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 1ydg_1_C DATA FIRST_RESID 2 DATA SEQUENCE TAPVKLAIVF YSSTGTGYAM AQEAAEAGRA AGAEVRLLKV RETAPQDVID DATA SEQUENCE GQDAWKANIE AMKDVPEATP ADLEWAEAIV FSSPTRFGGA TSQMRAFIDT DATA SEQUENCE LGGLWSSGKL ANKTFSAMTS AQNVNGGQET TLQTLYMTAM HWGAVLTPPG DATA SEQUENCE YTDEVIFKSG GNPYGASVTA NGQPLLENDR ASIRHQVRRQ VELTAKLLEG DATA SEQUENCE GS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 A N 3.543 126.366 122.820 0.005 0.000 2.492 3 A HA 0.547 4.866 4.320 -0.001 0.000 0.254 3 A C -2.218 175.365 177.584 -0.001 0.000 1.091 3 A CA -0.598 51.444 52.037 0.007 0.000 0.768 3 A CB -0.682 18.320 19.000 0.003 0.000 1.028 3 A HN 0.246 nan 8.150 nan 0.000 0.498 4 P HA 0.103 nan 4.420 nan 0.000 0.264 4 P C -0.158 177.127 177.300 -0.024 0.000 1.179 4 P CA -0.203 62.902 63.100 0.009 0.000 0.763 4 P CB 0.263 31.987 31.700 0.039 0.000 0.806 5 V N 3.927 123.821 119.914 -0.033 0.000 2.644 5 V HA -0.123 3.997 4.120 -0.001 0.000 0.305 5 V C 0.957 176.990 176.094 -0.103 0.000 1.053 5 V CA 0.721 62.978 62.300 -0.071 0.000 1.186 5 V CB -0.440 31.357 31.823 -0.043 0.000 0.895 5 V HN 0.457 nan 8.190 nan 0.000 0.490 6 K N 5.162 125.400 120.400 -0.269 0.000 2.273 6 K HA 0.425 4.744 4.320 -0.001 0.000 0.287 6 K C -0.659 175.744 176.600 -0.328 0.000 1.089 6 K CA -0.467 55.488 56.287 -0.554 0.000 0.909 6 K CB 0.859 32.489 32.500 -1.449 0.000 1.123 6 K HN 0.420 nan 8.250 nan 0.000 0.473 7 L N 2.960 124.201 121.223 0.030 0.000 2.305 7 L HA 0.479 4.819 4.340 -0.001 0.000 0.284 7 L C -0.946 176.128 176.870 0.338 0.000 1.013 7 L CA -0.322 54.602 54.840 0.140 0.000 0.819 7 L CB 1.290 43.414 42.059 0.109 0.000 1.227 7 L HN 0.658 nan 8.230 nan 0.000 0.417 8 A N 6.516 129.532 122.820 0.327 0.000 2.260 8 A HA 0.722 5.041 4.320 -0.001 0.000 0.314 8 A C -0.585 177.156 177.584 0.262 0.000 1.257 8 A CA -0.366 51.882 52.037 0.351 0.000 0.871 8 A CB 0.141 19.385 19.000 0.408 0.000 1.166 8 A HN 0.698 nan 8.150 nan 0.000 0.522 9 I N 3.514 124.220 120.570 0.226 0.000 2.359 9 I HA 0.273 4.443 4.170 -0.001 0.000 0.284 9 I C -0.690 175.575 176.117 0.246 0.000 1.018 9 I CA -0.420 61.008 61.300 0.214 0.000 1.173 9 I CB 1.619 39.715 38.000 0.160 0.000 1.326 9 I HN 0.292 nan 8.210 nan 0.000 0.462 10 V N 7.645 127.702 119.914 0.239 0.000 2.347 10 V HA 0.479 4.599 4.120 -0.001 0.000 0.280 10 V C -0.406 175.715 176.094 0.044 0.000 1.021 10 V CA -0.585 61.734 62.300 0.032 0.000 0.847 10 V CB 0.941 32.689 31.823 -0.125 0.000 0.990 10 V HN 0.529 nan 8.190 nan 0.000 0.444 11 F N 4.271 124.150 119.950 -0.118 0.000 2.576 11 F HA 0.765 5.292 4.527 0.000 0.000 0.313 11 F C -1.305 174.455 175.800 -0.067 0.000 1.078 11 F CA -1.442 56.516 58.000 -0.069 0.000 0.921 11 F CB 1.379 40.364 39.000 -0.025 0.000 1.232 11 F HN 0.446 nan 8.300 nan 0.000 0.459 12 Y N 1.976 122.208 120.300 -0.114 0.000 2.361 12 Y HA 0.663 5.213 4.550 -0.000 0.000 0.332 12 Y C -0.682 175.277 175.900 0.099 0.000 1.101 12 Y CA -0.565 57.448 58.100 -0.146 0.000 1.137 12 Y CB 1.648 40.038 38.460 -0.118 0.000 1.207 12 Y HN 0.894 nan 8.280 nan 0.000 0.463 13 S N 3.142 118.265 115.700 -0.962 0.000 2.614 13 S HA 0.405 4.875 4.470 -0.001 0.000 0.275 13 S C -0.273 173.782 174.600 -0.908 0.000 1.161 13 S CA -0.451 57.380 58.200 -0.615 0.000 0.969 13 S CB 1.421 64.604 63.200 -0.029 0.000 1.059 13 S HN 0.834 nan 8.310 nan 0.000 0.482 14 S N 2.159 117.446 115.700 -0.688 0.000 2.325 14 S HA -0.021 4.448 4.470 -0.001 0.000 0.214 14 S C 1.788 176.150 174.600 -0.397 0.000 1.031 14 S CA 1.550 59.290 58.200 -0.767 0.000 0.972 14 S CB -0.270 62.275 63.200 -1.093 0.000 0.908 14 S HN 0.947 nan 8.310 nan 0.000 0.453 15 T N -2.321 112.077 114.554 -0.259 0.000 3.054 15 T HA 0.537 4.887 4.350 -0.001 0.000 0.255 15 T C 1.192 175.880 174.700 -0.019 0.000 1.035 15 T CA 0.745 62.793 62.100 -0.087 0.000 0.941 15 T CB 0.867 69.689 68.868 -0.077 0.000 1.026 15 T HN 0.567 nan 8.240 nan 0.000 0.533 16 G N 0.570 109.361 108.800 -0.015 0.000 2.336 16 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.194 16 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.194 16 G C 0.978 175.895 174.900 0.028 0.000 0.999 16 G CA 0.295 45.435 45.100 0.068 0.000 0.669 16 G HN 0.407 nan 8.290 nan 0.000 0.482 17 T N 1.062 115.605 114.554 -0.018 0.000 2.652 17 T HA 0.026 4.376 4.350 -0.001 0.000 0.267 17 T C 2.498 177.170 174.700 -0.046 0.000 1.039 17 T CA 2.500 64.579 62.100 -0.036 0.000 1.153 17 T CB -0.757 68.089 68.868 -0.037 0.000 0.863 17 T HN 0.917 nan 8.240 nan 0.000 0.428 18 G N 0.067 108.854 108.800 -0.022 0.000 2.422 18 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 18 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 18 G C 1.417 176.206 174.900 -0.185 0.000 1.146 18 G CA 0.688 45.778 45.100 -0.017 0.000 0.769 18 G HN 0.468 nan 8.290 nan 0.000 0.547 19 Y N 2.200 122.310 120.300 -0.316 0.000 2.128 19 Y HA -0.068 4.482 4.550 0.000 0.000 0.284 19 Y C 2.880 178.512 175.900 -0.446 0.000 1.154 19 Y CA 0.986 58.749 58.100 -0.561 0.000 1.149 19 Y CB -0.837 37.514 38.460 -0.181 0.000 0.976 19 Y HN 0.254 nan 8.280 nan 0.000 0.505 20 A N 0.148 122.780 122.820 -0.313 0.000 1.877 20 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 20 A C 2.427 179.851 177.584 -0.267 0.000 1.186 20 A CA 2.170 54.012 52.037 -0.325 0.000 0.620 20 A CB -0.858 18.026 19.000 -0.192 0.000 0.822 20 A HN 0.547 nan 8.150 nan 0.000 0.443 21 M N -0.578 118.898 119.600 -0.207 0.000 2.080 21 M HA -0.173 4.306 4.480 -0.001 0.000 0.260 21 M C 2.512 178.696 176.300 -0.194 0.000 1.068 21 M CA 1.607 56.812 55.300 -0.158 0.000 1.109 21 M CB -0.398 32.141 32.600 -0.102 0.000 1.342 21 M HN 0.485 nan 8.290 nan 0.000 0.405 22 A N -0.269 122.360 122.820 -0.317 0.000 1.930 22 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 22 A C 1.970 179.397 177.584 -0.263 0.000 1.175 22 A CA 1.361 53.201 52.037 -0.328 0.000 0.627 22 A CB -0.608 17.963 19.000 -0.716 0.000 0.815 22 A HN 0.558 nan 8.150 nan 0.000 0.443 23 Q N -0.926 118.673 119.800 -0.336 0.000 2.050 23 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 23 Q C 2.109 178.012 176.000 -0.161 0.000 0.980 23 Q CA 1.686 57.337 55.803 -0.253 0.000 0.840 23 Q CB -0.172 28.342 28.738 -0.373 0.000 0.898 23 Q HN 0.724 nan 8.270 nan 0.000 0.424 24 E N 0.742 120.847 120.200 -0.158 0.000 2.058 24 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 24 E C 1.790 178.348 176.600 -0.069 0.000 0.997 24 E CA 1.468 57.807 56.400 -0.102 0.000 0.801 24 E CB -0.266 29.378 29.700 -0.093 0.000 0.746 24 E HN 0.355 nan 8.360 nan 0.000 0.450 25 A N 0.710 123.488 122.820 -0.071 0.000 1.908 25 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 25 A C 2.446 180.018 177.584 -0.021 0.000 1.181 25 A CA 2.339 54.352 52.037 -0.039 0.000 0.627 25 A CB -1.106 17.875 19.000 -0.031 0.000 0.818 25 A HN 0.397 nan 8.150 nan 0.000 0.445 26 A N -0.343 122.461 122.820 -0.027 0.000 1.902 26 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 26 A C 1.918 179.500 177.584 -0.002 0.000 1.181 26 A CA 1.647 53.685 52.037 0.001 0.000 0.623 26 A CB -0.545 18.456 19.000 0.002 0.000 0.818 26 A HN 0.645 nan 8.150 nan 0.000 0.443 27 E N -0.185 120.001 120.200 -0.024 0.000 2.058 27 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 27 E C 2.341 178.937 176.600 -0.008 0.000 0.997 27 E CA 1.029 57.418 56.400 -0.018 0.000 0.801 27 E CB -0.335 29.345 29.700 -0.033 0.000 0.746 27 E HN 0.611 nan 8.360 nan 0.000 0.450 28 A N 1.172 123.985 122.820 -0.011 0.000 1.908 28 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 28 A C 2.408 179.993 177.584 0.002 0.000 1.181 28 A CA 1.911 53.945 52.037 -0.005 0.000 0.627 28 A CB -1.157 17.837 19.000 -0.010 0.000 0.818 28 A HN 0.378 nan 8.150 nan 0.000 0.445 29 G N -0.924 107.881 108.800 0.008 0.000 2.394 29 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.215 29 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.215 29 G C 1.764 176.681 174.900 0.027 0.000 1.165 29 G CA 0.761 45.873 45.100 0.020 0.000 0.784 29 G HN 0.546 nan 8.290 nan 0.000 0.535 30 R N 0.521 121.038 120.500 0.029 0.000 2.083 30 R HA -0.036 4.303 4.340 -0.001 0.000 0.237 30 R C 3.026 179.339 176.300 0.021 0.000 1.137 30 R CA 1.276 57.395 56.100 0.030 0.000 0.951 30 R CB -0.472 29.844 30.300 0.026 0.000 0.851 30 R HN 0.334 nan 8.270 nan 0.000 0.434 31 A N 1.116 123.944 122.820 0.014 0.000 1.978 31 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 31 A C 2.149 179.741 177.584 0.013 0.000 1.170 31 A CA 1.748 53.792 52.037 0.011 0.000 0.636 31 A CB -0.456 18.549 19.000 0.007 0.000 0.810 31 A HN 0.423 nan 8.150 nan 0.000 0.448 32 A N -1.997 120.830 122.820 0.012 0.000 2.238 32 A HA 0.420 4.740 4.320 -0.001 0.000 0.208 32 A C 1.720 179.311 177.584 0.013 0.000 1.177 32 A CA 1.150 53.193 52.037 0.010 0.000 0.804 32 A CB -0.910 18.093 19.000 0.004 0.000 0.823 32 A HN 1.883 nan 8.150 nan 0.000 0.482 33 G N -2.195 106.616 108.800 0.018 0.000 2.157 33 G HA2 0.100 4.060 3.960 -0.001 0.000 0.239 33 G HA3 0.100 4.060 3.960 -0.001 0.000 0.239 33 G C 0.429 175.346 174.900 0.027 0.000 0.982 33 G CA 0.240 45.353 45.100 0.021 0.000 0.650 33 G HN 1.534 nan 8.290 nan 0.000 0.527 34 A N -0.134 122.706 122.820 0.033 0.000 2.304 34 A HA 0.677 4.996 4.320 -0.001 0.000 0.271 34 A C 0.436 178.068 177.584 0.081 0.000 1.091 34 A CA 0.444 52.508 52.037 0.045 0.000 0.812 34 A CB 0.548 19.575 19.000 0.044 0.000 1.056 34 A HN 0.657 nan 8.150 nan 0.000 0.489 35 E N 0.935 121.206 120.200 0.119 0.000 2.229 35 E HA 0.478 4.828 4.350 -0.001 0.000 0.283 35 E C -1.346 175.441 176.600 0.311 0.000 1.030 35 E CA -0.358 56.168 56.400 0.209 0.000 0.836 35 E CB 0.762 30.635 29.700 0.289 0.000 1.068 35 E HN 0.353 nan 8.360 nan 0.000 0.401 36 V N 5.599 125.657 119.914 0.240 0.000 2.495 36 V HA 0.432 4.552 4.120 -0.001 0.000 0.298 36 V C -0.162 176.031 176.094 0.166 0.000 1.031 36 V CA -0.797 61.637 62.300 0.224 0.000 0.871 36 V CB 1.676 33.575 31.823 0.127 0.000 0.988 36 V HN 0.685 nan 8.190 nan 0.000 0.432 37 R N 3.588 124.198 120.500 0.183 0.000 2.310 37 R HA 0.565 4.905 4.340 -0.001 0.000 0.324 37 R C -1.156 175.209 176.300 0.108 0.000 0.955 37 R CA -0.776 55.353 56.100 0.049 0.000 0.830 37 R CB 1.815 32.061 30.300 -0.090 0.000 1.154 37 R HN 0.539 nan 8.270 nan 0.000 0.458 38 L N 5.251 126.531 121.223 0.095 0.000 2.264 38 L HA 0.478 4.818 4.340 -0.001 0.000 0.289 38 L C -1.399 175.568 176.870 0.162 0.000 1.044 38 L CA -0.092 54.844 54.840 0.159 0.000 0.807 38 L CB 0.834 42.984 42.059 0.152 0.000 1.192 38 L HN 0.533 nan 8.230 nan 0.000 0.425 39 L N 5.657 126.989 121.223 0.183 0.000 2.464 39 L HA 0.516 4.856 4.340 -0.001 0.000 0.266 39 L C -0.701 175.995 176.870 -0.291 0.000 0.965 39 L CA -0.867 53.959 54.840 -0.023 0.000 0.833 39 L CB 2.030 44.042 42.059 -0.078 0.000 1.296 39 L HN 0.596 nan 8.230 nan 0.000 0.405 40 K N 1.833 121.944 120.400 -0.482 0.000 2.118 40 K HA 0.622 4.942 4.320 -0.001 0.000 0.267 40 K C -0.657 175.557 176.600 -0.643 0.000 0.991 40 K CA -0.781 54.939 56.287 -0.944 0.000 0.916 40 K CB 1.946 34.017 32.500 -0.715 0.000 1.041 40 K HN 0.196 nan 8.250 nan 0.000 0.455 41 V N 3.162 122.703 119.914 -0.622 0.000 2.555 41 V HA 0.075 4.195 4.120 -0.001 0.000 0.286 41 V C 0.759 176.762 176.094 -0.151 0.000 1.044 41 V CA -0.473 61.606 62.300 -0.369 0.000 1.026 41 V CB 0.752 32.464 31.823 -0.185 0.000 0.981 41 V HN 0.791 nan 8.190 nan 0.000 0.480 42 R N 3.250 123.682 120.500 -0.114 0.000 2.504 42 R HA -0.028 4.312 4.340 -0.001 0.000 0.291 42 R C 0.148 176.480 176.300 0.054 0.000 0.974 42 R CA -0.216 55.866 56.100 -0.030 0.000 1.077 42 R CB 0.279 30.575 30.300 -0.006 0.000 0.926 42 R HN 0.760 nan 8.270 nan 0.000 0.407 43 E N 2.632 122.885 120.200 0.088 0.000 2.257 43 E HA -0.006 4.343 4.350 -0.001 0.000 0.278 43 E C 0.163 176.814 176.600 0.084 0.000 1.049 43 E CA 0.275 56.781 56.400 0.177 0.000 0.876 43 E CB 1.072 30.882 29.700 0.183 0.000 1.035 43 E HN 0.653 nan 8.360 nan 0.000 0.419 44 T N 1.130 115.728 114.554 0.072 0.000 3.010 44 T HA 0.459 4.809 4.350 -0.001 0.000 0.257 44 T C 0.766 175.484 174.700 0.030 0.000 1.020 44 T CA 0.056 62.173 62.100 0.028 0.000 0.938 44 T CB 0.305 69.176 68.868 0.004 0.000 1.049 44 T HN 0.410 nan 8.240 nan 0.000 0.522 45 A N 3.041 125.904 122.820 0.073 0.000 2.425 45 A HA 0.575 4.895 4.320 -0.001 0.000 0.242 45 A C -2.257 175.300 177.584 -0.044 0.000 1.077 45 A CA -1.216 50.855 52.037 0.057 0.000 0.781 45 A CB -0.379 18.731 19.000 0.184 0.000 1.020 45 A HN 0.294 nan 8.150 nan 0.000 0.494 46 P HA 0.135 nan 4.420 nan 0.000 0.268 46 P C 0.260 177.476 177.300 -0.141 0.000 1.205 46 P CA -0.019 63.037 63.100 -0.074 0.000 0.771 46 P CB 0.580 32.255 31.700 -0.042 0.000 0.858 47 Q N 2.288 122.010 119.800 -0.129 0.000 2.291 47 Q HA -0.174 4.166 4.340 -0.001 0.000 0.205 47 Q C 1.361 177.271 176.000 -0.151 0.000 0.970 47 Q CA 1.718 57.422 55.803 -0.164 0.000 0.876 47 Q CB -0.436 28.230 28.738 -0.121 0.000 0.935 47 Q HN 0.509 nan 8.270 nan 0.000 0.455 48 D N -1.426 118.912 120.400 -0.104 0.000 2.149 48 D HA -0.123 4.517 4.640 -0.001 0.000 0.201 48 D C 1.568 177.818 176.300 -0.083 0.000 0.972 48 D CA 1.124 55.078 54.000 -0.077 0.000 0.835 48 D CB -0.277 40.496 40.800 -0.044 0.000 0.966 48 D HN 0.246 nan 8.370 nan 0.000 0.476 49 V N 1.311 121.165 119.914 -0.099 0.000 2.453 49 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 49 V C 2.745 178.710 176.094 -0.215 0.000 1.048 49 V CA 0.970 63.224 62.300 -0.076 0.000 1.049 49 V CB -0.409 31.405 31.823 -0.015 0.000 0.672 49 V HN 0.157 nan 8.190 nan 0.000 0.457 50 I N 0.258 120.542 120.570 -0.477 0.000 2.315 50 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 50 I C 1.870 177.769 176.117 -0.364 0.000 1.117 50 I CA 1.355 62.164 61.300 -0.818 0.000 1.404 50 I CB -0.423 37.040 38.000 -0.896 0.000 1.071 50 I HN 0.275 nan 8.210 nan 0.000 0.419 51 D N 0.876 121.144 120.400 -0.221 0.000 2.378 51 D HA -0.052 4.587 4.640 -0.001 0.000 0.227 51 D C 1.852 178.122 176.300 -0.051 0.000 1.012 51 D CA 0.671 54.600 54.000 -0.118 0.000 0.905 51 D CB -0.131 40.613 40.800 -0.094 0.000 0.895 51 D HN 0.374 nan 8.370 nan 0.000 0.532 52 G N -0.540 108.245 108.800 -0.026 0.000 3.088 52 G HA2 0.005 3.965 3.960 -0.001 0.000 0.217 52 G HA3 0.005 3.965 3.960 -0.001 0.000 0.217 52 G C 0.412 175.357 174.900 0.074 0.000 1.159 52 G CA -0.158 44.958 45.100 0.027 0.000 0.760 52 G HN 0.124 nan 8.290 nan 0.000 0.550 53 Q N 0.463 120.323 119.800 0.099 0.000 2.414 53 Q HA 0.169 4.508 4.340 -0.001 0.000 0.256 53 Q C -0.534 175.553 176.000 0.146 0.000 0.974 53 Q CA -0.566 55.340 55.803 0.173 0.000 0.723 53 Q CB 1.853 30.805 28.738 0.355 0.000 1.281 53 Q HN 0.050 nan 8.270 nan 0.000 0.470 54 D N 1.454 121.910 120.400 0.094 0.000 2.224 54 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 54 D C 1.624 177.980 176.300 0.094 0.000 0.965 54 D CA 0.908 54.948 54.000 0.068 0.000 0.852 54 D CB 0.303 41.128 40.800 0.042 0.000 0.947 54 D HN 0.615 nan 8.370 nan 0.000 0.494 55 A N 0.726 123.615 122.820 0.114 0.000 1.933 55 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 55 A C 2.056 179.749 177.584 0.181 0.000 1.175 55 A CA 0.946 53.051 52.037 0.113 0.000 0.628 55 A CB -0.929 18.121 19.000 0.083 0.000 0.814 55 A HN 0.297 nan 8.150 nan 0.000 0.444 56 W N 1.136 122.435 121.300 -0.001 0.000 2.355 56 W HA -0.105 4.555 4.660 -0.001 0.000 0.309 56 W C 1.994 178.504 176.519 -0.015 0.000 1.206 56 W CA 1.729 59.070 57.345 -0.006 0.000 1.284 56 W CB -0.587 28.878 29.460 0.009 0.000 1.145 56 W HN 0.315 nan 8.180 nan 0.000 0.502 57 K N -0.150 120.333 120.400 0.138 0.000 2.063 57 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 57 K C 2.219 178.843 176.600 0.040 0.000 1.048 57 K CA 1.887 58.174 56.287 0.000 0.000 0.928 57 K CB -0.618 31.860 32.500 -0.035 0.000 0.713 57 K HN 0.106 nan 8.250 nan 0.000 0.442 58 A N 1.621 124.481 122.820 0.067 0.000 1.898 58 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 58 A C 1.913 179.531 177.584 0.056 0.000 1.181 58 A CA 1.921 53.989 52.037 0.052 0.000 0.620 58 A CB -0.665 18.367 19.000 0.054 0.000 0.819 58 A HN 0.349 nan 8.150 nan 0.000 0.442 59 N N -0.011 118.741 118.700 0.086 0.000 2.166 59 N HA -0.088 4.652 4.740 -0.001 0.000 0.186 59 N C 1.449 176.964 175.510 0.008 0.000 1.019 59 N CA 1.502 54.588 53.050 0.061 0.000 0.856 59 N CB -0.411 38.118 38.487 0.071 0.000 0.993 59 N HN 0.513 nan 8.380 nan 0.000 0.426 60 I N 0.184 120.788 120.570 0.056 0.000 2.163 60 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 60 I C 2.304 178.397 176.117 -0.041 0.000 1.085 60 I CA 1.438 62.740 61.300 0.003 0.000 1.347 60 I CB -0.293 37.715 38.000 0.012 0.000 1.044 60 I HN 0.292 nan 8.210 nan 0.000 0.408 61 E N 1.203 121.391 120.200 -0.019 0.000 2.072 61 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 61 E C 2.128 178.716 176.600 -0.020 0.000 0.985 61 E CA 1.513 57.900 56.400 -0.021 0.000 0.801 61 E CB -0.198 29.498 29.700 -0.007 0.000 0.750 61 E HN 0.407 nan 8.360 nan 0.000 0.452 62 A N 0.543 123.359 122.820 -0.006 0.000 1.958 62 A HA -0.203 4.117 4.320 -0.001 0.000 0.221 62 A C 2.047 179.607 177.584 -0.041 0.000 1.178 62 A CA 1.971 54.024 52.037 0.025 0.000 0.642 62 A CB -0.561 18.494 19.000 0.092 0.000 0.816 62 A HN 0.401 nan 8.150 nan 0.000 0.453 63 M N -0.113 119.363 119.600 -0.207 0.000 2.530 63 M HA 0.037 4.517 4.480 -0.001 0.000 0.231 63 M C 1.506 177.720 176.300 -0.144 0.000 1.180 63 M CA 0.539 55.642 55.300 -0.328 0.000 0.985 63 M CB 0.002 32.301 32.600 -0.502 0.000 1.623 63 M HN 0.586 nan 8.290 nan 0.000 0.475 64 K N 0.006 120.360 120.400 -0.076 0.000 2.152 64 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 64 K C 0.356 176.933 176.600 -0.038 0.000 1.048 64 K CA 1.444 57.700 56.287 -0.052 0.000 0.933 64 K CB -0.127 32.353 32.500 -0.032 0.000 0.721 64 K HN 0.228 nan 8.250 nan 0.000 0.447 65 D N 1.334 121.723 120.400 -0.018 0.000 2.325 65 D HA 0.076 4.715 4.640 -0.001 0.000 0.225 65 D C -0.369 175.933 176.300 0.004 0.000 1.096 65 D CA 0.044 54.041 54.000 -0.005 0.000 0.844 65 D CB 0.529 41.336 40.800 0.012 0.000 0.925 65 D HN -0.015 nan 8.370 nan 0.000 0.513 66 V N 2.953 122.862 119.914 -0.008 0.000 2.432 66 V HA 0.192 4.312 4.120 -0.001 0.000 0.271 66 V C -2.018 174.052 176.094 -0.040 0.000 1.046 66 V CA -1.498 60.808 62.300 0.011 0.000 0.945 66 V CB 1.271 33.116 31.823 0.036 0.000 0.992 66 V HN -0.085 nan 8.190 nan 0.000 0.471 67 P HA 0.169 nan 4.420 nan 0.000 0.274 67 P C -0.278 176.955 177.300 -0.112 0.000 1.231 67 P CA -0.408 62.651 63.100 -0.068 0.000 0.790 67 P CB 0.612 32.274 31.700 -0.063 0.000 0.951 68 E N 1.384 121.514 120.200 -0.118 0.000 2.344 68 E HA 0.337 4.687 4.350 -0.001 0.000 0.270 68 E C -0.254 176.242 176.600 -0.172 0.000 1.021 68 E CA -0.661 55.644 56.400 -0.159 0.000 0.887 68 E CB 0.439 30.073 29.700 -0.110 0.000 0.997 68 E HN 0.480 nan 8.360 nan 0.000 0.429 69 A N 3.675 126.316 122.820 -0.298 0.000 2.498 69 A HA 0.278 4.598 4.320 -0.001 0.000 0.239 69 A C 0.163 177.668 177.584 -0.131 0.000 1.068 69 A CA 0.361 52.192 52.037 -0.344 0.000 0.766 69 A CB 0.320 18.825 19.000 -0.825 0.000 1.003 69 A HN 0.698 nan 8.150 nan 0.000 0.497 70 T N -0.691 113.926 114.554 0.106 0.000 2.883 70 T HA 0.632 4.982 4.350 -0.001 0.000 0.296 70 T C -2.489 172.426 174.700 0.358 0.000 1.117 70 T CA -1.528 60.737 62.100 0.275 0.000 1.006 70 T CB 1.642 70.578 68.868 0.114 0.000 1.191 70 T HN 0.194 nan 8.240 nan 0.000 0.508 71 P HA -0.046 nan 4.420 nan 0.000 0.216 71 P C 1.742 179.118 177.300 0.126 0.000 1.150 71 P CA 1.703 64.870 63.100 0.112 0.000 0.843 71 P CB -0.314 31.390 31.700 0.007 0.000 0.787 72 A N 0.158 123.046 122.820 0.113 0.000 1.958 72 A HA -0.277 4.042 4.320 -0.001 0.000 0.221 72 A C 2.029 179.714 177.584 0.168 0.000 1.178 72 A CA 2.241 54.344 52.037 0.110 0.000 0.642 72 A CB -1.433 17.608 19.000 0.067 0.000 0.816 72 A HN 0.150 nan 8.150 nan 0.000 0.453 73 D N -0.026 120.479 120.400 0.175 0.000 2.117 73 D HA -0.107 4.533 4.640 -0.001 0.000 0.197 73 D C 1.973 178.498 176.300 0.376 0.000 0.987 73 D CA 1.155 55.293 54.000 0.230 0.000 0.829 73 D CB -0.263 40.632 40.800 0.158 0.000 0.961 73 D HN 0.483 nan 8.370 nan 0.000 0.460 74 L N 0.720 122.129 121.223 0.310 0.000 2.156 74 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 74 L C 2.510 179.483 176.870 0.172 0.000 1.095 74 L CA 0.799 55.794 54.840 0.257 0.000 0.770 74 L CB -0.456 41.719 42.059 0.192 0.000 0.914 74 L HN 0.036 nan 8.230 nan 0.000 0.439 75 E N 0.128 120.420 120.200 0.153 0.000 2.110 75 E HA -0.284 4.065 4.350 -0.001 0.000 0.193 75 E C 2.157 178.855 176.600 0.165 0.000 0.988 75 E CA 1.498 57.966 56.400 0.113 0.000 0.804 75 E CB -0.207 29.550 29.700 0.095 0.000 0.745 75 E HN 0.483 nan 8.360 nan 0.000 0.458 76 W N 1.729 123.054 121.300 0.042 0.000 2.379 76 W HA 0.077 4.736 4.660 -0.001 0.000 0.307 76 W C 0.672 177.221 176.519 0.050 0.000 1.200 76 W CA 1.140 58.511 57.345 0.043 0.000 1.297 76 W CB -0.457 29.031 29.460 0.046 0.000 1.140 76 W HN 0.042 nan 8.180 nan 0.000 0.507 77 A N 1.261 124.148 122.820 0.111 0.000 2.531 77 A HA 0.022 4.342 4.320 -0.001 0.000 0.236 77 A C 0.858 178.326 177.584 -0.193 0.000 1.062 77 A CA 0.652 52.600 52.037 -0.148 0.000 0.760 77 A CB 0.205 19.313 19.000 0.180 0.000 0.995 77 A HN 0.535 nan 8.150 nan 0.000 0.501 78 E N 0.663 120.704 120.200 -0.266 0.000 2.340 78 E HA 0.290 4.640 4.350 -0.001 0.000 0.198 78 E C 0.438 177.011 176.600 -0.044 0.000 0.961 78 E CA 0.735 57.050 56.400 -0.142 0.000 0.905 78 E CB 0.445 30.036 29.700 -0.181 0.000 0.884 78 E HN 0.751 nan 8.360 nan 0.000 0.491 79 A N 1.352 124.153 122.820 -0.032 0.000 2.343 79 A HA 0.627 4.947 4.320 -0.001 0.000 0.308 79 A C -0.867 176.766 177.584 0.082 0.000 1.092 79 A CA -0.531 51.523 52.037 0.030 0.000 0.751 79 A CB 0.645 19.650 19.000 0.007 0.000 1.203 79 A HN 0.066 nan 8.150 nan 0.000 0.452 80 I N 2.245 122.880 120.570 0.109 0.000 2.465 80 I HA 0.494 4.663 4.170 -0.001 0.000 0.291 80 I C -0.798 175.288 176.117 -0.053 0.000 1.014 80 I CA -0.928 60.455 61.300 0.137 0.000 1.093 80 I CB 2.270 40.425 38.000 0.258 0.000 1.267 80 I HN 0.317 nan 8.210 nan 0.000 0.431 81 V N 5.992 125.918 119.914 0.021 0.000 2.487 81 V HA 0.444 4.564 4.120 -0.001 0.000 0.298 81 V C -0.665 175.554 176.094 0.209 0.000 1.028 81 V CA -0.580 61.669 62.300 -0.085 0.000 0.860 81 V CB 1.560 33.373 31.823 -0.015 0.000 0.991 81 V HN 0.335 nan 8.190 nan 0.000 0.427 82 F N 2.257 122.060 119.950 -0.245 0.000 2.422 82 F HA 0.706 5.233 4.527 -0.001 0.000 0.333 82 F C 0.557 176.342 175.800 -0.025 0.000 1.095 82 F CA -1.005 56.984 58.000 -0.018 0.000 1.038 82 F CB 2.022 41.100 39.000 0.129 0.000 1.156 82 F HN 0.429 nan 8.300 nan 0.000 0.483 83 S N 1.974 117.799 115.700 0.208 0.000 2.672 83 S HA 0.625 5.095 4.470 -0.001 0.000 0.291 83 S C -0.997 173.697 174.600 0.157 0.000 1.145 83 S CA -0.321 57.971 58.200 0.154 0.000 1.013 83 S CB 1.119 64.412 63.200 0.154 0.000 1.017 83 S HN 0.682 nan 8.310 nan 0.000 0.487 84 S N 5.116 120.894 115.700 0.130 0.000 2.540 84 S HA 0.784 5.254 4.470 -0.001 0.000 0.275 84 S C -2.994 171.665 174.600 0.098 0.000 1.123 84 S CA -1.463 56.818 58.200 0.135 0.000 0.907 84 S CB 1.688 64.951 63.200 0.105 0.000 1.081 84 S HN 0.536 nan 8.310 nan 0.000 0.476 85 P HA 0.185 nan 4.420 nan 0.000 0.274 85 P C -0.261 177.046 177.300 0.013 0.000 1.246 85 P CA -0.160 62.965 63.100 0.042 0.000 0.795 85 P CB 0.260 31.977 31.700 0.027 0.000 1.006 86 T N 1.522 116.067 114.554 -0.016 0.000 2.910 86 T HA 0.260 4.609 4.350 -0.001 0.000 0.293 86 T C -0.083 174.556 174.700 -0.103 0.000 1.015 86 T CA -0.508 61.573 62.100 -0.033 0.000 1.094 86 T CB -0.197 68.661 68.868 -0.017 0.000 0.968 86 T HN 0.208 nan 8.240 nan 0.000 0.521 87 R N 3.825 124.258 120.500 -0.112 0.000 2.422 87 R HA 0.240 4.579 4.340 -0.001 0.000 0.307 87 R C -0.583 175.647 176.300 -0.116 0.000 1.004 87 R CA -0.637 55.308 56.100 -0.258 0.000 0.882 87 R CB 0.269 30.450 30.300 -0.198 0.000 1.164 87 R HN 0.837 nan 8.270 nan 0.000 0.489 88 F N 1.562 121.510 119.950 -0.003 0.000 3.048 88 F HA -0.284 4.243 4.527 -0.000 0.000 0.269 88 F C 1.351 177.152 175.800 0.001 0.000 0.960 88 F CA 1.424 59.424 58.000 -0.000 0.000 0.909 88 F CB -1.905 37.093 39.000 -0.003 0.000 0.837 88 F HN 0.957 nan 8.300 nan 0.000 0.768 89 G N -1.717 107.154 108.800 0.119 0.000 2.199 89 G HA2 0.029 3.988 3.960 -0.001 0.000 0.254 89 G HA3 0.029 3.988 3.960 -0.001 0.000 0.254 89 G C 0.648 175.585 174.900 0.063 0.000 0.982 89 G CA 0.071 45.221 45.100 0.083 0.000 0.632 89 G HN 1.417 nan 8.290 nan 0.000 0.529 90 G N -0.579 108.261 108.800 0.066 0.000 2.667 90 G HA2 0.868 4.828 3.960 -0.001 0.000 0.310 90 G HA3 0.868 4.828 3.960 -0.001 0.000 0.310 90 G C 0.289 175.204 174.900 0.026 0.000 1.259 90 G CA 0.229 45.355 45.100 0.044 0.000 1.019 90 G HN 1.414 nan 8.290 nan 0.000 0.496 91 A N -0.373 122.460 122.820 0.022 0.000 2.346 91 A HA 0.603 4.923 4.320 -0.001 0.000 0.252 91 A C 1.150 178.719 177.584 -0.024 0.000 1.089 91 A CA 0.424 52.470 52.037 0.014 0.000 0.797 91 A CB -0.308 18.714 19.000 0.037 0.000 1.047 91 A HN 1.499 nan 8.150 nan 0.000 0.494 92 T N -0.495 114.020 114.554 -0.064 0.000 2.932 92 T HA 0.240 4.590 4.350 -0.001 0.000 0.312 92 T C 1.356 175.972 174.700 -0.140 0.000 1.071 92 T CA 0.148 62.156 62.100 -0.152 0.000 1.128 92 T CB 0.598 69.266 68.868 -0.334 0.000 0.984 92 T HN 1.339 nan 8.240 nan 0.000 0.549 93 S N 1.956 117.579 115.700 -0.128 0.000 2.402 93 S HA -0.282 4.188 4.470 -0.001 0.000 0.233 93 S C 1.844 176.368 174.600 -0.127 0.000 1.030 93 S CA 1.208 59.352 58.200 -0.092 0.000 1.003 93 S CB -0.663 62.502 63.200 -0.058 0.000 0.813 93 S HN 0.790 nan 8.310 nan 0.000 0.477 94 Q N 0.597 120.242 119.800 -0.258 0.000 2.050 94 Q HA 0.060 4.399 4.340 -0.001 0.000 0.202 94 Q C 2.270 178.182 176.000 -0.147 0.000 0.980 94 Q CA 1.737 57.375 55.803 -0.276 0.000 0.840 94 Q CB -0.493 27.850 28.738 -0.658 0.000 0.898 94 Q HN 0.609 nan 8.270 nan 0.000 0.424 95 M N 0.303 119.807 119.600 -0.160 0.000 2.108 95 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 95 M C 1.412 177.739 176.300 0.044 0.000 1.066 95 M CA 1.681 56.962 55.300 -0.033 0.000 1.107 95 M CB 0.024 32.611 32.600 -0.023 0.000 1.356 95 M HN -0.051 nan 8.290 nan 0.000 0.406 96 R N 0.154 120.658 120.500 0.006 0.000 2.148 96 R HA 0.076 4.416 4.340 -0.001 0.000 0.227 96 R C 2.211 178.519 176.300 0.013 0.000 1.103 96 R CA 1.347 57.458 56.100 0.017 0.000 0.983 96 R CB -1.647 28.647 30.300 -0.010 0.000 0.874 96 R HN 0.561 nan 8.270 nan 0.000 0.451 97 A N 0.687 123.514 122.820 0.012 0.000 1.930 97 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 97 A C 1.990 179.606 177.584 0.054 0.000 1.175 97 A CA 0.984 53.032 52.037 0.018 0.000 0.627 97 A CB -0.590 18.417 19.000 0.012 0.000 0.815 97 A HN 0.288 nan 8.150 nan 0.000 0.443 98 F N 0.651 120.572 119.950 -0.047 0.000 2.113 98 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 98 F C 1.892 177.702 175.800 0.017 0.000 1.103 98 F CA 1.465 59.442 58.000 -0.039 0.000 1.248 98 F CB -0.372 38.571 39.000 -0.095 0.000 0.999 98 F HN 0.168 nan 8.300 nan 0.000 0.475 99 I N 0.575 121.083 120.570 -0.103 0.000 2.194 99 I HA -0.349 3.821 4.170 -0.001 0.000 0.246 99 I C 1.636 177.681 176.117 -0.120 0.000 1.093 99 I CA 1.832 63.100 61.300 -0.053 0.000 1.355 99 I CB -0.570 37.531 38.000 0.168 0.000 1.046 99 I HN 0.089 nan 8.210 nan 0.000 0.413 100 D N -0.217 120.127 120.400 -0.093 0.000 2.371 100 D HA -0.102 4.538 4.640 -0.001 0.000 0.221 100 D C 1.980 178.217 176.300 -0.104 0.000 0.986 100 D CA 1.316 55.263 54.000 -0.089 0.000 0.899 100 D CB -0.197 40.569 40.800 -0.058 0.000 0.902 100 D HN 0.427 nan 8.370 nan 0.000 0.530 101 T N -2.457 111.999 114.554 -0.164 0.000 3.107 101 T HA 0.119 4.469 4.350 -0.001 0.000 0.249 101 T C 1.526 176.118 174.700 -0.180 0.000 1.096 101 T CA -0.078 61.936 62.100 -0.144 0.000 1.012 101 T CB -0.231 68.567 68.868 -0.116 0.000 0.977 101 T HN 0.099 nan 8.240 nan 0.000 0.527 102 L N 0.587 121.672 121.223 -0.230 0.000 2.611 102 L HA 0.395 4.735 4.340 -0.001 0.000 0.229 102 L C 2.597 179.420 176.870 -0.078 0.000 1.137 102 L CA 0.080 54.782 54.840 -0.230 0.000 0.901 102 L CB -0.412 41.418 42.059 -0.380 0.000 1.098 102 L HN 0.421 nan 8.230 nan 0.000 0.456 103 G N 0.662 109.459 108.800 -0.006 0.000 2.440 103 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 103 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 103 G C 1.551 176.577 174.900 0.210 0.000 1.154 103 G CA 0.845 46.036 45.100 0.152 0.000 0.767 103 G HN 0.461 nan 8.290 nan 0.000 0.552 104 G N 0.858 109.707 108.800 0.083 0.000 2.421 104 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 104 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 104 G C 1.814 176.730 174.900 0.026 0.000 1.171 104 G CA 0.751 45.879 45.100 0.048 0.000 0.775 104 G HN 0.414 nan 8.290 nan 0.000 0.543 105 L N -1.170 120.055 121.223 0.003 0.000 2.012 105 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 105 L C 2.636 179.507 176.870 0.002 0.000 1.073 105 L CA 1.566 56.390 54.840 -0.027 0.000 0.748 105 L CB -0.455 41.551 42.059 -0.088 0.000 0.891 105 L HN 0.478 nan 8.230 nan 0.000 0.431 106 W N 0.952 122.154 121.300 -0.163 0.000 2.335 106 W HA -0.240 4.419 4.660 -0.001 0.000 0.311 106 W C 2.680 179.179 176.519 -0.034 0.000 1.213 106 W CA 1.912 59.192 57.345 -0.108 0.000 1.274 106 W CB -0.369 29.051 29.460 -0.067 0.000 1.148 106 W HN -0.030 nan 8.180 nan 0.000 0.498 107 S N -0.023 115.588 115.700 -0.149 0.000 2.400 107 S HA -0.183 4.287 4.470 -0.001 0.000 0.232 107 S C 1.655 176.103 174.600 -0.253 0.000 1.025 107 S CA 1.630 59.631 58.200 -0.331 0.000 0.993 107 S CB -0.588 62.545 63.200 -0.112 0.000 0.808 107 S HN 0.276 nan 8.310 nan 0.000 0.478 108 S N 0.122 115.733 115.700 -0.149 0.000 2.631 108 S HA 0.353 4.823 4.470 -0.001 0.000 0.217 108 S C 1.458 175.993 174.600 -0.109 0.000 0.958 108 S CA 0.389 58.524 58.200 -0.108 0.000 0.920 108 S CB 0.142 63.306 63.200 -0.060 0.000 0.776 108 S HN 0.709 nan 8.310 nan 0.000 0.517 109 G N 2.192 110.901 108.800 -0.151 0.000 2.168 109 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 109 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 109 G C 0.522 175.390 174.900 -0.053 0.000 0.997 109 G CA 0.539 45.574 45.100 -0.108 0.000 0.708 109 G HN 0.521 nan 8.290 nan 0.000 0.520 110 K N -0.755 119.615 120.400 -0.051 0.000 2.437 110 K HA 0.467 4.786 4.320 -0.001 0.000 0.198 110 K C 1.745 178.322 176.600 -0.038 0.000 1.024 110 K CA -0.061 56.205 56.287 -0.034 0.000 1.148 110 K CB 0.164 32.645 32.500 -0.031 0.000 0.860 110 K HN 0.456 nan 8.250 nan 0.000 0.515 111 L N -0.012 121.188 121.223 -0.038 0.000 2.731 111 L HA 0.261 4.601 4.340 -0.001 0.000 0.240 111 L C 0.621 177.540 176.870 0.083 0.000 1.120 111 L CA -0.377 54.435 54.840 -0.047 0.000 0.913 111 L CB 0.514 42.419 42.059 -0.256 0.000 1.213 111 L HN -0.001 nan 8.230 nan 0.000 0.515 112 A N 0.294 123.163 122.820 0.081 0.000 2.425 112 A HA 0.223 4.542 4.320 -0.001 0.000 0.242 112 A C 0.781 178.410 177.584 0.076 0.000 1.077 112 A CA 0.012 52.109 52.037 0.101 0.000 0.781 112 A CB 0.048 19.085 19.000 0.063 0.000 1.020 112 A HN 0.548 nan 8.150 nan 0.000 0.494 113 N N -0.932 117.818 118.700 0.082 0.000 2.778 113 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 113 N C -0.484 175.064 175.510 0.064 0.000 1.069 113 N CA 1.779 54.866 53.050 0.061 0.000 0.831 113 N CB -1.470 37.037 38.487 0.035 0.000 1.142 113 N HN 0.805 nan 8.380 nan 0.000 0.573 114 K N 1.160 121.618 120.400 0.095 0.000 2.144 114 K HA 0.309 4.629 4.320 -0.001 0.000 0.270 114 K C 0.957 177.641 176.600 0.140 0.000 1.005 114 K CA -0.200 56.148 56.287 0.101 0.000 0.932 114 K CB 0.788 33.361 32.500 0.121 0.000 1.021 114 K HN 0.213 nan 8.250 nan 0.000 0.462 115 T N -0.826 113.799 114.554 0.119 0.000 2.868 115 T HA 0.416 4.766 4.350 -0.001 0.000 0.292 115 T C -0.493 174.347 174.700 0.233 0.000 1.028 115 T CA -0.528 61.659 62.100 0.144 0.000 1.059 115 T CB 0.345 69.263 68.868 0.082 0.000 0.991 115 T HN 0.475 nan 8.240 nan 0.000 0.531 116 F N 1.509 121.496 119.950 0.062 0.000 2.604 116 F HA 0.530 5.058 4.527 0.000 0.000 0.316 116 F C -0.464 175.396 175.800 0.100 0.000 1.136 116 F CA -0.277 57.746 58.000 0.038 0.000 0.989 116 F CB 1.738 40.734 39.000 -0.005 0.000 1.258 116 F HN 1.091 nan 8.300 nan 0.000 0.451 117 S N 4.390 119.783 115.700 -0.511 0.000 2.732 117 S HA 1.021 5.491 4.470 -0.001 0.000 0.293 117 S C -1.245 172.841 174.600 -0.857 0.000 1.159 117 S CA -0.315 57.676 58.200 -0.350 0.000 0.847 117 S CB 1.764 64.940 63.200 -0.039 0.000 1.169 117 S HN 1.417 nan 8.310 nan 0.000 0.501 118 A N 0.410 122.956 122.820 -0.457 0.000 2.566 118 A HA 0.893 5.213 4.320 -0.001 0.000 0.292 118 A C -1.127 176.405 177.584 -0.086 0.000 1.112 118 A CA -0.986 50.837 52.037 -0.358 0.000 0.707 118 A CB 1.448 20.163 19.000 -0.475 0.000 1.302 118 A HN 0.902 nan 8.150 nan 0.000 0.409 119 M N 0.193 119.779 119.600 -0.024 0.000 2.575 119 M HA 0.679 5.159 4.480 -0.001 0.000 0.284 119 M C -0.489 175.837 176.300 0.044 0.000 1.253 119 M CA -0.473 54.840 55.300 0.022 0.000 0.861 119 M CB 2.497 35.104 32.600 0.012 0.000 1.733 119 M HN 0.801 nan 8.290 nan 0.000 0.462 120 T N 0.216 114.797 114.554 0.046 0.000 2.762 120 T HA 0.812 5.162 4.350 -0.001 0.000 0.301 120 T C -1.724 172.996 174.700 0.032 0.000 1.299 120 T CA -0.404 61.725 62.100 0.048 0.000 1.005 120 T CB 1.848 70.750 68.868 0.057 0.000 1.377 120 T HN 0.937 nan 8.240 nan 0.000 0.504 121 S N 0.360 116.076 115.700 0.026 0.000 2.607 121 S HA 0.962 5.432 4.470 -0.001 0.000 0.273 121 S C -1.082 173.519 174.600 0.002 0.000 1.148 121 S CA -0.400 57.806 58.200 0.011 0.000 0.833 121 S CB 1.543 64.742 63.200 -0.001 0.000 1.130 121 S HN 1.527 nan 8.310 nan 0.000 0.470 122 A N 0.370 123.188 122.820 -0.003 0.000 2.604 122 A HA 0.643 4.962 4.320 -0.001 0.000 0.295 122 A C 0.049 177.625 177.584 -0.014 0.000 1.067 122 A CA -0.747 51.283 52.037 -0.012 0.000 0.683 122 A CB 1.037 20.038 19.000 0.002 0.000 1.281 122 A HN 0.789 nan 8.150 nan 0.000 0.407 123 Q N 0.281 120.068 119.800 -0.022 0.000 2.435 123 Q HA 0.005 4.345 4.340 -0.001 0.000 0.207 123 Q C -0.228 175.770 176.000 -0.003 0.000 0.956 123 Q CA 0.691 56.484 55.803 -0.016 0.000 0.917 123 Q CB 0.080 28.804 28.738 -0.024 0.000 0.997 123 Q HN 0.621 nan 8.270 nan 0.000 0.497 124 N N -0.101 118.601 118.700 0.004 0.000 2.314 124 N HA 0.057 4.797 4.740 -0.001 0.000 0.304 124 N C 0.270 175.792 175.510 0.020 0.000 1.073 124 N CA -0.125 52.933 53.050 0.014 0.000 0.822 124 N CB 2.499 40.998 38.487 0.020 0.000 1.280 124 N HN -0.165 nan 8.380 nan 0.000 0.489 125 V N 2.775 122.703 119.914 0.023 0.000 2.427 125 V HA -0.150 3.970 4.120 -0.001 0.000 0.248 125 V C 0.847 176.963 176.094 0.038 0.000 1.051 125 V CA 1.850 64.166 62.300 0.028 0.000 1.048 125 V CB -0.321 31.518 31.823 0.027 0.000 0.666 125 V HN 0.609 nan 8.190 nan 0.000 0.456 126 N N -0.336 118.388 118.700 0.039 0.000 2.238 126 N HA 0.220 4.959 4.740 -0.001 0.000 0.222 126 N C 0.990 176.529 175.510 0.048 0.000 1.133 126 N CA 0.482 53.561 53.050 0.048 0.000 0.854 126 N CB 0.594 39.108 38.487 0.046 0.000 1.041 126 N HN 0.446 nan 8.380 nan 0.000 0.510 127 G N 0.154 108.979 108.800 0.042 0.000 3.562 127 G HA2 0.396 4.356 3.960 -0.001 0.000 0.279 127 G HA3 0.396 4.356 3.960 -0.001 0.000 0.279 127 G C 0.883 175.810 174.900 0.045 0.000 1.314 127 G CA -0.036 45.090 45.100 0.043 0.000 1.189 127 G HN 0.284 nan 8.290 nan 0.000 0.562 128 G N -0.451 108.380 108.800 0.053 0.000 2.135 128 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.183 128 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.183 128 G C 0.833 175.767 174.900 0.057 0.000 1.004 128 G CA 0.159 45.291 45.100 0.054 0.000 0.677 128 G HN 0.498 nan 8.290 nan 0.000 0.512 129 Q N -0.553 119.285 119.800 0.065 0.000 2.436 129 Q HA 0.052 4.392 4.340 -0.001 0.000 0.209 129 Q C 2.050 178.121 176.000 0.120 0.000 0.965 129 Q CA 1.353 57.202 55.803 0.076 0.000 0.910 129 Q CB 0.148 28.925 28.738 0.064 0.000 0.980 129 Q HN 0.795 nan 8.270 nan 0.000 0.491 130 E N -0.478 119.801 120.200 0.132 0.000 2.228 130 E HA -0.059 4.291 4.350 -0.001 0.000 0.197 130 E C 2.051 178.686 176.600 0.059 0.000 0.909 130 E CA 1.146 57.656 56.400 0.182 0.000 0.911 130 E CB 0.225 30.071 29.700 0.244 0.000 0.887 130 E HN 0.311 nan 8.360 nan 0.000 0.481 131 T N -0.442 114.137 114.554 0.040 0.000 2.833 131 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 131 T C 2.042 176.755 174.700 0.022 0.000 1.054 131 T CA 1.635 63.741 62.100 0.009 0.000 1.135 131 T CB -0.624 68.257 68.868 0.022 0.000 0.869 131 T HN -0.057 nan 8.240 nan 0.000 0.466 132 T N 2.433 117.014 114.554 0.045 0.000 2.777 132 T HA 0.137 4.486 4.350 -0.001 0.000 0.266 132 T C 1.905 176.639 174.700 0.057 0.000 1.040 132 T CA 1.189 63.317 62.100 0.047 0.000 1.141 132 T CB -0.466 68.431 68.868 0.049 0.000 0.868 132 T HN 0.323 nan 8.240 nan 0.000 0.444 133 L N 0.889 122.163 121.223 0.085 0.000 2.056 133 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 133 L C 2.922 179.903 176.870 0.184 0.000 1.078 133 L CA 1.375 56.291 54.840 0.127 0.000 0.749 133 L CB -0.681 41.533 42.059 0.259 0.000 0.901 133 L HN 0.306 nan 8.230 nan 0.000 0.433 134 Q N -0.196 119.661 119.800 0.096 0.000 2.045 134 Q HA -0.294 4.046 4.340 -0.001 0.000 0.206 134 Q C 2.237 178.268 176.000 0.052 0.000 0.991 134 Q CA 2.667 58.494 55.803 0.039 0.000 0.851 134 Q CB -0.247 28.419 28.738 -0.120 0.000 0.911 134 Q HN 0.358 nan 8.270 nan 0.000 0.418 135 T N 0.124 114.688 114.554 0.016 0.000 2.833 135 T HA -0.095 4.255 4.350 -0.001 0.000 0.269 135 T C 1.785 176.465 174.700 -0.034 0.000 1.054 135 T CA 1.256 63.349 62.100 -0.011 0.000 1.135 135 T CB -0.157 68.707 68.868 -0.007 0.000 0.869 135 T HN 0.326 nan 8.240 nan 0.000 0.466 136 L N -0.767 120.451 121.223 -0.009 0.000 2.056 136 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 136 L C 2.378 179.131 176.870 -0.195 0.000 1.078 136 L CA 1.348 56.168 54.840 -0.033 0.000 0.749 136 L CB -0.590 41.519 42.059 0.082 0.000 0.901 136 L HN 0.299 nan 8.230 nan 0.000 0.433 137 Y N -0.851 119.449 120.300 0.000 0.000 2.181 137 Y HA -0.249 4.301 4.550 -0.001 0.000 0.288 137 Y C 2.657 178.402 175.900 -0.258 0.000 1.146 137 Y CA 1.076 59.115 58.100 -0.102 0.000 1.164 137 Y CB -0.364 38.095 38.460 -0.001 0.000 0.982 137 Y HN 0.099 nan 8.280 nan 0.000 0.515 138 M N -0.730 118.846 119.600 -0.041 0.000 2.108 138 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 138 M C 2.109 178.314 176.300 -0.158 0.000 1.066 138 M CA 1.651 56.907 55.300 -0.074 0.000 1.107 138 M CB -1.808 30.772 32.600 -0.034 0.000 1.356 138 M HN 0.159 nan 8.290 nan 0.000 0.406 139 T N 1.301 115.651 114.554 -0.340 0.000 2.684 139 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 139 T C 1.877 175.887 174.700 -1.149 0.000 1.036 139 T CA 1.846 63.576 62.100 -0.616 0.000 1.148 139 T CB -0.365 68.173 68.868 -0.550 0.000 0.863 139 T HN 0.511 nan 8.240 nan 0.000 0.436 140 A N 1.264 123.265 122.820 -1.365 0.000 2.019 140 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 140 A C 2.303 179.462 177.584 -0.708 0.000 1.164 140 A CA 1.349 52.431 52.037 -1.592 0.000 0.644 140 A CB -0.676 17.216 19.000 -1.847 0.000 0.805 140 A HN 0.484 nan 8.150 nan 0.000 0.449 141 M N -1.319 118.032 119.600 -0.415 0.000 2.159 141 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 141 M C 1.914 178.141 176.300 -0.121 0.000 1.063 141 M CA 1.284 56.473 55.300 -0.186 0.000 1.110 141 M CB -0.752 31.762 32.600 -0.142 0.000 1.374 141 M HN 0.526 nan 8.290 nan 0.000 0.411 142 H N -1.216 117.713 119.070 -0.235 0.000 2.456 142 H HA -0.157 4.399 4.556 -0.001 0.000 0.296 142 H C 1.505 177.021 175.328 0.312 0.000 1.079 142 H CA 1.177 57.213 56.048 -0.021 0.000 1.322 142 H CB 0.023 29.678 29.762 -0.179 0.000 1.388 142 H HN 0.534 nan 8.280 nan 0.000 0.538 143 W N 0.154 121.553 121.300 0.166 0.000 2.905 143 W HA 0.204 4.864 4.660 -0.001 0.000 0.251 143 W C 1.489 178.081 176.519 0.122 0.000 1.305 143 W CA 0.806 58.272 57.345 0.202 0.000 1.465 143 W CB -0.611 28.888 29.460 0.065 0.000 1.122 143 W HN 0.239 nan 8.180 nan 0.000 0.659 144 G N 0.527 109.476 108.800 0.247 0.000 2.221 144 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.265 144 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.265 144 G C 0.559 175.542 174.900 0.139 0.000 1.041 144 G CA 0.030 45.215 45.100 0.143 0.000 0.807 144 G HN 0.469 nan 8.290 nan 0.000 0.502 145 A N -1.069 121.840 122.820 0.148 0.000 2.346 145 A HA 0.710 5.030 4.320 -0.001 0.000 0.252 145 A C 0.588 178.233 177.584 0.101 0.000 1.089 145 A CA 0.252 52.377 52.037 0.146 0.000 0.797 145 A CB 1.017 20.109 19.000 0.152 0.000 1.047 145 A HN 1.190 nan 8.150 nan 0.000 0.494 146 V N 2.304 122.290 119.914 0.121 0.000 2.318 146 V HA 0.236 4.356 4.120 -0.001 0.000 0.271 146 V C -0.147 176.032 176.094 0.142 0.000 1.030 146 V CA -0.112 62.247 62.300 0.099 0.000 0.844 146 V CB 0.462 32.331 31.823 0.076 0.000 1.015 146 V HN 0.621 nan 8.190 nan 0.000 0.460 147 L N 5.114 126.418 121.223 0.134 0.000 2.290 147 L HA 0.477 4.817 4.340 -0.001 0.000 0.284 147 L C 0.701 177.645 176.870 0.123 0.000 1.078 147 L CA -0.100 54.864 54.840 0.208 0.000 0.815 147 L CB 1.161 43.327 42.059 0.178 0.000 1.162 147 L HN 0.749 nan 8.230 nan 0.000 0.435 148 T N -0.035 114.611 114.554 0.154 0.000 3.444 148 T HA 0.347 4.697 4.350 -0.001 0.000 0.265 148 T C -2.159 172.579 174.700 0.063 0.000 1.537 148 T CA -1.643 60.500 62.100 0.071 0.000 1.530 148 T CB 0.293 69.189 68.868 0.048 0.000 0.958 148 T HN 0.291 nan 8.240 nan 0.000 0.684 149 P HA 0.227 nan 4.420 nan 0.000 0.272 149 P C -1.791 175.489 177.300 -0.033 0.000 1.230 149 P CA -1.193 61.912 63.100 0.007 0.000 0.788 149 P CB 0.933 32.542 31.700 -0.152 0.000 0.949 150 P HA -0.117 nan 4.420 nan 0.000 0.219 150 P C 1.102 178.351 177.300 -0.086 0.000 1.150 150 P CA 1.450 64.519 63.100 -0.052 0.000 0.814 150 P CB -0.377 31.304 31.700 -0.032 0.000 0.787 151 G N 0.729 109.409 108.800 -0.199 0.000 2.594 151 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.297 151 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.297 151 G C -0.359 174.248 174.900 -0.488 0.000 1.273 151 G CA 0.352 45.272 45.100 -0.300 0.000 0.974 151 G HN 0.325 nan 8.290 nan 0.000 0.552 152 Y N 1.495 121.693 120.300 -0.170 0.000 2.764 152 Y HA 0.410 4.960 4.550 -0.001 0.000 0.350 152 Y C 2.171 178.008 175.900 -0.105 0.000 0.982 152 Y CA 0.522 58.447 58.100 -0.292 0.000 1.431 152 Y CB 0.415 38.633 38.460 -0.403 0.000 1.326 152 Y HN 0.661 nan 8.280 nan 0.000 0.550 153 T N -3.735 110.850 114.554 0.051 0.000 3.129 153 T HA 0.032 4.381 4.350 -0.001 0.000 0.251 153 T C 0.199 174.884 174.700 -0.025 0.000 1.117 153 T CA 0.223 62.386 62.100 0.107 0.000 1.034 153 T CB 0.413 69.402 68.868 0.202 0.000 0.968 153 T HN 0.278 nan 8.240 nan 0.000 0.526 154 D N -0.000 120.266 120.400 -0.222 0.000 2.753 154 D HA 0.140 4.780 4.640 -0.001 0.000 0.224 154 D C 0.305 176.559 176.300 -0.077 0.000 1.213 154 D CA -0.458 53.349 54.000 -0.322 0.000 0.833 154 D CB 2.305 42.547 40.800 -0.930 0.000 1.607 154 D HN 0.056 nan 8.370 nan 0.000 0.463 155 E N 1.067 121.290 120.200 0.038 0.000 2.187 155 E HA -0.205 4.144 4.350 -0.001 0.000 0.199 155 E C 1.912 178.600 176.600 0.147 0.000 1.004 155 E CA 1.804 58.311 56.400 0.179 0.000 0.813 155 E CB 0.164 29.910 29.700 0.078 0.000 0.736 155 E HN 0.401 nan 8.360 nan 0.000 0.468 156 V N -0.933 118.985 119.914 0.007 0.000 2.490 156 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 156 V C 2.149 178.246 176.094 0.006 0.000 1.061 156 V CA 1.054 63.357 62.300 0.006 0.000 1.064 156 V CB -0.579 31.230 31.823 -0.023 0.000 0.670 156 V HN 0.170 nan 8.190 nan 0.000 0.461 157 I N 0.242 120.778 120.570 -0.057 0.000 2.163 157 I HA -0.183 3.986 4.170 -0.001 0.000 0.243 157 I C 2.579 178.650 176.117 -0.076 0.000 1.085 157 I CA 1.847 63.067 61.300 -0.133 0.000 1.347 157 I CB -1.584 36.237 38.000 -0.299 0.000 1.044 157 I HN 0.296 nan 8.210 nan 0.000 0.408 158 F N 1.436 121.446 119.950 0.100 0.000 2.126 158 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 158 F C 2.512 178.339 175.800 0.045 0.000 1.096 158 F CA 1.480 59.538 58.000 0.098 0.000 1.255 158 F CB -0.746 38.287 39.000 0.054 0.000 0.997 158 F HN 0.070 nan 8.300 nan 0.000 0.479 159 K N -0.217 120.305 120.400 0.203 0.000 2.211 159 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 159 K C 1.733 178.376 176.600 0.071 0.000 1.050 159 K CA 1.493 57.846 56.287 0.111 0.000 0.945 159 K CB -0.326 32.218 32.500 0.074 0.000 0.732 159 K HN 0.285 nan 8.250 nan 0.000 0.451 160 S N -1.065 114.667 115.700 0.052 0.000 2.614 160 S HA 0.246 4.716 4.470 -0.001 0.000 0.230 160 S C 1.035 175.651 174.600 0.025 0.000 0.952 160 S CA 0.092 58.308 58.200 0.027 0.000 0.949 160 S CB 0.766 63.971 63.200 0.008 0.000 0.786 160 S HN 0.403 nan 8.310 nan 0.000 0.478 161 G N 0.325 109.154 108.800 0.048 0.000 2.192 161 G HA2 0.112 4.072 3.960 -0.001 0.000 0.193 161 G HA3 0.112 4.072 3.960 -0.001 0.000 0.193 161 G C 0.784 175.714 174.900 0.051 0.000 0.999 161 G CA -0.174 44.955 45.100 0.049 0.000 0.659 161 G HN 1.762 nan 8.290 nan 0.000 0.503 162 G N -0.133 108.687 108.800 0.033 0.000 2.359 162 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.298 162 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.298 162 G C -0.091 174.730 174.900 -0.130 0.000 1.030 162 G CA 0.695 45.812 45.100 0.029 0.000 1.149 162 G HN 1.260 nan 8.290 nan 0.000 0.512 163 N N 0.797 119.359 118.700 -0.231 0.000 2.500 163 N HA 0.343 5.082 4.740 -0.001 0.000 0.236 163 N C -0.505 174.711 175.510 -0.489 0.000 1.022 163 N CA -2.063 50.816 53.050 -0.285 0.000 0.935 163 N CB 1.506 39.932 38.487 -0.102 0.000 1.147 163 N HN 0.187 nan 8.380 nan 0.000 0.512 164 P HA -0.057 nan 4.420 nan 0.000 0.229 164 P C 0.654 177.686 177.300 -0.447 0.000 1.160 164 P CA 0.947 63.548 63.100 -0.832 0.000 0.777 164 P CB 0.115 31.235 31.700 -0.966 0.000 0.814 165 Y N 0.352 120.565 120.300 -0.145 0.000 2.337 165 Y HA 0.274 4.824 4.550 -0.000 0.000 0.293 165 Y C 1.637 177.593 175.900 0.094 0.000 1.123 165 Y CA 0.325 58.393 58.100 -0.054 0.000 1.201 165 Y CB -0.132 38.347 38.460 0.031 0.000 1.011 165 Y HN 0.022 nan 8.280 nan 0.000 0.545 166 G N -0.897 107.994 108.800 0.151 0.000 2.340 166 G HA2 0.441 4.400 3.960 -0.001 0.000 0.298 166 G HA3 0.441 4.400 3.960 -0.001 0.000 0.298 166 G C -1.644 173.287 174.900 0.052 0.000 1.498 166 G CA -0.731 44.447 45.100 0.131 0.000 0.847 166 G HN 0.220 nan 8.290 nan 0.000 0.594 167 A N 0.165 123.001 122.820 0.027 0.000 2.540 167 A HA 0.625 4.945 4.320 -0.001 0.000 0.239 167 A C 0.931 178.529 177.584 0.024 0.000 1.061 167 A CA 0.999 53.042 52.037 0.009 0.000 0.758 167 A CB -0.020 18.980 19.000 0.000 0.000 0.991 167 A HN 2.304 nan 8.150 nan 0.000 0.502 168 S N 1.476 117.186 115.700 0.017 0.000 2.575 168 S HA 0.629 5.099 4.470 -0.001 0.000 0.278 168 S C -0.989 173.619 174.600 0.013 0.000 1.139 168 S CA -0.649 57.567 58.200 0.026 0.000 0.954 168 S CB 1.424 64.652 63.200 0.046 0.000 1.054 168 S HN 0.860 nan 8.310 nan 0.000 0.483 169 V N 2.842 122.761 119.914 0.008 0.000 2.555 169 V HA 0.501 4.621 4.120 -0.001 0.000 0.302 169 V C 0.141 176.236 176.094 0.002 0.000 1.038 169 V CA -0.595 61.705 62.300 -0.000 0.000 0.887 169 V CB 2.096 33.912 31.823 -0.011 0.000 0.991 169 V HN 1.026 nan 8.190 nan 0.000 0.434 170 T N 4.674 119.229 114.554 0.002 0.000 2.738 170 T HA 0.373 4.723 4.350 -0.001 0.000 0.294 170 T C 0.398 175.093 174.700 -0.007 0.000 0.914 170 T CA -0.021 62.079 62.100 0.001 0.000 1.052 170 T CB 0.636 69.508 68.868 0.005 0.000 0.897 170 T HN 0.875 nan 8.240 nan 0.000 0.522 171 A N 4.337 127.150 122.820 -0.012 0.000 2.410 171 A HA 0.362 4.682 4.320 -0.001 0.000 0.292 171 A C 1.088 178.661 177.584 -0.018 0.000 1.232 171 A CA -0.724 51.301 52.037 -0.020 0.000 0.893 171 A CB -0.161 18.822 19.000 -0.028 0.000 1.131 171 A HN 0.846 nan 8.150 nan 0.000 0.530 172 N N 1.950 120.641 118.700 -0.015 0.000 2.143 172 N HA 0.247 4.987 4.740 -0.001 0.000 0.222 172 N C 0.855 176.359 175.510 -0.010 0.000 1.264 172 N CA 0.712 53.755 53.050 -0.011 0.000 0.897 172 N CB 0.346 38.829 38.487 -0.007 0.000 1.092 172 N HN 1.238 nan 8.380 nan 0.000 0.516 173 G N -0.244 108.548 108.800 -0.014 0.000 2.253 173 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.251 173 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.251 173 G C -0.169 174.725 174.900 -0.011 0.000 0.998 173 G CA 0.247 45.341 45.100 -0.010 0.000 0.621 173 G HN 0.394 nan 8.290 nan 0.000 0.524 174 Q N 1.022 120.815 119.800 -0.012 0.000 2.317 174 Q HA 0.531 4.870 4.340 -0.001 0.000 0.229 174 Q C -2.064 173.924 176.000 -0.019 0.000 0.984 174 Q CA -1.526 54.269 55.803 -0.013 0.000 0.911 174 Q CB -0.146 28.586 28.738 -0.010 0.000 1.217 174 Q HN 0.308 nan 8.270 nan 0.000 0.501 175 P HA 0.060 nan 4.420 nan 0.000 0.269 175 P C -0.531 176.750 177.300 -0.031 0.000 1.215 175 P CA -0.607 62.475 63.100 -0.030 0.000 0.780 175 P CB 0.365 32.048 31.700 -0.028 0.000 0.898 176 L N 2.175 123.373 121.223 -0.041 0.000 2.601 176 L HA -0.038 4.301 4.340 -0.001 0.000 0.277 176 L C 0.345 177.198 176.870 -0.029 0.000 1.219 176 L CA 0.672 55.489 54.840 -0.039 0.000 0.915 176 L CB -0.877 41.150 42.059 -0.054 0.000 1.160 176 L HN 0.274 nan 8.230 nan 0.000 0.494 177 L N 3.120 124.331 121.223 -0.021 0.000 2.483 177 L HA -0.016 4.324 4.340 -0.001 0.000 0.276 177 L C 1.620 178.482 176.870 -0.014 0.000 1.213 177 L CA -0.071 54.761 54.840 -0.014 0.000 0.843 177 L CB 0.294 42.348 42.059 -0.007 0.000 1.107 177 L HN 0.652 nan 8.230 nan 0.000 0.487 178 E N 1.781 121.975 120.200 -0.010 0.000 2.110 178 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 178 E C 1.507 178.105 176.600 -0.004 0.000 0.988 178 E CA 1.609 58.004 56.400 -0.009 0.000 0.804 178 E CB 0.064 29.761 29.700 -0.006 0.000 0.745 178 E HN 0.577 nan 8.360 nan 0.000 0.458 179 N N 0.786 119.486 118.700 0.001 0.000 2.188 179 N HA -0.107 4.633 4.740 -0.001 0.000 0.184 179 N C 1.123 176.636 175.510 0.004 0.000 1.018 179 N CA 1.311 54.365 53.050 0.007 0.000 0.858 179 N CB -0.320 38.176 38.487 0.014 0.000 0.989 179 N HN 0.248 nan 8.380 nan 0.000 0.426 180 D N 0.783 121.182 120.400 -0.002 0.000 2.117 180 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 180 D C 2.022 178.316 176.300 -0.010 0.000 0.987 180 D CA 0.765 54.760 54.000 -0.007 0.000 0.829 180 D CB -0.085 40.708 40.800 -0.012 0.000 0.961 180 D HN 0.257 nan 8.370 nan 0.000 0.460 181 R N 0.682 121.173 120.500 -0.015 0.000 2.083 181 R HA -0.053 4.287 4.340 -0.001 0.000 0.237 181 R C 2.292 178.589 176.300 -0.004 0.000 1.137 181 R CA 1.378 57.466 56.100 -0.020 0.000 0.951 181 R CB -0.302 29.982 30.300 -0.026 0.000 0.851 181 R HN 0.096 nan 8.270 nan 0.000 0.434 182 A N 0.327 123.150 122.820 0.005 0.000 1.969 182 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 182 A C 2.165 179.775 177.584 0.043 0.000 1.169 182 A CA 1.520 53.569 52.037 0.021 0.000 0.635 182 A CB -0.299 18.710 19.000 0.015 0.000 0.810 182 A HN 0.214 nan 8.150 nan 0.000 0.445 183 S N -0.258 115.460 115.700 0.029 0.000 2.383 183 S HA -0.062 4.408 4.470 -0.001 0.000 0.227 183 S C 1.778 176.406 174.600 0.046 0.000 1.026 183 S CA 1.264 59.489 58.200 0.042 0.000 0.981 183 S CB -0.427 62.778 63.200 0.008 0.000 0.818 183 S HN 0.563 nan 8.310 nan 0.000 0.472 184 I N 1.312 121.892 120.570 0.016 0.000 2.142 184 I HA -0.210 3.960 4.170 -0.001 0.000 0.240 184 I C 2.655 178.773 176.117 0.002 0.000 1.078 184 I CA 1.250 62.549 61.300 -0.002 0.000 1.343 184 I CB -0.327 37.659 38.000 -0.022 0.000 1.046 184 I HN 0.176 nan 8.210 nan 0.000 0.405 185 R N -0.386 120.123 120.500 0.015 0.000 2.091 185 R HA -0.248 4.092 4.340 -0.001 0.000 0.238 185 R C 2.388 178.710 176.300 0.035 0.000 1.136 185 R CA 1.888 57.998 56.100 0.018 0.000 0.959 185 R CB -0.691 29.623 30.300 0.024 0.000 0.856 185 R HN 0.459 nan 8.270 nan 0.000 0.437 186 H N 0.854 119.915 119.070 -0.015 0.000 2.326 186 H HA -0.112 4.444 4.556 -0.001 0.000 0.301 186 H C 2.174 177.493 175.328 -0.015 0.000 1.081 186 H CA 2.014 58.055 56.048 -0.013 0.000 1.334 186 H CB -0.125 29.628 29.762 -0.015 0.000 1.385 186 H HN 0.165 nan 8.280 nan 0.000 0.504 187 Q N -0.088 119.610 119.800 -0.170 0.000 2.112 187 Q HA -0.149 4.191 4.340 -0.001 0.000 0.206 187 Q C 2.195 178.094 176.000 -0.168 0.000 0.987 187 Q CA 2.398 58.084 55.803 -0.194 0.000 0.858 187 Q CB -0.043 28.657 28.738 -0.062 0.000 0.905 187 Q HN 0.440 nan 8.270 nan 0.000 0.420 188 V N 0.275 120.127 119.914 -0.104 0.000 2.407 188 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 188 V C 2.415 178.464 176.094 -0.074 0.000 1.041 188 V CA 1.886 64.146 62.300 -0.068 0.000 1.040 188 V CB -0.650 31.153 31.823 -0.034 0.000 0.671 188 V HN 0.363 nan 8.190 nan 0.000 0.455 189 R N 0.527 120.977 120.500 -0.083 0.000 2.080 189 R HA -0.238 4.102 4.340 -0.001 0.000 0.236 189 R C 2.505 178.744 176.300 -0.101 0.000 1.137 189 R CA 2.268 58.328 56.100 -0.067 0.000 0.943 189 R CB -0.383 29.895 30.300 -0.036 0.000 0.846 189 R HN 0.429 nan 8.270 nan 0.000 0.431 190 R N 0.399 120.773 120.500 -0.210 0.000 2.096 190 R HA -0.261 4.079 4.340 -0.001 0.000 0.240 190 R C 2.420 178.656 176.300 -0.106 0.000 1.139 190 R CA 2.383 58.364 56.100 -0.199 0.000 0.952 190 R CB -0.362 29.709 30.300 -0.381 0.000 0.854 190 R HN 0.455 nan 8.270 nan 0.000 0.436 191 Q N -0.128 119.613 119.800 -0.098 0.000 2.124 191 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 191 Q C 1.969 177.952 176.000 -0.030 0.000 0.977 191 Q CA 1.827 57.601 55.803 -0.048 0.000 0.850 191 Q CB 0.106 28.820 28.738 -0.039 0.000 0.901 191 Q HN 0.330 nan 8.270 nan 0.000 0.429 192 V N 1.286 121.180 119.914 -0.032 0.000 2.295 192 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 192 V C 2.002 178.086 176.094 -0.018 0.000 1.049 192 V CA 2.323 64.611 62.300 -0.019 0.000 1.024 192 V CB -0.592 31.223 31.823 -0.013 0.000 0.648 192 V HN 0.432 nan 8.190 nan 0.000 0.447 193 E N 0.017 120.204 120.200 -0.021 0.000 2.077 193 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 193 E C 2.212 178.807 176.600 -0.009 0.000 0.989 193 E CA 1.390 57.782 56.400 -0.012 0.000 0.800 193 E CB -0.259 29.434 29.700 -0.010 0.000 0.746 193 E HN 0.502 nan 8.360 nan 0.000 0.452 194 L N 0.650 121.866 121.223 -0.012 0.000 2.017 194 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 194 L C 2.592 179.461 176.870 -0.001 0.000 1.073 194 L CA 1.374 56.212 54.840 -0.003 0.000 0.745 194 L CB -0.749 41.309 42.059 -0.001 0.000 0.894 194 L HN 0.175 nan 8.230 nan 0.000 0.432 195 T N 0.037 114.588 114.554 -0.004 0.000 2.684 195 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 195 T C 2.042 176.734 174.700 -0.013 0.000 1.036 195 T CA 1.463 63.559 62.100 -0.007 0.000 1.148 195 T CB -0.390 68.470 68.868 -0.013 0.000 0.863 195 T HN 0.457 nan 8.240 nan 0.000 0.436 196 A N 1.723 124.535 122.820 -0.014 0.000 1.908 196 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 196 A C 2.280 179.859 177.584 -0.009 0.000 1.181 196 A CA 1.743 53.772 52.037 -0.014 0.000 0.627 196 A CB -0.484 18.510 19.000 -0.010 0.000 0.818 196 A HN 0.489 nan 8.150 nan 0.000 0.445 197 K N -0.580 119.818 120.400 -0.004 0.000 2.057 197 K HA 0.018 4.338 4.320 -0.001 0.000 0.206 197 K C 1.954 178.553 176.600 -0.001 0.000 1.050 197 K CA 1.054 57.341 56.287 -0.001 0.000 0.935 197 K CB -0.328 32.174 32.500 0.002 0.000 0.715 197 K HN 0.443 nan 8.250 nan 0.000 0.439 198 L N 1.111 122.333 121.223 -0.001 0.000 2.012 198 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 198 L C 2.169 179.036 176.870 -0.005 0.000 1.073 198 L CA 1.540 56.380 54.840 0.000 0.000 0.748 198 L CB -0.211 41.850 42.059 0.003 0.000 0.891 198 L HN 0.264 nan 8.230 nan 0.000 0.431 199 L N -1.166 120.051 121.223 -0.011 0.000 2.131 199 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 199 L C 2.628 179.490 176.870 -0.012 0.000 1.087 199 L CA 0.643 55.473 54.840 -0.017 0.000 0.767 199 L CB -0.529 41.513 42.059 -0.028 0.000 0.917 199 L HN 0.237 nan 8.230 nan 0.000 0.441 200 E N 0.656 120.850 120.200 -0.009 0.000 2.058 200 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 200 E C 2.088 178.686 176.600 -0.004 0.000 0.997 200 E CA 1.563 57.959 56.400 -0.006 0.000 0.801 200 E CB -0.166 29.532 29.700 -0.004 0.000 0.746 200 E HN 0.471 nan 8.360 nan 0.000 0.450 201 G N -0.257 108.541 108.800 -0.002 0.000 2.534 201 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 201 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 201 G C 1.350 176.249 174.900 -0.001 0.000 1.128 201 G CA 0.673 45.772 45.100 -0.001 0.000 0.784 201 G HN 0.341 nan 8.290 nan 0.000 0.542 202 G N -0.762 108.036 108.800 -0.003 0.000 3.233 202 G HA2 0.400 4.359 3.960 -0.001 0.000 0.227 202 G HA3 0.400 4.359 3.960 -0.001 0.000 0.227 202 G C 0.255 175.152 174.900 -0.005 0.000 1.175 202 G CA 0.915 46.012 45.100 -0.004 0.000 0.781 202 G HN 0.984 nan 8.290 nan 0.000 0.542 203 S N 0.000 115.697 115.700 -0.005 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 203 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 203 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517