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 1fft_1_G DATA FIRST_RESID 27 DATA SEQUENCE SALLDPKGQI GLEQRSLILT AFGLMLIVVI PAILMAVGFA WKYRASNKDA DATA SEQUENCE KYSPNWSHSN KVEAVVWTVP ILIIIFLAVL TWKTTHALEP SKPLAHDEKP DATA SEQUENCE ITIEVVSMDW KWFFIYPEQG IATVNEIAFP ANTPVYFKVT SNSVMNSFFI DATA SEQUENCE PRLGSQIYAM AGMQTRLHLI ANEPGTYDGI SASYSGPGFS GMKFKAIATP DATA SEQUENCE DRAAFDQWVA KAKQSPNTMS DMAAFEKLAA PSEYNQVEYF SNVKPDLFAD DATA SEQUENCE VINKFMA 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.600 174.600 -0.001 0.000 1.055 27 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 27 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 28 A N 1.087 123.908 122.820 0.001 0.000 2.340 28 A HA 0.914 5.234 4.320 -0.000 0.000 0.331 28 A C 0.170 177.757 177.584 0.005 0.000 1.140 28 A CA -0.690 51.348 52.037 0.002 0.000 0.801 28 A CB 0.990 19.991 19.000 0.002 0.000 1.234 28 A HN 0.540 nan 8.150 nan 0.000 0.469 29 L N 1.354 122.581 121.223 0.007 0.000 3.410 29 L HA 0.319 4.659 4.340 -0.000 0.000 0.309 29 L C -0.736 176.141 176.870 0.011 0.000 1.254 29 L CA 0.335 55.180 54.840 0.008 0.000 1.048 29 L CB -0.089 41.974 42.059 0.006 0.000 1.442 29 L HN 0.532 nan 8.230 nan 0.000 0.615 30 L N -1.558 119.673 121.223 0.013 0.000 2.277 30 L HA 0.508 4.848 4.340 -0.000 0.000 0.254 30 L C -0.455 176.427 176.870 0.020 0.000 1.044 30 L CA -1.093 53.757 54.840 0.017 0.000 0.842 30 L CB 1.688 43.757 42.059 0.016 0.000 1.422 30 L HN -0.117 nan 8.230 nan 0.000 0.422 31 D N 0.749 121.164 120.400 0.025 0.000 2.378 31 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 31 D C -2.102 174.210 176.300 0.020 0.000 1.180 31 D CA -0.526 53.491 54.000 0.028 0.000 0.895 31 D CB 0.391 41.211 40.800 0.034 0.000 1.192 31 D HN 0.215 nan 8.370 nan 0.000 0.438 32 P HA -0.095 nan 4.420 nan 0.000 0.271 32 P C -0.307 176.997 177.300 0.007 0.000 1.212 32 P CA 0.315 63.418 63.100 0.004 0.000 0.788 32 P CB 0.391 32.084 31.700 -0.011 0.000 0.865 33 K N 1.003 121.409 120.400 0.010 0.000 2.472 33 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 33 K C 0.990 177.599 176.600 0.015 0.000 1.028 33 K CA 0.274 56.571 56.287 0.017 0.000 1.045 33 K CB -0.099 32.419 32.500 0.029 0.000 0.902 33 K HN 0.576 nan 8.250 nan 0.000 0.478 34 G N 3.534 112.341 108.800 0.012 0.000 2.734 34 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.287 34 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.287 34 G C 0.114 175.019 174.900 0.008 0.000 0.728 34 G CA -0.187 44.917 45.100 0.007 0.000 1.999 34 G HN 0.508 nan 8.290 nan 0.000 0.535 35 Q N 1.174 120.977 119.800 0.006 0.000 2.089 35 Q HA 0.274 4.614 4.340 -0.000 0.000 0.248 35 Q C 0.101 176.087 176.000 -0.023 0.000 0.828 35 Q CA -0.160 55.648 55.803 0.009 0.000 1.102 35 Q CB 1.055 29.826 28.738 0.056 0.000 1.221 35 Q HN 0.791 nan 8.270 nan 0.000 0.455 36 I N -3.441 117.111 120.570 -0.029 0.000 2.775 36 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 36 I C 0.528 176.630 176.117 -0.025 0.000 1.287 36 I CA -0.663 60.612 61.300 -0.041 0.000 1.029 36 I CB 1.891 39.855 38.000 -0.060 0.000 1.282 36 I HN 0.045 nan 8.210 nan 0.000 0.426 37 G N 5.592 114.377 108.800 -0.024 0.000 2.511 37 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 37 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 37 G C 1.079 175.972 174.900 -0.012 0.000 1.218 37 G CA 1.127 46.217 45.100 -0.018 0.000 0.788 37 G HN 0.656 nan 8.290 nan 0.000 0.560 38 L N 1.041 122.262 121.223 -0.004 0.000 1.978 38 L HA -0.251 4.089 4.340 -0.000 0.000 0.218 38 L C 2.990 179.865 176.870 0.008 0.000 1.075 38 L CA 2.216 57.061 54.840 0.008 0.000 0.767 38 L CB -0.764 41.310 42.059 0.026 0.000 0.890 38 L HN 0.582 nan 8.230 nan 0.000 0.434 39 E N -0.094 120.110 120.200 0.006 0.000 2.197 39 E HA -0.347 4.003 4.350 -0.000 0.000 0.205 39 E C 1.881 178.487 176.600 0.009 0.000 1.029 39 E CA 1.772 58.178 56.400 0.010 0.000 0.828 39 E CB -0.222 29.476 29.700 -0.003 0.000 0.737 39 E HN 0.556 nan 8.360 nan 0.000 0.464 40 Q N 0.927 120.726 119.800 -0.002 0.000 1.921 40 Q HA -0.165 4.175 4.340 -0.000 0.000 0.208 40 Q C 2.014 178.007 176.000 -0.011 0.000 0.994 40 Q CA 1.901 57.699 55.803 -0.009 0.000 0.857 40 Q CB -0.789 27.937 28.738 -0.020 0.000 0.925 40 Q HN 0.478 nan 8.270 nan 0.000 0.421 41 R N 1.030 121.520 120.500 -0.017 0.000 3.441 41 R HA 0.137 4.477 4.340 -0.000 0.000 0.225 41 R C 0.788 177.091 176.300 0.005 0.000 1.756 41 R CA 0.630 56.719 56.100 -0.019 0.000 1.504 41 R CB -0.307 29.977 30.300 -0.026 0.000 1.183 41 R HN 0.206 nan 8.270 nan 0.000 0.567 42 S N -1.161 114.550 115.700 0.018 0.000 2.462 42 S HA 0.224 4.694 4.470 -0.000 0.000 0.269 42 S C 1.052 175.678 174.600 0.043 0.000 1.005 42 S CA -0.381 57.839 58.200 0.033 0.000 1.260 42 S CB 0.061 63.283 63.200 0.037 0.000 0.990 42 S HN 0.297 nan 8.310 nan 0.000 0.477 43 L N 1.280 122.526 121.223 0.040 0.000 2.388 43 L HA 0.414 4.754 4.340 -0.000 0.000 0.209 43 L C 1.899 178.802 176.870 0.055 0.000 1.061 43 L CA 0.468 55.336 54.840 0.047 0.000 0.834 43 L CB -0.210 41.873 42.059 0.039 0.000 1.029 43 L HN 0.275 nan 8.230 nan 0.000 0.473 44 I N 0.204 120.802 120.570 0.046 0.000 2.286 44 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 44 I C 2.504 178.696 176.117 0.124 0.000 1.115 44 I CA 1.194 62.531 61.300 0.060 0.000 1.392 44 I CB -0.139 37.864 38.000 0.005 0.000 1.065 44 I HN 0.268 nan 8.210 nan 0.000 0.418 45 L N 0.820 122.108 121.223 0.108 0.000 1.987 45 L HA -0.377 3.963 4.340 -0.000 0.000 0.230 45 L C 2.830 179.809 176.870 0.182 0.000 1.089 45 L CA 2.886 57.825 54.840 0.165 0.000 0.802 45 L CB -0.759 41.361 42.059 0.102 0.000 0.905 45 L HN 0.470 nan 8.230 nan 0.000 0.441 46 T N -1.605 113.015 114.554 0.111 0.000 2.536 46 T HA -0.343 4.007 4.350 -0.000 0.000 0.263 46 T C 1.822 176.573 174.700 0.086 0.000 1.115 46 T CA 1.766 63.914 62.100 0.081 0.000 1.180 46 T CB -1.301 67.602 68.868 0.057 0.000 0.864 46 T HN 0.564 nan 8.240 nan 0.000 0.419 47 A N 1.610 124.488 122.820 0.096 0.000 1.859 47 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 47 A C 2.122 179.781 177.584 0.126 0.000 1.198 47 A CA 2.124 54.216 52.037 0.092 0.000 0.629 47 A CB -1.443 17.612 19.000 0.091 0.000 0.830 47 A HN 0.530 nan 8.150 nan 0.000 0.446 48 F N 1.170 121.133 119.950 0.022 0.000 2.045 48 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 48 F C 2.308 178.128 175.800 0.034 0.000 1.114 48 F CA 2.019 60.036 58.000 0.029 0.000 1.207 48 F CB -0.988 38.031 39.000 0.032 0.000 0.964 48 F HN 0.179 nan 8.300 nan 0.000 0.486 49 G N 0.169 108.893 108.800 -0.128 0.000 2.402 49 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 49 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 49 G C 1.816 176.627 174.900 -0.148 0.000 1.162 49 G CA 0.794 45.751 45.100 -0.239 0.000 0.777 49 G HN 0.462 nan 8.290 nan 0.000 0.539 50 L N -0.105 121.082 121.223 -0.060 0.000 2.187 50 L HA -0.032 4.308 4.340 -0.000 0.000 0.213 50 L C 2.766 179.599 176.870 -0.061 0.000 1.100 50 L CA 0.641 55.455 54.840 -0.043 0.000 0.765 50 L CB -0.213 41.841 42.059 -0.009 0.000 0.904 50 L HN 0.197 nan 8.230 nan 0.000 0.437 51 M N -0.768 118.785 119.600 -0.080 0.000 2.514 51 M HA 0.030 4.510 4.480 -0.000 0.000 0.258 51 M C 1.517 177.744 176.300 -0.123 0.000 1.119 51 M CA 1.333 56.589 55.300 -0.075 0.000 1.111 51 M CB -0.060 32.517 32.600 -0.037 0.000 1.390 51 M HN 0.214 nan 8.290 nan 0.000 0.475 52 L N -1.230 119.876 121.223 -0.195 0.000 2.728 52 L HA 0.185 4.525 4.340 -0.000 0.000 0.238 52 L C 1.742 178.521 176.870 -0.152 0.000 1.143 52 L CA -0.063 54.651 54.840 -0.210 0.000 0.937 52 L CB 0.347 42.197 42.059 -0.350 0.000 1.225 52 L HN 0.172 nan 8.230 nan 0.000 0.507 53 I N -0.514 119.987 120.570 -0.115 0.000 3.300 53 I HA -0.093 4.077 4.170 -0.000 0.000 0.279 53 I C 2.299 178.375 176.117 -0.068 0.000 1.172 53 I CA 0.566 61.817 61.300 -0.082 0.000 1.431 53 I CB 0.455 38.418 38.000 -0.062 0.000 1.240 53 I HN 0.059 nan 8.210 nan 0.000 0.453 54 V N 0.247 120.124 119.914 -0.063 0.000 2.613 54 V HA -0.257 3.863 4.120 -0.000 0.000 0.259 54 V C 2.208 178.271 176.094 -0.051 0.000 1.099 54 V CA 1.996 64.266 62.300 -0.050 0.000 1.115 54 V CB -1.962 29.833 31.823 -0.046 0.000 0.686 54 V HN 0.341 nan 8.190 nan 0.000 0.481 55 V N -0.148 119.727 119.914 -0.065 0.000 2.794 55 V HA -0.215 3.905 4.120 -0.000 0.000 0.260 55 V C 2.125 178.188 176.094 -0.052 0.000 1.103 55 V CA 2.416 64.676 62.300 -0.066 0.000 1.125 55 V CB -0.821 30.946 31.823 -0.093 0.000 0.702 55 V HN 0.554 nan 8.190 nan 0.000 0.494 56 I N -0.771 119.771 120.570 -0.047 0.000 3.196 56 I HA 0.082 4.252 4.170 -0.000 0.000 0.248 56 I C -0.139 175.964 176.117 -0.023 0.000 1.105 56 I CA 0.430 61.710 61.300 -0.034 0.000 1.482 56 I CB -1.410 36.569 38.000 -0.036 0.000 1.400 56 I HN 0.150 nan 8.210 nan 0.000 0.464 57 P HA -0.249 nan 4.420 nan 0.000 0.216 57 P C 1.418 178.708 177.300 -0.016 0.000 1.153 57 P CA 2.439 65.528 63.100 -0.018 0.000 0.858 57 P CB 0.054 31.741 31.700 -0.021 0.000 0.789 58 A N 0.337 123.142 122.820 -0.025 0.000 1.877 58 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 58 A C 2.242 179.815 177.584 -0.018 0.000 1.186 58 A CA 1.672 53.692 52.037 -0.028 0.000 0.620 58 A CB -1.279 17.700 19.000 -0.034 0.000 0.822 58 A HN 0.077 nan 8.150 nan 0.000 0.443 59 I N -0.587 119.976 120.570 -0.013 0.000 2.676 59 I HA -0.071 4.099 4.170 -0.000 0.000 0.259 59 I C 2.254 178.380 176.117 0.015 0.000 1.194 59 I CA 0.801 62.101 61.300 0.000 0.000 1.473 59 I CB -1.197 36.801 38.000 -0.004 0.000 1.096 59 I HN 0.348 nan 8.210 nan 0.000 0.443 60 L N -0.204 121.026 121.223 0.010 0.000 2.127 60 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 60 L C 2.125 179.017 176.870 0.038 0.000 1.080 60 L CA 0.617 55.469 54.840 0.021 0.000 0.768 60 L CB 0.051 42.116 42.059 0.010 0.000 0.924 60 L HN 0.087 nan 8.230 nan 0.000 0.444 61 M N -0.604 119.010 119.600 0.024 0.000 2.696 61 M HA 0.081 4.561 4.480 -0.000 0.000 0.220 61 M C 1.069 177.395 176.300 0.044 0.000 1.133 61 M CA 0.709 56.028 55.300 0.031 0.000 1.016 61 M CB -0.069 32.524 32.600 -0.011 0.000 1.740 61 M HN 0.280 nan 8.290 nan 0.000 0.502 62 A N -1.821 121.036 122.820 0.062 0.000 1.993 62 A HA 0.161 4.481 4.320 -0.000 0.000 0.202 62 A C 1.693 179.361 177.584 0.140 0.000 1.461 62 A CA 0.476 52.562 52.037 0.083 0.000 0.824 62 A CB -0.240 18.782 19.000 0.037 0.000 1.024 62 A HN 0.212 nan 8.150 nan 0.000 0.507 63 V N 0.684 120.660 119.914 0.103 0.000 2.358 63 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 63 V C 2.781 178.961 176.094 0.142 0.000 1.047 63 V CA 2.008 64.371 62.300 0.104 0.000 1.035 63 V CB -1.543 30.316 31.823 0.059 0.000 0.658 63 V HN 0.550 nan 8.190 nan 0.000 0.452 64 G N -0.659 108.224 108.800 0.137 0.000 2.421 64 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 64 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 64 G C 1.467 176.563 174.900 0.328 0.000 1.171 64 G CA 1.030 46.227 45.100 0.161 0.000 0.775 64 G HN 0.424 nan 8.290 nan 0.000 0.543 65 F N 2.558 122.597 119.950 0.148 0.000 1.988 65 F HA 0.220 4.747 4.527 -0.000 0.000 0.296 65 F C 2.045 177.928 175.800 0.138 0.000 1.178 65 F CA 0.702 58.777 58.000 0.125 0.000 1.174 65 F CB -0.769 38.243 39.000 0.020 0.000 0.963 65 F HN 0.171 nan 8.300 nan 0.000 0.489 66 A N -0.601 122.285 122.820 0.110 0.000 2.526 66 A HA 0.197 4.517 4.320 -0.000 0.000 0.287 66 A C -0.026 177.663 177.584 0.175 0.000 1.232 66 A CA 0.869 52.896 52.037 -0.017 0.000 0.900 66 A CB -1.553 17.483 19.000 0.059 0.000 1.077 66 A HN 0.905 nan 8.150 nan 0.000 0.535 67 W N 3.087 124.351 121.300 -0.061 0.000 5.273 67 W HA -0.048 4.612 4.660 -0.000 0.000 0.154 67 W C 1.311 177.831 176.519 0.001 0.000 2.416 67 W CA 0.567 57.909 57.345 -0.006 0.000 1.787 67 W CB -0.302 29.149 29.460 -0.015 0.000 0.721 67 W HN 0.411 nan 8.180 nan 0.000 1.087 68 K N 0.727 120.378 120.400 -1.250 0.000 2.589 68 K HA -0.139 4.181 4.320 -0.000 0.000 0.195 68 K C 1.100 177.371 176.600 -0.548 0.000 1.040 68 K CA 1.050 56.491 56.287 -1.410 0.000 0.950 68 K CB -0.420 31.260 32.500 -1.368 0.000 0.781 68 K HN 0.362 nan 8.250 nan 0.000 0.486 69 Y N 2.239 122.249 120.300 -0.483 0.000 2.612 69 Y HA 0.020 4.570 4.550 -0.000 0.000 0.239 69 Y C 2.713 178.502 175.900 -0.184 0.000 0.995 69 Y CA 0.805 58.733 58.100 -0.287 0.000 1.026 69 Y CB -0.298 38.037 38.460 -0.209 0.000 1.046 69 Y HN -0.072 nan 8.280 nan 0.000 0.467 70 R N 0.111 120.622 120.500 0.018 0.000 2.119 70 R HA 0.092 4.432 4.340 -0.000 0.000 0.222 70 R C 1.567 177.860 176.300 -0.012 0.000 1.088 70 R CA 0.896 56.967 56.100 -0.048 0.000 0.984 70 R CB -0.413 29.913 30.300 0.043 0.000 0.884 70 R HN 0.407 nan 8.270 nan 0.000 0.447 71 A N 0.421 123.266 122.820 0.042 0.000 2.265 71 A HA 0.069 4.389 4.320 -0.000 0.000 0.213 71 A C 0.679 178.286 177.584 0.038 0.000 1.255 71 A CA 0.219 52.310 52.037 0.091 0.000 0.862 71 A CB -0.324 18.819 19.000 0.237 0.000 0.852 71 A HN 0.336 nan 8.150 nan 0.000 0.484 72 S N 0.195 115.861 115.700 -0.058 0.000 2.661 72 S HA 0.101 4.571 4.470 -0.000 0.000 0.265 72 S C 1.788 176.362 174.600 -0.043 0.000 1.225 72 S CA -0.028 58.120 58.200 -0.086 0.000 0.986 72 S CB 0.244 63.346 63.200 -0.163 0.000 1.008 72 S HN 0.685 nan 8.310 nan 0.000 0.565 73 N N 1.816 120.491 118.700 -0.042 0.000 2.058 73 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 73 N C 0.926 176.401 175.510 -0.057 0.000 1.037 73 N CA 1.682 54.715 53.050 -0.029 0.000 0.848 73 N CB -0.688 37.785 38.487 -0.023 0.000 1.021 73 N HN 0.721 nan 8.380 nan 0.000 0.422 74 K N -0.382 119.973 120.400 -0.075 0.000 2.546 74 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 74 K C -0.064 176.481 176.600 -0.092 0.000 1.028 74 K CA 0.592 56.828 56.287 -0.084 0.000 1.150 74 K CB 0.497 32.945 32.500 -0.087 0.000 0.876 74 K HN 0.117 nan 8.250 nan 0.000 0.508 75 D N 0.101 120.450 120.400 -0.085 0.000 2.510 75 D HA 0.142 4.782 4.640 -0.000 0.000 0.234 75 D C -0.582 175.689 176.300 -0.048 0.000 1.178 75 D CA 0.067 54.017 54.000 -0.083 0.000 0.816 75 D CB 1.198 41.930 40.800 -0.113 0.000 1.143 75 D HN 0.240 nan 8.370 nan 0.000 0.526 76 A N 1.712 124.511 122.820 -0.036 0.000 2.679 76 A HA 0.257 4.577 4.320 -0.000 0.000 0.288 76 A C 1.112 178.682 177.584 -0.023 0.000 1.160 76 A CA -0.616 51.417 52.037 -0.007 0.000 0.763 76 A CB 0.749 19.769 19.000 0.034 0.000 1.270 76 A HN -0.021 nan 8.150 nan 0.000 0.417 77 K N 0.980 121.335 120.400 -0.073 0.000 2.184 77 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 77 K C 0.256 176.690 176.600 -0.276 0.000 1.048 77 K CA 2.090 58.252 56.287 -0.207 0.000 0.931 77 K CB -0.305 32.065 32.500 -0.216 0.000 0.718 77 K HN 0.664 nan 8.250 nan 0.000 0.465 78 Y N -1.196 119.111 120.300 0.011 0.000 2.967 78 Y HA 0.153 4.703 4.550 -0.000 0.000 0.311 78 Y C -0.677 175.239 175.900 0.027 0.000 1.555 78 Y CA -1.087 57.022 58.100 0.016 0.000 1.084 78 Y CB 1.850 40.317 38.460 0.012 0.000 1.508 78 Y HN 0.008 nan 8.280 nan 0.000 0.457 79 S N 1.234 117.071 115.700 0.229 0.000 2.080 79 S HA 0.475 4.945 4.470 -0.000 0.000 0.162 79 S C -2.807 171.833 174.600 0.068 0.000 1.618 79 S CA -1.117 57.153 58.200 0.117 0.000 1.200 79 S CB -0.161 63.089 63.200 0.083 0.000 1.135 79 S HN 0.234 nan 8.310 nan 0.000 0.455 80 P HA 0.198 nan 4.420 nan 0.000 0.271 80 P C -0.537 176.799 177.300 0.060 0.000 1.233 80 P CA -0.175 62.965 63.100 0.067 0.000 0.795 80 P CB 0.339 32.101 31.700 0.104 0.000 0.936 81 N N -0.544 118.177 118.700 0.035 0.000 2.264 81 N HA 0.462 5.202 4.740 -0.000 0.000 0.288 81 N C -1.637 173.887 175.510 0.023 0.000 1.094 81 N CA -0.649 52.422 53.050 0.034 0.000 0.817 81 N CB 1.613 40.083 38.487 -0.028 0.000 1.604 81 N HN 0.490 nan 8.380 nan 0.000 0.473 82 W N -0.628 120.649 121.300 -0.037 0.000 3.003 82 W HA 0.455 5.115 4.660 -0.000 0.000 0.362 82 W C 0.903 177.383 176.519 -0.066 0.000 1.213 82 W CA -0.461 56.848 57.345 -0.061 0.000 1.157 82 W CB 1.855 31.277 29.460 -0.064 0.000 1.493 82 W HN 0.562 nan 8.180 nan 0.000 0.589 83 S N -1.208 114.778 115.700 0.476 0.000 2.811 83 S HA 0.191 4.661 4.470 -0.000 0.000 0.237 83 S C -0.138 174.573 174.600 0.185 0.000 1.038 83 S CA 1.297 59.633 58.200 0.225 0.000 0.881 83 S CB -0.158 63.128 63.200 0.144 0.000 0.815 83 S HN 0.598 nan 8.310 nan 0.000 0.582 84 H N -1.577 117.589 119.070 0.160 0.000 3.870 84 H HA 0.784 5.340 4.556 -0.000 0.000 0.354 84 H C 0.300 175.550 175.328 -0.131 0.000 1.614 84 H CA 0.133 56.175 56.048 -0.009 0.000 1.119 84 H CB 0.782 30.538 29.762 -0.011 0.000 1.548 84 H HN 0.077 nan 8.280 nan 0.000 0.751 85 S N -2.219 113.611 115.700 0.218 0.000 1.775 85 S HA -0.039 4.431 4.470 -0.000 0.000 0.162 85 S C -0.256 174.353 174.600 0.015 0.000 0.678 85 S CA 0.488 58.715 58.200 0.044 0.000 1.725 85 S CB -0.878 62.238 63.200 -0.140 0.000 1.064 85 S HN 0.793 nan 8.310 nan 0.000 0.410 86 N N 0.202 118.870 118.700 -0.053 0.000 2.955 86 N HA -0.156 4.584 4.740 -0.000 0.000 0.230 86 N C 0.007 175.378 175.510 -0.232 0.000 0.891 86 N CA 1.843 54.781 53.050 -0.187 0.000 1.002 86 N CB -1.071 37.311 38.487 -0.175 0.000 1.063 86 N HN 0.444 nan 8.380 nan 0.000 0.601 87 K N 0.562 120.860 120.400 -0.169 0.000 2.399 87 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 87 K C 1.643 178.153 176.600 -0.150 0.000 1.023 87 K CA 0.335 56.530 56.287 -0.154 0.000 1.127 87 K CB 0.522 32.962 32.500 -0.100 0.000 0.856 87 K HN 0.307 nan 8.250 nan 0.000 0.514 88 V N -2.641 117.163 119.914 -0.183 0.000 2.725 88 V HA 0.005 4.125 4.120 -0.000 0.000 0.247 88 V C 1.533 177.512 176.094 -0.192 0.000 1.058 88 V CA 0.739 62.950 62.300 -0.148 0.000 1.080 88 V CB -0.212 31.532 31.823 -0.131 0.000 0.713 88 V HN 0.107 nan 8.190 nan 0.000 0.465 89 E N 1.930 121.880 120.200 -0.416 0.000 2.051 89 E HA 0.039 4.389 4.350 -0.000 0.000 0.189 89 E C 2.418 178.795 176.600 -0.371 0.000 0.979 89 E CA 1.226 57.140 56.400 -0.810 0.000 0.803 89 E CB -0.500 28.036 29.700 -1.941 0.000 0.761 89 E HN 0.591 nan 8.360 nan 0.000 0.451 90 A N 1.442 124.044 122.820 -0.363 0.000 1.903 90 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 90 A C 2.553 180.197 177.584 0.099 0.000 1.191 90 A CA 1.799 53.828 52.037 -0.012 0.000 0.638 90 A CB -1.178 17.783 19.000 -0.064 0.000 0.823 90 A HN 0.137 nan 8.150 nan 0.000 0.451 91 V N -0.387 119.536 119.914 0.015 0.000 2.252 91 V HA -0.301 3.819 4.120 -0.000 0.000 0.255 91 V C 1.760 177.910 176.094 0.093 0.000 1.071 91 V CA 2.271 64.592 62.300 0.034 0.000 1.050 91 V CB -0.992 30.833 31.823 0.003 0.000 0.654 91 V HN 0.890 nan 8.190 nan 0.000 0.448 92 V N -5.037 114.979 119.914 0.171 0.000 2.699 92 V HA 0.339 4.459 4.120 -0.000 0.000 0.311 92 V C 0.578 176.923 176.094 0.418 0.000 1.160 92 V CA -0.579 61.850 62.300 0.214 0.000 1.313 92 V CB -0.252 31.679 31.823 0.179 0.000 1.553 92 V HN 0.543 nan 8.190 nan 0.000 0.630 93 W N 0.766 122.054 121.300 -0.020 0.000 3.797 93 W HA 0.017 4.677 4.660 -0.000 0.000 0.217 93 W C 2.301 178.811 176.519 -0.016 0.000 0.934 93 W CA 0.813 58.148 57.345 -0.017 0.000 2.464 93 W CB 0.534 29.984 29.460 -0.016 0.000 1.165 93 W HN 0.335 nan 8.180 nan 0.000 0.677 94 T N 1.007 115.686 114.554 0.209 0.000 2.881 94 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 94 T C 1.651 176.362 174.700 0.019 0.000 1.068 94 T CA 2.178 64.326 62.100 0.080 0.000 1.131 94 T CB -0.494 68.427 68.868 0.088 0.000 0.871 94 T HN -0.012 nan 8.240 nan 0.000 0.479 95 V N -0.319 119.609 119.914 0.023 0.000 2.307 95 V HA 0.074 4.194 4.120 -0.000 0.000 0.245 95 V C -0.053 176.012 176.094 -0.047 0.000 1.045 95 V CA 0.869 63.157 62.300 -0.021 0.000 1.024 95 V CB -2.408 29.406 31.823 -0.014 0.000 0.651 95 V HN 0.289 nan 8.190 nan 0.000 0.449 96 P HA -0.201 nan 4.420 nan 0.000 0.213 96 P C 2.090 179.341 177.300 -0.083 0.000 1.176 96 P CA 2.039 65.090 63.100 -0.082 0.000 0.919 96 P CB -0.173 31.455 31.700 -0.120 0.000 0.791 97 I N -1.530 118.977 120.570 -0.105 0.000 2.530 97 I HA -0.215 3.955 4.170 -0.000 0.000 0.257 97 I C 1.955 178.059 176.117 -0.022 0.000 1.179 97 I CA 1.122 62.373 61.300 -0.082 0.000 1.440 97 I CB -0.231 37.705 38.000 -0.108 0.000 1.087 97 I HN -0.110 nan 8.210 nan 0.000 0.440 98 L N 0.197 121.407 121.223 -0.021 0.000 2.156 98 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 98 L C 2.327 179.207 176.870 0.017 0.000 1.095 98 L CA 0.659 55.503 54.840 0.007 0.000 0.770 98 L CB -0.288 41.734 42.059 -0.061 0.000 0.914 98 L HN 0.252 nan 8.230 nan 0.000 0.439 99 I N -0.150 120.401 120.570 -0.032 0.000 2.193 99 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 99 I C 2.504 178.644 176.117 0.038 0.000 1.084 99 I CA 1.552 62.838 61.300 -0.023 0.000 1.365 99 I CB -1.136 36.832 38.000 -0.053 0.000 1.064 99 I HN 0.161 nan 8.210 nan 0.000 0.410 100 I N 1.101 121.676 120.570 0.009 0.000 2.194 100 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 100 I C 2.628 178.780 176.117 0.058 0.000 1.093 100 I CA 1.653 62.963 61.300 0.016 0.000 1.355 100 I CB -0.376 37.614 38.000 -0.017 0.000 1.046 100 I HN 0.126 nan 8.210 nan 0.000 0.413 101 I N -0.103 120.517 120.570 0.084 0.000 2.127 101 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 101 I C 2.308 178.521 176.117 0.160 0.000 1.075 101 I CA 1.704 63.068 61.300 0.107 0.000 1.334 101 I CB -0.495 37.588 38.000 0.138 0.000 1.040 101 I HN 0.045 nan 8.210 nan 0.000 0.405 102 F N 0.036 119.982 119.950 -0.008 0.000 2.365 102 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 102 F C 2.094 177.899 175.800 0.009 0.000 1.090 102 F CA 0.995 58.998 58.000 0.005 0.000 1.408 102 F CB -0.138 38.851 39.000 -0.017 0.000 1.060 102 F HN 0.002 nan 8.300 nan 0.000 0.534 103 L N -1.584 119.744 121.223 0.175 0.000 2.477 103 L HA 0.159 4.499 4.340 -0.000 0.000 0.220 103 L C 2.222 179.148 176.870 0.092 0.000 1.106 103 L CA 1.060 55.961 54.840 0.101 0.000 0.851 103 L CB -1.129 40.957 42.059 0.044 0.000 0.994 103 L HN 0.107 nan 8.230 nan 0.000 0.462 104 A N -0.764 122.105 122.820 0.083 0.000 1.997 104 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 104 A C 2.213 179.858 177.584 0.102 0.000 1.178 104 A CA 0.485 52.570 52.037 0.079 0.000 0.698 104 A CB -0.217 18.813 19.000 0.050 0.000 0.842 104 A HN 0.096 nan 8.150 nan 0.000 0.458 105 V N 0.924 120.880 119.914 0.069 0.000 2.278 105 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 105 V C 2.571 178.769 176.094 0.172 0.000 1.062 105 V CA 2.250 64.599 62.300 0.082 0.000 1.038 105 V CB -1.046 30.773 31.823 -0.006 0.000 0.646 105 V HN 0.585 nan 8.190 nan 0.000 0.447 106 L N -0.345 120.963 121.223 0.141 0.000 1.990 106 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 106 L C 2.631 179.590 176.870 0.148 0.000 1.072 106 L CA 2.265 57.201 54.840 0.160 0.000 0.755 106 L CB -1.517 40.660 42.059 0.196 0.000 0.889 106 L HN 0.384 nan 8.230 nan 0.000 0.432 107 T N -0.964 113.672 114.554 0.137 0.000 2.493 107 T HA -0.341 4.009 4.350 -0.000 0.000 0.256 107 T C 1.161 175.930 174.700 0.115 0.000 1.195 107 T CA 2.135 64.300 62.100 0.109 0.000 1.183 107 T CB -0.847 68.083 68.868 0.104 0.000 0.863 107 T HN 0.514 nan 8.240 nan 0.000 0.418 108 W N 2.949 124.238 121.300 -0.017 0.000 2.278 108 W HA -0.290 4.370 4.660 -0.000 0.000 0.336 108 W C 2.312 178.814 176.519 -0.028 0.000 1.322 108 W CA 2.095 59.419 57.345 -0.034 0.000 1.217 108 W CB -0.474 28.972 29.460 -0.024 0.000 1.140 108 W HN -0.004 nan 8.180 nan 0.000 0.465 109 K N -0.632 119.762 120.400 -0.010 0.000 2.001 109 K HA -0.227 4.093 4.320 -0.000 0.000 0.223 109 K C 1.864 178.352 176.600 -0.186 0.000 1.055 109 K CA 2.827 58.968 56.287 -0.244 0.000 0.965 109 K CB -1.577 30.962 32.500 0.066 0.000 0.730 109 K HN 0.305 nan 8.250 nan 0.000 0.449 110 T N 1.306 115.830 114.554 -0.051 0.000 2.751 110 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 110 T C 0.921 175.583 174.700 -0.064 0.000 1.045 110 T CA 1.473 63.556 62.100 -0.029 0.000 1.142 110 T CB -0.411 68.470 68.868 0.021 0.000 0.851 110 T HN 0.276 nan 8.240 nan 0.000 0.474 111 T N 2.823 117.293 114.554 -0.140 0.000 4.282 111 T HA 0.108 4.458 4.350 -0.000 0.000 0.231 111 T C -0.002 174.508 174.700 -0.316 0.000 1.004 111 T CA 0.114 62.097 62.100 -0.194 0.000 1.146 111 T CB -0.264 68.473 68.868 -0.218 0.000 1.285 111 T HN 0.400 nan 8.240 nan 0.000 0.971 112 H N 0.083 119.080 119.070 -0.122 0.000 4.606 112 H HA 0.559 5.115 4.556 -0.000 0.000 0.391 112 H C 1.526 176.814 175.328 -0.068 0.000 1.182 112 H CA 0.114 56.092 56.048 -0.117 0.000 0.517 112 H CB 0.229 29.893 29.762 -0.163 0.000 1.216 112 H HN 0.318 nan 8.280 nan 0.000 0.701 113 A N 0.717 123.605 122.820 0.112 0.000 4.989 113 A HA -0.368 3.952 4.320 -0.000 0.000 0.363 113 A C 1.971 179.582 177.584 0.045 0.000 1.592 113 A CA 2.972 55.030 52.037 0.035 0.000 0.704 113 A CB -1.897 17.121 19.000 0.030 0.000 1.532 113 A HN 0.468 nan 8.150 nan 0.000 0.440 114 L N 0.763 122.021 121.223 0.058 0.000 2.263 114 L HA 0.001 4.341 4.340 -0.000 0.000 0.216 114 L C 0.932 177.836 176.870 0.056 0.000 1.111 114 L CA 2.169 57.052 54.840 0.071 0.000 0.773 114 L CB -0.836 41.272 42.059 0.082 0.000 0.906 114 L HN 0.612 nan 8.230 nan 0.000 0.439 115 E N 0.292 120.524 120.200 0.054 0.000 2.481 115 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 115 E C -1.564 175.047 176.600 0.018 0.000 0.992 115 E CA -0.749 55.679 56.400 0.048 0.000 0.938 115 E CB -0.160 29.582 29.700 0.070 0.000 0.933 115 E HN 0.218 nan 8.360 nan 0.000 0.453 116 P HA 0.025 nan 4.420 nan 0.000 0.273 116 P C 0.206 177.489 177.300 -0.028 0.000 1.372 116 P CA 0.311 63.403 63.100 -0.013 0.000 0.736 116 P CB 0.279 31.997 31.700 0.030 0.000 1.539 117 S N -1.636 114.057 115.700 -0.012 0.000 4.158 117 S HA -0.210 4.260 4.470 -0.000 0.000 0.385 117 S C 1.058 175.639 174.600 -0.030 0.000 1.865 117 S CA 1.875 60.069 58.200 -0.009 0.000 4.249 117 S CB -1.763 61.438 63.200 0.002 0.000 0.204 117 S HN 0.740 nan 8.310 nan 0.000 0.454 118 K N 0.323 120.693 120.400 -0.050 0.000 2.765 118 K HA 0.223 4.543 4.320 -0.000 0.000 0.168 118 K C -2.714 173.840 176.600 -0.078 0.000 1.849 118 K CA 0.528 56.780 56.287 -0.058 0.000 1.350 118 K CB -1.734 30.753 32.500 -0.023 0.000 2.021 118 K HN 0.464 nan 8.250 nan 0.000 0.603 119 P HA -0.148 nan 4.420 nan 0.000 0.237 119 P C -0.320 176.950 177.300 -0.051 0.000 1.046 119 P CA 0.696 63.754 63.100 -0.071 0.000 0.791 119 P CB -0.046 31.600 31.700 -0.091 0.000 0.660 120 L N 0.899 122.105 121.223 -0.029 0.000 2.334 120 L HA 0.824 5.164 4.340 -0.000 0.000 0.277 120 L C 0.011 176.858 176.870 -0.039 0.000 1.075 120 L CA -1.001 53.837 54.840 -0.003 0.000 0.804 120 L CB 0.778 42.840 42.059 0.006 0.000 1.174 120 L HN 0.479 nan 8.230 nan 0.000 0.438 121 A N 3.157 125.965 122.820 -0.020 0.000 2.330 121 A HA 0.537 4.857 4.320 -0.000 0.000 0.303 121 A C -1.047 176.570 177.584 0.056 0.000 1.150 121 A CA -0.494 51.511 52.037 -0.053 0.000 0.921 121 A CB -0.645 18.355 19.000 -0.000 0.000 1.462 121 A HN 1.186 nan 8.150 nan 0.000 0.388 122 H N -1.274 117.847 119.070 0.085 0.000 2.894 122 H HA 0.899 5.455 4.556 -0.000 0.000 0.368 122 H C -0.985 174.356 175.328 0.023 0.000 1.181 122 H CA -1.053 55.041 56.048 0.076 0.000 1.146 122 H CB 1.623 31.442 29.762 0.094 0.000 1.839 122 H HN 0.035 nan 8.280 nan 0.000 0.557 123 D N 0.390 120.927 120.400 0.228 0.000 2.783 123 D HA 0.051 4.691 4.640 -0.000 0.000 0.306 123 D C -0.493 175.843 176.300 0.060 0.000 1.633 123 D CA -0.132 53.947 54.000 0.133 0.000 0.796 123 D CB 0.452 41.280 40.800 0.048 0.000 1.230 123 D HN 0.631 nan 8.370 nan 0.000 0.441 124 E N 0.776 120.995 120.200 0.032 0.000 2.271 124 E HA -0.215 4.135 4.350 -0.000 0.000 0.223 124 E C 0.614 177.183 176.600 -0.052 0.000 1.223 124 E CA 0.846 57.222 56.400 -0.040 0.000 0.704 124 E CB -0.763 28.918 29.700 -0.031 0.000 1.194 124 E HN 0.529 nan 8.360 nan 0.000 0.375 125 K N -1.943 118.408 120.400 -0.082 0.000 2.929 125 K HA 0.092 4.412 4.320 -0.000 0.000 0.188 125 K C -2.313 174.186 176.600 -0.168 0.000 1.654 125 K CA -0.278 55.954 56.287 -0.092 0.000 1.349 125 K CB 0.026 32.487 32.500 -0.064 0.000 1.879 125 K HN -0.051 nan 8.250 nan 0.000 0.626 126 P HA -0.007 nan 4.420 nan 0.000 0.254 126 P C -0.410 176.520 177.300 -0.615 0.000 1.186 126 P CA 0.330 63.110 63.100 -0.534 0.000 0.868 126 P CB -0.202 30.997 31.700 -0.836 0.000 0.856 127 I N 2.096 122.461 120.570 -0.343 0.000 3.161 127 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 127 I C 1.077 177.030 176.117 -0.273 0.000 1.252 127 I CA 1.238 62.437 61.300 -0.167 0.000 1.374 127 I CB 0.038 38.105 38.000 0.112 0.000 1.359 127 I HN 0.218 nan 8.210 nan 0.000 0.606 128 T N 5.173 119.687 114.554 -0.067 0.000 3.141 128 T HA 0.526 4.876 4.350 -0.000 0.000 0.377 128 T C -0.010 174.698 174.700 0.014 0.000 1.258 128 T CA -0.417 61.673 62.100 -0.018 0.000 1.263 128 T CB -0.211 68.675 68.868 0.031 0.000 1.066 128 T HN 0.237 nan 8.240 nan 0.000 0.546 129 I N 1.791 122.346 120.570 -0.024 0.000 2.945 129 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 129 I C 0.395 176.470 176.117 -0.070 0.000 1.093 129 I CA -0.518 60.745 61.300 -0.063 0.000 1.336 129 I CB 0.609 38.585 38.000 -0.041 0.000 1.435 129 I HN 0.443 nan 8.210 nan 0.000 0.593 130 E N 2.679 122.838 120.200 -0.068 0.000 2.283 130 E HA 0.366 4.716 4.350 -0.000 0.000 0.258 130 E C -1.366 175.276 176.600 0.071 0.000 0.893 130 E CA -0.579 55.736 56.400 -0.140 0.000 0.798 130 E CB 2.082 31.520 29.700 -0.437 0.000 1.242 130 E HN 0.229 nan 8.360 nan 0.000 0.414 131 V N 3.018 122.979 119.914 0.077 0.000 2.555 131 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 131 V C 0.164 176.176 176.094 -0.136 0.000 1.044 131 V CA -0.322 61.921 62.300 -0.095 0.000 1.026 131 V CB 1.232 32.960 31.823 -0.159 0.000 0.981 131 V HN 0.551 nan 8.190 nan 0.000 0.480 132 V N 3.997 123.733 119.914 -0.297 0.000 2.562 132 V HA 0.115 4.235 4.120 -0.000 0.000 0.274 132 V C 0.567 176.465 176.094 -0.327 0.000 1.075 132 V CA -0.303 61.926 62.300 -0.119 0.000 1.204 132 V CB 0.955 32.939 31.823 0.269 0.000 1.478 132 V HN 1.004 nan 8.190 nan 0.000 0.622 133 S N 1.407 116.721 115.700 -0.643 0.000 2.643 133 S HA 0.362 4.832 4.470 -0.000 0.000 0.329 133 S C 0.013 174.299 174.600 -0.523 0.000 1.193 133 S CA -0.052 57.603 58.200 -0.908 0.000 1.293 133 S CB 0.159 62.516 63.200 -1.405 0.000 1.205 133 S HN 0.450 nan 8.310 nan 0.000 0.550 134 M N 1.765 121.126 119.600 -0.398 0.000 2.237 134 M HA 0.318 4.798 4.480 -0.000 0.000 0.209 134 M C 0.245 176.306 176.300 -0.399 0.000 1.058 134 M CA -0.463 54.645 55.300 -0.320 0.000 1.376 134 M CB 0.204 32.643 32.600 -0.268 0.000 1.151 134 M HN 0.410 nan 8.290 nan 0.000 0.711 135 D N 1.317 121.439 120.400 -0.465 0.000 2.346 135 D HA -0.056 4.584 4.640 -0.000 0.000 0.267 135 D C -0.485 175.451 176.300 -0.606 0.000 1.320 135 D CA 0.655 54.159 54.000 -0.828 0.000 0.951 135 D CB -0.092 40.106 40.800 -1.004 0.000 1.079 135 D HN 0.466 nan 8.370 nan 0.000 0.509 136 W N 1.359 122.571 121.300 -0.146 0.000 4.141 136 W HA -0.268 4.392 4.660 -0.000 0.000 0.336 136 W C 0.535 177.049 176.519 -0.008 0.000 1.258 136 W CA 0.279 57.559 57.345 -0.108 0.000 0.747 136 W CB -2.381 27.013 29.460 -0.109 0.000 2.338 136 W HN 0.415 nan 8.180 nan 0.000 1.410 137 K N -1.724 118.763 120.400 0.145 0.000 2.522 137 K HA 0.634 4.954 4.320 -0.000 0.000 0.275 137 K C -1.007 175.713 176.600 0.199 0.000 1.006 137 K CA -0.973 55.444 56.287 0.215 0.000 0.890 137 K CB 1.219 33.787 32.500 0.113 0.000 1.475 137 K HN -0.142 nan 8.250 nan 0.000 0.441 138 W N 2.051 123.304 121.300 -0.078 0.000 2.483 138 W HA 0.345 5.005 4.660 -0.000 0.000 0.291 138 W C -0.973 175.290 176.519 -0.427 0.000 0.997 138 W CA -0.676 56.492 57.345 -0.295 0.000 1.591 138 W CB 0.588 29.836 29.460 -0.353 0.000 1.434 138 W HN 0.438 nan 8.180 nan 0.000 0.420 139 F N 3.220 122.915 119.950 -0.425 0.000 2.410 139 F HA 0.618 5.145 4.527 -0.000 0.000 0.334 139 F C -0.710 174.737 175.800 -0.589 0.000 1.134 139 F CA -0.548 57.259 58.000 -0.321 0.000 1.227 139 F CB 0.421 39.266 39.000 -0.257 0.000 1.194 139 F HN -0.004 nan 8.300 nan 0.000 0.571 140 F N 4.480 123.863 119.950 -0.945 0.000 2.599 140 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 140 F C -0.721 174.517 175.800 -0.937 0.000 1.076 140 F CA -0.977 56.606 58.000 -0.696 0.000 0.937 140 F CB 1.745 40.550 39.000 -0.326 0.000 1.282 140 F HN 0.148 nan 8.300 nan 0.000 0.460 141 I N 2.315 122.712 120.570 -0.289 0.000 2.418 141 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 141 I C -1.427 174.624 176.117 -0.111 0.000 1.008 141 I CA -0.663 60.541 61.300 -0.161 0.000 1.104 141 I CB 1.699 39.706 38.000 0.011 0.000 1.264 141 I HN 0.542 nan 8.210 nan 0.000 0.438 142 Y N 7.882 128.207 120.300 0.042 0.000 2.434 142 Y HA 0.228 4.778 4.550 -0.000 0.000 0.341 142 Y C -1.280 174.633 175.900 0.022 0.000 0.965 142 Y CA -1.696 56.430 58.100 0.043 0.000 1.205 142 Y CB 1.305 39.800 38.460 0.058 0.000 1.121 142 Y HN 0.468 nan 8.280 nan 0.000 0.507 143 P HA -0.204 nan 4.420 nan 0.000 0.215 143 P C -0.210 177.134 177.300 0.074 0.000 1.153 143 P CA 1.637 64.792 63.100 0.091 0.000 0.853 143 P CB 0.399 32.126 31.700 0.043 0.000 0.788 144 E N -1.398 118.842 120.200 0.066 0.000 2.815 144 E HA 0.165 4.515 4.350 -0.000 0.000 0.211 144 E C 0.925 177.513 176.600 -0.020 0.000 1.004 144 E CA -0.072 56.337 56.400 0.016 0.000 1.173 144 E CB 0.638 30.334 29.700 -0.007 0.000 1.163 144 E HN 0.104 nan 8.360 nan 0.000 0.449 145 Q N -0.778 119.022 119.800 -0.001 0.000 2.599 145 Q HA 0.321 4.661 4.340 -0.000 0.000 0.229 145 Q C 1.273 177.256 176.000 -0.029 0.000 0.800 145 Q CA 1.146 56.903 55.803 -0.076 0.000 0.937 145 Q CB 0.925 29.536 28.738 -0.212 0.000 1.285 145 Q HN 0.304 nan 8.270 nan 0.000 0.600 146 G N 0.575 109.402 108.800 0.045 0.000 2.184 146 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.206 146 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.206 146 G C 0.210 175.154 174.900 0.073 0.000 0.995 146 G CA 0.282 45.412 45.100 0.049 0.000 0.651 146 G HN 0.330 nan 8.290 nan 0.000 0.511 147 I N -2.156 118.476 120.570 0.103 0.000 3.436 147 I HA 0.990 5.160 4.170 -0.000 0.000 0.296 147 I C 0.111 176.372 176.117 0.240 0.000 1.143 147 I CA -1.172 60.201 61.300 0.122 0.000 1.009 147 I CB 2.137 40.118 38.000 -0.030 0.000 1.301 147 I HN 0.731 nan 8.210 nan 0.000 0.503 148 A N 0.759 123.771 122.820 0.318 0.000 2.572 148 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 148 A C -0.527 177.369 177.584 0.520 0.000 1.072 148 A CA -0.153 52.107 52.037 0.372 0.000 0.691 148 A CB 1.593 20.976 19.000 0.639 0.000 1.291 148 A HN 0.984 nan 8.150 nan 0.000 0.404 149 T N -2.207 112.553 114.554 0.343 0.000 2.864 149 T HA 0.805 5.155 4.350 -0.000 0.000 0.289 149 T C -1.140 173.818 174.700 0.431 0.000 1.082 149 T CA -0.743 61.599 62.100 0.403 0.000 1.009 149 T CB 1.520 70.666 68.868 0.463 0.000 1.234 149 T HN 1.371 nan 8.240 nan 0.000 0.526 150 V N 2.298 122.419 119.914 0.345 0.000 2.671 150 V HA 0.464 4.584 4.120 -0.000 0.000 0.292 150 V C -0.148 176.123 176.094 0.295 0.000 1.115 150 V CA -0.949 61.549 62.300 0.329 0.000 0.918 150 V CB 1.040 33.032 31.823 0.282 0.000 1.036 150 V HN 1.099 nan 8.190 nan 0.000 0.445 151 N N 2.492 121.431 118.700 0.398 0.000 2.850 151 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 151 N C -0.051 175.730 175.510 0.452 0.000 1.060 151 N CA 1.572 54.863 53.050 0.402 0.000 0.825 151 N CB -0.209 38.441 38.487 0.272 0.000 1.132 151 N HN 0.942 nan 8.380 nan 0.000 0.564 152 E N 0.457 120.972 120.200 0.525 0.000 2.481 152 E HA 0.309 4.659 4.350 -0.000 0.000 0.301 152 E C -1.412 175.443 176.600 0.426 0.000 0.948 152 E CA -0.417 56.252 56.400 0.448 0.000 0.804 152 E CB 1.309 31.201 29.700 0.321 0.000 1.265 152 E HN 0.265 nan 8.360 nan 0.000 0.406 153 I N 1.417 122.071 120.570 0.140 0.000 2.439 153 I HA 0.734 4.904 4.170 -0.000 0.000 0.283 153 I C -0.019 175.636 176.117 -0.769 0.000 1.023 153 I CA -0.933 60.248 61.300 -0.197 0.000 1.100 153 I CB 1.605 39.301 38.000 -0.507 0.000 1.238 153 I HN 0.433 nan 8.210 nan 0.000 0.445 154 A N 6.028 127.989 122.820 -1.431 0.000 2.252 154 A HA 1.011 5.331 4.320 -0.000 0.000 0.305 154 A C -0.731 176.232 177.584 -1.033 0.000 1.097 154 A CA -0.276 50.795 52.037 -1.611 0.000 0.849 154 A CB 0.784 18.534 19.000 -2.083 0.000 1.142 154 A HN 0.785 nan 8.150 nan 0.000 0.499 155 F N -4.010 115.660 119.950 -0.467 0.000 2.765 155 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 155 F C -3.380 171.891 175.800 -0.881 0.000 1.136 155 F CA -2.546 54.925 58.000 -0.882 0.000 0.952 155 F CB -0.050 38.710 39.000 -0.400 0.000 1.268 155 F HN 0.312 nan 8.300 nan 0.000 0.441 156 P HA 0.444 nan 4.420 nan 0.000 0.274 156 P C -0.649 176.556 177.300 -0.158 0.000 1.264 156 P CA 0.071 62.916 63.100 -0.425 0.000 0.795 156 P CB 0.446 31.909 31.700 -0.396 0.000 1.064 157 A N 0.233 122.993 122.820 -0.101 0.000 2.248 157 A HA 0.357 4.677 4.320 -0.000 0.000 0.316 157 A C -0.055 177.483 177.584 -0.077 0.000 1.101 157 A CA -0.615 51.390 52.037 -0.054 0.000 0.875 157 A CB -0.310 18.679 19.000 -0.019 0.000 1.207 157 A HN 0.651 nan 8.150 nan 0.000 0.504 158 N N 0.498 119.159 118.700 -0.065 0.000 2.726 158 N HA -0.151 4.589 4.740 -0.000 0.000 0.287 158 N C -0.409 175.052 175.510 -0.083 0.000 1.052 158 N CA 1.632 54.644 53.050 -0.064 0.000 0.805 158 N CB -0.872 37.589 38.487 -0.043 0.000 0.944 158 N HN 1.001 nan 8.380 nan 0.000 0.574 159 T N -2.672 111.815 114.554 -0.113 0.000 2.786 159 T HA 0.484 4.834 4.350 -0.000 0.000 0.316 159 T C -3.253 171.351 174.700 -0.160 0.000 1.503 159 T CA -1.270 60.750 62.100 -0.133 0.000 1.019 159 T CB 2.781 71.552 68.868 -0.162 0.000 1.415 159 T HN -0.206 nan 8.240 nan 0.000 0.496 160 P HA 0.484 nan 4.420 nan 0.000 0.286 160 P C -0.882 176.243 177.300 -0.291 0.000 1.269 160 P CA -0.615 62.387 63.100 -0.163 0.000 0.787 160 P CB 0.751 32.415 31.700 -0.059 0.000 0.920 161 V N 4.798 124.521 119.914 -0.318 0.000 2.277 161 V HA 0.203 4.323 4.120 -0.000 0.000 0.269 161 V C -0.444 175.205 176.094 -0.742 0.000 1.036 161 V CA -0.782 61.164 62.300 -0.590 0.000 0.821 161 V CB -0.637 30.740 31.823 -0.743 0.000 1.052 161 V HN 0.391 nan 8.190 nan 0.000 0.462 162 Y N 4.373 124.238 120.300 -0.725 0.000 2.531 162 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 162 Y C 0.023 175.699 175.900 -0.373 0.000 1.024 162 Y CA -1.398 56.490 58.100 -0.354 0.000 1.306 162 Y CB 0.015 38.374 38.460 -0.168 0.000 1.149 162 Y HN 0.487 nan 8.280 nan 0.000 0.527 163 F N 3.363 123.469 119.950 0.260 0.000 2.385 163 F HA 0.397 4.924 4.527 -0.000 0.000 0.360 163 F C 0.426 176.193 175.800 -0.055 0.000 1.122 163 F CA -1.003 56.999 58.000 0.003 0.000 1.090 163 F CB 0.877 39.805 39.000 -0.121 0.000 1.150 163 F HN 0.114 nan 8.300 nan 0.000 0.472 164 K N 4.098 124.531 120.400 0.054 0.000 2.263 164 K HA 0.673 4.993 4.320 -0.000 0.000 0.272 164 K C -0.904 175.741 176.600 0.075 0.000 1.033 164 K CA -0.448 55.829 56.287 -0.017 0.000 0.884 164 K CB 2.162 34.410 32.500 -0.420 0.000 1.107 164 K HN 0.392 nan 8.250 nan 0.000 0.460 165 V N 1.206 121.190 119.914 0.116 0.000 3.040 165 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 165 V C 0.113 176.198 176.094 -0.015 0.000 1.115 165 V CA -0.717 61.601 62.300 0.030 0.000 0.998 165 V CB 2.113 33.862 31.823 -0.123 0.000 1.042 165 V HN 0.941 nan 8.190 nan 0.000 0.433 166 T N 0.430 114.927 114.554 -0.095 0.000 2.663 166 T HA 0.560 4.910 4.350 -0.000 0.000 0.297 166 T C -1.612 172.968 174.700 -0.200 0.000 1.505 166 T CA 0.340 62.335 62.100 -0.175 0.000 1.024 166 T CB 1.454 70.202 68.868 -0.200 0.000 1.865 166 T HN 1.034 nan 8.240 nan 0.000 0.453 167 S N 0.076 115.654 115.700 -0.203 0.000 2.537 167 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 167 S C -0.079 174.397 174.600 -0.207 0.000 1.142 167 S CA -0.443 57.625 58.200 -0.221 0.000 0.870 167 S CB 1.759 64.819 63.200 -0.233 0.000 1.112 167 S HN 0.711 nan 8.310 nan 0.000 0.466 168 N N 2.186 120.789 118.700 -0.162 0.000 2.454 168 N HA 0.138 4.878 4.740 -0.000 0.000 0.177 168 N C 0.872 176.292 175.510 -0.149 0.000 1.049 168 N CA 0.705 53.738 53.050 -0.029 0.000 0.887 168 N CB 0.565 39.112 38.487 0.101 0.000 1.095 168 N HN 0.449 nan 8.380 nan 0.000 0.446 169 S N -0.333 115.232 115.700 -0.226 0.000 4.089 169 S HA 0.380 4.850 4.470 -0.000 0.000 0.191 169 S C 0.246 174.682 174.600 -0.273 0.000 0.964 169 S CA 0.153 58.211 58.200 -0.236 0.000 1.612 169 S CB -0.360 62.691 63.200 -0.247 0.000 0.736 169 S HN 0.048 nan 8.310 nan 0.000 0.773 170 V N 2.571 122.355 119.914 -0.218 0.000 3.036 170 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 170 V C 0.534 176.512 176.094 -0.193 0.000 1.070 170 V CA -0.804 61.378 62.300 -0.196 0.000 1.056 170 V CB 0.527 32.282 31.823 -0.113 0.000 1.084 170 V HN 0.909 nan 8.190 nan 0.000 0.471 171 M N 1.752 121.235 119.600 -0.195 0.000 2.167 171 M HA 0.416 4.896 4.480 -0.000 0.000 0.300 171 M C -0.088 176.258 176.300 0.076 0.000 1.171 171 M CA 0.361 55.616 55.300 -0.075 0.000 1.171 171 M CB 0.242 32.844 32.600 0.002 0.000 1.396 171 M HN 0.912 nan 8.290 nan 0.000 0.466 172 N N -0.905 117.921 118.700 0.210 0.000 3.308 172 N HA 0.285 5.025 4.740 -0.000 0.000 0.276 172 N C -2.065 173.657 175.510 0.354 0.000 1.533 172 N CA -0.485 52.772 53.050 0.344 0.000 0.878 172 N CB 2.376 40.961 38.487 0.163 0.000 1.566 172 N HN 0.779 nan 8.380 nan 0.000 0.546 173 S N 0.444 116.396 115.700 0.420 0.000 2.502 173 S HA 0.572 5.042 4.470 -0.000 0.000 0.304 173 S C -1.373 173.621 174.600 0.656 0.000 1.097 173 S CA -0.540 57.916 58.200 0.426 0.000 1.045 173 S CB 0.292 63.665 63.200 0.289 0.000 1.019 173 S HN 0.367 nan 8.310 nan 0.000 0.481 174 F N 6.670 126.896 119.950 0.459 0.000 2.361 174 F HA 0.739 5.266 4.527 -0.000 0.000 0.364 174 F C -1.347 174.706 175.800 0.421 0.000 1.120 174 F CA -1.026 57.312 58.000 0.562 0.000 1.102 174 F CB 0.528 39.747 39.000 0.365 0.000 1.183 174 F HN 0.559 nan 8.300 nan 0.000 0.476 175 F N 7.517 127.280 119.950 -0.311 0.000 2.588 175 F HA 0.595 5.122 4.527 -0.000 0.000 0.314 175 F C -1.821 173.741 175.800 -0.397 0.000 1.134 175 F CA -1.686 56.127 58.000 -0.312 0.000 0.961 175 F CB 1.469 40.412 39.000 -0.096 0.000 1.239 175 F HN 0.282 nan 8.300 nan 0.000 0.448 176 I N 8.924 128.934 120.570 -0.933 0.000 2.437 176 I HA 0.311 4.480 4.170 -0.000 0.000 0.279 176 I C -2.063 173.354 176.117 -1.166 0.000 1.028 176 I CA -1.850 58.904 61.300 -0.910 0.000 1.142 176 I CB 1.657 39.315 38.000 -0.571 0.000 1.266 176 I HN 0.396 nan 8.210 nan 0.000 0.461 177 P HA -0.193 nan 4.420 nan 0.000 0.208 177 P C 1.268 178.351 177.300 -0.363 0.000 1.180 177 P CA 1.261 63.885 63.100 -0.793 0.000 0.935 177 P CB 0.156 31.601 31.700 -0.426 0.000 0.785 178 R N -0.938 119.417 120.500 -0.241 0.000 2.417 178 R HA -0.020 4.320 4.340 -0.000 0.000 0.220 178 R C 1.433 177.637 176.300 -0.160 0.000 1.128 178 R CA 0.863 56.892 56.100 -0.120 0.000 1.048 178 R CB -1.404 28.897 30.300 0.001 0.000 0.835 178 R HN 0.327 nan 8.270 nan 0.000 0.483 179 L N -2.201 118.878 121.223 -0.240 0.000 3.086 179 L HA 0.289 4.629 4.340 -0.000 0.000 0.274 179 L C 0.710 177.523 176.870 -0.095 0.000 1.184 179 L CA 0.073 54.792 54.840 -0.200 0.000 1.002 179 L CB 0.589 42.475 42.059 -0.289 0.000 1.383 179 L HN 0.226 nan 8.230 nan 0.000 0.582 180 G N 1.984 110.749 108.800 -0.058 0.000 2.395 180 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 180 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 180 G C 0.046 175.082 174.900 0.227 0.000 0.953 180 G CA 0.772 45.975 45.100 0.170 0.000 1.207 180 G HN 0.440 nan 8.290 nan 0.000 0.503 181 S N -0.495 115.360 115.700 0.258 0.000 2.542 181 S HA 0.643 5.113 4.470 -0.000 0.000 0.245 181 S C -0.437 174.447 174.600 0.475 0.000 1.325 181 S CA -0.695 57.642 58.200 0.228 0.000 1.176 181 S CB 2.007 65.220 63.200 0.023 0.000 1.045 181 S HN 0.707 nan 8.310 nan 0.000 0.481 182 Q N 1.886 121.903 119.800 0.362 0.000 2.387 182 Q HA 0.865 5.205 4.340 -0.000 0.000 0.273 182 Q C -1.649 174.451 176.000 0.167 0.000 1.089 182 Q CA -0.974 54.941 55.803 0.187 0.000 0.824 182 Q CB 1.763 30.205 28.738 -0.494 0.000 1.367 182 Q HN 0.698 nan 8.270 nan 0.000 0.443 183 I N 1.295 122.001 120.570 0.227 0.000 2.768 183 I HA 0.224 4.394 4.170 -0.000 0.000 0.298 183 I C -1.622 174.696 176.117 0.334 0.000 1.672 183 I CA -0.571 60.893 61.300 0.272 0.000 0.962 183 I CB 1.341 39.505 38.000 0.272 0.000 1.409 183 I HN 0.722 nan 8.210 nan 0.000 0.549 184 Y N 4.399 124.780 120.300 0.134 0.000 2.314 184 Y HA 0.851 5.401 4.550 -0.000 0.000 0.359 184 Y C -0.115 175.870 175.900 0.142 0.000 1.360 184 Y CA -0.851 57.336 58.100 0.146 0.000 1.697 184 Y CB 0.246 38.773 38.460 0.112 0.000 1.630 184 Y HN 0.817 nan 8.280 nan 0.000 0.583 185 A N 1.893 124.623 122.820 -0.151 0.000 3.044 185 A HA 0.381 4.701 4.320 -0.000 0.000 0.289 185 A C -0.887 176.585 177.584 -0.187 0.000 1.236 185 A CA -0.576 51.277 52.037 -0.306 0.000 0.871 185 A CB -0.634 18.282 19.000 -0.139 0.000 1.424 185 A HN 0.838 nan 8.150 nan 0.000 0.564 186 M N 1.939 121.400 119.600 -0.231 0.000 2.233 186 M HA 0.560 5.040 4.480 -0.000 0.000 0.350 186 M C 0.823 177.057 176.300 -0.110 0.000 1.176 186 M CA 0.177 55.490 55.300 0.021 0.000 1.150 186 M CB 1.012 33.803 32.600 0.318 0.000 1.530 186 M HN 0.865 nan 8.290 nan 0.000 0.459 187 A N 3.139 125.869 122.820 -0.150 0.000 2.520 187 A HA 0.424 4.744 4.320 -0.000 0.000 0.235 187 A C 1.082 178.553 177.584 -0.188 0.000 1.065 187 A CA 0.345 52.231 52.037 -0.251 0.000 0.764 187 A CB -0.717 18.045 19.000 -0.396 0.000 1.002 187 A HN 1.485 nan 8.150 nan 0.000 0.502 188 G N 0.629 109.319 108.800 -0.183 0.000 2.249 188 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.273 188 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.273 188 G C -0.036 174.811 174.900 -0.089 0.000 1.036 188 G CA 0.949 45.986 45.100 -0.105 0.000 0.824 188 G HN 1.880 nan 8.290 nan 0.000 0.504 189 M N -2.387 117.143 119.600 -0.117 0.000 2.562 189 M HA 0.521 5.001 4.480 -0.000 0.000 0.281 189 M C -0.951 175.283 176.300 -0.111 0.000 1.195 189 M CA -1.011 54.239 55.300 -0.082 0.000 0.888 189 M CB 1.565 34.160 32.600 -0.008 0.000 1.731 189 M HN 0.039 nan 8.290 nan 0.000 0.493 190 Q N 2.322 122.095 119.800 -0.046 0.000 2.303 190 Q HA 0.478 4.818 4.340 -0.000 0.000 0.257 190 Q C -0.710 175.287 176.000 -0.005 0.000 0.941 190 Q CA -0.226 55.593 55.803 0.026 0.000 0.931 190 Q CB 1.484 30.298 28.738 0.125 0.000 1.215 190 Q HN 0.773 nan 8.270 nan 0.000 0.437 191 T N 1.843 116.365 114.554 -0.052 0.000 2.799 191 T HA 0.507 4.857 4.350 -0.000 0.000 0.286 191 T C -0.359 174.348 174.700 0.011 0.000 0.973 191 T CA -0.802 61.250 62.100 -0.081 0.000 1.035 191 T CB 1.208 69.937 68.868 -0.232 0.000 0.932 191 T HN 0.591 nan 8.240 nan 0.000 0.469 192 R N 2.822 123.339 120.500 0.029 0.000 2.338 192 R HA 0.796 5.136 4.340 -0.000 0.000 0.317 192 R C -1.186 175.121 176.300 0.013 0.000 0.968 192 R CA -0.808 55.287 56.100 -0.008 0.000 0.849 192 R CB 0.954 31.216 30.300 -0.063 0.000 1.128 192 R HN 0.811 nan 8.270 nan 0.000 0.448 193 L N 2.627 123.876 121.223 0.043 0.000 2.643 193 L HA 0.413 4.753 4.340 -0.000 0.000 0.256 193 L C -1.676 175.452 176.870 0.430 0.000 0.931 193 L CA -0.556 54.392 54.840 0.179 0.000 0.895 193 L CB 1.990 44.201 42.059 0.254 0.000 1.430 193 L HN 0.850 nan 8.230 nan 0.000 0.419 194 H N 3.345 122.589 119.070 0.291 0.000 2.834 194 H HA 0.798 5.354 4.556 -0.000 0.000 0.369 194 H C -1.416 174.102 175.328 0.317 0.000 1.174 194 H CA -0.861 55.315 56.048 0.213 0.000 1.165 194 H CB 2.987 32.734 29.762 -0.025 0.000 1.820 194 H HN 0.537 nan 8.280 nan 0.000 0.558 195 L N 1.866 123.291 121.223 0.336 0.000 2.518 195 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 195 L C -1.866 175.008 176.870 0.005 0.000 0.980 195 L CA -0.847 54.127 54.840 0.223 0.000 0.837 195 L CB 2.218 44.512 42.059 0.391 0.000 1.410 195 L HN 0.506 nan 8.230 nan 0.000 0.410 196 I N 3.264 123.820 120.570 -0.024 0.000 2.439 196 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 196 I C 0.104 176.156 176.117 -0.108 0.000 1.021 196 I CA -0.433 60.820 61.300 -0.078 0.000 1.091 196 I CB 1.443 39.417 38.000 -0.043 0.000 1.242 196 I HN 0.666 nan 8.210 nan 0.000 0.439 197 A N 5.528 128.257 122.820 -0.152 0.000 2.301 197 A HA 0.579 4.899 4.320 -0.000 0.000 0.312 197 A C 0.315 177.855 177.584 -0.074 0.000 1.182 197 A CA -0.480 51.471 52.037 -0.142 0.000 0.826 197 A CB 0.374 19.274 19.000 -0.166 0.000 1.134 197 A HN 0.809 nan 8.150 nan 0.000 0.501 198 N N 0.697 119.372 118.700 -0.042 0.000 2.351 198 N HA 0.143 4.883 4.740 -0.000 0.000 0.254 198 N C -0.900 174.617 175.510 0.012 0.000 1.241 198 N CA 0.028 53.068 53.050 -0.018 0.000 0.883 198 N CB 0.647 39.122 38.487 -0.020 0.000 1.202 198 N HN 0.678 nan 8.380 nan 0.000 0.512 199 E N 1.147 121.373 120.200 0.044 0.000 2.478 199 E HA 0.233 4.583 4.350 -0.000 0.000 0.293 199 E C -2.808 173.871 176.600 0.132 0.000 1.011 199 E CA -1.397 55.047 56.400 0.073 0.000 0.834 199 E CB 1.946 31.692 29.700 0.077 0.000 1.226 199 E HN -0.134 nan 8.360 nan 0.000 0.419 200 P HA 0.350 nan 4.420 nan 0.000 0.293 200 P C -0.207 177.113 177.300 0.033 0.000 1.285 200 P CA 0.940 64.079 63.100 0.063 0.000 0.775 200 P CB 0.202 31.909 31.700 0.011 0.000 1.351 201 G N -2.329 106.426 108.800 -0.075 0.000 2.690 201 G HA2 0.019 3.979 3.960 -0.000 0.000 0.686 201 G HA3 0.019 3.979 3.960 -0.000 0.000 0.686 201 G C -0.307 174.314 174.900 -0.465 0.000 1.277 201 G CA -0.307 44.628 45.100 -0.276 0.000 0.799 201 G HN 0.691 nan 8.290 nan 0.000 0.613 202 T N -0.494 113.756 114.554 -0.507 0.000 2.824 202 T HA 0.831 5.181 4.350 -0.000 0.000 0.277 202 T C -0.073 174.161 174.700 -0.776 0.000 0.975 202 T CA 0.363 62.214 62.100 -0.417 0.000 0.966 202 T CB 0.778 69.515 68.868 -0.219 0.000 1.054 202 T HN 0.921 nan 8.240 nan 0.000 0.533 203 Y N -0.864 119.357 120.300 -0.131 0.000 2.896 203 Y HA 0.555 5.105 4.550 -0.000 0.000 0.317 203 Y C -0.531 175.206 175.900 -0.271 0.000 1.444 203 Y CA -1.092 56.903 58.100 -0.175 0.000 1.084 203 Y CB 1.460 39.826 38.460 -0.156 0.000 1.382 203 Y HN 0.541 nan 8.280 nan 0.000 0.471 204 D N -0.605 119.681 120.400 -0.190 0.000 2.756 204 D HA 0.533 5.173 4.640 -0.000 0.000 0.226 204 D C -1.047 174.822 176.300 -0.718 0.000 1.186 204 D CA -0.523 53.217 54.000 -0.434 0.000 0.845 204 D CB 2.553 43.189 40.800 -0.273 0.000 1.610 204 D HN 0.752 nan 8.370 nan 0.000 0.465 205 G N 0.666 108.764 108.800 -1.170 0.000 2.590 205 G HA2 0.634 4.594 3.960 -0.000 0.000 0.310 205 G HA3 0.634 4.594 3.960 -0.000 0.000 0.310 205 G C -0.022 174.579 174.900 -0.498 0.000 1.347 205 G CA -0.699 43.712 45.100 -1.148 0.000 0.963 205 G HN 0.484 nan 8.290 nan 0.000 0.494 206 I N -0.342 120.093 120.570 -0.225 0.000 3.062 206 I HA 0.699 4.869 4.170 -0.000 0.000 0.318 206 I C 0.509 176.703 176.117 0.129 0.000 1.026 206 I CA -0.835 60.455 61.300 -0.017 0.000 1.096 206 I CB 1.611 39.656 38.000 0.074 0.000 1.348 206 I HN 0.337 nan 8.210 nan 0.000 0.543 207 S N 0.904 116.736 115.700 0.220 0.000 2.393 207 S HA 0.671 5.141 4.470 -0.000 0.000 0.255 207 S C 0.173 174.973 174.600 0.333 0.000 1.210 207 S CA -0.172 58.255 58.200 0.378 0.000 1.013 207 S CB 0.447 63.870 63.200 0.372 0.000 1.055 207 S HN 0.873 nan 8.310 nan 0.000 0.483 208 A N 0.395 123.420 122.820 0.342 0.000 2.346 208 A HA 0.598 4.918 4.320 -0.000 0.000 0.313 208 A C 1.143 178.737 177.584 0.016 0.000 1.140 208 A CA -0.065 52.080 52.037 0.181 0.000 0.826 208 A CB 0.488 19.652 19.000 0.273 0.000 1.332 208 A HN 0.810 nan 8.150 nan 0.000 0.457 209 S N -0.726 114.808 115.700 -0.276 0.000 2.461 209 S HA -0.172 4.298 4.470 -0.000 0.000 0.249 209 S C 0.338 174.765 174.600 -0.288 0.000 1.012 209 S CA 1.252 59.263 58.200 -0.316 0.000 0.982 209 S CB -1.008 61.946 63.200 -0.409 0.000 0.764 209 S HN 0.524 nan 8.310 nan 0.000 0.506 210 Y N 2.059 122.451 120.300 0.154 0.000 2.425 210 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 210 Y C 0.825 176.612 175.900 -0.187 0.000 1.157 210 Y CA -0.785 57.325 58.100 0.016 0.000 1.372 210 Y CB 0.388 38.954 38.460 0.177 0.000 1.253 210 Y HN 0.073 nan 8.280 nan 0.000 0.536 211 S N 1.316 116.809 115.700 -0.345 0.000 2.500 211 S HA 0.895 5.365 4.470 -0.000 0.000 0.301 211 S C -0.203 173.975 174.600 -0.703 0.000 1.092 211 S CA 0.066 58.023 58.200 -0.405 0.000 1.030 211 S CB 0.970 64.099 63.200 -0.118 0.000 1.031 211 S HN 1.127 nan 8.310 nan 0.000 0.483 212 G N 3.258 111.781 108.800 -0.463 0.000 2.356 212 G HA2 0.422 4.382 3.960 -0.000 0.000 0.294 212 G HA3 0.422 4.382 3.960 -0.000 0.000 0.294 212 G C -3.441 171.669 174.900 0.350 0.000 1.423 212 G CA -0.828 44.218 45.100 -0.091 0.000 0.806 212 G HN 0.454 nan 8.290 nan 0.000 0.527 213 P HA 0.223 nan 4.420 nan 0.000 0.235 213 P C 1.024 178.069 177.300 -0.425 0.000 1.080 213 P CA 2.452 65.529 63.100 -0.039 0.000 1.096 213 P CB -0.017 31.638 31.700 -0.076 0.000 1.085 214 G N 1.770 110.413 108.800 -0.261 0.000 2.195 214 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.224 214 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.224 214 G C 0.726 175.617 174.900 -0.016 0.000 0.990 214 G CA -0.464 44.351 45.100 -0.475 0.000 0.639 214 G HN 0.359 nan 8.290 nan 0.000 0.514 215 F N 2.283 122.288 119.950 0.092 0.000 2.546 215 F HA 0.152 4.679 4.527 -0.000 0.000 0.298 215 F C 2.468 178.344 175.800 0.126 0.000 1.120 215 F CA 1.697 59.824 58.000 0.211 0.000 1.456 215 F CB 0.308 39.446 39.000 0.230 0.000 1.088 215 F HN 0.408 nan 8.300 nan 0.000 0.572 216 S N -1.643 114.188 115.700 0.219 0.000 2.575 216 S HA 0.360 4.830 4.470 -0.000 0.000 0.237 216 S C 1.468 176.129 174.600 0.100 0.000 0.975 216 S CA 0.230 58.523 58.200 0.156 0.000 0.960 216 S CB 0.090 63.383 63.200 0.155 0.000 0.822 216 S HN 0.217 nan 8.310 nan 0.000 0.472 217 G N 1.004 109.742 108.800 -0.104 0.000 2.958 217 G HA2 0.280 4.240 3.960 -0.000 0.000 0.225 217 G HA3 0.280 4.240 3.960 -0.000 0.000 0.225 217 G C 0.440 175.064 174.900 -0.461 0.000 1.036 217 G CA -0.419 44.364 45.100 -0.529 0.000 0.880 217 G HN 0.495 nan 8.290 nan 0.000 0.557 218 M N 2.406 121.909 119.600 -0.161 0.000 3.445 218 M HA 0.251 4.731 4.480 -0.000 0.000 0.224 218 M C -0.346 175.946 176.300 -0.012 0.000 1.551 218 M CA 0.737 56.055 55.300 0.031 0.000 1.671 218 M CB -0.198 32.565 32.600 0.273 0.000 1.159 218 M HN -0.132 nan 8.290 nan 0.000 0.547 219 K N 2.402 122.788 120.400 -0.022 0.000 2.270 219 K HA 0.677 4.997 4.320 -0.000 0.000 0.255 219 K C -0.891 175.740 176.600 0.051 0.000 0.936 219 K CA -0.525 55.739 56.287 -0.038 0.000 0.809 219 K CB 2.057 34.542 32.500 -0.025 0.000 1.131 219 K HN 0.301 nan 8.250 nan 0.000 0.427 220 F N -0.363 119.454 119.950 -0.222 0.000 2.664 220 F HA 0.689 5.216 4.527 -0.000 0.000 0.329 220 F C -0.493 175.271 175.800 -0.060 0.000 1.090 220 F CA -1.316 56.630 58.000 -0.090 0.000 0.978 220 F CB 0.726 39.701 39.000 -0.041 0.000 1.378 220 F HN 0.115 nan 8.300 nan 0.000 0.495 221 K N 0.205 120.609 120.400 0.006 0.000 2.416 221 K HA 0.850 5.170 4.320 -0.000 0.000 0.244 221 K C -0.752 175.809 176.600 -0.065 0.000 1.044 221 K CA -0.449 55.764 56.287 -0.124 0.000 0.972 221 K CB 1.463 33.946 32.500 -0.029 0.000 1.286 221 K HN 0.840 nan 8.250 nan 0.000 0.500 222 A N 1.013 123.822 122.820 -0.018 0.000 3.045 222 A HA 0.281 4.601 4.320 -0.000 0.000 0.244 222 A C -0.688 176.845 177.584 -0.086 0.000 0.917 222 A CA -0.503 51.563 52.037 0.048 0.000 1.075 222 A CB -0.270 18.955 19.000 0.375 0.000 1.202 222 A HN 0.467 nan 8.150 nan 0.000 0.486 223 I N 1.356 121.761 120.570 -0.275 0.000 3.417 223 I HA -0.146 4.024 4.170 -0.000 0.000 0.317 223 I C 0.918 176.854 176.117 -0.303 0.000 1.257 223 I CA 0.938 62.071 61.300 -0.278 0.000 1.379 223 I CB -1.271 36.528 38.000 -0.335 0.000 1.419 223 I HN 0.504 nan 8.210 nan 0.000 0.507 224 A N 6.495 129.311 122.820 -0.007 0.000 2.540 224 A HA 0.498 4.818 4.320 -0.000 0.000 0.340 224 A C 0.852 178.444 177.584 0.013 0.000 1.424 224 A CA -0.588 51.514 52.037 0.107 0.000 0.940 224 A CB 0.116 19.375 19.000 0.431 0.000 1.149 224 A HN 0.773 nan 8.150 nan 0.000 0.505 225 T N 0.355 114.879 114.554 -0.050 0.000 2.766 225 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 225 T C -1.455 173.242 174.700 -0.006 0.000 1.024 225 T CA -0.937 61.149 62.100 -0.023 0.000 1.018 225 T CB 0.284 69.152 68.868 -0.001 0.000 1.002 225 T HN 0.224 nan 8.240 nan 0.000 0.532 226 P HA -0.048 nan 4.420 nan 0.000 0.215 226 P C 0.425 177.727 177.300 0.004 0.000 1.163 226 P CA 1.638 64.741 63.100 0.005 0.000 0.894 226 P CB 0.062 31.767 31.700 0.008 0.000 0.791 227 D N -3.451 116.957 120.400 0.013 0.000 2.626 227 D HA 0.111 4.751 4.640 -0.000 0.000 0.278 227 D C 0.276 176.604 176.300 0.046 0.000 1.211 227 D CA -0.798 53.211 54.000 0.015 0.000 0.903 227 D CB 0.877 41.689 40.800 0.021 0.000 1.408 227 D HN -0.250 nan 8.370 nan 0.000 0.454 228 R N -0.094 120.442 120.500 0.060 0.000 2.276 228 R HA 0.102 4.442 4.340 -0.000 0.000 0.203 228 R C 1.863 178.275 176.300 0.187 0.000 1.017 228 R CA 1.209 57.410 56.100 0.168 0.000 1.010 228 R CB -0.291 30.099 30.300 0.151 0.000 0.900 228 R HN 0.502 nan 8.270 nan 0.000 0.469 229 A N 0.732 123.614 122.820 0.104 0.000 1.908 229 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 229 A C 2.200 179.838 177.584 0.090 0.000 1.181 229 A CA 1.765 53.847 52.037 0.076 0.000 0.627 229 A CB -0.599 18.430 19.000 0.047 0.000 0.818 229 A HN 0.452 nan 8.150 nan 0.000 0.445 230 A N -2.238 120.648 122.820 0.109 0.000 2.167 230 A HA 0.227 4.547 4.320 -0.000 0.000 0.214 230 A C 1.770 179.473 177.584 0.198 0.000 1.151 230 A CA 1.013 53.121 52.037 0.119 0.000 0.735 230 A CB -0.531 18.527 19.000 0.096 0.000 0.802 230 A HN 0.587 nan 8.150 nan 0.000 0.467 231 F N 1.231 121.205 119.950 0.039 0.000 2.270 231 F HA 0.014 4.541 4.527 -0.000 0.000 0.295 231 F C 1.284 177.138 175.800 0.089 0.000 1.087 231 F CA 1.296 59.329 58.000 0.055 0.000 1.365 231 F CB -0.308 38.697 39.000 0.009 0.000 1.056 231 F HN 0.256 nan 8.300 nan 0.000 0.506 232 D N -0.093 120.299 120.400 -0.014 0.000 2.218 232 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 232 D C 1.983 178.211 176.300 -0.120 0.000 0.976 232 D CA 1.271 55.187 54.000 -0.141 0.000 0.853 232 D CB -0.164 40.608 40.800 -0.047 0.000 0.939 232 D HN 0.454 nan 8.370 nan 0.000 0.481 233 Q N -1.435 118.352 119.800 -0.021 0.000 2.331 233 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 233 Q C 1.454 177.461 176.000 0.012 0.000 0.944 233 Q CA 0.251 56.051 55.803 -0.007 0.000 0.892 233 Q CB -0.005 28.756 28.738 0.037 0.000 0.983 233 Q HN 0.404 nan 8.270 nan 0.000 0.482 234 W N 0.630 121.848 121.300 -0.137 0.000 2.363 234 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 234 W C 1.610 178.008 176.519 -0.202 0.000 1.212 234 W CA 1.306 58.592 57.345 -0.098 0.000 1.260 234 W CB -0.060 29.386 29.460 -0.022 0.000 1.131 234 W HN -0.132 nan 8.180 nan 0.000 0.530 235 V N 0.900 120.668 119.914 -0.242 0.000 2.379 235 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 235 V C 2.527 178.408 176.094 -0.355 0.000 1.044 235 V CA 1.872 63.941 62.300 -0.385 0.000 1.036 235 V CB -1.840 29.766 31.823 -0.361 0.000 0.664 235 V HN 0.243 nan 8.190 nan 0.000 0.453 236 A N 0.501 123.173 122.820 -0.246 0.000 1.869 236 A HA -0.363 3.957 4.320 -0.000 0.000 0.218 236 A C 2.346 179.792 177.584 -0.230 0.000 1.203 236 A CA 2.724 54.646 52.037 -0.192 0.000 0.638 236 A CB -0.718 18.209 19.000 -0.121 0.000 0.831 236 A HN 0.525 nan 8.150 nan 0.000 0.450 237 K N -0.540 119.711 120.400 -0.247 0.000 2.074 237 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 237 K C 2.133 178.491 176.600 -0.403 0.000 1.048 237 K CA 1.585 57.719 56.287 -0.256 0.000 0.926 237 K CB -0.366 32.012 32.500 -0.203 0.000 0.713 237 K HN 0.421 nan 8.250 nan 0.000 0.444 238 A N 1.636 124.029 122.820 -0.712 0.000 1.873 238 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 238 A C 1.824 179.160 177.584 -0.413 0.000 1.186 238 A CA 1.502 53.001 52.037 -0.898 0.000 0.616 238 A CB -0.378 17.835 19.000 -1.313 0.000 0.823 238 A HN 0.258 nan 8.150 nan 0.000 0.442 239 K N 0.063 120.276 120.400 -0.312 0.000 2.189 239 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 239 K C 2.009 178.531 176.600 -0.131 0.000 1.046 239 K CA 1.905 58.088 56.287 -0.174 0.000 0.928 239 K CB -0.437 31.973 32.500 -0.149 0.000 0.720 239 K HN 0.715 nan 8.250 nan 0.000 0.458 240 Q N 0.907 120.617 119.800 -0.150 0.000 2.123 240 Q HA -0.046 4.294 4.340 -0.000 0.000 0.199 240 Q C 0.640 176.587 176.000 -0.089 0.000 0.966 240 Q CA 0.425 56.167 55.803 -0.102 0.000 0.845 240 Q CB -0.174 28.507 28.738 -0.096 0.000 0.907 240 Q HN 0.336 nan 8.270 nan 0.000 0.439 241 S N 2.622 118.249 115.700 -0.121 0.000 2.953 241 S HA -0.047 4.423 4.470 -0.000 0.000 0.348 241 S C -1.811 172.753 174.600 -0.060 0.000 1.215 241 S CA -0.613 57.533 58.200 -0.090 0.000 1.019 241 S CB 0.255 63.393 63.200 -0.104 0.000 0.726 241 S HN 0.143 nan 8.310 nan 0.000 0.503 242 P HA 0.087 nan 4.420 nan 0.000 0.258 242 P C -0.629 176.658 177.300 -0.022 0.000 1.403 242 P CA -0.025 63.057 63.100 -0.030 0.000 0.826 242 P CB -0.658 31.025 31.700 -0.028 0.000 1.414 243 N N -0.289 118.387 118.700 -0.039 0.000 2.264 243 N HA 0.322 5.062 4.740 -0.000 0.000 0.288 243 N C -1.033 174.611 175.510 0.224 0.000 1.094 243 N CA -0.484 52.568 53.050 0.004 0.000 0.817 243 N CB 1.847 40.187 38.487 -0.246 0.000 1.604 243 N HN -0.176 nan 8.380 nan 0.000 0.473 244 T N -2.185 112.633 114.554 0.440 0.000 2.906 244 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 244 T C -0.534 174.371 174.700 0.341 0.000 1.061 244 T CA -0.781 61.611 62.100 0.488 0.000 1.000 244 T CB 1.338 70.333 68.868 0.211 0.000 1.103 244 T HN 0.384 nan 8.240 nan 0.000 0.486 245 M N 3.013 122.635 119.600 0.037 0.000 2.901 245 M HA 0.482 4.962 4.480 -0.000 0.000 0.294 245 M C 0.576 176.871 176.300 -0.008 0.000 1.255 245 M CA -0.461 54.694 55.300 -0.242 0.000 1.274 245 M CB -0.440 31.890 32.600 -0.449 0.000 1.173 245 M HN 0.729 nan 8.290 nan 0.000 0.525 246 S N 0.894 116.607 115.700 0.023 0.000 2.486 246 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 246 S C 0.045 174.663 174.600 0.029 0.000 1.011 246 S CA 0.315 58.539 58.200 0.041 0.000 0.921 246 S CB -0.181 63.046 63.200 0.045 0.000 0.785 246 S HN 0.790 nan 8.310 nan 0.000 0.517 247 D N -1.322 119.092 120.400 0.023 0.000 2.610 247 D HA 0.379 5.019 4.640 -0.000 0.000 0.271 247 D C 0.526 176.849 176.300 0.038 0.000 1.174 247 D CA -0.772 53.237 54.000 0.016 0.000 0.949 247 D CB 0.213 41.016 40.800 0.004 0.000 1.430 247 D HN -0.305 nan 8.370 nan 0.000 0.467 248 M N 0.101 119.696 119.600 -0.008 0.000 2.319 248 M HA 0.099 4.579 4.480 -0.000 0.000 0.265 248 M C 1.846 178.163 176.300 0.029 0.000 1.068 248 M CA 1.200 56.486 55.300 -0.023 0.000 1.118 248 M CB -1.235 31.290 32.600 -0.124 0.000 1.395 248 M HN 0.730 nan 8.290 nan 0.000 0.435 249 A N -0.147 122.676 122.820 0.005 0.000 1.897 249 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 249 A C 2.347 179.937 177.584 0.010 0.000 1.181 249 A CA 1.741 53.779 52.037 0.001 0.000 0.620 249 A CB -0.692 18.304 19.000 -0.007 0.000 0.821 249 A HN 0.440 nan 8.150 nan 0.000 0.443 250 A N -1.553 121.274 122.820 0.012 0.000 1.970 250 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 250 A C 1.955 179.499 177.584 -0.067 0.000 1.170 250 A CA 1.228 53.257 52.037 -0.015 0.000 0.645 250 A CB -0.625 18.368 19.000 -0.012 0.000 0.816 250 A HN 0.567 nan 8.150 nan 0.000 0.447 251 F N 1.324 121.160 119.950 -0.190 0.000 2.134 251 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 251 F C 2.034 177.696 175.800 -0.230 0.000 1.097 251 F CA 2.026 59.864 58.000 -0.269 0.000 1.264 251 F CB 0.052 38.917 39.000 -0.225 0.000 1.001 251 F HN 0.216 nan 8.300 nan 0.000 0.479 252 E N 0.310 120.583 120.200 0.122 0.000 2.338 252 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 252 E C 2.006 178.562 176.600 -0.074 0.000 1.007 252 E CA 0.605 57.029 56.400 0.039 0.000 0.849 252 E CB -0.400 29.321 29.700 0.035 0.000 0.774 252 E HN 0.492 nan 8.360 nan 0.000 0.506 253 K N 0.515 120.859 120.400 -0.094 0.000 2.062 253 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 253 K C 1.869 178.397 176.600 -0.120 0.000 1.051 253 K CA 0.373 56.613 56.287 -0.079 0.000 0.941 253 K CB 0.062 32.537 32.500 -0.041 0.000 0.719 253 K HN 0.070 nan 8.250 nan 0.000 0.440 254 L N 0.399 121.477 121.223 -0.241 0.000 2.478 254 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 254 L C 1.356 178.044 176.870 -0.304 0.000 1.140 254 L CA 1.317 56.002 54.840 -0.260 0.000 0.842 254 L CB -0.473 41.316 42.059 -0.451 0.000 0.953 254 L HN 0.106 nan 8.230 nan 0.000 0.452 255 A N -0.544 122.075 122.820 -0.336 0.000 2.387 255 A HA 0.526 4.846 4.320 -0.000 0.000 0.234 255 A C 1.130 178.612 177.584 -0.170 0.000 1.253 255 A CA 0.264 52.136 52.037 -0.275 0.000 0.894 255 A CB -0.345 18.493 19.000 -0.269 0.000 0.963 255 A HN 0.377 nan 8.150 nan 0.000 0.508 256 A N 0.877 123.625 122.820 -0.118 0.000 2.386 256 A HA 0.533 4.853 4.320 -0.000 0.000 0.248 256 A C -2.346 175.208 177.584 -0.050 0.000 1.082 256 A CA -1.237 50.759 52.037 -0.068 0.000 0.789 256 A CB -0.532 18.450 19.000 -0.031 0.000 1.025 256 A HN 0.180 nan 8.150 nan 0.000 0.490 257 P HA 0.029 nan 4.420 nan 0.000 0.251 257 P C -0.701 176.720 177.300 0.201 0.000 1.154 257 P CA 1.221 64.357 63.100 0.060 0.000 0.805 257 P CB -0.082 31.684 31.700 0.111 0.000 0.759 258 S N 1.785 117.671 115.700 0.309 0.000 2.545 258 S HA 0.257 4.727 4.470 -0.000 0.000 0.259 258 S C -0.518 174.399 174.600 0.528 0.000 1.092 258 S CA -1.086 57.319 58.200 0.342 0.000 1.054 258 S CB 0.550 63.859 63.200 0.182 0.000 1.146 258 S HN 0.219 nan 8.310 nan 0.000 0.447 259 E N 1.360 121.875 120.200 0.525 0.000 2.392 259 E HA 0.268 4.618 4.350 -0.000 0.000 0.256 259 E C -0.882 175.949 176.600 0.384 0.000 1.145 259 E CA -0.919 55.720 56.400 0.398 0.000 0.929 259 E CB 0.163 29.857 29.700 -0.010 0.000 0.998 259 E HN 0.687 nan 8.360 nan 0.000 0.442 260 Y N 0.146 120.549 120.300 0.172 0.000 2.929 260 Y HA -0.251 4.299 4.550 -0.000 0.000 0.184 260 Y C -0.464 175.516 175.900 0.133 0.000 1.541 260 Y CA 0.031 58.212 58.100 0.136 0.000 0.948 260 Y CB -1.603 36.900 38.460 0.072 0.000 1.494 260 Y HN 0.397 nan 8.280 nan 0.000 0.342 261 N N 3.039 121.884 118.700 0.242 0.000 2.472 261 N HA 0.202 4.942 4.740 -0.000 0.000 0.277 261 N C -0.189 175.422 175.510 0.168 0.000 1.081 261 N CA -0.678 52.485 53.050 0.189 0.000 0.973 261 N CB 0.679 39.264 38.487 0.164 0.000 1.105 261 N HN 0.425 nan 8.380 nan 0.000 0.470 262 Q N 0.410 120.288 119.800 0.129 0.000 2.395 262 Q HA 0.091 4.431 4.340 -0.000 0.000 0.271 262 Q C -0.171 175.872 176.000 0.072 0.000 1.026 262 Q CA -0.177 55.683 55.803 0.096 0.000 0.900 262 Q CB 0.824 29.600 28.738 0.063 0.000 1.266 262 Q HN 0.392 nan 8.270 nan 0.000 0.430 263 V N 2.946 122.892 119.914 0.053 0.000 2.519 263 V HA -0.121 3.998 4.120 -0.000 0.000 0.258 263 V C 0.648 176.677 176.094 -0.108 0.000 0.989 263 V CA 0.840 63.138 62.300 -0.005 0.000 1.170 263 V CB -1.073 30.746 31.823 -0.007 0.000 1.066 263 V HN 0.689 nan 8.190 nan 0.000 0.469 264 E N 3.000 123.150 120.200 -0.083 0.000 2.790 264 E HA 0.582 4.932 4.350 -0.000 0.000 0.256 264 E C -1.129 175.350 176.600 -0.201 0.000 1.246 264 E CA -0.638 55.696 56.400 -0.109 0.000 1.041 264 E CB 1.217 30.896 29.700 -0.035 0.000 1.272 264 E HN 0.472 nan 8.360 nan 0.000 0.603 265 Y N -1.496 118.723 120.300 -0.135 0.000 2.853 265 Y HA 0.507 5.057 4.550 -0.000 0.000 0.326 265 Y C -1.394 174.283 175.900 -0.372 0.000 1.384 265 Y CA -0.881 57.160 58.100 -0.098 0.000 1.077 265 Y CB 1.452 39.830 38.460 -0.136 0.000 1.395 265 Y HN 0.465 nan 8.280 nan 0.000 0.451 266 F N -0.492 119.624 119.950 0.278 0.000 2.639 266 F HA 0.256 4.783 4.527 -0.000 0.000 0.320 266 F C 0.093 175.929 175.800 0.059 0.000 1.128 266 F CA -0.976 57.121 58.000 0.161 0.000 1.037 266 F CB 2.153 41.293 39.000 0.233 0.000 1.288 266 F HN 0.313 nan 8.300 nan 0.000 0.463 267 S N 0.704 116.511 115.700 0.179 0.000 2.660 267 S HA 0.327 4.797 4.470 -0.000 0.000 0.227 267 S C -0.141 174.519 174.600 0.100 0.000 0.948 267 S CA -0.152 58.087 58.200 0.066 0.000 0.948 267 S CB -0.484 62.719 63.200 0.005 0.000 0.779 267 S HN 0.631 nan 8.310 nan 0.000 0.487 268 N N 0.179 118.985 118.700 0.178 0.000 2.846 268 N HA 0.343 5.083 4.740 -0.000 0.000 0.248 268 N C -1.813 173.793 175.510 0.161 0.000 1.097 268 N CA -0.511 52.621 53.050 0.138 0.000 1.013 268 N CB 1.719 40.272 38.487 0.109 0.000 1.686 268 N HN 0.244 nan 8.380 nan 0.000 0.520 269 V N 0.609 120.603 119.914 0.134 0.000 2.524 269 V HA 0.560 4.680 4.120 -0.000 0.000 0.297 269 V C 0.230 176.392 176.094 0.113 0.000 1.035 269 V CA -1.096 61.291 62.300 0.146 0.000 0.867 269 V CB 1.355 33.290 31.823 0.186 0.000 1.004 269 V HN 0.847 nan 8.190 nan 0.000 0.426 270 K N 5.264 125.722 120.400 0.097 0.000 2.513 270 K HA -0.042 4.277 4.320 -0.000 0.000 0.275 270 K C -1.335 175.308 176.600 0.071 0.000 1.025 270 K CA 0.039 56.367 56.287 0.068 0.000 1.125 270 K CB 0.776 33.306 32.500 0.050 0.000 0.843 270 K HN 0.558 nan 8.250 nan 0.000 0.486 271 P HA -0.187 nan 4.420 nan 0.000 0.219 271 P C -0.650 176.686 177.300 0.060 0.000 1.153 271 P CA 1.609 64.740 63.100 0.051 0.000 0.865 271 P CB 0.183 31.903 31.700 0.034 0.000 0.788 272 D N -2.810 117.624 120.400 0.056 0.000 2.772 272 D HA 0.128 4.768 4.640 -0.000 0.000 0.326 272 D C 0.647 176.985 176.300 0.064 0.000 1.207 272 D CA -0.375 53.666 54.000 0.069 0.000 0.777 272 D CB -0.180 40.647 40.800 0.046 0.000 1.169 272 D HN -0.172 nan 8.370 nan 0.000 0.506 273 L N 0.480 121.764 121.223 0.102 0.000 2.056 273 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 273 L C 1.694 178.619 176.870 0.091 0.000 1.078 273 L CA 1.515 56.402 54.840 0.079 0.000 0.749 273 L CB -0.463 41.722 42.059 0.209 0.000 0.901 273 L HN 0.250 nan 8.230 nan 0.000 0.433 274 F N 0.703 120.660 119.950 0.012 0.000 2.015 274 F HA -0.332 4.195 4.527 -0.000 0.000 0.297 274 F C 2.444 178.220 175.800 -0.040 0.000 1.141 274 F CA 2.016 60.017 58.000 0.002 0.000 1.192 274 F CB -1.075 37.936 39.000 0.018 0.000 0.957 274 F HN 0.153 nan 8.300 nan 0.000 0.491 275 A N -0.525 122.336 122.820 0.070 0.000 2.032 275 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 275 A C 1.908 179.412 177.584 -0.132 0.000 1.165 275 A CA 2.094 54.089 52.037 -0.071 0.000 0.645 275 A CB -1.211 17.799 19.000 0.016 0.000 0.807 275 A HN 0.535 nan 8.150 nan 0.000 0.453 276 D N -0.574 119.750 120.400 -0.126 0.000 2.149 276 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 276 D C 1.973 178.102 176.300 -0.286 0.000 0.990 276 D CA 1.466 55.343 54.000 -0.204 0.000 0.839 276 D CB -0.060 40.593 40.800 -0.244 0.000 0.948 276 D HN 0.290 nan 8.370 nan 0.000 0.460 277 V N 0.423 120.151 119.914 -0.310 0.000 2.239 277 V HA -0.168 3.952 4.120 -0.000 0.000 0.242 277 V C 2.490 178.483 176.094 -0.168 0.000 1.038 277 V CA 0.999 63.133 62.300 -0.276 0.000 1.002 277 V CB -0.634 31.054 31.823 -0.224 0.000 0.641 277 V HN 0.174 nan 8.190 nan 0.000 0.449 278 I N 0.771 121.203 120.570 -0.230 0.000 2.091 278 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 278 I C 2.635 178.697 176.117 -0.093 0.000 1.046 278 I CA 2.041 63.241 61.300 -0.167 0.000 1.306 278 I CB -0.781 37.068 38.000 -0.250 0.000 1.018 278 I HN 0.407 nan 8.210 nan 0.000 0.404 279 N N 1.642 120.267 118.700 -0.125 0.000 2.027 279 N HA -0.272 4.468 4.740 -0.000 0.000 0.200 279 N C 1.749 177.192 175.510 -0.111 0.000 1.042 279 N CA 2.408 55.397 53.050 -0.103 0.000 0.871 279 N CB -0.597 37.823 38.487 -0.111 0.000 1.063 279 N HN 0.538 nan 8.380 nan 0.000 0.438 280 K N 0.008 120.303 120.400 -0.175 0.000 2.113 280 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 280 K C 1.030 177.464 176.600 -0.277 0.000 1.047 280 K CA 1.414 57.542 56.287 -0.265 0.000 0.928 280 K CB -0.522 31.744 32.500 -0.391 0.000 0.716 280 K HN 0.161 nan 8.250 nan 0.000 0.446 281 F N 0.549 120.425 119.950 -0.124 0.000 2.986 281 F HA 0.275 4.802 4.527 -0.000 0.000 0.297 281 F C 0.792 176.536 175.800 -0.094 0.000 1.210 281 F CA -0.644 57.293 58.000 -0.105 0.000 1.346 281 F CB 0.630 39.560 39.000 -0.116 0.000 1.007 281 F HN 0.013 nan 8.300 nan 0.000 0.512 282 M N -0.699 118.940 119.600 0.065 0.000 2.004 282 M HA 0.336 4.816 4.480 -0.000 0.000 0.397 282 M C 0.054 176.353 176.300 -0.001 0.000 0.818 282 M CA 0.414 55.728 55.300 0.024 0.000 1.150 282 M CB 0.161 32.756 32.600 -0.008 0.000 2.281 282 M HN 0.034 nan 8.290 nan 0.000 0.777 283 A N 0.000 122.807 122.820 -0.022 0.000 2.254 283 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 283 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 283 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486