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 3gn8_1_B DATA FIRST_RESID -2 DATA SEQUENCE APTLISLLEV IEPEVLYSGY DSTLPDTSTR LMSTLNRLGG RQVVSAVKWA DATA SEQUENCE KALPGFRNLH LDDQMTLLQY SWMSLMAFSL GWRSYKQSNG NMLCFAPDLV DATA SEQUENCE INEERMQLPY MYDQCQQMLK ISSEFVRLQV SYDEYLCMKV LLLLSTVPKD DATA SEQUENCE GLKSQAVFDE IRMTYIKELG KAIVKREGNS SQNWQRFYQL TKLLDSMHEM DATA SEQUENCE VGGLLQFCFY TFVNKSLSVE FPEMLAEIIS NQLPKFKAGS VKPLLFHQK 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 0.000 177.591 177.584 0.011 0.000 1.274 -2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 -2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 -1 P HA 0.495 nan 4.420 nan 0.000 0.279 -1 P C -0.054 177.256 177.300 0.016 0.000 1.239 -1 P CA 0.377 63.488 63.100 0.018 0.000 0.789 -1 P CB 0.930 32.644 31.700 0.023 0.000 0.933 0 T N -0.450 114.115 114.554 0.019 0.000 2.904 0 T HA 0.079 4.429 4.350 0.001 0.000 0.290 0 T C 0.990 175.699 174.700 0.016 0.000 1.018 0 T CA -0.797 61.312 62.100 0.014 0.000 1.075 0 T CB 0.603 69.481 68.868 0.017 0.000 0.986 0 T HN 0.212 nan 8.240 nan 0.000 0.523 1 L N 2.107 123.332 121.223 0.004 0.000 2.081 1 L HA -0.033 4.308 4.340 0.001 0.000 0.212 1 L C 2.243 179.135 176.870 0.038 0.000 1.080 1 L CA 1.411 56.257 54.840 0.010 0.000 0.754 1 L CB -1.192 40.849 42.059 -0.031 0.000 0.893 1 L HN 0.870 nan 8.230 nan 0.000 0.433 2 I N -0.764 119.826 120.570 0.033 0.000 2.142 2 I HA -0.341 3.830 4.170 0.001 0.000 0.240 2 I C 2.593 178.735 176.117 0.041 0.000 1.078 2 I CA 1.588 62.911 61.300 0.038 0.000 1.343 2 I CB -0.551 37.468 38.000 0.033 0.000 1.046 2 I HN 0.472 nan 8.210 nan 0.000 0.405 3 S N 1.163 116.890 115.700 0.045 0.000 2.400 3 S HA -0.214 4.257 4.470 0.001 0.000 0.232 3 S C 2.001 176.637 174.600 0.060 0.000 1.025 3 S CA 1.042 59.276 58.200 0.056 0.000 0.993 3 S CB -0.802 62.429 63.200 0.051 0.000 0.808 3 S HN 0.356 nan 8.310 nan 0.000 0.478 4 L N 1.748 123.001 121.223 0.050 0.000 1.989 4 L HA 0.063 4.404 4.340 0.001 0.000 0.211 4 L C 2.360 179.268 176.870 0.063 0.000 1.071 4 L CA 1.697 56.568 54.840 0.050 0.000 0.749 4 L CB -0.861 41.221 42.059 0.038 0.000 0.890 4 L HN 0.383 nan 8.230 nan 0.000 0.431 5 L N -0.678 120.581 121.223 0.060 0.000 2.129 5 L HA -0.249 4.091 4.340 0.001 0.000 0.212 5 L C 2.493 179.407 176.870 0.073 0.000 1.087 5 L CA 1.491 56.374 54.840 0.071 0.000 0.757 5 L CB -0.702 41.384 42.059 0.045 0.000 0.896 5 L HN 0.416 nan 8.230 nan 0.000 0.434 6 E N -0.496 119.745 120.200 0.067 0.000 2.106 6 E HA -0.175 4.176 4.350 0.001 0.000 0.192 6 E C 2.289 178.989 176.600 0.165 0.000 0.984 6 E CA 1.115 57.597 56.400 0.137 0.000 0.806 6 E CB 0.017 29.824 29.700 0.178 0.000 0.750 6 E HN 0.279 nan 8.360 nan 0.000 0.458 7 V N 1.676 121.665 119.914 0.125 0.000 2.488 7 V HA -0.149 3.972 4.120 0.001 0.000 0.246 7 V C 2.178 178.347 176.094 0.125 0.000 1.046 7 V CA 1.366 63.734 62.300 0.114 0.000 1.053 7 V CB -0.286 31.588 31.823 0.085 0.000 0.679 7 V HN 0.349 nan 8.190 nan 0.000 0.458 8 I N -1.159 119.494 120.570 0.138 0.000 3.564 8 I HA 0.184 4.355 4.170 0.001 0.000 0.294 8 I C 0.891 177.186 176.117 0.298 0.000 1.289 8 I CA 0.141 61.550 61.300 0.181 0.000 1.325 8 I CB -0.208 37.869 38.000 0.129 0.000 1.039 8 I HN 0.121 nan 8.210 nan 0.000 0.474 9 E N 3.816 124.160 120.200 0.240 0.000 2.328 9 E HA 0.230 4.580 4.350 0.001 0.000 0.265 9 E C -2.139 174.538 176.600 0.129 0.000 1.057 9 E CA -2.054 54.448 56.400 0.170 0.000 0.916 9 E CB 0.215 30.011 29.700 0.160 0.000 0.993 9 E HN 0.229 nan 8.360 nan 0.000 0.446 10 P HA -0.034 nan 4.420 nan 0.000 0.266 10 P C -0.657 176.688 177.300 0.075 0.000 1.195 10 P CA 0.020 63.164 63.100 0.072 0.000 0.768 10 P CB 0.403 32.119 31.700 0.028 0.000 0.838 11 E N 3.257 123.507 120.200 0.083 0.000 2.383 11 E HA 0.053 4.404 4.350 0.001 0.000 0.264 11 E C -0.494 176.152 176.600 0.078 0.000 1.050 11 E CA -0.558 55.893 56.400 0.085 0.000 0.896 11 E CB 0.698 30.451 29.700 0.087 0.000 0.982 11 E HN 0.179 nan 8.360 nan 0.000 0.424 12 V N 5.008 124.963 119.914 0.069 0.000 2.540 12 V HA 0.029 4.150 4.120 0.001 0.000 0.297 12 V C 0.312 176.446 176.094 0.068 0.000 1.024 12 V CA -0.010 62.313 62.300 0.040 0.000 1.105 12 V CB -0.237 31.579 31.823 -0.012 0.000 0.938 12 V HN 0.595 nan 8.190 nan 0.000 0.482 13 L N 7.175 128.433 121.223 0.059 0.000 2.436 13 L HA 0.361 4.701 4.340 0.001 0.000 0.265 13 L C -0.549 176.365 176.870 0.073 0.000 1.168 13 L CA -0.247 54.659 54.840 0.109 0.000 0.815 13 L CB 0.661 42.774 42.059 0.090 0.000 1.109 13 L HN 0.577 nan 8.230 nan 0.000 0.462 14 Y N -0.373 119.951 120.300 0.040 0.000 2.334 14 Y HA 0.036 4.586 4.550 0.001 0.000 0.328 14 Y C 1.386 177.316 175.900 0.050 0.000 1.130 14 Y CA -0.056 58.069 58.100 0.043 0.000 1.163 14 Y CB 1.851 40.333 38.460 0.035 0.000 1.207 14 Y HN 0.699 nan 8.280 nan 0.000 0.471 15 S N 0.882 116.670 115.700 0.147 0.000 2.425 15 S HA 0.079 4.550 4.470 0.001 0.000 0.225 15 S C 1.635 176.328 174.600 0.155 0.000 1.024 15 S CA 0.536 58.809 58.200 0.123 0.000 0.951 15 S CB -0.285 62.964 63.200 0.082 0.000 0.796 15 S HN 1.321 nan 8.310 nan 0.000 0.498 16 G N 0.237 109.151 108.800 0.191 0.000 2.143 16 G HA2 -0.318 3.643 3.960 0.001 0.000 0.248 16 G HA3 -0.318 3.643 3.960 0.001 0.000 0.248 16 G C -0.138 174.842 174.900 0.134 0.000 0.991 16 G CA 0.220 45.405 45.100 0.143 0.000 0.689 16 G HN 0.718 nan 8.290 nan 0.000 0.522 17 Y N 1.675 121.996 120.300 0.034 0.000 2.632 17 Y HA 0.420 4.970 4.550 0.001 0.000 0.329 17 Y C 0.344 176.251 175.900 0.012 0.000 1.174 17 Y CA -0.223 57.881 58.100 0.007 0.000 1.469 17 Y CB 0.889 39.344 38.460 -0.009 0.000 1.242 17 Y HN 0.134 nan 8.280 nan 0.000 0.540 18 D N 3.989 124.066 120.400 -0.538 0.000 2.479 18 D HA 0.064 4.704 4.640 0.001 0.000 0.218 18 D C 0.551 176.528 176.300 -0.537 0.000 1.131 18 D CA 0.011 53.780 54.000 -0.385 0.000 0.916 18 D CB 0.409 41.061 40.800 -0.247 0.000 1.022 18 D HN 0.597 nan 8.370 nan 0.000 0.515 19 S N 1.304 116.821 115.700 -0.305 0.000 2.660 19 S HA -0.118 4.353 4.470 0.001 0.000 0.228 19 S C 1.572 176.111 174.600 -0.103 0.000 0.966 19 S CA 0.750 58.854 58.200 -0.159 0.000 0.940 19 S CB -0.489 62.745 63.200 0.057 0.000 0.773 19 S HN 0.464 nan 8.310 nan 0.000 0.535 20 T N -0.304 114.175 114.554 -0.125 0.000 3.043 20 T HA 0.297 4.648 4.350 0.001 0.000 0.263 20 T C 0.632 175.284 174.700 -0.080 0.000 1.094 20 T CA -0.185 61.868 62.100 -0.077 0.000 1.127 20 T CB -0.540 68.291 68.868 -0.063 0.000 0.905 20 T HN 0.380 nan 8.240 nan 0.000 0.490 21 L N 2.729 123.878 121.223 -0.123 0.000 2.418 21 L HA 0.428 4.768 4.340 0.001 0.000 0.265 21 L C -1.920 174.907 176.870 -0.071 0.000 1.143 21 L CA -2.400 52.381 54.840 -0.100 0.000 0.809 21 L CB 0.194 42.178 42.059 -0.126 0.000 1.124 21 L HN 0.081 nan 8.230 nan 0.000 0.456 22 P HA 0.118 nan 4.420 nan 0.000 0.276 22 P C -1.250 176.068 177.300 0.030 0.000 1.244 22 P CA -0.539 62.560 63.100 -0.000 0.000 0.801 22 P CB 0.640 32.341 31.700 0.002 0.000 1.006 23 D N 0.662 121.101 120.400 0.064 0.000 2.383 23 D HA 0.273 4.913 4.640 0.001 0.000 0.252 23 D C 0.335 176.671 176.300 0.060 0.000 1.166 23 D CA 0.635 54.696 54.000 0.102 0.000 0.879 23 D CB 0.304 41.162 40.800 0.097 0.000 1.164 23 D HN 0.360 nan 8.370 nan 0.000 0.462 24 T N -1.313 113.275 114.554 0.056 0.000 2.907 24 T HA 0.338 4.689 4.350 0.001 0.000 0.292 24 T C 1.223 175.929 174.700 0.010 0.000 1.043 24 T CA -0.726 61.389 62.100 0.025 0.000 1.003 24 T CB 1.552 70.424 68.868 0.006 0.000 1.084 24 T HN 0.043 nan 8.240 nan 0.000 0.483 25 S N 1.705 117.405 115.700 -0.001 0.000 2.372 25 S HA -0.163 4.308 4.470 0.001 0.000 0.227 25 S C 2.090 176.665 174.600 -0.042 0.000 1.044 25 S CA 2.180 60.372 58.200 -0.013 0.000 1.050 25 S CB -0.976 62.215 63.200 -0.015 0.000 0.901 25 S HN 0.905 nan 8.310 nan 0.000 0.447 26 T N 1.511 116.029 114.554 -0.060 0.000 2.746 26 T HA -0.092 4.258 4.350 0.001 0.000 0.267 26 T C 1.896 176.567 174.700 -0.047 0.000 1.039 26 T CA 1.192 63.252 62.100 -0.066 0.000 1.142 26 T CB -0.181 68.645 68.868 -0.069 0.000 0.866 26 T HN 0.331 nan 8.240 nan 0.000 0.444 27 R N 0.163 120.653 120.500 -0.017 0.000 2.073 27 R HA 0.002 4.342 4.340 0.001 0.000 0.229 27 R C 2.365 178.673 176.300 0.014 0.000 1.120 27 R CA 0.936 57.048 56.100 0.019 0.000 0.967 27 R CB -0.432 29.907 30.300 0.065 0.000 0.862 27 R HN 0.235 nan 8.270 nan 0.000 0.436 28 L N 0.923 122.130 121.223 -0.026 0.000 2.083 28 L HA -0.121 4.219 4.340 0.001 0.000 0.209 28 L C 2.127 178.881 176.870 -0.194 0.000 1.083 28 L CA 1.733 56.485 54.840 -0.147 0.000 0.752 28 L CB -0.316 41.648 42.059 -0.158 0.000 0.899 28 L HN 0.246 nan 8.230 nan 0.000 0.433 29 M N -1.943 117.576 119.600 -0.136 0.000 2.200 29 M HA -0.157 4.323 4.480 0.001 0.000 0.265 29 M C 2.225 178.404 176.300 -0.202 0.000 1.066 29 M CA 1.492 56.701 55.300 -0.151 0.000 1.127 29 M CB -0.288 32.269 32.600 -0.072 0.000 1.379 29 M HN 0.183 nan 8.290 nan 0.000 0.420 30 S N 0.098 115.701 115.700 -0.161 0.000 2.368 30 S HA -0.125 4.345 4.470 0.001 0.000 0.225 30 S C 1.928 176.451 174.600 -0.128 0.000 1.030 30 S CA 1.827 59.931 58.200 -0.160 0.000 0.999 30 S CB -0.490 62.655 63.200 -0.091 0.000 0.844 30 S HN 0.469 nan 8.310 nan 0.000 0.459 31 T N 3.131 117.630 114.554 -0.091 0.000 2.684 31 T HA -0.030 4.321 4.350 0.001 0.000 0.267 31 T C 1.750 176.363 174.700 -0.145 0.000 1.036 31 T CA 1.110 63.168 62.100 -0.069 0.000 1.148 31 T CB -0.512 68.327 68.868 -0.049 0.000 0.863 31 T HN 0.255 nan 8.240 nan 0.000 0.436 32 L N 1.018 122.095 121.223 -0.243 0.000 2.046 32 L HA -0.123 4.217 4.340 0.001 0.000 0.208 32 L C 2.587 179.380 176.870 -0.129 0.000 1.077 32 L CA 1.041 55.719 54.840 -0.270 0.000 0.747 32 L CB -0.647 41.170 42.059 -0.402 0.000 0.896 32 L HN 0.232 nan 8.230 nan 0.000 0.432 33 N N 0.155 118.756 118.700 -0.165 0.000 2.142 33 N HA -0.181 4.559 4.740 0.001 0.000 0.186 33 N C 1.910 177.387 175.510 -0.054 0.000 1.023 33 N CA 1.075 54.041 53.050 -0.141 0.000 0.852 33 N CB -0.266 37.960 38.487 -0.434 0.000 0.998 33 N HN 0.247 nan 8.380 nan 0.000 0.424 34 R N 0.559 121.024 120.500 -0.059 0.000 2.081 34 R HA -0.056 4.284 4.340 0.001 0.000 0.235 34 R C 2.088 178.396 176.300 0.012 0.000 1.131 34 R CA 0.873 56.966 56.100 -0.011 0.000 0.960 34 R CB -0.422 29.875 30.300 -0.004 0.000 0.856 34 R HN 0.111 nan 8.270 nan 0.000 0.436 35 L N 0.082 121.309 121.223 0.008 0.000 2.083 35 L HA 0.009 4.349 4.340 0.001 0.000 0.209 35 L C 2.025 178.931 176.870 0.062 0.000 1.083 35 L CA 2.333 57.195 54.840 0.036 0.000 0.752 35 L CB -0.929 41.147 42.059 0.027 0.000 0.899 35 L HN 0.297 nan 8.230 nan 0.000 0.433 36 G N -1.301 107.542 108.800 0.071 0.000 2.403 36 G HA2 -0.137 3.824 3.960 0.001 0.000 0.216 36 G HA3 -0.137 3.824 3.960 0.001 0.000 0.216 36 G C 1.520 176.465 174.900 0.075 0.000 1.154 36 G CA 0.451 45.627 45.100 0.126 0.000 0.784 36 G HN 0.577 nan 8.290 nan 0.000 0.538 37 G N 0.616 109.433 108.800 0.030 0.000 2.442 37 G HA2 -0.179 3.781 3.960 0.001 0.000 0.219 37 G HA3 -0.179 3.781 3.960 0.001 0.000 0.219 37 G C 1.960 176.868 174.900 0.012 0.000 1.141 37 G CA 0.774 45.870 45.100 -0.008 0.000 0.763 37 G HN 0.445 nan 8.290 nan 0.000 0.554 38 R N -0.231 120.290 120.500 0.035 0.000 2.090 38 R HA 0.036 4.376 4.340 0.001 0.000 0.228 38 R C 2.809 179.141 176.300 0.052 0.000 1.110 38 R CA 1.174 57.300 56.100 0.043 0.000 0.973 38 R CB -0.274 30.056 30.300 0.051 0.000 0.869 38 R HN 0.403 nan 8.270 nan 0.000 0.440 39 Q N 0.077 119.915 119.800 0.064 0.000 2.124 39 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 39 Q C 2.115 178.158 176.000 0.072 0.000 0.977 39 Q CA 1.353 57.199 55.803 0.071 0.000 0.850 39 Q CB 0.041 28.835 28.738 0.094 0.000 0.901 39 Q HN 0.158 nan 8.270 nan 0.000 0.429 40 V N 0.041 119.996 119.914 0.069 0.000 2.427 40 V HA -0.210 3.910 4.120 0.001 0.000 0.248 40 V C 2.169 178.292 176.094 0.049 0.000 1.051 40 V CA 1.208 63.543 62.300 0.058 0.000 1.048 40 V CB -0.299 31.504 31.823 -0.033 0.000 0.666 40 V HN 0.193 nan 8.190 nan 0.000 0.456 41 V N -0.298 119.638 119.914 0.037 0.000 2.287 41 V HA -0.275 3.846 4.120 0.001 0.000 0.248 41 V C 2.580 178.715 176.094 0.068 0.000 1.053 41 V CA 2.408 64.735 62.300 0.046 0.000 1.027 41 V CB -0.768 31.077 31.823 0.038 0.000 0.646 41 V HN 0.554 nan 8.190 nan 0.000 0.447 42 S N 0.049 115.791 115.700 0.070 0.000 2.359 42 S HA -0.235 4.235 4.470 0.001 0.000 0.224 42 S C 2.207 176.881 174.600 0.124 0.000 1.035 42 S CA 1.621 59.871 58.200 0.085 0.000 1.018 42 S CB -0.554 62.682 63.200 0.061 0.000 0.876 42 S HN 0.675 nan 8.310 nan 0.000 0.448 43 A N 0.870 123.755 122.820 0.107 0.000 1.933 43 A HA -0.042 4.279 4.320 0.001 0.000 0.218 43 A C 2.308 180.046 177.584 0.256 0.000 1.175 43 A CA 1.434 53.576 52.037 0.175 0.000 0.628 43 A CB -0.802 18.259 19.000 0.103 0.000 0.814 43 A HN 0.357 nan 8.150 nan 0.000 0.444 44 V N 0.370 120.374 119.914 0.151 0.000 2.343 44 V HA -0.275 3.846 4.120 0.001 0.000 0.247 44 V C 2.532 178.681 176.094 0.091 0.000 1.051 44 V CA 2.365 64.730 62.300 0.108 0.000 1.036 44 V CB -0.652 31.222 31.823 0.086 0.000 0.654 44 V HN 0.711 nan 8.190 nan 0.000 0.451 45 K N -1.015 119.453 120.400 0.113 0.000 2.097 45 K HA -0.256 4.064 4.320 0.001 0.000 0.205 45 K C 2.056 178.722 176.600 0.110 0.000 1.050 45 K CA 1.917 58.264 56.287 0.099 0.000 0.938 45 K CB -0.277 32.284 32.500 0.102 0.000 0.718 45 K HN 0.617 nan 8.250 nan 0.000 0.442 46 W N 1.208 122.475 121.300 -0.056 0.000 2.381 46 W HA -0.125 4.535 4.660 0.001 0.000 0.301 46 W C 1.849 178.272 176.519 -0.159 0.000 1.205 46 W CA 2.008 59.305 57.345 -0.080 0.000 1.285 46 W CB -0.417 29.000 29.460 -0.072 0.000 1.133 46 W HN 0.123 nan 8.180 nan 0.000 0.521 47 A N 1.017 123.616 122.820 -0.369 0.000 1.883 47 A HA -0.234 4.087 4.320 0.001 0.000 0.217 47 A C 1.943 179.081 177.584 -0.743 0.000 1.186 47 A CA 2.172 53.622 52.037 -0.978 0.000 0.624 47 A CB -0.840 17.575 19.000 -0.976 0.000 0.822 47 A HN 0.405 nan 8.150 nan 0.000 0.444 48 K N -0.333 119.905 120.400 -0.269 0.000 2.152 48 K HA -0.066 4.255 4.320 0.001 0.000 0.206 48 K C 1.902 178.477 176.600 -0.042 0.000 1.048 48 K CA 1.093 57.385 56.287 0.008 0.000 0.933 48 K CB -0.281 32.253 32.500 0.057 0.000 0.721 48 K HN 0.454 nan 8.250 nan 0.000 0.447 49 A N 0.854 123.588 122.820 -0.144 0.000 2.235 49 A HA 0.064 4.384 4.320 0.001 0.000 0.208 49 A C 0.614 178.091 177.584 -0.179 0.000 1.172 49 A CA 0.195 52.158 52.037 -0.123 0.000 0.786 49 A CB -0.229 18.715 19.000 -0.093 0.000 0.804 49 A HN 0.111 nan 8.150 nan 0.000 0.479 50 L N 1.333 122.383 121.223 -0.289 0.000 2.313 50 L HA 0.253 4.594 4.340 0.001 0.000 0.282 50 L C -2.381 174.489 176.870 0.001 0.000 1.092 50 L CA -2.062 52.632 54.840 -0.243 0.000 0.831 50 L CB 0.822 42.582 42.059 -0.499 0.000 1.159 50 L HN -0.004 nan 8.230 nan 0.000 0.442 51 P HA 0.006 nan 4.420 nan 0.000 0.260 51 P C 0.831 178.222 177.300 0.152 0.000 1.185 51 P CA 0.873 64.027 63.100 0.089 0.000 0.763 51 P CB 0.741 32.479 31.700 0.064 0.000 0.776 52 G N 2.978 111.847 108.800 0.116 0.000 2.349 52 G HA2 -0.355 3.605 3.960 0.001 0.000 0.213 52 G HA3 -0.355 3.605 3.960 0.001 0.000 0.213 52 G C 0.910 175.889 174.900 0.132 0.000 1.044 52 G CA 0.099 45.270 45.100 0.119 0.000 0.633 52 G HN 0.461 nan 8.290 nan 0.000 0.506 53 F N 2.526 122.480 119.950 0.008 0.000 2.095 53 F HA 0.048 4.576 4.527 0.001 0.000 0.298 53 F C 2.712 178.511 175.800 -0.003 0.000 1.104 53 F CA 2.339 60.329 58.000 -0.016 0.000 1.232 53 F CB 0.007 38.950 39.000 -0.096 0.000 0.987 53 F HN 0.100 nan 8.300 nan 0.000 0.475 54 R N 0.716 121.269 120.500 0.088 0.000 2.193 54 R HA -0.116 4.225 4.340 0.001 0.000 0.229 54 R C 1.598 177.870 176.300 -0.047 0.000 1.110 54 R CA 1.302 57.405 56.100 0.004 0.000 0.988 54 R CB -1.621 28.713 30.300 0.056 0.000 0.871 54 R HN 0.530 nan 8.270 nan 0.000 0.458 55 N N -0.126 118.556 118.700 -0.031 0.000 2.381 55 N HA -0.093 4.648 4.740 0.001 0.000 0.182 55 N C 0.037 175.518 175.510 -0.047 0.000 1.025 55 N CA -0.006 53.030 53.050 -0.024 0.000 0.888 55 N CB 0.051 38.538 38.487 0.001 0.000 0.965 55 N HN -0.067 nan 8.380 nan 0.000 0.438 56 L N 1.288 122.436 121.223 -0.124 0.000 2.464 56 L HA 0.053 4.393 4.340 0.001 0.000 0.264 56 L C 0.544 177.365 176.870 -0.081 0.000 1.199 56 L CA -0.039 54.721 54.840 -0.133 0.000 0.818 56 L CB 0.020 41.897 42.059 -0.304 0.000 1.102 56 L HN 0.211 nan 8.230 nan 0.000 0.473 57 H N 0.965 119.951 119.070 -0.140 0.000 2.848 57 H HA 0.047 4.604 4.556 0.001 0.000 0.341 57 H C 0.848 176.094 175.328 -0.137 0.000 1.060 57 H CA 0.102 56.080 56.048 -0.116 0.000 1.444 57 H CB 0.696 30.403 29.762 -0.091 0.000 1.446 57 H HN 0.492 nan 8.280 nan 0.000 0.583 58 L N 3.394 124.348 121.223 -0.450 0.000 2.051 58 L HA -0.244 4.097 4.340 0.001 0.000 0.214 58 L C 1.567 178.177 176.870 -0.432 0.000 1.076 58 L CA 2.121 56.726 54.840 -0.392 0.000 0.758 58 L CB -0.426 41.470 42.059 -0.271 0.000 0.890 58 L HN 0.760 nan 8.230 nan 0.000 0.433 59 D N -0.775 119.207 120.400 -0.695 0.000 2.123 59 D HA -0.181 4.459 4.640 0.001 0.000 0.196 59 D C 1.823 177.971 176.300 -0.254 0.000 0.992 59 D CA 1.340 55.114 54.000 -0.377 0.000 0.833 59 D CB -0.137 40.482 40.800 -0.302 0.000 0.954 59 D HN 0.387 nan 8.370 nan 0.000 0.455 60 D N 0.161 120.407 120.400 -0.256 0.000 2.097 60 D HA -0.116 4.525 4.640 0.001 0.000 0.197 60 D C 2.110 178.286 176.300 -0.207 0.000 0.984 60 D CA 0.709 54.577 54.000 -0.220 0.000 0.826 60 D CB -0.333 40.353 40.800 -0.189 0.000 0.973 60 D HN 0.336 nan 8.370 nan 0.000 0.460 61 Q N -0.073 119.572 119.800 -0.257 0.000 2.112 61 Q HA -0.193 4.147 4.340 0.001 0.000 0.206 61 Q C 2.223 178.264 176.000 0.067 0.000 0.987 61 Q CA 1.326 57.003 55.803 -0.210 0.000 0.858 61 Q CB -0.191 28.366 28.738 -0.300 0.000 0.905 61 Q HN 0.305 nan 8.270 nan 0.000 0.420 62 M N 0.042 119.627 119.600 -0.024 0.000 2.099 62 M HA -0.163 4.318 4.480 0.001 0.000 0.262 62 M C 1.955 178.255 176.300 -0.001 0.000 1.067 62 M CA 1.595 56.901 55.300 0.011 0.000 1.124 62 M CB -0.044 32.534 32.600 -0.038 0.000 1.353 62 M HN 0.084 nan 8.290 nan 0.000 0.410 63 T N 1.563 116.048 114.554 -0.114 0.000 2.665 63 T HA -0.180 4.171 4.350 0.001 0.000 0.268 63 T C 1.729 176.275 174.700 -0.256 0.000 1.035 63 T CA 1.809 63.737 62.100 -0.287 0.000 1.151 63 T CB -0.544 68.050 68.868 -0.457 0.000 0.862 63 T HN 0.387 nan 8.240 nan 0.000 0.438 64 L N 0.139 121.311 121.223 -0.084 0.000 2.046 64 L HA -0.085 4.255 4.340 0.001 0.000 0.208 64 L C 2.495 179.504 176.870 0.231 0.000 1.077 64 L CA 0.749 55.642 54.840 0.089 0.000 0.747 64 L CB -0.553 41.640 42.059 0.223 0.000 0.896 64 L HN 0.218 nan 8.230 nan 0.000 0.432 65 L N -0.258 121.114 121.223 0.249 0.000 2.056 65 L HA -0.205 4.136 4.340 0.001 0.000 0.207 65 L C 2.616 179.689 176.870 0.339 0.000 1.078 65 L CA 1.754 56.759 54.840 0.275 0.000 0.749 65 L CB -1.075 41.121 42.059 0.229 0.000 0.901 65 L HN 0.329 nan 8.230 nan 0.000 0.433 66 Q N -2.013 117.977 119.800 0.316 0.000 2.167 66 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 66 Q C 2.091 178.495 176.000 0.672 0.000 0.970 66 Q CA 1.625 57.687 55.803 0.431 0.000 0.855 66 Q CB -0.150 28.805 28.738 0.362 0.000 0.911 66 Q HN 0.549 nan 8.270 nan 0.000 0.438 67 Y N -0.586 119.897 120.300 0.306 0.000 2.365 67 Y HA -0.074 4.477 4.550 0.001 0.000 0.293 67 Y C 2.398 178.450 175.900 0.254 0.000 1.119 67 Y CA 0.620 58.904 58.100 0.306 0.000 1.203 67 Y CB 0.518 39.108 38.460 0.217 0.000 1.026 67 Y HN 0.165 nan 8.280 nan 0.000 0.549 68 S N -0.453 115.480 115.700 0.388 0.000 2.559 68 S HA -0.059 4.412 4.470 0.001 0.000 0.226 68 S C 1.462 176.144 174.600 0.137 0.000 1.000 68 S CA -0.586 57.744 58.200 0.218 0.000 0.948 68 S CB -0.848 62.478 63.200 0.210 0.000 0.870 68 S HN 0.644 nan 8.310 nan 0.000 0.497 69 W N 1.450 122.824 121.300 0.123 0.000 2.342 69 W HA -0.129 4.532 4.660 0.001 0.000 0.297 69 W C 1.519 178.070 176.519 0.053 0.000 1.213 69 W CA 1.115 58.509 57.345 0.082 0.000 1.251 69 W CB -0.915 28.594 29.460 0.081 0.000 1.136 69 W HN 0.428 nan 8.180 nan 0.000 0.526 70 M N 2.288 121.242 119.600 -1.076 0.000 2.175 70 M HA -0.122 4.359 4.480 0.001 0.000 0.264 70 M C 2.298 178.368 176.300 -0.385 0.000 1.063 70 M CA 2.388 57.055 55.300 -1.054 0.000 1.119 70 M CB -0.765 31.099 32.600 -1.227 0.000 1.377 70 M HN -0.086 nan 8.290 nan 0.000 0.415 71 S N 0.422 115.973 115.700 -0.249 0.000 2.356 71 S HA -0.096 4.374 4.470 0.001 0.000 0.223 71 S C 1.801 176.383 174.600 -0.031 0.000 1.032 71 S CA 1.591 59.718 58.200 -0.122 0.000 1.005 71 S CB -0.567 62.556 63.200 -0.128 0.000 0.867 71 S HN 0.547 nan 8.310 nan 0.000 0.449 72 L N 0.865 122.082 121.223 -0.010 0.000 1.989 72 L HA -0.183 4.158 4.340 0.001 0.000 0.211 72 L C 2.656 179.573 176.870 0.077 0.000 1.071 72 L CA 1.058 55.911 54.840 0.023 0.000 0.749 72 L CB -0.614 41.450 42.059 0.010 0.000 0.890 72 L HN 0.324 nan 8.230 nan 0.000 0.431 73 M N -0.359 119.290 119.600 0.082 0.000 2.108 73 M HA -0.169 4.311 4.480 0.001 0.000 0.261 73 M C 2.541 178.897 176.300 0.094 0.000 1.066 73 M CA 2.111 57.476 55.300 0.108 0.000 1.107 73 M CB -1.506 31.200 32.600 0.177 0.000 1.356 73 M HN 0.325 nan 8.290 nan 0.000 0.406 74 A N -0.766 122.094 122.820 0.067 0.000 1.930 74 A HA -0.148 4.172 4.320 0.001 0.000 0.217 74 A C 2.107 179.809 177.584 0.196 0.000 1.175 74 A CA 1.029 53.110 52.037 0.073 0.000 0.627 74 A CB -0.931 18.080 19.000 0.017 0.000 0.815 74 A HN 0.361 nan 8.150 nan 0.000 0.443 75 F N 1.148 121.148 119.950 0.083 0.000 2.134 75 F HA -0.129 4.399 4.527 0.001 0.000 0.299 75 F C 2.688 178.682 175.800 0.323 0.000 1.097 75 F CA 1.586 59.731 58.000 0.242 0.000 1.264 75 F CB -0.413 38.703 39.000 0.194 0.000 1.001 75 F HN 0.199 nan 8.300 nan 0.000 0.479 76 S N 0.146 116.028 115.700 0.303 0.000 2.368 76 S HA -0.150 4.320 4.470 0.001 0.000 0.224 76 S C 1.928 176.549 174.600 0.035 0.000 1.029 76 S CA 1.108 59.425 58.200 0.193 0.000 0.988 76 S CB -0.627 62.650 63.200 0.129 0.000 0.838 76 S HN 0.351 nan 8.310 nan 0.000 0.462 77 L N 2.243 123.461 121.223 -0.007 0.000 2.012 77 L HA -0.008 4.332 4.340 0.001 0.000 0.210 77 L C 2.221 178.983 176.870 -0.180 0.000 1.073 77 L CA 2.175 56.925 54.840 -0.151 0.000 0.748 77 L CB -1.397 40.535 42.059 -0.211 0.000 0.891 77 L HN 0.297 nan 8.230 nan 0.000 0.431 78 G N -1.002 107.758 108.800 -0.067 0.000 2.442 78 G HA2 -0.328 3.632 3.960 0.001 0.000 0.219 78 G HA3 -0.328 3.632 3.960 0.001 0.000 0.219 78 G C 1.487 176.162 174.900 -0.375 0.000 1.141 78 G CA 0.741 45.824 45.100 -0.028 0.000 0.763 78 G HN 0.647 nan 8.290 nan 0.000 0.554 79 W N 1.649 122.452 121.300 -0.829 0.000 2.378 79 W HA -0.047 4.613 4.660 0.001 0.000 0.313 79 W C 2.608 178.748 176.519 -0.632 0.000 1.197 79 W CA 1.193 57.828 57.345 -1.182 0.000 1.304 79 W CB -0.148 28.386 29.460 -1.543 0.000 1.148 79 W HN 0.174 nan 8.180 nan 0.000 0.494 80 R N 0.383 120.627 120.500 -0.426 0.000 2.091 80 R HA -0.149 4.192 4.340 0.001 0.000 0.238 80 R C 2.350 178.385 176.300 -0.442 0.000 1.136 80 R CA 2.072 57.925 56.100 -0.412 0.000 0.959 80 R CB -0.841 29.324 30.300 -0.226 0.000 0.856 80 R HN 0.056 nan 8.270 nan 0.000 0.437 81 S N 0.272 115.748 115.700 -0.373 0.000 2.423 81 S HA -0.161 4.310 4.470 0.001 0.000 0.231 81 S C 1.542 175.968 174.600 -0.289 0.000 1.014 81 S CA 1.068 59.088 58.200 -0.301 0.000 0.965 81 S CB -0.290 62.760 63.200 -0.249 0.000 0.785 81 S HN 0.416 nan 8.310 nan 0.000 0.495 82 Y N 2.169 122.148 120.300 -0.534 0.000 2.206 82 Y HA 0.106 4.657 4.550 0.001 0.000 0.292 82 Y C 1.972 177.524 175.900 -0.579 0.000 1.123 82 Y CA 1.185 58.971 58.100 -0.524 0.000 1.142 82 Y CB -0.383 37.698 38.460 -0.632 0.000 1.006 82 Y HN 0.001 nan 8.280 nan 0.000 0.518 83 K N -0.140 119.635 120.400 -1.042 0.000 2.057 83 K HA -0.202 4.118 4.320 0.001 0.000 0.206 83 K C 2.063 178.316 176.600 -0.578 0.000 1.050 83 K CA 1.778 57.483 56.287 -0.970 0.000 0.935 83 K CB -0.059 31.837 32.500 -1.007 0.000 0.715 83 K HN 0.563 nan 8.250 nan 0.000 0.439 84 Q N -0.304 119.229 119.800 -0.446 0.000 2.212 84 Q HA -0.031 4.310 4.340 0.001 0.000 0.199 84 Q C 1.227 177.081 176.000 -0.243 0.000 0.950 84 Q CA 1.517 57.139 55.803 -0.302 0.000 0.863 84 Q CB 0.372 28.963 28.738 -0.245 0.000 0.944 84 Q HN 0.103 nan 8.270 nan 0.000 0.465 85 S N -0.985 114.570 115.700 -0.242 0.000 3.053 85 S HA 0.160 4.630 4.470 0.001 0.000 0.255 85 S C 0.073 174.583 174.600 -0.150 0.000 0.976 85 S CA -0.127 57.971 58.200 -0.171 0.000 1.159 85 S CB -0.586 62.533 63.200 -0.136 0.000 1.110 85 S HN 0.487 nan 8.310 nan 0.000 0.633 86 N N 1.431 120.014 118.700 -0.195 0.000 2.710 86 N HA -0.232 4.509 4.740 0.001 0.000 0.249 86 N C 0.943 176.438 175.510 -0.025 0.000 1.059 86 N CA 1.044 54.027 53.050 -0.111 0.000 0.720 86 N CB -1.444 36.988 38.487 -0.092 0.000 0.983 86 N HN 1.524 nan 8.380 nan 0.000 0.544 87 G N -0.822 107.948 108.800 -0.049 0.000 2.159 87 G HA2 -0.308 3.652 3.960 0.001 0.000 0.256 87 G HA3 -0.308 3.652 3.960 0.001 0.000 0.256 87 G C 0.791 175.658 174.900 -0.055 0.000 0.977 87 G CA 0.501 45.578 45.100 -0.039 0.000 0.652 87 G HN 0.572 nan 8.290 nan 0.000 0.531 88 N N -0.364 118.298 118.700 -0.064 0.000 2.333 88 N HA 0.150 4.890 4.740 0.001 0.000 0.178 88 N C 1.182 176.657 175.510 -0.057 0.000 1.018 88 N CA 1.107 54.125 53.050 -0.053 0.000 0.882 88 N CB 0.005 38.463 38.487 -0.048 0.000 0.984 88 N HN 0.521 nan 8.380 nan 0.000 0.434 89 M N 0.397 119.950 119.600 -0.079 0.000 2.619 89 M HA 0.390 4.871 4.480 0.001 0.000 0.297 89 M C -0.930 175.295 176.300 -0.125 0.000 1.229 89 M CA -0.674 54.579 55.300 -0.079 0.000 0.860 89 M CB 2.721 35.279 32.600 -0.070 0.000 1.741 89 M HN -0.267 nan 8.290 nan 0.000 0.462 90 L N 1.471 122.617 121.223 -0.129 0.000 2.261 90 L HA 0.279 4.620 4.340 0.001 0.000 0.289 90 L C -0.280 176.441 176.870 -0.250 0.000 1.059 90 L CA -0.490 54.189 54.840 -0.267 0.000 0.816 90 L CB 0.958 42.829 42.059 -0.314 0.000 1.191 90 L HN 0.742 nan 8.230 nan 0.000 0.431 91 C N 4.636 123.757 119.300 -0.299 0.000 2.183 91 C HA 0.249 4.709 4.460 0.001 0.000 0.409 91 C C 1.590 176.437 174.990 -0.237 0.000 1.022 91 C CA -0.616 58.276 59.018 -0.210 0.000 1.367 91 C CB -1.614 26.001 27.740 -0.208 0.000 1.650 91 C HN 0.805 nan 8.230 nan 0.000 0.499 92 F N 3.113 122.990 119.950 -0.120 0.000 2.134 92 F HA 0.128 4.656 4.527 0.001 0.000 0.299 92 F C 1.621 177.347 175.800 -0.123 0.000 1.097 92 F CA 1.640 59.576 58.000 -0.106 0.000 1.264 92 F CB -0.103 38.831 39.000 -0.109 0.000 1.001 92 F HN 0.664 nan 8.300 nan 0.000 0.479 93 A N -1.761 121.068 122.820 0.015 0.000 2.612 93 A HA 0.514 4.834 4.320 0.001 0.000 0.293 93 A C -2.191 175.250 177.584 -0.239 0.000 1.075 93 A CA -1.040 50.908 52.037 -0.147 0.000 0.680 93 A CB 0.392 19.313 19.000 -0.131 0.000 1.279 93 A HN -0.159 nan 8.150 nan 0.000 0.411 94 P HA -0.068 nan 4.420 nan 0.000 0.225 94 P C 0.229 177.410 177.300 -0.199 0.000 1.148 94 P CA 1.716 64.601 63.100 -0.359 0.000 0.779 94 P CB 0.108 31.517 31.700 -0.485 0.000 0.780 95 D N -1.949 118.334 120.400 -0.195 0.000 2.402 95 D HA 0.123 4.764 4.640 0.001 0.000 0.216 95 D C 0.038 176.370 176.300 0.054 0.000 1.128 95 D CA -0.225 53.798 54.000 0.038 0.000 0.833 95 D CB -0.226 40.696 40.800 0.205 0.000 0.971 95 D HN 0.052 nan 8.370 nan 0.000 0.503 96 L N 0.871 122.087 121.223 -0.011 0.000 2.534 96 L HA 0.369 4.710 4.340 0.001 0.000 0.259 96 L C -1.811 175.074 176.870 0.025 0.000 1.108 96 L CA -0.753 54.070 54.840 -0.028 0.000 0.905 96 L CB 1.614 43.614 42.059 -0.097 0.000 1.138 96 L HN -0.178 nan 8.230 nan 0.000 0.475 97 V N 5.306 125.228 119.914 0.013 0.000 2.409 97 V HA 0.491 4.611 4.120 0.001 0.000 0.291 97 V C 0.259 176.371 176.094 0.030 0.000 1.020 97 V CA -0.425 61.888 62.300 0.021 0.000 0.848 97 V CB 1.856 33.668 31.823 -0.018 0.000 0.990 97 V HN 0.471 nan 8.190 nan 0.000 0.430 98 I N 4.877 125.490 120.570 0.072 0.000 2.304 98 I HA 0.327 4.497 4.170 0.001 0.000 0.291 98 I C 0.198 176.331 176.117 0.027 0.000 1.018 98 I CA -0.358 60.977 61.300 0.059 0.000 1.260 98 I CB 1.166 39.245 38.000 0.132 0.000 1.390 98 I HN 0.568 nan 8.210 nan 0.000 0.475 99 N N 4.719 123.430 118.700 0.018 0.000 2.424 99 N HA 0.020 4.761 4.740 0.001 0.000 0.257 99 N C 1.125 176.651 175.510 0.027 0.000 1.250 99 N CA -0.225 52.834 53.050 0.014 0.000 0.946 99 N CB 0.890 39.386 38.487 0.015 0.000 1.175 99 N HN 0.489 nan 8.380 nan 0.000 0.477 100 E N 0.902 121.119 120.200 0.028 0.000 2.077 100 E HA -0.224 4.127 4.350 0.001 0.000 0.193 100 E C 1.146 177.786 176.600 0.066 0.000 0.989 100 E CA 1.100 57.535 56.400 0.057 0.000 0.800 100 E CB 0.124 29.857 29.700 0.055 0.000 0.746 100 E HN 0.653 nan 8.360 nan 0.000 0.452 101 E N 0.802 121.027 120.200 0.041 0.000 2.033 101 E HA -0.245 4.105 4.350 0.001 0.000 0.199 101 E C 2.225 178.851 176.600 0.043 0.000 1.011 101 E CA 1.224 57.645 56.400 0.036 0.000 0.815 101 E CB -0.245 29.469 29.700 0.023 0.000 0.755 101 E HN 0.097 nan 8.360 nan 0.000 0.451 102 R N -0.292 120.231 120.500 0.038 0.000 2.285 102 R HA -0.031 4.310 4.340 0.001 0.000 0.213 102 R C 2.271 178.599 176.300 0.047 0.000 1.068 102 R CA 0.754 56.876 56.100 0.037 0.000 1.004 102 R CB -0.089 30.226 30.300 0.026 0.000 0.873 102 R HN 0.265 nan 8.270 nan 0.000 0.467 103 M N 0.003 119.644 119.600 0.070 0.000 2.595 103 M HA -0.053 4.427 4.480 0.001 0.000 0.248 103 M C 1.122 177.517 176.300 0.158 0.000 1.119 103 M CA 0.837 56.197 55.300 0.100 0.000 1.079 103 M CB 0.482 33.151 32.600 0.116 0.000 1.472 103 M HN 0.043 nan 8.290 nan 0.000 0.501 104 Q N 0.059 119.930 119.800 0.118 0.000 2.389 104 Q HA 0.106 4.446 4.340 0.001 0.000 0.204 104 Q C 0.234 176.284 176.000 0.083 0.000 0.944 104 Q CA 0.283 56.142 55.803 0.094 0.000 0.908 104 Q CB -0.138 28.620 28.738 0.035 0.000 1.002 104 Q HN 0.311 nan 8.270 nan 0.000 0.493 105 L N 2.062 123.334 121.223 0.083 0.000 2.613 105 L HA -0.138 4.203 4.340 0.001 0.000 0.304 105 L C -1.220 175.730 176.870 0.132 0.000 1.266 105 L CA -0.003 54.890 54.840 0.087 0.000 0.868 105 L CB -0.674 41.426 42.059 0.069 0.000 1.111 105 L HN 0.026 nan 8.230 nan 0.000 0.515 106 P HA -0.277 nan 4.420 nan 0.000 0.211 106 P C 1.225 178.732 177.300 0.345 0.000 0.906 106 P CA 1.860 65.114 63.100 0.257 0.000 1.017 106 P CB -0.151 31.739 31.700 0.317 0.000 0.717 107 Y N -2.056 118.319 120.300 0.124 0.000 2.632 107 Y HA -0.052 4.499 4.550 0.001 0.000 0.301 107 Y C 2.311 178.284 175.900 0.122 0.000 1.172 107 Y CA -0.411 57.801 58.100 0.187 0.000 1.328 107 Y CB -0.271 38.354 38.460 0.275 0.000 1.016 107 Y HN -0.042 nan 8.280 nan 0.000 0.529 108 M N -1.595 118.129 119.600 0.206 0.000 2.160 108 M HA -0.200 4.281 4.480 0.001 0.000 0.264 108 M C 1.853 178.172 176.300 0.030 0.000 1.073 108 M CA 1.281 56.625 55.300 0.074 0.000 1.142 108 M CB -1.473 31.169 32.600 0.070 0.000 1.358 108 M HN 0.335 nan 8.290 nan 0.000 0.422 109 Y N 2.626 122.919 120.300 -0.011 0.000 2.062 109 Y HA -0.340 4.211 4.550 0.001 0.000 0.276 109 Y C 2.038 177.907 175.900 -0.052 0.000 1.189 109 Y CA 2.283 60.369 58.100 -0.024 0.000 1.130 109 Y CB -0.454 38.002 38.460 -0.008 0.000 0.959 109 Y HN 0.366 nan 8.280 nan 0.000 0.499 110 D N -0.612 119.743 120.400 -0.075 0.000 2.117 110 D HA -0.190 4.451 4.640 0.001 0.000 0.198 110 D C 2.032 178.187 176.300 -0.243 0.000 0.982 110 D CA 1.664 55.575 54.000 -0.148 0.000 0.828 110 D CB -0.487 40.311 40.800 -0.004 0.000 0.967 110 D HN 0.575 nan 8.370 nan 0.000 0.464 111 Q N 0.333 119.920 119.800 -0.355 0.000 2.061 111 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 111 Q C 2.555 178.417 176.000 -0.231 0.000 0.984 111 Q CA 1.393 56.961 55.803 -0.392 0.000 0.846 111 Q CB -0.344 28.057 28.738 -0.561 0.000 0.902 111 Q HN 0.287 nan 8.270 nan 0.000 0.421 112 C N 0.614 119.782 119.300 -0.219 0.000 2.440 112 C HA -0.080 4.381 4.460 0.001 0.000 0.278 112 C C 2.607 177.469 174.990 -0.213 0.000 1.295 112 C CA 0.318 59.239 59.018 -0.161 0.000 1.738 112 C CB -0.618 27.044 27.740 -0.129 0.000 1.987 112 C HN 0.498 nan 8.230 nan 0.000 0.492 113 Q N 0.723 120.324 119.800 -0.331 0.000 2.050 113 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 113 Q C 2.216 178.110 176.000 -0.177 0.000 0.980 113 Q CA 1.448 57.069 55.803 -0.303 0.000 0.840 113 Q CB -0.670 27.823 28.738 -0.409 0.000 0.898 113 Q HN 0.715 nan 8.270 nan 0.000 0.424 114 Q N -0.238 119.468 119.800 -0.156 0.000 2.112 114 Q HA -0.143 4.198 4.340 0.001 0.000 0.206 114 Q C 2.120 178.069 176.000 -0.086 0.000 0.987 114 Q CA 1.502 57.244 55.803 -0.101 0.000 0.858 114 Q CB -0.153 28.533 28.738 -0.087 0.000 0.905 114 Q HN 0.444 nan 8.270 nan 0.000 0.420 115 M N -0.373 119.169 119.600 -0.096 0.000 2.254 115 M HA -0.127 4.353 4.480 0.001 0.000 0.265 115 M C 1.880 178.125 176.300 -0.093 0.000 1.066 115 M CA 0.659 55.907 55.300 -0.086 0.000 1.123 115 M CB -0.141 32.403 32.600 -0.093 0.000 1.388 115 M HN 0.149 nan 8.290 nan 0.000 0.425 116 L N 0.821 121.981 121.223 -0.104 0.000 2.131 116 L HA -0.139 4.201 4.340 0.001 0.000 0.210 116 L C 2.283 179.116 176.870 -0.063 0.000 1.092 116 L CA 1.801 56.586 54.840 -0.091 0.000 0.759 116 L CB -0.975 41.024 42.059 -0.100 0.000 0.903 116 L HN 0.226 nan 8.230 nan 0.000 0.435 117 K N -0.553 119.809 120.400 -0.063 0.000 2.063 117 K HA -0.149 4.171 4.320 0.001 0.000 0.208 117 K C 2.053 178.629 176.600 -0.040 0.000 1.048 117 K CA 1.376 57.632 56.287 -0.052 0.000 0.928 117 K CB -0.098 32.370 32.500 -0.052 0.000 0.713 117 K HN 0.249 nan 8.250 nan 0.000 0.442 118 I N 0.516 121.075 120.570 -0.018 0.000 2.179 118 I HA -0.299 3.871 4.170 0.001 0.000 0.242 118 I C 2.302 178.461 176.117 0.069 0.000 1.088 118 I CA 1.463 62.772 61.300 0.014 0.000 1.357 118 I CB -0.416 37.634 38.000 0.084 0.000 1.051 118 I HN 0.214 nan 8.210 nan 0.000 0.409 119 S N 0.533 116.295 115.700 0.103 0.000 2.383 119 S HA -0.179 4.292 4.470 0.001 0.000 0.227 119 S C 2.116 176.762 174.600 0.077 0.000 1.026 119 S CA 1.204 59.510 58.200 0.177 0.000 0.981 119 S CB -0.858 62.355 63.200 0.021 0.000 0.818 119 S HN 0.577 nan 8.310 nan 0.000 0.472 120 S N 1.850 117.547 115.700 -0.004 0.000 2.419 120 S HA -0.094 4.377 4.470 0.001 0.000 0.233 120 S C 1.760 176.310 174.600 -0.084 0.000 1.016 120 S CA 0.841 59.018 58.200 -0.038 0.000 0.974 120 S CB -0.480 62.696 63.200 -0.040 0.000 0.786 120 S HN 0.402 nan 8.310 nan 0.000 0.492 121 E N 0.942 121.068 120.200 -0.123 0.000 2.110 121 E HA -0.031 4.319 4.350 0.001 0.000 0.193 121 E C 1.616 178.038 176.600 -0.298 0.000 0.988 121 E CA 0.895 57.170 56.400 -0.209 0.000 0.804 121 E CB -0.492 29.059 29.700 -0.247 0.000 0.745 121 E HN 0.672 nan 8.360 nan 0.000 0.458 122 F N 0.560 120.327 119.950 -0.306 0.000 2.134 122 F HA -0.193 4.334 4.527 0.001 0.000 0.299 122 F C 2.499 177.833 175.800 -0.777 0.000 1.097 122 F CA 0.782 58.437 58.000 -0.575 0.000 1.264 122 F CB -0.776 37.725 39.000 -0.833 0.000 1.001 122 F HN -0.135 nan 8.300 nan 0.000 0.479 123 V N 0.016 119.702 119.914 -0.381 0.000 2.261 123 V HA -0.298 3.822 4.120 0.001 0.000 0.246 123 V C 2.519 178.553 176.094 -0.101 0.000 1.047 123 V CA 2.102 64.293 62.300 -0.183 0.000 1.015 123 V CB -0.692 31.125 31.823 -0.011 0.000 0.642 123 V HN 0.230 nan 8.190 nan 0.000 0.446 124 R N -0.550 119.890 120.500 -0.101 0.000 2.091 124 R HA -0.165 4.175 4.340 0.001 0.000 0.238 124 R C 1.933 178.190 176.300 -0.073 0.000 1.136 124 R CA 1.591 57.647 56.100 -0.074 0.000 0.959 124 R CB -0.152 30.099 30.300 -0.081 0.000 0.856 124 R HN 0.323 nan 8.270 nan 0.000 0.437 125 L N 1.075 122.236 121.223 -0.104 0.000 2.567 125 L HA 0.097 4.437 4.340 0.001 0.000 0.225 125 L C 0.132 176.983 176.870 -0.031 0.000 1.119 125 L CA 0.873 55.667 54.840 -0.076 0.000 0.871 125 L CB -0.130 41.866 42.059 -0.105 0.000 1.036 125 L HN 0.237 nan 8.230 nan 0.000 0.459 126 Q N -0.033 119.742 119.800 -0.042 0.000 2.435 126 Q HA -0.174 4.167 4.340 0.001 0.000 0.312 126 Q C 0.046 176.128 176.000 0.136 0.000 1.333 126 Q CA 0.324 56.163 55.803 0.060 0.000 0.883 126 Q CB -2.336 26.460 28.738 0.096 0.000 1.170 126 Q HN 0.138 nan 8.270 nan 0.000 0.443 127 V N 1.120 121.108 119.914 0.124 0.000 2.788 127 V HA 0.074 4.195 4.120 0.001 0.000 0.307 127 V C 1.300 177.680 176.094 0.477 0.000 1.069 127 V CA 0.867 63.344 62.300 0.294 0.000 1.173 127 V CB 1.235 33.325 31.823 0.444 0.000 0.925 127 V HN 0.592 nan 8.190 nan 0.000 0.492 128 S N 3.796 119.723 115.700 0.378 0.000 2.687 128 S HA 0.349 4.819 4.470 0.001 0.000 0.283 128 S C 0.677 175.513 174.600 0.393 0.000 1.170 128 S CA -0.412 58.031 58.200 0.404 0.000 1.008 128 S CB 0.841 64.195 63.200 0.257 0.000 1.026 128 S HN 0.602 nan 8.310 nan 0.000 0.541 129 Y N 1.451 121.905 120.300 0.257 0.000 2.081 129 Y HA -0.175 4.375 4.550 0.001 0.000 0.280 129 Y C 1.846 177.737 175.900 -0.015 0.000 1.163 129 Y CA 2.429 60.543 58.100 0.023 0.000 1.135 129 Y CB -0.695 37.853 38.460 0.147 0.000 0.970 129 Y HN 0.766 nan 8.280 nan 0.000 0.498 130 D N -0.264 120.132 120.400 -0.006 0.000 2.178 130 D HA -0.140 4.501 4.640 0.001 0.000 0.202 130 D C 2.015 178.286 176.300 -0.049 0.000 0.974 130 D CA 1.336 55.282 54.000 -0.091 0.000 0.841 130 D CB -0.171 40.641 40.800 0.019 0.000 0.953 130 D HN 0.579 nan 8.370 nan 0.000 0.478 131 E N -0.032 120.194 120.200 0.043 0.000 2.051 131 E HA -0.206 4.144 4.350 0.001 0.000 0.192 131 E C 2.035 178.683 176.600 0.081 0.000 0.991 131 E CA 0.716 57.163 56.400 0.079 0.000 0.799 131 E CB -0.247 29.532 29.700 0.132 0.000 0.748 131 E HN 0.367 nan 8.360 nan 0.000 0.449 132 Y N 1.532 121.777 120.300 -0.092 0.000 2.224 132 Y HA -0.191 4.360 4.550 0.001 0.000 0.289 132 Y C 1.834 177.657 175.900 -0.127 0.000 1.146 132 Y CA 1.317 59.341 58.100 -0.128 0.000 1.182 132 Y CB -0.213 37.849 38.460 -0.664 0.000 0.983 132 Y HN -0.060 nan 8.280 nan 0.000 0.524 133 L N -1.202 119.684 121.223 -0.560 0.000 2.093 133 L HA -0.225 4.116 4.340 0.001 0.000 0.208 133 L C 2.543 179.272 176.870 -0.235 0.000 1.085 133 L CA 1.097 55.607 54.840 -0.549 0.000 0.755 133 L CB -0.826 40.962 42.059 -0.451 0.000 0.904 133 L HN 0.340 nan 8.230 nan 0.000 0.435 134 C N -0.548 118.684 119.300 -0.113 0.000 2.466 134 C HA -0.093 4.367 4.460 0.001 0.000 0.278 134 C C 2.895 177.875 174.990 -0.018 0.000 1.288 134 C CA 0.473 59.491 59.018 0.000 0.000 1.722 134 C CB -0.493 27.283 27.740 0.059 0.000 2.017 134 C HN 0.475 nan 8.230 nan 0.000 0.488 135 M N 0.595 120.184 119.600 -0.018 0.000 2.159 135 M HA -0.179 4.301 4.480 0.001 0.000 0.263 135 M C 2.287 178.477 176.300 -0.182 0.000 1.063 135 M CA 1.602 56.870 55.300 -0.054 0.000 1.110 135 M CB -0.551 32.096 32.600 0.078 0.000 1.374 135 M HN 0.374 nan 8.290 nan 0.000 0.411 136 K N 0.423 120.738 120.400 -0.142 0.000 2.057 136 K HA -0.117 4.203 4.320 0.001 0.000 0.207 136 K C 1.671 178.244 176.600 -0.045 0.000 1.049 136 K CA 1.173 57.356 56.287 -0.172 0.000 0.931 136 K CB 0.026 32.353 32.500 -0.289 0.000 0.714 136 K HN 0.112 nan 8.250 nan 0.000 0.440 137 V N 1.303 121.207 119.914 -0.017 0.000 2.255 137 V HA -0.265 3.856 4.120 0.001 0.000 0.247 137 V C 2.258 178.275 176.094 -0.129 0.000 1.051 137 V CA 1.363 63.598 62.300 -0.109 0.000 1.018 137 V CB -0.490 31.027 31.823 -0.510 0.000 0.641 137 V HN 0.303 nan 8.190 nan 0.000 0.445 138 L N -0.784 120.380 121.223 -0.097 0.000 2.081 138 L HA -0.168 4.173 4.340 0.001 0.000 0.212 138 L C 2.303 179.148 176.870 -0.040 0.000 1.080 138 L CA 1.651 56.474 54.840 -0.027 0.000 0.754 138 L CB -1.382 40.702 42.059 0.042 0.000 0.893 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 L N -1.030 120.119 121.223 -0.125 0.000 2.042 139 L HA -0.203 4.138 4.340 0.001 0.000 0.210 139 L C 2.454 179.321 176.870 -0.005 0.000 1.076 139 L CA 1.404 56.155 54.840 -0.149 0.000 0.749 139 L CB -1.292 40.585 42.059 -0.303 0.000 0.893 139 L HN 0.263 nan 8.230 nan 0.000 0.432 140 L N -0.913 120.341 121.223 0.052 0.000 2.261 140 L HA -0.149 4.192 4.340 0.001 0.000 0.216 140 L C 1.581 178.568 176.870 0.195 0.000 1.114 140 L CA 1.676 56.601 54.840 0.142 0.000 0.777 140 L CB -0.285 41.867 42.059 0.155 0.000 0.910 140 L HN 0.236 nan 8.230 nan 0.000 0.440 141 L N -1.397 119.922 121.223 0.161 0.000 2.872 141 L HA 0.245 4.586 4.340 0.001 0.000 0.245 141 L C 1.272 178.308 176.870 0.277 0.000 1.211 141 L CA -0.061 54.942 54.840 0.271 0.000 1.013 141 L CB -0.130 41.971 42.059 0.069 0.000 1.326 141 L HN 0.027 nan 8.230 nan 0.000 0.525 142 S N -1.242 114.584 115.700 0.210 0.000 2.523 142 S HA 0.145 4.615 4.470 0.001 0.000 0.217 142 S C 0.621 175.389 174.600 0.279 0.000 0.996 142 S CA 0.052 58.369 58.200 0.195 0.000 0.921 142 S CB 0.645 63.902 63.200 0.094 0.000 0.829 142 S HN 0.278 nan 8.310 nan 0.000 0.495 143 T N 2.487 117.209 114.554 0.280 0.000 2.881 143 T HA 0.621 4.971 4.350 0.001 0.000 0.291 143 T C -0.556 174.314 174.700 0.284 0.000 0.990 143 T CA -0.593 61.677 62.100 0.283 0.000 0.976 143 T CB 1.765 70.840 68.868 0.345 0.000 0.970 143 T HN 0.120 nan 8.240 nan 0.000 0.438 144 V N 1.130 121.158 119.914 0.190 0.000 3.040 144 V HA 0.851 4.972 4.120 0.001 0.000 0.312 144 V C -3.137 173.035 176.094 0.130 0.000 1.115 144 V CA -3.445 58.871 62.300 0.027 0.000 0.998 144 V CB 1.857 33.593 31.823 -0.145 0.000 1.042 144 V HN 0.459 nan 8.190 nan 0.000 0.433 145 P HA 0.238 nan 4.420 nan 0.000 0.268 145 P C 0.450 177.755 177.300 0.009 0.000 1.205 145 P CA -0.061 63.097 63.100 0.097 0.000 0.771 145 P CB 0.479 32.174 31.700 -0.008 0.000 0.858 146 K N 1.544 121.943 120.400 -0.001 0.000 2.228 146 K HA -0.199 4.122 4.320 0.001 0.000 0.205 146 K C 0.251 176.833 176.600 -0.031 0.000 1.045 146 K CA 2.036 58.304 56.287 -0.031 0.000 0.931 146 K CB -0.370 32.104 32.500 -0.042 0.000 0.727 146 K HN 0.666 nan 8.250 nan 0.000 0.458 147 D N -1.176 119.207 120.400 -0.028 0.000 2.772 147 D HA 0.258 4.898 4.640 0.001 0.000 0.272 147 D C 0.310 176.582 176.300 -0.046 0.000 1.314 147 D CA -0.122 53.859 54.000 -0.032 0.000 0.835 147 D CB 0.555 41.341 40.800 -0.024 0.000 1.080 147 D HN 0.180 nan 8.370 nan 0.000 0.482 148 G N -0.473 108.287 108.800 -0.067 0.000 2.795 148 G HA2 -0.154 3.807 3.960 0.001 0.000 0.664 148 G HA3 -0.154 3.807 3.960 0.001 0.000 0.664 148 G C -0.571 174.248 174.900 -0.136 0.000 1.381 148 G CA -0.478 44.562 45.100 -0.100 0.000 0.853 148 G HN 0.313 nan 8.290 nan 0.000 0.545 149 L N -0.235 120.881 121.223 -0.178 0.000 2.578 149 L HA 0.576 4.917 4.340 0.001 0.000 0.259 149 L C 1.695 178.505 176.870 -0.100 0.000 1.082 149 L CA -1.172 53.553 54.840 -0.192 0.000 0.843 149 L CB 0.745 42.610 42.059 -0.324 0.000 1.535 149 L HN 0.542 nan 8.230 nan 0.000 0.510 150 K N -0.567 119.796 120.400 -0.061 0.000 2.242 150 K HA 0.150 4.471 4.320 0.001 0.000 0.200 150 K C 0.628 177.213 176.600 -0.025 0.000 1.050 150 K CA 0.540 56.820 56.287 -0.012 0.000 0.981 150 K CB 0.345 32.908 32.500 0.105 0.000 0.795 150 K HN 0.365 nan 8.250 nan 0.000 0.477 151 S N 2.052 117.742 115.700 -0.016 0.000 2.438 151 S HA 0.079 4.549 4.470 0.001 0.000 0.227 151 S C 0.948 175.569 174.600 0.036 0.000 1.265 151 S CA -0.246 57.957 58.200 0.004 0.000 1.265 151 S CB 0.851 64.065 63.200 0.023 0.000 0.987 151 S HN 0.130 nan 8.310 nan 0.000 0.502 152 Q N 2.807 122.616 119.800 0.016 0.000 2.133 152 Q HA -0.162 4.179 4.340 0.001 0.000 0.208 152 Q C 1.988 178.073 176.000 0.142 0.000 0.991 152 Q CA 2.338 58.180 55.803 0.064 0.000 0.867 152 Q CB -0.408 28.346 28.738 0.025 0.000 0.911 152 Q HN 0.687 nan 8.270 nan 0.000 0.417 153 A N -1.211 121.658 122.820 0.082 0.000 1.930 153 A HA -0.040 4.281 4.320 0.001 0.000 0.215 153 A C 2.229 179.857 177.584 0.074 0.000 1.176 153 A CA 1.240 53.318 52.037 0.069 0.000 0.632 153 A CB -0.519 18.501 19.000 0.033 0.000 0.819 153 A HN 0.248 nan 8.150 nan 0.000 0.445 154 V N -0.901 119.059 119.914 0.076 0.000 2.407 154 V HA -0.232 3.889 4.120 0.001 0.000 0.248 154 V C 2.247 178.408 176.094 0.112 0.000 1.055 154 V CA 2.033 64.375 62.300 0.069 0.000 1.049 154 V CB -1.026 30.827 31.823 0.050 0.000 0.662 154 V HN 0.617 nan 8.190 nan 0.000 0.455 155 F N 2.000 121.947 119.950 -0.005 0.000 2.046 155 F HA -0.212 4.316 4.527 0.001 0.000 0.297 155 F C 2.170 177.987 175.800 0.029 0.000 1.123 155 F CA 2.206 60.211 58.000 0.008 0.000 1.199 155 F CB -0.557 38.439 39.000 -0.007 0.000 0.972 155 F HN 0.219 nan 8.300 nan 0.000 0.474 156 D N 0.304 120.737 120.400 0.055 0.000 2.133 156 D HA -0.189 4.451 4.640 0.001 0.000 0.195 156 D C 2.183 178.434 176.300 -0.081 0.000 0.997 156 D CA 1.612 55.582 54.000 -0.049 0.000 0.840 156 D CB -0.439 40.392 40.800 0.053 0.000 0.947 156 D HN 0.358 nan 8.370 nan 0.000 0.452 157 E N 0.124 120.303 120.200 -0.035 0.000 2.072 157 E HA -0.049 4.301 4.350 0.001 0.000 0.190 157 E C 2.496 179.065 176.600 -0.051 0.000 0.982 157 E CA 0.136 56.515 56.400 -0.035 0.000 0.803 157 E CB -0.238 29.452 29.700 -0.016 0.000 0.755 157 E HN 0.397 nan 8.360 nan 0.000 0.453 158 I N 0.881 121.424 120.570 -0.044 0.000 2.163 158 I HA -0.321 3.849 4.170 0.001 0.000 0.243 158 I C 2.569 178.712 176.117 0.044 0.000 1.085 158 I CA 1.245 62.557 61.300 0.019 0.000 1.347 158 I CB -0.242 37.803 38.000 0.075 0.000 1.044 158 I HN 0.030 nan 8.210 nan 0.000 0.408 159 R N 0.264 120.685 120.500 -0.131 0.000 2.096 159 R HA -0.212 4.128 4.340 0.001 0.000 0.240 159 R C 2.368 178.681 176.300 0.022 0.000 1.139 159 R CA 1.702 57.748 56.100 -0.090 0.000 0.952 159 R CB -0.439 29.693 30.300 -0.279 0.000 0.854 159 R HN 0.372 nan 8.270 nan 0.000 0.436 160 M N -0.164 119.425 119.600 -0.018 0.000 2.080 160 M HA -0.181 4.300 4.480 0.001 0.000 0.260 160 M C 2.246 178.525 176.300 -0.036 0.000 1.068 160 M CA 1.893 57.191 55.300 -0.003 0.000 1.109 160 M CB -0.634 31.954 32.600 -0.020 0.000 1.342 160 M HN 0.193 nan 8.290 nan 0.000 0.405 161 T N -0.231 114.258 114.554 -0.108 0.000 2.665 161 T HA -0.204 4.146 4.350 0.001 0.000 0.268 161 T C 1.469 175.976 174.700 -0.322 0.000 1.035 161 T CA 1.680 63.619 62.100 -0.270 0.000 1.151 161 T CB -0.498 68.100 68.868 -0.452 0.000 0.862 161 T HN 0.367 nan 8.240 nan 0.000 0.438 162 Y N 0.315 120.612 120.300 -0.005 0.000 2.475 162 Y HA 0.256 4.806 4.550 0.001 0.000 0.289 162 Y C 2.085 178.016 175.900 0.051 0.000 1.121 162 Y CA -0.200 57.906 58.100 0.011 0.000 1.257 162 Y CB -0.537 37.920 38.460 -0.005 0.000 1.026 162 Y HN 0.188 nan 8.280 nan 0.000 0.555 163 I N 0.046 120.725 120.570 0.181 0.000 2.226 163 I HA -0.303 3.867 4.170 0.001 0.000 0.245 163 I C 2.050 178.255 176.117 0.146 0.000 1.100 163 I CA 1.527 62.955 61.300 0.212 0.000 1.374 163 I CB -0.244 37.902 38.000 0.243 0.000 1.057 163 I HN 0.082 nan 8.210 nan 0.000 0.413 164 K N 0.326 120.755 120.400 0.048 0.000 2.057 164 K HA -0.145 4.175 4.320 0.001 0.000 0.206 164 K C 2.105 178.714 176.600 0.015 0.000 1.050 164 K CA 1.036 57.324 56.287 0.001 0.000 0.935 164 K CB -0.066 32.408 32.500 -0.043 0.000 0.715 164 K HN 0.161 nan 8.250 nan 0.000 0.439 165 E N 0.940 121.144 120.200 0.006 0.000 2.085 165 E HA -0.198 4.153 4.350 0.001 0.000 0.194 165 E C 2.015 178.663 176.600 0.080 0.000 0.994 165 E CA 0.805 57.222 56.400 0.029 0.000 0.801 165 E CB -0.301 29.420 29.700 0.035 0.000 0.743 165 E HN 0.144 nan 8.360 nan 0.000 0.453 166 L N 0.927 122.223 121.223 0.122 0.000 2.013 166 L HA -0.108 4.232 4.340 0.001 0.000 0.212 166 L C 2.191 179.151 176.870 0.151 0.000 1.073 166 L CA 2.417 57.339 54.840 0.136 0.000 0.753 166 L CB -1.061 41.093 42.059 0.158 0.000 0.890 166 L HN 0.149 nan 8.230 nan 0.000 0.432 167 G N -0.993 107.898 108.800 0.152 0.000 2.469 167 G HA2 -0.345 3.616 3.960 0.001 0.000 0.219 167 G HA3 -0.345 3.616 3.960 0.001 0.000 0.219 167 G C 1.679 176.619 174.900 0.067 0.000 1.150 167 G CA 1.076 46.234 45.100 0.097 0.000 0.763 167 G HN 0.341 nan 8.290 nan 0.000 0.561 168 K N 0.802 121.231 120.400 0.050 0.000 2.009 168 K HA 0.053 4.373 4.320 0.001 0.000 0.210 168 K C 2.891 179.524 176.600 0.055 0.000 1.049 168 K CA 1.395 57.707 56.287 0.041 0.000 0.929 168 K CB -0.668 31.849 32.500 0.027 0.000 0.714 168 K HN 0.244 nan 8.250 nan 0.000 0.440 169 A N 0.656 123.515 122.820 0.064 0.000 1.917 169 A HA -0.193 4.127 4.320 0.001 0.000 0.219 169 A C 2.210 179.842 177.584 0.080 0.000 1.182 169 A CA 1.753 53.832 52.037 0.069 0.000 0.633 169 A CB -0.793 18.245 19.000 0.064 0.000 0.819 169 A HN 0.279 nan 8.150 nan 0.000 0.448 170 I N -0.643 119.981 120.570 0.090 0.000 2.226 170 I HA -0.220 3.950 4.170 0.001 0.000 0.245 170 I C 2.320 178.483 176.117 0.077 0.000 1.100 170 I CA 1.135 62.491 61.300 0.093 0.000 1.374 170 I CB -0.299 37.773 38.000 0.121 0.000 1.057 170 I HN 0.165 nan 8.210 nan 0.000 0.413 171 V N 0.827 120.781 119.914 0.067 0.000 2.358 171 V HA -0.267 3.854 4.120 0.001 0.000 0.246 171 V C 2.405 178.533 176.094 0.055 0.000 1.047 171 V CA 1.762 64.095 62.300 0.056 0.000 1.035 171 V CB -0.647 31.202 31.823 0.044 0.000 0.658 171 V HN 0.382 nan 8.190 nan 0.000 0.452 172 K N -0.163 120.272 120.400 0.059 0.000 2.063 172 K HA -0.226 4.094 4.320 0.001 0.000 0.208 172 K C 2.394 179.035 176.600 0.069 0.000 1.048 172 K CA 1.663 57.987 56.287 0.062 0.000 0.928 172 K CB -0.253 32.287 32.500 0.068 0.000 0.713 172 K HN 0.319 nan 8.250 nan 0.000 0.442 173 R N 1.179 121.726 120.500 0.077 0.000 2.090 173 R HA -0.103 4.238 4.340 0.001 0.000 0.228 173 R C 1.163 177.504 176.300 0.068 0.000 1.110 173 R CA 1.483 57.633 56.100 0.083 0.000 0.973 173 R CB 0.228 30.586 30.300 0.097 0.000 0.869 173 R HN 0.181 nan 8.270 nan 0.000 0.440 174 E N -1.154 119.082 120.200 0.061 0.000 2.490 174 E HA 0.177 4.527 4.350 0.001 0.000 0.209 174 E C 0.220 176.848 176.600 0.046 0.000 0.971 174 E CA 0.224 56.655 56.400 0.051 0.000 0.988 174 E CB 1.214 30.943 29.700 0.048 0.000 1.029 174 E HN 0.508 nan 8.360 nan 0.000 0.496 175 G N 1.812 110.640 108.800 0.046 0.000 2.698 175 G HA2 -0.291 3.669 3.960 0.001 0.000 0.233 175 G HA3 -0.291 3.669 3.960 0.001 0.000 0.233 175 G C -0.142 174.783 174.900 0.042 0.000 1.352 175 G CA -0.250 44.875 45.100 0.041 0.000 0.879 175 G HN 0.202 nan 8.290 nan 0.000 0.567 176 N N 0.768 119.490 118.700 0.038 0.000 2.683 176 N HA 0.325 5.065 4.740 0.001 0.000 0.256 176 N C 0.842 176.380 175.510 0.046 0.000 1.270 176 N CA 0.924 53.998 53.050 0.039 0.000 0.954 176 N CB 0.283 38.789 38.487 0.032 0.000 1.289 176 N HN 0.825 nan 8.380 nan 0.000 0.508 177 S N -0.765 114.965 115.700 0.051 0.000 2.568 177 S HA 0.087 4.558 4.470 0.001 0.000 0.282 177 S C 1.219 175.869 174.600 0.082 0.000 1.338 177 S CA -0.456 57.779 58.200 0.058 0.000 1.045 177 S CB 0.566 63.797 63.200 0.051 0.000 0.873 177 S HN 0.365 nan 8.310 nan 0.000 0.516 178 S N 2.823 118.580 115.700 0.096 0.000 2.558 178 S HA 0.087 4.558 4.470 0.001 0.000 0.217 178 S C 0.793 175.543 174.600 0.251 0.000 0.975 178 S CA -0.115 58.170 58.200 0.141 0.000 0.912 178 S CB 0.010 63.276 63.200 0.110 0.000 0.776 178 S HN 0.751 nan 8.310 nan 0.000 0.526 179 Q N 1.122 121.024 119.800 0.169 0.000 2.201 179 Q HA 0.320 4.661 4.340 0.001 0.000 0.217 179 Q C 0.226 176.205 176.000 -0.035 0.000 0.860 179 Q CA -0.111 55.742 55.803 0.083 0.000 0.984 179 Q CB -0.469 28.263 28.738 -0.009 0.000 1.095 179 Q HN 0.319 nan 8.270 nan 0.000 0.477 180 N N 0.943 119.700 118.700 0.095 0.000 2.289 180 N HA -0.133 4.608 4.740 0.001 0.000 0.184 180 N C 1.437 177.028 175.510 0.136 0.000 1.016 180 N CA 0.949 54.053 53.050 0.090 0.000 0.872 180 N CB -0.207 38.346 38.487 0.109 0.000 0.973 180 N HN 0.569 nan 8.380 nan 0.000 0.433 181 W N 1.205 122.551 121.300 0.077 0.000 2.374 181 W HA -0.136 4.524 4.660 0.001 0.000 0.288 181 W C 1.408 178.034 176.519 0.179 0.000 1.218 181 W CA 0.784 58.192 57.345 0.106 0.000 1.245 181 W CB -0.918 28.570 29.460 0.046 0.000 1.126 181 W HN 0.071 nan 8.180 nan 0.000 0.545 182 Q N 1.685 120.958 119.800 -0.878 0.000 2.079 182 Q HA -0.188 4.152 4.340 0.001 0.000 0.200 182 Q C 2.412 178.269 176.000 -0.237 0.000 0.974 182 Q CA 2.492 57.772 55.803 -0.871 0.000 0.840 182 Q CB -0.660 27.529 28.738 -0.916 0.000 0.898 182 Q HN 0.175 nan 8.270 nan 0.000 0.430 183 R N -0.570 119.857 120.500 -0.121 0.000 2.081 183 R HA -0.097 4.243 4.340 0.001 0.000 0.235 183 R C 2.011 178.329 176.300 0.030 0.000 1.131 183 R CA 1.596 57.679 56.100 -0.028 0.000 0.960 183 R CB -1.102 29.205 30.300 0.012 0.000 0.856 183 R HN 0.401 nan 8.270 nan 0.000 0.436 184 F N -0.229 119.711 119.950 -0.016 0.000 2.171 184 F HA -0.180 4.348 4.527 0.001 0.000 0.300 184 F C 1.902 177.707 175.800 0.008 0.000 1.090 184 F CA 1.642 59.641 58.000 -0.000 0.000 1.293 184 F CB -0.567 38.464 39.000 0.052 0.000 1.013 184 F HN 0.171 nan 8.300 nan 0.000 0.486 185 Y N 1.230 121.548 120.300 0.030 0.000 2.145 185 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 185 Y C 2.494 178.304 175.900 -0.149 0.000 1.145 185 Y CA 2.151 60.234 58.100 -0.028 0.000 1.148 185 Y CB -0.800 37.665 38.460 0.009 0.000 0.981 185 Y HN 0.186 nan 8.280 nan 0.000 0.507 186 Q N -0.713 118.966 119.800 -0.202 0.000 2.061 186 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 186 Q C 2.040 177.866 176.000 -0.289 0.000 0.984 186 Q CA 1.743 57.390 55.803 -0.259 0.000 0.846 186 Q CB -0.260 28.394 28.738 -0.139 0.000 0.902 186 Q HN 0.380 nan 8.270 nan 0.000 0.421 187 L N 0.131 121.183 121.223 -0.285 0.000 2.093 187 L HA -0.137 4.203 4.340 0.001 0.000 0.208 187 L C 2.617 179.250 176.870 -0.394 0.000 1.085 187 L CA 2.100 56.766 54.840 -0.289 0.000 0.755 187 L CB -1.341 40.572 42.059 -0.243 0.000 0.904 187 L HN 0.398 nan 8.230 nan 0.000 0.435 188 T N -4.630 109.562 114.554 -0.602 0.000 2.985 188 T HA -0.099 4.252 4.350 0.001 0.000 0.266 188 T C 1.962 176.511 174.700 -0.251 0.000 1.076 188 T CA 0.440 62.139 62.100 -0.668 0.000 1.135 188 T CB -0.065 68.086 68.868 -1.195 0.000 0.890 188 T HN 0.040 nan 8.240 nan 0.000 0.480 189 K N 0.887 121.117 120.400 -0.283 0.000 2.057 189 K HA 0.086 4.406 4.320 0.001 0.000 0.207 189 K C 2.211 178.724 176.600 -0.145 0.000 1.049 189 K CA 0.799 56.960 56.287 -0.209 0.000 0.931 189 K CB -0.868 31.387 32.500 -0.409 0.000 0.714 189 K HN 0.339 nan 8.250 nan 0.000 0.440 190 L N 1.466 122.580 121.223 -0.183 0.000 2.017 190 L HA -0.132 4.208 4.340 0.001 0.000 0.208 190 L C 2.141 178.935 176.870 -0.127 0.000 1.073 190 L CA 1.434 56.186 54.840 -0.148 0.000 0.745 190 L CB -0.623 41.342 42.059 -0.157 0.000 0.894 190 L HN 0.074 nan 8.230 nan 0.000 0.432 191 L N -0.599 120.542 121.223 -0.136 0.000 2.012 191 L HA -0.266 4.075 4.340 0.001 0.000 0.210 191 L C 2.333 179.148 176.870 -0.091 0.000 1.073 191 L CA 1.610 56.371 54.840 -0.132 0.000 0.748 191 L CB -0.875 41.173 42.059 -0.017 0.000 0.891 191 L HN 0.293 nan 8.230 nan 0.000 0.431 192 D N -0.384 120.039 120.400 0.039 0.000 2.123 192 D HA -0.180 4.461 4.640 0.001 0.000 0.196 192 D C 2.368 178.699 176.300 0.052 0.000 0.992 192 D CA 1.807 55.871 54.000 0.107 0.000 0.833 192 D CB -0.186 40.711 40.800 0.161 0.000 0.954 192 D HN 0.365 nan 8.370 nan 0.000 0.455 193 S N -0.490 115.204 115.700 -0.010 0.000 2.481 193 S HA -0.073 4.398 4.470 0.001 0.000 0.231 193 S C 1.913 176.489 174.600 -0.041 0.000 0.996 193 S CA 0.342 58.534 58.200 -0.013 0.000 0.942 193 S CB -0.151 63.028 63.200 -0.035 0.000 0.768 193 S HN 0.032 nan 8.310 nan 0.000 0.520 194 M N 2.000 121.529 119.600 -0.119 0.000 2.144 194 M HA -0.118 4.362 4.480 0.001 0.000 0.260 194 M C 2.056 178.272 176.300 -0.139 0.000 1.067 194 M CA 1.581 56.783 55.300 -0.164 0.000 1.095 194 M CB -1.628 30.796 32.600 -0.293 0.000 1.365 194 M HN 0.475 nan 8.290 nan 0.000 0.406 195 H N -0.782 118.273 119.070 -0.026 0.000 2.319 195 H HA -0.157 4.399 4.556 0.001 0.000 0.299 195 H C 2.102 177.431 175.328 0.000 0.000 1.092 195 H CA 1.933 57.976 56.048 -0.009 0.000 1.302 195 H CB -0.379 29.381 29.762 -0.003 0.000 1.373 195 H HN 0.525 nan 8.280 nan 0.000 0.497 196 E N 0.292 120.565 120.200 0.122 0.000 2.046 196 E HA -0.108 4.242 4.350 0.001 0.000 0.190 196 E C 2.345 178.965 176.600 0.034 0.000 0.982 196 E CA 0.466 56.908 56.400 0.070 0.000 0.800 196 E CB 0.003 29.733 29.700 0.051 0.000 0.756 196 E HN 0.187 nan 8.360 nan 0.000 0.449 197 M N -0.166 119.441 119.600 0.012 0.000 2.267 197 M HA -0.140 4.341 4.480 0.001 0.000 0.263 197 M C 1.600 177.891 176.300 -0.016 0.000 1.063 197 M CA 1.024 56.319 55.300 -0.008 0.000 1.090 197 M CB 0.326 32.915 32.600 -0.019 0.000 1.392 197 M HN 0.066 nan 8.290 nan 0.000 0.422 198 V N -1.304 118.599 119.914 -0.018 0.000 3.307 198 V HA 0.063 4.183 4.120 0.001 0.000 0.253 198 V C 2.293 178.356 176.094 -0.051 0.000 1.149 198 V CA 1.207 63.476 62.300 -0.051 0.000 1.112 198 V CB -0.672 31.105 31.823 -0.077 0.000 0.777 198 V HN 0.611 nan 8.190 nan 0.000 0.464 199 G N 0.996 109.800 108.800 0.007 0.000 2.476 199 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 199 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 199 G C 1.646 176.549 174.900 0.006 0.000 1.164 199 G CA 1.152 46.270 45.100 0.030 0.000 0.768 199 G HN 0.551 nan 8.290 nan 0.000 0.560 200 G N 0.982 109.792 108.800 0.017 0.000 2.459 200 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 200 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 200 G C 1.837 176.766 174.900 0.048 0.000 1.183 200 G CA 0.930 46.055 45.100 0.041 0.000 0.776 200 G HN 0.435 nan 8.290 nan 0.000 0.552 201 L N -0.496 120.720 121.223 -0.012 0.000 2.042 201 L HA -0.088 4.252 4.340 0.001 0.000 0.210 201 L C 2.749 179.570 176.870 -0.083 0.000 1.076 201 L CA 0.502 55.325 54.840 -0.028 0.000 0.749 201 L CB -0.528 41.479 42.059 -0.086 0.000 0.893 201 L HN 0.171 nan 8.230 nan 0.000 0.432 202 L N -0.164 120.925 121.223 -0.222 0.000 2.056 202 L HA -0.190 4.151 4.340 0.001 0.000 0.207 202 L C 2.568 179.114 176.870 -0.540 0.000 1.078 202 L CA 1.659 56.189 54.840 -0.518 0.000 0.749 202 L CB -0.678 41.029 42.059 -0.587 0.000 0.901 202 L HN 0.236 nan 8.230 nan 0.000 0.433 203 Q N -1.140 118.558 119.800 -0.170 0.000 2.079 203 Q HA -0.242 4.098 4.340 0.001 0.000 0.200 203 Q C 2.182 178.254 176.000 0.120 0.000 0.974 203 Q CA 1.880 57.701 55.803 0.030 0.000 0.840 203 Q CB -0.661 28.137 28.738 0.100 0.000 0.898 203 Q HN 0.450 nan 8.270 nan 0.000 0.430 204 F N -0.274 119.706 119.950 0.051 0.000 2.126 204 F HA -0.298 4.230 4.527 0.001 0.000 0.299 204 F C 2.534 178.478 175.800 0.240 0.000 1.096 204 F CA 1.611 59.718 58.000 0.177 0.000 1.255 204 F CB -0.637 38.440 39.000 0.127 0.000 0.997 204 F HN 0.386 nan 8.300 nan 0.000 0.479 205 C N 0.123 119.600 119.300 0.295 0.000 2.436 205 C HA -0.233 4.227 4.460 0.001 0.000 0.277 205 C C 2.835 177.995 174.990 0.283 0.000 1.241 205 C CA 1.038 60.227 59.018 0.285 0.000 1.721 205 C CB -1.645 26.149 27.740 0.091 0.000 2.043 205 C HN 0.459 nan 8.230 nan 0.000 0.472 206 F N 0.506 120.542 119.950 0.144 0.000 2.091 206 F HA -0.072 4.455 4.527 0.001 0.000 0.299 206 F C 2.329 178.229 175.800 0.168 0.000 1.103 206 F CA 1.899 59.958 58.000 0.098 0.000 1.228 206 F CB -1.967 37.050 39.000 0.028 0.000 0.984 206 F HN 0.433 nan 8.300 nan 0.000 0.477 207 Y N 1.626 122.047 120.300 0.202 0.000 2.097 207 Y HA -0.309 4.241 4.550 0.001 0.000 0.282 207 Y C 2.750 178.701 175.900 0.085 0.000 1.152 207 Y CA 2.564 60.694 58.100 0.049 0.000 1.136 207 Y CB -1.123 37.232 38.460 -0.174 0.000 0.975 207 Y HN 0.162 nan 8.280 nan 0.000 0.498 208 T N -2.171 112.311 114.554 -0.120 0.000 2.915 208 T HA -0.202 4.149 4.350 0.001 0.000 0.269 208 T C 1.786 176.613 174.700 0.211 0.000 1.071 208 T CA 1.109 63.161 62.100 -0.080 0.000 1.132 208 T CB -1.130 67.879 68.868 0.233 0.000 0.878 208 T HN 0.366 nan 8.240 nan 0.000 0.479 209 F N 1.272 121.268 119.950 0.076 0.000 2.234 209 F HA 0.182 4.710 4.527 0.001 0.000 0.299 209 F C 2.115 177.848 175.800 -0.112 0.000 1.087 209 F CA 0.416 58.301 58.000 -0.193 0.000 1.340 209 F CB -0.121 38.603 39.000 -0.459 0.000 1.031 209 F HN 0.028 nan 8.300 nan 0.000 0.500 210 V N -0.278 119.605 119.914 -0.052 0.000 2.795 210 V HA -0.017 4.103 4.120 0.001 0.000 0.243 210 V C 0.540 176.548 176.094 -0.142 0.000 1.069 210 V CA 0.661 62.893 62.300 -0.113 0.000 1.089 210 V CB -0.442 31.405 31.823 0.039 0.000 0.756 210 V HN 0.206 nan 8.190 nan 0.000 0.471 211 N N 1.610 120.201 118.700 -0.182 0.000 2.671 211 N HA 0.004 4.745 4.740 0.001 0.000 0.274 211 N C 1.192 176.605 175.510 -0.161 0.000 1.188 211 N CA 0.119 53.061 53.050 -0.180 0.000 1.065 211 N CB 0.380 38.680 38.487 -0.312 0.000 1.415 211 N HN 0.125 nan 8.380 nan 0.000 0.511 212 K N 0.456 120.779 120.400 -0.128 0.000 2.211 212 K HA -0.121 4.199 4.320 0.001 0.000 0.204 212 K C 1.617 178.170 176.600 -0.077 0.000 1.047 212 K CA 1.001 57.223 56.287 -0.109 0.000 0.935 212 K CB -0.483 31.954 32.500 -0.104 0.000 0.728 212 K HN 0.618 nan 8.250 nan 0.000 0.452 213 S N 0.616 116.278 115.700 -0.063 0.000 2.507 213 S HA -0.033 4.438 4.470 0.001 0.000 0.235 213 S C 1.886 176.452 174.600 -0.056 0.000 0.988 213 S CA 0.476 58.650 58.200 -0.043 0.000 0.944 213 S CB -0.358 62.832 63.200 -0.016 0.000 0.762 213 S HN 0.239 nan 8.310 nan 0.000 0.526 214 L N 0.672 121.843 121.223 -0.085 0.000 2.395 214 L HA 0.122 4.462 4.340 0.001 0.000 0.218 214 L C 1.163 177.977 176.870 -0.093 0.000 1.130 214 L CA 0.441 55.213 54.840 -0.114 0.000 0.826 214 L CB -0.636 41.331 42.059 -0.153 0.000 0.941 214 L HN 0.330 nan 8.230 nan 0.000 0.451 215 S N -1.074 114.587 115.700 -0.065 0.000 3.380 215 S HA -0.133 4.338 4.470 0.001 0.000 0.300 215 S C 0.447 175.028 174.600 -0.033 0.000 1.255 215 S CA 0.252 58.425 58.200 -0.045 0.000 0.963 215 S CB -1.776 61.396 63.200 -0.047 0.000 1.106 215 S HN 0.163 nan 8.310 nan 0.000 0.629 216 V N 1.878 121.779 119.914 -0.021 0.000 2.529 216 V HA 0.118 4.238 4.120 0.001 0.000 0.292 216 V C 0.877 176.970 176.094 -0.003 0.000 1.028 216 V CA 0.411 62.690 62.300 -0.035 0.000 1.074 216 V CB 0.849 32.659 31.823 -0.021 0.000 0.958 216 V HN 0.352 nan 8.190 nan 0.000 0.481 217 E N 3.581 123.732 120.200 -0.082 0.000 2.283 217 E HA 0.472 4.822 4.350 0.001 0.000 0.278 217 E C -1.219 175.301 176.600 -0.134 0.000 1.027 217 E CA -0.209 56.180 56.400 -0.019 0.000 0.843 217 E CB 1.097 30.784 29.700 -0.021 0.000 1.062 217 E HN 0.529 nan 8.360 nan 0.000 0.401 218 F N 3.669 123.672 119.950 0.089 0.000 2.507 218 F HA 0.336 4.863 4.527 0.001 0.000 0.325 218 F C -1.752 174.095 175.800 0.079 0.000 1.116 218 F CA -2.043 56.028 58.000 0.119 0.000 0.930 218 F CB 1.364 40.514 39.000 0.251 0.000 1.146 218 F HN 0.336 nan 8.300 nan 0.000 0.447 219 P HA 0.111 nan 4.420 nan 0.000 0.274 219 P C 0.295 177.669 177.300 0.124 0.000 1.256 219 P CA -0.197 62.975 63.100 0.119 0.000 0.795 219 P CB 1.156 32.894 31.700 0.064 0.000 1.038 220 E N -0.073 120.173 120.200 0.077 0.000 2.153 220 E HA -0.141 4.210 4.350 0.001 0.000 0.194 220 E C 1.651 178.258 176.600 0.012 0.000 0.988 220 E CA 1.050 57.483 56.400 0.056 0.000 0.811 220 E CB -0.382 29.343 29.700 0.041 0.000 0.746 220 E HN 0.361 nan 8.360 nan 0.000 0.466 221 M N 0.248 119.842 119.600 -0.010 0.000 2.080 221 M HA -0.178 4.303 4.480 0.001 0.000 0.260 221 M C 1.880 178.092 176.300 -0.147 0.000 1.068 221 M CA 1.202 56.464 55.300 -0.064 0.000 1.109 221 M CB -0.314 32.250 32.600 -0.059 0.000 1.342 221 M HN 0.053 nan 8.290 nan 0.000 0.405 222 L N -0.242 120.902 121.223 -0.133 0.000 2.072 222 L HA 0.048 4.389 4.340 0.001 0.000 0.205 222 L C 2.553 179.282 176.870 -0.234 0.000 1.079 222 L CA 1.984 56.681 54.840 -0.238 0.000 0.752 222 L CB -1.704 40.343 42.059 -0.020 0.000 0.906 222 L HN 0.398 nan 8.230 nan 0.000 0.436 223 A N -0.937 121.844 122.820 -0.065 0.000 1.940 223 A HA -0.266 4.054 4.320 0.001 0.000 0.219 223 A C 2.345 179.855 177.584 -0.123 0.000 1.176 223 A CA 1.889 53.888 52.037 -0.064 0.000 0.631 223 A CB -0.554 18.575 19.000 0.215 0.000 0.814 223 A HN 0.511 nan 8.150 nan 0.000 0.446 224 E N -0.252 119.900 120.200 -0.080 0.000 2.072 224 E HA -0.149 4.202 4.350 0.001 0.000 0.191 224 E C 1.906 178.444 176.600 -0.102 0.000 0.985 224 E CA 1.191 57.554 56.400 -0.062 0.000 0.801 224 E CB -0.199 29.478 29.700 -0.039 0.000 0.750 224 E HN 0.670 nan 8.360 nan 0.000 0.452 225 I N 0.733 121.197 120.570 -0.176 0.000 2.202 225 I HA -0.264 3.907 4.170 0.001 0.000 0.242 225 I C 2.383 178.427 176.117 -0.121 0.000 1.091 225 I CA 0.891 62.091 61.300 -0.167 0.000 1.368 225 I CB -0.180 37.595 38.000 -0.376 0.000 1.058 225 I HN 0.195 nan 8.210 nan 0.000 0.410 226 I N 0.609 121.017 120.570 -0.270 0.000 2.179 226 I HA -0.287 3.884 4.170 0.001 0.000 0.242 226 I C 2.765 178.715 176.117 -0.277 0.000 1.088 226 I CA 1.748 62.876 61.300 -0.286 0.000 1.357 226 I CB -0.377 37.147 38.000 -0.793 0.000 1.051 226 I HN 0.295 nan 8.210 nan 0.000 0.409 227 S N 0.117 115.641 115.700 -0.292 0.000 2.423 227 S HA -0.177 4.294 4.470 0.001 0.000 0.231 227 S C 1.797 176.379 174.600 -0.031 0.000 1.014 227 S CA 1.172 59.325 58.200 -0.078 0.000 0.965 227 S CB -0.617 62.621 63.200 0.064 0.000 0.785 227 S HN 0.469 nan 8.310 nan 0.000 0.495 228 N N 0.860 119.551 118.700 -0.015 0.000 2.207 228 N HA -0.062 4.678 4.740 0.001 0.000 0.182 228 N C 2.056 177.613 175.510 0.079 0.000 1.020 228 N CA 0.997 54.070 53.050 0.038 0.000 0.858 228 N CB -0.157 38.364 38.487 0.057 0.000 0.991 228 N HN 0.621 nan 8.380 nan 0.000 0.427 229 Q N 0.612 120.470 119.800 0.096 0.000 2.123 229 Q HA -0.097 4.244 4.340 0.001 0.000 0.199 229 Q C 2.193 178.217 176.000 0.040 0.000 0.966 229 Q CA 0.686 56.592 55.803 0.172 0.000 0.845 229 Q CB 0.089 28.990 28.738 0.271 0.000 0.907 229 Q HN 0.235 nan 8.270 nan 0.000 0.439 230 L N 1.071 122.172 121.223 -0.203 0.000 2.046 230 L HA -0.055 4.285 4.340 0.001 0.000 0.208 230 L C -1.105 175.617 176.870 -0.248 0.000 1.077 230 L CA 1.555 56.068 54.840 -0.545 0.000 0.747 230 L CB -0.875 40.832 42.059 -0.587 0.000 0.896 230 L HN 0.152 nan 8.230 nan 0.000 0.432 231 P HA -0.125 nan 4.420 nan 0.000 0.217 231 P C 1.367 178.668 177.300 0.001 0.000 1.151 231 P CA 1.399 64.474 63.100 -0.042 0.000 0.828 231 P CB 0.007 31.698 31.700 -0.015 0.000 0.788 232 K N -1.272 119.153 120.400 0.043 0.000 2.103 232 K HA -0.122 4.199 4.320 0.001 0.000 0.207 232 K C 1.927 178.525 176.600 -0.003 0.000 1.048 232 K CA 1.321 57.632 56.287 0.041 0.000 0.930 232 K CB -0.584 31.963 32.500 0.078 0.000 0.716 232 K HN 0.104 nan 8.250 nan 0.000 0.444 233 F N 1.208 121.077 119.950 -0.134 0.000 2.163 233 F HA -0.112 4.415 4.527 0.001 0.000 0.297 233 F C 2.075 177.829 175.800 -0.077 0.000 1.094 233 F CA 1.132 59.072 58.000 -0.100 0.000 1.290 233 F CB 0.133 39.099 39.000 -0.057 0.000 1.017 233 F HN -0.126 nan 8.300 nan 0.000 0.483 234 K N -0.032 120.418 120.400 0.083 0.000 2.288 234 K HA -0.006 4.315 4.320 0.001 0.000 0.201 234 K C 2.070 178.671 176.600 0.002 0.000 1.048 234 K CA 0.862 57.167 56.287 0.030 0.000 0.956 234 K CB -0.294 32.202 32.500 -0.006 0.000 0.746 234 K HN 0.205 nan 8.250 nan 0.000 0.461 235 A N 0.903 123.716 122.820 -0.011 0.000 2.067 235 A HA 0.037 4.357 4.320 0.001 0.000 0.219 235 A C 1.556 179.117 177.584 -0.039 0.000 1.158 235 A CA 1.314 53.338 52.037 -0.022 0.000 0.661 235 A CB -0.458 18.530 19.000 -0.019 0.000 0.801 235 A HN 0.418 nan 8.150 nan 0.000 0.452 236 G N -1.054 107.706 108.800 -0.067 0.000 2.137 236 G HA2 -0.241 3.719 3.960 0.001 0.000 0.237 236 G HA3 -0.241 3.719 3.960 0.001 0.000 0.237 236 G C 0.882 175.709 174.900 -0.122 0.000 1.002 236 G CA 1.089 46.131 45.100 -0.096 0.000 0.702 236 G HN 1.244 nan 8.290 nan 0.000 0.515 237 S N -1.086 114.533 115.700 -0.135 0.000 2.593 237 S HA 0.392 4.862 4.470 0.001 0.000 0.217 237 S C 1.129 175.650 174.600 -0.131 0.000 0.966 237 S CA 1.018 59.158 58.200 -0.100 0.000 0.914 237 S CB 0.126 63.298 63.200 -0.046 0.000 0.776 237 S HN 1.824 nan 8.310 nan 0.000 0.523 238 V N 1.106 120.848 119.914 -0.288 0.000 2.459 238 V HA 0.656 4.777 4.120 0.001 0.000 0.295 238 V C -0.805 175.138 176.094 -0.252 0.000 1.029 238 V CA -0.848 61.257 62.300 -0.324 0.000 0.874 238 V CB 1.528 32.871 31.823 -0.799 0.000 0.985 238 V HN 0.270 nan 8.190 nan 0.000 0.438 239 K N 7.902 128.227 120.400 -0.123 0.000 2.339 239 K HA 0.615 4.936 4.320 0.001 0.000 0.264 239 K C -2.743 173.779 176.600 -0.131 0.000 0.986 239 K CA -2.230 53.983 56.287 -0.122 0.000 0.866 239 K CB 1.930 34.386 32.500 -0.074 0.000 1.103 239 K HN 0.625 nan 8.250 nan 0.000 0.441 240 P HA 0.068 nan 4.420 nan 0.000 0.276 240 P C -0.590 176.535 177.300 -0.291 0.000 1.253 240 P CA -0.166 62.652 63.100 -0.470 0.000 0.766 240 P CB 0.596 31.696 31.700 -0.999 0.000 0.845 241 L N 4.678 125.838 121.223 -0.104 0.000 2.418 241 L HA 0.211 4.552 4.340 0.001 0.000 0.274 241 L C 0.626 177.434 176.870 -0.104 0.000 1.135 241 L CA -0.016 54.772 54.840 -0.087 0.000 0.870 241 L CB -0.255 41.770 42.059 -0.057 0.000 1.154 241 L HN 0.249 nan 8.230 nan 0.000 0.462 242 L N 3.213 124.345 121.223 -0.151 0.000 2.341 242 L HA 0.301 4.641 4.340 0.001 0.000 0.278 242 L C 0.390 177.148 176.870 -0.187 0.000 1.005 242 L CA -0.518 54.264 54.840 -0.097 0.000 0.818 242 L CB 1.924 43.972 42.059 -0.018 0.000 1.259 242 L HN 0.450 nan 8.230 nan 0.000 0.418 243 F N 0.693 120.566 119.950 -0.128 0.000 2.259 243 F HA -0.018 4.510 4.527 0.001 0.000 0.298 243 F C 1.066 176.570 175.800 -0.493 0.000 1.088 243 F CA 0.755 58.551 58.000 -0.341 0.000 1.358 243 F CB 0.085 38.770 39.000 -0.523 0.000 1.040 243 F HN 0.403 nan 8.300 nan 0.000 0.505 244 H N 0.352 119.550 119.070 0.214 0.000 2.658 244 H HA 0.282 4.839 4.556 0.001 0.000 0.337 244 H C -0.449 174.942 175.328 0.104 0.000 1.009 244 H CA -0.932 55.214 56.048 0.163 0.000 1.231 244 H CB 1.005 30.863 29.762 0.161 0.000 1.508 244 H HN -0.080 nan 8.280 nan 0.000 0.517 245 Q N 1.988 121.896 119.800 0.179 0.000 2.337 245 Q HA 0.108 4.449 4.340 0.001 0.000 0.270 245 Q C 0.480 176.549 176.000 0.116 0.000 1.002 245 Q CA -0.218 55.652 55.803 0.111 0.000 0.888 245 Q CB 0.834 29.619 28.738 0.078 0.000 1.222 245 Q HN 0.420 nan 8.270 nan 0.000 0.400 246 K N 0.000 120.450 120.400 0.083 0.000 2.780 246 K HA 0.000 4.321 4.320 0.001 0.000 0.191 246 K CA 0.000 56.328 56.287 0.069 0.000 0.838 246 K CB 0.000 32.529 32.500 0.048 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543