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 1qrh_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINIRNGL LVGKRGDQDL MAAGNAIEKS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.612 174.600 0.019 0.000 1.055 17 S CA 0.000 58.222 58.200 0.037 0.000 1.107 17 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 18 Q N -0.337 119.457 119.800 -0.010 0.000 2.427 18 Q HA 0.215 nan 4.340 nan 0.000 0.232 18 Q C 0.917 176.907 176.000 -0.017 0.000 1.018 18 Q CA -1.192 54.608 55.803 -0.006 0.000 0.965 18 Q CB 1.375 30.113 28.738 -0.001 0.000 1.232 18 Q HN 0.108 8.352 8.270 -0.042 0.000 0.510 19 G N -0.724 108.074 108.800 -0.002 0.000 2.394 19 G HA2 -0.123 nan 3.960 nan 0.000 0.215 19 G HA3 -0.123 nan 3.960 nan 0.000 0.215 19 G C 1.403 176.313 174.900 0.016 0.000 1.165 19 G CA 1.513 46.616 45.100 0.005 0.000 0.784 19 G HN 0.299 8.590 8.290 0.001 0.000 0.535 20 V N 2.615 122.544 119.914 0.024 0.000 2.380 20 V HA -0.391 nan 4.120 nan 0.000 0.251 20 V C 1.799 178.000 176.094 0.179 0.000 1.063 20 V CA 2.641 64.989 62.300 0.080 0.000 1.055 20 V CB -0.430 31.454 31.823 0.101 0.000 0.657 20 V HN -0.012 8.185 8.190 0.012 0.000 0.455 21 I N -5.524 115.089 120.570 0.072 0.000 2.928 21 I HA -0.067 nan 4.170 nan 0.000 0.266 21 I C 1.841 178.079 176.117 0.202 0.000 1.234 21 I CA 1.767 63.136 61.300 0.115 0.000 1.483 21 I CB -2.039 35.734 38.000 -0.378 0.000 1.097 21 I HN -0.647 7.523 8.210 -0.029 0.023 0.455 22 G N 0.964 109.823 108.800 0.099 0.000 2.422 22 G HA2 -0.257 nan 3.960 nan 0.000 0.218 22 G HA3 -0.257 nan 3.960 nan 0.000 0.218 22 G C 1.026 175.969 174.900 0.072 0.000 1.140 22 G CA 2.191 47.343 45.100 0.086 0.000 0.775 22 G HN 0.155 8.335 8.290 0.054 0.142 0.545 23 I N 1.920 122.516 120.570 0.043 0.000 2.202 23 I HA -0.488 nan 4.170 nan 0.000 0.242 23 I C 1.452 177.524 176.117 -0.075 0.000 1.091 23 I CA 3.100 64.368 61.300 -0.053 0.000 1.368 23 I CB 0.015 37.919 38.000 -0.159 0.000 1.058 23 I HN -0.871 7.373 8.210 0.056 0.000 0.410 24 F N -1.444 118.445 119.950 -0.102 0.000 2.171 24 F HA -0.376 nan 4.527 nan 0.000 0.300 24 F C 2.278 177.854 175.800 -0.373 0.000 1.090 24 F CA 4.277 62.115 58.000 -0.271 0.000 1.293 24 F CB -0.646 38.099 39.000 -0.425 0.000 1.013 24 F HN -0.762 7.679 8.300 0.235 0.000 0.486 25 G N -2.086 106.718 108.800 0.006 0.000 2.418 25 G HA2 -0.456 nan 3.960 nan 0.000 0.217 25 G HA3 -0.456 nan 3.960 nan 0.000 0.217 25 G C 0.472 175.398 174.900 0.044 0.000 1.158 25 G CA 1.973 47.123 45.100 0.083 0.000 0.771 25 G HN 0.124 8.525 8.290 0.185 0.000 0.545 26 D N 2.219 122.644 120.400 0.042 0.000 2.178 26 D HA -0.285 nan 4.640 nan 0.000 0.201 26 D C 1.254 177.555 176.300 0.002 0.000 0.980 26 D CA 3.482 57.490 54.000 0.013 0.000 0.842 26 D CB 0.192 40.996 40.800 0.007 0.000 0.948 26 D HN -0.692 7.709 8.370 0.052 0.000 0.472 27 Y N 0.428 120.680 120.300 -0.080 0.000 2.181 27 Y HA -0.502 nan 4.550 nan 0.000 0.288 27 Y C 1.047 176.970 175.900 0.039 0.000 1.146 27 Y CA 3.449 61.534 58.100 -0.025 0.000 1.164 27 Y CB 0.196 38.609 38.460 -0.079 0.000 0.982 27 Y HN -0.584 7.676 8.280 0.109 0.086 0.515 28 A N -2.429 120.363 122.820 -0.048 0.000 1.865 28 A HA -0.391 nan 4.320 nan 0.000 0.217 28 A C 2.285 179.807 177.584 -0.103 0.000 1.191 28 A CA 2.905 54.888 52.037 -0.090 0.000 0.623 28 A CB -0.848 18.120 19.000 -0.054 0.000 0.826 28 A HN -0.220 7.938 8.150 0.013 0.000 0.444 29 K N -0.655 119.701 120.400 -0.074 0.000 2.063 29 K HA -0.285 nan 4.320 nan 0.000 0.208 29 K C 2.459 178.965 176.600 -0.157 0.000 1.048 29 K CA 2.648 58.890 56.287 -0.075 0.000 0.928 29 K CB -0.002 32.475 32.500 -0.039 0.000 0.713 29 K HN -0.255 7.968 8.250 -0.044 0.000 0.442 30 A N -2.508 120.157 122.820 -0.258 0.000 2.125 30 A HA -0.158 nan 4.320 nan 0.000 0.219 30 A C 0.945 178.117 177.584 -0.685 0.000 1.156 30 A CA 2.375 54.140 52.037 -0.453 0.000 0.671 30 A CB -0.320 18.355 19.000 -0.543 0.000 0.794 30 A HN 0.149 8.169 8.150 -0.215 0.000 0.459 31 H N -6.169 112.735 119.070 -0.277 0.000 3.233 31 H HA 0.157 nan 4.556 nan 0.000 0.263 31 H C -0.874 174.357 175.328 -0.161 0.000 1.168 31 H CA -0.372 55.523 56.048 -0.254 0.000 1.159 31 H CB 1.895 31.414 29.762 -0.404 0.000 1.593 31 H HN -0.511 7.410 8.280 -0.284 0.189 0.580 32 D N -1.776 118.591 120.400 -0.054 0.000 2.689 32 D HA -0.349 nan 4.640 nan 0.000 0.237 32 D C -0.548 175.743 176.300 -0.015 0.000 1.148 32 D CA 1.293 55.277 54.000 -0.026 0.000 0.656 32 D CB -1.018 39.772 40.800 -0.018 0.000 1.050 32 D HN -0.273 7.929 8.370 -0.097 0.111 0.426 33 L N -1.930 119.278 121.223 -0.025 0.000 2.584 33 L HA -0.156 nan 4.340 nan 0.000 0.272 33 L C 0.389 177.245 176.870 -0.024 0.000 1.195 33 L CA 0.526 55.350 54.840 -0.026 0.000 0.920 33 L CB -0.037 42.005 42.059 -0.029 0.000 1.173 33 L HN -0.799 7.409 8.230 -0.037 0.000 0.489 34 A N 6.608 129.416 122.820 -0.020 0.000 2.409 34 A HA -0.070 nan 4.320 nan 0.000 0.246 34 A C 0.404 177.967 177.584 -0.036 0.000 1.099 34 A CA -0.073 51.953 52.037 -0.019 0.000 0.789 34 A CB 0.771 19.768 19.000 -0.005 0.000 1.053 34 A HN 0.159 8.298 8.150 -0.018 0.000 0.503 35 V N 0.516 120.402 119.914 -0.047 0.000 2.332 35 V HA -0.256 nan 4.120 nan 0.000 0.248 35 V C 1.880 177.974 176.094 0.000 0.000 1.055 35 V CA 3.557 65.819 62.300 -0.063 0.000 1.038 35 V CB -0.276 31.510 31.823 -0.062 0.000 0.651 35 V HN 0.580 8.751 8.190 -0.031 0.000 0.450 36 G N -1.295 107.519 108.800 0.024 0.000 2.422 36 G HA2 -0.393 nan 3.960 nan 0.000 0.218 36 G HA3 -0.393 nan 3.960 nan 0.000 0.218 36 G C 0.897 175.781 174.900 -0.028 0.000 1.146 36 G CA 2.612 47.748 45.100 0.061 0.000 0.769 36 G HN 0.472 8.773 8.290 0.019 0.000 0.547 37 E N 1.420 121.595 120.200 -0.042 0.000 2.072 37 E HA -0.146 nan 4.350 nan 0.000 0.191 37 E C 2.480 179.054 176.600 -0.043 0.000 0.985 37 E CA 2.420 58.778 56.400 -0.069 0.000 0.801 37 E CB -0.422 29.252 29.700 -0.044 0.000 0.750 37 E HN -0.690 7.581 8.360 -0.022 0.075 0.452 38 V N 0.417 120.329 119.914 -0.004 0.000 2.427 38 V HA -0.381 nan 4.120 nan 0.000 0.248 38 V C 1.761 177.918 176.094 0.106 0.000 1.051 38 V CA 4.239 66.576 62.300 0.062 0.000 1.048 38 V CB -0.869 30.994 31.823 0.065 0.000 0.666 38 V HN 0.396 8.578 8.190 -0.014 0.000 0.456 39 S N -0.321 115.419 115.700 0.065 0.000 2.370 39 S HA -0.462 nan 4.470 nan 0.000 0.226 39 S C 1.989 176.612 174.600 0.038 0.000 1.033 39 S CA 3.785 62.048 58.200 0.105 0.000 1.011 39 S CB -0.391 62.930 63.200 0.201 0.000 0.852 39 S HN 0.101 8.436 8.310 0.043 0.000 0.457 40 K N 1.356 121.648 120.400 -0.179 0.000 2.057 40 K HA -0.300 nan 4.320 nan 0.000 0.207 40 K C 2.291 178.850 176.600 -0.068 0.000 1.049 40 K CA 3.198 59.322 56.287 -0.272 0.000 0.931 40 K CB -0.149 32.100 32.500 -0.418 0.000 0.714 40 K HN -0.498 7.618 8.250 -0.223 0.000 0.440 41 L N -0.605 120.614 121.223 -0.007 0.000 2.131 41 L HA -0.363 nan 4.340 nan 0.000 0.210 41 L C 1.948 178.880 176.870 0.103 0.000 1.092 41 L CA 3.045 57.902 54.840 0.028 0.000 0.759 41 L CB -0.135 41.914 42.059 -0.015 0.000 0.903 41 L HN -0.314 7.836 8.230 -0.016 0.071 0.435 42 V N -0.002 120.057 119.914 0.242 0.000 2.307 42 V HA -0.500 nan 4.120 nan 0.000 0.245 42 V C 1.700 177.820 176.094 0.044 0.000 1.045 42 V CA 4.691 67.160 62.300 0.280 0.000 1.024 42 V CB -1.045 30.889 31.823 0.185 0.000 0.651 42 V HN 0.238 8.459 8.190 0.211 0.095 0.449 43 K N -0.629 119.786 120.400 0.024 0.000 2.113 43 K HA -0.434 nan 4.320 nan 0.000 0.208 43 K C 1.821 178.369 176.600 -0.085 0.000 1.047 43 K CA 3.625 59.899 56.287 -0.021 0.000 0.928 43 K CB -0.339 32.231 32.500 0.116 0.000 0.716 43 K HN -0.268 8.025 8.250 0.071 0.000 0.446 44 K N -1.560 118.809 120.400 -0.052 0.000 2.103 44 K HA -0.233 nan 4.320 nan 0.000 0.204 44 K C 2.102 178.586 176.600 -0.194 0.000 1.052 44 K CA 2.929 59.181 56.287 -0.057 0.000 0.945 44 K CB -0.059 32.449 32.500 0.012 0.000 0.722 44 K HN -0.278 7.883 8.250 -0.022 0.076 0.443 45 A N -0.660 121.936 122.820 -0.374 0.000 1.930 45 A HA -0.197 nan 4.320 nan 0.000 0.217 45 A C 2.470 179.984 177.584 -0.117 0.000 1.175 45 A CA 2.837 54.550 52.037 -0.541 0.000 0.627 45 A CB -0.703 18.082 19.000 -0.359 0.000 0.815 45 A HN -0.064 7.757 8.150 -0.260 0.172 0.443 46 L N -2.807 118.322 121.223 -0.158 0.000 2.044 46 L HA -0.364 nan 4.340 nan 0.000 0.205 46 L C 2.136 178.834 176.870 -0.287 0.000 1.075 46 L CA 2.951 57.599 54.840 -0.320 0.000 0.747 46 L CB -0.189 41.330 42.059 -0.900 0.000 0.903 46 L HN 0.191 8.311 8.230 -0.185 0.000 0.435 47 S N -1.458 114.059 115.700 -0.305 0.000 2.469 47 S HA -0.345 nan 4.470 nan 0.000 0.238 47 S C 1.664 176.310 174.600 0.077 0.000 0.998 47 S CA 3.129 61.365 58.200 0.060 0.000 0.957 47 S CB -0.381 62.914 63.200 0.158 0.000 0.764 47 S HN -0.087 7.984 8.310 -0.398 0.000 0.514 48 N N -0.461 118.246 118.700 0.010 0.000 2.416 48 N HA 0.015 nan 4.740 nan 0.000 0.177 48 N C 0.841 176.345 175.510 -0.010 0.000 1.036 48 N CA 2.041 55.114 53.050 0.038 0.000 0.901 48 N CB 0.795 39.332 38.487 0.085 0.000 0.976 48 N HN -0.324 7.933 8.380 -0.047 0.095 0.444 49 E N -2.233 117.916 120.200 -0.084 0.000 2.251 49 E HA -0.029 nan 4.350 nan 0.000 0.194 49 E C -0.296 176.015 176.600 -0.482 0.000 0.964 49 E CA 0.957 57.182 56.400 -0.291 0.000 0.868 49 E CB 1.353 30.829 29.700 -0.374 0.000 0.828 49 E HN -0.538 7.613 8.360 -0.064 0.171 0.481 50 Y N -1.253 119.108 120.300 0.102 0.000 2.658 50 Y HA 0.448 nan 4.550 nan 0.000 0.362 50 Y C -1.663 174.336 175.900 0.165 0.000 1.017 50 Y CA -3.317 54.873 58.100 0.150 0.000 1.134 50 Y CB -0.322 38.284 38.460 0.243 0.000 1.144 50 Y HN 0.094 8.422 8.280 0.080 0.000 0.655 51 P HA -0.140 nan 4.420 nan 0.000 0.225 51 P C -0.454 176.927 177.300 0.134 0.000 1.148 51 P CA 1.519 64.707 63.100 0.146 0.000 0.779 51 P CB -0.003 31.747 31.700 0.084 0.000 0.780 52 Q N -3.848 116.031 119.800 0.132 0.000 2.408 52 Q HA -0.027 nan 4.340 nan 0.000 0.205 52 Q C -0.452 175.576 176.000 0.048 0.000 0.919 52 Q CA -0.185 55.661 55.803 0.071 0.000 0.932 52 Q CB -0.229 28.530 28.738 0.037 0.000 1.058 52 Q HN -0.137 8.179 8.270 0.164 0.052 0.517 53 L N 0.316 121.606 121.223 0.110 0.000 2.343 53 L HA 0.198 nan 4.340 nan 0.000 0.275 53 L C -0.532 176.334 176.870 -0.007 0.000 1.056 53 L CA -0.821 54.010 54.840 -0.015 0.000 0.804 53 L CB 1.191 43.222 42.059 -0.047 0.000 1.203 53 L HN -0.527 7.672 8.230 0.222 0.164 0.440 54 S N 2.630 118.222 115.700 -0.180 0.000 2.422 54 S HA 0.213 nan 4.470 nan 0.000 0.298 54 S C -1.550 172.967 174.600 -0.138 0.000 1.118 54 S CA -0.081 58.084 58.200 -0.058 0.000 1.083 54 S CB 0.592 63.759 63.200 -0.056 0.000 0.971 54 S HN 0.500 8.664 8.310 -0.244 0.000 0.478 55 F N 4.648 124.755 119.950 0.261 0.000 2.483 55 F HA 0.678 nan 4.527 nan 0.000 0.329 55 F C -0.812 175.184 175.800 0.326 0.000 1.064 55 F CA -0.827 57.367 58.000 0.322 0.000 0.986 55 F CB 2.735 41.852 39.000 0.196 0.000 1.218 55 F HN 0.253 8.824 8.300 0.453 0.000 0.484 56 R N 1.001 121.744 120.500 0.405 0.000 2.584 56 R HA 0.369 nan 4.340 nan 0.000 0.276 56 R C -2.943 173.433 176.300 0.127 0.000 1.046 56 R CA -1.210 54.944 56.100 0.091 0.000 0.906 56 R CB 4.599 34.603 30.300 -0.494 0.000 1.215 56 R HN 0.554 9.112 8.270 0.482 0.000 0.449 57 Y N 4.674 124.970 120.300 -0.007 0.000 2.387 57 Y HA 0.650 nan 4.550 nan 0.000 0.336 57 Y C -1.632 174.231 175.900 -0.061 0.000 1.067 57 Y CA -1.358 56.735 58.100 -0.011 0.000 1.114 57 Y CB 1.786 40.252 38.460 0.011 0.000 1.208 57 Y HN 0.264 8.658 8.280 0.190 0.000 0.458 58 R N 5.053 125.083 120.500 -0.783 0.000 2.725 58 R HA 0.362 nan 4.340 nan 0.000 0.277 58 R C -1.538 174.299 176.300 -0.772 0.000 0.987 58 R CA -1.507 54.257 56.100 -0.561 0.000 0.901 58 R CB 3.712 33.805 30.300 -0.345 0.000 1.207 58 R HN 0.967 8.473 8.270 -1.118 0.093 0.463 59 D N 0.763 120.923 120.400 -0.399 0.000 2.433 59 D HA 0.133 nan 4.640 nan 0.000 0.211 59 D C -1.077 175.130 176.300 -0.155 0.000 1.114 59 D CA -0.249 53.601 54.000 -0.251 0.000 0.837 59 D CB 0.951 41.732 40.800 -0.032 0.000 0.984 59 D HN 0.270 8.488 8.370 -0.255 0.000 0.505 60 S N -2.264 113.336 115.700 -0.167 0.000 2.587 60 S HA 0.236 nan 4.470 nan 0.000 0.269 60 S C -2.251 172.255 174.600 -0.157 0.000 1.154 60 S CA -0.822 57.298 58.200 -0.134 0.000 0.824 60 S CB 2.436 65.581 63.200 -0.090 0.000 1.118 60 S HN -0.850 7.344 8.310 -0.194 0.000 0.462 61 I N 0.708 121.175 120.570 -0.173 0.000 2.499 61 I HA 0.393 nan 4.170 nan 0.000 0.288 61 I C -1.640 174.364 176.117 -0.189 0.000 1.048 61 I CA -0.797 60.365 61.300 -0.230 0.000 1.062 61 I CB 3.632 41.381 38.000 -0.418 0.000 1.238 61 I HN 0.642 8.760 8.210 -0.153 0.000 0.426 62 K N 5.911 126.225 120.400 -0.144 0.000 2.118 62 K HA 0.434 nan 4.320 nan 0.000 0.267 62 K C 0.692 177.233 176.600 -0.099 0.000 0.991 62 K CA -1.935 54.292 56.287 -0.099 0.000 0.916 62 K CB 0.787 33.251 32.500 -0.061 0.000 1.041 62 K HN -0.202 8.151 8.250 -0.133 -0.183 0.455 63 K N 4.026 124.385 120.400 -0.069 0.000 2.218 63 K HA -0.363 nan 4.320 nan 0.000 0.205 63 K C 1.995 178.576 176.600 -0.032 0.000 1.046 63 K CA 3.270 59.526 56.287 -0.052 0.000 0.933 63 K CB -0.748 31.738 32.500 -0.023 0.000 0.728 63 K HN 0.781 8.883 8.250 -0.054 0.116 0.454 64 T N -3.384 111.154 114.554 -0.026 0.000 2.788 64 T HA -0.245 nan 4.350 nan 0.000 0.268 64 T C 2.116 176.830 174.700 0.023 0.000 1.044 64 T CA 3.866 65.963 62.100 -0.005 0.000 1.139 64 T CB -1.134 67.730 68.868 -0.005 0.000 0.867 64 T HN 0.279 8.481 8.240 -0.031 0.019 0.454 65 E N 2.084 122.295 120.200 0.018 0.000 2.038 65 E HA -0.377 nan 4.350 nan 0.000 0.195 65 E C 2.159 178.882 176.600 0.204 0.000 1.000 65 E CA 2.962 59.424 56.400 0.102 0.000 0.803 65 E CB -0.398 29.326 29.700 0.039 0.000 0.750 65 E HN -0.357 7.990 8.360 -0.021 0.000 0.448 66 I N -0.106 120.504 120.570 0.065 0.000 2.127 66 I HA -0.594 nan 4.170 nan 0.000 0.241 66 I C 1.963 178.175 176.117 0.158 0.000 1.075 66 I CA 4.295 65.694 61.300 0.165 0.000 1.334 66 I CB -0.311 37.687 38.000 -0.002 0.000 1.040 66 I HN -0.811 7.359 8.210 -0.068 0.000 0.405 67 N N -0.828 117.918 118.700 0.076 0.000 2.104 67 N HA -0.367 nan 4.740 nan 0.000 0.190 67 N C 2.523 178.068 175.510 0.059 0.000 1.024 67 N CA 3.301 56.381 53.050 0.051 0.000 0.853 67 N CB -0.751 37.745 38.487 0.015 0.000 1.008 67 N HN -0.011 8.395 8.380 0.043 0.000 0.424 68 E N 0.329 120.573 120.200 0.073 0.000 2.106 68 E HA -0.217 nan 4.350 nan 0.000 0.192 68 E C 1.919 178.560 176.600 0.067 0.000 0.984 68 E CA 2.588 59.026 56.400 0.063 0.000 0.806 68 E CB -0.381 29.360 29.700 0.068 0.000 0.750 68 E HN -0.059 8.349 8.360 0.080 0.000 0.458 69 A N -0.177 122.710 122.820 0.111 0.000 1.933 69 A HA -0.196 nan 4.320 nan 0.000 0.218 69 A C 2.310 179.922 177.584 0.047 0.000 1.175 69 A CA 2.974 55.053 52.037 0.070 0.000 0.628 69 A CB -0.542 18.526 19.000 0.113 0.000 0.814 69 A HN -0.127 8.127 8.150 0.173 0.000 0.444 70 L N -2.449 118.814 121.223 0.067 0.000 2.056 70 L HA -0.277 nan 4.340 nan 0.000 0.207 70 L C 2.025 178.908 176.870 0.022 0.000 1.078 70 L CA 2.360 57.225 54.840 0.042 0.000 0.749 70 L CB -0.700 41.386 42.059 0.046 0.000 0.901 70 L HN -0.140 8.054 8.230 0.095 0.093 0.433 71 K N -1.989 118.424 120.400 0.021 0.000 2.148 71 K HA -0.278 nan 4.320 nan 0.000 0.204 71 K C 2.109 178.712 176.600 0.005 0.000 1.050 71 K CA 2.602 58.895 56.287 0.010 0.000 0.942 71 K CB -0.286 32.219 32.500 0.009 0.000 0.724 71 K HN -0.050 8.218 8.250 0.030 0.000 0.446 72 K N -3.055 117.348 120.400 0.005 0.000 2.280 72 K HA -0.194 nan 4.320 nan 0.000 0.202 72 K C 0.676 177.270 176.600 -0.010 0.000 1.047 72 K CA 2.089 58.373 56.287 -0.005 0.000 0.942 72 K CB 0.076 32.569 32.500 -0.012 0.000 0.739 72 K HN -0.579 7.666 8.250 0.012 0.012 0.457 73 I N -2.833 117.734 120.570 -0.005 0.000 2.512 73 I HA -0.112 nan 4.170 nan 0.000 0.247 73 I C 0.303 176.418 176.117 -0.004 0.000 1.094 73 I CA 1.743 63.039 61.300 -0.006 0.000 1.427 73 I CB 1.564 39.561 38.000 -0.004 0.000 1.149 73 I HN -0.596 7.447 8.210 -0.000 0.167 0.438 74 D N -2.189 118.210 120.400 -0.001 0.000 2.970 74 D HA 0.337 nan 4.640 nan 0.000 0.230 74 D C -1.800 174.500 176.300 0.000 0.000 1.276 74 D CA -2.465 51.535 54.000 -0.001 0.000 0.910 74 D CB 2.728 43.528 40.800 -0.000 0.000 1.590 74 D HN -0.574 7.797 8.370 0.001 0.000 0.551 75 P HA 0.020 nan 4.420 nan 0.000 0.239 75 P C -0.417 176.882 177.300 -0.002 0.000 1.184 75 P CA 0.974 64.073 63.100 -0.001 0.000 0.760 75 P CB 0.042 31.741 31.700 -0.002 0.000 0.884 76 D N -1.572 118.828 120.400 -0.001 0.000 2.350 76 D HA 0.122 nan 4.640 nan 0.000 0.213 76 D C 0.150 176.451 176.300 0.001 0.000 1.031 76 D CA 0.591 54.591 54.000 -0.001 0.000 0.861 76 D CB 0.562 41.363 40.800 0.001 0.000 0.926 76 D HN -0.433 8.114 8.370 -0.000 -0.177 0.520 77 L N -0.234 120.990 121.223 0.002 0.000 2.431 77 L HA 0.174 nan 4.340 nan 0.000 0.260 77 L C 1.178 178.051 176.870 0.005 0.000 1.098 77 L CA -0.451 54.393 54.840 0.006 0.000 0.800 77 L CB 0.880 42.944 42.059 0.009 0.000 1.210 77 L HN -0.119 7.942 8.230 0.002 0.170 0.465 78 G N -0.964 107.842 108.800 0.009 0.000 2.203 78 G HA2 -0.382 nan 3.960 nan 0.000 0.263 78 G HA3 -0.382 nan 3.960 nan 0.000 0.263 78 G C 1.110 176.001 174.900 -0.015 0.000 1.012 78 G CA 0.876 45.980 45.100 0.007 0.000 0.749 78 G HN 0.416 8.714 8.290 0.013 0.000 0.512 79 G N -1.334 107.453 108.800 -0.022 0.000 2.813 79 G HA2 -0.073 nan 3.960 nan 0.000 0.209 79 G HA3 -0.073 nan 3.960 nan 0.000 0.209 79 G C -0.797 174.048 174.900 -0.091 0.000 1.150 79 G CA 0.125 45.198 45.100 -0.044 0.000 0.785 79 G HN 0.363 8.619 8.290 -0.012 0.027 0.535 80 T N -1.680 112.810 114.554 -0.107 0.000 2.855 80 T HA 0.183 nan 4.350 nan 0.000 0.281 80 T C -1.353 173.184 174.700 -0.272 0.000 1.007 80 T CA -1.263 60.691 62.100 -0.244 0.000 1.009 80 T CB 1.444 70.197 68.868 -0.192 0.000 0.983 80 T HN -0.505 7.652 8.240 -0.061 0.046 0.455 81 L N 1.630 122.569 121.223 -0.473 0.000 2.737 81 L HA 0.382 nan 4.340 nan 0.000 0.261 81 L C -0.678 175.933 176.870 -0.432 0.000 0.949 81 L CA 0.635 55.283 54.840 -0.320 0.000 0.952 81 L CB 1.829 43.799 42.059 -0.149 0.000 1.337 81 L HN 0.111 7.963 8.230 -0.631 0.000 0.430 82 F N 4.445 124.394 119.950 -0.001 0.000 2.274 82 F HA 0.167 nan 4.527 nan 0.000 0.288 82 F C 0.712 176.511 175.800 -0.002 0.000 1.069 82 F CA 0.650 58.649 58.000 -0.001 0.000 1.343 82 F CB -0.096 38.903 39.000 -0.001 0.000 1.089 82 F HN -0.207 8.131 8.300 0.063 0.000 0.517 83 V N 1.581 121.600 119.914 0.175 0.000 2.364 83 V HA 0.159 nan 4.120 nan 0.000 0.272 83 V C 0.194 176.311 176.094 0.040 0.000 1.036 83 V CA -0.875 61.477 62.300 0.088 0.000 0.880 83 V CB 0.171 32.040 31.823 0.077 0.000 0.991 83 V HN -0.193 8.132 8.190 0.226 0.000 0.460 84 S N 8.762 124.473 115.700 0.019 0.000 2.359 84 S HA -0.330 nan 4.470 nan 0.000 0.224 84 S C 0.277 174.876 174.600 -0.002 0.000 1.035 84 S CA 3.205 61.405 58.200 -0.001 0.000 1.018 84 S CB -0.030 63.168 63.200 -0.003 0.000 0.876 84 S HN 0.546 8.870 8.310 0.024 0.000 0.448 85 N N -1.836 116.866 118.700 0.004 0.000 2.362 85 N HA 0.067 nan 4.740 nan 0.000 0.211 85 N C -0.778 174.730 175.510 -0.003 0.000 1.170 85 N CA -0.261 52.788 53.050 -0.002 0.000 0.828 85 N CB -0.682 37.805 38.487 -0.000 0.000 1.034 85 N HN -0.196 8.190 8.380 0.010 0.000 0.475 86 S N 0.887 116.588 115.700 0.003 0.000 2.549 86 S HA 0.023 nan 4.470 nan 0.000 0.279 86 S C -0.663 173.927 174.600 -0.016 0.000 1.321 86 S CA 1.187 59.389 58.200 0.004 0.000 1.054 86 S CB 0.890 64.104 63.200 0.023 0.000 0.899 86 S HN -0.646 7.550 8.310 0.005 0.117 0.497 87 S N 0.915 116.602 115.700 -0.020 0.000 2.651 87 S HA 0.740 nan 4.470 nan 0.000 0.279 87 S C -1.450 173.125 174.600 -0.042 0.000 1.148 87 S CA -1.121 57.053 58.200 -0.043 0.000 0.837 87 S CB 3.374 66.545 63.200 -0.048 0.000 1.138 87 S HN -0.097 8.207 8.310 -0.010 0.000 0.478 88 I N 1.712 122.241 120.570 -0.067 0.000 2.404 88 I HA 0.192 nan 4.170 nan 0.000 0.293 88 I C -1.230 174.852 176.117 -0.058 0.000 0.992 88 I CA -1.533 59.734 61.300 -0.055 0.000 1.149 88 I CB 2.124 40.078 38.000 -0.077 0.000 1.315 88 I HN 0.933 8.975 8.210 -0.093 0.112 0.446 89 K N 7.945 128.326 120.400 -0.031 0.000 2.842 89 K HA 0.377 nan 4.320 nan 0.000 0.176 89 K C -2.769 173.822 176.600 -0.015 0.000 1.080 89 K CA -3.379 52.888 56.287 -0.032 0.000 0.954 89 K CB 1.059 33.547 32.500 -0.020 0.000 1.203 89 K HN 0.271 8.513 8.250 -0.014 0.000 0.611 90 P HA -0.054 nan 4.420 nan 0.000 0.267 90 P C 0.199 177.490 177.300 -0.015 0.000 1.209 90 P CA -0.321 62.770 63.100 -0.015 0.000 0.763 90 P CB 0.647 32.310 31.700 -0.061 0.000 0.816 91 D N 3.805 124.211 120.400 0.011 0.000 2.392 91 D HA -0.293 nan 4.640 nan 0.000 0.228 91 D C 1.100 177.423 176.300 0.038 0.000 1.003 91 D CA 1.779 55.796 54.000 0.029 0.000 0.917 91 D CB -0.860 39.965 40.800 0.042 0.000 0.890 91 D HN -0.089 8.481 8.370 0.020 -0.188 0.532 92 G N -3.756 105.053 108.800 0.016 0.000 2.762 92 G HA2 0.089 nan 3.960 nan 0.000 0.209 92 G HA3 0.089 nan 3.960 nan 0.000 0.209 92 G C -0.698 174.265 174.900 0.106 0.000 1.134 92 G CA -0.526 44.600 45.100 0.043 0.000 0.781 92 G HN -0.630 7.586 8.290 -0.019 0.062 0.528 93 G N -0.508 108.295 108.800 0.005 0.000 2.712 93 G HA2 -0.309 nan 3.960 nan 0.000 0.683 93 G HA3 -0.309 nan 3.960 nan 0.000 0.683 93 G C -2.295 172.482 174.900 -0.204 0.000 1.320 93 G CA -0.638 44.382 45.100 -0.134 0.000 0.847 93 G HN -0.409 7.742 8.290 -0.035 0.119 0.553 94 I N -0.764 119.579 120.570 -0.379 0.000 2.441 94 I HA 0.604 nan 4.170 nan 0.000 0.295 94 I C -1.140 174.861 176.117 -0.193 0.000 0.994 94 I CA -0.894 60.273 61.300 -0.222 0.000 1.144 94 I CB 2.323 40.222 38.000 -0.168 0.000 1.314 94 I HN 0.402 8.128 8.210 -0.617 0.114 0.445 95 V N 6.489 126.402 119.914 -0.003 0.000 2.513 95 V HA 0.589 nan 4.120 nan 0.000 0.299 95 V C -1.279 174.910 176.094 0.160 0.000 1.035 95 V CA -1.456 60.916 62.300 0.121 0.000 0.889 95 V CB 1.366 33.307 31.823 0.198 0.000 0.988 95 V HN 0.681 8.873 8.190 0.002 0.000 0.440 96 E N 4.928 125.260 120.200 0.219 0.000 2.343 96 E HA 0.767 nan 4.350 nan 0.000 0.270 96 E C -2.576 174.265 176.600 0.401 0.000 0.895 96 E CA -1.620 54.961 56.400 0.301 0.000 0.767 96 E CB 4.835 34.711 29.700 0.293 0.000 1.248 96 E HN 0.555 9.041 8.360 0.212 0.000 0.440 97 V N 0.653 120.696 119.914 0.215 0.000 2.628 97 V HA 0.600 nan 4.120 nan 0.000 0.306 97 V C -2.309 173.617 176.094 -0.279 0.000 1.045 97 V CA -2.724 59.438 62.300 -0.230 0.000 0.905 97 V CB 3.515 35.016 31.823 -0.536 0.000 0.997 97 V HN 0.670 8.985 8.190 0.208 0.000 0.436 98 K N 7.832 127.784 120.400 -0.747 0.000 2.276 98 K HA 0.279 nan 4.320 nan 0.000 0.285 98 K C -0.741 175.543 176.600 -0.526 0.000 1.062 98 K CA -0.468 55.221 56.287 -0.998 0.000 0.918 98 K CB 0.946 32.614 32.500 -1.387 0.000 1.055 98 K HN 0.261 8.064 8.250 -0.745 0.000 0.477 99 D N 5.804 125.995 120.400 -0.348 0.000 2.440 99 D HA 0.071 nan 4.640 nan 0.000 0.269 99 D C 1.136 177.315 176.300 -0.201 0.000 1.249 99 D CA -1.179 52.711 54.000 -0.183 0.000 1.055 99 D CB 1.066 41.865 40.800 -0.002 0.000 1.104 99 D HN 0.516 8.679 8.370 -0.345 0.000 0.561 100 D N -1.692 118.572 120.400 -0.226 0.000 2.378 100 D HA -0.103 nan 4.640 nan 0.000 0.227 100 D C 0.130 176.073 176.300 -0.595 0.000 1.012 100 D CA 2.035 55.756 54.000 -0.466 0.000 0.905 100 D CB -0.002 40.421 40.800 -0.629 0.000 0.895 100 D HN 0.262 8.552 8.370 -0.133 0.000 0.532 101 Y N -3.325 116.904 120.300 -0.118 0.000 2.660 101 Y HA 0.178 nan 4.550 nan 0.000 0.254 101 Y C 0.706 176.538 175.900 -0.113 0.000 1.176 101 Y CA -1.069 56.975 58.100 -0.094 0.000 1.195 101 Y CB -0.394 38.025 38.460 -0.068 0.000 1.190 101 Y HN -0.747 7.713 8.280 0.070 -0.137 0.535 102 G N -0.536 108.224 108.800 -0.067 0.000 2.205 102 G HA2 -0.498 nan 3.960 nan 0.000 0.261 102 G HA3 -0.498 nan 3.960 nan 0.000 0.261 102 G C -0.165 174.626 174.900 -0.182 0.000 0.980 102 G CA 0.270 45.287 45.100 -0.138 0.000 0.632 102 G HN -0.428 7.716 8.290 -0.136 0.064 0.533 103 E N 0.365 120.504 120.200 -0.102 0.000 2.366 103 E HA 0.083 nan 4.350 nan 0.000 0.266 103 E C -0.896 175.599 176.600 -0.175 0.000 1.051 103 E CA -1.228 55.133 56.400 -0.066 0.000 0.884 103 E CB 1.200 30.897 29.700 -0.004 0.000 1.006 103 E HN -0.439 7.931 8.360 -0.009 -0.016 0.417 104 W N 0.320 121.617 121.300 -0.004 0.000 2.308 104 W HA 0.264 nan 4.660 nan 0.000 0.311 104 W C -0.323 176.185 176.519 -0.018 0.000 1.088 104 W CA -0.846 56.492 57.345 -0.011 0.000 1.309 104 W CB 0.779 30.246 29.460 0.012 0.000 1.229 104 W HN 0.096 8.439 8.180 0.272 0.000 0.427 105 R N 3.750 124.362 120.500 0.187 0.000 2.229 105 R HA 0.344 nan 4.340 nan 0.000 0.332 105 R C -1.395 175.017 176.300 0.187 0.000 0.989 105 R CA -2.344 53.836 56.100 0.132 0.000 0.842 105 R CB 0.318 30.663 30.300 0.075 0.000 1.119 105 R HN 0.977 9.319 8.270 0.119 0.000 0.456 106 V N 4.959 124.975 119.914 0.170 0.000 2.585 106 V HA 0.131 nan 4.120 nan 0.000 0.296 106 V C -0.291 175.933 176.094 0.217 0.000 1.035 106 V CA 1.111 63.517 62.300 0.177 0.000 1.084 106 V CB 0.461 32.377 31.823 0.156 0.000 0.953 106 V HN 0.369 8.625 8.190 0.109 0.000 0.483 107 V N 2.997 123.027 119.914 0.195 0.000 3.635 107 V HA 0.481 nan 4.120 nan 0.000 0.266 107 V C -1.434 174.719 176.094 0.099 0.000 1.316 107 V CA 0.029 62.447 62.300 0.196 0.000 1.060 107 V CB 1.504 33.444 31.823 0.196 0.000 0.820 107 V HN 0.898 9.089 8.190 0.180 0.107 0.447 108 L N -0.788 120.461 121.223 0.045 0.000 2.588 108 L HA 0.499 nan 4.340 nan 0.000 0.263 108 L C -2.612 174.197 176.870 -0.101 0.000 0.935 108 L CA 0.328 55.144 54.840 -0.040 0.000 0.891 108 L CB 3.139 45.190 42.059 -0.013 0.000 1.318 108 L HN -0.610 7.661 8.230 0.069 0.000 0.409 109 V N 4.343 124.114 119.914 -0.238 0.000 2.735 109 V HA 0.853 nan 4.120 nan 0.000 0.310 109 V C -2.228 173.540 176.094 -0.542 0.000 1.061 109 V CA -1.773 60.303 62.300 -0.374 0.000 0.913 109 V CB 3.717 35.252 31.823 -0.479 0.000 1.005 109 V HN 0.680 8.701 8.190 -0.280 0.000 0.428 110 A N 5.662 128.231 122.820 -0.419 0.000 2.475 110 A HA 0.961 nan 4.320 nan 0.000 0.301 110 A C -2.638 174.796 177.584 -0.250 0.000 1.059 110 A CA -1.472 50.365 52.037 -0.334 0.000 0.710 110 A CB 3.303 22.248 19.000 -0.092 0.000 1.288 110 A HN -0.005 7.962 8.150 -0.305 0.000 0.408 111 E N -1.051 119.048 120.200 -0.169 0.000 2.393 111 E HA 0.610 nan 4.350 nan 0.000 0.273 111 E C -2.176 174.457 176.600 0.056 0.000 0.918 111 E CA -1.486 54.894 56.400 -0.033 0.000 0.773 111 E CB 5.417 35.123 29.700 0.011 0.000 1.275 111 E HN 0.814 9.051 8.360 -0.205 0.000 0.451 112 A N 1.183 124.042 122.820 0.065 0.000 2.499 112 A HA 0.511 nan 4.320 nan 0.000 0.280 112 A C -1.466 176.172 177.584 0.090 0.000 1.135 112 A CA -0.396 51.683 52.037 0.069 0.000 0.744 112 A CB 1.317 20.338 19.000 0.035 0.000 1.213 112 A HN 0.290 8.862 8.150 0.059 -0.387 0.434 113 K N 3.118 123.531 120.400 0.022 0.000 2.238 113 K HA 0.400 nan 4.320 nan 0.000 0.239 113 K C -1.670 174.937 176.600 0.012 0.000 0.987 113 K CA -2.440 53.896 56.287 0.082 0.000 0.857 113 K CB 3.054 35.577 32.500 0.037 0.000 1.154 113 K HN 0.416 8.643 8.250 -0.037 0.000 0.439 114 H N -1.296 117.883 119.070 0.182 0.000 2.679 114 H HA 0.580 nan 4.556 nan 0.000 0.360 114 H C -1.098 174.421 175.328 0.318 0.000 1.105 114 H CA -0.565 55.642 56.048 0.264 0.000 1.196 114 H CB 2.313 32.181 29.762 0.177 0.000 1.636 114 H HN 0.094 8.569 8.280 0.324 0.000 0.531 115 Q N 3.009 123.098 119.800 0.482 0.000 2.386 115 Q HA 0.254 nan 4.340 nan 0.000 0.274 115 Q C -1.451 174.570 176.000 0.035 0.000 1.011 115 Q CA -0.256 55.680 55.803 0.221 0.000 0.867 115 Q CB 4.384 33.219 28.738 0.161 0.000 1.409 115 Q HN 0.638 9.240 8.270 0.552 0.000 0.395 116 G N 2.493 111.302 108.800 0.015 0.000 3.269 116 G HA2 -0.284 nan 3.960 nan 0.000 0.668 116 G HA3 -0.284 nan 3.960 nan 0.000 0.668 116 G C -0.498 174.418 174.900 0.027 0.000 1.100 116 G CA -0.248 44.838 45.100 -0.023 0.000 0.940 116 G HN 0.373 8.690 8.290 0.045 0.000 0.438 117 K N 3.900 124.316 120.400 0.026 0.000 2.444 117 K HA -0.024 nan 4.320 nan 0.000 0.193 117 K C 0.472 177.084 176.600 0.021 0.000 1.024 117 K CA 0.246 56.552 56.287 0.033 0.000 1.077 117 K CB -0.186 32.330 32.500 0.028 0.000 0.833 117 K HN 0.334 8.594 8.250 0.016 0.000 0.517 118 D N 0.714 121.119 120.400 0.010 0.000 2.106 118 D HA -0.310 nan 4.640 nan 0.000 0.191 118 D C 1.827 178.133 176.300 0.010 0.000 0.997 118 D CA 3.698 57.701 54.000 0.005 0.000 0.834 118 D CB -0.440 40.357 40.800 -0.005 0.000 0.956 118 D HN -0.667 7.615 8.370 0.003 0.090 0.448 119 I N -2.681 117.898 120.570 0.016 0.000 2.264 119 I HA -0.435 nan 4.170 nan 0.000 0.248 119 I C 2.072 178.199 176.117 0.017 0.000 1.111 119 I CA 3.064 64.374 61.300 0.017 0.000 1.382 119 I CB -0.106 37.907 38.000 0.022 0.000 1.060 119 I HN -0.199 8.021 8.210 0.018 0.000 0.418 120 I N -3.968 116.614 120.570 0.021 0.000 2.617 120 I HA -0.357 nan 4.170 nan 0.000 0.256 120 I C 0.991 177.115 176.117 0.013 0.000 1.167 120 I CA 3.129 64.440 61.300 0.018 0.000 1.469 120 I CB -0.624 37.389 38.000 0.022 0.000 1.098 120 I HN -0.471 7.737 8.210 0.026 0.017 0.436 121 N N 0.598 119.305 118.700 0.012 0.000 2.188 121 N HA -0.247 nan 4.740 nan 0.000 0.184 121 N C 1.495 177.009 175.510 0.006 0.000 1.018 121 N CA 3.319 56.374 53.050 0.008 0.000 0.858 121 N CB 0.316 38.808 38.487 0.007 0.000 0.989 121 N HN -0.630 7.642 8.380 0.014 0.116 0.426 122 I N -6.133 114.441 120.570 0.007 0.000 3.941 122 I HA 0.244 nan 4.170 nan 0.000 0.335 122 I C -0.226 175.894 176.117 0.005 0.000 1.402 122 I CA -0.172 61.131 61.300 0.005 0.000 1.112 122 I CB -0.398 37.605 38.000 0.004 0.000 1.043 122 I HN -0.391 7.823 8.210 0.008 0.000 0.395 123 R N -0.427 120.076 120.500 0.007 0.000 2.064 123 R HA -0.043 nan 4.340 nan 0.000 0.221 123 R C 0.260 176.563 176.300 0.005 0.000 1.136 123 R CA 1.176 57.280 56.100 0.006 0.000 0.980 123 R CB 0.576 30.880 30.300 0.008 0.000 0.876 123 R HN -0.297 7.809 8.270 0.008 0.168 0.437 124 N N -2.791 115.912 118.700 0.005 0.000 2.495 124 N HA 0.076 nan 4.740 nan 0.000 0.294 124 N C -0.468 175.044 175.510 0.004 0.000 1.276 124 N CA -0.483 52.569 53.050 0.004 0.000 0.973 124 N CB 1.064 39.554 38.487 0.004 0.000 1.143 124 N HN -0.799 7.585 8.380 0.006 0.000 0.589 125 G N -3.113 105.689 108.800 0.003 0.000 2.377 125 G HA2 0.179 nan 3.960 nan 0.000 0.316 125 G HA3 0.179 nan 3.960 nan 0.000 0.316 125 G C -1.697 173.205 174.900 0.003 0.000 1.115 125 G CA -0.040 45.062 45.100 0.003 0.000 0.952 125 G HN 0.236 8.528 8.290 0.003 0.000 0.441 126 L N 6.210 127.435 121.223 0.003 0.000 2.676 126 L HA 0.197 nan 4.340 nan 0.000 0.262 126 L C -1.711 175.160 176.870 0.002 0.000 0.965 126 L CA 0.277 55.118 54.840 0.003 0.000 0.920 126 L CB 2.906 44.967 42.059 0.004 0.000 1.260 126 L HN -0.248 7.984 8.230 0.003 0.000 0.422 127 L N 5.376 126.600 121.223 0.002 0.000 2.319 127 L HA 0.332 nan 4.340 nan 0.000 0.280 127 L C -0.260 176.611 176.870 0.001 0.000 1.099 127 L CA -0.207 54.634 54.840 0.001 0.000 0.828 127 L CB 0.419 42.478 42.059 0.000 0.000 1.150 127 L HN -0.199 8.032 8.230 0.001 0.000 0.442 128 V N -1.683 118.231 119.914 0.000 0.000 3.815 128 V HA 0.594 nan 4.120 nan 0.000 0.284 128 V C -1.062 175.032 176.094 -0.000 0.000 1.266 128 V CA -3.152 59.149 62.300 0.001 0.000 0.923 128 V CB 1.674 33.497 31.823 0.001 0.000 1.267 128 V HN 0.902 9.092 8.190 -0.000 0.000 0.461 129 G N -3.922 104.878 108.800 -0.000 0.000 2.795 129 G HA2 -0.385 nan 3.960 nan 0.000 0.664 129 G HA3 -0.385 nan 3.960 nan 0.000 0.664 129 G C 0.565 175.465 174.900 -0.000 0.000 1.381 129 G CA 0.045 45.145 45.100 -0.001 0.000 0.853 129 G HN -0.197 8.093 8.290 0.000 0.000 0.545 130 K N 0.346 120.745 120.400 -0.001 0.000 2.127 130 K HA -0.337 nan 4.320 nan 0.000 0.208 130 K C 0.913 177.513 176.600 -0.000 0.000 1.047 130 K CA 2.637 58.923 56.287 -0.000 0.000 0.927 130 K CB 0.079 32.578 32.500 -0.001 0.000 0.716 130 K HN 0.326 8.648 8.250 -0.001 -0.073 0.450 131 R N -4.441 116.059 120.500 -0.000 0.000 2.776 131 R HA 0.288 nan 4.340 nan 0.000 0.391 131 R C 0.051 176.351 176.300 -0.000 0.000 1.116 131 R CA -0.963 55.137 56.100 -0.000 0.000 1.056 131 R CB -0.943 29.357 30.300 -0.001 0.000 1.369 131 R HN -0.635 7.763 8.270 -0.001 -0.128 0.590 132 G N 2.103 110.903 108.800 0.000 0.000 2.341 132 G HA2 -0.398 nan 3.960 nan 0.000 0.292 132 G HA3 -0.398 nan 3.960 nan 0.000 0.292 132 G C -0.739 174.161 174.900 -0.000 0.000 1.021 132 G CA 1.282 46.382 45.100 0.000 0.000 0.905 132 G HN 0.387 8.589 8.290 0.000 0.088 0.508 133 D N -4.411 115.988 120.400 -0.001 0.000 2.448 133 D HA -0.024 nan 4.640 nan 0.000 0.256 133 D C 0.059 176.358 176.300 -0.001 0.000 1.108 133 D CA 0.251 54.250 54.000 -0.001 0.000 0.848 133 D CB 1.659 42.459 40.800 -0.001 0.000 1.281 133 D HN 0.016 8.386 8.370 -0.001 0.000 0.509 134 Q N 1.303 121.102 119.800 -0.002 0.000 2.293 134 Q HA 0.079 nan 4.340 nan 0.000 0.251 134 Q C 0.302 176.300 176.000 -0.002 0.000 0.930 134 Q CA 0.255 56.056 55.803 -0.003 0.000 0.893 134 Q CB 1.045 29.781 28.738 -0.004 0.000 1.215 134 Q HN -0.274 7.995 8.270 -0.002 0.000 0.425 135 D N 2.118 122.517 120.400 -0.002 0.000 2.149 135 D HA -0.198 nan 4.640 nan 0.000 0.201 135 D C -0.398 175.900 176.300 -0.003 0.000 0.972 135 D CA 2.844 56.843 54.000 -0.002 0.000 0.835 135 D CB 0.419 41.219 40.800 -0.001 0.000 0.966 135 D HN 0.350 8.718 8.370 -0.003 0.000 0.476 136 L N -2.777 118.443 121.223 -0.005 0.000 2.325 136 L HA 0.158 nan 4.340 nan 0.000 0.278 136 L C -1.354 175.510 176.870 -0.009 0.000 1.023 136 L CA -1.775 53.060 54.840 -0.008 0.000 0.811 136 L CB 1.315 43.367 42.059 -0.011 0.000 1.249 136 L HN -0.844 7.383 8.230 -0.005 0.000 0.431 137 M N 3.540 123.134 119.600 -0.010 0.000 2.144 137 M HA 0.047 nan 4.480 nan 0.000 0.356 137 M C -1.366 174.923 176.300 -0.017 0.000 1.217 137 M CA -1.502 53.791 55.300 -0.011 0.000 1.087 137 M CB 0.959 33.554 32.600 -0.007 0.000 1.609 137 M HN -0.002 8.600 8.290 -0.010 -0.318 0.467 138 A N 5.502 128.313 122.820 -0.015 0.000 2.522 138 A HA -0.037 nan 4.320 nan 0.000 0.256 138 A C -0.239 177.332 177.584 -0.022 0.000 1.086 138 A CA -0.078 51.948 52.037 -0.019 0.000 0.763 138 A CB -0.081 18.911 19.000 -0.014 0.000 1.024 138 A HN 0.162 8.305 8.150 -0.011 0.000 0.502 139 A N 5.236 128.035 122.820 -0.034 0.000 2.498 139 A HA -0.003 nan 4.320 nan 0.000 0.239 139 A C -0.420 177.152 177.584 -0.021 0.000 1.068 139 A CA 0.413 52.425 52.037 -0.042 0.000 0.766 139 A CB 0.599 19.552 19.000 -0.078 0.000 1.003 139 A HN 0.381 8.507 8.150 -0.039 0.000 0.497 140 G N -0.561 108.234 108.800 -0.009 0.000 2.568 140 G HA2 0.077 nan 3.960 nan 0.000 0.293 140 G HA3 0.077 nan 3.960 nan 0.000 0.293 140 G C -1.014 173.901 174.900 0.025 0.000 1.347 140 G CA -1.043 44.062 45.100 0.010 0.000 1.039 140 G HN 0.496 8.779 8.290 -0.013 0.000 0.523 141 N N -3.624 115.099 118.700 0.039 0.000 2.187 141 N HA 0.047 nan 4.740 nan 0.000 0.212 141 N C 1.221 176.778 175.510 0.079 0.000 1.152 141 N CA 0.092 53.176 53.050 0.058 0.000 0.872 141 N CB -0.589 37.925 38.487 0.045 0.000 1.025 141 N HN 0.213 8.613 8.380 0.034 0.000 0.514 142 A N 2.736 125.603 122.820 0.079 0.000 1.986 142 A HA -0.239 nan 4.320 nan 0.000 0.220 142 A C 1.638 179.288 177.584 0.110 0.000 1.171 142 A CA 2.304 54.393 52.037 0.086 0.000 0.640 142 A CB -0.670 18.380 19.000 0.083 0.000 0.811 142 A HN -0.212 7.917 8.150 0.068 0.062 0.451 143 I N -1.576 119.083 120.570 0.148 0.000 3.010 143 I HA -0.388 nan 4.170 nan 0.000 0.271 143 I C 0.915 177.100 176.117 0.114 0.000 1.293 143 I CA 0.907 62.305 61.300 0.164 0.000 1.452 143 I CB -0.035 38.148 38.000 0.304 0.000 1.082 143 I HN 0.061 8.602 8.210 0.157 -0.237 0.484 144 E N 0.039 120.322 120.200 0.139 0.000 2.347 144 E HA -0.334 nan 4.350 nan 0.000 0.196 144 E C 2.348 179.061 176.600 0.188 0.000 1.008 144 E CA 2.671 59.196 56.400 0.210 0.000 0.852 144 E CB -0.605 29.197 29.700 0.171 0.000 0.783 144 E HN -0.048 8.329 8.360 0.131 0.062 0.505 145 K N -0.103 120.357 120.400 0.101 0.000 2.211 145 K HA -0.293 nan 4.320 nan 0.000 0.204 145 K C 2.345 178.970 176.600 0.041 0.000 1.047 145 K CA 2.736 59.067 56.287 0.073 0.000 0.935 145 K CB -0.317 32.218 32.500 0.058 0.000 0.728 145 K HN -0.285 7.984 8.250 0.094 0.037 0.452 146 S N -0.007 115.681 115.700 -0.021 0.000 2.469 146 S HA -0.253 nan 4.470 nan 0.000 0.238 146 S C 1.485 175.982 174.600 -0.172 0.000 0.998 146 S CA 3.262 61.402 58.200 -0.100 0.000 0.957 146 S CB -0.375 62.726 63.200 -0.165 0.000 0.764 146 S HN -0.444 7.822 8.310 -0.013 0.036 0.514 147 H N 0.702 119.746 119.070 -0.044 0.000 2.524 147 H HA -0.105 nan 4.556 nan 0.000 0.282 147 H C 1.660 176.945 175.328 -0.071 0.000 1.016 147 H CA 2.705 58.707 56.048 -0.076 0.000 1.270 147 H CB -0.216 29.509 29.762 -0.062 0.000 1.394 147 H HN -0.519 7.713 8.280 -0.007 0.044 0.568 148 K N 0.683 121.119 120.400 0.060 0.000 1.991 148 K HA -0.341 nan 4.320 nan 0.000 0.207 148 K C 1.648 178.252 176.600 0.006 0.000 1.045 148 K CA 3.675 59.981 56.287 0.031 0.000 0.937 148 K CB -0.136 32.384 32.500 0.034 0.000 0.720 148 K HN -0.028 8.116 8.250 0.063 0.144 0.438 149 N N -0.499 118.204 118.700 0.006 0.000 2.205 149 N HA -0.279 nan 4.740 nan 0.000 0.186 149 N C 2.515 177.988 175.510 -0.061 0.000 1.015 149 N CA 2.889 55.959 53.050 0.032 0.000 0.862 149 N CB -0.077 38.485 38.487 0.125 0.000 0.986 149 N HN -0.303 8.086 8.380 0.015 0.000 0.429 150 I N -0.457 119.962 120.570 -0.252 0.000 2.252 150 I HA -0.481 nan 4.170 nan 0.000 0.245 150 I C 1.479 177.554 176.117 -0.070 0.000 1.102 150 I CA 4.327 65.401 61.300 -0.377 0.000 1.385 150 I CB -0.116 37.662 38.000 -0.371 0.000 1.064 150 I HN -0.521 7.558 8.210 -0.210 0.005 0.414 151 S N -0.789 114.883 115.700 -0.046 0.000 2.461 151 S HA -0.213 nan 4.470 nan 0.000 0.228 151 S C 2.635 177.247 174.600 0.020 0.000 1.005 151 S CA 3.424 61.610 58.200 -0.024 0.000 0.942 151 S CB -0.507 62.681 63.200 -0.022 0.000 0.776 151 S HN -0.401 7.809 8.310 -0.045 0.072 0.514 152 E N 3.403 123.624 120.200 0.037 0.000 2.028 152 E HA -0.200 nan 4.350 nan 0.000 0.191 152 E C 2.324 178.998 176.600 0.123 0.000 0.988 152 E CA 3.027 59.460 56.400 0.054 0.000 0.799 152 E CB -0.085 29.630 29.700 0.025 0.000 0.755 152 E HN 0.092 8.366 8.360 0.019 0.097 0.447 153 I N -1.032 119.652 120.570 0.190 0.000 2.439 153 I HA -0.261 nan 4.170 nan 0.000 0.251 153 I C 2.158 178.547 176.117 0.453 0.000 1.139 153 I CA 1.554 63.063 61.300 0.349 0.000 1.438 153 I CB -1.365 36.885 38.000 0.416 0.000 1.085 153 I HN 0.097 8.401 8.210 0.157 0.000 0.427 154 A N 0.410 123.436 122.820 0.344 0.000 1.902 154 A HA -0.322 nan 4.320 nan 0.000 0.217 154 A C 1.132 178.729 177.584 0.022 0.000 1.181 154 A CA 3.313 55.360 52.037 0.017 0.000 0.623 154 A CB -0.756 18.042 19.000 -0.337 0.000 0.818 154 A HN 0.171 8.493 8.150 0.287 0.000 0.443 155 N N -2.519 116.224 118.700 0.072 0.000 2.142 155 N HA -0.176 nan 4.740 nan 0.000 0.186 155 N C 2.216 177.827 175.510 0.167 0.000 1.023 155 N CA 2.065 55.164 53.050 0.081 0.000 0.852 155 N CB 0.228 38.759 38.487 0.074 0.000 0.998 155 N HN -0.661 7.761 8.380 0.069 0.000 0.424 156 F N 2.455 122.430 119.950 0.041 0.000 2.154 156 F HA -0.376 nan 4.527 nan 0.000 0.301 156 F C 0.264 176.094 175.800 0.050 0.000 1.087 156 F CA 3.087 61.116 58.000 0.048 0.000 1.274 156 F CB 0.580 39.619 39.000 0.065 0.000 1.009 156 F HN -0.169 8.333 8.300 0.336 0.000 0.485 157 M N -4.159 115.509 119.600 0.112 0.000 2.549 157 M HA 0.137 nan 4.480 nan 0.000 0.273 157 M C 0.565 176.854 176.300 -0.018 0.000 1.213 157 M CA -0.510 54.786 55.300 -0.007 0.000 0.976 157 M CB -0.273 32.382 32.600 0.093 0.000 1.457 157 M HN -0.164 8.066 8.290 0.238 0.202 0.485 158 L N 1.661 122.874 121.223 -0.017 0.000 2.450 158 L HA -0.217 nan 4.340 nan 0.000 0.224 158 L C 0.323 177.176 176.870 -0.028 0.000 1.149 158 L CA 2.366 57.187 54.840 -0.033 0.000 0.816 158 L CB -0.286 41.763 42.059 -0.016 0.000 0.932 158 L HN -0.306 7.749 8.230 0.005 0.178 0.449 159 S N -4.943 110.741 115.700 -0.027 0.000 2.559 159 S HA 0.064 nan 4.470 nan 0.000 0.226 159 S C 0.674 175.285 174.600 0.018 0.000 1.000 159 S CA -0.100 58.094 58.200 -0.009 0.000 0.948 159 S CB 1.200 64.383 63.200 -0.028 0.000 0.870 159 S HN -0.134 8.080 8.310 -0.044 0.070 0.497 160 E N 2.934 123.149 120.200 0.024 0.000 2.359 160 E HA 0.139 nan 4.350 nan 0.000 0.255 160 E C -0.797 175.889 176.600 0.142 0.000 1.191 160 E CA -0.128 56.330 56.400 0.096 0.000 0.952 160 E CB 1.354 31.098 29.700 0.074 0.000 1.152 160 E HN -0.119 8.061 8.360 -0.004 0.178 0.496 161 S N -1.805 114.042 115.700 0.246 0.000 2.629 161 S HA 0.293 nan 4.470 nan 0.000 0.236 161 S C -1.826 172.955 174.600 0.301 0.000 1.010 161 S CA 0.819 59.175 58.200 0.261 0.000 0.981 161 S CB 1.211 64.559 63.200 0.247 0.000 0.919 161 S HN 0.195 8.716 8.310 0.353 0.000 0.514 162 H N -1.763 117.384 119.070 0.128 0.000 2.949 162 H HA 0.687 nan 4.556 nan 0.000 0.356 162 H C -2.253 173.228 175.328 0.254 0.000 1.212 162 H CA -2.029 54.112 56.048 0.154 0.000 1.136 162 H CB 3.570 33.396 29.762 0.107 0.000 1.869 162 H HN -0.788 7.606 8.280 0.307 0.070 0.556 163 F N 0.096 120.007 119.950 -0.064 0.000 3.228 163 F HA 0.335 nan 4.527 nan 0.000 0.385 163 F C -1.968 173.847 175.800 0.024 0.000 1.247 163 F CA -2.492 55.458 58.000 -0.084 0.000 1.211 163 F CB 3.483 42.476 39.000 -0.011 0.000 1.719 163 F HN 0.572 8.934 8.300 0.279 0.106 0.630 164 P HA 0.141 nan 4.420 nan 0.000 0.218 164 P C -2.136 174.974 177.300 -0.316 0.000 1.826 164 P CA -0.763 62.234 63.100 -0.171 0.000 0.946 164 P CB -1.746 29.933 31.700 -0.033 0.000 1.728 165 Y N 1.813 121.718 120.300 -0.659 0.000 2.404 165 Y HA 0.085 nan 4.550 nan 0.000 0.344 165 Y C -2.224 173.473 175.900 -0.339 0.000 0.995 165 Y CA 0.028 57.781 58.100 -0.578 0.000 1.201 165 Y CB 0.704 38.621 38.460 -0.906 0.000 1.151 165 Y HN -0.619 7.209 8.280 -0.615 0.082 0.517 166 V N 8.564 128.250 119.914 -0.381 0.000 2.357 166 V HA 0.482 nan 4.120 nan 0.000 0.284 166 V C -2.131 173.719 176.094 -0.407 0.000 1.018 166 V CA -1.619 60.466 62.300 -0.359 0.000 0.841 166 V CB 1.080 32.613 31.823 -0.483 0.000 0.991 166 V HN 1.045 8.866 8.190 -0.615 0.000 0.437 167 L N 7.982 129.032 121.223 -0.288 0.000 2.305 167 L HA 0.751 nan 4.340 nan 0.000 0.284 167 L C -2.521 174.135 176.870 -0.357 0.000 1.013 167 L CA -1.629 53.084 54.840 -0.210 0.000 0.819 167 L CB 3.092 45.129 42.059 -0.036 0.000 1.227 167 L HN 0.587 8.691 8.230 -0.209 0.000 0.417 168 F N 6.645 126.478 119.950 -0.195 0.000 2.420 168 F HA 0.624 nan 4.527 nan 0.000 0.342 168 F C -1.257 174.436 175.800 -0.179 0.000 1.113 168 F CA -1.045 56.783 58.000 -0.287 0.000 1.059 168 F CB 2.129 40.708 39.000 -0.702 0.000 1.128 168 F HN 0.617 8.777 8.300 -0.045 0.113 0.475 169 L N 1.818 123.149 121.223 0.181 0.000 2.325 169 L HA 0.776 nan 4.340 nan 0.000 0.278 169 L C -1.314 175.685 176.870 0.216 0.000 1.023 169 L CA -1.333 53.443 54.840 -0.107 0.000 0.811 169 L CB 1.340 43.071 42.059 -0.546 0.000 1.249 169 L HN 0.656 9.120 8.230 0.390 0.000 0.431 170 E N 1.191 121.437 120.200 0.075 0.000 2.335 170 E HA 0.296 nan 4.350 nan 0.000 0.280 170 E C -2.043 174.744 176.600 0.313 0.000 0.918 170 E CA -0.959 55.536 56.400 0.158 0.000 0.765 170 E CB 3.489 33.155 29.700 -0.057 0.000 1.218 170 E HN -0.124 8.192 8.360 -0.074 0.000 0.425 171 G N 2.858 111.833 108.800 0.293 0.000 2.355 171 G HA2 -0.157 nan 3.960 nan 0.000 0.619 171 G HA3 -0.157 nan 3.960 nan 0.000 0.619 171 G C 0.156 175.111 174.900 0.090 0.000 1.337 171 G CA -0.398 44.829 45.100 0.211 0.000 0.993 171 G HN 0.225 8.654 8.290 0.232 0.000 0.599 172 S N 0.679 116.384 115.700 0.009 0.000 2.469 172 S HA -0.356 nan 4.470 nan 0.000 0.238 172 S C 1.195 175.713 174.600 -0.138 0.000 0.998 172 S CA 3.467 61.646 58.200 -0.035 0.000 0.957 172 S CB 0.122 63.306 63.200 -0.026 0.000 0.764 172 S HN 0.073 8.400 8.310 0.027 0.000 0.514 173 N N 1.509 119.994 118.700 -0.358 0.000 2.461 173 N HA -0.041 nan 4.740 nan 0.000 0.188 173 N C -0.696 174.328 175.510 -0.810 0.000 1.134 173 N CA 1.493 54.163 53.050 -0.633 0.000 0.878 173 N CB 0.664 38.636 38.487 -0.858 0.000 0.972 173 N HN -0.730 7.389 8.380 -0.353 0.049 0.456 174 F N -2.586 117.407 119.950 0.072 0.000 2.623 174 F HA 0.252 nan 4.527 nan 0.000 0.361 174 F C -1.724 174.125 175.800 0.081 0.000 1.469 174 F CA -2.043 56.006 58.000 0.081 0.000 1.126 174 F CB -0.626 38.426 39.000 0.087 0.000 1.221 174 F HN -0.429 7.703 8.300 -0.180 0.060 0.536 175 L N 1.399 122.730 121.223 0.179 0.000 2.375 175 L HA 0.218 nan 4.340 nan 0.000 0.271 175 L C 0.077 177.069 176.870 0.203 0.000 1.107 175 L CA -0.811 54.122 54.840 0.155 0.000 0.806 175 L CB 0.609 42.748 42.059 0.134 0.000 1.146 175 L HN -0.289 8.014 8.230 0.121 0.000 0.447 176 T N -1.589 112.973 114.554 0.013 0.000 3.111 176 T HA 0.245 nan 4.350 nan 0.000 0.284 176 T C -0.834 173.435 174.700 -0.719 0.000 0.983 176 T CA -0.552 61.370 62.100 -0.295 0.000 0.900 176 T CB 0.692 69.460 68.868 -0.166 0.000 1.132 176 T HN 0.545 8.657 8.240 -0.014 0.120 0.531 177 E N -0.034 119.955 120.200 -0.352 0.000 2.343 177 E HA 0.163 nan 4.350 nan 0.000 0.278 177 E C -2.311 174.279 176.600 -0.017 0.000 0.910 177 E CA -1.953 54.288 56.400 -0.266 0.000 0.757 177 E CB 2.061 31.658 29.700 -0.172 0.000 1.218 177 E HN -0.780 7.503 8.360 -0.129 0.000 0.435 178 N N 1.101 119.836 118.700 0.058 0.000 2.468 178 N HA 0.055 nan 4.740 nan 0.000 0.265 178 N C -0.523 175.013 175.510 0.043 0.000 1.199 178 N CA 0.792 53.900 53.050 0.097 0.000 0.928 178 N CB 0.049 38.598 38.487 0.104 0.000 1.059 178 N HN 0.192 8.590 8.380 0.030 0.000 0.467 179 I N -0.145 120.450 120.570 0.042 0.000 2.689 179 I HA 0.446 nan 4.170 nan 0.000 0.299 179 I C -1.628 174.502 176.117 0.020 0.000 1.059 179 I CA -1.587 59.726 61.300 0.022 0.000 1.055 179 I CB 3.892 41.901 38.000 0.015 0.000 1.243 179 I HN 0.146 8.390 8.210 0.057 0.000 0.425 180 S N 2.309 118.017 115.700 0.013 0.000 2.552 180 S HA 0.552 nan 4.470 nan 0.000 0.314 180 S C -0.922 173.683 174.600 0.008 0.000 1.099 180 S CA -1.248 56.958 58.200 0.011 0.000 1.070 180 S CB 1.245 64.451 63.200 0.010 0.000 0.998 180 S HN 0.127 8.443 8.310 0.010 0.000 0.474 181 I N 8.052 128.626 120.570 0.008 0.000 2.330 181 I HA 0.133 nan 4.170 nan 0.000 0.289 181 I C -1.544 174.576 176.117 0.005 0.000 1.001 181 I CA -2.216 59.087 61.300 0.006 0.000 1.193 181 I CB 0.788 38.792 38.000 0.007 0.000 1.345 181 I HN 0.884 9.099 8.210 0.009 0.000 0.461 182 T N 8.029 122.585 114.554 0.004 0.000 2.761 182 T HA 0.066 nan 4.350 nan 0.000 0.296 182 T C -0.145 174.557 174.700 0.003 0.000 0.934 182 T CA -1.161 60.941 62.100 0.003 0.000 1.091 182 T CB 0.117 68.987 68.868 0.002 0.000 0.896 182 T HN 0.328 8.570 8.240 0.003 0.000 0.515 183 R N 7.719 128.221 120.500 0.003 0.000 2.861 183 R HA 0.007 nan 4.340 nan 0.000 0.268 183 R C 0.719 177.020 176.300 0.002 0.000 1.027 183 R CA -0.511 55.590 56.100 0.002 0.000 1.163 183 R CB -0.773 29.529 30.300 0.002 0.000 1.060 183 R HN 0.375 8.549 8.270 0.003 0.098 0.483 184 P HA -0.202 nan 4.420 nan 0.000 0.216 184 P C -0.244 177.057 177.300 0.001 0.000 1.153 184 P CA 2.288 65.389 63.100 0.001 0.000 0.858 184 P CB -0.273 31.428 31.700 0.001 0.000 0.789 185 D N -3.014 117.386 120.400 0.001 0.000 2.663 185 D HA -0.063 nan 4.640 nan 0.000 0.243 185 D C 0.893 177.194 176.300 0.001 0.000 1.218 185 D CA -0.698 53.302 54.000 0.001 0.000 0.846 185 D CB -1.807 38.993 40.800 0.001 0.000 1.014 185 D HN 0.068 8.438 8.370 0.001 0.000 0.476 186 G N 0.700 109.500 108.800 0.001 0.000 2.377 186 G HA2 -0.517 nan 3.960 nan 0.000 0.250 186 G HA3 -0.517 nan 3.960 nan 0.000 0.250 186 G C -0.380 174.520 174.900 0.001 0.000 1.039 186 G CA 0.637 45.737 45.100 0.001 0.000 0.625 186 G HN -0.387 7.790 8.290 0.001 0.114 0.526 187 R N 3.085 123.586 120.500 0.002 0.000 2.473 187 R HA -0.132 nan 4.340 nan 0.000 0.315 187 R C -0.616 175.685 176.300 0.002 0.000 0.972 187 R CA 0.562 56.663 56.100 0.002 0.000 1.047 187 R CB 0.419 30.719 30.300 0.001 0.000 0.932 187 R HN -0.374 7.780 8.270 0.001 0.116 0.411 188 V N 7.657 127.572 119.914 0.003 0.000 2.313 188 V HA 0.164 nan 4.120 nan 0.000 0.252 188 V C -0.786 175.311 176.094 0.004 0.000 1.112 188 V CA -1.020 61.282 62.300 0.004 0.000 0.984 188 V CB 0.022 31.848 31.823 0.004 0.000 1.157 188 V HN 0.193 8.385 8.190 0.003 0.000 0.493 189 V N 9.004 128.920 119.914 0.004 0.000 2.637 189 V HA 0.051 nan 4.120 nan 0.000 0.296 189 V C -1.529 174.568 176.094 0.006 0.000 1.046 189 V CA -0.241 62.061 62.300 0.004 0.000 1.066 189 V CB 1.268 33.093 31.823 0.004 0.000 0.968 189 V HN 0.232 8.424 8.190 0.004 0.000 0.483 190 N N 5.280 123.984 118.700 0.007 0.000 2.442 190 N HA 0.555 nan 4.740 nan 0.000 0.274 190 N C -1.532 173.986 175.510 0.013 0.000 1.002 190 N CA -0.402 52.654 53.050 0.011 0.000 0.910 190 N CB 1.670 40.164 38.487 0.011 0.000 1.244 190 N HN 0.092 8.475 8.380 0.005 0.000 0.492 191 L N 6.293 127.528 121.223 0.019 0.000 2.255 191 L HA 0.239 nan 4.340 nan 0.000 0.289 191 L C -0.935 175.961 176.870 0.044 0.000 1.046 191 L CA -1.483 53.372 54.840 0.024 0.000 0.816 191 L CB -0.385 41.689 42.059 0.026 0.000 1.197 191 L HN 0.990 9.135 8.230 0.021 0.098 0.427 192 E N 5.116 125.336 120.200 0.034 0.000 2.130 192 E HA 0.101 nan 4.350 nan 0.000 0.284 192 E C 0.673 177.301 176.600 0.047 0.000 1.018 192 E CA -0.660 55.767 56.400 0.045 0.000 0.817 192 E CB 0.628 30.329 29.700 0.002 0.000 1.078 192 E HN 0.527 8.896 8.360 0.015 0.000 0.396 193 Y N 6.779 127.079 120.300 0.001 0.000 2.333 193 Y HA -0.410 nan 4.550 nan 0.000 0.290 193 Y C -0.937 174.966 175.900 0.006 0.000 1.144 193 Y CA 2.821 60.924 58.100 0.004 0.000 1.228 193 Y CB 0.142 38.609 38.460 0.011 0.000 0.985 193 Y HN 0.571 9.408 8.280 0.302 -0.375 0.542 194 N N -3.252 115.012 118.700 -0.728 0.000 2.276 194 N HA -0.084 nan 4.740 nan 0.000 0.212 194 N C -0.327 175.021 175.510 -0.270 0.000 1.127 194 N CA -0.973 51.687 53.050 -0.649 0.000 0.834 194 N CB -0.559 37.468 38.487 -0.768 0.000 1.014 194 N HN -0.111 7.902 8.380 -0.555 0.034 0.491 195 S N 1.302 116.902 115.700 -0.166 0.000 2.430 195 S HA 0.010 nan 4.470 nan 0.000 0.282 195 S C 0.792 175.347 174.600 -0.075 0.000 1.186 195 S CA -0.349 57.794 58.200 -0.095 0.000 1.060 195 S CB 0.399 63.563 63.200 -0.060 0.000 0.966 195 S HN -0.270 7.865 8.310 -0.152 0.084 0.501 196 G N 6.815 115.575 108.800 -0.066 0.000 3.186 196 G HA2 0.009 nan 3.960 nan 0.000 0.214 196 G HA3 0.009 nan 3.960 nan 0.000 0.214 196 G C -0.137 174.740 174.900 -0.038 0.000 1.222 196 G CA 0.477 45.548 45.100 -0.048 0.000 0.921 196 G HN 0.341 8.588 8.290 -0.072 0.000 0.504 197 I N -6.133 114.413 120.570 -0.040 0.000 4.070 197 I HA 0.367 nan 4.170 nan 0.000 0.328 197 I C -0.806 175.285 176.117 -0.043 0.000 1.298 197 I CA 0.537 61.816 61.300 -0.034 0.000 1.173 197 I CB 1.216 39.199 38.000 -0.028 0.000 1.051 197 I HN -0.932 7.152 8.210 -0.044 0.099 0.409 198 L N -0.328 120.864 121.223 -0.052 0.000 2.588 198 L HA 0.095 nan 4.340 nan 0.000 0.194 198 L C -0.234 176.576 176.870 -0.101 0.000 1.070 198 L CA 1.009 55.806 54.840 -0.072 0.000 0.852 198 L CB 1.427 43.452 42.059 -0.056 0.000 1.199 198 L HN -0.064 8.020 8.230 -0.050 0.116 0.486 199 N N -0.126 118.532 118.700 -0.070 0.000 2.438 199 N HA -0.236 nan 4.740 nan 0.000 0.267 199 N C 0.383 175.871 175.510 -0.036 0.000 1.222 199 N CA 1.684 54.704 53.050 -0.051 0.000 0.930 199 N CB 0.211 38.693 38.487 -0.009 0.000 1.083 199 N HN -0.280 8.066 8.380 -0.057 0.000 0.476 200 R N 3.419 123.888 120.500 -0.053 0.000 2.509 200 R HA 0.254 nan 4.340 nan 0.000 0.300 200 R C 1.522 177.959 176.300 0.229 0.000 0.985 200 R CA -2.116 54.013 56.100 0.049 0.000 1.092 200 R CB 0.131 30.428 30.300 -0.005 0.000 1.237 200 R HN 0.825 8.880 8.270 -0.173 0.112 0.546 201 L N 2.251 123.636 121.223 0.269 0.000 2.079 201 L HA -0.350 nan 4.340 nan 0.000 0.210 201 L C 1.357 178.332 176.870 0.174 0.000 1.081 201 L CA 3.481 58.497 54.840 0.293 0.000 0.752 201 L CB -0.438 41.772 42.059 0.252 0.000 0.896 201 L HN -0.036 8.501 8.230 0.190 -0.193 0.433 202 D N -1.647 118.830 120.400 0.128 0.000 2.309 202 D HA -0.214 nan 4.640 nan 0.000 0.212 202 D C 2.488 178.846 176.300 0.096 0.000 0.968 202 D CA 3.228 57.282 54.000 0.090 0.000 0.882 202 D CB -0.494 40.341 40.800 0.059 0.000 0.918 202 D HN -0.062 8.379 8.370 0.118 0.000 0.503 203 R N -1.196 119.382 120.500 0.131 0.000 2.307 203 R HA -0.070 nan 4.340 nan 0.000 0.199 203 R C 0.769 177.216 176.300 0.246 0.000 1.000 203 R CA 0.806 57.001 56.100 0.159 0.000 1.023 203 R CB -0.630 29.771 30.300 0.168 0.000 0.908 203 R HN -0.027 8.157 8.270 0.149 0.175 0.473 204 L N -2.708 118.618 121.223 0.173 0.000 2.642 204 L HA 0.256 nan 4.340 nan 0.000 0.233 204 L C 0.985 177.916 176.870 0.101 0.000 1.077 204 L CA 2.114 57.020 54.840 0.110 0.000 0.879 204 L CB 0.168 42.224 42.059 -0.005 0.000 1.151 204 L HN 0.016 8.147 8.230 0.144 0.185 0.495 205 T N -2.875 111.724 114.554 0.076 0.000 3.113 205 T HA -0.193 nan 4.350 nan 0.000 0.263 205 T C 1.264 175.960 174.700 -0.006 0.000 1.143 205 T CA 2.778 64.896 62.100 0.029 0.000 1.090 205 T CB -0.911 67.979 68.868 0.036 0.000 0.922 205 T HN -0.418 7.876 8.240 0.088 0.000 0.521 206 A N 1.498 124.323 122.820 0.009 0.000 2.067 206 A HA -0.094 nan 4.320 nan 0.000 0.219 206 A C 1.606 179.071 177.584 -0.198 0.000 1.158 206 A CA 2.120 54.106 52.037 -0.085 0.000 0.661 206 A CB -1.053 17.878 19.000 -0.116 0.000 0.801 206 A HN 0.149 8.306 8.150 0.060 0.029 0.452 207 A N -2.912 119.866 122.820 -0.070 0.000 2.119 207 A HA -0.096 nan 4.320 nan 0.000 0.216 207 A C -0.650 176.749 177.584 -0.309 0.000 1.152 207 A CA 2.440 54.388 52.037 -0.148 0.000 0.708 207 A CB 0.300 19.262 19.000 -0.065 0.000 0.805 207 A HN 0.179 8.198 8.150 0.054 0.163 0.460 208 N N -5.209 113.325 118.700 -0.277 0.000 2.241 208 N HA 0.051 nan 4.740 nan 0.000 0.238 208 N C -0.836 174.640 175.510 -0.058 0.000 1.244 208 N CA -2.065 50.875 53.050 -0.183 0.000 0.880 208 N CB 0.266 38.745 38.487 -0.013 0.000 1.179 208 N HN -0.692 7.553 8.380 -0.183 0.025 0.513 209 Y N -3.240 117.062 120.300 0.004 0.000 3.929 209 Y HA -0.443 nan 4.550 nan 0.000 0.225 209 Y C 0.660 176.561 175.900 0.001 0.000 1.200 209 Y CA 0.343 58.439 58.100 -0.006 0.000 1.791 209 Y CB -2.923 35.525 38.460 -0.019 0.000 1.561 209 Y HN -0.660 7.194 8.280 -0.530 0.108 0.657 210 G N -3.413 105.437 108.800 0.083 0.000 2.166 210 G HA2 -0.509 nan 3.960 nan 0.000 0.260 210 G HA3 -0.509 nan 3.960 nan 0.000 0.260 210 G C -0.359 174.581 174.900 0.066 0.000 0.986 210 G CA 0.167 45.306 45.100 0.065 0.000 0.683 210 G HN -0.001 8.405 8.290 0.026 -0.101 0.527 211 M N 0.403 120.053 119.600 0.083 0.000 2.103 211 M HA 0.081 nan 4.480 nan 0.000 0.291 211 M C -1.999 174.317 176.300 0.027 0.000 1.216 211 M CA -0.504 54.834 55.300 0.063 0.000 1.132 211 M CB -0.095 32.558 32.600 0.089 0.000 1.396 211 M HN -0.703 7.582 8.290 0.112 0.072 0.479 212 P HA -0.125 nan 4.420 nan 0.000 0.261 212 P C -0.815 176.445 177.300 -0.066 0.000 1.203 212 P CA 0.094 63.182 63.100 -0.018 0.000 0.767 212 P CB -0.323 31.366 31.700 -0.018 0.000 0.785 213 I N 4.281 124.813 120.570 -0.064 0.000 3.094 213 I HA -0.525 nan 4.170 nan 0.000 0.291 213 I C 0.632 176.621 176.117 -0.214 0.000 1.250 213 I CA 0.948 62.179 61.300 -0.115 0.000 1.401 213 I CB -0.093 37.881 38.000 -0.043 0.000 1.343 213 I HN -0.074 8.120 8.210 -0.027 0.000 0.599 214 N N 2.972 121.428 118.700 -0.408 0.000 2.727 214 N HA -0.477 nan 4.740 nan 0.000 0.249 214 N C -1.795 173.345 175.510 -0.617 0.000 1.048 214 N CA 1.051 53.728 53.050 -0.621 0.000 0.714 214 N CB -0.647 37.756 38.487 -0.140 0.000 0.959 214 N HN 0.552 8.594 8.380 -0.393 0.102 0.544 215 S N -3.810 111.464 115.700 -0.709 0.000 2.638 215 S HA 0.063 nan 4.470 nan 0.000 0.274 215 S C -2.082 172.483 174.600 -0.058 0.000 1.157 215 S CA -0.947 57.109 58.200 -0.240 0.000 0.826 215 S CB 2.927 66.076 63.200 -0.085 0.000 1.139 215 S HN -0.442 7.405 8.310 -0.734 0.023 0.474 216 N N 1.490 120.264 118.700 0.124 0.000 2.521 216 N HA 0.253 nan 4.740 nan 0.000 0.236 216 N C -0.281 175.292 175.510 0.106 0.000 1.067 216 N CA 0.030 53.178 53.050 0.163 0.000 0.939 216 N CB -0.768 37.814 38.487 0.159 0.000 1.201 216 N HN 0.343 8.792 8.380 0.115 0.000 0.511 217 L N 5.434 126.719 121.223 0.104 0.000 3.034 217 L HA 0.255 nan 4.340 nan 0.000 0.245 217 L C -0.628 176.332 176.870 0.150 0.000 1.295 217 L CA -1.011 53.897 54.840 0.113 0.000 1.068 217 L CB -1.127 40.997 42.059 0.108 0.000 1.426 217 L HN 0.460 8.757 8.230 0.112 0.000 0.531 218 C N -0.041 119.342 119.300 0.139 0.000 2.457 218 C HA -0.230 nan 4.460 nan 0.000 0.278 218 C C -0.006 175.107 174.990 0.204 0.000 1.309 218 C CA 1.524 60.640 59.018 0.163 0.000 1.735 218 C CB -0.003 27.817 27.740 0.132 0.000 1.992 218 C HN -0.679 7.689 8.230 0.121 -0.065 0.493 219 I N -0.278 120.393 120.570 0.168 0.000 2.396 219 I HA -0.075 nan 4.170 nan 0.000 0.289 219 I C -0.552 175.663 176.117 0.163 0.000 1.056 219 I CA -0.126 61.278 61.300 0.173 0.000 1.365 219 I CB -0.161 37.918 38.000 0.132 0.000 1.407 219 I HN -0.502 7.792 8.210 0.140 0.000 0.509 220 N N 9.183 127.986 118.700 0.172 0.000 2.458 220 N HA -0.054 nan 4.740 nan 0.000 0.258 220 N C -1.790 173.768 175.510 0.080 0.000 1.219 220 N CA 0.981 54.076 53.050 0.076 0.000 0.902 220 N CB 0.599 39.081 38.487 -0.008 0.000 1.076 220 N HN 0.082 8.492 8.380 0.212 0.096 0.455 221 K N 5.085 125.462 120.400 -0.038 0.000 2.159 221 K HA 0.272 nan 4.320 nan 0.000 0.266 221 K C -1.651 174.865 176.600 -0.139 0.000 0.975 221 K CA -0.860 55.435 56.287 0.014 0.000 0.865 221 K CB 2.134 34.625 32.500 -0.015 0.000 1.087 221 K HN -0.363 7.836 8.250 -0.085 0.000 0.446 222 F N 3.843 123.768 119.950 -0.041 0.000 2.347 222 F HA 0.577 nan 4.527 nan 0.000 0.366 222 F C -0.222 175.547 175.800 -0.051 0.000 1.107 222 F CA -0.972 56.999 58.000 -0.048 0.000 1.058 222 F CB 0.987 39.970 39.000 -0.029 0.000 1.236 222 F HN -0.142 8.386 8.300 0.381 0.000 0.456 223 V N 1.404 121.337 119.914 0.032 0.000 3.345 223 V HA 0.657 nan 4.120 nan 0.000 0.308 223 V C -2.248 173.868 176.094 0.037 0.000 1.168 223 V CA -2.882 59.427 62.300 0.015 0.000 1.024 223 V CB 3.203 34.994 31.823 -0.054 0.000 1.211 223 V HN 0.632 8.785 8.190 -0.062 0.000 0.461 224 N N -2.581 116.141 118.700 0.037 0.000 3.316 224 N HA 0.565 nan 4.740 nan 0.000 0.300 224 N C -1.615 173.959 175.510 0.106 0.000 1.567 224 N CA -0.427 52.656 53.050 0.055 0.000 0.821 224 N CB 2.511 41.020 38.487 0.037 0.000 1.748 224 N HN 0.303 8.700 8.380 0.029 0.000 0.603 225 H N -2.893 116.171 119.070 -0.009 0.000 1.718 225 H HA 0.314 nan 4.556 nan 0.000 0.132 225 H C -1.405 173.919 175.328 -0.007 0.000 1.127 225 H CA 1.674 57.716 56.048 -0.011 0.000 0.969 225 H CB 1.145 30.898 29.762 -0.015 0.000 0.595 225 H HN 0.073 8.387 8.280 0.056 0.000 0.274 226 K N -0.910 119.328 120.400 -0.271 0.000 2.750 226 K HA 0.105 nan 4.320 nan 0.000 0.272 226 K C -0.753 175.795 176.600 -0.088 0.000 0.975 226 K CA -1.047 55.095 56.287 -0.242 0.000 1.410 226 K CB 1.153 33.545 32.500 -0.180 0.000 3.286 226 K HN -0.411 7.831 8.250 -0.014 0.000 1.039 227 D N 2.135 122.505 120.400 -0.051 0.000 2.540 227 D HA -0.073 nan 4.640 nan 0.000 0.237 227 D C -0.888 175.413 176.300 0.002 0.000 1.181 227 D CA 0.877 54.865 54.000 -0.021 0.000 1.119 227 D CB -1.140 39.651 40.800 -0.015 0.000 1.119 227 D HN -0.140 8.197 8.370 -0.056 0.000 0.498 228 K N 0.849 121.255 120.400 0.009 0.000 3.857 228 K HA 0.146 nan 4.320 nan 0.000 0.259 228 K C -0.646 175.978 176.600 0.039 0.000 1.373 228 K CA -0.907 55.399 56.287 0.031 0.000 1.484 228 K CB 1.503 34.035 32.500 0.054 0.000 2.418 228 K HN -0.021 8.210 8.250 -0.001 0.018 0.500 229 S N -0.349 115.382 115.700 0.052 0.000 3.416 229 S HA -0.287 nan 4.470 nan 0.000 0.534 229 S C -0.630 174.046 174.600 0.125 0.000 0.664 229 S CA 1.182 59.437 58.200 0.091 0.000 1.377 229 S CB -0.973 62.275 63.200 0.080 0.000 1.037 229 S HN 0.067 8.404 8.310 0.044 0.000 0.845 230 I N -2.882 117.743 120.570 0.092 0.000 2.828 230 I HA 0.467 nan 4.170 nan 0.000 0.302 230 I C -1.847 174.159 176.117 -0.185 0.000 1.101 230 I CA -2.183 59.117 61.300 -0.001 0.000 1.031 230 I CB 3.360 41.334 38.000 -0.043 0.000 1.231 230 I HN 0.729 8.878 8.210 0.083 0.111 0.427 231 M N 2.158 121.527 119.600 -0.386 0.000 2.318 231 M HA 0.457 nan 4.480 nan 0.000 0.347 231 M C -1.300 174.710 176.300 -0.483 0.000 1.175 231 M CA -0.442 54.374 55.300 -0.806 0.000 1.075 231 M CB 1.187 33.226 32.600 -0.935 0.000 1.614 231 M HN 0.043 8.189 8.290 -0.240 0.000 0.456 232 L N 4.605 125.540 121.223 -0.480 0.000 2.322 232 L HA 0.392 nan 4.340 nan 0.000 0.281 232 L C -1.408 175.357 176.870 -0.175 0.000 1.014 232 L CA -0.911 53.720 54.840 -0.348 0.000 0.815 232 L CB 1.168 42.859 42.059 -0.613 0.000 1.247 232 L HN 0.836 8.724 8.230 -0.570 0.000 0.421 233 Q N 2.391 122.133 119.800 -0.096 0.000 2.400 233 Q HA 0.245 nan 4.340 nan 0.000 0.255 233 Q C -1.345 174.581 176.000 -0.123 0.000 1.008 233 Q CA -1.404 54.228 55.803 -0.285 0.000 0.841 233 Q CB 1.061 29.310 28.738 -0.815 0.000 1.220 233 Q HN 0.098 8.337 8.270 -0.051 0.000 0.474 234 A N 4.328 127.269 122.820 0.201 0.000 2.271 234 A HA 0.458 nan 4.320 nan 0.000 0.317 234 A C -1.400 176.413 177.584 0.381 0.000 1.245 234 A CA -1.337 50.855 52.037 0.258 0.000 0.857 234 A CB 0.972 20.146 19.000 0.290 0.000 1.175 234 A HN 0.391 8.679 8.150 0.230 0.000 0.512 235 A N 3.886 126.876 122.820 0.284 0.000 2.462 235 A HA -0.025 nan 4.320 nan 0.000 0.243 235 A C -0.039 177.603 177.584 0.097 0.000 1.076 235 A CA 0.083 52.249 52.037 0.215 0.000 0.773 235 A CB 0.664 19.707 19.000 0.071 0.000 1.010 235 A HN 0.378 8.604 8.150 0.127 0.000 0.493 236 S N 3.473 119.217 115.700 0.074 0.000 2.485 236 S HA 0.179 nan 4.470 nan 0.000 0.312 236 S C -1.428 173.169 174.600 -0.004 0.000 1.102 236 S CA -0.017 58.208 58.200 0.041 0.000 1.066 236 S CB -0.118 63.162 63.200 0.133 0.000 1.102 236 S HN 0.295 8.650 8.310 0.074 0.000 0.519 237 I N 6.580 127.094 120.570 -0.094 0.000 2.287 237 I HA 0.243 nan 4.170 nan 0.000 0.290 237 I C -1.364 174.658 176.117 -0.158 0.000 1.069 237 I CA -1.002 60.235 61.300 -0.104 0.000 1.237 237 I CB -1.312 36.634 38.000 -0.090 0.000 1.418 237 I HN 0.045 8.193 8.210 -0.104 0.000 0.481 238 Y N 8.152 128.370 120.300 -0.137 0.000 2.328 238 Y HA 0.175 nan 4.550 nan 0.000 0.337 238 Y C -1.797 174.297 175.900 0.324 0.000 1.008 238 Y CA -0.908 57.242 58.100 0.084 0.000 1.129 238 Y CB 1.691 40.169 38.460 0.029 0.000 1.185 238 Y HN 0.607 8.892 8.280 0.009 0.000 0.476 239 T N 4.364 119.177 114.554 0.432 0.000 2.855 239 T HA 0.329 nan 4.350 nan 0.000 0.281 239 T C -1.203 173.647 174.700 0.251 0.000 1.007 239 T CA -2.421 59.909 62.100 0.384 0.000 1.009 239 T CB 1.535 70.518 68.868 0.192 0.000 0.983 239 T HN 0.374 8.949 8.240 0.276 -0.168 0.455 240 Q N 8.269 128.084 119.800 0.026 0.000 2.553 240 Q HA 0.144 nan 4.340 nan 0.000 0.221 240 Q C 1.026 176.944 176.000 -0.135 0.000 1.219 240 Q CA -1.777 53.777 55.803 -0.415 0.000 0.955 240 Q CB -0.356 27.893 28.738 -0.815 0.000 1.399 240 Q HN -0.012 8.411 8.270 0.255 0.000 0.551 241 G N 4.024 112.772 108.800 -0.087 0.000 2.535 241 G HA2 -0.289 nan 3.960 nan 0.000 0.218 241 G HA3 -0.289 nan 3.960 nan 0.000 0.218 241 G C -0.448 174.433 174.900 -0.032 0.000 1.122 241 G CA 1.864 46.949 45.100 -0.024 0.000 0.769 241 G HN 0.055 8.275 8.290 -0.118 0.000 0.549 242 D N -1.657 118.705 120.400 -0.063 0.000 2.369 242 D HA -0.032 nan 4.640 nan 0.000 0.211 242 D C 0.905 177.191 176.300 -0.024 0.000 1.077 242 D CA -0.624 53.348 54.000 -0.047 0.000 0.842 242 D CB -0.303 40.458 40.800 -0.065 0.000 0.947 242 D HN -0.617 7.619 8.370 -0.106 0.070 0.509 243 G N 0.248 109.040 108.800 -0.015 0.000 2.234 243 G HA2 -0.413 nan 3.960 nan 0.000 0.235 243 G HA3 -0.413 nan 3.960 nan 0.000 0.235 243 G C -0.354 174.548 174.900 0.004 0.000 0.997 243 G CA -0.101 45.008 45.100 0.015 0.000 0.623 243 G HN -0.187 8.035 8.290 -0.023 0.054 0.514 244 R N 0.294 120.770 120.500 -0.041 0.000 2.863 244 R HA -0.131 nan 4.340 nan 0.000 0.273 244 R C -0.856 175.417 176.300 -0.046 0.000 1.057 244 R CA -0.029 56.045 56.100 -0.043 0.000 1.191 244 R CB 0.523 30.780 30.300 -0.073 0.000 1.104 244 R HN -0.784 7.677 8.270 -0.060 -0.227 0.519 245 E N -0.616 119.585 120.200 0.000 0.000 2.383 245 E HA -0.134 nan 4.350 nan 0.000 0.264 245 E C -0.432 176.166 176.600 -0.004 0.000 1.050 245 E CA -0.337 56.099 56.400 0.059 0.000 0.896 245 E CB 0.616 30.375 29.700 0.097 0.000 0.982 245 E HN 0.017 8.381 8.360 0.007 0.000 0.424 246 W N 1.976 123.283 121.300 0.012 0.000 2.231 246 W HA -0.234 nan 4.660 nan 0.000 0.341 246 W C 0.132 176.626 176.519 -0.042 0.000 1.298 246 W CA 1.003 58.328 57.345 -0.035 0.000 1.266 246 W CB 0.625 30.010 29.460 -0.124 0.000 1.172 246 W HN -0.324 8.257 8.180 0.327 -0.204 0.568 247 D N 3.119 123.637 120.400 0.197 0.000 2.295 247 D HA 0.048 nan 4.640 nan 0.000 0.248 247 D C 0.855 177.246 176.300 0.152 0.000 1.154 247 D CA -0.473 53.605 54.000 0.131 0.000 0.857 247 D CB 1.121 41.970 40.800 0.081 0.000 1.117 247 D HN 0.050 8.502 8.370 0.138 0.000 0.468 248 S N 6.980 122.731 115.700 0.084 0.000 2.400 248 S HA -0.394 nan 4.470 nan 0.000 0.232 248 S C 1.729 176.387 174.600 0.096 0.000 1.025 248 S CA 3.421 61.651 58.200 0.050 0.000 0.993 248 S CB -0.074 63.133 63.200 0.013 0.000 0.808 248 S HN 0.573 8.921 8.310 0.063 0.000 0.478 249 K N 1.164 121.630 120.400 0.111 0.000 2.026 249 K HA -0.213 nan 4.320 nan 0.000 0.208 249 K C 2.044 178.769 176.600 0.208 0.000 1.048 249 K CA 3.041 59.429 56.287 0.168 0.000 0.929 249 K CB -0.267 32.305 32.500 0.119 0.000 0.713 249 K HN 0.021 8.302 8.250 0.082 0.019 0.439 250 I N -0.269 120.408 120.570 0.178 0.000 2.179 250 I HA -0.451 nan 4.170 nan 0.000 0.242 250 I C 1.996 178.208 176.117 0.159 0.000 1.088 250 I CA 2.536 63.956 61.300 0.200 0.000 1.357 250 I CB -1.064 37.108 38.000 0.285 0.000 1.051 250 I HN -0.473 7.982 8.210 0.165 -0.146 0.409 251 M N -0.114 119.534 119.600 0.079 0.000 2.089 251 M HA -0.546 nan 4.480 nan 0.000 0.257 251 M C 2.163 178.448 176.300 -0.026 0.000 1.071 251 M CA 4.368 59.527 55.300 -0.236 0.000 1.096 251 M CB -0.155 32.163 32.600 -0.470 0.000 1.330 251 M HN -0.341 8.040 8.290 0.152 0.000 0.403 252 F N -0.612 119.315 119.950 -0.039 0.000 2.046 252 F HA -0.506 nan 4.527 nan 0.000 0.297 252 F C 1.619 177.465 175.800 0.077 0.000 1.123 252 F CA 3.541 61.556 58.000 0.025 0.000 1.199 252 F CB -0.261 38.764 39.000 0.043 0.000 0.972 252 F HN 0.046 8.482 8.300 0.226 0.000 0.474 253 E N -0.524 119.580 120.200 -0.160 0.000 2.118 253 E HA -0.417 nan 4.350 nan 0.000 0.195 253 E C 2.819 179.353 176.600 -0.110 0.000 0.992 253 E CA 3.605 59.883 56.400 -0.205 0.000 0.804 253 E CB -0.197 29.492 29.700 -0.018 0.000 0.741 253 E HN -0.287 8.130 8.360 0.096 0.000 0.458 254 I N 0.486 121.012 120.570 -0.074 0.000 2.142 254 I HA -0.558 nan 4.170 nan 0.000 0.240 254 I C 1.724 177.760 176.117 -0.134 0.000 1.078 254 I CA 4.394 65.617 61.300 -0.129 0.000 1.343 254 I CB -0.077 37.754 38.000 -0.281 0.000 1.046 254 I HN 0.218 8.397 8.210 -0.033 0.012 0.405 255 M N -0.770 118.770 119.600 -0.101 0.000 2.159 255 M HA -0.453 nan 4.480 nan 0.000 0.263 255 M C 2.375 178.593 176.300 -0.137 0.000 1.063 255 M CA 4.215 59.461 55.300 -0.091 0.000 1.110 255 M CB 0.102 32.695 32.600 -0.010 0.000 1.374 255 M HN -0.386 7.866 8.290 -0.063 0.000 0.411 256 F N 0.381 120.113 119.950 -0.362 0.000 2.186 256 F HA -0.448 nan 4.527 nan 0.000 0.299 256 F C 1.278 176.963 175.800 -0.192 0.000 1.090 256 F CA 4.223 62.004 58.000 -0.365 0.000 1.307 256 F CB 0.196 38.800 39.000 -0.660 0.000 1.019 256 F HN 0.523 8.686 8.300 -0.230 0.000 0.489 257 D N 0.426 120.814 120.400 -0.019 0.000 2.084 257 D HA -0.282 nan 4.640 nan 0.000 0.194 257 D C 2.659 178.927 176.300 -0.054 0.000 0.990 257 D CA 3.882 57.882 54.000 -0.001 0.000 0.826 257 D CB 0.070 40.894 40.800 0.041 0.000 0.971 257 D HN -0.083 8.203 8.370 -0.005 0.081 0.453 258 I N -0.602 119.930 120.570 -0.063 0.000 2.208 258 I HA -0.576 nan 4.170 nan 0.000 0.245 258 I C 2.090 178.166 176.117 -0.068 0.000 1.097 258 I CA 3.744 65.017 61.300 -0.045 0.000 1.363 258 I CB -0.865 37.096 38.000 -0.066 0.000 1.051 258 I HN 0.230 8.397 8.210 -0.071 0.000 0.413 259 S N 0.488 116.101 115.700 -0.146 0.000 2.359 259 S HA -0.407 nan 4.470 nan 0.000 0.222 259 S C 2.225 176.716 174.600 -0.182 0.000 1.038 259 S CA 4.481 62.575 58.200 -0.177 0.000 1.051 259 S CB -0.367 62.637 63.200 -0.327 0.000 0.944 259 S HN 0.016 8.224 8.310 -0.170 0.000 0.433 260 T N 5.152 119.539 114.554 -0.278 0.000 2.759 260 T HA -0.306 nan 4.350 nan 0.000 0.269 260 T C 2.052 176.706 174.700 -0.077 0.000 1.042 260 T CA 4.873 66.867 62.100 -0.177 0.000 1.140 260 T CB -0.579 68.208 68.868 -0.136 0.000 0.864 260 T HN -0.055 7.949 8.240 -0.393 0.000 0.455 261 T N 4.358 118.883 114.554 -0.049 0.000 2.708 261 T HA -0.310 nan 4.350 nan 0.000 0.266 261 T C 1.832 176.512 174.700 -0.034 0.000 1.037 261 T CA 4.989 67.082 62.100 -0.011 0.000 1.146 261 T CB -0.761 68.124 68.868 0.027 0.000 0.865 261 T HN -0.253 7.939 8.240 -0.062 0.011 0.435 262 S N 2.597 118.283 115.700 -0.024 0.000 2.387 262 S HA -0.405 nan 4.470 nan 0.000 0.230 262 S C 1.920 176.384 174.600 -0.227 0.000 1.035 262 S CA 3.604 61.749 58.200 -0.092 0.000 1.014 262 S CB -0.146 63.103 63.200 0.083 0.000 0.836 262 S HN -0.268 8.041 8.310 -0.002 0.000 0.466 263 L N 0.231 121.370 121.223 -0.140 0.000 2.093 263 L HA -0.276 nan 4.340 nan 0.000 0.208 263 L C 1.332 178.115 176.870 -0.146 0.000 1.085 263 L CA 2.628 57.370 54.840 -0.164 0.000 0.755 263 L CB -0.601 41.334 42.059 -0.206 0.000 0.904 263 L HN -0.297 7.773 8.230 -0.105 0.097 0.435 264 R N -1.758 118.682 120.500 -0.099 0.000 2.096 264 R HA -0.303 nan 4.340 nan 0.000 0.235 264 R C 3.223 179.478 176.300 -0.075 0.000 1.127 264 R CA 3.182 59.246 56.100 -0.060 0.000 0.968 264 R CB -0.171 30.116 30.300 -0.021 0.000 0.861 264 R HN -0.285 7.859 8.270 -0.085 0.075 0.440 265 V N 0.483 120.326 119.914 -0.118 0.000 2.515 265 V HA -0.184 nan 4.120 nan 0.000 0.250 265 V C 1.675 177.674 176.094 -0.158 0.000 1.058 265 V CA 3.205 65.426 62.300 -0.130 0.000 1.064 265 V CB -0.666 31.049 31.823 -0.180 0.000 0.675 265 V HN -0.149 7.961 8.190 -0.133 0.000 0.461 266 L N -3.053 118.044 121.223 -0.210 0.000 2.591 266 L HA 0.192 nan 4.340 nan 0.000 0.228 266 L C 1.624 178.445 176.870 -0.081 0.000 1.133 266 L CA -1.412 53.337 54.840 -0.152 0.000 0.880 266 L CB -1.327 40.623 42.059 -0.182 0.000 1.033 266 L HN -0.289 7.674 8.230 -0.244 0.120 0.450 267 G N -0.266 108.491 108.800 -0.071 0.000 2.513 267 G HA2 -0.383 nan 3.960 nan 0.000 0.219 267 G HA3 -0.383 nan 3.960 nan 0.000 0.219 267 G C 1.327 176.231 174.900 0.006 0.000 1.160 267 G CA 2.435 47.516 45.100 -0.032 0.000 0.767 267 G HN -0.457 7.595 8.290 -0.085 0.187 0.571 268 R N -0.701 119.796 120.500 -0.005 0.000 2.127 268 R HA -0.251 nan 4.340 nan 0.000 0.238 268 R C 1.090 177.436 176.300 0.076 0.000 1.134 268 R CA 2.695 58.802 56.100 0.011 0.000 0.975 268 R CB -0.639 29.659 30.300 -0.003 0.000 0.865 268 R HN 0.129 8.385 8.270 -0.022 0.000 0.447 269 D N -1.841 118.608 120.400 0.082 0.000 2.342 269 D HA 0.242 nan 4.640 nan 0.000 0.221 269 D C -0.692 175.630 176.300 0.035 0.000 1.101 269 D CA 0.798 54.891 54.000 0.155 0.000 0.837 269 D CB 1.015 41.941 40.800 0.210 0.000 0.938 269 D HN -0.281 8.082 8.370 0.039 0.031 0.508 270 L N -1.039 120.193 121.223 0.016 0.000 2.920 270 L HA 0.195 nan 4.340 nan 0.000 0.257 270 L C 0.415 177.292 176.870 0.012 0.000 1.150 270 L CA 0.206 55.021 54.840 -0.041 0.000 0.959 270 L CB 0.598 42.608 42.059 -0.082 0.000 1.321 270 L HN -0.148 7.906 8.230 0.045 0.202 0.555 271 F N 2.534 122.432 119.950 -0.086 0.000 2.025 271 F HA -0.515 nan 4.527 nan 0.000 0.297 271 F C 0.866 176.621 175.800 -0.075 0.000 1.132 271 F CA 4.487 62.447 58.000 -0.066 0.000 1.191 271 F CB -0.037 38.933 39.000 -0.051 0.000 0.963 271 F HN -0.536 7.886 8.300 0.204 0.000 0.481 272 E N -3.124 116.946 120.200 -0.216 0.000 2.171 272 E HA -0.488 nan 4.350 nan 0.000 0.197 272 E C 2.797 179.214 176.600 -0.306 0.000 0.997 272 E CA 3.443 59.632 56.400 -0.353 0.000 0.810 272 E CB -0.824 28.759 29.700 -0.195 0.000 0.738 272 E HN -0.366 8.167 8.360 0.041 -0.149 0.467 273 Q N -0.731 118.933 119.800 -0.228 0.000 1.990 273 Q HA -0.241 nan 4.340 nan 0.000 0.200 273 Q C 2.519 178.425 176.000 -0.157 0.000 0.980 273 Q CA 2.842 58.537 55.803 -0.180 0.000 0.832 273 Q CB 0.032 28.671 28.738 -0.164 0.000 0.897 273 Q HN -0.654 7.662 8.270 -0.200 -0.166 0.427 274 L N -1.317 119.821 121.223 -0.141 0.000 2.191 274 L HA -0.237 nan 4.340 nan 0.000 0.212 274 L C 1.805 178.596 176.870 -0.131 0.000 1.103 274 L CA 2.908 57.703 54.840 -0.076 0.000 0.769 274 L CB 0.273 42.327 42.059 -0.008 0.000 0.908 274 L HN -0.430 7.715 8.230 -0.142 0.000 0.438 275 T N -3.630 110.745 114.554 -0.299 0.000 3.100 275 T HA 0.053 nan 4.350 nan 0.000 0.253 275 T C 0.754 175.305 174.700 -0.247 0.000 1.118 275 T CA 1.400 63.290 62.100 -0.351 0.000 1.058 275 T CB 0.089 68.477 68.868 -0.800 0.000 0.953 275 T HN 0.014 7.988 8.240 -0.390 0.032 0.515 276 S N -0.207 115.371 115.700 -0.204 0.000 2.830 276 S HA 0.064 nan 4.470 nan 0.000 0.249 276 S C -0.299 174.245 174.600 -0.093 0.000 1.084 276 S CA 0.946 59.059 58.200 -0.144 0.000 0.852 276 S CB 2.051 65.158 63.200 -0.156 0.000 0.802 276 S HN -0.376 7.640 8.310 -0.196 0.176 0.481 277 K N 0.000 120.348 120.400 -0.087 0.000 2.780 277 K HA 0.000 nan 4.320 nan 0.000 0.191 277 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 277 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 277 K HN 0.000 8.186 8.250 -0.107 0.000 0.543