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 1ngq_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARYD DATA SEQUENCE YYGSSYFDYW GQGTTLTVSS AKTTPPSVYP LAPGSXXXXX SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSPWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.954 176.000 -0.077 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 2 V N 1.758 121.546 119.914 -0.211 0.000 2.530 2 V HA 0.333 4.452 4.120 -0.001 0.000 0.282 2 V C 0.021 175.979 176.094 -0.226 0.000 1.048 2 V CA 0.460 62.554 62.300 -0.342 0.000 0.997 2 V CB 1.488 32.724 31.823 -0.977 0.000 0.987 2 V HN 0.437 nan 8.190 nan 0.000 0.477 3 Q N 3.502 123.273 119.800 -0.049 0.000 2.309 3 Q HA 0.523 4.862 4.340 -0.001 0.000 0.273 3 Q C -2.069 173.984 176.000 0.087 0.000 1.040 3 Q CA -0.853 54.965 55.803 0.025 0.000 0.834 3 Q CB 2.266 31.019 28.738 0.024 0.000 1.345 3 Q HN 0.514 nan 8.270 nan 0.000 0.414 4 L N 3.580 124.862 121.223 0.097 0.000 2.318 4 L HA 0.389 4.728 4.340 -0.001 0.000 0.277 4 L C -0.972 175.937 176.870 0.065 0.000 1.008 4 L CA 0.043 54.938 54.840 0.093 0.000 0.846 4 L CB 1.563 43.681 42.059 0.098 0.000 1.220 4 L HN 0.585 nan 8.230 nan 0.000 0.423 5 Q N 3.609 123.432 119.800 0.037 0.000 2.303 5 Q HA 0.564 4.904 4.340 -0.001 0.000 0.257 5 Q C -0.836 175.183 176.000 0.032 0.000 0.941 5 Q CA -0.334 55.490 55.803 0.035 0.000 0.931 5 Q CB 1.815 30.563 28.738 0.017 0.000 1.215 5 Q HN 0.477 nan 8.270 nan 0.000 0.437 6 Q N 2.584 122.416 119.800 0.053 0.000 2.365 6 Q HA 0.450 4.790 4.340 -0.001 0.000 0.269 6 Q C -2.323 173.718 176.000 0.069 0.000 1.061 6 Q CA -2.305 53.538 55.803 0.068 0.000 0.816 6 Q CB 1.819 30.609 28.738 0.086 0.000 1.325 6 Q HN 0.432 nan 8.270 nan 0.000 0.446 7 P HA -0.048 nan 4.420 nan 0.000 0.266 7 P C 0.269 177.611 177.300 0.069 0.000 1.195 7 P CA 0.182 63.321 63.100 0.065 0.000 0.768 7 P CB 0.793 32.534 31.700 0.069 0.000 0.838 8 G N 1.599 110.434 108.800 0.058 0.000 2.408 8 G HA2 0.179 4.138 3.960 -0.001 0.000 0.217 8 G HA3 0.179 4.138 3.960 -0.001 0.000 0.217 8 G C 0.429 175.362 174.900 0.056 0.000 1.150 8 G CA 0.901 46.034 45.100 0.054 0.000 0.776 8 G HN 0.886 nan 8.290 nan 0.000 0.542 9 A N -1.300 121.556 122.820 0.060 0.000 2.609 9 A HA 0.765 5.084 4.320 -0.001 0.000 0.291 9 A C -1.594 176.036 177.584 0.077 0.000 1.096 9 A CA -0.504 51.575 52.037 0.069 0.000 0.684 9 A CB 1.949 20.983 19.000 0.058 0.000 1.282 9 A HN 0.085 nan 8.150 nan 0.000 0.412 10 E N -0.109 120.146 120.200 0.092 0.000 2.335 10 E HA 0.546 4.896 4.350 -0.001 0.000 0.280 10 E C -2.193 174.470 176.600 0.104 0.000 0.918 10 E CA -0.451 56.002 56.400 0.088 0.000 0.765 10 E CB 1.794 31.544 29.700 0.083 0.000 1.218 10 E HN 0.591 nan 8.360 nan 0.000 0.425 11 L N 4.993 126.277 121.223 0.103 0.000 2.313 11 L HA 0.743 5.082 4.340 -0.001 0.000 0.283 11 L C -1.409 175.522 176.870 0.102 0.000 1.013 11 L CA -0.810 54.110 54.840 0.133 0.000 0.816 11 L CB 1.258 43.412 42.059 0.159 0.000 1.236 11 L HN 0.527 nan 8.230 nan 0.000 0.419 12 V N 3.341 123.311 119.914 0.094 0.000 3.078 12 V HA 0.544 4.663 4.120 -0.001 0.000 0.311 12 V C -0.091 176.031 176.094 0.046 0.000 1.138 12 V CA -0.935 61.400 62.300 0.058 0.000 1.007 12 V CB 2.443 34.289 31.823 0.039 0.000 1.045 12 V HN 0.641 nan 8.190 nan 0.000 0.432 13 K N 1.763 122.177 120.400 0.024 0.000 2.087 13 K HA 0.549 4.868 4.320 -0.001 0.000 0.255 13 K C -2.671 173.927 176.600 -0.003 0.000 0.988 13 K CA -1.526 54.763 56.287 0.003 0.000 0.915 13 K CB 1.488 33.986 32.500 -0.004 0.000 1.043 13 K HN 0.654 nan 8.250 nan 0.000 0.457 14 P HA 0.192 nan 4.420 nan 0.000 0.271 14 P C 0.788 178.079 177.300 -0.015 0.000 1.218 14 P CA 0.737 63.829 63.100 -0.015 0.000 0.780 14 P CB 0.506 32.191 31.700 -0.026 0.000 0.901 15 G N 0.358 109.150 108.800 -0.014 0.000 2.205 15 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.261 15 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.261 15 G C 0.506 175.396 174.900 -0.018 0.000 0.980 15 G CA 0.264 45.354 45.100 -0.017 0.000 0.632 15 G HN 0.853 nan 8.290 nan 0.000 0.533 16 A N -0.391 122.420 122.820 -0.015 0.000 2.517 16 A HA 0.967 5.286 4.320 -0.001 0.000 0.280 16 A C 0.772 178.342 177.584 -0.024 0.000 1.353 16 A CA 0.905 52.932 52.037 -0.018 0.000 0.907 16 A CB 0.829 19.823 19.000 -0.011 0.000 1.495 16 A HN 2.015 nan 8.150 nan 0.000 0.506 17 S N -1.944 113.738 115.700 -0.029 0.000 2.632 17 S HA 0.759 5.228 4.470 -0.001 0.000 0.289 17 S C -0.835 173.739 174.600 -0.043 0.000 1.115 17 S CA -0.001 58.172 58.200 -0.044 0.000 0.889 17 S CB 1.163 64.331 63.200 -0.052 0.000 1.116 17 S HN 1.918 nan 8.310 nan 0.000 0.486 18 V N -1.259 118.618 119.914 -0.063 0.000 2.841 18 V HA 0.712 4.832 4.120 -0.001 0.000 0.310 18 V C -0.904 175.142 176.094 -0.080 0.000 1.090 18 V CA -0.904 61.362 62.300 -0.057 0.000 0.930 18 V CB 1.620 33.408 31.823 -0.058 0.000 1.014 18 V HN 1.051 nan 8.190 nan 0.000 0.425 19 K N 2.897 123.273 120.400 -0.041 0.000 2.449 19 K HA 0.622 4.942 4.320 -0.001 0.000 0.257 19 K C -1.585 175.040 176.600 0.043 0.000 0.989 19 K CA -0.718 55.558 56.287 -0.018 0.000 0.916 19 K CB 1.359 33.859 32.500 0.000 0.000 1.136 19 K HN 0.614 nan 8.250 nan 0.000 0.439 20 L N 2.768 123.985 121.223 -0.011 0.000 2.312 20 L HA 0.335 4.674 4.340 -0.001 0.000 0.281 20 L C 0.229 177.187 176.870 0.146 0.000 1.070 20 L CA 0.192 55.062 54.840 0.050 0.000 0.805 20 L CB 1.428 43.460 42.059 -0.045 0.000 1.174 20 L HN 0.659 nan 8.230 nan 0.000 0.434 21 S N 1.792 117.593 115.700 0.169 0.000 2.621 21 S HA 0.691 5.160 4.470 -0.001 0.000 0.302 21 S C -0.541 174.140 174.600 0.134 0.000 1.093 21 S CA -0.768 57.440 58.200 0.012 0.000 1.017 21 S CB 1.747 64.882 63.200 -0.108 0.000 1.077 21 S HN 0.754 nan 8.310 nan 0.000 0.517 22 c N 3.493 122.091 118.600 -0.003 0.000 2.919 22 c HA 0.528 5.098 4.570 -0.001 0.000 0.337 22 c C -0.793 173.258 174.090 -0.065 0.000 1.039 22 c CA -0.651 55.679 56.329 0.003 0.000 1.373 22 c CB -0.023 42.458 42.510 -0.048 0.000 1.843 22 c HN 0.938 nan 8.230 nan 0.000 0.493 23 K N 3.571 123.923 120.400 -0.081 0.000 2.276 23 K HA 0.631 4.950 4.320 -0.001 0.000 0.285 23 K C 0.139 176.701 176.600 -0.064 0.000 1.062 23 K CA 0.209 56.427 56.287 -0.116 0.000 0.918 23 K CB 1.511 33.952 32.500 -0.099 0.000 1.055 23 K HN 0.882 nan 8.250 nan 0.000 0.477 24 A N 2.685 125.440 122.820 -0.109 0.000 2.312 24 A HA 0.602 4.921 4.320 -0.001 0.000 0.326 24 A C -0.485 177.011 177.584 -0.147 0.000 1.172 24 A CA -0.458 51.569 52.037 -0.016 0.000 0.821 24 A CB 0.670 19.737 19.000 0.112 0.000 1.166 24 A HN 0.756 nan 8.150 nan 0.000 0.493 25 S N 0.099 115.759 115.700 -0.068 0.000 2.579 25 S HA 0.727 5.196 4.470 -0.001 0.000 0.272 25 S C 0.295 174.884 174.600 -0.019 0.000 1.141 25 S CA 0.072 58.207 58.200 -0.109 0.000 0.843 25 S CB 1.196 64.355 63.200 -0.069 0.000 1.122 25 S HN 2.607 nan 8.310 nan 0.000 0.468 26 G N 0.197 108.978 108.800 -0.033 0.000 2.141 26 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.242 26 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.242 26 G C -0.343 174.635 174.900 0.130 0.000 0.982 26 G CA 0.815 45.934 45.100 0.033 0.000 0.662 26 G HN 2.175 nan 8.290 nan 0.000 0.527 27 Y N -2.671 117.621 120.300 -0.014 0.000 2.713 27 Y HA 0.660 5.209 4.550 -0.001 0.000 0.335 27 Y C -0.152 175.824 175.900 0.127 0.000 1.222 27 Y CA -0.882 57.238 58.100 0.032 0.000 1.061 27 Y CB 0.261 38.676 38.460 -0.076 0.000 1.314 27 Y HN 0.264 nan 8.280 nan 0.000 0.453 28 T N 3.280 117.992 114.554 0.263 0.000 2.782 28 T HA 0.105 4.454 4.350 -0.001 0.000 0.298 28 T C 0.633 175.509 174.700 0.293 0.000 0.944 28 T CA -0.263 61.954 62.100 0.196 0.000 1.001 28 T CB -0.017 68.987 68.868 0.226 0.000 0.932 28 T HN 0.631 nan 8.240 nan 0.000 0.524 29 F N 3.815 123.678 119.950 -0.144 0.000 2.063 29 F HA -0.299 4.227 4.527 -0.001 0.000 0.296 29 F C 2.456 178.419 175.800 0.272 0.000 1.093 29 F CA 2.102 60.067 58.000 -0.059 0.000 1.229 29 F CB -1.007 37.955 39.000 -0.063 0.000 0.971 29 F HN 0.518 nan 8.300 nan 0.000 0.491 30 T N -0.811 113.891 114.554 0.247 0.000 2.788 30 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 30 T C 1.964 176.791 174.700 0.211 0.000 1.044 30 T CA 1.610 63.807 62.100 0.162 0.000 1.139 30 T CB -0.365 68.596 68.868 0.154 0.000 0.867 30 T HN 0.258 nan 8.240 nan 0.000 0.454 31 S N 0.056 115.900 115.700 0.241 0.000 2.660 31 S HA 0.147 4.616 4.470 -0.001 0.000 0.228 31 S C -0.408 174.153 174.600 -0.066 0.000 0.966 31 S CA 0.212 58.449 58.200 0.063 0.000 0.940 31 S CB -0.173 62.968 63.200 -0.098 0.000 0.773 31 S HN 0.477 nan 8.310 nan 0.000 0.535 32 Y N -1.311 119.211 120.300 0.370 0.000 2.524 32 Y HA 0.445 4.994 4.550 -0.001 0.000 0.347 32 Y C -0.617 175.536 175.900 0.421 0.000 1.005 32 Y CA -1.539 56.763 58.100 0.337 0.000 1.025 32 Y CB 0.822 39.434 38.460 0.254 0.000 1.275 32 Y HN 0.066 nan 8.280 nan 0.000 0.460 33 W N 2.633 124.061 121.300 0.213 0.000 2.283 33 W HA 0.588 5.247 4.660 -0.001 0.000 0.341 33 W C -0.344 176.281 176.519 0.177 0.000 1.206 33 W CA -1.296 56.110 57.345 0.101 0.000 1.294 33 W CB 0.967 30.472 29.460 0.074 0.000 1.154 33 W HN 0.316 nan 8.180 nan 0.000 0.613 34 M N 2.150 121.884 119.600 0.224 0.000 2.253 34 M HA 0.322 4.801 4.480 -0.001 0.000 0.314 34 M C -1.391 175.000 176.300 0.152 0.000 1.019 34 M CA -0.159 55.251 55.300 0.183 0.000 0.932 34 M CB 0.930 33.591 32.600 0.100 0.000 1.606 34 M HN 0.379 nan 8.290 nan 0.000 0.430 35 H N 2.273 121.393 119.070 0.084 0.000 2.616 35 H HA 0.684 5.239 4.556 -0.001 0.000 0.353 35 H C -1.738 173.531 175.328 -0.097 0.000 1.170 35 H CA -0.058 56.087 56.048 0.163 0.000 1.212 35 H CB 1.182 31.234 29.762 0.482 0.000 1.653 35 H HN 0.703 nan 8.280 nan 0.000 0.537 36 W N 0.960 122.270 121.300 0.018 0.000 2.785 36 W HA 0.630 5.290 4.660 -0.001 0.000 0.333 36 W C -1.152 175.338 176.519 -0.049 0.000 1.062 36 W CA -0.527 56.797 57.345 -0.034 0.000 1.233 36 W CB 1.581 30.985 29.460 -0.094 0.000 1.413 36 W HN 0.244 nan 8.180 nan 0.000 0.489 37 V N 2.680 122.763 119.914 0.282 0.000 2.925 37 V HA 0.472 4.591 4.120 -0.001 0.000 0.311 37 V C -0.647 175.618 176.094 0.285 0.000 1.104 37 V CA -1.599 60.852 62.300 0.252 0.000 0.954 37 V CB 2.152 34.153 31.823 0.297 0.000 1.022 37 V HN 0.393 nan 8.190 nan 0.000 0.427 38 K N 2.789 123.284 120.400 0.158 0.000 2.244 38 K HA 0.561 4.880 4.320 -0.001 0.000 0.260 38 K C -1.010 175.629 176.600 0.066 0.000 0.951 38 K CA -0.524 55.767 56.287 0.007 0.000 0.826 38 K CB 1.695 34.197 32.500 0.002 0.000 1.108 38 K HN 0.790 nan 8.250 nan 0.000 0.433 39 Q N 4.435 124.228 119.800 -0.012 0.000 2.320 39 Q HA 0.218 4.557 4.340 -0.001 0.000 0.268 39 Q C -1.320 174.669 176.000 -0.020 0.000 1.023 39 Q CA -0.640 55.218 55.803 0.091 0.000 0.744 39 Q CB 1.372 30.294 28.738 0.308 0.000 1.246 39 Q HN 0.490 nan 8.270 nan 0.000 0.462 40 R N 4.838 125.348 120.500 0.016 0.000 2.202 40 R HA 0.357 4.697 4.340 -0.001 0.000 0.334 40 R C -2.273 174.048 176.300 0.035 0.000 1.036 40 R CA -1.816 54.292 56.100 0.014 0.000 0.878 40 R CB 0.837 31.159 30.300 0.036 0.000 1.067 40 R HN 0.410 nan 8.270 nan 0.000 0.457 41 P HA 0.071 nan 4.420 nan 0.000 0.270 41 P C 0.209 177.532 177.300 0.040 0.000 1.242 41 P CA 0.547 63.673 63.100 0.044 0.000 0.768 41 P CB 1.066 32.795 31.700 0.048 0.000 0.820 42 G N 0.879 109.701 108.800 0.036 0.000 2.192 42 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.193 42 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.193 42 G C 0.264 175.183 174.900 0.032 0.000 0.999 42 G CA -0.016 45.103 45.100 0.032 0.000 0.659 42 G HN 0.893 nan 8.290 nan 0.000 0.503 43 R N -0.239 120.284 120.500 0.038 0.000 2.869 43 R HA 0.959 5.298 4.340 -0.001 0.000 0.263 43 R C 0.863 177.192 176.300 0.047 0.000 1.066 43 R CA 0.688 56.815 56.100 0.044 0.000 0.960 43 R CB 0.068 30.399 30.300 0.053 0.000 1.221 43 R HN 1.642 nan 8.270 nan 0.000 0.474 44 G N -0.357 108.475 108.800 0.054 0.000 2.485 44 G HA2 0.514 4.473 3.960 -0.001 0.000 0.260 44 G HA3 0.514 4.473 3.960 -0.001 0.000 0.260 44 G C -0.101 174.846 174.900 0.077 0.000 1.459 44 G CA -0.592 44.540 45.100 0.052 0.000 1.060 44 G HN 0.527 nan 8.290 nan 0.000 0.546 45 L N -0.402 120.871 121.223 0.084 0.000 2.360 45 L HA 0.478 4.817 4.340 -0.001 0.000 0.271 45 L C -0.032 176.935 176.870 0.162 0.000 1.057 45 L CA -0.351 54.564 54.840 0.126 0.000 0.803 45 L CB 1.623 43.744 42.059 0.103 0.000 1.207 45 L HN 0.474 nan 8.230 nan 0.000 0.445 46 E N 0.981 121.302 120.200 0.200 0.000 2.224 46 E HA 0.134 4.483 4.350 -0.001 0.000 0.265 46 E C -1.599 175.168 176.600 0.278 0.000 0.878 46 E CA -0.720 55.839 56.400 0.266 0.000 0.759 46 E CB 2.210 32.108 29.700 0.331 0.000 1.164 46 E HN 0.377 nan 8.360 nan 0.000 0.414 47 W N 5.380 126.759 121.300 0.131 0.000 2.253 47 W HA 0.150 4.809 4.660 -0.001 0.000 0.322 47 W C 0.020 176.582 176.519 0.072 0.000 1.342 47 W CA 0.087 57.499 57.345 0.112 0.000 1.218 47 W CB 0.353 29.903 29.460 0.149 0.000 1.205 47 W HN 0.644 nan 8.180 nan 0.000 0.551 48 I N 4.360 124.620 120.570 -0.516 0.000 2.512 48 I HA 0.321 4.491 4.170 -0.001 0.000 0.247 48 I C 1.423 177.013 176.117 -0.879 0.000 1.094 48 I CA 0.944 61.832 61.300 -0.686 0.000 1.427 48 I CB -0.471 37.163 38.000 -0.610 0.000 1.149 48 I HN 0.563 nan 8.210 nan 0.000 0.438 49 G N 0.484 108.484 108.800 -1.334 0.000 2.320 49 G HA2 0.486 4.446 3.960 -0.001 0.000 0.296 49 G HA3 0.486 4.446 3.960 -0.001 0.000 0.296 49 G C -1.749 172.671 174.900 -0.800 0.000 1.306 49 G CA -0.783 43.456 45.100 -1.435 0.000 0.836 49 G HN 0.201 nan 8.290 nan 0.000 0.517 50 R N -1.328 118.846 120.500 -0.544 0.000 2.855 50 R HA 0.900 5.239 4.340 -0.001 0.000 0.266 50 R C -1.371 174.647 176.300 -0.470 0.000 1.034 50 R CA -1.028 54.799 56.100 -0.454 0.000 0.944 50 R CB 1.335 31.192 30.300 -0.738 0.000 1.219 50 R HN 1.010 nan 8.270 nan 0.000 0.474 51 I N 0.405 120.723 120.570 -0.420 0.000 2.619 51 I HA 0.369 4.539 4.170 -0.001 0.000 0.292 51 I C -1.553 174.195 176.117 -0.616 0.000 1.100 51 I CA -0.688 60.358 61.300 -0.423 0.000 1.043 51 I CB 2.340 40.228 38.000 -0.186 0.000 1.239 51 I HN 0.828 nan 8.210 nan 0.000 0.420 52 D N 8.299 128.241 120.400 -0.763 0.000 2.274 52 D HA 0.402 5.042 4.640 -0.001 0.000 0.239 52 D C -2.154 173.918 176.300 -0.379 0.000 1.104 52 D CA -2.460 51.005 54.000 -0.891 0.000 0.840 52 D CB 2.134 42.350 40.800 -0.973 0.000 1.100 52 D HN 0.201 nan 8.370 nan 0.000 0.477 53 P HA 0.014 nan 4.420 nan 0.000 0.229 53 P C 0.916 178.192 177.300 -0.040 0.000 1.160 53 P CA 0.380 63.367 63.100 -0.188 0.000 0.777 53 P CB 0.394 31.751 31.700 -0.573 0.000 0.814 54 N N -0.351 118.335 118.700 -0.023 0.000 2.083 54 N HA -0.076 4.663 4.740 -0.001 0.000 0.190 54 N C 1.696 177.214 175.510 0.015 0.000 1.047 54 N CA 2.102 55.172 53.050 0.033 0.000 0.845 54 N CB -0.363 38.169 38.487 0.074 0.000 1.025 54 N HN 0.197 nan 8.380 nan 0.000 0.428 55 S N -1.320 114.369 115.700 -0.017 0.000 2.492 55 S HA 0.271 4.741 4.470 -0.001 0.000 0.218 55 S C 1.429 176.002 174.600 -0.046 0.000 1.016 55 S CA 0.675 58.862 58.200 -0.022 0.000 0.916 55 S CB 0.845 64.031 63.200 -0.023 0.000 0.791 55 S HN 0.461 nan 8.310 nan 0.000 0.513 56 G N 0.935 109.685 108.800 -0.084 0.000 2.157 56 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.248 56 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.248 56 G C 0.391 175.219 174.900 -0.120 0.000 0.979 56 G CA -0.231 44.823 45.100 -0.077 0.000 0.650 56 G HN 1.084 nan 8.290 nan 0.000 0.529 57 G N 0.479 109.178 108.800 -0.168 0.000 2.365 57 G HA2 0.607 4.566 3.960 -0.001 0.000 0.249 57 G HA3 0.607 4.566 3.960 -0.001 0.000 0.249 57 G C 0.451 175.183 174.900 -0.279 0.000 1.288 57 G CA 1.230 46.220 45.100 -0.185 0.000 0.887 57 G HN 1.417 nan 8.290 nan 0.000 0.524 58 T N -0.823 113.601 114.554 -0.217 0.000 2.930 58 T HA 0.800 5.149 4.350 -0.001 0.000 0.290 58 T C -0.722 173.816 174.700 -0.270 0.000 1.052 58 T CA -1.090 60.811 62.100 -0.332 0.000 1.017 58 T CB 2.554 71.204 68.868 -0.363 0.000 1.137 58 T HN 0.308 nan 8.240 nan 0.000 0.511 59 K N 0.932 121.097 120.400 -0.390 0.000 2.553 59 K HA 0.524 4.844 4.320 -0.001 0.000 0.250 59 K C -1.891 174.497 176.600 -0.353 0.000 0.953 59 K CA -0.563 55.652 56.287 -0.121 0.000 0.800 59 K CB 1.667 34.226 32.500 0.098 0.000 1.243 59 K HN 0.790 nan 8.250 nan 0.000 0.435 60 Y N 0.247 120.535 120.300 -0.019 0.000 2.621 60 Y HA 0.394 4.943 4.550 -0.001 0.000 0.334 60 Y C 0.838 176.761 175.900 0.038 0.000 1.074 60 Y CA -0.903 57.123 58.100 -0.124 0.000 1.149 60 Y CB 1.297 39.728 38.460 -0.048 0.000 1.302 60 Y HN 0.461 nan 8.280 nan 0.000 0.501 61 N N 1.593 120.415 118.700 0.204 0.000 2.458 61 N HA -0.006 4.734 4.740 -0.001 0.000 0.270 61 N C 0.707 176.402 175.510 0.308 0.000 1.102 61 N CA 0.227 53.511 53.050 0.389 0.000 0.967 61 N CB 0.933 39.713 38.487 0.489 0.000 1.078 61 N HN 0.687 nan 8.380 nan 0.000 0.471 62 E N 3.027 123.369 120.200 0.236 0.000 2.187 62 E HA -0.280 4.069 4.350 -0.001 0.000 0.199 62 E C 1.131 177.763 176.600 0.053 0.000 1.004 62 E CA 1.199 57.675 56.400 0.127 0.000 0.813 62 E CB 0.096 29.853 29.700 0.096 0.000 0.736 62 E HN 0.714 nan 8.360 nan 0.000 0.468 63 K N -0.331 120.092 120.400 0.037 0.000 2.147 63 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 63 K C 1.581 177.953 176.600 -0.380 0.000 1.049 63 K CA 1.113 57.286 56.287 -0.190 0.000 0.936 63 K CB -0.073 32.272 32.500 -0.258 0.000 0.722 63 K HN 0.026 nan 8.250 nan 0.000 0.446 64 F N 0.737 120.707 119.950 0.032 0.000 2.746 64 F HA 0.191 4.717 4.527 -0.001 0.000 0.297 64 F C 1.893 177.632 175.800 -0.102 0.000 1.113 64 F CA -0.046 57.952 58.000 -0.004 0.000 1.367 64 F CB 0.109 39.129 39.000 0.034 0.000 1.111 64 F HN -0.087 nan 8.300 nan 0.000 0.590 65 K N 0.754 121.147 120.400 -0.011 0.000 2.148 65 K HA -0.304 4.015 4.320 -0.001 0.000 0.213 65 K C 1.943 178.381 176.600 -0.271 0.000 1.050 65 K CA 2.192 58.343 56.287 -0.226 0.000 0.932 65 K CB -0.305 32.128 32.500 -0.112 0.000 0.717 65 K HN 0.402 nan 8.250 nan 0.000 0.462 66 S N -1.204 114.404 115.700 -0.153 0.000 2.524 66 S HA 0.068 4.537 4.470 -0.001 0.000 0.215 66 S C 1.451 175.995 174.600 -0.093 0.000 0.986 66 S CA 0.149 58.269 58.200 -0.133 0.000 0.911 66 S CB 0.597 63.738 63.200 -0.099 0.000 0.805 66 S HN 0.243 nan 8.310 nan 0.000 0.501 67 K N 2.047 122.423 120.400 -0.040 0.000 2.276 67 K HA 0.503 4.822 4.320 -0.001 0.000 0.198 67 K C 0.431 177.034 176.600 0.006 0.000 1.052 67 K CA 0.757 57.054 56.287 0.017 0.000 0.984 67 K CB 0.224 32.793 32.500 0.116 0.000 0.836 67 K HN 0.398 nan 8.250 nan 0.000 0.490 68 A N -0.069 122.755 122.820 0.006 0.000 2.356 68 A HA 0.675 4.994 4.320 -0.001 0.000 0.323 68 A C -1.118 176.425 177.584 -0.068 0.000 1.119 68 A CA -0.674 51.335 52.037 -0.047 0.000 0.790 68 A CB 1.532 20.533 19.000 0.003 0.000 1.273 68 A HN 0.172 nan 8.150 nan 0.000 0.452 69 T N 2.274 116.789 114.554 -0.065 0.000 2.890 69 T HA 0.495 4.844 4.350 -0.001 0.000 0.295 69 T C -0.847 173.835 174.700 -0.030 0.000 0.993 69 T CA -0.319 61.778 62.100 -0.005 0.000 0.979 69 T CB 0.678 69.504 68.868 -0.070 0.000 0.967 69 T HN 0.345 nan 8.240 nan 0.000 0.441 70 L N 2.665 123.916 121.223 0.046 0.000 2.334 70 L HA 0.760 5.099 4.340 -0.001 0.000 0.277 70 L C 0.722 177.577 176.870 -0.026 0.000 1.075 70 L CA 0.248 55.024 54.840 -0.107 0.000 0.804 70 L CB 1.445 43.383 42.059 -0.201 0.000 1.174 70 L HN 0.685 nan 8.230 nan 0.000 0.438 71 T N 1.188 115.754 114.554 0.021 0.000 2.843 71 T HA 0.749 5.098 4.350 -0.001 0.000 0.302 71 T C -1.614 173.214 174.700 0.214 0.000 1.232 71 T CA -0.403 61.744 62.100 0.079 0.000 1.009 71 T CB 2.241 71.117 68.868 0.015 0.000 1.254 71 T HN 0.310 nan 8.240 nan 0.000 0.504 72 V N 1.337 121.379 119.914 0.213 0.000 3.012 72 V HA 0.592 4.711 4.120 -0.001 0.000 0.307 72 V C -1.693 174.573 176.094 0.286 0.000 1.166 72 V CA -0.660 61.835 62.300 0.325 0.000 0.974 72 V CB 2.249 34.226 31.823 0.256 0.000 1.040 72 V HN 0.956 nan 8.190 nan 0.000 0.428 73 D N 4.919 125.521 120.400 0.337 0.000 2.404 73 D HA 0.234 4.873 4.640 -0.001 0.000 0.267 73 D C 0.751 177.139 176.300 0.146 0.000 1.194 73 D CA -0.438 53.691 54.000 0.216 0.000 0.910 73 D CB 1.282 42.236 40.800 0.256 0.000 1.090 73 D HN 0.543 nan 8.370 nan 0.000 0.511 74 K N 2.583 123.098 120.400 0.192 0.000 2.034 74 K HA -0.148 4.171 4.320 -0.001 0.000 0.214 74 K C -1.023 175.605 176.600 0.048 0.000 1.051 74 K CA 1.606 58.020 56.287 0.212 0.000 0.931 74 K CB -0.762 31.858 32.500 0.201 0.000 0.715 74 K HN 0.339 nan 8.250 nan 0.000 0.446 75 P HA -0.111 nan 4.420 nan 0.000 0.215 75 P C 1.130 178.392 177.300 -0.062 0.000 1.157 75 P CA 2.000 65.095 63.100 -0.007 0.000 0.868 75 P CB -0.116 31.589 31.700 0.010 0.000 0.788 76 S N -2.660 112.996 115.700 -0.072 0.000 2.631 76 S HA 0.141 4.610 4.470 -0.001 0.000 0.217 76 S C 0.662 175.103 174.600 -0.265 0.000 0.958 76 S CA 0.051 58.184 58.200 -0.112 0.000 0.920 76 S CB -1.010 62.167 63.200 -0.038 0.000 0.776 76 S HN -0.028 nan 8.310 nan 0.000 0.517 77 S N 1.174 116.607 115.700 -0.446 0.000 3.628 77 S HA -0.118 4.351 4.470 -0.001 0.000 0.373 77 S C -0.130 173.865 174.600 -1.009 0.000 0.968 77 S CA 0.920 58.470 58.200 -1.084 0.000 1.215 77 S CB -1.843 60.916 63.200 -0.735 0.000 0.912 77 S HN 0.822 nan 8.310 nan 0.000 0.495 78 T N 1.182 115.380 114.554 -0.593 0.000 2.886 78 T HA 0.731 5.081 4.350 -0.001 0.000 0.292 78 T C -0.102 174.601 174.700 0.005 0.000 1.012 78 T CA -0.010 61.910 62.100 -0.301 0.000 0.982 78 T CB 1.980 70.614 68.868 -0.391 0.000 1.018 78 T HN 0.535 nan 8.240 nan 0.000 0.451 79 A N 2.426 125.314 122.820 0.113 0.000 2.312 79 A HA 0.875 5.194 4.320 -0.001 0.000 0.328 79 A C -1.516 176.175 177.584 0.178 0.000 1.158 79 A CA -0.564 51.691 52.037 0.362 0.000 0.821 79 A CB 0.559 19.885 19.000 0.544 0.000 1.170 79 A HN 0.786 nan 8.150 nan 0.000 0.490 80 Y N -0.316 120.137 120.300 0.254 0.000 2.605 80 Y HA 0.717 5.266 4.550 -0.001 0.000 0.343 80 Y C -0.099 175.581 175.900 -0.366 0.000 1.036 80 Y CA -0.766 57.348 58.100 0.023 0.000 1.065 80 Y CB 2.430 40.881 38.460 -0.015 0.000 1.288 80 Y HN 0.728 nan 8.280 nan 0.000 0.481 81 M N 2.385 121.709 119.600 -0.460 0.000 2.238 81 M HA 0.358 4.838 4.480 -0.001 0.000 0.278 81 M C -1.907 174.148 176.300 -0.408 0.000 1.040 81 M CA -0.388 54.478 55.300 -0.723 0.000 0.969 81 M CB 1.958 33.694 32.600 -1.439 0.000 1.694 81 M HN 0.817 nan 8.290 nan 0.000 0.472 82 Q N 4.300 123.934 119.800 -0.277 0.000 2.235 82 Q HA 0.711 5.051 4.340 -0.001 0.000 0.256 82 Q C -1.990 173.884 176.000 -0.209 0.000 0.951 82 Q CA -0.721 54.962 55.803 -0.199 0.000 0.890 82 Q CB 1.721 30.376 28.738 -0.138 0.000 1.279 82 Q HN 0.848 nan 8.270 nan 0.000 0.444 83 L N 2.971 124.079 121.223 -0.190 0.000 2.349 83 L HA 0.469 4.809 4.340 -0.001 0.000 0.278 83 L C -0.441 176.370 176.870 -0.100 0.000 0.996 83 L CA -0.643 54.102 54.840 -0.159 0.000 0.825 83 L CB 1.982 43.900 42.059 -0.235 0.000 1.243 83 L HN 0.777 nan 8.230 nan 0.000 0.412 84 S N 0.304 115.961 115.700 -0.071 0.000 2.718 84 S HA 0.480 4.949 4.470 -0.001 0.000 0.300 84 S C 0.272 174.850 174.600 -0.038 0.000 1.117 84 S CA -0.691 57.475 58.200 -0.056 0.000 1.002 84 S CB 1.666 64.830 63.200 -0.060 0.000 1.092 84 S HN 0.560 nan 8.310 nan 0.000 0.542 85 S N 0.357 116.036 115.700 -0.034 0.000 3.336 85 S HA -0.124 4.345 4.470 -0.001 0.000 0.362 85 S C 0.170 174.761 174.600 -0.015 0.000 0.941 85 S CA 0.183 58.368 58.200 -0.025 0.000 1.297 85 S CB -1.894 61.289 63.200 -0.027 0.000 0.915 85 S HN 0.577 nan 8.310 nan 0.000 0.527 86 L N 1.282 122.498 121.223 -0.011 0.000 2.467 86 L HA 0.438 4.777 4.340 -0.001 0.000 0.270 86 L C 1.121 177.995 176.870 0.007 0.000 1.205 86 L CA 0.211 55.054 54.840 0.004 0.000 0.828 86 L CB 0.657 42.718 42.059 0.002 0.000 1.101 86 L HN 0.603 nan 8.230 nan 0.000 0.479 87 T N -2.672 111.894 114.554 0.019 0.000 2.841 87 T HA 0.234 4.583 4.350 -0.001 0.000 0.296 87 T C 0.757 175.471 174.700 0.022 0.000 1.166 87 T CA -0.438 61.668 62.100 0.011 0.000 1.007 87 T CB 1.494 70.364 68.868 0.004 0.000 1.253 87 T HN 0.429 nan 8.240 nan 0.000 0.511 88 S N 0.706 116.409 115.700 0.005 0.000 2.389 88 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 88 S C 1.728 176.345 174.600 0.029 0.000 1.052 88 S CA 1.679 59.882 58.200 0.005 0.000 1.053 88 S CB -0.553 62.636 63.200 -0.019 0.000 0.886 88 S HN 0.783 nan 8.310 nan 0.000 0.456 89 E N 1.008 121.226 120.200 0.031 0.000 2.463 89 E HA -0.098 4.251 4.350 -0.001 0.000 0.201 89 E C 0.689 177.344 176.600 0.090 0.000 1.045 89 E CA 0.586 57.016 56.400 0.049 0.000 0.872 89 E CB -0.290 29.433 29.700 0.038 0.000 0.797 89 E HN 0.575 nan 8.360 nan 0.000 0.538 90 D N 0.364 120.833 120.400 0.115 0.000 2.340 90 D HA 0.013 4.652 4.640 -0.001 0.000 0.220 90 D C 0.083 176.531 176.300 0.247 0.000 1.039 90 D CA 0.141 54.262 54.000 0.203 0.000 0.866 90 D CB 0.251 41.160 40.800 0.181 0.000 0.913 90 D HN -0.109 nan 8.370 nan 0.000 0.523 91 S N 0.766 116.559 115.700 0.154 0.000 2.537 91 S HA 0.430 4.899 4.470 -0.001 0.000 0.286 91 S C 0.447 175.093 174.600 0.077 0.000 1.299 91 S CA -0.165 58.118 58.200 0.139 0.000 1.067 91 S CB 1.193 64.449 63.200 0.094 0.000 0.864 91 S HN 0.411 nan 8.310 nan 0.000 0.494 92 A N 2.613 125.442 122.820 0.014 0.000 2.343 92 A HA 0.513 4.832 4.320 -0.001 0.000 0.296 92 A C -1.476 175.918 177.584 -0.317 0.000 1.020 92 A CA -0.879 51.050 52.037 -0.179 0.000 0.579 92 A CB 0.239 19.045 19.000 -0.323 0.000 1.441 92 A HN 0.660 nan 8.150 nan 0.000 0.552 93 V N 0.136 119.815 119.914 -0.392 0.000 2.427 93 V HA 0.596 4.715 4.120 -0.001 0.000 0.286 93 V C -1.179 174.509 176.094 -0.676 0.000 1.034 93 V CA -0.320 61.718 62.300 -0.437 0.000 0.893 93 V CB 0.825 32.394 31.823 -0.423 0.000 0.982 93 V HN 0.667 nan 8.190 nan 0.000 0.452 94 Y N 3.916 124.080 120.300 -0.227 0.000 2.356 94 Y HA 0.640 5.189 4.550 -0.001 0.000 0.334 94 Y C -0.303 175.546 175.900 -0.085 0.000 0.958 94 Y CA -0.712 57.368 58.100 -0.033 0.000 1.196 94 Y CB 1.123 39.647 38.460 0.107 0.000 1.137 94 Y HN 0.563 nan 8.280 nan 0.000 0.485 95 Y N 1.454 121.921 120.300 0.279 0.000 2.496 95 Y HA 0.600 5.149 4.550 -0.001 0.000 0.331 95 Y C 0.336 176.133 175.900 -0.171 0.000 1.140 95 Y CA -1.454 56.726 58.100 0.134 0.000 1.166 95 Y CB 1.117 39.744 38.460 0.277 0.000 1.249 95 Y HN 0.613 nan 8.280 nan 0.000 0.479 96 c N 0.390 118.790 118.600 -0.333 0.000 2.382 96 c HA 1.010 5.579 4.570 -0.001 0.000 0.327 96 c C -0.178 173.591 174.090 -0.535 0.000 1.250 96 c CA -0.854 54.936 56.329 -0.898 0.000 1.707 96 c CB 0.073 41.815 42.510 -1.280 0.000 2.272 96 c HN 1.001 nan 8.230 nan 0.000 0.506 97 A N 3.171 125.656 122.820 -0.557 0.000 2.498 97 A HA 0.858 5.178 4.320 -0.001 0.000 0.298 97 A C -0.665 176.813 177.584 -0.177 0.000 1.075 97 A CA -0.686 50.951 52.037 -0.667 0.000 0.714 97 A CB 1.244 19.426 19.000 -1.362 0.000 1.299 97 A HN 1.002 nan 8.150 nan 0.000 0.407 98 R N 0.130 120.590 120.500 -0.067 0.000 2.457 98 R HA 0.521 4.860 4.340 -0.001 0.000 0.284 98 R C -1.765 174.672 176.300 0.228 0.000 1.024 98 R CA -0.324 55.840 56.100 0.108 0.000 1.025 98 R CB 0.990 31.247 30.300 -0.072 0.000 1.063 98 R HN 0.753 nan 8.270 nan 0.000 0.493 99 Y N 2.212 122.611 120.300 0.165 0.000 2.338 99 Y HA 0.147 4.697 4.550 -0.001 0.000 0.333 99 Y C -0.908 175.039 175.900 0.078 0.000 0.968 99 Y CA -1.224 56.839 58.100 -0.061 0.000 1.123 99 Y CB 1.425 39.740 38.460 -0.242 0.000 1.165 99 Y HN 0.570 nan 8.280 nan 0.000 0.452 100 D N 4.965 125.084 120.400 -0.467 0.000 2.498 100 D HA -0.061 4.578 4.640 -0.001 0.000 0.229 100 D C 0.523 176.347 176.300 -0.794 0.000 1.188 100 D CA 0.425 54.197 54.000 -0.379 0.000 1.028 100 D CB -0.253 40.331 40.800 -0.361 0.000 1.087 100 D HN 0.722 nan 8.370 nan 0.000 0.510 101 Y N 2.847 122.646 120.300 -0.835 0.000 2.263 101 Y HA -0.173 4.377 4.550 -0.001 0.000 0.292 101 Y C 0.718 176.015 175.900 -1.004 0.000 1.130 101 Y CA 1.481 58.971 58.100 -1.017 0.000 1.179 101 Y CB -0.008 37.586 38.460 -1.444 0.000 0.998 101 Y HN 0.336 nan 8.280 nan 0.000 0.532 102 Y N -0.553 119.455 120.300 -0.486 0.000 2.511 102 Y HA 0.252 4.801 4.550 -0.001 0.000 0.279 102 Y C 1.760 177.427 175.900 -0.389 0.000 1.157 102 Y CA 0.245 58.084 58.100 -0.434 0.000 1.300 102 Y CB -0.218 38.081 38.460 -0.269 0.000 1.052 102 Y HN 0.125 nan 8.280 nan 0.000 0.529 103 G N -1.247 107.342 108.800 -0.352 0.000 2.887 103 G HA2 0.065 4.024 3.960 -0.001 0.000 0.210 103 G HA3 0.065 4.024 3.960 -0.001 0.000 0.210 103 G C 0.881 175.530 174.900 -0.418 0.000 1.964 103 G CA 0.034 44.948 45.100 -0.310 0.000 0.738 103 G HN 0.058 nan 8.290 nan 0.000 0.790 104 S N 0.671 116.020 115.700 -0.585 0.000 2.577 104 S HA 0.324 4.793 4.470 -0.001 0.000 0.219 104 S C 0.646 174.725 174.600 -0.868 0.000 0.962 104 S CA 0.558 58.349 58.200 -0.681 0.000 0.921 104 S CB 0.267 63.110 63.200 -0.595 0.000 0.789 104 S HN 0.645 nan 8.310 nan 0.000 0.497 105 S N 1.665 116.791 115.700 -0.956 0.000 3.697 105 S HA -0.157 4.312 4.470 -0.001 0.000 0.388 105 S C -0.604 173.603 174.600 -0.654 0.000 0.941 105 S CA 0.700 58.368 58.200 -0.887 0.000 1.247 105 S CB -1.838 61.128 63.200 -0.390 0.000 0.904 105 S HN 0.736 nan 8.310 nan 0.000 0.518 106 Y N -2.854 117.109 120.300 -0.562 0.000 2.609 106 Y HA 0.813 5.362 4.550 -0.001 0.000 0.342 106 Y C -0.555 175.217 175.900 -0.213 0.000 1.058 106 Y CA -2.616 55.354 58.100 -0.217 0.000 1.055 106 Y CB 0.528 38.951 38.460 -0.062 0.000 1.292 106 Y HN 0.001 nan 8.280 nan 0.000 0.476 107 F N 2.494 122.660 119.950 0.360 0.000 2.395 107 F HA 0.247 4.773 4.527 -0.001 0.000 0.347 107 F C 0.674 176.645 175.800 0.286 0.000 1.157 107 F CA -0.901 57.262 58.000 0.271 0.000 1.272 107 F CB 0.085 39.241 39.000 0.260 0.000 1.607 107 F HN 0.642 nan 8.300 nan 0.000 0.571 108 D N 0.573 121.138 120.400 0.275 0.000 2.077 108 D HA -0.204 4.435 4.640 -0.001 0.000 0.193 108 D C 0.014 176.209 176.300 -0.174 0.000 0.989 108 D CA 1.511 55.463 54.000 -0.079 0.000 0.831 108 D CB -0.633 40.040 40.800 -0.212 0.000 0.979 108 D HN 0.279 nan 8.370 nan 0.000 0.449 109 Y N -1.212 119.153 120.300 0.108 0.000 2.342 109 Y HA 0.443 4.992 4.550 -0.001 0.000 0.334 109 Y C -0.440 175.519 175.900 0.099 0.000 1.067 109 Y CA -1.023 57.149 58.100 0.120 0.000 1.128 109 Y CB 1.191 39.613 38.460 -0.063 0.000 1.200 109 Y HN -0.069 nan 8.280 nan 0.000 0.464 110 W N 0.760 122.117 121.300 0.095 0.000 2.781 110 W HA 0.678 5.337 4.660 -0.001 0.000 0.345 110 W C 0.236 176.804 176.519 0.082 0.000 1.085 110 W CA -1.205 56.171 57.345 0.053 0.000 1.198 110 W CB 1.473 30.903 29.460 -0.049 0.000 1.423 110 W HN 0.667 nan 8.180 nan 0.000 0.532 111 G N 0.262 109.223 108.800 0.268 0.000 2.528 111 G HA2 0.253 4.213 3.960 -0.001 0.000 0.289 111 G HA3 0.253 4.213 3.960 -0.001 0.000 0.289 111 G C 0.082 175.182 174.900 0.335 0.000 1.192 111 G CA -0.506 44.718 45.100 0.206 0.000 0.921 111 G HN 0.561 nan 8.290 nan 0.000 0.512 112 Q N -0.185 119.766 119.800 0.252 0.000 2.403 112 Q HA 0.234 4.573 4.340 -0.001 0.000 0.203 112 Q C 1.131 177.300 176.000 0.281 0.000 0.932 112 Q CA 0.432 56.400 55.803 0.276 0.000 0.945 112 Q CB 0.377 29.215 28.738 0.165 0.000 1.045 112 Q HN 1.001 nan 8.270 nan 0.000 0.511 113 G N 1.330 110.252 108.800 0.202 0.000 2.778 113 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.686 113 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.686 113 G C -0.528 174.334 174.900 -0.063 0.000 1.309 113 G CA -0.483 44.488 45.100 -0.215 0.000 0.904 113 G HN 0.109 nan 8.290 nan 0.000 0.593 114 T N 2.386 116.929 114.554 -0.019 0.000 2.771 114 T HA 0.613 4.962 4.350 -0.001 0.000 0.281 114 T C 0.560 175.297 174.700 0.062 0.000 0.982 114 T CA 0.006 62.148 62.100 0.069 0.000 0.978 114 T CB 1.304 70.264 68.868 0.153 0.000 0.930 114 T HN 0.756 nan 8.240 nan 0.000 0.447 115 T N 4.376 118.964 114.554 0.057 0.000 2.723 115 T HA 0.338 4.687 4.350 -0.001 0.000 0.297 115 T C -0.080 174.697 174.700 0.128 0.000 0.925 115 T CA -0.508 61.629 62.100 0.061 0.000 1.030 115 T CB 0.126 69.025 68.868 0.051 0.000 0.905 115 T HN 0.305 nan 8.240 nan 0.000 0.502 116 L N 4.631 125.971 121.223 0.195 0.000 2.276 116 L HA 0.488 4.827 4.340 -0.001 0.000 0.286 116 L C -0.068 176.912 176.870 0.182 0.000 1.061 116 L CA 0.271 55.244 54.840 0.222 0.000 0.807 116 L CB 0.998 43.271 42.059 0.356 0.000 1.177 116 L HN 0.509 nan 8.230 nan 0.000 0.429 117 T N 4.819 119.472 114.554 0.165 0.000 2.786 117 T HA 0.507 4.856 4.350 -0.001 0.000 0.283 117 T C -0.699 174.090 174.700 0.148 0.000 0.992 117 T CA -0.376 61.827 62.100 0.172 0.000 0.954 117 T CB 1.287 70.296 68.868 0.236 0.000 0.934 117 T HN 0.321 nan 8.240 nan 0.000 0.440 118 V N 3.360 123.339 119.914 0.108 0.000 2.347 118 V HA 0.755 4.875 4.120 -0.001 0.000 0.280 118 V C 0.061 176.170 176.094 0.024 0.000 1.021 118 V CA -0.402 61.938 62.300 0.068 0.000 0.847 118 V CB 1.234 33.089 31.823 0.053 0.000 0.990 118 V HN 0.902 nan 8.190 nan 0.000 0.444 119 S N 2.566 118.266 115.700 -0.001 0.000 2.535 119 S HA 0.368 4.837 4.470 -0.001 0.000 0.272 119 S C 0.714 175.213 174.600 -0.168 0.000 1.149 119 S CA 0.090 58.218 58.200 -0.120 0.000 0.888 119 S CB 2.140 65.209 63.200 -0.218 0.000 1.110 119 S HN 0.841 nan 8.310 nan 0.000 0.463 120 S N 2.305 117.885 115.700 -0.199 0.000 2.528 120 S HA 0.398 4.867 4.470 -0.001 0.000 0.219 120 S C 0.953 175.404 174.600 -0.247 0.000 0.985 120 S CA 0.224 58.322 58.200 -0.169 0.000 0.914 120 S CB -0.228 62.901 63.200 -0.118 0.000 0.776 120 S HN 1.054 nan 8.310 nan 0.000 0.526 121 A N 1.958 124.501 122.820 -0.461 0.000 2.346 121 A HA 0.539 4.858 4.320 -0.001 0.000 0.252 121 A C 0.412 177.747 177.584 -0.416 0.000 1.089 121 A CA -0.194 51.531 52.037 -0.521 0.000 0.797 121 A CB 0.358 18.918 19.000 -0.732 0.000 1.047 121 A HN 0.179 nan 8.150 nan 0.000 0.494 122 K N 0.149 120.461 120.400 -0.146 0.000 2.221 122 K HA 0.391 4.711 4.320 -0.001 0.000 0.243 122 K C -0.326 176.428 176.600 0.257 0.000 0.968 122 K CA -0.381 55.952 56.287 0.076 0.000 0.846 122 K CB 1.553 34.082 32.500 0.049 0.000 1.141 122 K HN 0.740 nan 8.250 nan 0.000 0.434 123 T N 2.418 117.158 114.554 0.311 0.000 2.656 123 T HA -0.018 4.331 4.350 -0.001 0.000 0.258 123 T C -0.225 174.657 174.700 0.304 0.000 1.020 123 T CA 0.960 63.265 62.100 0.342 0.000 1.191 123 T CB -0.228 68.760 68.868 0.200 0.000 1.004 123 T HN 0.350 nan 8.240 nan 0.000 0.498 124 T N 7.137 121.920 114.554 0.381 0.000 2.949 124 T HA 0.419 4.768 4.350 -0.001 0.000 0.300 124 T C -2.524 172.333 174.700 0.261 0.000 0.988 124 T CA -1.183 61.080 62.100 0.271 0.000 0.993 124 T CB 2.037 71.029 68.868 0.207 0.000 0.984 124 T HN 0.314 nan 8.240 nan 0.000 0.442 125 P HA 0.307 nan 4.420 nan 0.000 0.275 125 P C -2.671 174.636 177.300 0.012 0.000 1.228 125 P CA -1.556 61.618 63.100 0.124 0.000 0.786 125 P CB 0.248 32.044 31.700 0.160 0.000 0.927 126 P HA 0.120 nan 4.420 nan 0.000 0.274 126 P C -0.422 176.832 177.300 -0.078 0.000 1.256 126 P CA -0.208 62.865 63.100 -0.045 0.000 0.795 126 P CB 0.472 32.051 31.700 -0.202 0.000 1.038 127 S N 0.099 115.733 115.700 -0.111 0.000 2.622 127 S HA 0.301 4.770 4.470 -0.001 0.000 0.283 127 S C -0.195 174.053 174.600 -0.586 0.000 1.197 127 S CA -0.583 57.420 58.200 -0.329 0.000 1.146 127 S CB 0.057 63.108 63.200 -0.247 0.000 1.007 127 S HN 0.142 nan 8.310 nan 0.000 0.478 128 V N 4.525 124.151 119.914 -0.480 0.000 2.530 128 V HA 0.395 4.514 4.120 -0.001 0.000 0.282 128 V C -0.838 174.945 176.094 -0.518 0.000 1.048 128 V CA -0.242 61.834 62.300 -0.373 0.000 0.997 128 V CB -0.223 31.462 31.823 -0.229 0.000 0.987 128 V HN 0.689 nan 8.190 nan 0.000 0.477 129 Y N 5.010 125.317 120.300 0.012 0.000 2.477 129 Y HA 0.574 5.123 4.550 -0.002 0.000 0.347 129 Y C -2.393 173.527 175.900 0.033 0.000 0.981 129 Y CA -2.872 55.243 58.100 0.025 0.000 1.033 129 Y CB 2.422 40.902 38.460 0.032 0.000 1.245 129 Y HN 0.430 nan 8.280 nan 0.000 0.455 130 P HA 0.331 nan 4.420 nan 0.000 0.296 130 P C -1.087 176.296 177.300 0.139 0.000 1.306 130 P CA -0.290 62.897 63.100 0.145 0.000 0.818 130 P CB 1.551 33.330 31.700 0.132 0.000 0.969 131 L N 3.027 124.325 121.223 0.126 0.000 2.297 131 L HA 0.577 4.916 4.340 -0.001 0.000 0.277 131 L C 0.596 177.481 176.870 0.025 0.000 1.040 131 L CA -0.645 54.245 54.840 0.083 0.000 0.867 131 L CB 1.043 43.157 42.059 0.091 0.000 1.244 131 L HN 0.378 nan 8.230 nan 0.000 0.433 132 A N 5.304 128.141 122.820 0.028 0.000 2.312 132 A HA 0.902 5.222 4.320 -0.001 0.000 0.328 132 A C -2.124 175.467 177.584 0.011 0.000 1.158 132 A CA -1.205 50.824 52.037 -0.015 0.000 0.821 132 A CB 0.616 19.697 19.000 0.135 0.000 1.170 132 A HN 0.457 nan 8.150 nan 0.000 0.490 133 P HA 0.428 nan 4.420 nan 0.000 0.277 133 P C -0.030 177.312 177.300 0.070 0.000 1.276 133 P CA -0.100 63.014 63.100 0.024 0.000 0.788 133 P CB 0.623 32.331 31.700 0.015 0.000 1.114 134 G N -1.463 107.369 108.800 0.054 0.000 3.405 134 G HA2 0.595 4.554 3.960 -0.001 0.000 0.318 134 G HA3 0.595 4.554 3.960 -0.001 0.000 0.318 134 G C -0.331 174.597 174.900 0.048 0.000 1.597 134 G CA 0.670 45.803 45.100 0.055 0.000 1.022 134 G HN 0.892 nan 8.290 nan 0.000 0.506 142 M N 2.735 122.350 119.600 0.024 0.000 2.404 142 M HA 0.884 5.364 4.480 -0.001 0.000 0.338 142 M C -0.566 175.743 176.300 0.015 0.000 1.150 142 M CA -0.552 54.758 55.300 0.017 0.000 1.016 142 M CB 0.855 33.456 32.600 0.002 0.000 1.672 142 M HN 0.514 nan 8.290 nan 0.000 0.448 143 V N 1.987 121.905 119.914 0.008 0.000 2.628 143 V HA 0.860 4.979 4.120 -0.001 0.000 0.306 143 V C -0.082 175.946 176.094 -0.110 0.000 1.045 143 V CA -0.258 62.031 62.300 -0.020 0.000 0.905 143 V CB 2.329 34.181 31.823 0.050 0.000 0.997 143 V HN 1.103 nan 8.190 nan 0.000 0.436 144 T N 7.953 122.428 114.554 -0.131 0.000 2.771 144 T HA 0.618 4.967 4.350 -0.001 0.000 0.281 144 T C -0.361 174.191 174.700 -0.247 0.000 0.982 144 T CA -0.190 61.807 62.100 -0.172 0.000 0.978 144 T CB 0.867 69.680 68.868 -0.091 0.000 0.930 144 T HN 0.546 nan 8.240 nan 0.000 0.447 145 L N 1.892 122.907 121.223 -0.346 0.000 2.313 145 L HA 0.967 5.306 4.340 -0.001 0.000 0.268 145 L C 0.687 177.445 176.870 -0.187 0.000 1.010 145 L CA -0.949 53.684 54.840 -0.345 0.000 0.814 145 L CB 1.877 43.619 42.059 -0.527 0.000 1.304 145 L HN 0.812 nan 8.230 nan 0.000 0.441 146 G N -0.645 108.205 108.800 0.084 0.000 2.623 146 G HA2 0.528 4.487 3.960 -0.001 0.000 0.290 146 G HA3 0.528 4.487 3.960 -0.001 0.000 0.290 146 G C -2.276 172.870 174.900 0.410 0.000 1.437 146 G CA -0.323 44.971 45.100 0.323 0.000 0.798 146 G HN 0.598 nan 8.290 nan 0.000 0.488 147 c N -0.261 118.569 118.600 0.384 0.000 2.563 147 c HA 0.760 5.329 4.570 -0.001 0.000 0.314 147 c C -0.580 173.606 174.090 0.160 0.000 1.199 147 c CA -0.583 55.854 56.329 0.180 0.000 1.564 147 c CB 1.076 43.575 42.510 -0.020 0.000 2.173 147 c HN 0.796 nan 8.230 nan 0.000 0.485 148 L N 4.501 125.809 121.223 0.142 0.000 2.280 148 L HA 0.688 5.027 4.340 -0.001 0.000 0.287 148 L C -0.685 176.257 176.870 0.119 0.000 1.023 148 L CA 0.141 55.079 54.840 0.164 0.000 0.819 148 L CB 1.311 43.500 42.059 0.215 0.000 1.212 148 L HN 0.484 nan 8.230 nan 0.000 0.420 149 V N 5.776 125.759 119.914 0.115 0.000 2.277 149 V HA 0.407 4.526 4.120 -0.001 0.000 0.269 149 V C 0.043 176.269 176.094 0.221 0.000 1.036 149 V CA -0.625 61.718 62.300 0.072 0.000 0.821 149 V CB 0.675 32.492 31.823 -0.010 0.000 1.052 149 V HN 0.758 nan 8.190 nan 0.000 0.462 150 K N 3.352 123.874 120.400 0.204 0.000 2.207 150 K HA 0.645 4.964 4.320 -0.001 0.000 0.255 150 K C 0.699 177.425 176.600 0.211 0.000 0.941 150 K CA 0.115 56.543 56.287 0.236 0.000 0.825 150 K CB 1.596 34.258 32.500 0.268 0.000 1.119 150 K HN 0.865 nan 8.250 nan 0.000 0.430 151 G N 3.691 112.579 108.800 0.146 0.000 2.367 151 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.295 151 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.295 151 G C -0.785 174.190 174.900 0.125 0.000 1.019 151 G CA 1.004 46.155 45.100 0.084 0.000 1.224 151 G HN 0.662 nan 8.290 nan 0.000 0.510 152 Y N -1.474 118.878 120.300 0.088 0.000 2.621 152 Y HA 0.907 5.456 4.550 -0.001 0.000 0.334 152 Y C -0.490 175.562 175.900 0.254 0.000 1.074 152 Y CA -3.124 54.983 58.100 0.010 0.000 1.149 152 Y CB 1.577 39.875 38.460 -0.270 0.000 1.302 152 Y HN 0.627 nan 8.280 nan 0.000 0.501 153 F N 1.841 121.921 119.950 0.217 0.000 2.704 153 F HA 0.564 5.091 4.527 -0.001 0.000 0.312 153 F C -3.082 172.971 175.800 0.422 0.000 1.108 153 F CA -1.990 56.189 58.000 0.299 0.000 1.005 153 F CB 1.818 40.906 39.000 0.147 0.000 1.277 153 F HN 0.419 nan 8.300 nan 0.000 0.445 154 P HA 0.249 nan 4.420 nan 0.000 0.312 154 P C -1.157 176.086 177.300 -0.095 0.000 1.308 154 P CA -0.134 62.472 63.100 -0.823 0.000 0.743 154 P CB 0.602 31.942 31.700 -0.601 0.000 1.364 155 E N 0.123 120.136 120.200 -0.312 0.000 2.343 155 E HA 0.374 4.723 4.350 -0.001 0.000 0.269 155 E C -2.021 174.532 176.600 -0.079 0.000 1.047 155 E CA -1.604 54.665 56.400 -0.218 0.000 0.874 155 E CB -0.306 29.105 29.700 -0.481 0.000 1.033 155 E HN 0.287 nan 8.360 nan 0.000 0.409 156 P HA 0.477 nan 4.420 nan 0.000 0.319 156 P C -1.323 175.971 177.300 -0.009 0.000 1.291 156 P CA -0.718 62.371 63.100 -0.018 0.000 0.817 156 P CB 1.080 32.748 31.700 -0.052 0.000 1.349 157 V N -4.423 115.413 119.914 -0.130 0.000 3.078 157 V HA 0.822 4.941 4.120 -0.001 0.000 0.311 157 V C -0.901 175.110 176.094 -0.140 0.000 1.138 157 V CA -0.571 61.601 62.300 -0.213 0.000 1.007 157 V CB 1.477 32.963 31.823 -0.562 0.000 1.045 157 V HN 0.583 nan 8.190 nan 0.000 0.432 158 T N 2.157 116.637 114.554 -0.124 0.000 2.807 158 T HA 0.757 5.107 4.350 -0.001 0.000 0.279 158 T C -0.470 174.159 174.700 -0.119 0.000 0.993 158 T CA -0.535 61.507 62.100 -0.096 0.000 0.970 158 T CB 1.510 70.331 68.868 -0.078 0.000 0.950 158 T HN 0.828 nan 8.240 nan 0.000 0.441 159 V N 2.511 122.364 119.914 -0.101 0.000 2.555 159 V HA 0.757 4.876 4.120 -0.001 0.000 0.302 159 V C 0.149 176.163 176.094 -0.132 0.000 1.038 159 V CA -0.577 61.633 62.300 -0.150 0.000 0.887 159 V CB 2.021 33.770 31.823 -0.123 0.000 0.991 159 V HN 1.004 nan 8.190 nan 0.000 0.434 160 T N 3.021 117.436 114.554 -0.232 0.000 2.909 160 T HA 0.559 4.908 4.350 -0.001 0.000 0.299 160 T C -1.740 172.792 174.700 -0.280 0.000 1.073 160 T CA -0.353 61.665 62.100 -0.137 0.000 0.999 160 T CB 1.229 70.043 68.868 -0.089 0.000 1.098 160 T HN 0.571 nan 8.240 nan 0.000 0.477 161 W N 2.740 124.020 121.300 -0.032 0.000 2.529 161 W HA 0.446 5.105 4.660 -0.002 0.000 0.321 161 W C 0.549 177.059 176.519 -0.014 0.000 1.047 161 W CA -0.491 56.839 57.345 -0.024 0.000 1.216 161 W CB 0.640 30.081 29.460 -0.031 0.000 1.357 161 W HN 0.690 nan 8.180 nan 0.000 0.489 162 N N 1.893 120.699 118.700 0.176 0.000 2.727 162 N HA -0.246 4.493 4.740 -0.001 0.000 0.249 162 N C 0.279 175.825 175.510 0.060 0.000 1.048 162 N CA 1.600 54.718 53.050 0.113 0.000 0.714 162 N CB -1.710 36.858 38.487 0.135 0.000 0.959 162 N HN 0.535 nan 8.380 nan 0.000 0.544 163 S N -2.965 112.746 115.700 0.017 0.000 3.473 163 S HA -0.183 4.286 4.470 -0.001 0.000 0.339 163 S C 1.433 176.040 174.600 0.012 0.000 1.148 163 S CA 1.962 60.160 58.200 -0.003 0.000 0.969 163 S CB -1.414 61.787 63.200 0.001 0.000 0.936 163 S HN 1.548 nan 8.310 nan 0.000 0.530 164 G N -0.951 107.871 108.800 0.036 0.000 2.284 164 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 164 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 164 G C 0.894 175.820 174.900 0.043 0.000 1.009 164 G CA 0.519 45.640 45.100 0.035 0.000 0.625 164 G HN 0.946 nan 8.290 nan 0.000 0.501 165 S N 0.244 115.972 115.700 0.047 0.000 2.374 165 S HA 0.002 4.471 4.470 -0.001 0.000 0.227 165 S C 1.167 175.795 174.600 0.047 0.000 1.037 165 S CA 0.988 59.213 58.200 0.042 0.000 1.024 165 S CB -0.138 63.090 63.200 0.045 0.000 0.861 165 S HN 0.497 nan 8.310 nan 0.000 0.456 166 L N 2.432 123.701 121.223 0.077 0.000 2.268 166 L HA 0.271 4.610 4.340 -0.001 0.000 0.289 166 L C 0.975 177.880 176.870 0.058 0.000 1.064 166 L CA -0.259 54.621 54.840 0.066 0.000 0.824 166 L CB 1.025 43.145 42.059 0.101 0.000 1.202 166 L HN 0.295 nan 8.230 nan 0.000 0.433 167 S N -0.205 115.499 115.700 0.006 0.000 2.604 167 S HA 0.143 4.612 4.470 -0.001 0.000 0.235 167 S C 0.618 175.178 174.600 -0.066 0.000 1.043 167 S CA -0.339 57.851 58.200 -0.016 0.000 0.997 167 S CB 0.671 63.866 63.200 -0.009 0.000 0.956 167 S HN 0.409 nan 8.310 nan 0.000 0.535 168 S N 1.101 116.755 115.700 -0.077 0.000 2.462 168 S HA 0.609 5.079 4.470 -0.001 0.000 0.294 168 S C 0.746 175.257 174.600 -0.150 0.000 1.144 168 S CA 0.269 58.408 58.200 -0.101 0.000 1.088 168 S CB 0.897 64.058 63.200 -0.065 0.000 1.009 168 S HN 1.326 nan 8.310 nan 0.000 0.484 169 G N 2.259 110.938 108.800 -0.202 0.000 2.182 169 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.248 169 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.248 169 G C -0.171 174.500 174.900 -0.382 0.000 1.042 169 G CA -0.049 44.907 45.100 -0.240 0.000 0.775 169 G HN 0.690 nan 8.290 nan 0.000 0.501 170 V N 0.667 120.305 119.914 -0.460 0.000 2.398 170 V HA 0.622 4.741 4.120 -0.001 0.000 0.286 170 V C 0.024 175.769 176.094 -0.581 0.000 1.026 170 V CA -0.677 61.385 62.300 -0.396 0.000 0.868 170 V CB 1.514 33.234 31.823 -0.172 0.000 0.982 170 V HN 0.439 nan 8.190 nan 0.000 0.443 171 H N 1.625 120.594 119.070 -0.168 0.000 2.658 171 H HA 0.555 5.110 4.556 -0.001 0.000 0.337 171 H C -0.359 174.747 175.328 -0.370 0.000 1.009 171 H CA -0.359 55.489 56.048 -0.334 0.000 1.231 171 H CB 1.686 31.185 29.762 -0.440 0.000 1.508 171 H HN 0.565 nan 8.280 nan 0.000 0.517 172 T N 4.577 118.968 114.554 -0.271 0.000 2.791 172 T HA 0.294 4.643 4.350 -0.001 0.000 0.288 172 T C -0.363 174.206 174.700 -0.218 0.000 0.999 172 T CA -0.653 61.372 62.100 -0.125 0.000 0.952 172 T CB 0.092 68.961 68.868 0.002 0.000 0.938 172 T HN 0.232 nan 8.240 nan 0.000 0.444 173 F N 3.546 123.560 119.950 0.107 0.000 2.378 173 F HA 0.453 4.979 4.527 -0.002 0.000 0.319 173 F C -1.671 174.177 175.800 0.080 0.000 1.155 173 F CA -2.400 55.652 58.000 0.087 0.000 1.157 173 F CB -0.046 39.002 39.000 0.080 0.000 1.252 173 F HN 0.320 nan 8.300 nan 0.000 0.550 174 P HA 0.279 nan 4.420 nan 0.000 0.275 174 P C -1.039 176.371 177.300 0.184 0.000 1.228 174 P CA -0.467 62.733 63.100 0.167 0.000 0.786 174 P CB 0.630 32.413 31.700 0.138 0.000 0.927 175 A N 2.316 125.231 122.820 0.159 0.000 2.332 175 A HA 0.533 4.852 4.320 -0.001 0.000 0.258 175 A C 0.001 177.710 177.584 0.208 0.000 1.087 175 A CA -0.335 51.820 52.037 0.197 0.000 0.802 175 A CB 0.143 19.244 19.000 0.168 0.000 1.042 175 A HN 0.480 nan 8.150 nan 0.000 0.489 176 V N 0.148 120.185 119.914 0.205 0.000 2.540 176 V HA 0.625 4.744 4.120 -0.001 0.000 0.302 176 V C -0.420 175.743 176.094 0.115 0.000 1.035 176 V CA -0.947 61.444 62.300 0.152 0.000 0.873 176 V CB 1.269 33.146 31.823 0.089 0.000 0.992 176 V HN 0.806 nan 8.190 nan 0.000 0.428 177 L N 4.436 125.678 121.223 0.032 0.000 2.433 177 L HA 0.402 4.741 4.340 -0.001 0.000 0.284 177 L C 0.319 177.115 176.870 -0.124 0.000 1.120 177 L CA 0.854 55.570 54.840 -0.206 0.000 0.879 177 L CB -0.037 41.892 42.059 -0.218 0.000 1.232 177 L HN 0.866 nan 8.230 nan 0.000 0.454 178 Q N 3.691 123.417 119.800 -0.124 0.000 2.571 178 Q HA 0.371 4.710 4.340 -0.001 0.000 0.243 178 Q C -0.354 175.595 176.000 -0.085 0.000 1.055 178 Q CA -0.364 55.395 55.803 -0.074 0.000 0.815 178 Q CB 0.857 29.575 28.738 -0.032 0.000 1.151 178 Q HN 0.753 nan 8.270 nan 0.000 0.519 179 S N 2.637 118.282 115.700 -0.092 0.000 4.051 179 S HA -0.108 4.361 4.470 -0.001 0.000 0.447 179 S C -0.108 174.413 174.600 -0.131 0.000 0.867 179 S CA 0.586 58.732 58.200 -0.090 0.000 1.246 179 S CB -0.989 62.173 63.200 -0.063 0.000 0.825 179 S HN 0.977 nan 8.310 nan 0.000 0.579 180 D N -2.132 118.166 120.400 -0.170 0.000 2.978 180 D HA -0.198 4.442 4.640 -0.001 0.000 0.205 180 D C -0.183 175.940 176.300 -0.295 0.000 1.093 180 D CA 1.619 55.473 54.000 -0.242 0.000 1.006 180 D CB -0.607 40.047 40.800 -0.243 0.000 1.116 180 D HN 0.502 nan 8.370 nan 0.000 0.419 181 L N 0.129 121.208 121.223 -0.239 0.000 2.381 181 L HA 0.434 4.773 4.340 -0.001 0.000 0.268 181 L C -0.283 176.417 176.870 -0.284 0.000 0.997 181 L CA -1.056 53.674 54.840 -0.184 0.000 0.818 181 L CB 1.307 43.314 42.059 -0.086 0.000 1.310 181 L HN -0.159 nan 8.230 nan 0.000 0.416 182 Y N 0.849 120.997 120.300 -0.253 0.000 2.316 182 Y HA 0.651 5.200 4.550 -0.001 0.000 0.324 182 Y C 0.602 176.267 175.900 -0.391 0.000 1.267 182 Y CA -0.255 57.596 58.100 -0.415 0.000 1.311 182 Y CB 1.431 39.404 38.460 -0.810 0.000 1.267 182 Y HN 0.458 nan 8.280 nan 0.000 0.516 183 T N 3.819 118.405 114.554 0.054 0.000 2.952 183 T HA 0.632 4.981 4.350 -0.001 0.000 0.305 183 T C -1.595 173.252 174.700 0.244 0.000 1.064 183 T CA -0.724 61.478 62.100 0.170 0.000 1.008 183 T CB 1.241 70.181 68.868 0.119 0.000 1.078 183 T HN 0.617 nan 8.240 nan 0.000 0.459 184 L N 2.036 123.439 121.223 0.299 0.000 2.518 184 L HA 0.900 5.239 4.340 -0.001 0.000 0.257 184 L C -1.270 175.733 176.870 0.222 0.000 0.980 184 L CA -0.471 54.528 54.840 0.265 0.000 0.837 184 L CB 2.105 44.348 42.059 0.306 0.000 1.410 184 L HN 0.799 nan 8.230 nan 0.000 0.410 185 S N 1.484 117.331 115.700 0.246 0.000 2.588 185 S HA 0.829 5.298 4.470 -0.001 0.000 0.275 185 S C -1.099 173.728 174.600 0.379 0.000 1.130 185 S CA -0.580 57.773 58.200 0.254 0.000 0.855 185 S CB 1.908 65.219 63.200 0.186 0.000 1.116 185 S HN 0.806 nan 8.310 nan 0.000 0.472 186 S N 0.540 116.469 115.700 0.382 0.000 2.541 186 S HA 0.851 5.320 4.470 -0.001 0.000 0.280 186 S C -1.084 173.836 174.600 0.534 0.000 1.112 186 S CA -0.347 58.122 58.200 0.447 0.000 0.925 186 S CB 1.378 64.841 63.200 0.438 0.000 1.067 186 S HN 1.531 nan 8.310 nan 0.000 0.479 187 S N 1.848 117.768 115.700 0.367 0.000 2.569 187 S HA 0.849 5.318 4.470 -0.001 0.000 0.280 187 S C -1.180 173.233 174.600 -0.312 0.000 1.111 187 S CA -0.772 57.476 58.200 0.081 0.000 0.887 187 S CB 1.509 64.802 63.200 0.155 0.000 1.095 187 S HN 1.066 nan 8.310 nan 0.000 0.476 188 V N 1.229 120.722 119.914 -0.702 0.000 2.760 188 V HA 0.744 4.864 4.120 -0.001 0.000 0.309 188 V C -1.150 174.665 176.094 -0.465 0.000 1.077 188 V CA -0.147 61.694 62.300 -0.764 0.000 0.910 188 V CB 2.202 33.193 31.823 -1.386 0.000 1.008 188 V HN 1.114 nan 8.190 nan 0.000 0.424 189 T N 5.978 120.362 114.554 -0.283 0.000 2.756 189 T HA 0.598 4.947 4.350 -0.001 0.000 0.290 189 T C -0.612 173.998 174.700 -0.150 0.000 0.985 189 T CA -0.213 61.785 62.100 -0.170 0.000 0.955 189 T CB 1.221 70.045 68.868 -0.073 0.000 0.930 189 T HN 0.549 nan 8.240 nan 0.000 0.451 190 V N 5.151 124.987 119.914 -0.130 0.000 2.628 190 V HA 0.766 4.886 4.120 -0.001 0.000 0.306 190 V C -1.777 174.316 176.094 -0.001 0.000 1.045 190 V CA -1.832 60.432 62.300 -0.061 0.000 0.905 190 V CB 2.011 33.798 31.823 -0.060 0.000 0.997 190 V HN 0.802 nan 8.190 nan 0.000 0.436 191 P HA 0.111 nan 4.420 nan 0.000 0.270 191 P C -0.122 177.225 177.300 0.077 0.000 1.227 191 P CA 0.157 63.279 63.100 0.037 0.000 0.788 191 P CB 0.608 32.326 31.700 0.030 0.000 0.926 192 S N 0.349 116.093 115.700 0.073 0.000 2.642 192 S HA 0.483 4.952 4.470 -0.001 0.000 0.309 192 S C 0.655 175.297 174.600 0.071 0.000 1.125 192 S CA 0.680 58.940 58.200 0.099 0.000 1.055 192 S CB -1.357 61.892 63.200 0.083 0.000 1.157 192 S HN 0.550 nan 8.310 nan 0.000 0.513 193 S N 3.993 119.740 115.700 0.078 0.000 2.365 193 S HA 0.049 4.518 4.470 -0.001 0.000 0.126 193 S C -1.947 172.682 174.600 0.048 0.000 0.626 193 S CA -0.086 58.139 58.200 0.042 0.000 1.493 193 S CB -1.125 62.094 63.200 0.031 0.000 0.946 193 S HN 0.509 nan 8.310 nan 0.000 0.277 194 P HA 0.017 nan 4.420 nan 0.000 0.213 194 P C 0.126 177.514 177.300 0.146 0.000 1.170 194 P CA 1.198 64.363 63.100 0.108 0.000 0.893 194 P CB 0.010 31.788 31.700 0.131 0.000 0.784 195 W N 1.942 123.246 121.300 0.008 0.000 2.417 195 W HA 0.354 5.016 4.660 0.003 0.000 0.317 195 W C -1.789 174.738 176.519 0.013 0.000 1.121 195 W CA -2.002 55.352 57.345 0.014 0.000 1.208 195 W CB 0.943 30.410 29.460 0.011 0.000 1.253 195 W HN -0.024 nan 8.180 nan 0.000 0.533 196 P HA 0.048 nan 4.420 nan 0.000 0.258 196 P C 0.660 177.623 177.300 -0.563 0.000 1.416 196 P CA 0.314 62.512 63.100 -1.503 0.000 0.927 196 P CB 0.539 31.333 31.700 -1.511 0.000 1.444 197 S N 0.460 115.979 115.700 -0.301 0.000 2.351 197 S HA -0.112 4.357 4.470 -0.001 0.000 0.220 197 S C 0.912 175.466 174.600 -0.076 0.000 1.035 197 S CA 1.249 59.364 58.200 -0.141 0.000 1.031 197 S CB -0.533 62.623 63.200 -0.074 0.000 0.928 197 S HN 0.309 nan 8.310 nan 0.000 0.433 198 E N 2.586 122.777 120.200 -0.016 0.000 2.174 198 E HA 0.290 4.639 4.350 -0.001 0.000 0.282 198 E C -0.065 176.618 176.600 0.138 0.000 0.992 198 E CA -0.332 56.102 56.400 0.057 0.000 0.803 198 E CB 0.926 30.676 29.700 0.083 0.000 1.090 198 E HN 0.433 nan 8.360 nan 0.000 0.396 199 T N -0.718 113.916 114.554 0.133 0.000 2.928 199 T HA 0.238 4.587 4.350 -0.001 0.000 0.305 199 T C 0.270 175.122 174.700 0.254 0.000 1.035 199 T CA -0.596 61.625 62.100 0.201 0.000 1.145 199 T CB 0.322 69.270 68.868 0.133 0.000 0.963 199 T HN 0.132 nan 8.240 nan 0.000 0.545 200 V N 4.293 124.414 119.914 0.346 0.000 2.448 200 V HA 0.560 4.679 4.120 -0.001 0.000 0.295 200 V C 0.258 176.530 176.094 0.297 0.000 1.025 200 V CA -0.745 61.744 62.300 0.314 0.000 0.859 200 V CB 1.759 33.727 31.823 0.242 0.000 0.988 200 V HN 1.160 nan 8.190 nan 0.000 0.431 201 T N 3.487 118.192 114.554 0.252 0.000 2.881 201 T HA 0.412 4.761 4.350 -0.001 0.000 0.290 201 T C -0.393 174.255 174.700 -0.086 0.000 1.000 201 T CA -0.418 61.739 62.100 0.095 0.000 0.978 201 T CB 1.406 70.304 68.868 0.051 0.000 0.997 201 T HN 0.979 nan 8.240 nan 0.000 0.443 202 c N 3.352 121.728 118.600 -0.373 0.000 2.358 202 c HA 0.770 5.339 4.570 -0.001 0.000 0.342 202 c C -0.377 173.422 174.090 -0.485 0.000 1.234 202 c CA -0.825 54.969 56.329 -0.892 0.000 1.969 202 c CB -0.608 40.977 42.510 -1.540 0.000 2.346 202 c HN 0.937 nan 8.230 nan 0.000 0.525 203 N N 2.369 120.798 118.700 -0.453 0.000 2.407 203 N HA 0.601 5.340 4.740 -0.001 0.000 0.277 203 N C -1.298 174.058 175.510 -0.257 0.000 0.995 203 N CA -0.525 52.363 53.050 -0.270 0.000 0.903 203 N CB 2.030 40.406 38.487 -0.186 0.000 1.218 203 N HN 0.630 nan 8.380 nan 0.000 0.487 204 V N 1.239 121.027 119.914 -0.210 0.000 2.384 204 V HA 0.791 4.911 4.120 -0.001 0.000 0.287 204 V C -0.220 175.793 176.094 -0.135 0.000 1.020 204 V CA -0.794 61.393 62.300 -0.188 0.000 0.850 204 V CB 1.184 32.886 31.823 -0.202 0.000 0.987 204 V HN 0.776 nan 8.190 nan 0.000 0.436 205 A N 3.398 126.146 122.820 -0.119 0.000 2.342 205 A HA 0.740 5.059 4.320 -0.001 0.000 0.323 205 A C -0.574 176.986 177.584 -0.041 0.000 1.125 205 A CA -0.480 51.512 52.037 -0.075 0.000 0.785 205 A CB 0.788 19.743 19.000 -0.076 0.000 1.221 205 A HN 1.004 nan 8.150 nan 0.000 0.463 206 H N 4.392 123.382 119.070 -0.134 0.000 2.917 206 H HA 0.265 4.820 4.556 -0.001 0.000 0.279 206 H C -2.479 172.803 175.328 -0.076 0.000 1.211 206 H CA -1.732 54.235 56.048 -0.136 0.000 1.534 206 H CB 1.806 31.476 29.762 -0.153 0.000 1.581 206 H HN 0.377 nan 8.280 nan 0.000 0.510 207 P HA -0.241 nan 4.420 nan 0.000 0.211 207 P C 1.547 178.641 177.300 -0.344 0.000 1.181 207 P CA 2.667 65.609 63.100 -0.265 0.000 0.929 207 P CB 0.027 31.622 31.700 -0.176 0.000 0.789 208 A N -0.159 122.401 122.820 -0.434 0.000 1.923 208 A HA -0.318 4.001 4.320 -0.001 0.000 0.222 208 A C 2.331 179.772 177.584 -0.238 0.000 1.258 208 A CA 3.444 55.304 52.037 -0.294 0.000 0.670 208 A CB -1.893 16.958 19.000 -0.249 0.000 0.834 208 A HN 0.420 nan 8.150 nan 0.000 0.470 209 S N -2.492 112.976 115.700 -0.387 0.000 2.575 209 S HA 0.259 4.729 4.470 -0.001 0.000 0.215 209 S C 0.693 175.261 174.600 -0.052 0.000 0.966 209 S CA 0.972 59.128 58.200 -0.074 0.000 0.911 209 S CB -0.348 62.966 63.200 0.190 0.000 0.780 209 S HN 1.006 nan 8.310 nan 0.000 0.514 210 S N 0.736 116.363 115.700 -0.122 0.000 3.641 210 S HA -0.137 4.332 4.470 -0.001 0.000 0.346 210 S C 0.231 174.811 174.600 -0.033 0.000 1.074 210 S CA 0.987 59.143 58.200 -0.073 0.000 1.026 210 S CB -2.297 60.875 63.200 -0.047 0.000 0.908 210 S HN 0.776 nan 8.310 nan 0.000 0.479 211 T N 1.650 116.200 114.554 -0.007 0.000 2.934 211 T HA 0.569 4.918 4.350 -0.001 0.000 0.283 211 T C -0.095 174.598 174.700 -0.012 0.000 1.005 211 T CA -0.276 61.832 62.100 0.014 0.000 1.041 211 T CB 0.783 69.687 68.868 0.060 0.000 1.042 211 T HN 0.223 nan 8.240 nan 0.000 0.505 212 K N 1.979 122.363 120.400 -0.027 0.000 2.619 212 K HA 0.578 4.897 4.320 -0.001 0.000 0.251 212 K C -1.774 174.793 176.600 -0.055 0.000 0.987 212 K CA -0.606 55.652 56.287 -0.048 0.000 0.844 212 K CB 2.318 34.790 32.500 -0.046 0.000 1.237 212 K HN 0.273 nan 8.250 nan 0.000 0.447 213 V N 2.524 122.391 119.914 -0.078 0.000 2.789 213 V HA 0.386 4.506 4.120 -0.001 0.000 0.311 213 V C -1.210 174.820 176.094 -0.106 0.000 1.073 213 V CA -0.763 61.486 62.300 -0.086 0.000 0.921 213 V CB 2.271 34.033 31.823 -0.102 0.000 1.009 213 V HN 0.689 nan 8.190 nan 0.000 0.426 214 D N 3.515 123.861 120.400 -0.090 0.000 2.362 214 D HA 0.597 5.236 4.640 -0.001 0.000 0.247 214 D C -0.773 175.478 176.300 -0.081 0.000 1.050 214 D CA -0.622 53.322 54.000 -0.094 0.000 0.839 214 D CB 2.497 43.258 40.800 -0.065 0.000 1.283 214 D HN 0.261 nan 8.370 nan 0.000 0.477 215 K N 1.261 121.603 120.400 -0.097 0.000 2.565 215 K HA 0.253 4.573 4.320 -0.001 0.000 0.249 215 K C -1.044 175.544 176.600 -0.020 0.000 0.958 215 K CA -0.693 55.559 56.287 -0.057 0.000 0.806 215 K CB 1.767 34.219 32.500 -0.081 0.000 1.194 215 K HN 0.191 nan 8.250 nan 0.000 0.434 216 K N 3.924 124.345 120.400 0.036 0.000 2.234 216 K HA 0.371 4.691 4.320 -0.001 0.000 0.282 216 K C -0.654 176.036 176.600 0.151 0.000 1.039 216 K CA -0.520 55.825 56.287 0.096 0.000 0.928 216 K CB 0.530 33.089 32.500 0.099 0.000 1.039 216 K HN 0.466 nan 8.250 nan 0.000 0.470 217 I N 5.138 125.842 120.570 0.223 0.000 2.322 217 I HA 0.125 4.295 4.170 -0.001 0.000 0.292 217 I C -0.451 175.944 176.117 0.463 0.000 1.060 217 I CA -0.085 61.374 61.300 0.264 0.000 1.309 217 I CB 1.156 39.260 38.000 0.172 0.000 1.415 217 I HN 0.333 nan 8.210 nan 0.000 0.492 218 V N 9.028 129.170 119.914 0.380 0.000 2.715 218 V HA 0.673 4.793 4.120 -0.001 0.000 0.310 218 V C -2.247 174.105 176.094 0.429 0.000 1.054 218 V CA -2.269 60.263 62.300 0.387 0.000 0.928 218 V CB 2.222 34.162 31.823 0.195 0.000 1.007 218 V HN 0.519 nan 8.190 nan 0.000 0.437 219 P HA 0.390 nan 4.420 nan 0.000 0.266 219 P C -0.618 176.804 177.300 0.203 0.000 1.195 219 P CA 0.057 63.373 63.100 0.361 0.000 0.768 219 P CB 0.352 32.116 31.700 0.107 0.000 0.838 220 R N 0.000 120.610 120.500 0.183 0.000 2.786 220 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 220 R CA 0.000 56.170 56.100 0.116 0.000 0.921 220 R CB 0.000 30.361 30.300 0.102 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535