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 1di7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATLRIGLVSI SDRXXXXXYQ DKGIPALEEW LTSALTTPFE LETRLIPDEQ DATA SEQUENCE AIIEQTLCEL VDEMSCHLVL TTGGTGPARR DVTPDATLAV ADREMPGFGE DATA SEQUENCE QMRQISLHFV PTAILSRQVG VIRKQALILN LPGQPKSIKE TLEGVKDAEG DATA SEQUENCE NVVVHGIFAS VPYCIQLLEG PYVETAPEVV AAFRPKSARR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 T N 1.318 115.916 114.554 0.073 0.000 2.832 3 T HA 0.451 4.801 4.350 -0.001 0.000 0.296 3 T C -0.004 174.782 174.700 0.143 0.000 0.968 3 T CA 0.109 62.270 62.100 0.101 0.000 1.107 3 T CB 0.404 69.327 68.868 0.091 0.000 0.916 3 T HN 0.820 nan 8.240 nan 0.000 0.517 4 L N 4.182 125.506 121.223 0.168 0.000 2.319 4 L HA 0.397 4.737 4.340 -0.001 0.000 0.280 4 L C 0.443 177.525 176.870 0.354 0.000 1.099 4 L CA -0.123 54.846 54.840 0.216 0.000 0.828 4 L CB 0.411 42.572 42.059 0.169 0.000 1.150 4 L HN 0.512 nan 8.230 nan 0.000 0.442 5 R N 6.038 126.844 120.500 0.510 0.000 2.207 5 R HA 0.579 4.919 4.340 -0.001 0.000 0.334 5 R C -1.282 175.132 176.300 0.189 0.000 1.013 5 R CA -0.411 55.838 56.100 0.248 0.000 0.858 5 R CB 0.433 30.768 30.300 0.059 0.000 1.094 5 R HN 0.748 nan 8.270 nan 0.000 0.457 6 I N 3.240 123.909 120.570 0.165 0.000 2.433 6 I HA 0.377 4.547 4.170 -0.001 0.000 0.292 6 I C 0.509 176.672 176.117 0.076 0.000 1.001 6 I CA -1.002 60.364 61.300 0.110 0.000 1.119 6 I CB 2.222 40.271 38.000 0.082 0.000 1.289 6 I HN 0.681 nan 8.210 nan 0.000 0.438 7 G N 6.746 115.573 108.800 0.044 0.000 2.348 7 G HA2 0.712 4.671 3.960 -0.001 0.000 0.312 7 G HA3 0.712 4.671 3.960 -0.001 0.000 0.312 7 G C -0.834 174.081 174.900 0.025 0.000 1.126 7 G CA -0.486 44.632 45.100 0.030 0.000 0.865 7 G HN 0.452 nan 8.290 nan 0.000 0.474 8 L N 2.280 123.519 121.223 0.026 0.000 2.349 8 L HA 0.492 4.832 4.340 -0.001 0.000 0.278 8 L C -0.696 176.181 176.870 0.012 0.000 0.996 8 L CA -1.029 53.822 54.840 0.019 0.000 0.825 8 L CB 2.208 44.283 42.059 0.027 0.000 1.243 8 L HN 0.157 nan 8.230 nan 0.000 0.412 9 V N 1.742 121.659 119.914 0.005 0.000 2.407 9 V HA 0.310 4.429 4.120 -0.001 0.000 0.291 9 V C -0.015 176.079 176.094 0.000 0.000 1.018 9 V CA -0.411 61.891 62.300 0.002 0.000 0.842 9 V CB 1.766 33.588 31.823 -0.002 0.000 0.996 9 V HN 0.782 nan 8.190 nan 0.000 0.426 10 S N 5.368 121.069 115.700 0.003 0.000 2.422 10 S HA 0.615 5.085 4.470 -0.001 0.000 0.308 10 S C -0.440 174.161 174.600 0.001 0.000 1.097 10 S CA -0.446 57.755 58.200 0.002 0.000 1.099 10 S CB 0.336 63.539 63.200 0.004 0.000 0.976 10 S HN 0.527 nan 8.310 nan 0.000 0.471 11 I N 5.470 126.040 120.570 -0.000 0.000 2.241 11 I HA 0.130 4.299 4.170 -0.001 0.000 0.294 11 I C 1.194 177.311 176.117 0.001 0.000 1.145 11 I CA 0.039 61.339 61.300 0.000 0.000 1.261 11 I CB 0.939 38.938 38.000 -0.001 0.000 1.475 11 I HN 0.754 nan 8.210 nan 0.000 0.533 12 S N 1.674 117.375 115.700 0.002 0.000 3.009 12 S HA -0.073 4.396 4.470 -0.001 0.000 0.243 12 S C 1.422 176.024 174.600 0.002 0.000 1.012 12 S CA -0.112 58.090 58.200 0.003 0.000 1.113 12 S CB -0.451 62.751 63.200 0.003 0.000 0.827 12 S HN 0.624 nan 8.310 nan 0.000 0.495 13 D N 2.375 122.776 120.400 0.002 0.000 2.149 13 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 13 D C 1.560 177.861 176.300 0.002 0.000 0.990 13 D CA 1.365 55.366 54.000 0.002 0.000 0.839 13 D CB -0.539 40.262 40.800 0.001 0.000 0.948 13 D HN 0.755 nan 8.370 nan 0.000 0.460 21 Q N 1.215 121.018 119.800 0.005 0.000 2.246 21 Q HA 0.418 4.758 4.340 -0.001 0.000 0.202 21 Q C 0.218 176.221 176.000 0.006 0.000 0.883 21 Q CA 0.630 56.437 55.803 0.006 0.000 0.952 21 Q CB -0.548 28.193 28.738 0.005 0.000 1.078 21 Q HN 1.154 nan 8.270 nan 0.000 0.493 22 D N 1.347 121.751 120.400 0.006 0.000 7.216 22 D HA -0.177 4.463 4.640 -0.001 0.000 0.166 22 D C 0.645 176.950 176.300 0.008 0.000 1.310 22 D CA 1.021 55.025 54.000 0.007 0.000 0.825 22 D CB 0.180 40.985 40.800 0.007 0.000 1.567 22 D HN 0.585 nan 8.370 nan 0.000 0.908 23 K N 2.498 122.902 120.400 0.006 0.000 2.374 23 K HA 0.141 4.461 4.320 -0.001 0.000 0.196 23 K C 1.910 178.514 176.600 0.006 0.000 1.023 23 K CA 0.296 56.587 56.287 0.007 0.000 1.103 23 K CB 0.637 33.141 32.500 0.005 0.000 0.848 23 K HN 0.412 nan 8.250 nan 0.000 0.528 24 G N 2.805 111.608 108.800 0.005 0.000 2.524 24 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.215 24 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.215 24 G C 1.464 176.368 174.900 0.007 0.000 1.239 24 G CA 0.386 45.487 45.100 0.002 0.000 0.798 24 G HN 0.013 nan 8.290 nan 0.000 0.557 25 I N 2.225 122.802 120.570 0.012 0.000 2.127 25 I HA -0.111 4.059 4.170 -0.001 0.000 0.241 25 I C 0.071 176.204 176.117 0.027 0.000 1.075 25 I CA 1.409 62.721 61.300 0.020 0.000 1.334 25 I CB -2.060 35.953 38.000 0.021 0.000 1.040 25 I HN 0.142 nan 8.210 nan 0.000 0.405 26 P HA -0.118 nan 4.420 nan 0.000 0.216 26 P C 1.664 178.985 177.300 0.035 0.000 1.150 26 P CA 1.992 65.109 63.100 0.029 0.000 0.837 26 P CB -0.036 31.677 31.700 0.022 0.000 0.786 27 A N -0.801 122.035 122.820 0.028 0.000 1.930 27 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 27 A C 2.230 179.848 177.584 0.056 0.000 1.175 27 A CA 1.309 53.366 52.037 0.033 0.000 0.627 27 A CB -1.581 17.424 19.000 0.008 0.000 0.815 27 A HN 0.118 nan 8.150 nan 0.000 0.443 28 L N -0.881 120.365 121.223 0.039 0.000 2.056 28 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 28 L C 2.603 179.516 176.870 0.072 0.000 1.078 28 L CA 1.458 56.328 54.840 0.049 0.000 0.749 28 L CB -0.524 41.545 42.059 0.016 0.000 0.901 28 L HN 0.466 nan 8.230 nan 0.000 0.433 29 E N 0.049 120.288 120.200 0.064 0.000 2.077 29 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 29 E C 2.064 178.712 176.600 0.080 0.000 0.989 29 E CA 1.389 57.840 56.400 0.084 0.000 0.800 29 E CB -0.014 29.737 29.700 0.085 0.000 0.746 29 E HN 0.510 nan 8.360 nan 0.000 0.452 30 E N -0.071 120.172 120.200 0.070 0.000 2.051 30 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 30 E C 1.707 178.328 176.600 0.034 0.000 0.991 30 E CA 1.114 57.545 56.400 0.052 0.000 0.799 30 E CB -0.198 29.533 29.700 0.053 0.000 0.748 30 E HN 0.331 nan 8.360 nan 0.000 0.449 31 W N 1.359 122.603 121.300 -0.093 0.000 2.379 31 W HA -0.115 4.545 4.660 -0.000 0.000 0.307 31 W C 1.814 178.210 176.519 -0.204 0.000 1.200 31 W CA 1.241 58.499 57.345 -0.144 0.000 1.297 31 W CB -0.242 29.116 29.460 -0.171 0.000 1.140 31 W HN -0.040 nan 8.180 nan 0.000 0.507 32 L N -0.295 120.871 121.223 -0.095 0.000 2.042 32 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 32 L C 2.378 179.024 176.870 -0.374 0.000 1.076 32 L CA 1.929 56.535 54.840 -0.390 0.000 0.749 32 L CB -1.387 40.410 42.059 -0.438 0.000 0.893 32 L HN -0.074 nan 8.230 nan 0.000 0.432 33 T N -0.975 113.527 114.554 -0.087 0.000 2.833 33 T HA -0.172 4.178 4.350 -0.001 0.000 0.269 33 T C 2.099 176.749 174.700 -0.083 0.000 1.054 33 T CA 1.615 63.773 62.100 0.097 0.000 1.135 33 T CB -0.184 68.750 68.868 0.109 0.000 0.869 33 T HN 0.561 nan 8.240 nan 0.000 0.466 34 S N 1.254 116.804 115.700 -0.251 0.000 2.414 34 S HA 0.194 4.663 4.470 -0.001 0.000 0.227 34 S C 2.317 176.646 174.600 -0.452 0.000 1.022 34 S CA 0.670 58.678 58.200 -0.319 0.000 0.958 34 S CB -0.304 62.688 63.200 -0.348 0.000 0.797 34 S HN 0.457 nan 8.310 nan 0.000 0.493 35 A N 1.183 123.551 122.820 -0.753 0.000 1.975 35 A HA 0.469 4.789 4.320 -0.001 0.000 0.215 35 A C 0.985 178.325 177.584 -0.407 0.000 1.170 35 A CA 0.124 51.681 52.037 -0.800 0.000 0.656 35 A CB -0.400 17.599 19.000 -1.670 0.000 0.821 35 A HN 0.529 nan 8.150 nan 0.000 0.449 36 L N 0.453 121.500 121.223 -0.293 0.000 2.326 36 L HA 0.275 4.615 4.340 -0.001 0.000 0.278 36 L C 1.505 178.382 176.870 0.012 0.000 1.092 36 L CA 0.150 54.946 54.840 -0.074 0.000 0.810 36 L CB 1.585 43.646 42.059 0.004 0.000 1.153 36 L HN 0.396 nan 8.230 nan 0.000 0.439 37 T N -3.720 110.852 114.554 0.030 0.000 2.990 37 T HA 0.075 4.424 4.350 -0.001 0.000 0.250 37 T C 0.710 175.448 174.700 0.064 0.000 1.041 37 T CA 0.108 62.228 62.100 0.034 0.000 1.010 37 T CB 0.007 68.885 68.868 0.017 0.000 1.003 37 T HN 0.615 nan 8.240 nan 0.000 0.499 38 T N 1.913 116.523 114.554 0.095 0.000 2.918 38 T HA 0.603 4.952 4.350 -0.001 0.000 0.283 38 T C -2.817 171.970 174.700 0.146 0.000 1.001 38 T CA -1.909 60.255 62.100 0.107 0.000 1.041 38 T CB 1.076 70.011 68.868 0.112 0.000 1.028 38 T HN 0.017 nan 8.240 nan 0.000 0.511 39 P HA 0.351 nan 4.420 nan 0.000 0.271 39 P C -0.963 176.441 177.300 0.173 0.000 1.218 39 P CA -0.305 62.832 63.100 0.061 0.000 0.780 39 P CB 0.148 31.857 31.700 0.015 0.000 0.901 40 F N -1.218 118.752 119.950 0.033 0.000 2.686 40 F HA 0.688 5.215 4.527 -0.000 0.000 0.311 40 F C -1.174 174.653 175.800 0.045 0.000 1.128 40 F CA -1.222 56.809 58.000 0.051 0.000 0.946 40 F CB 1.668 40.702 39.000 0.057 0.000 1.336 40 F HN 0.379 nan 8.300 nan 0.000 0.457 41 E N 2.345 122.709 120.200 0.273 0.000 2.317 41 E HA 0.701 5.051 4.350 -0.001 0.000 0.270 41 E C -1.887 174.870 176.600 0.262 0.000 0.885 41 E CA -1.053 55.436 56.400 0.149 0.000 0.760 41 E CB 3.035 32.782 29.700 0.078 0.000 1.227 41 E HN 0.729 nan 8.360 nan 0.000 0.434 42 L N 1.412 122.754 121.223 0.198 0.000 2.334 42 L HA 0.482 4.821 4.340 -0.001 0.000 0.273 42 L C -0.236 176.691 176.870 0.096 0.000 1.013 42 L CA -1.028 53.917 54.840 0.175 0.000 0.816 42 L CB 1.643 43.822 42.059 0.199 0.000 1.278 42 L HN 0.530 nan 8.230 nan 0.000 0.431 43 E N 2.194 122.439 120.200 0.075 0.000 2.267 43 E HA 0.263 4.613 4.350 -0.001 0.000 0.248 43 E C -0.732 175.892 176.600 0.039 0.000 0.899 43 E CA -0.286 56.141 56.400 0.045 0.000 0.764 43 E CB 2.049 31.767 29.700 0.030 0.000 1.227 43 E HN 0.643 nan 8.360 nan 0.000 0.421 44 T N 1.107 115.682 114.554 0.035 0.000 2.867 44 T HA 0.710 5.059 4.350 -0.001 0.000 0.282 44 T C 0.133 174.844 174.700 0.019 0.000 1.000 44 T CA -0.920 61.198 62.100 0.029 0.000 1.042 44 T CB 1.663 70.551 68.868 0.033 0.000 0.973 44 T HN 0.145 nan 8.240 nan 0.000 0.465 45 R N 1.740 122.249 120.500 0.015 0.000 2.584 45 R HA 0.536 4.876 4.340 -0.001 0.000 0.276 45 R C -1.804 174.501 176.300 0.008 0.000 1.046 45 R CA -0.901 55.206 56.100 0.010 0.000 0.906 45 R CB 1.931 32.236 30.300 0.007 0.000 1.215 45 R HN 0.648 nan 8.270 nan 0.000 0.449 46 L N 4.813 126.040 121.223 0.007 0.000 2.342 46 L HA 0.613 4.953 4.340 -0.001 0.000 0.276 46 L C -0.625 176.248 176.870 0.004 0.000 0.997 46 L CA -0.523 54.321 54.840 0.006 0.000 0.838 46 L CB 0.998 43.061 42.059 0.007 0.000 1.224 46 L HN 0.678 nan 8.230 nan 0.000 0.416 47 I N 2.731 123.303 120.570 0.003 0.000 3.074 47 I HA 0.797 4.967 4.170 -0.001 0.000 0.310 47 I C -2.671 173.447 176.117 0.002 0.000 1.153 47 I CA -2.249 59.053 61.300 0.002 0.000 0.993 47 I CB 2.398 40.399 38.000 0.001 0.000 1.237 47 I HN 0.344 nan 8.210 nan 0.000 0.443 48 P HA 0.092 nan 4.420 nan 0.000 0.276 48 P C -0.889 176.411 177.300 0.001 0.000 1.261 48 P CA -0.043 63.057 63.100 0.001 0.000 0.800 48 P CB 0.647 32.347 31.700 0.001 0.000 1.066 49 D N 0.387 120.787 120.400 0.001 0.000 2.608 49 D HA 0.263 4.903 4.640 -0.001 0.000 0.224 49 D C -0.218 176.082 176.300 -0.000 0.000 1.123 49 D CA 0.458 54.458 54.000 0.000 0.000 1.030 49 D CB -1.010 39.791 40.800 0.000 0.000 1.093 49 D HN 0.456 nan 8.370 nan 0.000 0.497 50 E N 1.477 121.676 120.200 -0.000 0.000 2.218 50 E HA 0.188 4.538 4.350 -0.001 0.000 0.263 50 E C 0.740 177.339 176.600 -0.001 0.000 0.879 50 E CA -0.652 55.748 56.400 -0.000 0.000 0.762 50 E CB 1.198 30.898 29.700 -0.000 0.000 1.166 50 E HN 0.356 nan 8.360 nan 0.000 0.415 51 Q N 1.456 121.256 119.800 -0.001 0.000 2.077 51 Q HA -0.241 4.099 4.340 -0.001 0.000 0.206 51 Q C 2.267 178.266 176.000 -0.002 0.000 0.989 51 Q CA 2.679 58.481 55.803 -0.001 0.000 0.853 51 Q CB -0.180 28.557 28.738 -0.001 0.000 0.907 51 Q HN 0.881 nan 8.270 nan 0.000 0.418 52 A N 0.371 123.190 122.820 -0.001 0.000 1.933 52 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 52 A C 1.936 179.519 177.584 -0.002 0.000 1.175 52 A CA 1.358 53.394 52.037 -0.001 0.000 0.628 52 A CB -0.599 18.401 19.000 -0.001 0.000 0.814 52 A HN 0.492 nan 8.150 nan 0.000 0.444 53 I N -0.500 120.069 120.570 -0.001 0.000 2.353 53 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 53 I C 2.191 178.307 176.117 -0.002 0.000 1.119 53 I CA 1.020 62.319 61.300 -0.001 0.000 1.417 53 I CB -0.316 37.684 38.000 -0.001 0.000 1.078 53 I HN 0.296 nan 8.210 nan 0.000 0.421 54 I N 0.757 121.326 120.570 -0.002 0.000 2.252 54 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 54 I C 2.439 178.554 176.117 -0.004 0.000 1.102 54 I CA 1.428 62.726 61.300 -0.003 0.000 1.385 54 I CB -0.428 37.569 38.000 -0.003 0.000 1.064 54 I HN 0.223 nan 8.210 nan 0.000 0.414 55 E N 0.611 120.808 120.200 -0.004 0.000 2.058 55 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 55 E C 2.246 178.844 176.600 -0.005 0.000 0.997 55 E CA 1.120 57.518 56.400 -0.004 0.000 0.801 55 E CB -0.150 29.548 29.700 -0.004 0.000 0.746 55 E HN 0.520 nan 8.360 nan 0.000 0.450 56 Q N 0.088 119.886 119.800 -0.004 0.000 2.084 56 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 56 Q C 2.326 178.323 176.000 -0.004 0.000 0.978 56 Q CA 1.490 57.291 55.803 -0.004 0.000 0.844 56 Q CB -0.415 28.322 28.738 -0.003 0.000 0.898 56 Q HN 0.294 nan 8.270 nan 0.000 0.426 57 T N 2.034 116.585 114.554 -0.004 0.000 2.746 57 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 57 T C 2.093 176.789 174.700 -0.006 0.000 1.039 57 T CA 0.797 62.895 62.100 -0.004 0.000 1.142 57 T CB -0.188 68.679 68.868 -0.003 0.000 0.866 57 T HN 0.158 nan 8.240 nan 0.000 0.444 58 L N 0.329 121.547 121.223 -0.007 0.000 2.056 58 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 58 L C 2.858 179.721 176.870 -0.011 0.000 1.078 58 L CA 0.887 55.721 54.840 -0.010 0.000 0.749 58 L CB -0.687 41.365 42.059 -0.012 0.000 0.901 58 L HN 0.374 nan 8.230 nan 0.000 0.433 59 C N -0.246 119.049 119.300 -0.009 0.000 2.440 59 C HA -0.151 4.309 4.460 -0.001 0.000 0.278 59 C C 2.777 177.761 174.990 -0.011 0.000 1.295 59 C CA 0.920 59.932 59.018 -0.010 0.000 1.738 59 C CB -0.690 27.046 27.740 -0.007 0.000 1.987 59 C HN 0.582 nan 8.230 nan 0.000 0.492 60 E N 0.756 120.951 120.200 -0.009 0.000 2.077 60 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 60 E C 1.986 178.578 176.600 -0.013 0.000 0.989 60 E CA 1.197 57.591 56.400 -0.009 0.000 0.800 60 E CB -0.203 29.494 29.700 -0.006 0.000 0.746 60 E HN 0.629 nan 8.360 nan 0.000 0.452 61 L N 0.839 122.054 121.223 -0.013 0.000 2.109 61 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 61 L C 2.734 179.587 176.870 -0.028 0.000 1.086 61 L CA 1.077 55.907 54.840 -0.016 0.000 0.760 61 L CB -0.307 41.746 42.059 -0.011 0.000 0.910 61 L HN 0.217 nan 8.230 nan 0.000 0.437 62 V N -3.613 116.285 119.914 -0.026 0.000 2.379 62 V HA -0.087 4.033 4.120 -0.001 0.000 0.243 62 V C 1.846 177.919 176.094 -0.035 0.000 1.035 62 V CA 1.358 63.638 62.300 -0.034 0.000 1.035 62 V CB -0.576 31.233 31.823 -0.024 0.000 0.673 62 V HN 0.247 nan 8.190 nan 0.000 0.457 63 D N 0.459 120.845 120.400 -0.024 0.000 2.106 63 D HA -0.064 4.576 4.640 -0.001 0.000 0.203 63 D C 2.202 178.489 176.300 -0.022 0.000 0.977 63 D CA 1.751 55.739 54.000 -0.020 0.000 0.844 63 D CB -0.125 40.667 40.800 -0.013 0.000 1.002 63 D HN 0.529 nan 8.370 nan 0.000 0.461 64 E N -0.363 119.825 120.200 -0.019 0.000 2.076 64 E HA 0.049 4.399 4.350 -0.001 0.000 0.190 64 E C 1.793 178.380 176.600 -0.022 0.000 0.979 64 E CA 0.638 57.027 56.400 -0.017 0.000 0.807 64 E CB 0.101 29.794 29.700 -0.012 0.000 0.761 64 E HN 0.064 nan 8.360 nan 0.000 0.454 65 M N -0.035 119.549 119.600 -0.027 0.000 2.561 65 M HA 0.162 4.641 4.480 -0.001 0.000 0.238 65 M C 0.119 176.382 176.300 -0.062 0.000 1.131 65 M CA 0.335 55.616 55.300 -0.032 0.000 1.046 65 M CB -0.256 32.331 32.600 -0.022 0.000 1.532 65 M HN -0.142 nan 8.290 nan 0.000 0.497 66 S N 0.567 116.220 115.700 -0.077 0.000 3.631 66 S HA -0.141 4.329 4.470 -0.001 0.000 0.366 66 S C 0.346 174.798 174.600 -0.247 0.000 0.993 66 S CA 0.121 58.241 58.200 -0.134 0.000 1.167 66 S CB -2.256 60.872 63.200 -0.120 0.000 0.909 66 S HN 0.581 nan 8.310 nan 0.000 0.478 67 C N 0.954 120.151 119.300 -0.172 0.000 2.601 67 C HA 0.277 4.736 4.460 -0.001 0.000 0.409 67 C C 1.927 176.798 174.990 -0.197 0.000 1.293 67 C CA -0.367 58.546 59.018 -0.174 0.000 2.101 67 C CB -0.171 27.536 27.740 -0.055 0.000 2.639 67 C HN 0.736 nan 8.230 nan 0.000 0.592 68 H N 0.799 119.883 119.070 0.025 0.000 2.497 68 H HA 0.270 4.825 4.556 -0.001 0.000 0.282 68 H C 0.116 175.444 175.328 0.000 0.000 1.003 68 H CA 0.399 56.456 56.048 0.015 0.000 1.307 68 H CB 0.104 29.881 29.762 0.025 0.000 1.437 68 H HN 0.432 nan 8.280 nan 0.000 0.544 69 L N 0.588 121.879 121.223 0.114 0.000 2.455 69 L HA 0.518 4.858 4.340 -0.001 0.000 0.264 69 L C -1.631 175.257 176.870 0.030 0.000 0.968 69 L CA -0.872 54.001 54.840 0.055 0.000 0.827 69 L CB 2.156 44.259 42.059 0.073 0.000 1.317 69 L HN -0.202 nan 8.230 nan 0.000 0.407 70 V N 5.878 125.790 119.914 -0.003 0.000 2.531 70 V HA 0.536 4.656 4.120 -0.001 0.000 0.301 70 V C -0.539 175.542 176.094 -0.022 0.000 1.034 70 V CA -0.485 61.811 62.300 -0.008 0.000 0.865 70 V CB 1.765 33.578 31.823 -0.016 0.000 0.995 70 V HN 0.622 nan 8.190 nan 0.000 0.424 71 L N 4.735 125.953 121.223 -0.010 0.000 2.333 71 L HA 0.722 5.062 4.340 -0.001 0.000 0.280 71 L C 0.324 177.182 176.870 -0.019 0.000 1.004 71 L CA -0.363 54.465 54.840 -0.020 0.000 0.820 71 L CB 2.217 44.272 42.059 -0.006 0.000 1.247 71 L HN 0.790 nan 8.230 nan 0.000 0.416 72 T N -1.117 113.422 114.554 -0.026 0.000 2.925 72 T HA 0.665 5.015 4.350 -0.001 0.000 0.285 72 T C -0.172 174.517 174.700 -0.018 0.000 1.021 72 T CA -0.599 61.490 62.100 -0.018 0.000 1.042 72 T CB 1.996 70.854 68.868 -0.017 0.000 1.037 72 T HN 0.438 nan 8.240 nan 0.000 0.481 73 T N 1.325 115.871 114.554 -0.012 0.000 2.881 73 T HA 0.751 5.100 4.350 -0.001 0.000 0.290 73 T C 0.090 174.787 174.700 -0.005 0.000 1.000 73 T CA 0.309 62.402 62.100 -0.011 0.000 0.978 73 T CB 0.900 69.761 68.868 -0.012 0.000 0.997 73 T HN 1.581 nan 8.240 nan 0.000 0.443 74 G N 1.123 109.921 108.800 -0.002 0.000 2.662 74 G HA2 0.376 4.336 3.960 -0.001 0.000 0.686 74 G HA3 0.376 4.336 3.960 -0.001 0.000 0.686 74 G C 0.551 175.451 174.900 -0.000 0.000 1.271 74 G CA 0.033 45.134 45.100 0.000 0.000 0.816 74 G HN 1.829 nan 8.290 nan 0.000 0.608 75 G N -1.176 107.625 108.800 0.001 0.000 2.221 75 G HA2 0.118 4.077 3.960 -0.001 0.000 0.265 75 G HA3 0.118 4.077 3.960 -0.001 0.000 0.265 75 G C 1.093 175.993 174.900 0.000 0.000 1.041 75 G CA 1.720 46.821 45.100 0.001 0.000 0.807 75 G HN 2.629 nan 8.290 nan 0.000 0.502 76 T N -2.802 111.753 114.554 0.002 0.000 3.044 76 T HA 0.562 4.912 4.350 -0.001 0.000 0.260 76 T C 1.425 176.126 174.700 0.001 0.000 1.019 76 T CA 0.975 63.076 62.100 0.002 0.000 0.921 76 T CB 0.998 69.868 68.868 0.003 0.000 1.053 76 T HN 1.245 nan 8.240 nan 0.000 0.533 77 G N 2.357 111.158 108.800 0.001 0.000 2.563 77 G HA2 0.478 4.438 3.960 -0.001 0.000 0.283 77 G HA3 0.478 4.438 3.960 -0.001 0.000 0.283 77 G C -1.252 173.647 174.900 -0.001 0.000 1.309 77 G CA -1.202 43.898 45.100 -0.000 0.000 1.022 77 G HN 0.116 nan 8.290 nan 0.000 0.501 78 P HA 0.116 nan 4.420 nan 0.000 0.227 78 P C 0.896 178.195 177.300 -0.002 0.000 1.161 78 P CA 0.702 63.800 63.100 -0.002 0.000 0.788 78 P CB 0.049 31.747 31.700 -0.004 0.000 0.822 79 A N 0.520 123.340 122.820 -0.001 0.000 2.561 79 A HA 0.291 4.610 4.320 -0.001 0.000 0.234 79 A C 2.011 179.595 177.584 -0.001 0.000 1.055 79 A CA 0.648 52.684 52.037 -0.001 0.000 0.756 79 A CB -0.215 18.784 19.000 -0.000 0.000 0.986 79 A HN 0.222 nan 8.150 nan 0.000 0.505 80 R N 1.698 122.197 120.500 -0.001 0.000 2.139 80 R HA -0.190 4.149 4.340 -0.001 0.000 0.243 80 R C 2.013 178.313 176.300 -0.000 0.000 1.145 80 R CA 2.394 58.493 56.100 -0.000 0.000 0.976 80 R CB -1.070 29.230 30.300 -0.000 0.000 0.866 80 R HN 0.860 nan 8.270 nan 0.000 0.449 81 R N 1.313 121.813 120.500 -0.000 0.000 2.115 81 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 81 R C -0.198 176.102 176.300 0.000 0.000 1.111 81 R CA 1.038 57.138 56.100 0.000 0.000 0.976 81 R CB -0.366 29.934 30.300 0.000 0.000 0.870 81 R HN 0.464 nan 8.270 nan 0.000 0.445 82 D N 0.253 120.653 120.400 0.000 0.000 2.342 82 D HA 0.027 4.667 4.640 -0.001 0.000 0.260 82 D C 0.082 176.382 176.300 -0.000 0.000 1.278 82 D CA 0.327 54.327 54.000 0.000 0.000 0.910 82 D CB 1.390 42.190 40.800 0.000 0.000 1.079 82 D HN 0.155 nan 8.370 nan 0.000 0.496 83 V N 0.029 119.942 119.914 -0.000 0.000 3.111 83 V HA 0.122 4.242 4.120 -0.001 0.000 0.343 83 V C 1.395 177.488 176.094 -0.001 0.000 1.417 83 V CA -0.371 61.929 62.300 -0.001 0.000 1.142 83 V CB 0.304 32.127 31.823 -0.001 0.000 1.114 83 V HN 0.251 nan 8.190 nan 0.000 0.520 84 T N 2.183 116.736 114.554 -0.002 0.000 2.708 84 T HA -0.025 4.325 4.350 -0.001 0.000 0.266 84 T C -0.264 174.434 174.700 -0.004 0.000 1.037 84 T CA 2.610 64.708 62.100 -0.004 0.000 1.146 84 T CB -0.972 67.893 68.868 -0.004 0.000 0.865 84 T HN 0.526 nan 8.240 nan 0.000 0.435 85 P HA -0.011 nan 4.420 nan 0.000 0.218 85 P C 0.594 177.894 177.300 -0.000 0.000 1.149 85 P CA 1.108 64.207 63.100 -0.001 0.000 0.817 85 P CB -0.160 31.541 31.700 0.002 0.000 0.785 86 D N -0.158 120.241 120.400 -0.000 0.000 2.117 86 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 86 D C 2.108 178.407 176.300 -0.001 0.000 0.982 86 D CA 1.505 55.505 54.000 -0.000 0.000 0.828 86 D CB -0.905 39.895 40.800 -0.000 0.000 0.967 86 D HN 0.050 nan 8.370 nan 0.000 0.464 87 A N 0.266 123.084 122.820 -0.002 0.000 1.933 87 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 87 A C 2.259 179.840 177.584 -0.005 0.000 1.175 87 A CA 1.853 53.888 52.037 -0.004 0.000 0.628 87 A CB -0.987 18.011 19.000 -0.004 0.000 0.814 87 A HN 0.203 nan 8.150 nan 0.000 0.444 88 T N 0.532 115.082 114.554 -0.006 0.000 2.708 88 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 88 T C 1.794 176.491 174.700 -0.006 0.000 1.037 88 T CA 1.469 63.563 62.100 -0.009 0.000 1.146 88 T CB -0.375 68.486 68.868 -0.013 0.000 0.865 88 T HN 0.363 nan 8.240 nan 0.000 0.435 89 L N 0.746 121.968 121.223 -0.002 0.000 2.141 89 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 89 L C 2.998 179.868 176.870 0.000 0.000 1.094 89 L CA 0.975 55.816 54.840 0.001 0.000 0.763 89 L CB -0.617 41.444 42.059 0.004 0.000 0.908 89 L HN 0.246 nan 8.230 nan 0.000 0.437 90 A N -0.049 122.771 122.820 -0.001 0.000 1.972 90 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 90 A C 2.092 179.675 177.584 -0.002 0.000 1.169 90 A CA 1.764 53.801 52.037 -0.001 0.000 0.635 90 A CB -0.619 18.380 19.000 -0.001 0.000 0.810 90 A HN 0.348 nan 8.150 nan 0.000 0.446 91 V N -3.877 116.035 119.914 -0.003 0.000 3.647 91 V HA 0.603 4.722 4.120 -0.001 0.000 0.279 91 V C 0.982 177.073 176.094 -0.004 0.000 1.314 91 V CA -0.055 62.242 62.300 -0.004 0.000 1.125 91 V CB -1.228 30.591 31.823 -0.007 0.000 0.907 91 V HN 0.539 nan 8.190 nan 0.000 0.434 92 A N 0.714 123.532 122.820 -0.003 0.000 2.371 92 A HA 0.442 4.762 4.320 -0.001 0.000 0.257 92 A C 0.830 178.415 177.584 0.001 0.000 1.089 92 A CA 0.233 52.269 52.037 -0.001 0.000 0.794 92 A CB 0.317 19.319 19.000 0.002 0.000 1.029 92 A HN 0.377 nan 8.150 nan 0.000 0.488 93 D N -0.394 120.007 120.400 0.002 0.000 2.338 93 D HA 0.115 4.754 4.640 -0.001 0.000 0.208 93 D C 0.725 177.029 176.300 0.006 0.000 0.997 93 D CA 0.850 54.852 54.000 0.003 0.000 0.880 93 D CB 0.328 41.129 40.800 0.003 0.000 0.980 93 D HN 0.652 nan 8.370 nan 0.000 0.509 94 R N 0.499 121.005 120.500 0.009 0.000 2.604 94 R HA 0.288 4.628 4.340 -0.001 0.000 0.270 94 R C -1.550 174.764 176.300 0.022 0.000 1.052 94 R CA -0.565 55.544 56.100 0.014 0.000 0.902 94 R CB 1.944 32.252 30.300 0.015 0.000 1.233 94 R HN -0.303 nan 8.270 nan 0.000 0.455 95 E N 3.467 123.683 120.200 0.027 0.000 2.266 95 E HA 0.277 4.627 4.350 -0.001 0.000 0.277 95 E C -0.828 175.807 176.600 0.059 0.000 1.018 95 E CA -0.382 56.041 56.400 0.039 0.000 0.840 95 E CB 1.073 30.792 29.700 0.031 0.000 1.082 95 E HN 0.498 nan 8.360 nan 0.000 0.395 96 M N 6.916 126.576 119.600 0.099 0.000 2.325 96 M HA 0.207 4.686 4.480 -0.001 0.000 0.305 96 M C -2.000 174.381 176.300 0.134 0.000 1.047 96 M CA -2.318 53.070 55.300 0.147 0.000 0.981 96 M CB 1.030 33.825 32.600 0.326 0.000 1.307 96 M HN 0.376 nan 8.290 nan 0.000 0.418 97 P HA -0.141 nan 4.420 nan 0.000 0.216 97 P C 1.397 178.717 177.300 0.034 0.000 1.150 97 P CA 1.672 64.800 63.100 0.046 0.000 0.843 97 P CB 0.146 31.859 31.700 0.021 0.000 0.787 98 G N -1.122 107.667 108.800 -0.019 0.000 2.432 98 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 98 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 98 G C 1.419 176.267 174.900 -0.086 0.000 1.135 98 G CA 0.182 45.229 45.100 -0.089 0.000 0.767 98 G HN 0.195 nan 8.290 nan 0.000 0.550 99 F N 1.256 121.213 119.950 0.012 0.000 2.113 99 F HA 0.039 4.566 4.527 -0.001 0.000 0.297 99 F C 2.919 178.727 175.800 0.015 0.000 1.103 99 F CA 0.962 58.971 58.000 0.015 0.000 1.248 99 F CB -0.213 38.792 39.000 0.008 0.000 0.999 99 F HN 0.204 nan 8.300 nan 0.000 0.475 100 G N -0.419 108.500 108.800 0.197 0.000 2.404 100 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.215 100 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.215 100 G C 1.424 176.367 174.900 0.071 0.000 1.174 100 G CA 0.818 45.984 45.100 0.110 0.000 0.780 100 G HN 0.322 nan 8.290 nan 0.000 0.537 101 E N -0.335 119.897 120.200 0.053 0.000 2.058 101 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 101 E C 2.514 179.132 176.600 0.029 0.000 0.997 101 E CA 1.318 57.733 56.400 0.026 0.000 0.801 101 E CB -0.102 29.604 29.700 0.010 0.000 0.746 101 E HN 0.349 nan 8.360 nan 0.000 0.450 102 Q N 0.186 120.008 119.800 0.036 0.000 2.245 102 Q HA 0.009 4.349 4.340 -0.001 0.000 0.201 102 Q C 1.893 177.938 176.000 0.075 0.000 0.955 102 Q CA 1.111 56.941 55.803 0.046 0.000 0.870 102 Q CB 0.089 28.843 28.738 0.026 0.000 0.945 102 Q HN 0.270 nan 8.270 nan 0.000 0.461 103 M N -0.790 118.868 119.600 0.097 0.000 2.159 103 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 103 M C 1.962 178.286 176.300 0.039 0.000 1.063 103 M CA 1.492 56.850 55.300 0.098 0.000 1.110 103 M CB -0.102 32.564 32.600 0.109 0.000 1.374 103 M HN 0.131 nan 8.290 nan 0.000 0.411 104 R N -0.367 120.143 120.500 0.018 0.000 2.090 104 R HA -0.099 4.241 4.340 -0.001 0.000 0.228 104 R C 2.294 178.567 176.300 -0.045 0.000 1.110 104 R CA 0.896 56.980 56.100 -0.026 0.000 0.973 104 R CB -0.157 30.131 30.300 -0.019 0.000 0.869 104 R HN 0.387 nan 8.270 nan 0.000 0.440 105 Q N 0.619 120.416 119.800 -0.004 0.000 2.084 105 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 105 Q C 2.191 178.225 176.000 0.056 0.000 0.978 105 Q CA 1.364 57.173 55.803 0.012 0.000 0.844 105 Q CB -0.155 28.607 28.738 0.041 0.000 0.898 105 Q HN 0.398 nan 8.270 nan 0.000 0.426 106 I N 1.016 121.629 120.570 0.072 0.000 2.142 106 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 106 I C 2.401 178.455 176.117 -0.105 0.000 1.078 106 I CA 1.560 62.937 61.300 0.127 0.000 1.343 106 I CB -0.430 37.678 38.000 0.181 0.000 1.046 106 I HN 0.173 nan 8.210 nan 0.000 0.405 107 S N 0.797 116.278 115.700 -0.365 0.000 2.442 107 S HA -0.139 4.331 4.470 -0.001 0.000 0.236 107 S C 1.957 176.115 174.600 -0.737 0.000 1.007 107 S CA 0.571 58.124 58.200 -1.078 0.000 0.965 107 S CB -0.625 62.273 63.200 -0.504 0.000 0.773 107 S HN 0.238 nan 8.310 nan 0.000 0.504 108 L N 2.339 123.351 121.223 -0.352 0.000 2.263 108 L HA -0.117 4.223 4.340 -0.001 0.000 0.216 108 L C 2.380 179.048 176.870 -0.336 0.000 1.111 108 L CA 1.520 56.180 54.840 -0.299 0.000 0.773 108 L CB -1.342 40.571 42.059 -0.245 0.000 0.906 108 L HN 0.510 nan 8.230 nan 0.000 0.439 109 H N -1.970 116.932 119.070 -0.280 0.000 2.470 109 H HA -0.049 4.507 4.556 0.000 0.000 0.289 109 H C 1.640 176.982 175.328 0.023 0.000 1.033 109 H CA 1.733 57.734 56.048 -0.077 0.000 1.331 109 H CB 0.145 29.957 29.762 0.083 0.000 1.414 109 H HN 0.518 nan 8.280 nan 0.000 0.545 110 F N -1.374 118.638 119.950 0.103 0.000 2.767 110 F HA 0.383 4.910 4.527 -0.001 0.000 0.323 110 F C 0.124 175.939 175.800 0.025 0.000 1.091 110 F CA -0.349 57.683 58.000 0.054 0.000 1.192 110 F CB 0.328 39.355 39.000 0.044 0.000 1.056 110 F HN -0.287 nan 8.300 nan 0.000 0.571 111 V N 2.353 122.190 119.914 -0.129 0.000 2.357 111 V HA 0.280 4.400 4.120 -0.001 0.000 0.281 111 V C -1.707 174.334 176.094 -0.089 0.000 1.015 111 V CA -1.578 60.685 62.300 -0.060 0.000 0.827 111 V CB 1.396 33.170 31.823 -0.081 0.000 1.018 111 V HN -0.178 nan 8.190 nan 0.000 0.432 112 P HA -0.164 nan 4.420 nan 0.000 0.216 112 P C 1.275 178.540 177.300 -0.058 0.000 1.154 112 P CA 1.721 64.790 63.100 -0.052 0.000 0.865 112 P CB 0.064 31.748 31.700 -0.025 0.000 0.789 113 T N -4.289 110.237 114.554 -0.045 0.000 3.287 113 T HA 0.527 4.877 4.350 -0.001 0.000 0.253 113 T C 1.418 176.087 174.700 -0.051 0.000 0.975 113 T CA 0.144 62.219 62.100 -0.042 0.000 0.912 113 T CB -0.590 68.263 68.868 -0.025 0.000 1.071 113 T HN 0.005 nan 8.240 nan 0.000 0.578 114 A N 2.482 125.253 122.820 -0.081 0.000 1.986 114 A HA -0.031 4.288 4.320 -0.001 0.000 0.220 114 A C 2.177 179.722 177.584 -0.064 0.000 1.171 114 A CA 1.605 53.587 52.037 -0.093 0.000 0.640 114 A CB -0.874 18.029 19.000 -0.161 0.000 0.811 114 A HN 0.939 nan 8.150 nan 0.000 0.451 115 I N -3.048 117.488 120.570 -0.057 0.000 3.083 115 I HA -0.057 4.113 4.170 -0.001 0.000 0.273 115 I C 1.408 177.509 176.117 -0.027 0.000 1.297 115 I CA 0.919 62.195 61.300 -0.040 0.000 1.452 115 I CB -0.233 37.744 38.000 -0.039 0.000 1.078 115 I HN 0.202 nan 8.210 nan 0.000 0.484 116 L N 0.506 121.714 121.223 -0.026 0.000 2.492 116 L HA 0.118 4.458 4.340 -0.001 0.000 0.223 116 L C 1.494 178.357 176.870 -0.012 0.000 1.132 116 L CA 0.015 54.845 54.840 -0.017 0.000 0.850 116 L CB -0.288 41.761 42.059 -0.015 0.000 0.966 116 L HN 0.268 nan 8.230 nan 0.000 0.454 117 S N 0.373 116.065 115.700 -0.014 0.000 2.580 117 S HA 0.205 4.674 4.470 -0.001 0.000 0.274 117 S C 0.926 175.525 174.600 -0.003 0.000 1.329 117 S CA -0.364 57.833 58.200 -0.007 0.000 1.036 117 S CB 0.639 63.835 63.200 -0.006 0.000 0.919 117 S HN 0.274 nan 8.310 nan 0.000 0.515 118 R N 1.551 122.052 120.500 0.002 0.000 2.613 118 R HA 0.139 4.479 4.340 -0.001 0.000 0.361 118 R C 0.099 176.405 176.300 0.009 0.000 1.072 118 R CA -0.371 55.732 56.100 0.004 0.000 1.089 118 R CB 0.333 30.634 30.300 0.003 0.000 1.343 118 R HN 0.709 nan 8.270 nan 0.000 0.571 119 Q N 1.541 121.348 119.800 0.011 0.000 2.333 119 Q HA 0.088 4.428 4.340 -0.001 0.000 0.299 119 Q C 0.107 176.122 176.000 0.025 0.000 1.067 119 Q CA 0.410 56.222 55.803 0.015 0.000 0.943 119 Q CB 0.918 29.668 28.738 0.019 0.000 1.233 119 Q HN 0.051 nan 8.270 nan 0.000 0.401 120 V N -1.774 118.152 119.914 0.020 0.000 3.141 120 V HA 0.965 5.084 4.120 -0.001 0.000 0.312 120 V C -0.169 175.933 176.094 0.015 0.000 1.157 120 V CA -0.466 61.854 62.300 0.033 0.000 1.041 120 V CB 1.878 33.715 31.823 0.024 0.000 1.071 120 V HN 0.935 nan 8.190 nan 0.000 0.441 121 G N 0.177 109.003 108.800 0.044 0.000 2.590 121 G HA2 0.778 4.738 3.960 -0.001 0.000 0.310 121 G HA3 0.778 4.738 3.960 -0.001 0.000 0.310 121 G C -0.876 174.031 174.900 0.012 0.000 1.347 121 G CA -0.160 44.910 45.100 -0.049 0.000 0.963 121 G HN 1.862 nan 8.290 nan 0.000 0.494 122 V N -0.176 119.714 119.914 -0.040 0.000 3.182 122 V HA 0.806 4.925 4.120 -0.001 0.000 0.308 122 V C -0.835 175.248 176.094 -0.018 0.000 1.240 122 V CA -1.392 60.907 62.300 -0.002 0.000 1.063 122 V CB 1.791 33.612 31.823 -0.003 0.000 1.076 122 V HN 0.645 nan 8.190 nan 0.000 0.446 123 I N 1.508 122.079 120.570 0.001 0.000 2.465 123 I HA 0.676 4.846 4.170 -0.001 0.000 0.291 123 I C -0.229 175.886 176.117 -0.004 0.000 1.014 123 I CA -0.561 60.737 61.300 -0.003 0.000 1.093 123 I CB 1.942 39.947 38.000 0.010 0.000 1.267 123 I HN 0.756 nan 8.210 nan 0.000 0.431 124 R N 6.783 127.278 120.500 -0.007 0.000 2.476 124 R HA 0.451 4.791 4.340 -0.001 0.000 0.305 124 R C -0.151 176.147 176.300 -0.004 0.000 0.965 124 R CA -0.266 55.831 56.100 -0.006 0.000 0.867 124 R CB 1.015 31.309 30.300 -0.010 0.000 1.176 124 R HN 0.725 nan 8.270 nan 0.000 0.447 125 K N 1.827 122.226 120.400 -0.001 0.000 2.409 125 K HA -0.341 3.979 4.320 -0.001 0.000 0.157 125 K C 0.260 176.864 176.600 0.007 0.000 0.912 125 K CA 2.162 58.450 56.287 0.002 0.000 0.367 125 K CB -0.788 31.711 32.500 -0.001 0.000 0.739 125 K HN 0.723 nan 8.250 nan 0.000 0.746 126 Q N 0.147 119.955 119.800 0.012 0.000 2.171 126 Q HA 0.390 4.730 4.340 -0.001 0.000 0.218 126 Q C -0.648 175.371 176.000 0.031 0.000 0.822 126 Q CA 0.010 55.828 55.803 0.024 0.000 0.987 126 Q CB 1.687 30.449 28.738 0.040 0.000 1.144 126 Q HN 0.404 nan 8.270 nan 0.000 0.494 127 A N 1.085 123.914 122.820 0.016 0.000 2.303 127 A HA 0.558 4.878 4.320 -0.001 0.000 0.317 127 A C -0.945 176.634 177.584 -0.009 0.000 1.149 127 A CA -0.511 51.534 52.037 0.014 0.000 0.822 127 A CB 0.662 19.660 19.000 -0.003 0.000 1.131 127 A HN 0.265 nan 8.150 nan 0.000 0.493 128 L N 2.718 123.928 121.223 -0.023 0.000 2.289 128 L HA 0.657 4.997 4.340 -0.001 0.000 0.285 128 L C -0.835 175.976 176.870 -0.099 0.000 1.049 128 L CA -0.040 54.755 54.840 -0.076 0.000 0.804 128 L CB 0.708 42.701 42.059 -0.111 0.000 1.195 128 L HN 0.552 nan 8.230 nan 0.000 0.428 129 I N 6.464 126.963 120.570 -0.118 0.000 2.389 129 I HA 0.382 4.552 4.170 -0.001 0.000 0.288 129 I C -0.887 175.132 176.117 -0.164 0.000 0.999 129 I CA -0.474 60.762 61.300 -0.108 0.000 1.129 129 I CB 1.399 39.361 38.000 -0.063 0.000 1.288 129 I HN 0.450 nan 8.210 nan 0.000 0.444 130 L N 6.019 127.142 121.223 -0.167 0.000 2.346 130 L HA 0.516 4.856 4.340 -0.001 0.000 0.276 130 L C -0.555 176.260 176.870 -0.093 0.000 1.006 130 L CA -0.857 53.871 54.840 -0.187 0.000 0.817 130 L CB 1.682 43.589 42.059 -0.255 0.000 1.272 130 L HN 0.512 nan 8.230 nan 0.000 0.421 131 N N 4.002 122.664 118.700 -0.062 0.000 2.426 131 N HA 0.619 5.359 4.740 -0.001 0.000 0.275 131 N C -0.774 174.725 175.510 -0.019 0.000 1.019 131 N CA -0.233 52.798 53.050 -0.031 0.000 0.941 131 N CB 1.866 40.344 38.487 -0.016 0.000 1.123 131 N HN 0.410 nan 8.380 nan 0.000 0.486 132 L N 2.295 123.506 121.223 -0.019 0.000 2.286 132 L HA 0.636 4.976 4.340 -0.001 0.000 0.265 132 L C -2.067 174.802 176.870 -0.001 0.000 1.012 132 L CA -2.136 52.697 54.840 -0.012 0.000 0.818 132 L CB 1.714 43.751 42.059 -0.038 0.000 1.337 132 L HN 0.232 nan 8.230 nan 0.000 0.438 133 P HA 0.064 nan 4.420 nan 0.000 0.272 133 P C 0.265 177.569 177.300 0.007 0.000 1.254 133 P CA -0.171 62.941 63.100 0.020 0.000 0.795 133 P CB 0.526 32.257 31.700 0.051 0.000 1.022 134 G N -2.009 106.797 108.800 0.011 0.000 2.545 134 G HA2 0.096 4.056 3.960 -0.001 0.000 0.212 134 G HA3 0.096 4.056 3.960 -0.001 0.000 0.212 134 G C 0.714 175.617 174.900 0.004 0.000 1.144 134 G CA 0.348 45.451 45.100 0.005 0.000 0.813 134 G HN 0.764 nan 8.290 nan 0.000 0.531 135 Q N 1.027 120.834 119.800 0.011 0.000 2.304 135 Q HA 0.488 4.828 4.340 -0.001 0.000 0.260 135 Q C -1.299 174.697 176.000 -0.007 0.000 0.965 135 Q CA -1.307 54.501 55.803 0.008 0.000 0.898 135 Q CB 0.556 29.307 28.738 0.022 0.000 1.196 135 Q HN 0.161 nan 8.270 nan 0.000 0.402 136 P HA -0.227 nan 4.420 nan 0.000 0.216 136 P C 1.657 178.924 177.300 -0.054 0.000 1.153 136 P CA 2.698 65.782 63.100 -0.027 0.000 0.858 136 P CB 0.149 31.841 31.700 -0.012 0.000 0.789 137 K N -0.365 120.005 120.400 -0.049 0.000 2.057 137 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 137 K C 2.285 178.788 176.600 -0.162 0.000 1.049 137 K CA 2.222 58.454 56.287 -0.091 0.000 0.931 137 K CB -1.759 30.704 32.500 -0.060 0.000 0.714 137 K HN 0.121 nan 8.250 nan 0.000 0.440 138 S N 0.311 115.970 115.700 -0.068 0.000 2.406 138 S HA 0.050 4.520 4.470 -0.001 0.000 0.228 138 S C 2.023 176.590 174.600 -0.055 0.000 1.020 138 S CA 1.021 59.222 58.200 0.002 0.000 0.965 138 S CB -0.303 62.995 63.200 0.163 0.000 0.798 138 S HN 0.487 nan 8.310 nan 0.000 0.488 139 I N 1.563 122.076 120.570 -0.094 0.000 2.179 139 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 139 I C 2.293 178.227 176.117 -0.305 0.000 1.088 139 I CA 1.261 62.474 61.300 -0.145 0.000 1.357 139 I CB -0.219 37.709 38.000 -0.120 0.000 1.051 139 I HN 0.218 nan 8.210 nan 0.000 0.409 140 K N 0.422 120.623 120.400 -0.330 0.000 2.103 140 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 140 K C 1.913 178.226 176.600 -0.478 0.000 1.052 140 K CA 1.034 57.027 56.287 -0.491 0.000 0.945 140 K CB -0.141 32.225 32.500 -0.223 0.000 0.722 140 K HN 0.374 nan 8.250 nan 0.000 0.443 141 E N 0.514 120.416 120.200 -0.497 0.000 2.150 141 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 141 E C 1.912 178.294 176.600 -0.363 0.000 0.985 141 E CA 1.144 57.141 56.400 -0.671 0.000 0.814 141 E CB -0.099 28.628 29.700 -1.623 0.000 0.752 141 E HN 0.273 nan 8.360 nan 0.000 0.466 142 T N 1.837 116.295 114.554 -0.160 0.000 2.777 142 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 142 T C 2.090 176.762 174.700 -0.046 0.000 1.040 142 T CA 0.724 62.891 62.100 0.111 0.000 1.141 142 T CB -0.115 68.823 68.868 0.116 0.000 0.868 142 T HN 0.065 nan 8.240 nan 0.000 0.444 143 L N 0.400 121.442 121.223 -0.303 0.000 2.072 143 L HA 0.007 4.347 4.340 -0.001 0.000 0.205 143 L C 2.694 179.422 176.870 -0.236 0.000 1.079 143 L CA 1.385 55.952 54.840 -0.456 0.000 0.752 143 L CB -0.289 40.984 42.059 -1.308 0.000 0.906 143 L HN 0.276 nan 8.230 nan 0.000 0.436 144 E N -0.583 119.486 120.200 -0.219 0.000 2.340 144 E HA 0.143 4.493 4.350 -0.001 0.000 0.194 144 E C 0.941 177.585 176.600 0.072 0.000 0.996 144 E CA 0.534 56.992 56.400 0.097 0.000 0.869 144 E CB 0.433 30.267 29.700 0.222 0.000 0.835 144 E HN 0.363 nan 8.360 nan 0.000 0.493 145 G N 0.323 109.133 108.800 0.017 0.000 2.660 145 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.215 145 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.215 145 G C -0.883 174.010 174.900 -0.012 0.000 1.345 145 G CA -0.287 44.840 45.100 0.044 0.000 0.877 145 G HN 0.394 nan 8.290 nan 0.000 0.549 146 V N 0.503 120.394 119.914 -0.038 0.000 2.555 146 V HA 0.835 4.954 4.120 -0.001 0.000 0.302 146 V C 0.142 176.189 176.094 -0.079 0.000 1.038 146 V CA -0.327 61.934 62.300 -0.066 0.000 0.887 146 V CB 1.468 33.227 31.823 -0.108 0.000 0.991 146 V HN 0.955 nan 8.190 nan 0.000 0.434 147 K N 3.146 123.517 120.400 -0.048 0.000 2.346 147 K HA 0.575 4.894 4.320 -0.001 0.000 0.238 147 K C -1.072 175.513 176.600 -0.024 0.000 1.039 147 K CA -0.822 55.441 56.287 -0.039 0.000 0.861 147 K CB 1.456 33.943 32.500 -0.021 0.000 1.278 147 K HN 0.879 nan 8.250 nan 0.000 0.460 148 D N -0.472 119.918 120.400 -0.017 0.000 2.506 148 D HA 0.222 4.862 4.640 -0.001 0.000 0.272 148 D C 0.710 177.010 176.300 -0.000 0.000 1.214 148 D CA -0.552 53.446 54.000 -0.004 0.000 1.067 148 D CB 0.273 41.071 40.800 -0.003 0.000 1.117 148 D HN 0.416 nan 8.370 nan 0.000 0.578 149 A N -0.917 121.905 122.820 0.004 0.000 1.972 149 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 149 A C 2.161 179.747 177.584 0.003 0.000 1.169 149 A CA 2.381 54.420 52.037 0.005 0.000 0.635 149 A CB -1.603 17.401 19.000 0.007 0.000 0.810 149 A HN 0.725 nan 8.150 nan 0.000 0.446 150 E N -1.889 118.312 120.200 0.003 0.000 2.285 150 E HA 0.283 4.632 4.350 -0.001 0.000 0.194 150 E C 1.731 178.333 176.600 0.003 0.000 0.997 150 E CA 1.403 57.805 56.400 0.003 0.000 0.845 150 E CB -0.928 28.774 29.700 0.004 0.000 0.782 150 E HN 1.923 nan 8.360 nan 0.000 0.491 151 G N -0.124 108.676 108.800 0.001 0.000 2.175 151 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.182 151 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.182 151 G C 0.089 174.990 174.900 0.000 0.000 1.003 151 G CA -0.048 45.052 45.100 0.001 0.000 0.666 151 G HN 0.538 nan 8.290 nan 0.000 0.506 152 N N 0.030 118.728 118.700 -0.003 0.000 2.520 152 N HA 0.447 5.186 4.740 -0.001 0.000 0.273 152 N C 0.214 175.705 175.510 -0.031 0.000 1.155 152 N CA -0.409 52.637 53.050 -0.007 0.000 0.967 152 N CB 2.001 40.486 38.487 -0.004 0.000 1.092 152 N HN 0.040 nan 8.380 nan 0.000 0.457 153 V N 2.930 122.814 119.914 -0.049 0.000 2.439 153 V HA -0.015 4.105 4.120 -0.001 0.000 0.271 153 V C 1.103 177.091 176.094 -0.175 0.000 1.040 153 V CA 0.003 62.225 62.300 -0.131 0.000 1.002 153 V CB 0.909 32.608 31.823 -0.207 0.000 1.000 153 V HN 0.603 nan 8.190 nan 0.000 0.477 154 V N 5.694 125.513 119.914 -0.158 0.000 2.575 154 V HA 0.094 4.214 4.120 -0.001 0.000 0.242 154 V C 0.461 176.448 176.094 -0.180 0.000 1.045 154 V CA 0.755 62.973 62.300 -0.137 0.000 1.065 154 V CB 0.522 32.282 31.823 -0.105 0.000 0.717 154 V HN 0.604 nan 8.190 nan 0.000 0.467 155 V N 0.083 119.866 119.914 -0.219 0.000 2.524 155 V HA 0.400 4.520 4.120 -0.001 0.000 0.297 155 V C -0.779 175.250 176.094 -0.107 0.000 1.035 155 V CA -0.960 61.245 62.300 -0.157 0.000 0.867 155 V CB 1.151 32.862 31.823 -0.187 0.000 1.004 155 V HN 0.455 nan 8.190 nan 0.000 0.426 156 H N 2.122 121.250 119.070 0.097 0.000 2.897 156 H HA 0.420 4.976 4.556 -0.000 0.000 0.347 156 H C 1.001 176.406 175.328 0.128 0.000 1.068 156 H CA 1.323 57.459 56.048 0.147 0.000 1.426 156 H CB 0.895 30.831 29.762 0.290 0.000 1.410 156 H HN 0.874 nan 8.280 nan 0.000 0.597 157 G N 1.637 110.580 108.800 0.238 0.000 2.606 157 G HA2 0.073 4.033 3.960 -0.001 0.000 0.252 157 G HA3 0.073 4.033 3.960 -0.001 0.000 0.252 157 G C 0.935 175.960 174.900 0.208 0.000 1.206 157 G CA -0.444 44.764 45.100 0.179 0.000 0.861 157 G HN 0.689 nan 8.290 nan 0.000 0.561 158 I N 0.156 120.840 120.570 0.189 0.000 2.493 158 I HA -0.031 4.139 4.170 -0.001 0.000 0.254 158 I C 2.024 178.300 176.117 0.265 0.000 1.160 158 I CA 0.575 62.017 61.300 0.237 0.000 1.445 158 I CB -0.199 37.953 38.000 0.253 0.000 1.086 158 I HN 0.517 nan 8.210 nan 0.000 0.433 159 F N 0.566 120.570 119.950 0.088 0.000 2.604 159 F HA -0.002 4.525 4.527 -0.001 0.000 0.298 159 F C 2.286 178.140 175.800 0.090 0.000 1.131 159 F CA 0.781 58.849 58.000 0.114 0.000 1.457 159 F CB -0.246 38.858 39.000 0.174 0.000 1.095 159 F HN 0.093 nan 8.300 nan 0.000 0.574 160 A N -1.204 121.685 122.820 0.115 0.000 2.070 160 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 160 A C 2.197 179.711 177.584 -0.117 0.000 1.159 160 A CA 1.950 53.886 52.037 -0.169 0.000 0.656 160 A CB -0.706 18.054 19.000 -0.401 0.000 0.800 160 A HN 0.305 nan 8.150 nan 0.000 0.453 161 S N -1.219 114.508 115.700 0.044 0.000 2.540 161 S HA 0.137 4.606 4.470 -0.001 0.000 0.218 161 S C 1.470 176.098 174.600 0.046 0.000 0.977 161 S CA 0.381 58.647 58.200 0.110 0.000 0.918 161 S CB 0.408 63.670 63.200 0.103 0.000 0.806 161 S HN 0.292 nan 8.310 nan 0.000 0.496 162 V N 3.021 122.842 119.914 -0.155 0.000 2.307 162 V HA -0.062 4.058 4.120 -0.001 0.000 0.245 162 V C -0.737 175.193 176.094 -0.273 0.000 1.045 162 V CA 1.585 63.700 62.300 -0.308 0.000 1.024 162 V CB -1.497 29.823 31.823 -0.839 0.000 0.651 162 V HN 0.281 nan 8.190 nan 0.000 0.449 163 P HA -0.223 nan 4.420 nan 0.000 0.214 163 P C 1.635 178.902 177.300 -0.056 0.000 1.163 163 P CA 1.639 64.634 63.100 -0.175 0.000 0.889 163 P CB -0.183 31.417 31.700 -0.166 0.000 0.790 164 Y N -0.287 119.939 120.300 -0.123 0.000 2.224 164 Y HA -0.235 4.314 4.550 -0.001 0.000 0.289 164 Y C 2.496 178.376 175.900 -0.033 0.000 1.146 164 Y CA 0.558 58.620 58.100 -0.063 0.000 1.182 164 Y CB -1.262 37.189 38.460 -0.016 0.000 0.983 164 Y HN 0.011 nan 8.280 nan 0.000 0.524 165 C N 0.019 119.277 119.300 -0.071 0.000 2.429 165 C HA -0.182 4.278 4.460 -0.001 0.000 0.277 165 C C 2.779 177.701 174.990 -0.113 0.000 1.262 165 C CA 1.354 60.303 59.018 -0.115 0.000 1.733 165 C CB -1.518 26.251 27.740 0.048 0.000 2.010 165 C HN 0.611 nan 8.230 nan 0.000 0.483 166 I N 0.353 120.872 120.570 -0.085 0.000 2.226 166 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 166 I C 2.708 178.783 176.117 -0.069 0.000 1.100 166 I CA 1.944 63.203 61.300 -0.068 0.000 1.374 166 I CB -0.645 37.311 38.000 -0.074 0.000 1.057 166 I HN 0.507 nan 8.210 nan 0.000 0.413 167 Q N 0.984 120.739 119.800 -0.075 0.000 2.124 167 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 167 Q C 2.314 178.272 176.000 -0.070 0.000 0.977 167 Q CA 1.483 57.268 55.803 -0.029 0.000 0.850 167 Q CB -0.016 28.759 28.738 0.061 0.000 0.901 167 Q HN 0.525 nan 8.270 nan 0.000 0.429 168 L N 0.221 121.325 121.223 -0.200 0.000 2.291 168 L HA -0.102 4.238 4.340 -0.001 0.000 0.214 168 L C 1.670 178.480 176.870 -0.100 0.000 1.120 168 L CA 0.444 55.161 54.840 -0.204 0.000 0.799 168 L CB -0.005 41.838 42.059 -0.360 0.000 0.925 168 L HN 0.285 nan 8.230 nan 0.000 0.446 169 L N -0.467 120.713 121.223 -0.073 0.000 2.629 169 L HA 0.061 4.401 4.340 -0.001 0.000 0.230 169 L C 0.343 177.213 176.870 -0.001 0.000 1.151 169 L CA 0.115 54.939 54.840 -0.027 0.000 0.924 169 L CB -0.260 41.790 42.059 -0.014 0.000 1.137 169 L HN 0.267 nan 8.230 nan 0.000 0.457 170 E N -0.602 119.595 120.200 -0.005 0.000 2.694 170 E HA -0.167 4.183 4.350 -0.001 0.000 0.272 170 E C 0.722 177.336 176.600 0.023 0.000 1.040 170 E CA 0.282 56.691 56.400 0.016 0.000 0.809 170 E CB -1.478 28.235 29.700 0.022 0.000 1.389 170 E HN 0.643 nan 8.360 nan 0.000 0.413 171 G N 0.637 109.436 108.800 -0.002 0.000 2.568 171 G HA2 0.576 4.535 3.960 -0.001 0.000 0.293 171 G HA3 0.576 4.535 3.960 -0.001 0.000 0.293 171 G C -2.361 172.479 174.900 -0.101 0.000 1.347 171 G CA -1.001 44.059 45.100 -0.067 0.000 1.039 171 G HN -0.105 nan 8.290 nan 0.000 0.523 172 P HA 0.090 nan 4.420 nan 0.000 0.270 172 P C -1.116 176.186 177.300 0.005 0.000 1.223 172 P CA -0.194 62.842 63.100 -0.107 0.000 0.785 172 P CB 0.329 31.912 31.700 -0.195 0.000 0.923 173 Y N 1.752 122.030 120.300 -0.036 0.000 2.486 173 Y HA 0.274 4.824 4.550 -0.000 0.000 0.348 173 Y C -0.390 175.517 175.900 0.011 0.000 1.000 173 Y CA 0.066 58.165 58.100 -0.001 0.000 1.253 173 Y CB 0.104 38.571 38.460 0.011 0.000 1.140 173 Y HN -0.004 nan 8.280 nan 0.000 0.526 174 V N 6.614 126.375 119.914 -0.256 0.000 2.427 174 V HA 0.372 4.492 4.120 -0.001 0.000 0.286 174 V C -0.453 175.520 176.094 -0.202 0.000 1.034 174 V CA -0.893 61.325 62.300 -0.137 0.000 0.893 174 V CB 1.558 33.335 31.823 -0.078 0.000 0.982 174 V HN 0.681 nan 8.190 nan 0.000 0.452 175 E N 2.026 122.197 120.200 -0.048 0.000 2.256 175 E HA 0.682 5.032 4.350 -0.001 0.000 0.267 175 E C -0.711 175.901 176.600 0.020 0.000 0.892 175 E CA -0.702 55.685 56.400 -0.023 0.000 0.775 175 E CB 2.575 32.303 29.700 0.046 0.000 1.207 175 E HN 0.829 nan 8.360 nan 0.000 0.420 176 T N -2.164 112.396 114.554 0.011 0.000 2.930 176 T HA 0.694 5.044 4.350 -0.001 0.000 0.290 176 T C -0.336 174.347 174.700 -0.029 0.000 1.052 176 T CA -1.076 61.023 62.100 -0.001 0.000 1.017 176 T CB 1.601 70.492 68.868 0.039 0.000 1.137 176 T HN 0.436 nan 8.240 nan 0.000 0.511 177 A N 2.211 124.989 122.820 -0.070 0.000 2.350 177 A HA 0.565 4.885 4.320 -0.001 0.000 0.293 177 A C -1.593 175.958 177.584 -0.054 0.000 1.231 177 A CA -1.634 50.364 52.037 -0.064 0.000 0.883 177 A CB -0.241 18.700 19.000 -0.099 0.000 1.133 177 A HN 0.668 nan 8.150 nan 0.000 0.533 178 P HA -0.159 nan 4.420 nan 0.000 0.219 178 P C 0.715 178.010 177.300 -0.008 0.000 1.146 178 P CA 1.261 64.353 63.100 -0.013 0.000 0.808 178 P CB 0.267 31.968 31.700 0.003 0.000 0.779 179 E N -1.222 118.966 120.200 -0.020 0.000 2.268 179 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 179 E C 1.732 178.318 176.600 -0.024 0.000 0.995 179 E CA 0.750 57.139 56.400 -0.018 0.000 0.836 179 E CB -0.722 28.962 29.700 -0.026 0.000 0.763 179 E HN 0.152 nan 8.360 nan 0.000 0.491 180 V N -0.784 119.101 119.914 -0.048 0.000 2.599 180 V HA 0.172 4.291 4.120 -0.001 0.000 0.237 180 V C 0.514 176.627 176.094 0.031 0.000 1.081 180 V CA 0.348 62.616 62.300 -0.053 0.000 1.107 180 V CB 0.808 32.505 31.823 -0.210 0.000 0.808 180 V HN 0.113 nan 8.190 nan 0.000 0.486 181 V N -0.434 119.488 119.914 0.015 0.000 2.924 181 V HA 0.809 4.929 4.120 -0.001 0.000 0.300 181 V C -1.193 174.900 176.094 -0.002 0.000 1.227 181 V CA -0.297 62.047 62.300 0.073 0.000 0.954 181 V CB 1.689 33.653 31.823 0.235 0.000 1.055 181 V HN 0.385 nan 8.190 nan 0.000 0.429 182 A N 5.090 127.863 122.820 -0.078 0.000 2.309 182 A HA 0.888 5.208 4.320 -0.001 0.000 0.298 182 A C 0.314 177.679 177.584 -0.365 0.000 1.165 182 A CA 0.115 52.053 52.037 -0.165 0.000 0.821 182 A CB 1.186 20.114 19.000 -0.120 0.000 1.102 182 A HN 2.022 nan 8.150 nan 0.000 0.500 183 A N 2.825 125.512 122.820 -0.221 0.000 2.316 183 A HA 0.597 4.916 4.320 -0.001 0.000 0.311 183 A C -0.286 177.200 177.584 -0.163 0.000 1.339 183 A CA -0.438 51.470 52.037 -0.215 0.000 0.960 183 A CB -0.550 18.390 19.000 -0.099 0.000 1.152 183 A HN 0.669 nan 8.150 nan 0.000 0.547 184 F N 1.906 121.818 119.950 -0.062 0.000 2.518 184 F HA 0.420 4.947 4.527 -0.001 0.000 0.359 184 F C 1.267 176.956 175.800 -0.185 0.000 1.118 184 F CA 0.427 58.356 58.000 -0.119 0.000 1.287 184 F CB 0.712 39.629 39.000 -0.137 0.000 1.132 184 F HN 0.507 nan 8.300 nan 0.000 0.587 185 R N 2.726 123.198 120.500 -0.047 0.000 2.560 185 R HA 0.246 4.586 4.340 -0.001 0.000 0.267 185 R C -2.765 173.365 176.300 -0.282 0.000 1.150 185 R CA -1.665 54.240 56.100 -0.324 0.000 0.997 185 R CB 2.123 32.331 30.300 -0.154 0.000 1.250 185 R HN 0.315 nan 8.270 nan 0.000 0.433 186 P HA 0.101 nan 4.420 nan 0.000 0.272 186 P C 0.534 177.763 177.300 -0.118 0.000 1.230 186 P CA -0.124 62.842 63.100 -0.224 0.000 0.788 186 P CB 0.713 32.285 31.700 -0.212 0.000 0.949 187 K N 0.619 120.982 120.400 -0.063 0.000 2.113 187 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 187 K C 2.134 178.731 176.600 -0.006 0.000 1.047 187 K CA 2.404 58.676 56.287 -0.025 0.000 0.928 187 K CB -1.923 30.566 32.500 -0.017 0.000 0.716 187 K HN 0.734 nan 8.250 nan 0.000 0.446 188 S N -0.443 115.255 115.700 -0.004 0.000 2.881 188 S HA 0.542 5.012 4.470 -0.001 0.000 0.228 188 S C 1.403 176.040 174.600 0.061 0.000 0.965 188 S CA 0.839 59.055 58.200 0.027 0.000 0.998 188 S CB -0.424 62.796 63.200 0.033 0.000 0.795 188 S HN 1.149 nan 8.310 nan 0.000 0.518 189 A N -0.309 122.546 122.820 0.058 0.000 2.680 189 A HA 0.365 4.685 4.320 -0.001 0.000 0.183 189 A C 0.609 178.297 177.584 0.174 0.000 1.506 189 A CA -0.302 51.817 52.037 0.137 0.000 1.119 189 A CB 0.376 19.478 19.000 0.170 0.000 1.424 189 A HN 0.347 nan 8.150 nan 0.000 0.540 190 R N 1.110 121.673 120.500 0.106 0.000 2.390 190 R HA 0.493 4.833 4.340 -0.001 0.000 0.291 190 R C 0.023 176.369 176.300 0.077 0.000 1.070 190 R CA -0.136 56.049 56.100 0.142 0.000 1.014 190 R CB 0.535 30.881 30.300 0.076 0.000 1.007 190 R HN 0.405 nan 8.270 nan 0.000 0.466 191 R N 0.000 120.520 120.500 0.034 0.000 2.786 191 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 191 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 191 R CB 0.000 30.045 30.300 -0.425 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535