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 2r9h_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.153 176.094 0.098 0.000 1.182 2 V CA 0.000 62.372 62.300 0.119 0.000 1.235 2 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 3 R N 2.184 122.776 120.500 0.152 0.000 2.445 3 R HA 0.846 5.192 4.340 0.010 0.000 0.308 3 R C -1.029 175.363 176.300 0.152 0.000 0.961 3 R CA -0.701 55.470 56.100 0.118 0.000 0.862 3 R CB 2.772 33.120 30.300 0.081 0.000 1.144 3 R HN 0.557 nan 8.270 nan 0.000 0.447 4 L N 4.108 125.410 121.223 0.133 0.000 2.282 4 L HA 0.468 4.814 4.340 0.010 0.000 0.288 4 L C -0.798 176.133 176.870 0.101 0.000 1.033 4 L CA -0.907 54.007 54.840 0.122 0.000 0.807 4 L CB 1.377 43.504 42.059 0.113 0.000 1.209 4 L HN 0.338 nan 8.230 nan 0.000 0.423 5 L N 4.926 126.193 121.223 0.074 0.000 2.388 5 L HA 0.345 4.691 4.340 0.010 0.000 0.267 5 L C -0.074 176.845 176.870 0.083 0.000 0.995 5 L CA -0.249 54.636 54.840 0.076 0.000 0.864 5 L CB 1.039 43.130 42.059 0.054 0.000 1.216 5 L HN 0.527 nan 8.230 nan 0.000 0.430 6 E N 2.682 122.956 120.200 0.124 0.000 2.319 6 E HA 0.674 5.030 4.350 0.010 0.000 0.268 6 E C -0.752 175.934 176.600 0.143 0.000 1.050 6 E CA -0.414 56.093 56.400 0.178 0.000 0.878 6 E CB 1.678 31.551 29.700 0.289 0.000 1.066 6 E HN 0.484 nan 8.360 nan 0.000 0.406 7 S N -0.772 115.017 115.700 0.148 0.000 2.656 7 S HA 0.671 5.147 4.470 0.010 0.000 0.273 7 S C 0.487 175.134 174.600 0.079 0.000 1.168 7 S CA -0.387 57.869 58.200 0.094 0.000 0.817 7 S CB 1.219 64.462 63.200 0.072 0.000 1.146 7 S HN 1.260 nan 8.310 nan 0.000 0.475 8 G N -0.598 108.225 108.800 0.038 0.000 2.131 8 G HA2 0.079 4.045 3.960 0.010 0.000 0.223 8 G HA3 0.079 4.045 3.960 0.010 0.000 0.223 8 G C 0.660 175.544 174.900 -0.028 0.000 0.990 8 G CA 0.300 45.406 45.100 0.009 0.000 0.671 8 G HN 1.376 nan 8.290 nan 0.000 0.521 9 G N -0.742 108.046 108.800 -0.019 0.000 2.514 9 G HA2 0.812 4.778 3.960 0.010 0.000 0.245 9 G HA3 0.812 4.778 3.960 0.010 0.000 0.245 9 G C 1.170 176.054 174.900 -0.027 0.000 1.488 9 G CA 1.348 46.427 45.100 -0.034 0.000 1.063 9 G HN 2.042 nan 8.290 nan 0.000 0.557 10 G N -1.813 106.976 108.800 -0.017 0.000 2.451 10 G HA2 0.224 4.190 3.960 0.010 0.000 0.208 10 G HA3 0.224 4.190 3.960 0.010 0.000 0.208 10 G C -0.903 173.999 174.900 0.003 0.000 1.248 10 G CA -0.015 45.076 45.100 -0.016 0.000 0.989 10 G HN 1.417 nan 8.290 nan 0.000 0.559 11 L N 0.973 122.208 121.223 0.019 0.000 2.275 11 L HA 0.736 5.082 4.340 0.010 0.000 0.288 11 L C 0.572 177.473 176.870 0.052 0.000 1.046 11 L CA -0.376 54.501 54.840 0.062 0.000 0.805 11 L CB 1.266 43.392 42.059 0.112 0.000 1.193 11 L HN 1.530 nan 8.230 nan 0.000 0.426 12 V N 2.167 122.114 119.914 0.055 0.000 2.823 12 V HA 0.589 4.715 4.120 0.010 0.000 0.312 12 V C -0.406 175.715 176.094 0.045 0.000 1.072 12 V CA -0.943 61.377 62.300 0.033 0.000 0.937 12 V CB 1.592 33.415 31.823 -0.000 0.000 1.013 12 V HN 0.789 nan 8.190 nan 0.000 0.430 13 Q N 2.650 122.467 119.800 0.029 0.000 2.327 13 Q HA 0.358 4.704 4.340 0.010 0.000 0.254 13 Q C -2.410 173.595 176.000 0.009 0.000 0.952 13 Q CA -1.531 54.285 55.803 0.022 0.000 0.884 13 Q CB 0.751 29.495 28.738 0.010 0.000 1.224 13 Q HN 0.563 nan 8.270 nan 0.000 0.422 14 P HA -0.093 nan 4.420 nan 0.000 0.265 14 P C 0.433 177.724 177.300 -0.015 0.000 1.187 14 P CA 0.964 64.063 63.100 -0.002 0.000 0.766 14 P CB 0.284 31.983 31.700 -0.002 0.000 0.820 15 G N 1.300 110.085 108.800 -0.025 0.000 2.168 15 G HA2 -0.171 3.795 3.960 0.010 0.000 0.257 15 G HA3 -0.171 3.795 3.960 0.010 0.000 0.257 15 G C 0.650 175.527 174.900 -0.038 0.000 0.997 15 G CA 0.114 45.193 45.100 -0.034 0.000 0.708 15 G HN 0.876 nan 8.290 nan 0.000 0.520 16 G N -0.767 108.011 108.800 -0.037 0.000 2.773 16 G HA2 0.906 4.872 3.960 0.010 0.000 0.186 16 G HA3 0.906 4.872 3.960 0.010 0.000 0.186 16 G C 0.200 175.065 174.900 -0.058 0.000 1.411 16 G CA 0.676 45.752 45.100 -0.040 0.000 1.054 16 G HN 1.924 nan 8.290 nan 0.000 0.579 17 S N -1.487 114.177 115.700 -0.060 0.000 2.565 17 S HA 0.602 5.078 4.470 0.010 0.000 0.274 17 S C -0.919 173.635 174.600 -0.077 0.000 1.144 17 S CA -0.510 57.642 58.200 -0.079 0.000 0.849 17 S CB 1.027 64.178 63.200 -0.081 0.000 1.103 17 S HN 1.524 nan 8.310 nan 0.000 0.455 18 L N -1.052 120.112 121.223 -0.099 0.000 2.397 18 L HA 0.866 5.212 4.340 0.010 0.000 0.251 18 L C -1.227 175.574 176.870 -0.115 0.000 1.064 18 L CA -1.080 53.700 54.840 -0.100 0.000 0.859 18 L CB 2.080 44.073 42.059 -0.110 0.000 1.468 18 L HN 0.868 nan 8.230 nan 0.000 0.411 19 K N 1.653 121.993 120.400 -0.101 0.000 2.656 19 K HA 0.553 4.879 4.320 0.010 0.000 0.241 19 K C -1.650 174.920 176.600 -0.051 0.000 0.967 19 K CA -0.496 55.742 56.287 -0.082 0.000 0.946 19 K CB 1.297 33.757 32.500 -0.065 0.000 1.164 19 K HN 0.683 nan 8.250 nan 0.000 0.459 20 L N 2.212 123.364 121.223 -0.119 0.000 2.371 20 L HA 0.358 4.704 4.340 0.010 0.000 0.272 20 L C 0.017 176.992 176.870 0.175 0.000 1.124 20 L CA -0.395 54.401 54.840 -0.072 0.000 0.816 20 L CB 1.606 43.459 42.059 -0.343 0.000 1.129 20 L HN 0.535 nan 8.230 nan 0.000 0.448 21 S N 0.848 116.709 115.700 0.268 0.000 2.513 21 S HA 0.448 4.924 4.470 0.010 0.000 0.299 21 S C -0.977 173.796 174.600 0.289 0.000 1.087 21 S CA -0.618 57.772 58.200 0.318 0.000 1.012 21 S CB 1.877 65.243 63.200 0.276 0.000 1.044 21 S HN 0.721 nan 8.310 nan 0.000 0.485 22 c N 3.483 122.180 118.600 0.162 0.000 2.356 22 c HA 0.806 5.382 4.570 0.010 0.000 0.324 22 c C 0.122 174.166 174.090 -0.077 0.000 1.167 22 c CA -0.524 55.836 56.329 0.051 0.000 1.420 22 c CB -1.264 41.194 42.510 -0.086 0.000 2.036 22 c HN 0.947 nan 8.230 nan 0.000 0.435 23 A N 4.946 127.734 122.820 -0.053 0.000 2.276 23 A HA 0.775 5.101 4.320 0.010 0.000 0.300 23 A C 0.365 177.895 177.584 -0.090 0.000 1.235 23 A CA 0.142 52.111 52.037 -0.113 0.000 0.867 23 A CB 0.484 19.443 19.000 -0.069 0.000 1.137 23 A HN 1.730 nan 8.150 nan 0.000 0.527 24 A N 2.536 125.250 122.820 -0.177 0.000 2.295 24 A HA 0.848 5.174 4.320 0.010 0.000 0.318 24 A C 0.276 177.762 177.584 -0.163 0.000 1.134 24 A CA 0.135 52.108 52.037 -0.107 0.000 0.827 24 A CB 0.618 19.561 19.000 -0.095 0.000 1.136 24 A HN 2.078 nan 8.150 nan 0.000 0.493 25 S N -0.418 115.242 115.700 -0.065 0.000 2.535 25 S HA 0.666 5.142 4.470 0.010 0.000 0.272 25 S C 0.127 174.781 174.600 0.089 0.000 1.149 25 S CA 0.136 58.302 58.200 -0.056 0.000 0.888 25 S CB 1.062 64.253 63.200 -0.014 0.000 1.110 25 S HN 2.636 nan 8.310 nan 0.000 0.463 26 G N 0.635 109.475 108.800 0.068 0.000 2.163 26 G HA2 0.074 4.040 3.960 0.010 0.000 0.213 26 G HA3 0.074 4.040 3.960 0.010 0.000 0.213 26 G C -0.290 174.808 174.900 0.329 0.000 0.991 26 G CA 0.357 45.568 45.100 0.186 0.000 0.653 26 G HN 2.082 nan 8.290 nan 0.000 0.518 27 F N -1.582 118.383 119.950 0.025 0.000 2.807 27 F HA 0.671 5.204 4.527 0.009 0.000 0.316 27 F C -0.910 174.958 175.800 0.113 0.000 1.162 27 F CA -1.695 56.337 58.000 0.054 0.000 0.910 27 F CB 0.458 39.462 39.000 0.006 0.000 1.314 27 F HN 0.001 nan 8.300 nan 0.000 0.454 28 D N 1.129 121.672 120.400 0.239 0.000 2.346 28 D HA 0.046 4.692 4.640 0.010 0.000 0.260 28 D C 0.484 176.903 176.300 0.199 0.000 1.252 28 D CA 0.234 54.329 54.000 0.159 0.000 0.895 28 D CB 0.216 41.133 40.800 0.195 0.000 1.097 28 D HN 0.611 nan 8.370 nan 0.000 0.489 29 Y N 3.232 123.433 120.300 -0.166 0.000 2.373 29 Y HA -0.014 4.542 4.550 0.009 0.000 0.293 29 Y C 0.828 176.790 175.900 0.103 0.000 1.129 29 Y CA 0.572 58.578 58.100 -0.157 0.000 1.226 29 Y CB 0.156 38.449 38.460 -0.279 0.000 1.000 29 Y HN 0.251 nan 8.280 nan 0.000 0.549 30 S N 0.202 115.946 115.700 0.074 0.000 2.641 30 S HA 0.182 4.658 4.470 0.010 0.000 0.261 30 S C 0.905 175.535 174.600 0.050 0.000 1.257 30 S CA 0.064 58.268 58.200 0.007 0.000 0.983 30 S CB 1.138 64.358 63.200 0.033 0.000 0.990 30 S HN 0.498 nan 8.310 nan 0.000 0.572 31 R N -1.113 119.383 120.500 -0.008 0.000 3.872 31 R HA -0.222 4.124 4.340 0.010 0.000 0.377 31 R C -1.032 175.258 176.300 -0.016 0.000 0.628 31 R CA 1.269 57.348 56.100 -0.035 0.000 1.612 31 R CB -1.398 28.843 30.300 -0.099 0.000 2.008 31 R HN 0.681 nan 8.270 nan 0.000 0.414 32 Y N -0.287 120.089 120.300 0.128 0.000 2.323 32 Y HA 0.265 4.821 4.550 0.009 0.000 0.331 32 Y C 0.243 176.219 175.900 0.127 0.000 1.092 32 Y CA -0.817 57.418 58.100 0.225 0.000 1.150 32 Y CB 0.647 39.227 38.460 0.199 0.000 1.200 32 Y HN 0.008 nan 8.280 nan 0.000 0.472 33 W N 4.212 125.637 121.300 0.209 0.000 2.218 33 W HA 0.383 5.049 4.660 0.010 0.000 0.326 33 W C -0.484 176.054 176.519 0.031 0.000 1.276 33 W CA -0.610 56.759 57.345 0.040 0.000 1.210 33 W CB 0.379 29.795 29.460 -0.074 0.000 1.143 33 W HN 0.177 nan 8.180 nan 0.000 0.563 34 M N 2.184 121.873 119.600 0.149 0.000 2.598 34 M HA 0.469 4.955 4.480 0.010 0.000 0.317 34 M C -0.311 176.032 176.300 0.072 0.000 1.179 34 M CA -0.926 54.406 55.300 0.052 0.000 0.936 34 M CB 1.714 34.291 32.600 -0.039 0.000 1.713 34 M HN 0.345 nan 8.290 nan 0.000 0.460 35 S N 0.441 116.135 115.700 -0.011 0.000 2.588 35 S HA 0.769 5.245 4.470 0.010 0.000 0.275 35 S C -2.287 172.233 174.600 -0.133 0.000 1.130 35 S CA -0.549 57.707 58.200 0.094 0.000 0.855 35 S CB 1.209 64.657 63.200 0.414 0.000 1.116 35 S HN 0.590 nan 8.310 nan 0.000 0.472 36 W N 1.744 123.095 121.300 0.084 0.000 2.587 36 W HA 0.715 5.380 4.660 0.008 0.000 0.324 36 W C -1.062 175.458 176.519 0.003 0.000 1.040 36 W CA -0.535 56.843 57.345 0.056 0.000 1.222 36 W CB 1.844 31.313 29.460 0.015 0.000 1.381 36 W HN 0.386 nan 8.180 nan 0.000 0.483 37 V N 4.299 124.429 119.914 0.361 0.000 2.612 37 V HA 0.474 4.600 4.120 0.010 0.000 0.301 37 V C -0.287 175.974 176.094 0.279 0.000 1.059 37 V CA -1.249 61.202 62.300 0.250 0.000 0.886 37 V CB 1.658 33.586 31.823 0.174 0.000 1.007 37 V HN 0.590 nan 8.190 nan 0.000 0.426 38 R N 3.671 124.194 120.500 0.039 0.000 2.540 38 R HA 0.761 5.107 4.340 0.010 0.000 0.287 38 R C -0.702 175.567 176.300 -0.051 0.000 0.980 38 R CA -0.788 55.177 56.100 -0.224 0.000 0.966 38 R CB 2.040 31.883 30.300 -0.761 0.000 1.106 38 R HN 0.657 nan 8.270 nan 0.000 0.480 39 Q N 2.233 121.996 119.800 -0.061 0.000 2.363 39 Q HA 0.396 4.742 4.340 0.010 0.000 0.265 39 Q C -1.191 174.793 176.000 -0.026 0.000 1.032 39 Q CA -0.606 55.211 55.803 0.023 0.000 0.746 39 Q CB 1.910 30.732 28.738 0.140 0.000 1.237 39 Q HN 0.840 nan 8.270 nan 0.000 0.475 40 A N 5.110 127.923 122.820 -0.013 0.000 2.477 40 A HA 0.403 4.729 4.320 0.010 0.000 0.246 40 A C -2.266 175.334 177.584 0.025 0.000 1.078 40 A CA -1.076 50.965 52.037 0.006 0.000 0.770 40 A CB -0.130 18.883 19.000 0.022 0.000 1.011 40 A HN 0.577 nan 8.150 nan 0.000 0.494 41 P HA 0.200 nan 4.420 nan 0.000 0.260 41 P C 1.179 178.505 177.300 0.042 0.000 1.185 41 P CA 1.950 65.076 63.100 0.042 0.000 0.763 41 P CB 0.475 32.209 31.700 0.056 0.000 0.776 42 G N 3.046 111.869 108.800 0.038 0.000 2.812 42 G HA2 -0.285 3.681 3.960 0.010 0.000 0.219 42 G HA3 -0.285 3.681 3.960 0.010 0.000 0.219 42 G C 0.508 175.427 174.900 0.031 0.000 1.275 42 G CA 0.002 45.123 45.100 0.035 0.000 0.769 42 G HN 0.559 nan 8.290 nan 0.000 0.527 43 K N 1.276 121.696 120.400 0.033 0.000 2.188 43 K HA 0.458 4.784 4.320 0.010 0.000 0.246 43 K C 1.351 177.970 176.600 0.031 0.000 1.026 43 K CA 0.285 56.592 56.287 0.032 0.000 0.871 43 K CB 0.002 32.523 32.500 0.036 0.000 1.042 43 K HN 0.469 nan 8.250 nan 0.000 0.509 44 G N 0.188 109.008 108.800 0.032 0.000 2.543 44 G HA2 0.344 4.310 3.960 0.010 0.000 0.290 44 G HA3 0.344 4.310 3.960 0.010 0.000 0.290 44 G C -0.576 174.350 174.900 0.043 0.000 1.310 44 G CA -0.817 44.301 45.100 0.030 0.000 1.025 44 G HN 0.399 nan 8.290 nan 0.000 0.502 45 L N 0.377 121.627 121.223 0.044 0.000 2.426 45 L HA 0.352 4.698 4.340 0.010 0.000 0.271 45 L C 0.209 177.136 176.870 0.094 0.000 1.169 45 L CA -0.045 54.839 54.840 0.073 0.000 0.836 45 L CB 0.721 42.815 42.059 0.058 0.000 1.112 45 L HN 0.198 nan 8.230 nan 0.000 0.465 46 K N 2.360 122.827 120.400 0.111 0.000 2.482 46 K HA 0.201 4.527 4.320 0.010 0.000 0.251 46 K C -1.431 175.279 176.600 0.183 0.000 0.936 46 K CA -0.610 55.761 56.287 0.140 0.000 0.791 46 K CB 2.223 34.782 32.500 0.098 0.000 1.213 46 K HN 0.471 nan 8.250 nan 0.000 0.428 47 W N 5.455 126.788 121.300 0.055 0.000 2.311 47 W HA 0.162 4.827 4.660 0.008 0.000 0.310 47 W C 0.486 177.038 176.519 0.054 0.000 1.274 47 W CA -0.445 56.949 57.345 0.082 0.000 1.215 47 W CB 0.419 29.972 29.460 0.156 0.000 1.227 47 W HN 0.539 nan 8.180 nan 0.000 0.523 48 I N 4.426 124.625 120.570 -0.619 0.000 2.368 48 I HA 0.314 4.489 4.170 0.010 0.000 0.238 48 I C 1.305 176.624 176.117 -1.330 0.000 1.076 48 I CA 1.303 62.107 61.300 -0.826 0.000 1.397 48 I CB -1.403 36.225 38.000 -0.620 0.000 1.141 48 I HN 0.560 nan 8.210 nan 0.000 0.430 49 G N 0.596 108.495 108.800 -1.501 0.000 2.430 49 G HA2 0.478 4.444 3.960 0.010 0.000 0.300 49 G HA3 0.478 4.444 3.960 0.010 0.000 0.300 49 G C -1.671 173.099 174.900 -0.215 0.000 1.330 49 G CA -0.444 43.950 45.100 -1.177 0.000 0.813 49 G HN 0.319 nan 8.290 nan 0.000 0.487 50 E N -1.499 118.768 120.200 0.111 0.000 2.408 50 E HA 0.772 5.128 4.350 0.010 0.000 0.275 50 E C -1.678 175.005 176.600 0.139 0.000 0.935 50 E CA -1.059 55.516 56.400 0.291 0.000 0.775 50 E CB 2.994 32.995 29.700 0.502 0.000 1.277 50 E HN 0.692 nan 8.360 nan 0.000 0.455 51 I N 2.373 123.018 120.570 0.124 0.000 2.610 51 I HA 0.275 4.451 4.170 0.010 0.000 0.289 51 I C -1.523 174.374 176.117 -0.366 0.000 1.163 51 I CA -0.853 60.396 61.300 -0.084 0.000 1.044 51 I CB 1.752 39.729 38.000 -0.038 0.000 1.251 51 I HN 0.773 nan 8.210 nan 0.000 0.424 52 N N 7.435 125.600 118.700 -0.893 0.000 2.424 52 N HA 0.404 5.150 4.740 0.010 0.000 0.257 52 N C -2.405 172.693 175.510 -0.688 0.000 1.250 52 N CA -1.673 50.497 53.050 -1.467 0.000 0.946 52 N CB -0.007 37.325 38.487 -1.924 0.000 1.175 52 N HN 0.238 nan 8.380 nan 0.000 0.477 53 P HA -0.131 nan 4.420 nan 0.000 0.216 53 P C 1.115 178.300 177.300 -0.191 0.000 1.150 53 P CA 1.235 64.161 63.100 -0.290 0.000 0.837 53 P CB 0.024 31.602 31.700 -0.204 0.000 0.786 54 V N -5.122 114.665 119.914 -0.211 0.000 3.573 54 V HA 0.114 4.240 4.120 0.010 0.000 0.270 54 V C 0.711 176.737 176.094 -0.113 0.000 1.221 54 V CA 0.554 62.778 62.300 -0.127 0.000 1.163 54 V CB -1.497 30.262 31.823 -0.106 0.000 0.847 54 V HN 0.074 nan 8.190 nan 0.000 0.468 55 S N 0.622 116.226 115.700 -0.160 0.000 3.561 55 S HA -0.215 4.261 4.470 0.010 0.000 0.318 55 S C 1.318 175.865 174.600 -0.087 0.000 1.181 55 S CA 1.178 59.312 58.200 -0.110 0.000 0.916 55 S CB -2.133 61.047 63.200 -0.033 0.000 0.966 55 S HN 1.258 nan 8.310 nan 0.000 0.550 56 S N -1.240 114.389 115.700 -0.118 0.000 2.524 56 S HA 0.261 4.737 4.470 0.010 0.000 0.216 56 S C 0.501 175.062 174.600 -0.065 0.000 0.987 56 S CA 0.275 58.431 58.200 -0.072 0.000 0.909 56 S CB 0.393 63.556 63.200 -0.063 0.000 0.781 56 S HN 0.444 nan 8.310 nan 0.000 0.521 57 T N 2.640 117.123 114.554 -0.118 0.000 2.890 57 T HA 0.611 4.967 4.350 0.010 0.000 0.295 57 T C -0.852 173.796 174.700 -0.086 0.000 0.993 57 T CA -0.414 61.646 62.100 -0.065 0.000 0.979 57 T CB 1.199 70.066 68.868 -0.001 0.000 0.967 57 T HN 0.240 nan 8.240 nan 0.000 0.441 58 I N 3.783 124.321 120.570 -0.054 0.000 2.410 58 I HA 0.418 4.594 4.170 0.010 0.000 0.286 58 I C -0.395 175.592 176.117 -0.216 0.000 1.009 58 I CA -0.900 60.312 61.300 -0.146 0.000 1.111 58 I CB 1.340 39.258 38.000 -0.137 0.000 1.262 58 I HN 0.419 nan 8.210 nan 0.000 0.443 59 N N 5.737 124.313 118.700 -0.206 0.000 2.361 59 N HA 0.552 5.298 4.740 0.010 0.000 0.302 59 N C -1.304 174.027 175.510 -0.298 0.000 1.074 59 N CA -0.517 52.493 53.050 -0.066 0.000 0.850 59 N CB 2.220 40.852 38.487 0.241 0.000 1.228 59 N HN 0.380 nan 8.380 nan 0.000 0.491 60 Y N -0.849 119.530 120.300 0.133 0.000 2.602 60 Y HA 0.305 4.859 4.550 0.005 0.000 0.342 60 Y C 1.089 177.018 175.900 0.048 0.000 1.029 60 Y CA -0.846 57.185 58.100 -0.115 0.000 1.080 60 Y CB 1.375 39.834 38.460 -0.002 0.000 1.284 60 Y HN 0.276 nan 8.280 nan 0.000 0.485 61 T N 2.374 116.960 114.554 0.052 0.000 2.802 61 T HA 0.155 4.511 4.350 0.010 0.000 0.305 61 T C -2.509 172.351 174.700 0.267 0.000 1.053 61 T CA -1.229 61.053 62.100 0.303 0.000 1.058 61 T CB 0.145 69.137 68.868 0.207 0.000 0.988 61 T HN 0.264 nan 8.240 nan 0.000 0.539 62 P HA 0.181 nan 4.420 nan 0.000 0.252 62 P C -1.273 176.127 177.300 0.168 0.000 1.183 62 P CA 0.389 63.599 63.100 0.183 0.000 0.973 62 P CB 0.054 31.845 31.700 0.152 0.000 0.990 63 S N 3.073 118.870 115.700 0.161 0.000 2.649 63 S HA 0.365 4.841 4.470 0.010 0.000 0.274 63 S C -0.528 174.110 174.600 0.063 0.000 1.176 63 S CA -0.721 57.569 58.200 0.150 0.000 0.988 63 S CB 0.409 63.791 63.200 0.302 0.000 1.071 63 S HN 0.150 nan 8.310 nan 0.000 0.478 64 L N 5.463 126.696 121.223 0.018 0.000 2.540 64 L HA 0.136 4.482 4.340 0.010 0.000 0.276 64 L C 1.339 178.171 176.870 -0.063 0.000 1.212 64 L CA -0.421 54.409 54.840 -0.016 0.000 0.893 64 L CB 0.053 42.099 42.059 -0.021 0.000 1.138 64 L HN 0.731 nan 8.230 nan 0.000 0.491 65 K N 2.063 122.433 120.400 -0.049 0.000 2.061 65 K HA -0.313 4.013 4.320 0.010 0.000 0.103 65 K C 0.543 177.063 176.600 -0.134 0.000 1.139 65 K CA 1.875 58.120 56.287 -0.070 0.000 0.518 65 K CB -0.888 31.581 32.500 -0.051 0.000 0.520 65 K HN 0.699 nan 8.250 nan 0.000 1.008 66 D N 1.393 121.716 120.400 -0.128 0.000 2.395 66 D HA 0.016 4.662 4.640 0.010 0.000 0.250 66 D C 1.471 177.638 176.300 -0.222 0.000 1.203 66 D CA 0.307 54.214 54.000 -0.154 0.000 0.872 66 D CB -0.016 40.723 40.800 -0.102 0.000 0.941 66 D HN 0.268 nan 8.370 nan 0.000 0.504 67 K N -0.216 120.005 120.400 -0.299 0.000 2.026 67 K HA -0.054 4.272 4.320 0.010 0.000 0.208 67 K C -0.045 176.140 176.600 -0.691 0.000 1.048 67 K CA 0.979 56.964 56.287 -0.503 0.000 0.929 67 K CB 0.053 32.205 32.500 -0.580 0.000 0.713 67 K HN 0.015 nan 8.250 nan 0.000 0.439 68 F N 0.039 119.815 119.950 -0.288 0.000 2.495 68 F HA 0.467 4.998 4.527 0.008 0.000 0.327 68 F C -0.422 175.191 175.800 -0.313 0.000 1.103 68 F CA -1.064 56.769 58.000 -0.278 0.000 0.949 68 F CB 1.616 40.471 39.000 -0.242 0.000 1.142 68 F HN -0.267 nan 8.300 nan 0.000 0.457 69 I N 5.007 125.652 120.570 0.125 0.000 2.493 69 I HA 0.354 4.530 4.170 0.010 0.000 0.279 69 I C -0.816 175.470 176.117 0.281 0.000 1.045 69 I CA -0.272 61.141 61.300 0.189 0.000 1.106 69 I CB 1.211 39.258 38.000 0.078 0.000 1.216 69 I HN 0.432 nan 8.210 nan 0.000 0.459 70 I N 5.437 126.269 120.570 0.435 0.000 2.385 70 I HA 0.533 4.709 4.170 0.010 0.000 0.294 70 I C 0.395 176.673 176.117 0.268 0.000 0.988 70 I CA -0.045 61.458 61.300 0.337 0.000 1.265 70 I CB 1.665 39.849 38.000 0.306 0.000 1.388 70 I HN 0.642 nan 8.210 nan 0.000 0.480 71 S N 5.548 121.428 115.700 0.300 0.000 2.656 71 S HA 0.845 5.321 4.470 0.010 0.000 0.273 71 S C -0.946 173.842 174.600 0.314 0.000 1.168 71 S CA -1.100 57.256 58.200 0.260 0.000 0.817 71 S CB 2.479 65.821 63.200 0.236 0.000 1.146 71 S HN 0.809 nan 8.310 nan 0.000 0.475 72 R N -0.212 120.446 120.500 0.262 0.000 2.707 72 R HA 0.743 5.089 4.340 0.010 0.000 0.272 72 R C -2.308 174.135 176.300 0.238 0.000 1.011 72 R CA -0.694 55.549 56.100 0.239 0.000 0.893 72 R CB 1.370 31.811 30.300 0.235 0.000 1.233 72 R HN 0.533 nan 8.270 nan 0.000 0.464 73 D N 0.815 121.335 120.400 0.200 0.000 2.446 73 D HA 0.268 4.914 4.640 0.010 0.000 0.251 73 D C -0.203 176.138 176.300 0.068 0.000 1.137 73 D CA -0.596 53.499 54.000 0.160 0.000 0.890 73 D CB 1.080 42.015 40.800 0.225 0.000 1.071 73 D HN 0.567 nan 8.370 nan 0.000 0.528 74 N N 2.253 121.027 118.700 0.123 0.000 2.364 74 N HA -0.125 4.621 4.740 0.010 0.000 0.183 74 N C 1.391 176.923 175.510 0.037 0.000 1.022 74 N CA 0.757 53.894 53.050 0.145 0.000 0.883 74 N CB 0.261 38.844 38.487 0.160 0.000 0.965 74 N HN 0.523 nan 8.380 nan 0.000 0.438 75 A N 1.046 123.877 122.820 0.019 0.000 1.929 75 A HA -0.039 4.287 4.320 0.010 0.000 0.216 75 A C 2.006 179.568 177.584 -0.038 0.000 1.176 75 A CA 1.090 53.126 52.037 -0.001 0.000 0.628 75 A CB -0.049 18.959 19.000 0.013 0.000 0.816 75 A HN 0.168 nan 8.150 nan 0.000 0.444 76 K N -0.667 119.701 120.400 -0.054 0.000 2.393 76 K HA 0.098 4.424 4.320 0.010 0.000 0.193 76 K C -0.761 175.713 176.600 -0.210 0.000 1.026 76 K CA 0.371 56.608 56.287 -0.084 0.000 1.064 76 K CB 0.215 32.704 32.500 -0.018 0.000 0.833 76 K HN 0.322 nan 8.250 nan 0.000 0.521 77 D N 1.406 121.602 120.400 -0.340 0.000 2.812 77 D HA -0.127 4.519 4.640 0.010 0.000 0.237 77 D C -1.188 174.568 176.300 -0.908 0.000 1.162 77 D CA 1.142 54.687 54.000 -0.758 0.000 0.740 77 D CB -1.020 39.474 40.800 -0.511 0.000 1.000 77 D HN 0.106 nan 8.370 nan 0.000 0.416 78 T N -0.104 113.954 114.554 -0.826 0.000 2.923 78 T HA 0.606 4.962 4.350 0.010 0.000 0.311 78 T C -0.786 173.564 174.700 -0.583 0.000 1.183 78 T CA -0.783 60.945 62.100 -0.620 0.000 1.020 78 T CB 2.076 70.672 68.868 -0.452 0.000 1.165 78 T HN 0.148 nan 8.240 nan 0.000 0.482 79 L N 2.602 123.565 121.223 -0.434 0.000 2.334 79 L HA 0.752 5.097 4.340 0.010 0.000 0.276 79 L C -1.750 174.997 176.870 -0.204 0.000 1.014 79 L CA -0.501 54.227 54.840 -0.186 0.000 0.815 79 L CB 0.854 42.918 42.059 0.009 0.000 1.268 79 L HN 0.704 nan 8.230 nan 0.000 0.428 80 Y N 4.505 125.061 120.300 0.427 0.000 2.562 80 Y HA 0.740 5.296 4.550 0.009 0.000 0.343 80 Y C -0.851 175.243 175.900 0.323 0.000 1.025 80 Y CA -0.995 57.315 58.100 0.349 0.000 1.082 80 Y CB 2.071 40.632 38.460 0.167 0.000 1.264 80 Y HN 0.557 nan 8.280 nan 0.000 0.478 81 L N 2.138 123.413 121.223 0.087 0.000 2.470 81 L HA 0.458 4.804 4.340 0.010 0.000 0.268 81 L C -1.581 175.176 176.870 -0.187 0.000 0.964 81 L CA -0.508 54.157 54.840 -0.291 0.000 0.839 81 L CB 2.112 43.409 42.059 -1.270 0.000 1.276 81 L HN 0.660 nan 8.230 nan 0.000 0.403 82 Q N 5.345 125.106 119.800 -0.064 0.000 2.307 82 Q HA 0.642 4.988 4.340 0.010 0.000 0.262 82 Q C -1.215 174.738 176.000 -0.077 0.000 0.961 82 Q CA -0.523 55.235 55.803 -0.075 0.000 0.882 82 Q CB 2.447 31.160 28.738 -0.043 0.000 1.264 82 Q HN 0.624 nan 8.270 nan 0.000 0.446 83 I N 1.308 121.795 120.570 -0.138 0.000 2.378 83 I HA 0.348 4.524 4.170 0.010 0.000 0.291 83 I C -0.137 175.864 176.117 -0.194 0.000 0.992 83 I CA -0.389 60.789 61.300 -0.204 0.000 1.154 83 I CB 1.851 39.741 38.000 -0.182 0.000 1.315 83 I HN 0.419 nan 8.210 nan 0.000 0.448 84 S N 4.751 120.311 115.700 -0.234 0.000 2.638 84 S HA 0.420 4.895 4.470 0.010 0.000 0.298 84 S C -0.421 174.075 174.600 -0.174 0.000 1.111 84 S CA -0.862 57.234 58.200 -0.173 0.000 1.027 84 S CB 1.271 64.379 63.200 -0.154 0.000 1.064 84 S HN 0.538 nan 8.310 nan 0.000 0.525 85 K N 0.373 120.700 120.400 -0.121 0.000 3.730 85 K HA -0.124 4.201 4.320 0.010 0.000 0.276 85 K C -0.659 175.881 176.600 -0.100 0.000 0.904 85 K CA 0.152 56.380 56.287 -0.099 0.000 0.741 85 K CB -2.650 29.791 32.500 -0.098 0.000 1.542 85 K HN 0.438 nan 8.250 nan 0.000 0.446 86 V N 1.815 121.679 119.914 -0.083 0.000 2.572 86 V HA 0.151 4.277 4.120 0.010 0.000 0.291 86 V C 1.403 177.479 176.094 -0.031 0.000 1.039 86 V CA -0.048 62.214 62.300 -0.063 0.000 1.055 86 V CB 0.527 32.321 31.823 -0.047 0.000 0.969 86 V HN 0.563 nan 8.190 nan 0.000 0.482 87 R N 2.841 123.331 120.500 -0.016 0.000 2.943 87 R HA 0.537 4.883 4.340 0.010 0.000 0.246 87 R C 1.302 177.621 176.300 0.031 0.000 1.201 87 R CA -0.068 56.034 56.100 0.003 0.000 1.056 87 R CB 1.038 31.336 30.300 -0.004 0.000 1.243 87 R HN 0.545 nan 8.270 nan 0.000 0.498 88 S N -0.418 115.303 115.700 0.036 0.000 2.442 88 S HA -0.134 4.342 4.470 0.010 0.000 0.236 88 S C 1.034 175.673 174.600 0.065 0.000 1.007 88 S CA 1.280 59.513 58.200 0.054 0.000 0.965 88 S CB -0.259 62.969 63.200 0.047 0.000 0.773 88 S HN 0.704 nan 8.310 nan 0.000 0.504 89 E N 1.623 121.858 120.200 0.058 0.000 2.268 89 E HA -0.026 4.330 4.350 0.010 0.000 0.195 89 E C 1.121 177.778 176.600 0.095 0.000 0.995 89 E CA 1.071 57.511 56.400 0.067 0.000 0.836 89 E CB -0.178 29.558 29.700 0.059 0.000 0.763 89 E HN 0.617 nan 8.360 nan 0.000 0.491 90 D N -0.071 120.395 120.400 0.110 0.000 2.349 90 D HA -0.019 4.627 4.640 0.010 0.000 0.215 90 D C -0.084 176.348 176.300 0.220 0.000 1.016 90 D CA 0.407 54.519 54.000 0.185 0.000 0.870 90 D CB 0.035 40.926 40.800 0.151 0.000 0.917 90 D HN 0.005 nan 8.370 nan 0.000 0.524 91 T N 1.717 116.359 114.554 0.148 0.000 2.754 91 T HA 0.440 4.796 4.350 0.010 0.000 0.282 91 T C 0.228 175.001 174.700 0.122 0.000 0.923 91 T CA -0.040 62.146 62.100 0.144 0.000 1.164 91 T CB 0.497 69.434 68.868 0.115 0.000 0.873 91 T HN 0.123 nan 8.240 nan 0.000 0.537 92 A N 3.399 126.311 122.820 0.154 0.000 2.536 92 A HA 0.727 5.053 4.320 0.010 0.000 0.293 92 A C -1.797 175.819 177.584 0.053 0.000 1.119 92 A CA -0.914 51.137 52.037 0.024 0.000 0.654 92 A CB 0.951 19.847 19.000 -0.174 0.000 1.291 92 A HN 0.640 nan 8.150 nan 0.000 0.439 93 L N 0.633 121.812 121.223 -0.074 0.000 2.272 93 L HA 0.710 5.056 4.340 0.010 0.000 0.289 93 L C -1.648 175.089 176.870 -0.222 0.000 1.032 93 L CA -0.160 54.626 54.840 -0.090 0.000 0.810 93 L CB 0.317 42.285 42.059 -0.151 0.000 1.205 93 L HN 0.539 nan 8.230 nan 0.000 0.422 94 Y N 4.863 125.083 120.300 -0.133 0.000 2.328 94 Y HA 0.496 5.052 4.550 0.009 0.000 0.337 94 Y C -0.886 175.048 175.900 0.057 0.000 1.008 94 Y CA -0.154 57.971 58.100 0.041 0.000 1.129 94 Y CB 1.211 39.745 38.460 0.124 0.000 1.185 94 Y HN 0.466 nan 8.280 nan 0.000 0.476 95 Y N 2.144 122.739 120.300 0.491 0.000 2.364 95 Y HA 0.443 4.999 4.550 0.009 0.000 0.340 95 Y C 0.167 176.200 175.900 0.221 0.000 0.975 95 Y CA -1.586 56.748 58.100 0.391 0.000 1.089 95 Y CB 1.137 39.883 38.460 0.475 0.000 1.192 95 Y HN 0.700 nan 8.280 nan 0.000 0.454 96 c N 1.208 119.830 118.600 0.038 0.000 2.405 96 c HA 0.982 5.558 4.570 0.010 0.000 0.365 96 c C 0.149 174.114 174.090 -0.209 0.000 1.233 96 c CA -0.647 55.384 56.329 -0.497 0.000 2.230 96 c CB -0.204 41.789 42.510 -0.861 0.000 2.443 96 c HN 0.993 nan 8.230 nan 0.000 0.556 97 A N 3.534 126.192 122.820 -0.271 0.000 2.449 97 A HA 0.772 5.098 4.320 0.010 0.000 0.302 97 A C -0.416 177.092 177.584 -0.125 0.000 1.048 97 A CA -0.670 51.207 52.037 -0.267 0.000 0.708 97 A CB 1.010 19.689 19.000 -0.534 0.000 1.274 97 A HN 1.050 nan 8.150 nan 0.000 0.410 98 R N 2.889 123.317 120.500 -0.120 0.000 2.298 98 R HA 0.483 4.829 4.340 0.010 0.000 0.310 98 R C -1.273 175.056 176.300 0.047 0.000 1.068 98 R CA -0.254 55.803 56.100 -0.072 0.000 0.957 98 R CB 0.195 30.306 30.300 -0.315 0.000 1.003 98 R HN 0.708 nan 8.270 nan 0.000 0.454 99 L N 5.291 126.646 121.223 0.220 0.000 2.307 99 L HA 0.441 4.787 4.340 0.010 0.000 0.282 99 L C -0.619 176.586 176.870 0.559 0.000 1.051 99 L CA -0.494 54.527 54.840 0.302 0.000 0.804 99 L CB 0.904 43.110 42.059 0.245 0.000 1.197 99 L HN 0.678 nan 8.230 nan 0.000 0.431 100 Y N 2.389 122.685 120.300 -0.006 0.000 3.036 100 Y HA 0.571 5.127 4.550 0.010 0.000 0.302 100 Y C -1.099 174.001 175.900 -1.333 0.000 1.671 100 Y CA -1.049 56.727 58.100 -0.541 0.000 1.082 100 Y CB 1.725 39.984 38.460 -0.336 0.000 1.632 100 Y HN 0.459 nan 8.280 nan 0.000 0.454 101 Y N -1.830 117.414 120.300 -1.760 0.000 2.750 101 Y HA 0.697 5.253 4.550 0.010 0.000 0.335 101 Y C -0.225 175.252 175.900 -0.705 0.000 1.252 101 Y CA -0.611 56.595 58.100 -1.490 0.000 1.064 101 Y CB 0.921 38.366 38.460 -1.691 0.000 1.321 101 Y HN 0.612 nan 8.280 nan 0.000 0.451 102 G N -0.301 108.359 108.800 -0.234 0.000 2.478 102 G HA2 0.052 4.018 3.960 0.010 0.000 0.211 102 G HA3 0.052 4.018 3.960 0.010 0.000 0.211 102 G C 0.032 174.904 174.900 -0.047 0.000 1.726 102 G CA -0.046 44.961 45.100 -0.156 0.000 0.725 102 G HN 0.582 nan 8.290 nan 0.000 0.654 103 Y N 1.343 121.660 120.300 0.028 0.000 2.571 103 Y HA 0.266 4.822 4.550 0.009 0.000 0.294 103 Y C 2.264 178.086 175.900 -0.131 0.000 1.141 103 Y CA 0.419 58.520 58.100 0.000 0.000 1.308 103 Y CB 0.230 38.738 38.460 0.080 0.000 1.002 103 Y HN 0.506 nan 8.280 nan 0.000 0.551 104 G N -2.242 106.522 108.800 -0.060 0.000 2.260 104 G HA2 -0.229 3.737 3.960 0.010 0.000 0.179 104 G HA3 -0.229 3.737 3.960 0.010 0.000 0.179 104 G C -0.313 174.284 174.900 -0.504 0.000 1.002 104 G CA -0.658 44.154 45.100 -0.480 0.000 0.677 104 G HN 0.258 nan 8.290 nan 0.000 0.486 105 Y N 0.575 120.821 120.300 -0.089 0.000 2.504 105 Y HA 0.516 5.072 4.550 0.010 0.000 0.351 105 Y C 0.689 176.559 175.900 -0.049 0.000 0.988 105 Y CA -1.065 57.026 58.100 -0.016 0.000 1.239 105 Y CB 0.240 38.722 38.460 0.036 0.000 1.128 105 Y HN 0.208 nan 8.280 nan 0.000 0.525 106 W N 4.479 125.688 121.300 -0.151 0.000 2.158 106 W HA 0.213 4.881 4.660 0.013 0.000 0.339 106 W C -0.166 176.222 176.519 -0.217 0.000 1.294 106 W CA -0.253 56.905 57.345 -0.311 0.000 1.231 106 W CB 0.132 29.309 29.460 -0.471 0.000 1.143 106 W HN 0.464 nan 8.180 nan 0.000 0.571 107 Y N -0.477 119.842 120.300 0.032 0.000 2.773 107 Y HA 0.728 5.284 4.550 0.011 0.000 0.323 107 Y C -1.209 174.582 175.900 -0.181 0.000 1.183 107 Y CA -3.442 54.648 58.100 -0.017 0.000 1.144 107 Y CB 0.287 38.801 38.460 0.090 0.000 1.340 107 Y HN 0.192 nan 8.280 nan 0.000 0.531 108 F N 1.645 121.852 119.950 0.428 0.000 2.303 108 F HA 0.287 4.820 4.527 0.009 0.000 0.368 108 F C 0.904 176.812 175.800 0.179 0.000 1.105 108 F CA -0.560 57.510 58.000 0.117 0.000 1.153 108 F CB 0.656 39.521 39.000 -0.224 0.000 1.362 108 F HN 0.681 nan 8.300 nan 0.000 0.511 109 D N 1.954 122.573 120.400 0.364 0.000 2.106 109 D HA -0.100 4.546 4.640 0.010 0.000 0.194 109 D C 0.071 176.445 176.300 0.123 0.000 0.988 109 D CA 1.613 55.796 54.000 0.305 0.000 0.845 109 D CB 0.370 41.331 40.800 0.268 0.000 0.990 109 D HN 0.109 nan 8.370 nan 0.000 0.448 110 V N -0.179 119.732 119.914 -0.003 0.000 2.735 110 V HA 0.422 4.548 4.120 0.010 0.000 0.310 110 V C -0.990 175.116 176.094 0.019 0.000 1.061 110 V CA -0.900 61.426 62.300 0.044 0.000 0.913 110 V CB 1.754 33.516 31.823 -0.101 0.000 1.005 110 V HN 0.187 nan 8.190 nan 0.000 0.428 111 W N 1.387 122.675 121.300 -0.020 0.000 2.647 111 W HA 0.769 5.436 4.660 0.011 0.000 0.353 111 W C 0.720 177.265 176.519 0.043 0.000 1.080 111 W CA -0.485 56.857 57.345 -0.004 0.000 1.208 111 W CB 1.167 30.556 29.460 -0.119 0.000 1.396 111 W HN 0.791 nan 8.180 nan 0.000 0.573 112 G N 0.076 109.089 108.800 0.355 0.000 2.580 112 G HA2 0.446 4.412 3.960 0.010 0.000 0.278 112 G HA3 0.446 4.412 3.960 0.010 0.000 0.278 112 G C 0.648 175.789 174.900 0.402 0.000 1.212 112 G CA -0.099 45.183 45.100 0.304 0.000 0.939 112 G HN 0.684 nan 8.290 nan 0.000 0.513 113 A N -1.076 121.913 122.820 0.282 0.000 1.929 113 A HA 0.512 4.838 4.320 0.010 0.000 0.216 113 A C 1.489 179.241 177.584 0.280 0.000 1.176 113 A CA 1.788 53.980 52.037 0.259 0.000 0.628 113 A CB -0.793 18.294 19.000 0.145 0.000 0.816 113 A HN 2.537 nan 8.150 nan 0.000 0.444 114 G N -2.102 106.799 108.800 0.169 0.000 2.640 114 G HA2 0.380 4.346 3.960 0.010 0.000 0.686 114 G HA3 0.380 4.346 3.960 0.010 0.000 0.686 114 G C -0.446 174.450 174.900 -0.006 0.000 1.229 114 G CA -0.347 44.700 45.100 -0.089 0.000 0.796 114 G HN 1.266 nan 8.290 nan 0.000 0.654 115 T N -0.894 113.676 114.554 0.028 0.000 2.841 115 T HA 0.772 5.128 4.350 0.010 0.000 0.283 115 T C 0.063 174.805 174.700 0.069 0.000 1.000 115 T CA -0.266 61.865 62.100 0.053 0.000 0.977 115 T CB 1.996 70.911 68.868 0.079 0.000 0.979 115 T HN 0.991 nan 8.240 nan 0.000 0.446 116 T N 2.180 116.758 114.554 0.040 0.000 2.806 116 T HA 0.547 4.903 4.350 0.010 0.000 0.290 116 T C -0.077 174.664 174.700 0.069 0.000 0.966 116 T CA -0.672 61.463 62.100 0.058 0.000 1.060 116 T CB 1.052 69.927 68.868 0.011 0.000 0.927 116 T HN 0.593 nan 8.240 nan 0.000 0.485 117 V N 3.899 123.893 119.914 0.134 0.000 2.417 117 V HA 0.472 4.598 4.120 0.010 0.000 0.291 117 V C 0.144 176.300 176.094 0.103 0.000 1.024 117 V CA -0.752 61.603 62.300 0.091 0.000 0.861 117 V CB 1.764 33.632 31.823 0.074 0.000 0.985 117 V HN 1.049 nan 8.190 nan 0.000 0.436 118 T N 4.096 118.691 114.554 0.068 0.000 2.779 118 T HA 0.571 4.927 4.350 0.010 0.000 0.280 118 T C -0.383 174.381 174.700 0.107 0.000 0.987 118 T CA -0.505 61.650 62.100 0.090 0.000 0.966 118 T CB 1.669 70.572 68.868 0.058 0.000 0.933 118 T HN 0.313 nan 8.240 nan 0.000 0.442 119 V N 2.840 122.826 119.914 0.120 0.000 2.293 119 V HA 0.697 4.823 4.120 0.010 0.000 0.275 119 V C -0.016 176.151 176.094 0.121 0.000 1.021 119 V CA -0.466 61.895 62.300 0.101 0.000 0.815 119 V CB 0.781 32.647 31.823 0.072 0.000 1.025 119 V HN 0.949 nan 8.190 nan 0.000 0.448 120 S N 2.248 118.033 115.700 0.141 0.000 2.543 120 S HA 0.359 4.835 4.470 0.010 0.000 0.271 120 S C 0.820 175.461 174.600 0.069 0.000 1.148 120 S CA 0.117 58.397 58.200 0.133 0.000 0.914 120 S CB 2.145 65.527 63.200 0.304 0.000 1.096 120 S HN 0.875 nan 8.310 nan 0.000 0.471 121 S N 2.715 118.412 115.700 -0.005 0.000 2.562 121 S HA 0.324 4.800 4.470 0.010 0.000 0.221 121 S C 0.934 175.478 174.600 -0.093 0.000 0.975 121 S CA 0.255 58.435 58.200 -0.032 0.000 0.918 121 S CB -0.305 62.873 63.200 -0.037 0.000 0.772 121 S HN 1.090 nan 8.310 nan 0.000 0.531 122 A N 2.457 125.152 122.820 -0.210 0.000 2.520 122 A HA 0.336 4.662 4.320 0.010 0.000 0.235 122 A C 0.462 177.881 177.584 -0.276 0.000 1.065 122 A CA -0.077 51.700 52.037 -0.433 0.000 0.764 122 A CB 0.212 18.571 19.000 -1.068 0.000 1.002 122 A HN 0.359 nan 8.150 nan 0.000 0.502 123 K N 1.457 121.738 120.400 -0.197 0.000 2.118 123 K HA 0.322 4.648 4.320 0.010 0.000 0.267 123 K C 0.024 176.707 176.600 0.138 0.000 0.991 123 K CA -0.272 56.013 56.287 -0.004 0.000 0.916 123 K CB 1.013 33.510 32.500 -0.006 0.000 1.041 123 K HN 0.722 nan 8.250 nan 0.000 0.455 124 T N 2.152 116.845 114.554 0.232 0.000 2.928 124 T HA 0.106 4.462 4.350 0.010 0.000 0.305 124 T C -0.004 174.839 174.700 0.237 0.000 1.035 124 T CA 0.372 62.659 62.100 0.311 0.000 1.145 124 T CB 0.221 69.227 68.868 0.231 0.000 0.963 124 T HN 0.428 nan 8.240 nan 0.000 0.545 125 T N 5.246 119.971 114.554 0.285 0.000 2.993 125 T HA 0.465 4.821 4.350 0.010 0.000 0.312 125 T C -2.743 172.030 174.700 0.121 0.000 1.115 125 T CA -1.226 60.980 62.100 0.176 0.000 1.027 125 T CB 2.035 70.990 68.868 0.145 0.000 1.116 125 T HN 0.229 nan 8.240 nan 0.000 0.464 126 P HA 0.360 nan 4.420 nan 0.000 0.274 126 P C -2.634 174.619 177.300 -0.078 0.000 1.237 126 P CA -1.595 61.496 63.100 -0.015 0.000 0.793 126 P CB -0.201 31.515 31.700 0.027 0.000 0.977 127 P HA 0.213 nan 4.420 nan 0.000 0.284 127 P C -0.819 176.403 177.300 -0.130 0.000 1.258 127 P CA -0.345 62.687 63.100 -0.114 0.000 0.824 127 P CB 0.941 32.464 31.700 -0.296 0.000 1.038 128 S N 0.526 116.133 115.700 -0.156 0.000 2.451 128 S HA 0.426 4.902 4.470 0.010 0.000 0.301 128 S C -0.327 173.892 174.600 -0.636 0.000 1.116 128 S CA -0.543 57.438 58.200 -0.365 0.000 1.093 128 S CB 0.550 63.561 63.200 -0.316 0.000 1.017 128 S HN 0.179 nan 8.310 nan 0.000 0.482 129 V N 5.310 124.837 119.914 -0.644 0.000 2.350 129 V HA 0.430 4.556 4.120 0.010 0.000 0.285 129 V C -1.471 174.378 176.094 -0.408 0.000 1.014 129 V CA -0.666 61.361 62.300 -0.455 0.000 0.831 129 V CB 0.321 31.999 31.823 -0.242 0.000 1.000 129 V HN 0.771 nan 8.190 nan 0.000 0.433 130 Y N 6.248 126.559 120.300 0.018 0.000 2.364 130 Y HA 0.593 5.149 4.550 0.010 0.000 0.340 130 Y C -2.124 173.802 175.900 0.042 0.000 0.975 130 Y CA -3.408 54.710 58.100 0.030 0.000 1.089 130 Y CB 1.688 40.169 38.460 0.035 0.000 1.192 130 Y HN 0.406 nan 8.280 nan 0.000 0.454 131 P HA 0.228 nan 4.420 nan 0.000 0.274 131 P C -0.766 176.623 177.300 0.149 0.000 1.246 131 P CA -0.188 63.007 63.100 0.159 0.000 0.795 131 P CB 1.468 33.256 31.700 0.146 0.000 1.006 132 L N 0.696 121.995 121.223 0.127 0.000 2.470 132 L HA 0.475 4.821 4.340 0.010 0.000 0.253 132 L C 0.287 177.175 176.870 0.029 0.000 1.163 132 L CA -0.710 54.182 54.840 0.086 0.000 0.932 132 L CB 1.007 43.121 42.059 0.092 0.000 1.213 132 L HN 0.335 nan 8.230 nan 0.000 0.485 133 A N 2.646 125.500 122.820 0.057 0.000 2.327 133 A HA 0.824 5.150 4.320 0.010 0.000 0.283 133 A C -2.338 175.299 177.584 0.089 0.000 1.127 133 A CA -1.162 50.915 52.037 0.067 0.000 0.810 133 A CB 0.117 19.252 19.000 0.226 0.000 1.066 133 A HN 0.325 nan 8.150 nan 0.000 0.492 134 P HA 0.366 nan 4.420 nan 0.000 0.275 134 P C 0.516 177.904 177.300 0.147 0.000 1.227 134 P CA 0.066 63.235 63.100 0.114 0.000 0.781 134 P CB 0.906 32.684 31.700 0.130 0.000 0.906 135 G N 0.516 109.372 108.800 0.095 0.000 2.621 135 G HA2 0.143 4.109 3.960 0.010 0.000 0.271 135 G HA3 0.143 4.109 3.960 0.010 0.000 0.271 135 G C 0.820 175.764 174.900 0.073 0.000 1.236 135 G CA -0.468 44.679 45.100 0.079 0.000 0.958 135 G HN 0.404 nan 8.290 nan 0.000 0.512 136 S N -0.116 115.615 115.700 0.053 0.000 2.515 136 S HA 0.011 4.487 4.470 0.010 0.000 0.231 136 S C 2.414 177.034 174.600 0.032 0.000 0.987 136 S CA 0.727 58.950 58.200 0.039 0.000 0.936 136 S CB 0.040 63.256 63.200 0.026 0.000 0.766 136 S HN 0.762 nan 8.310 nan 0.000 0.528 137 A N 1.105 123.944 122.820 0.033 0.000 2.066 137 A HA 0.497 4.823 4.320 0.010 0.000 0.218 137 A C 1.147 178.747 177.584 0.028 0.000 1.157 137 A CA 0.735 52.787 52.037 0.026 0.000 0.670 137 A CB -0.288 18.725 19.000 0.022 0.000 0.804 137 A HN 0.478 nan 8.150 nan 0.000 0.453 138 A N -0.453 122.389 122.820 0.038 0.000 2.306 138 A HA 0.703 5.029 4.320 0.010 0.000 0.314 138 A C 0.159 177.769 177.584 0.043 0.000 1.164 138 A CA 0.119 52.179 52.037 0.040 0.000 0.822 138 A CB 0.549 19.577 19.000 0.048 0.000 1.130 138 A HN 1.124 nan 8.150 nan 0.000 0.496 139 A N 1.261 124.102 122.820 0.035 0.000 2.317 139 A HA 0.709 5.035 4.320 0.010 0.000 0.327 139 A C 0.365 177.972 177.584 0.039 0.000 1.178 139 A CA 0.015 52.072 52.037 0.034 0.000 0.817 139 A CB 0.658 19.672 19.000 0.023 0.000 1.189 139 A HN 2.061 nan 8.150 nan 0.000 0.489 140 A N 1.779 124.626 122.820 0.045 0.000 2.409 140 A HA 0.610 4.936 4.320 0.010 0.000 0.267 140 A C 0.852 178.458 177.584 0.036 0.000 1.127 140 A CA 0.369 52.438 52.037 0.052 0.000 0.795 140 A CB -0.107 18.933 19.000 0.068 0.000 1.061 140 A HN 1.809 nan 8.150 nan 0.000 0.502 141 A N 2.258 125.097 122.820 0.033 0.000 3.699 141 A HA 0.514 4.840 4.320 0.010 0.000 0.167 141 A C 1.885 179.483 177.584 0.024 0.000 1.780 141 A CA 0.780 52.831 52.037 0.024 0.000 1.483 141 A CB -0.839 18.173 19.000 0.019 0.000 1.720 141 A HN 0.781 nan 8.150 nan 0.000 0.671 142 S N -0.583 115.128 115.700 0.019 0.000 2.348 142 S HA 0.031 4.507 4.470 0.010 0.000 0.221 142 S C 0.833 175.445 174.600 0.020 0.000 1.033 142 S CA 1.085 59.295 58.200 0.017 0.000 1.010 142 S CB -0.284 62.923 63.200 0.011 0.000 0.891 142 S HN 0.488 nan 8.310 nan 0.000 0.442 143 M N 0.580 120.191 119.600 0.018 0.000 2.705 143 M HA 0.562 5.048 4.480 0.010 0.000 0.311 143 M C -0.724 175.589 176.300 0.023 0.000 1.214 143 M CA -0.621 54.688 55.300 0.014 0.000 0.920 143 M CB 1.672 34.272 32.600 -0.001 0.000 1.687 143 M HN 0.023 nan 8.290 nan 0.000 0.481 144 V N 1.125 121.049 119.914 0.017 0.000 2.483 144 V HA 0.474 4.600 4.120 0.010 0.000 0.297 144 V C -0.761 175.285 176.094 -0.079 0.000 1.027 144 V CA -0.171 62.138 62.300 0.015 0.000 0.855 144 V CB 2.009 33.906 31.823 0.123 0.000 0.995 144 V HN 0.925 nan 8.190 nan 0.000 0.424 145 T N 8.719 123.221 114.554 -0.087 0.000 2.728 145 T HA 0.536 4.892 4.350 0.010 0.000 0.296 145 T C 0.034 174.605 174.700 -0.216 0.000 0.940 145 T CA 0.031 62.051 62.100 -0.135 0.000 1.013 145 T CB 0.322 69.153 68.868 -0.061 0.000 0.912 145 T HN 0.516 nan 8.240 nan 0.000 0.484 146 L N 2.124 123.143 121.223 -0.340 0.000 2.491 146 L HA 0.983 5.328 4.340 0.010 0.000 0.264 146 L C 0.879 177.621 176.870 -0.213 0.000 1.053 146 L CA -1.053 53.553 54.840 -0.389 0.000 0.858 146 L CB 1.199 42.876 42.059 -0.638 0.000 1.519 146 L HN 0.777 nan 8.230 nan 0.000 0.508 147 G N -1.012 107.771 108.800 -0.027 0.000 2.328 147 G HA2 0.448 4.414 3.960 0.010 0.000 0.295 147 G HA3 0.448 4.414 3.960 0.010 0.000 0.295 147 G C -1.876 173.275 174.900 0.418 0.000 1.413 147 G CA -0.295 44.977 45.100 0.287 0.000 0.817 147 G HN 0.918 nan 8.290 nan 0.000 0.546 148 c N -0.795 118.041 118.600 0.393 0.000 2.686 148 c HA 0.834 5.410 4.570 0.010 0.000 0.318 148 c C -0.658 173.521 174.090 0.148 0.000 1.160 148 c CA -1.139 55.304 56.329 0.190 0.000 1.396 148 c CB 0.592 43.124 42.510 0.036 0.000 1.924 148 c HN 1.202 nan 8.230 nan 0.000 0.471 149 L N 3.565 124.874 121.223 0.143 0.000 2.275 149 L HA 0.775 5.121 4.340 0.010 0.000 0.288 149 L C -0.446 176.467 176.870 0.071 0.000 1.046 149 L CA -0.065 54.862 54.840 0.146 0.000 0.805 149 L CB 1.430 43.612 42.059 0.205 0.000 1.193 149 L HN 0.725 nan 8.230 nan 0.000 0.426 150 V N 5.921 125.878 119.914 0.072 0.000 2.304 150 V HA 0.451 4.577 4.120 0.010 0.000 0.278 150 V C -0.200 175.993 176.094 0.165 0.000 1.018 150 V CA -0.641 61.671 62.300 0.021 0.000 0.814 150 V CB 0.664 32.466 31.823 -0.035 0.000 1.021 150 V HN 0.862 nan 8.190 nan 0.000 0.440 151 K N 2.417 122.886 120.400 0.114 0.000 2.328 151 K HA 0.842 5.168 4.320 0.010 0.000 0.246 151 K C 0.405 177.103 176.600 0.163 0.000 0.955 151 K CA -0.225 56.171 56.287 0.181 0.000 0.817 151 K CB 2.172 34.780 32.500 0.180 0.000 1.208 151 K HN 0.905 nan 8.250 nan 0.000 0.432 152 G N 1.590 110.463 108.800 0.121 0.000 2.291 152 G HA2 -0.247 3.719 3.960 0.010 0.000 0.271 152 G HA3 -0.247 3.719 3.960 0.010 0.000 0.271 152 G C -0.828 174.138 174.900 0.110 0.000 1.099 152 G CA 0.705 45.850 45.100 0.075 0.000 0.919 152 G HN 0.813 nan 8.290 nan 0.000 0.496 153 Y N -2.166 118.162 120.300 0.047 0.000 2.602 153 Y HA 0.891 5.447 4.550 0.010 0.000 0.342 153 Y C -0.668 175.389 175.900 0.261 0.000 1.029 153 Y CA -3.025 55.069 58.100 -0.010 0.000 1.080 153 Y CB 1.607 39.877 38.460 -0.318 0.000 1.284 153 Y HN 0.413 nan 8.280 nan 0.000 0.485 154 F N 3.020 123.097 119.950 0.211 0.000 2.635 154 F HA 0.662 5.194 4.527 0.009 0.000 0.314 154 F C -2.944 173.113 175.800 0.428 0.000 1.119 154 F CA -2.008 56.176 58.000 0.306 0.000 1.000 154 F CB 2.489 41.576 39.000 0.144 0.000 1.278 154 F HN 0.451 nan 8.300 nan 0.000 0.446 155 P HA 0.267 nan 4.420 nan 0.000 0.325 155 P C -1.026 176.253 177.300 -0.036 0.000 1.298 155 P CA -0.316 62.441 63.100 -0.570 0.000 0.771 155 P CB 1.027 32.217 31.700 -0.851 0.000 1.389 156 E N 0.197 120.211 120.200 -0.311 0.000 2.404 156 E HA 0.192 4.548 4.350 0.010 0.000 0.261 156 E C -1.729 174.798 176.600 -0.121 0.000 1.074 156 E CA -0.658 55.611 56.400 -0.218 0.000 0.917 156 E CB -0.401 29.057 29.700 -0.405 0.000 0.965 156 E HN 0.412 nan 8.360 nan 0.000 0.433 157 P HA 0.317 nan 4.420 nan 0.000 0.288 157 P C -0.853 176.415 177.300 -0.053 0.000 1.300 157 P CA -0.646 62.415 63.100 -0.065 0.000 0.910 157 P CB 1.209 32.862 31.700 -0.078 0.000 1.256 158 V N -3.035 116.817 119.914 -0.104 0.000 2.919 158 V HA 0.898 5.024 4.120 0.010 0.000 0.316 158 V C -0.231 175.786 176.094 -0.130 0.000 1.077 158 V CA -0.750 61.444 62.300 -0.178 0.000 0.977 158 V CB 1.224 32.801 31.823 -0.409 0.000 1.039 158 V HN 0.774 nan 8.190 nan 0.000 0.441 159 T N -0.320 114.156 114.554 -0.130 0.000 2.815 159 T HA 0.732 5.088 4.350 0.010 0.000 0.289 159 T C -0.708 173.911 174.700 -0.136 0.000 1.000 159 T CA -0.579 61.456 62.100 -0.108 0.000 0.958 159 T CB 1.017 69.832 68.868 -0.088 0.000 0.944 159 T HN 0.817 nan 8.240 nan 0.000 0.442 160 V N 4.261 124.094 119.914 -0.135 0.000 2.398 160 V HA 0.751 4.877 4.120 0.010 0.000 0.286 160 V C 0.664 176.635 176.094 -0.206 0.000 1.026 160 V CA -0.620 61.553 62.300 -0.211 0.000 0.868 160 V CB 1.095 32.795 31.823 -0.204 0.000 0.982 160 V HN 1.199 nan 8.190 nan 0.000 0.443 161 T N 0.463 114.850 114.554 -0.278 0.000 2.916 161 T HA 0.703 5.059 4.350 0.010 0.000 0.292 161 T C -1.315 173.190 174.700 -0.325 0.000 1.055 161 T CA -0.731 61.257 62.100 -0.187 0.000 1.009 161 T CB 1.707 70.529 68.868 -0.077 0.000 1.118 161 T HN 0.454 nan 8.240 nan 0.000 0.497 162 W N 1.211 122.492 121.300 -0.031 0.000 2.529 162 W HA 0.535 5.201 4.660 0.010 0.000 0.321 162 W C 0.205 176.712 176.519 -0.019 0.000 1.047 162 W CA -0.475 56.854 57.345 -0.027 0.000 1.216 162 W CB 0.858 30.297 29.460 -0.035 0.000 1.357 162 W HN 0.779 nan 8.180 nan 0.000 0.489 163 N N 2.355 121.181 118.700 0.210 0.000 2.705 163 N HA -0.238 4.508 4.740 0.010 0.000 0.255 163 N C 0.080 175.632 175.510 0.071 0.000 1.008 163 N CA 1.655 54.780 53.050 0.126 0.000 0.742 163 N CB -1.522 37.045 38.487 0.134 0.000 0.906 163 N HN 0.597 nan 8.380 nan 0.000 0.541 164 S N -2.440 113.279 115.700 0.032 0.000 3.581 164 S HA -0.180 4.296 4.470 0.010 0.000 0.354 164 S C 1.413 176.024 174.600 0.018 0.000 1.059 164 S CA 1.925 60.130 58.200 0.008 0.000 1.060 164 S CB -1.535 61.669 63.200 0.007 0.000 0.908 164 S HN 1.469 nan 8.310 nan 0.000 0.475 165 G N -0.375 108.447 108.800 0.037 0.000 2.241 165 G HA2 -0.373 3.593 3.960 0.010 0.000 0.244 165 G HA3 -0.373 3.593 3.960 0.010 0.000 0.244 165 G C 1.122 176.049 174.900 0.046 0.000 0.998 165 G CA 1.101 46.224 45.100 0.039 0.000 0.621 165 G HN 1.659 nan 8.290 nan 0.000 0.519 166 S N -0.282 115.448 115.700 0.049 0.000 2.356 166 S HA 0.139 4.614 4.470 0.010 0.000 0.223 166 S C 1.484 176.111 174.600 0.045 0.000 1.032 166 S CA 1.464 59.688 58.200 0.041 0.000 1.005 166 S CB -0.107 63.117 63.200 0.040 0.000 0.867 166 S HN 1.161 nan 8.310 nan 0.000 0.449 167 L N 2.133 123.399 121.223 0.072 0.000 2.391 167 L HA 0.576 4.922 4.340 0.010 0.000 0.249 167 L C 1.034 177.937 176.870 0.054 0.000 1.308 167 L CA -0.219 54.654 54.840 0.057 0.000 1.209 167 L CB -0.487 41.615 42.059 0.072 0.000 1.401 167 L HN 0.363 nan 8.230 nan 0.000 0.416 168 A N 2.835 125.669 122.820 0.024 0.000 2.275 168 A HA 0.646 4.972 4.320 0.010 0.000 0.212 168 A C 1.039 178.604 177.584 -0.032 0.000 1.201 168 A CA 0.440 52.484 52.037 0.013 0.000 0.843 168 A CB -0.140 18.864 19.000 0.007 0.000 0.873 168 A HN 0.614 nan 8.150 nan 0.000 0.492 169 A N -1.028 121.760 122.820 -0.052 0.000 2.304 169 A HA 0.558 4.883 4.320 0.010 0.000 0.323 169 A C 1.053 178.563 177.584 -0.124 0.000 1.195 169 A CA 0.064 52.053 52.037 -0.080 0.000 0.826 169 A CB -0.007 18.959 19.000 -0.057 0.000 1.184 169 A HN 1.761 nan 8.150 nan 0.000 0.496 170 G N 0.920 109.625 108.800 -0.158 0.000 2.212 170 G HA2 -0.053 3.913 3.960 0.010 0.000 0.255 170 G HA3 -0.053 3.913 3.960 0.010 0.000 0.255 170 G C -0.181 174.562 174.900 -0.263 0.000 1.062 170 G CA 0.167 45.151 45.100 -0.193 0.000 0.815 170 G HN 1.391 nan 8.290 nan 0.000 0.497 171 V N 0.696 120.428 119.914 -0.303 0.000 2.417 171 V HA 0.601 4.727 4.120 0.010 0.000 0.291 171 V C 0.046 175.919 176.094 -0.368 0.000 1.024 171 V CA -0.868 61.282 62.300 -0.251 0.000 0.861 171 V CB 1.565 33.346 31.823 -0.070 0.000 0.985 171 V HN 0.447 nan 8.190 nan 0.000 0.436 172 H N 1.544 120.537 119.070 -0.129 0.000 2.469 172 H HA 0.666 5.228 4.556 0.010 0.000 0.342 172 H C -0.240 174.920 175.328 -0.279 0.000 1.115 172 H CA -0.330 55.545 56.048 -0.288 0.000 1.204 172 H CB 1.766 31.234 29.762 -0.490 0.000 1.492 172 H HN 0.597 nan 8.280 nan 0.000 0.499 173 T N 4.056 118.494 114.554 -0.193 0.000 2.809 173 T HA 0.309 4.665 4.350 0.010 0.000 0.284 173 T C -0.620 173.969 174.700 -0.185 0.000 0.992 173 T CA -0.716 61.326 62.100 -0.097 0.000 0.957 173 T CB 0.207 69.086 68.868 0.018 0.000 0.942 173 T HN 0.248 nan 8.240 nan 0.000 0.439 174 F N 3.305 123.321 119.950 0.111 0.000 2.384 174 F HA 0.420 4.953 4.527 0.010 0.000 0.338 174 F C -1.724 174.123 175.800 0.078 0.000 1.103 174 F CA -2.499 55.553 58.000 0.087 0.000 1.157 174 F CB 0.031 39.077 39.000 0.077 0.000 1.167 174 F HN 0.311 nan 8.300 nan 0.000 0.529 175 P HA 0.038 nan 4.420 nan 0.000 0.264 175 P C -0.742 176.665 177.300 0.179 0.000 1.179 175 P CA -0.084 63.110 63.100 0.156 0.000 0.763 175 P CB 0.374 32.154 31.700 0.133 0.000 0.806 176 A N 2.819 125.727 122.820 0.146 0.000 2.407 176 A HA 0.451 4.777 4.320 0.010 0.000 0.248 176 A C 0.035 177.760 177.584 0.236 0.000 1.082 176 A CA -0.230 51.919 52.037 0.187 0.000 0.785 176 A CB -0.015 19.052 19.000 0.111 0.000 1.020 176 A HN 0.451 nan 8.150 nan 0.000 0.489 177 V N 1.069 121.129 119.914 0.243 0.000 2.487 177 V HA 0.662 4.788 4.120 0.010 0.000 0.298 177 V C -0.374 175.789 176.094 0.116 0.000 1.028 177 V CA -0.912 61.499 62.300 0.185 0.000 0.860 177 V CB 0.986 32.866 31.823 0.095 0.000 0.991 177 V HN 0.881 nan 8.190 nan 0.000 0.427 178 L N 3.775 124.986 121.223 -0.019 0.000 2.305 178 L HA 0.624 4.970 4.340 0.010 0.000 0.281 178 L C -0.105 176.650 176.870 -0.192 0.000 1.085 178 L CA 0.654 55.274 54.840 -0.367 0.000 0.813 178 L CB 1.054 42.782 42.059 -0.553 0.000 1.157 178 L HN 0.992 nan 8.230 nan 0.000 0.436 179 Q N 4.342 124.024 119.800 -0.197 0.000 2.284 179 Q HA 0.525 4.871 4.340 0.010 0.000 0.269 179 Q C -0.229 175.693 176.000 -0.130 0.000 1.026 179 Q CA -0.203 55.527 55.803 -0.123 0.000 0.831 179 Q CB 1.954 30.649 28.738 -0.072 0.000 1.322 179 Q HN 1.038 nan 8.270 nan 0.000 0.419 180 A N 2.771 125.522 122.820 -0.114 0.000 2.560 180 A HA -0.094 4.232 4.320 0.010 0.000 0.299 180 A C 0.844 178.334 177.584 -0.156 0.000 1.484 180 A CA 1.475 53.444 52.037 -0.113 0.000 0.749 180 A CB -2.158 16.794 19.000 -0.080 0.000 1.072 180 A HN 2.139 nan 8.150 nan 0.000 0.426 181 A N -2.910 119.781 122.820 -0.214 0.000 2.905 181 A HA -0.103 4.223 4.320 0.010 0.000 0.260 181 A C 0.206 177.598 177.584 -0.319 0.000 1.398 181 A CA 1.687 53.520 52.037 -0.340 0.000 0.840 181 A CB -2.048 16.737 19.000 -0.357 0.000 1.059 181 A HN 1.841 nan 8.150 nan 0.000 0.647 182 L N -2.189 118.902 121.223 -0.220 0.000 2.466 182 L HA 0.630 4.976 4.340 0.010 0.000 0.258 182 L C -0.402 176.313 176.870 -0.258 0.000 0.973 182 L CA -0.971 53.786 54.840 -0.137 0.000 0.826 182 L CB 1.900 43.911 42.059 -0.080 0.000 1.372 182 L HN 0.292 nan 8.230 nan 0.000 0.409 183 Y N 0.134 120.255 120.300 -0.299 0.000 2.387 183 Y HA 0.540 5.096 4.550 0.010 0.000 0.330 183 Y C 0.188 175.812 175.900 -0.461 0.000 1.133 183 Y CA -0.249 57.549 58.100 -0.503 0.000 1.152 183 Y CB 2.274 40.145 38.460 -0.981 0.000 1.215 183 Y HN 0.359 nan 8.280 nan 0.000 0.466 184 T N 4.941 119.511 114.554 0.026 0.000 2.921 184 T HA 0.605 4.961 4.350 0.010 0.000 0.297 184 T C -1.502 173.322 174.700 0.207 0.000 1.013 184 T CA -0.677 61.503 62.100 0.132 0.000 0.990 184 T CB 0.901 69.823 68.868 0.089 0.000 1.023 184 T HN 0.457 nan 8.240 nan 0.000 0.447 185 L N 0.551 121.937 121.223 0.271 0.000 2.415 185 L HA 1.012 5.358 4.340 0.010 0.000 0.256 185 L C -0.446 176.548 176.870 0.207 0.000 1.010 185 L CA -0.940 54.043 54.840 0.237 0.000 0.826 185 L CB 1.802 44.017 42.059 0.260 0.000 1.405 185 L HN 0.591 nan 8.230 nan 0.000 0.410 186 S N 0.030 115.874 115.700 0.241 0.000 2.600 186 S HA 0.898 5.374 4.470 0.010 0.000 0.300 186 S C -0.490 174.373 174.600 0.438 0.000 1.087 186 S CA -0.514 57.846 58.200 0.266 0.000 0.965 186 S CB 1.559 64.853 63.200 0.156 0.000 1.089 186 S HN 1.083 nan 8.310 nan 0.000 0.496 187 S N 1.083 117.022 115.700 0.399 0.000 2.614 187 S HA 0.665 5.141 4.470 0.010 0.000 0.288 187 S C -0.481 174.439 174.600 0.534 0.000 1.137 187 S CA -0.502 57.968 58.200 0.451 0.000 0.992 187 S CB 1.052 64.466 63.200 0.356 0.000 1.026 187 S HN 1.197 nan 8.310 nan 0.000 0.486 188 S N 2.972 118.917 115.700 0.408 0.000 2.654 188 S HA 0.819 5.295 4.470 0.010 0.000 0.283 188 S C -0.651 173.859 174.600 -0.151 0.000 1.180 188 S CA -0.659 57.652 58.200 0.185 0.000 1.021 188 S CB 1.606 64.944 63.200 0.230 0.000 1.018 188 S HN 1.275 nan 8.310 nan 0.000 0.532 189 V N 2.614 122.242 119.914 -0.477 0.000 2.568 189 V HA 0.369 4.495 4.120 0.010 0.000 0.276 189 V C -0.632 175.190 176.094 -0.454 0.000 1.002 189 V CA -0.305 61.563 62.300 -0.720 0.000 0.879 189 V CB 1.213 32.063 31.823 -1.621 0.000 1.040 189 V HN 1.122 nan 8.190 nan 0.000 0.457 190 T N 6.361 120.766 114.554 -0.248 0.000 2.779 190 T HA 0.496 4.852 4.350 0.010 0.000 0.296 190 T C -0.031 174.575 174.700 -0.158 0.000 0.938 190 T CA 0.187 62.192 62.100 -0.159 0.000 1.119 190 T CB 0.875 69.705 68.868 -0.064 0.000 0.891 190 T HN 1.027 nan 8.240 nan 0.000 0.526 191 V N 1.614 121.446 119.914 -0.137 0.000 3.001 191 V HA 0.771 4.897 4.120 0.010 0.000 0.314 191 V C -2.788 173.294 176.094 -0.019 0.000 1.099 191 V CA -3.303 58.946 62.300 -0.085 0.000 0.989 191 V CB 1.815 33.581 31.823 -0.096 0.000 1.040 191 V HN 0.480 nan 8.190 nan 0.000 0.434 192 P HA 0.051 nan 4.420 nan 0.000 0.266 192 P C 0.960 178.296 177.300 0.060 0.000 1.195 192 P CA 0.499 63.614 63.100 0.025 0.000 0.768 192 P CB 1.117 32.830 31.700 0.021 0.000 0.838 193 S N 2.553 118.289 115.700 0.059 0.000 2.387 193 S HA -0.163 4.312 4.470 0.010 0.000 0.230 193 S C 1.852 176.501 174.600 0.082 0.000 1.035 193 S CA 2.083 60.333 58.200 0.082 0.000 1.014 193 S CB -0.736 62.498 63.200 0.057 0.000 0.836 193 S HN 0.674 nan 8.310 nan 0.000 0.466 194 S N -0.432 115.301 115.700 0.054 0.000 2.489 194 S HA 0.090 4.566 4.470 0.010 0.000 0.228 194 S C 1.834 176.464 174.600 0.050 0.000 0.995 194 S CA 1.042 59.264 58.200 0.038 0.000 0.934 194 S CB -0.356 62.858 63.200 0.023 0.000 0.771 194 S HN 0.410 nan 8.310 nan 0.000 0.522 195 S N -0.298 115.453 115.700 0.084 0.000 2.446 195 S HA 0.178 4.654 4.470 0.010 0.000 0.225 195 S C -0.154 174.556 174.600 0.183 0.000 1.016 195 S CA -0.125 58.138 58.200 0.105 0.000 0.943 195 S CB -0.095 63.160 63.200 0.092 0.000 0.786 195 S HN 0.778 nan 8.310 nan 0.000 0.508 196 W N 1.918 123.215 121.300 -0.006 0.000 2.883 196 W HA 0.524 5.190 4.660 0.010 0.000 0.335 196 W C -2.603 173.918 176.519 0.003 0.000 1.083 196 W CA -1.848 55.498 57.345 0.000 0.000 1.233 196 W CB 1.611 31.067 29.460 -0.005 0.000 1.412 196 W HN -0.123 nan 8.180 nan 0.000 0.490 197 P HA 0.025 nan 4.420 nan 0.000 0.258 197 P C 0.950 177.998 177.300 -0.420 0.000 1.416 197 P CA 0.552 62.927 63.100 -1.207 0.000 0.927 197 P CB 0.179 31.089 31.700 -1.317 0.000 1.444 198 S N -1.333 114.244 115.700 -0.206 0.000 2.447 198 S HA -0.069 4.407 4.470 0.010 0.000 0.233 198 S C 0.782 175.366 174.600 -0.026 0.000 1.006 198 S CA 0.401 58.545 58.200 -0.093 0.000 0.957 198 S CB -0.362 62.806 63.200 -0.052 0.000 0.773 198 S HN 0.309 nan 8.310 nan 0.000 0.507 199 E N 0.509 120.726 120.200 0.029 0.000 2.266 199 E HA 0.361 4.717 4.350 0.010 0.000 0.268 199 E C -1.340 175.363 176.600 0.172 0.000 0.879 199 E CA -0.526 55.926 56.400 0.085 0.000 0.762 199 E CB 1.734 31.489 29.700 0.091 0.000 1.199 199 E HN 0.047 nan 8.360 nan 0.000 0.422 200 T N 2.460 117.105 114.554 0.151 0.000 2.799 200 T HA 0.184 4.539 4.350 0.010 0.000 0.296 200 T C -0.461 174.373 174.700 0.223 0.000 0.947 200 T CA -0.183 62.036 62.100 0.197 0.000 1.141 200 T CB 0.359 69.306 68.868 0.132 0.000 0.891 200 T HN 0.163 nan 8.240 nan 0.000 0.533 201 V N 5.056 125.143 119.914 0.288 0.000 2.384 201 V HA 0.464 4.590 4.120 0.010 0.000 0.287 201 V C 0.327 176.572 176.094 0.252 0.000 1.020 201 V CA -0.722 61.713 62.300 0.224 0.000 0.850 201 V CB 1.685 33.553 31.823 0.076 0.000 0.987 201 V HN 0.938 nan 8.190 nan 0.000 0.436 202 T N 3.496 118.204 114.554 0.256 0.000 2.863 202 T HA 0.451 4.807 4.350 0.010 0.000 0.285 202 T C -0.268 174.493 174.700 0.101 0.000 1.009 202 T CA -0.458 61.742 62.100 0.166 0.000 0.989 202 T CB 1.447 70.366 68.868 0.084 0.000 1.004 202 T HN 0.962 nan 8.240 nan 0.000 0.455 203 c N 2.692 121.173 118.600 -0.199 0.000 2.355 203 c HA 0.768 5.344 4.570 0.010 0.000 0.332 203 c C -0.339 173.495 174.090 -0.428 0.000 1.255 203 c CA -1.079 54.808 56.329 -0.737 0.000 1.792 203 c CB -0.769 40.851 42.510 -1.482 0.000 2.300 203 c HN 0.919 nan 8.230 nan 0.000 0.515 204 N N 2.296 120.745 118.700 -0.418 0.000 2.446 204 N HA 0.598 5.344 4.740 0.010 0.000 0.265 204 N C -1.145 174.209 175.510 -0.259 0.000 0.975 204 N CA -0.534 52.364 53.050 -0.253 0.000 0.928 204 N CB 1.867 40.252 38.487 -0.170 0.000 1.160 204 N HN 0.631 nan 8.380 nan 0.000 0.495 205 V N 0.999 120.787 119.914 -0.211 0.000 2.448 205 V HA 0.812 4.938 4.120 0.010 0.000 0.295 205 V C -0.305 175.702 176.094 -0.145 0.000 1.025 205 V CA -0.862 61.319 62.300 -0.197 0.000 0.859 205 V CB 1.321 33.017 31.823 -0.213 0.000 0.988 205 V HN 0.794 nan 8.190 nan 0.000 0.431 206 A N 3.334 126.075 122.820 -0.132 0.000 2.319 206 A HA 0.631 4.957 4.320 0.010 0.000 0.310 206 A C -0.675 176.862 177.584 -0.077 0.000 1.152 206 A CA -0.468 51.513 52.037 -0.094 0.000 0.783 206 A CB 0.600 19.547 19.000 -0.089 0.000 1.184 206 A HN 0.953 nan 8.150 nan 0.000 0.474 207 H N 5.327 124.298 119.070 -0.165 0.000 2.725 207 H HA 0.323 4.885 4.556 0.010 0.000 0.283 207 H C -2.378 172.894 175.328 -0.093 0.000 1.110 207 H CA -1.834 54.114 56.048 -0.166 0.000 1.289 207 H CB 1.788 31.430 29.762 -0.199 0.000 1.400 207 H HN 0.380 nan 8.280 nan 0.000 0.493 208 P HA 0.018 nan 4.420 nan 0.000 0.224 208 P C 1.339 178.487 177.300 -0.254 0.000 1.157 208 P CA 0.873 63.847 63.100 -0.210 0.000 0.799 208 P CB 0.268 31.870 31.700 -0.164 0.000 0.809 209 A N 0.454 122.983 122.820 -0.484 0.000 2.019 209 A HA -0.125 4.201 4.320 0.010 0.000 0.219 209 A C 1.958 179.469 177.584 -0.122 0.000 1.164 209 A CA 2.114 53.953 52.037 -0.329 0.000 0.644 209 A CB -1.198 17.560 19.000 -0.403 0.000 0.805 209 A HN 0.345 nan 8.150 nan 0.000 0.449 210 S N -2.857 112.812 115.700 -0.051 0.000 2.754 210 S HA 0.382 4.858 4.470 0.010 0.000 0.247 210 S C 0.422 175.073 174.600 0.086 0.000 1.031 210 S CA 0.694 58.979 58.200 0.141 0.000 1.014 210 S CB -0.217 63.190 63.200 0.345 0.000 0.918 210 S HN 0.622 nan 8.310 nan 0.000 0.519 211 S N 0.995 116.704 115.700 0.014 0.000 3.473 211 S HA -0.137 4.339 4.470 0.010 0.000 0.339 211 S C 0.166 174.774 174.600 0.013 0.000 1.148 211 S CA 1.172 59.373 58.200 0.002 0.000 0.969 211 S CB -1.996 61.207 63.200 0.005 0.000 0.936 211 S HN 0.837 nan 8.310 nan 0.000 0.530 212 T N 2.430 117.005 114.554 0.035 0.000 2.728 212 T HA 0.402 4.758 4.350 0.010 0.000 0.296 212 T C 0.017 174.708 174.700 -0.014 0.000 0.940 212 T CA -0.224 61.889 62.100 0.022 0.000 1.013 212 T CB 1.026 69.921 68.868 0.045 0.000 0.912 212 T HN 0.187 nan 8.240 nan 0.000 0.484 213 K N 2.457 122.840 120.400 -0.028 0.000 2.413 213 K HA 0.701 5.027 4.320 0.010 0.000 0.257 213 K C -1.328 175.241 176.600 -0.051 0.000 0.946 213 K CA -0.711 55.548 56.287 -0.046 0.000 0.823 213 K CB 2.359 34.836 32.500 -0.040 0.000 1.109 213 K HN 0.315 nan 8.250 nan 0.000 0.427 214 V N 2.710 122.581 119.914 -0.072 0.000 2.888 214 V HA 0.331 4.457 4.120 0.010 0.000 0.309 214 V C -1.628 174.411 176.094 -0.091 0.000 1.114 214 V CA -0.726 61.530 62.300 -0.074 0.000 0.940 214 V CB 2.240 34.016 31.823 -0.079 0.000 1.021 214 V HN 0.724 nan 8.190 nan 0.000 0.426 215 D N 4.225 124.583 120.400 -0.070 0.000 2.308 215 D HA 0.437 5.083 4.640 0.010 0.000 0.242 215 D C -0.879 175.389 176.300 -0.054 0.000 1.059 215 D CA -0.509 53.448 54.000 -0.072 0.000 0.830 215 D CB 2.195 42.970 40.800 -0.043 0.000 1.161 215 D HN 0.322 nan 8.370 nan 0.000 0.494 216 K N 1.977 122.335 120.400 -0.070 0.000 2.425 216 K HA 0.197 4.523 4.320 0.010 0.000 0.259 216 K C -0.654 175.960 176.600 0.024 0.000 0.978 216 K CA -0.674 55.598 56.287 -0.024 0.000 0.883 216 K CB 0.979 33.455 32.500 -0.040 0.000 1.110 216 K HN 0.114 nan 8.250 nan 0.000 0.436 217 K N 5.406 125.844 120.400 0.063 0.000 2.339 217 K HA 0.217 4.542 4.320 0.010 0.000 0.286 217 K C -0.297 176.395 176.600 0.153 0.000 1.050 217 K CA -0.475 55.880 56.287 0.113 0.000 0.956 217 K CB 0.448 33.011 32.500 0.105 0.000 0.990 217 K HN 0.548 nan 8.250 nan 0.000 0.475 218 I N 6.741 127.433 120.570 0.203 0.000 2.291 218 I HA 0.105 4.281 4.170 0.010 0.000 0.292 218 I C 0.167 176.521 176.117 0.394 0.000 1.064 218 I CA -0.709 60.726 61.300 0.225 0.000 1.269 218 I CB 0.117 38.186 38.000 0.116 0.000 1.418 218 I HN 0.294 nan 8.210 nan 0.000 0.485 219 V N 5.897 126.016 119.914 0.342 0.000 2.630 219 V HA 0.702 4.828 4.120 0.010 0.000 0.305 219 V C -2.200 174.121 176.094 0.379 0.000 1.046 219 V CA -1.760 60.746 62.300 0.343 0.000 0.934 219 V CB 1.364 33.293 31.823 0.176 0.000 1.003 219 V HN 0.511 nan 8.190 nan 0.000 0.451 220 P HA 0.283 nan 4.420 nan 0.000 0.272 220 P C -0.929 176.447 177.300 0.127 0.000 1.254 220 P CA -0.384 62.831 63.100 0.191 0.000 0.795 220 P CB 0.502 32.102 31.700 -0.167 0.000 1.022 221 R N 0.310 120.877 120.500 0.112 0.000 2.215 221 R HA 0.651 4.997 4.340 0.010 0.000 0.336 221 R C 0.062 176.385 176.300 0.038 0.000 0.996 221 R CA -0.563 55.583 56.100 0.076 0.000 0.847 221 R CB 1.212 31.562 30.300 0.082 0.000 1.127 221 R HN 0.517 nan 8.270 nan 0.000 0.465 222 A N 0.000 122.836 122.820 0.027 0.000 2.254 222 A HA 0.000 4.326 4.320 0.010 0.000 0.244 222 A CA 0.000 52.044 52.037 0.012 0.000 0.836 222 A CB 0.000 19.002 19.000 0.003 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486