0.081 0.000 0.847 164 Q CB 0.171 28.941 28.738 0.054 0.000 0.903 164 Q HN 0.449 nan 8.270 nan 0.000 0.433 165 Q N 0.138 119.952 119.800 0.023 0.000 2.124 165 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 165 Q C 2.137 178.100 176.000 -0.062 0.000 0.977 165 Q CA 1.099 56.898 55.803 -0.007 0.000 0.850 165 Q CB -0.045 28.694 28.738 0.002 0.000 0.901 165 Q HN 0.461 nan 8.270 nan 0.000 0.429 166 L N -1.563 119.582 121.223 -0.130 0.000 2.127 166 L HA -0.054 4.286 4.340 -0.001 0.000 0.203 166 L C 0.327 176.855 176.870 -0.570 0.000 1.080 166 L CA 0.694 55.292 54.840 -0.403 0.000 0.768 166 L CB -0.011 41.690 42.059 -0.597 0.000 0.924 166 L HN 0.118 nan 8.230 nan 0.000 0.444 167 Y N -0.353 119.996 120.300 0.083 0.000 2.658 167 Y HA 0.277 4.827 4.550 -0.001 0.000 0.362 167 Y C -1.620 174.307 175.900 0.045 0.000 1.017 167 Y CA -2.067 56.075 58.100 0.070 0.000 1.134 167 Y CB 0.004 38.529 38.460 0.109 0.000 1.144 167 Y HN -0.066 nan 8.280 nan 0.000 0.655 168 P HA -0.186 nan 4.420 nan 0.000 0.221 168 P C 0.359 177.704 177.300 0.075 0.000 1.145 168 P CA 1.520 64.664 63.100 0.074 0.000 0.795 168 P CB 0.522 32.244 31.700 0.037 0.000 0.775 169 E N -0.648 119.605 120.200 0.089 0.000 2.474 169 E HA 0.345 4.695 4.350 -0.001 0.000 0.195 169 E C 0.513 177.149 176.600 0.059 0.000 1.039 169 E CA -0.029 56.407 56.400 0.059 0.000 0.881 169 E CB 0.190 29.915 29.700 0.041 0.000 0.970 169 E HN 0.219 nan 8.360 nan 0.000 0.486 170 G N 1.602 110.464 108.800 0.103 0.000 2.764 170 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.678 170 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.678 170 G C -1.161 173.766 174.900 0.044 0.000 1.341 170 G CA -1.100 44.043 45.100 0.072 0.000 0.836 170 G HN 0.092 nan 8.290 nan 0.000 0.632 171 F N 2.940 122.776 119.950 -0.189 0.000 2.456 171 F HA 0.605 5.131 4.527 -0.001 0.000 0.358 171 F C 1.222 176.756 175.800 -0.442 0.000 1.095 171 F CA -1.068 56.630 58.000 -0.503 0.000 1.216 171 F CB 0.744 39.469 39.000 -0.457 0.000 1.125 171 F HN 0.348 nan 8.300 nan 0.000 0.549 172 L N 5.431 125.984 121.223 -1.117 0.000 2.728 172 L HA 0.398 4.737 4.340 -0.001 0.000 0.238 172 L C 0.657 176.884 176.870 -1.072 0.000 1.143 172 L CA 0.225 54.561 54.840 -0.841 0.000 0.937 172 L CB -0.687 41.073 42.059 -0.500 0.000 1.225 172 L HN 0.955 nan 8.230 nan 0.000 0.507 173 G N -1.378 106.166 108.800 -2.094 0.000 2.674 173 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.686 173 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.686 173 G C -0.443 173.863 174.900 -0.990 0.000 1.195 173 G CA -0.642 43.596 45.100 -1.437 0.000 0.776 173 G HN 0.223 nan 8.290 nan 0.000 0.654 174 W N 0.304 121.428 121.300 -0.293 0.000 2.519 174 W HA 0.015 4.675 4.660 -0.001 0.000 0.266 174 W C 2.467 178.657 176.519 -0.550 0.000 1.253 174 W CA 0.806 57.959 57.345 -0.320 0.000 1.274 174 W CB 0.141 29.481 29.460 -0.199 0.000 1.114 174 W HN 0.820 nan 8.180 nan 0.000 0.596 175 D N 1.475 121.656 120.400 -0.365 0.000 2.097 175 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 175 D C 1.625 177.653 176.300 -0.453 0.000 0.989 175 D CA 1.565 55.129 54.000 -0.727 0.000 0.827 175 D CB -1.146 39.382 40.800 -0.454 0.000 0.966 175 D HN 0.347 nan 8.370 nan 0.000 0.456 176 I N -1.862 118.537 120.570 -0.285 0.000 3.735 176 I HA 0.207 4.376 4.170 -0.001 0.000 0.310 176 I C 1.600 177.662 176.117 -0.091 0.000 1.270 176 I CA 0.142 61.359 61.300 -0.138 0.000 1.207 176 I CB -0.028 37.918 38.000 -0.090 0.000 1.013 176 I HN -0.262 nan 8.210 nan 0.000 0.452 177 E N 1.031 121.158 120.200 -0.122 0.000 2.418 177 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 177 E C 0.654 177.310 176.600 0.093 0.000 1.026 177 E CA 0.287 56.700 56.400 0.021 0.000 0.862 177 E CB -0.679 29.086 29.700 0.108 0.000 0.799 177 E HN 0.685 nan 8.360 nan 0.000 0.518 178 H N -0.223 118.809 119.070 -0.063 0.000 3.243 178 H HA 0.091 4.647 4.556 -0.001 0.000 0.267 178 H C 1.169 176.534 175.328 0.062 0.000 0.875 178 H CA 1.421 57.447 56.048 -0.037 0.000 1.413 178 H CB -0.467 29.214 29.762 -0.135 0.000 1.459 178 H HN 0.311 nan 8.280 nan 0.000 0.536 179 G N 2.987 111.636 108.800 -0.252 0.000 2.153 179 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.252 179 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.252 179 G C 0.759 175.759 174.900 0.168 0.000 0.994 179 G CA 0.605 45.673 45.100 -0.054 0.000 0.698 179 G HN 1.040 nan 8.290 nan 0.000 0.521 180 G N -1.252 107.651 108.800 0.171 0.000 2.695 180 G HA2 0.540 4.500 3.960 -0.001 0.000 0.213 180 G HA3 0.540 4.500 3.960 -0.001 0.000 0.213 180 G C 1.326 176.356 174.900 0.217 0.000 1.406 180 G CA 0.532 45.737 45.100 0.175 0.000 1.049 180 G HN 0.668 nan 8.290 nan 0.000 0.573 181 V N -0.267 119.772 119.914 0.210 0.000 2.332 181 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 181 V C 2.300 178.525 176.094 0.219 0.000 1.055 181 V CA 2.252 64.644 62.300 0.153 0.000 1.038 181 V CB -0.865 30.989 31.823 0.052 0.000 0.651 181 V HN 0.508 nan 8.190 nan 0.000 0.450 182 F N 1.181 121.268 119.950 0.228 0.000 2.026 182 F HA -0.196 4.331 4.527 -0.001 0.000 0.296 182 F C 2.552 178.503 175.800 0.251 0.000 1.133 182 F CA 2.336 60.512 58.000 0.293 0.000 1.188 182 F CB -0.291 39.024 39.000 0.525 0.000 0.968 182 F HN 0.158 nan 8.300 nan 0.000 0.476 183 E N -0.685 119.805 120.200 0.484 0.000 2.077 183 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 183 E C 2.089 178.786 176.600 0.161 0.000 0.989 183 E CA 1.796 58.387 56.400 0.319 0.000 0.800 183 E CB -0.422 29.496 29.700 0.363 0.000 0.746 183 E HN 0.420 nan 8.360 nan 0.000 0.452 184 T N 0.674 115.339 114.554 0.185 0.000 2.788 184 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 184 T C 2.149 176.897 174.700 0.081 0.000 1.044 184 T CA 1.253 63.449 62.100 0.160 0.000 1.139 184 T CB -0.139 68.872 68.868 0.238 0.000 0.867 184 T HN 0.031 nan 8.240 nan 0.000 0.454 185 S N 1.180 116.903 115.700 0.039 0.000 2.368 185 S HA 0.068 4.538 4.470 -0.001 0.000 0.224 185 S C 2.027 176.600 174.600 -0.045 0.000 1.029 185 S CA 0.752 58.943 58.200 -0.015 0.000 0.988 185 S CB -0.447 62.725 63.200 -0.047 0.000 0.838 185 S HN 0.336 nan 8.310 nan 0.000 0.462 186 L N 0.898 122.072 121.223 -0.082 0.000 2.042 186 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 186 L C 2.585 179.442 176.870 -0.023 0.000 1.076 186 L CA 0.987 55.778 54.840 -0.082 0.000 0.749 186 L CB -0.413 41.587 42.059 -0.098 0.000 0.893 186 L HN 0.336 nan 8.230 nan 0.000 0.432 187 M N -0.735 118.885 119.600 0.033 0.000 2.159 187 M HA -0.200 4.279 4.480 -0.001 0.000 0.263 187 M C 2.343 178.666 176.300 0.039 0.000 1.063 187 M CA 1.709 57.058 55.300 0.081 0.000 1.110 187 M CB -0.907 31.744 32.600 0.084 0.000 1.374 187 M HN 0.265 nan 8.290 nan 0.000 0.411 188 L N -0.495 120.740 121.223 0.020 0.000 2.131 188 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 188 L C 2.559 179.409 176.870 -0.034 0.000 1.092 188 L CA 1.087 55.930 54.840 0.006 0.000 0.759 188 L CB -0.689 41.376 42.059 0.010 0.000 0.903 188 L HN 0.261 nan 8.230 nan 0.000 0.435 189 A N -0.775 122.009 122.820 -0.060 0.000 1.975 189 A HA 0.041 4.361 4.320 -0.001 0.000 0.215 189 A C 2.098 179.583 177.584 -0.165 0.000 1.170 189 A CA 0.842 52.824 52.037 -0.092 0.000 0.656 189 A CB -0.112 18.836 19.000 -0.086 0.000 0.821 189 A HN 0.350 nan 8.150 nan 0.000 0.449 190 L N -3.117 117.963 121.223 -0.239 0.000 2.362 190 L HA 0.176 4.516 4.340 -0.001 0.000 0.204 190 L C -0.012 176.340 176.870 -0.863 0.000 1.060 190 L CA 0.499 55.000 54.840 -0.565 0.000 0.827 190 L CB 0.324 41.998 42.059 -0.641 0.000 1.027 190 L HN 0.397 nan 8.230 nan 0.000 0.474 191 Y N -0.690 119.595 120.300 -0.025 0.000 2.512 191 Y HA 0.257 4.807 4.550 -0.001 0.000 0.326 191 Y C -1.799 174.090 175.900 -0.019 0.000 1.008 191 Y CA -2.257 55.828 58.100 -0.025 0.000 1.139 191 Y CB -0.085 38.355 38.460 -0.034 0.000 1.137 191 Y HN -0.086 nan 8.280 nan 0.000 0.630 192 P HA -0.176 nan 4.420 nan 0.000 0.217 192 P C 0.501 177.833 177.300 0.053 0.000 1.148 192 P CA 1.598 64.724 63.100 0.042 0.000 0.828 192 P CB 0.591 32.298 31.700 0.011 0.000 0.783 193 D N -0.388 120.049 120.400 0.062 0.000 2.350 193 D HA -0.015 4.625 4.640 -0.001 0.000 0.216 193 D C 1.718 178.044 176.300 0.043 0.000 0.968 193 D CA 0.678 54.706 54.000 0.048 0.000 0.894 193 D CB -0.371 40.456 40.800 0.045 0.000 0.909 193 D HN 0.298 nan 8.370 nan 0.000 0.520 194 L N 0.032 121.288 121.223 0.056 0.000 2.628 194 L HA 0.160 4.500 4.340 -0.001 0.000 0.229 194 L C -0.090 176.790 176.870 0.016 0.000 1.137 194 L CA -0.043 54.811 54.840 0.023 0.000 0.909 194 L CB 0.642 42.704 42.059 0.004 0.000 1.137 194 L HN -0.241 nan 8.230 nan 0.000 0.470 195 V N -0.896 119.043 119.914 0.041 0.000 2.656 195 V HA 0.348 4.468 4.120 -0.001 0.000 0.307 195 V C -1.067 175.073 176.094 0.077 0.000 1.051 195 V CA -0.624 61.711 62.300 0.058 0.000 0.893 195 V CB 2.523 34.396 31.823 0.083 0.000 0.999 195 V HN -0.072 nan 8.190 nan 0.000 0.426 196 D N 3.152 123.619 120.400 0.111 0.000 2.378 196 D HA 0.288 4.927 4.640 -0.001 0.000 0.265 196 D C 0.611 176.991 176.300 0.132 0.000 1.229 196 D CA -0.483 53.578 54.000 0.102 0.000 0.914 196 D CB 1.430 42.282 40.800 0.087 0.000 1.140 196 D HN 0.284 nan 8.370 nan 0.000 0.516 197 L N 2.217 123.500 121.223 0.099 0.000 2.189 197 L HA -0.129 4.211 4.340 -0.001 0.000 0.214 197 L C 1.367 178.253 176.870 0.028 0.000 1.097 197 L CA 1.647 56.521 54.840 0.056 0.000 0.764 197 L CB -0.140 41.936 42.059 0.028 0.000 0.900 197 L HN 0.383 nan 8.230 nan 0.000 0.436 198 D N -1.000 119.426 120.400 0.043 0.000 2.350 198 D HA -0.118 4.521 4.640 -0.001 0.000 0.216 198 D C 1.952 178.283 176.300 0.051 0.000 0.968 198 D CA 0.676 54.697 54.000 0.034 0.000 0.894 198 D CB 0.028 40.848 40.800 0.035 0.000 0.909 198 D HN 0.421 nan 8.370 nan 0.000 0.520 199 R N 0.086 120.638 120.500 0.087 0.000 2.312 199 R HA 0.127 4.467 4.340 -0.001 0.000 0.205 199 R C 0.408 176.782 176.300 0.123 0.000 0.904 199 R CA -0.134 56.045 56.100 0.132 0.000 1.052 199 R CB 0.756 31.165 30.300 0.182 0.000 1.014 199 R HN -0.052 nan 8.270 nan 0.000 0.503 200 V N 2.134 122.051 119.914 0.004 0.000 2.599 200 V HA -0.040 4.079 4.120 -0.001 0.000 0.300 200 V C 0.405 176.446 176.094 -0.089 0.000 1.034 200 V CA 0.368 62.568 62.300 -0.166 0.000 1.115 200 V CB 1.378 32.999 31.823 -0.336 0.000 0.934 200 V HN -0.071 nan 8.190 nan 0.000 0.485 201 V N 4.544 124.402 119.914 -0.094 0.000 2.334 201 V HA 0.145 4.264 4.120 -0.001 0.000 0.267 201 V C 0.464 176.490 176.094 -0.113 0.000 1.040 201 V CA -0.376 61.897 62.300 -0.045 0.000 0.866 201 V CB 1.189 33.004 31.823 -0.015 0.000 1.019 201 V HN 0.955 nan 8.190 nan 0.000 0.468 202 D N 4.251 124.586 120.400 -0.109 0.000 2.671 202 D HA 0.084 4.724 4.640 -0.001 0.000 0.228 202 D C 0.544 176.767 176.300 -0.128 0.000 1.102 202 D CA -0.177 53.726 54.000 -0.162 0.000 1.044 202 D CB -0.288 40.452 40.800 -0.100 0.000 1.113 202 D HN 0.805 nan 8.370 nan 0.000 0.480 203 H N -0.788 118.252 119.070 -0.051 0.000 2.508 203 H HA 0.633 5.189 4.556 -0.001 0.000 0.358 203 H C -2.421 172.878 175.328 -0.048 0.000 1.212 203 H CA -2.288 53.732 56.048 -0.047 0.000 1.356 203 H CB -0.462 29.270 29.762 -0.050 0.000 1.525 203 H HN -0.014 nan 8.280 nan 0.000 0.578 204 P HA 0.156 nan 4.420 nan 0.000 0.272 204 P C -2.536 174.847 177.300 0.138 0.000 1.223 204 P CA -1.153 61.987 63.100 0.068 0.000 0.784 204 P CB -0.064 31.649 31.700 0.022 0.000 0.923 205 P HA 0.054 nan 4.420 nan 0.000 0.265 205 P C -0.518 176.759 177.300 -0.038 0.000 1.193 205 P CA 0.356 63.463 63.100 0.011 0.000 0.765 205 P CB 0.181 31.849 31.700 -0.054 0.000 0.823 206 A N 3.287 126.077 122.820 -0.050 0.000 2.477 206 A HA 0.471 4.790 4.320 -0.001 0.000 0.246 206 A C 0.530 177.900 177.584 -0.357 0.000 1.078 206 A CA 0.373 52.257 52.037 -0.255 0.000 0.770 206 A CB -0.400 18.468 19.000 -0.219 0.000 1.011 206 A HN 0.593 nan 8.150 nan 0.000 0.494 207 T N -0.491 113.719 114.554 -0.572 0.000 2.876 207 T HA 0.782 5.131 4.350 -0.001 0.000 0.289 207 T C -0.701 173.568 174.700 -0.718 0.000 1.014 207 T CA -0.499 61.340 62.100 -0.435 0.000 0.986 207 T CB 0.948 69.666 68.868 -0.249 0.000 1.021 207 T HN 0.374 nan 8.240 nan 0.000 0.458 208 F N 1.200 121.065 119.950 -0.141 0.000 2.613 208 F HA 0.679 5.205 4.527 -0.001 0.000 0.314 208 F C -2.009 173.656 175.800 -0.224 0.000 1.075 208 F CA -1.951 55.935 58.000 -0.189 0.000 0.945 208 F CB 1.413 40.295 39.000 -0.196 0.000 1.310 208 F HN 0.529 nan 8.300 nan 0.000 0.467 209 P HA 0.209 nan 4.420 nan 0.000 0.274 209 P C -2.456 174.689 177.300 -0.258 0.000 1.256 209 P CA -1.341 61.596 63.100 -0.272 0.000 0.795 209 P CB 0.348 31.707 31.700 -0.569 0.000 1.038 210 P HA 0.038 nan 4.420 nan 0.000 0.269 210 P C -0.817 176.554 177.300 0.120 0.000 1.601 210 P CA 0.441 63.553 63.100 0.019 0.000 0.831 210 P CB -0.901 30.846 31.700 0.078 0.000 1.688 211 Y N -3.384 116.925 120.300 0.015 0.000 2.705 211 Y HA 0.773 5.322 4.550 -0.001 0.000 0.332 211 Y C -1.366 174.514 175.900 -0.033 0.000 1.221 211 Y CA -1.627 56.476 58.100 0.004 0.000 1.059 211 Y CB 0.368 38.835 38.460 0.011 0.000 1.298 211 Y HN -0.333 nan 8.280 nan 0.000 0.459 212 D N 0.405 120.929 120.400 0.206 0.000 2.457 212 D HA 0.660 5.299 4.640 -0.001 0.000 0.240 212 D C -1.492 174.811 176.300 0.004 0.000 1.041 212 D CA -0.342 53.648 54.000 -0.016 0.000 0.861 212 D CB 2.778 43.567 40.800 -0.018 0.000 1.394 212 D HN 0.538 nan 8.370 nan 0.000 0.473 213 V N 3.125 122.886 119.914 -0.256 0.000 2.540 213 V HA 0.562 4.681 4.120 -0.001 0.000 0.302 213 V C -0.822 174.971 176.094 -0.503 0.000 1.035 213 V CA -0.650 61.540 62.300 -0.183 0.000 0.873 213 V CB 1.468 33.281 31.823 -0.017 0.000 0.992 213 V HN 0.383 nan 8.190 nan 0.000 0.428 214 F N 2.834 122.813 119.950 0.049 0.000 2.565 214 F HA 0.687 5.214 4.527 -0.001 0.000 0.313 214 F C -1.868 173.945 175.800 0.022 0.000 1.091 214 F CA -2.079 55.941 58.000 0.032 0.000 0.915 214 F CB 1.200 40.224 39.000 0.040 0.000 1.208 214 F HN 0.353 nan 8.300 nan 0.000 0.453 215 P HA 0.124 nan 4.420 nan 0.000 0.267 215 P C -0.679 176.653 177.300 0.053 0.000 1.200 215 P CA -0.385 62.815 63.100 0.168 0.000 0.772 215 P CB 0.637 32.386 31.700 0.082 0.000 0.855 216 V N 2.373 122.314 119.914 0.046 0.000 2.617 216 V HA -0.042 4.077 4.120 -0.001 0.000 0.304 216 V C 0.062 176.038 176.094 -0.196 0.000 1.040 216 V CA 0.247 62.477 62.300 -0.117 0.000 1.149 216 V CB 0.198 32.006 31.823 -0.025 0.000 0.914 216 V HN 0.550 nan 8.190 nan 0.000 0.487 217 D N 8.036 128.317 120.400 -0.198 0.000 2.396 217 D HA 0.399 5.038 4.640 -0.001 0.000 0.225 217 D C -1.626 174.526 176.300 -0.247 0.000 1.121 217 D CA -2.245 51.644 54.000 -0.184 0.000 0.853 217 D CB 1.912 42.655 40.800 -0.094 0.000 1.043 217 D HN 0.344 nan 8.370 nan 0.000 0.500 218 P HA -0.147 nan 4.420 nan 0.000 0.217 218 P C 0.953 178.200 177.300 -0.089 0.000 1.148 218 P CA 1.278 64.166 63.100 -0.353 0.000 0.828 218 P CB 0.253 31.769 31.700 -0.306 0.000 0.783 219 A N -0.118 122.655 122.820 -0.078 0.000 2.015 219 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 219 A C 2.005 179.579 177.584 -0.017 0.000 1.163 219 A CA 1.120 53.136 52.037 -0.036 0.000 0.646 219 A CB -0.864 18.113 19.000 -0.039 0.000 0.806 219 A HN 0.165 nan 8.150 nan 0.000 0.448 220 R N -0.454 120.047 120.500 0.001 0.000 2.313 220 R HA 0.069 4.409 4.340 -0.001 0.000 0.199 220 R C -0.358 176.005 176.300 0.105 0.000 0.958 220 R CA 0.496 56.619 56.100 0.039 0.000 1.047 220 R CB -0.135 30.219 30.300 0.091 0.000 0.955 220 R HN 0.295 nan 8.270 nan 0.000 0.481 221 T N 1.960 116.588 114.554 0.125 0.000 2.855 221 T HA 0.317 4.667 4.350 -0.001 0.000 0.281 221 T C -2.522 172.224 174.700 0.076 0.000 1.007 221 T CA -1.719 60.494 62.100 0.189 0.000 1.009 221 T CB 2.216 71.305 68.868 0.368 0.000 0.983 221 T HN -0.192 nan 8.240 nan 0.000 0.455 222 P HA 0.188 nan 4.420 nan 0.000 0.267 222 P C 0.593 177.890 177.300 -0.005 0.000 1.205 222 P CA -0.120 62.865 63.100 -0.192 0.000 0.765 222 P CB 0.406 31.739 31.700 -0.612 0.000 0.828 223 A N 6.661 129.488 122.820 0.013 0.000 1.929 223 A HA -0.202 4.117 4.320 -0.001 0.000 0.221 223 A C -0.337 177.379 177.584 0.219 0.000 1.211 223 A CA 2.053 54.164 52.037 0.122 0.000 0.657 223 A CB -2.517 16.533 19.000 0.083 0.000 0.827 223 A HN 0.518 nan 8.150 nan 0.000 0.462 224 P HA 0.067 nan 4.420 nan 0.000 0.222 224 P C 1.124 178.468 177.300 0.074 0.000 1.147 224 P CA 1.764 64.799 63.100 -0.109 0.000 0.790 224 P CB -0.098 31.408 31.700 -0.325 0.000 0.780 225 G N -2.143 106.701 108.800 0.072 0.000 2.232 225 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.226 225 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.226 225 G C 0.459 175.312 174.900 -0.078 0.000 0.996 225 G CA 0.230 45.161 45.100 -0.282 0.000 0.626 225 G HN 0.528 nan 8.290 nan 0.000 0.509 226 T N -0.374 114.218 114.554 0.063 0.000 2.899 226 T HA 0.682 5.032 4.350 -0.001 0.000 0.295 226 T C 1.413 176.251 174.700 0.229 0.000 1.033 226 T CA -0.075 62.128 62.100 0.171 0.000 1.084 226 T CB 1.779 70.794 68.868 0.244 0.000 0.979 226 T HN 0.275 nan 8.240 nan 0.000 0.532 227 L N 0.864 122.223 121.223 0.226 0.000 2.590 227 L HA 0.261 4.600 4.340 -0.001 0.000 0.227 227 L C 0.904 177.916 176.870 0.237 0.000 1.099 227 L CA -0.164 54.798 54.840 0.204 0.000 0.872 227 L CB 0.087 42.235 42.059 0.149 0.000 1.088 227 L HN 0.962 nan 8.230 nan 0.000 0.479 228 S N -2.345 113.473 115.700 0.197 0.000 2.547 228 S HA 0.334 4.804 4.470 -0.001 0.000 0.270 228 S C -0.644 173.869 174.600 -0.145 0.000 1.150 228 S CA -0.676 57.544 58.200 0.035 0.000 0.850 228 S CB 1.963 65.180 63.200 0.028 0.000 1.118 228 S HN -0.057 nan 8.310 nan 0.000 0.461 229 S N 0.438 115.963 115.700 -0.293 0.000 2.548 229 S HA 0.568 5.038 4.470 -0.001 0.000 0.277 229 S C 0.828 175.339 174.600 -0.148 0.000 1.315 229 S CA -0.084 57.928 58.200 -0.313 0.000 1.050 229 S CB 0.547 63.552 63.200 -0.326 0.000 0.918 229 S HN 1.503 nan 8.310 nan 0.000 0.497 230 A N 4.553 127.259 122.820 -0.190 0.000 2.460 230 A HA 0.277 4.597 4.320 -0.001 0.000 0.258 230 A C 1.722 179.225 177.584 -0.135 0.000 1.300 230 A CA -0.182 51.782 52.037 -0.123 0.000 0.913 230 A CB -0.279 18.642 19.000 -0.131 0.000 1.031 230 A HN 0.945 nan 8.150 nan 0.000 0.512 231 K N 0.493 120.807 120.400 -0.143 0.000 2.074 231 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 231 K C 1.719 178.281 176.600 -0.065 0.000 1.048 231 K CA 2.038 58.261 56.287 -0.107 0.000 0.926 231 K CB -0.156 32.286 32.500 -0.097 0.000 0.713 231 K HN 0.566 nan 8.250 nan 0.000 0.444 232 T N -1.860 112.662 114.554 -0.052 0.000 3.169 232 T HA 0.328 4.677 4.350 -0.001 0.000 0.250 232 T C 0.440 175.119 174.700 -0.035 0.000 1.111 232 T CA -0.035 62.042 62.100 -0.038 0.000 1.010 232 T CB 0.100 68.947 68.868 -0.036 0.000 0.984 232 T HN 0.235 nan 8.240 nan 0.000 0.537 233 A N 1.749 124.552 122.820 -0.028 0.000 2.466 233 A HA 0.593 4.913 4.320 -0.001 0.000 0.238 233 A C 0.657 178.234 177.584 -0.013 0.000 1.074 233 A CA -0.120 51.910 52.037 -0.012 0.000 0.774 233 A CB 0.081 19.092 19.000 0.018 0.000 1.015 233 A HN 1.033 nan 8.150 nan 0.000 0.498 234 S N 0.466 116.157 115.700 -0.015 0.000 2.565 234 S HA 0.481 4.951 4.470 -0.001 0.000 0.269 234 S C 0.492 175.080 174.600 -0.020 0.000 1.153 234 S CA -0.243 57.948 58.200 -0.015 0.000 0.835 234 S CB 1.257 64.446 63.200 -0.020 0.000 1.122 234 S HN 0.895 nan 8.310 nan 0.000 0.462 235 R N 0.757 121.245 120.500 -0.019 0.000 2.096 235 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 235 R C 1.949 178.230 176.300 -0.032 0.000 1.127 235 R CA 1.983 58.066 56.100 -0.028 0.000 0.968 235 R CB -0.473 29.811 30.300 -0.026 0.000 0.861 235 R HN 0.889 nan 8.270 nan 0.000 0.440 236 E N 0.493 120.678 120.200 -0.026 0.000 2.110 236 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 236 E C 1.582 178.167 176.600 -0.025 0.000 0.988 236 E CA 1.341 57.727 56.400 -0.023 0.000 0.804 236 E CB 0.177 29.866 29.700 -0.018 0.000 0.745 236 E HN 0.327 nan 8.360 nan 0.000 0.458 237 K N -0.425 119.957 120.400 -0.030 0.000 2.103 237 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 237 K C 2.151 178.722 176.600 -0.048 0.000 1.052 237 K CA 0.921 57.188 56.287 -0.035 0.000 0.945 237 K CB -0.151 32.322 32.500 -0.044 0.000 0.722 237 K HN 0.212 nan 8.250 nan 0.000 0.443 238 G N 1.637 110.403 108.800 -0.057 0.000 2.418 238 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 238 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 238 G C 1.312 176.172 174.900 -0.067 0.000 1.158 238 G CA 0.552 45.605 45.100 -0.080 0.000 0.771 238 G HN 0.172 nan 8.290 nan 0.000 0.545 239 E N 0.031 120.202 120.200 -0.048 0.000 2.106 239 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 239 E C 2.469 179.056 176.600 -0.020 0.000 0.984 239 E CA 0.503 56.880 56.400 -0.038 0.000 0.806 239 E CB -0.322 29.358 29.700 -0.033 0.000 0.750 239 E HN 0.403 nan 8.360 nan 0.000 0.458 240 L N 1.094 122.310 121.223 -0.012 0.000 1.994 240 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 240 L C 2.207 179.095 176.870 0.030 0.000 1.071 240 L CA 1.439 56.286 54.840 0.011 0.000 0.745 240 L CB -0.568 41.501 42.059 0.015 0.000 0.892 240 L HN 0.019 nan 8.230 nan 0.000 0.431 241 I N -1.004 119.574 120.570 0.014 0.000 2.163 241 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 241 I C 2.423 178.570 176.117 0.049 0.000 1.085 241 I CA 1.332 62.655 61.300 0.038 0.000 1.347 241 I CB -0.482 37.442 38.000 -0.126 0.000 1.044 241 I HN 0.350 nan 8.210 nan 0.000 0.408 242 L N 1.212 122.432 121.223 -0.005 0.000 1.989 242 L HA -0.259 4.080 4.340 -0.001 0.000 0.211 242 L C 2.481 179.359 176.870 0.013 0.000 1.071 242 L CA 2.130 56.966 54.840 -0.006 0.000 0.749 242 L CB -0.743 41.291 42.059 -0.042 0.000 0.890 242 L HN 0.196 nan 8.230 nan 0.000 0.431 243 E N -0.777 119.431 120.200 0.012 0.000 2.077 243 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 243 E C 2.072 178.697 176.600 0.043 0.000 0.989 243 E CA 1.864 58.274 56.400 0.017 0.000 0.800 243 E CB -0.506 29.203 29.700 0.015 0.000 0.746 243 E HN 0.345 nan 8.360 nan 0.000 0.452 244 V N -0.131 119.827 119.914 0.074 0.000 2.287 244 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 244 V C 2.582 178.757 176.094 0.136 0.000 1.053 244 V CA 1.868 64.237 62.300 0.115 0.000 1.027 244 V CB -0.584 31.332 31.823 0.154 0.000 0.646 244 V HN 0.472 nan 8.190 nan 0.000 0.447 245 C N -0.814 118.571 119.300 0.142 0.000 2.453 245 C HA -0.092 4.368 4.460 -0.001 0.000 0.277 245 C C 2.749 177.721 174.990 -0.030 0.000 1.262 245 C CA 0.805 59.893 59.018 0.117 0.000 1.718 245 C CB -0.807 27.052 27.740 0.198 0.000 2.031 245 C HN 0.435 nan 8.230 nan 0.000 0.480 246 V N 0.692 120.593 119.914 -0.022 0.000 2.295 246 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 246 V C 2.540 178.601 176.094 -0.055 0.000 1.049 246 V CA 2.343 64.606 62.300 -0.061 0.000 1.024 246 V CB -0.843 30.955 31.823 -0.043 0.000 0.648 246 V HN 0.524 nan 8.190 nan 0.000 0.447 247 Q N 0.771 120.566 119.800 -0.009 0.000 2.050 247 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 247 Q C 2.196 178.209 176.000 0.023 0.000 0.980 247 Q CA 2.274 58.083 55.803 0.009 0.000 0.840 247 Q CB -1.025 27.733 28.738 0.033 0.000 0.898 247 Q HN 0.547 nan 8.270 nan 0.000 0.424 248 G N 0.354 109.192 108.800 0.064 0.000 2.421 248 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 248 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 248 G C 1.453 176.361 174.900 0.014 0.000 1.171 248 G CA 1.026 46.236 45.100 0.183 0.000 0.775 248 G HN 0.420 nan 8.290 nan 0.000 0.543 249 I N 1.276 121.605 120.570 -0.402 0.000 2.315 249 I HA -0.090 4.079 4.170 -0.001 0.000 0.248 249 I C 3.269 179.266 176.117 -0.201 0.000 1.117 249 I CA 0.798 61.738 61.300 -0.599 0.000 1.404 249 I CB -0.177 37.415 38.000 -0.680 0.000 1.071 249 I HN 0.234 nan 8.210 nan 0.000 0.419 250 A N 0.682 123.430 122.820 -0.120 0.000 1.908 250 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 250 A C 1.957 179.534 177.584 -0.012 0.000 1.181 250 A CA 2.147 54.152 52.037 -0.053 0.000 0.627 250 A CB -0.592 18.384 19.000 -0.040 0.000 0.818 250 A HN 0.334 nan 8.150 nan 0.000 0.445 251 D N -0.002 120.404 120.400 0.010 0.000 2.117 251 D HA -0.038 4.601 4.640 -0.001 0.000 0.197 251 D C 2.264 178.592 176.300 0.047 0.000 0.987 251 D CA 1.538 55.559 54.000 0.036 0.000 0.829 251 D CB -0.497 40.338 40.800 0.058 0.000 0.961 251 D HN 0.419 nan 8.370 nan 0.000 0.460 252 A N 0.797 123.668 122.820 0.084 0.000 1.902 252 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 252 A C 2.382 179.975 177.584 0.015 0.000 1.181 252 A CA 0.970 53.065 52.037 0.097 0.000 0.623 252 A CB -0.730 18.427 19.000 0.262 0.000 0.818 252 A HN 0.206 nan 8.150 nan 0.000 0.443 253 I N -1.084 119.495 120.570 0.015 0.000 2.226 253 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 253 I C 2.735 178.883 176.117 0.052 0.000 1.100 253 I CA 1.343 62.668 61.300 0.042 0.000 1.374 253 I CB -0.358 37.700 38.000 0.096 0.000 1.057 253 I HN 0.270 nan 8.210 nan 0.000 0.413 254 R N 0.534 121.056 120.500 0.037 0.000 2.096 254 R HA -0.222 4.118 4.340 -0.001 0.000 0.235 254 R C 2.236 178.543 176.300 0.012 0.000 1.127 254 R CA 1.608 57.729 56.100 0.035 0.000 0.968 254 R CB -0.245 30.068 30.300 0.021 0.000 0.861 254 R HN 0.312 nan 8.270 nan 0.000 0.440 255 E N 0.991 121.183 120.200 -0.013 0.000 2.047 255 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 255 E C 1.542 178.088 176.600 -0.091 0.000 0.987 255 E CA 1.430 57.808 56.400 -0.036 0.000 0.799 255 E CB 0.077 29.760 29.700 -0.028 0.000 0.752 255 E HN 0.162 nan 8.360 nan 0.000 0.449 256 E N -0.774 119.313 120.200 -0.188 0.000 2.158 256 E HA -0.040 4.310 4.350 -0.001 0.000 0.191 256 E C -0.074 176.235 176.600 -0.484 0.000 0.982 256 E CA 0.511 56.667 56.400 -0.407 0.000 0.823 256 E CB 0.087 29.397 29.700 -0.650 0.000 0.766 256 E HN 0.264 nan 8.360 nan 0.000 0.468 257 F N 1.877 121.817 119.950 -0.017 0.000 2.523 257 F HA 0.282 4.809 4.527 -0.001 0.000 0.322 257 F C -2.131 173.651 175.800 -0.030 0.000 1.361 257 F CA -3.300 54.681 58.000 -0.032 0.000 1.151 257 F CB 0.721 39.694 39.000 -0.044 0.000 1.391 257 F HN -0.208 nan 8.300 nan 0.000 0.566 258 P HA 0.115 nan 4.420 nan 0.000 0.269 258 P C -1.991 175.340 177.300 0.052 0.000 1.209 258 P CA -0.657 62.480 63.100 0.061 0.000 0.776 258 P CB 0.487 32.206 31.700 0.032 0.000 0.876 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726