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 3abl_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.307 175.328 -0.035 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 3 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 4 Q N 2.291 121.801 119.800 -0.482 0.000 2.306 4 Q HA 0.394 4.734 4.340 -0.000 0.000 0.241 4 Q C -0.140 175.635 176.000 -0.375 0.000 0.948 4 Q CA -0.305 55.250 55.803 -0.412 0.000 0.886 4 Q CB 1.520 29.834 28.738 -0.707 0.000 1.227 4 Q HN 0.595 nan 8.270 nan 0.000 0.457 5 T N -1.868 112.551 114.554 -0.225 0.000 3.331 5 T HA 0.221 4.571 4.350 -0.000 0.000 0.282 5 T C -0.507 174.160 174.700 -0.056 0.000 1.010 5 T CA -0.406 61.628 62.100 -0.109 0.000 0.928 5 T CB -0.567 68.309 68.868 0.013 0.000 1.154 5 T HN 0.807 nan 8.240 nan 0.000 0.516 6 H N -0.948 118.141 119.070 0.031 0.000 2.713 6 H HA 0.852 5.408 4.556 -0.000 0.000 0.340 6 H C 0.808 176.115 175.328 -0.035 0.000 1.271 6 H CA -0.996 55.078 56.048 0.043 0.000 1.306 6 H CB 1.028 30.899 29.762 0.181 0.000 1.839 6 H HN 0.016 nan 8.280 nan 0.000 0.627 7 A N -0.060 122.780 122.820 0.032 0.000 2.423 7 A HA 0.211 4.531 4.320 -0.000 0.000 0.246 7 A C -0.678 176.844 177.584 -0.104 0.000 1.278 7 A CA -0.387 51.575 52.037 -0.126 0.000 0.903 7 A CB -0.873 17.972 19.000 -0.258 0.000 0.997 7 A HN 0.504 nan 8.150 nan 0.000 0.510 8 Y N -0.697 119.874 120.300 0.453 0.000 2.326 8 Y HA 0.339 4.889 4.550 -0.000 0.000 0.324 8 Y C 0.787 176.889 175.900 0.336 0.000 1.291 8 Y CA -0.487 57.771 58.100 0.264 0.000 1.348 8 Y CB 0.418 38.897 38.460 0.032 0.000 1.294 8 Y HN 0.338 nan 8.280 nan 0.000 0.525 9 H N 3.409 122.658 119.070 0.299 0.000 2.594 9 H HA 0.305 4.861 4.556 -0.000 0.000 0.304 9 H C -0.968 174.418 175.328 0.097 0.000 1.068 9 H CA -0.986 55.165 56.048 0.172 0.000 1.308 9 H CB 0.525 30.367 29.762 0.134 0.000 1.409 9 H HN 0.433 nan 8.280 nan 0.000 0.460 10 M N 6.007 125.685 119.600 0.130 0.000 2.108 10 M HA 0.155 4.635 4.480 -0.000 0.000 0.354 10 M C -0.464 175.652 176.300 -0.306 0.000 1.229 10 M CA -0.677 54.581 55.300 -0.069 0.000 1.081 10 M CB 1.181 33.807 32.600 0.043 0.000 1.606 10 M HN 0.282 nan 8.290 nan 0.000 0.467 11 V N 4.235 123.904 119.914 -0.408 0.000 2.539 11 V HA 0.264 4.384 4.120 -0.000 0.000 0.292 11 V C 0.572 176.524 176.094 -0.237 0.000 1.045 11 V CA -0.903 61.108 62.300 -0.481 0.000 0.945 11 V CB 1.454 33.014 31.823 -0.439 0.000 0.993 11 V HN 0.799 nan 8.190 nan 0.000 0.464 12 N N 3.921 122.519 118.700 -0.171 0.000 2.492 12 N HA 0.213 4.953 4.740 -0.000 0.000 0.260 12 N C -2.524 172.885 175.510 -0.169 0.000 1.215 12 N CA -1.042 51.934 53.050 -0.123 0.000 0.923 12 N CB 0.303 38.741 38.487 -0.082 0.000 1.092 12 N HN 0.494 nan 8.380 nan 0.000 0.448 13 P HA -0.069 nan 4.420 nan 0.000 0.261 13 P C -0.903 176.235 177.300 -0.269 0.000 1.173 13 P CA 0.499 63.484 63.100 -0.191 0.000 0.760 13 P CB 0.575 32.184 31.700 -0.152 0.000 0.783 14 S N 2.911 118.401 115.700 -0.349 0.000 2.536 14 S HA 0.574 5.044 4.470 -0.000 0.000 0.287 14 S C -1.933 172.296 174.600 -0.619 0.000 1.101 14 S CA -1.384 56.492 58.200 -0.540 0.000 0.950 14 S CB 1.218 64.070 63.200 -0.580 0.000 1.056 14 S HN 0.257 nan 8.310 nan 0.000 0.481 15 P HA 0.181 nan 4.420 nan 0.000 0.245 15 P C 0.759 177.755 177.300 -0.507 0.000 1.203 15 P CA 0.211 62.886 63.100 -0.708 0.000 0.792 15 P CB -0.045 31.157 31.700 -0.830 0.000 0.997 16 W N 1.033 122.177 121.300 -0.261 0.000 2.363 16 W HA -0.041 4.619 4.660 -0.000 0.000 0.296 16 W C -0.605 175.830 176.519 -0.141 0.000 1.212 16 W CA 0.085 57.299 57.345 -0.217 0.000 1.260 16 W CB -2.299 26.972 29.460 -0.314 0.000 1.131 16 W HN 0.131 nan 8.180 nan 0.000 0.530 17 P HA -0.246 nan 4.420 nan 0.000 0.214 17 P C 1.789 179.146 177.300 0.096 0.000 1.163 17 P CA 1.468 64.604 63.100 0.060 0.000 0.889 17 P CB -0.272 31.375 31.700 -0.090 0.000 0.790 18 L N -0.444 120.782 121.223 0.005 0.000 2.046 18 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 18 L C 2.248 179.162 176.870 0.072 0.000 1.077 18 L CA 2.617 57.468 54.840 0.020 0.000 0.747 18 L CB -1.823 40.216 42.059 -0.032 0.000 0.896 18 L HN 0.070 nan 8.230 nan 0.000 0.432 19 T N -3.750 110.877 114.554 0.121 0.000 2.788 19 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 19 T C 1.937 176.729 174.700 0.153 0.000 1.044 19 T CA 0.963 63.163 62.100 0.167 0.000 1.139 19 T CB -1.316 67.729 68.868 0.295 0.000 0.867 19 T HN 0.397 nan 8.240 nan 0.000 0.454 20 G N 1.005 109.923 108.800 0.196 0.000 2.403 20 G HA2 0.176 4.136 3.960 -0.000 0.000 0.216 20 G HA3 0.176 4.136 3.960 -0.000 0.000 0.216 20 G C 1.916 176.876 174.900 0.100 0.000 1.154 20 G CA 0.705 45.895 45.100 0.151 0.000 0.784 20 G HN 0.729 nan 8.290 nan 0.000 0.538 21 A N 0.825 123.709 122.820 0.106 0.000 1.865 21 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 21 A C 2.428 180.047 177.584 0.058 0.000 1.191 21 A CA 1.337 53.419 52.037 0.074 0.000 0.623 21 A CB -0.510 18.529 19.000 0.065 0.000 0.826 21 A HN 0.337 nan 8.150 nan 0.000 0.444 22 L N 0.169 121.426 121.223 0.057 0.000 2.046 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 22 L C 3.019 179.914 176.870 0.043 0.000 1.077 22 L CA 1.598 56.465 54.840 0.045 0.000 0.747 22 L CB -0.529 41.556 42.059 0.045 0.000 0.896 22 L HN 0.635 nan 8.230 nan 0.000 0.432 23 S N 0.249 115.977 115.700 0.048 0.000 2.419 23 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 23 S C 2.080 176.699 174.600 0.030 0.000 1.016 23 S CA 1.016 59.237 58.200 0.035 0.000 0.974 23 S CB -0.165 63.055 63.200 0.034 0.000 0.786 23 S HN 0.368 nan 8.310 nan 0.000 0.492 24 A N 1.593 124.435 122.820 0.038 0.000 1.897 24 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 24 A C 2.210 179.820 177.584 0.043 0.000 1.181 24 A CA 1.385 53.447 52.037 0.040 0.000 0.620 24 A CB -0.904 18.123 19.000 0.045 0.000 0.821 24 A HN 0.611 nan 8.150 nan 0.000 0.443 25 L N 0.043 121.291 121.223 0.042 0.000 2.046 25 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 25 L C 2.201 179.093 176.870 0.037 0.000 1.077 25 L CA 1.748 56.612 54.840 0.041 0.000 0.747 25 L CB -0.534 41.546 42.059 0.035 0.000 0.896 25 L HN 0.394 nan 8.230 nan 0.000 0.432 26 L N -1.454 119.787 121.223 0.029 0.000 2.083 26 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 26 L C 2.577 179.457 176.870 0.017 0.000 1.083 26 L CA 1.572 56.424 54.840 0.021 0.000 0.752 26 L CB -0.501 41.567 42.059 0.014 0.000 0.899 26 L HN 0.350 nan 8.230 nan 0.000 0.433 27 M N -0.644 118.967 119.600 0.018 0.000 2.200 27 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 27 M C 2.427 178.743 176.300 0.027 0.000 1.066 27 M CA 2.114 57.420 55.300 0.010 0.000 1.127 27 M CB -0.453 32.157 32.600 0.017 0.000 1.379 27 M HN 0.436 nan 8.290 nan 0.000 0.420 28 T N -2.967 111.617 114.554 0.050 0.000 2.809 28 T HA -0.007 4.343 4.350 -0.000 0.000 0.260 28 T C 1.967 176.717 174.700 0.084 0.000 1.039 28 T CA 1.375 63.520 62.100 0.074 0.000 1.141 28 T CB -0.513 68.407 68.868 0.088 0.000 0.869 28 T HN 0.166 nan 8.240 nan 0.000 0.437 29 S N 1.422 117.166 115.700 0.074 0.000 2.372 29 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 29 S C 2.344 176.994 174.600 0.084 0.000 1.044 29 S CA 1.658 59.905 58.200 0.077 0.000 1.050 29 S CB -1.232 61.997 63.200 0.047 0.000 0.901 29 S HN 0.790 nan 8.310 nan 0.000 0.447 30 G N 0.869 109.699 108.800 0.050 0.000 2.418 30 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 30 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 30 G C 1.365 176.293 174.900 0.048 0.000 1.158 30 G CA 0.704 45.826 45.100 0.037 0.000 0.771 30 G HN 0.483 nan 8.290 nan 0.000 0.545 31 L N 0.517 121.738 121.223 -0.003 0.000 2.156 31 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 31 L C 3.185 179.972 176.870 -0.139 0.000 1.095 31 L CA 1.316 56.065 54.840 -0.152 0.000 0.770 31 L CB -0.600 41.333 42.059 -0.211 0.000 0.914 31 L HN 0.203 nan 8.230 nan 0.000 0.439 32 T N -0.474 114.159 114.554 0.130 0.000 2.684 32 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 32 T C 1.829 176.815 174.700 0.477 0.000 1.036 32 T CA 1.534 63.852 62.100 0.363 0.000 1.148 32 T CB -0.190 68.885 68.868 0.345 0.000 0.863 32 T HN 0.097 nan 8.240 nan 0.000 0.436 33 M N -0.246 119.587 119.600 0.389 0.000 2.175 33 M HA 0.082 4.562 4.480 -0.000 0.000 0.264 33 M C 1.785 178.341 176.300 0.427 0.000 1.063 33 M CA 0.953 56.536 55.300 0.472 0.000 1.119 33 M CB -0.686 32.068 32.600 0.256 0.000 1.377 33 M HN 0.440 nan 8.290 nan 0.000 0.415 34 W N -0.134 121.209 121.300 0.071 0.000 2.355 34 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 34 W C 1.740 178.308 176.519 0.082 0.000 1.206 34 W CA 1.554 58.907 57.345 0.013 0.000 1.284 34 W CB -0.826 28.548 29.460 -0.144 0.000 1.145 34 W HN 0.193 nan 8.180 nan 0.000 0.502 35 F N -1.117 118.787 119.950 -0.077 0.000 2.234 35 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 35 F C 2.431 177.877 175.800 -0.589 0.000 1.087 35 F CA 1.688 59.403 58.000 -0.476 0.000 1.340 35 F CB -1.164 37.558 39.000 -0.464 0.000 1.031 35 F HN 0.068 nan 8.300 nan 0.000 0.500 36 H N -3.853 115.228 119.070 0.019 0.000 2.986 36 H HA 0.206 4.762 4.556 -0.000 0.000 0.267 36 H C 0.324 175.203 175.328 -0.748 0.000 1.072 36 H CA 0.342 56.155 56.048 -0.392 0.000 1.202 36 H CB 0.465 29.866 29.762 -0.603 0.000 1.535 36 H HN 0.169 nan 8.280 nan 0.000 0.522 37 F N -0.001 120.055 119.950 0.176 0.000 2.837 37 F HA 0.168 4.695 4.527 -0.000 0.000 0.328 37 F C 0.673 176.543 175.800 0.116 0.000 1.173 37 F CA -0.657 57.422 58.000 0.133 0.000 1.160 37 F CB 0.137 39.215 39.000 0.129 0.000 1.115 37 F HN -0.148 nan 8.300 nan 0.000 0.512 38 N N 1.493 120.296 118.700 0.172 0.000 2.716 38 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 38 N C -0.557 175.090 175.510 0.228 0.000 1.033 38 N CA 0.961 54.109 53.050 0.163 0.000 0.727 38 N CB -0.664 37.882 38.487 0.099 0.000 0.950 38 N HN 0.276 nan 8.380 nan 0.000 0.541 39 S N -0.516 115.362 115.700 0.297 0.000 2.548 39 S HA 0.585 5.055 4.470 -0.000 0.000 0.276 39 S C 0.439 175.177 174.600 0.231 0.000 1.129 39 S CA -0.701 57.640 58.200 0.236 0.000 0.931 39 S CB 1.184 64.493 63.200 0.180 0.000 1.068 39 S HN 0.269 nan 8.310 nan 0.000 0.480 40 M N 2.940 122.602 119.600 0.104 0.000 2.333 40 M HA 0.113 4.593 4.480 -0.000 0.000 0.257 40 M C 1.281 177.545 176.300 -0.060 0.000 1.078 40 M CA 0.111 55.376 55.300 -0.058 0.000 1.005 40 M CB 0.059 32.553 32.600 -0.177 0.000 1.444 40 M HN 0.742 nan 8.290 nan 0.000 0.496 41 T N 1.120 115.672 114.554 -0.003 0.000 2.622 41 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 41 T C 1.682 176.374 174.700 -0.015 0.000 1.047 41 T CA 1.260 63.356 62.100 -0.008 0.000 1.159 41 T CB -0.208 68.668 68.868 0.013 0.000 0.863 41 T HN 0.346 nan 8.240 nan 0.000 0.422 42 L N 0.283 121.507 121.223 0.002 0.000 2.012 42 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 42 L C 2.503 179.360 176.870 -0.022 0.000 1.073 42 L CA 0.950 55.790 54.840 -0.001 0.000 0.748 42 L CB -0.495 41.575 42.059 0.019 0.000 0.891 42 L HN 0.226 nan 8.230 nan 0.000 0.431 43 L N -0.605 120.591 121.223 -0.046 0.000 2.013 43 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 43 L C 2.488 179.299 176.870 -0.098 0.000 1.073 43 L CA 1.967 56.752 54.840 -0.092 0.000 0.753 43 L CB -0.488 41.459 42.059 -0.188 0.000 0.890 43 L HN 0.204 nan 8.230 nan 0.000 0.432 44 M N -1.208 118.331 119.600 -0.102 0.000 2.213 44 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 44 M C 2.385 178.653 176.300 -0.054 0.000 1.062 44 M CA 1.584 56.832 55.300 -0.087 0.000 1.105 44 M CB -0.930 31.620 32.600 -0.083 0.000 1.385 44 M HN 0.314 nan 8.290 nan 0.000 0.417 45 I N -0.511 120.036 120.570 -0.038 0.000 2.233 45 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 45 I C 2.595 178.702 176.117 -0.017 0.000 1.093 45 I CA 1.190 62.477 61.300 -0.022 0.000 1.380 45 I CB -0.886 37.108 38.000 -0.011 0.000 1.067 45 I HN 0.293 nan 8.210 nan 0.000 0.413 46 G N 1.290 110.079 108.800 -0.018 0.000 2.446 46 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 46 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 46 G C 1.707 176.596 174.900 -0.018 0.000 1.168 46 G CA 0.567 45.661 45.100 -0.011 0.000 0.771 46 G HN 0.254 nan 8.290 nan 0.000 0.551 47 L N 0.517 121.720 121.223 -0.035 0.000 2.081 47 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 47 L C 3.185 180.037 176.870 -0.029 0.000 1.080 47 L CA 1.635 56.454 54.840 -0.035 0.000 0.754 47 L CB -0.875 41.152 42.059 -0.054 0.000 0.893 47 L HN 0.196 nan 8.230 nan 0.000 0.433 48 T N -1.153 113.383 114.554 -0.030 0.000 2.701 48 T HA -0.176 4.174 4.350 -0.000 0.000 0.263 48 T C 1.945 176.632 174.700 -0.021 0.000 1.040 48 T CA 2.047 64.130 62.100 -0.028 0.000 1.147 48 T CB -0.455 68.396 68.868 -0.027 0.000 0.865 48 T HN 0.566 nan 8.240 nan 0.000 0.426 49 T N 0.581 115.130 114.554 -0.008 0.000 2.951 49 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 49 T C 1.857 176.555 174.700 -0.002 0.000 1.073 49 T CA 1.355 63.458 62.100 0.006 0.000 1.134 49 T CB -0.524 68.359 68.868 0.026 0.000 0.884 49 T HN 0.298 nan 8.240 nan 0.000 0.479 50 N N 1.116 119.810 118.700 -0.011 0.000 2.084 50 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 50 N C 1.961 177.441 175.510 -0.049 0.000 1.030 50 N CA 1.564 54.599 53.050 -0.026 0.000 0.849 50 N CB -0.339 38.136 38.487 -0.020 0.000 1.012 50 N HN 0.215 nan 8.380 nan 0.000 0.423 51 M N 0.032 119.611 119.600 -0.034 0.000 2.159 51 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 51 M C 2.084 178.366 176.300 -0.030 0.000 1.063 51 M CA 1.024 56.309 55.300 -0.024 0.000 1.110 51 M CB -1.222 31.366 32.600 -0.019 0.000 1.374 51 M HN 0.228 nan 8.290 nan 0.000 0.411 52 L N -0.440 120.755 121.223 -0.046 0.000 2.017 52 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 52 L C 2.547 179.318 176.870 -0.165 0.000 1.073 52 L CA 1.331 56.131 54.840 -0.067 0.000 0.745 52 L CB -1.109 40.915 42.059 -0.058 0.000 0.894 52 L HN 0.296 nan 8.230 nan 0.000 0.432 53 T N -0.261 114.207 114.554 -0.143 0.000 2.652 53 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 53 T C 1.941 176.466 174.700 -0.291 0.000 1.039 53 T CA 1.662 63.650 62.100 -0.188 0.000 1.153 53 T CB -0.248 68.621 68.868 0.002 0.000 0.863 53 T HN 0.210 nan 8.240 nan 0.000 0.428 54 M N -0.242 119.174 119.600 -0.307 0.000 2.082 54 M HA -0.158 4.322 4.480 -0.000 0.000 0.258 54 M C 2.230 178.344 176.300 -0.310 0.000 1.069 54 M CA 1.935 56.891 55.300 -0.574 0.000 1.102 54 M CB -0.521 31.851 32.600 -0.379 0.000 1.336 54 M HN 0.317 nan 8.290 nan 0.000 0.404 55 Y N 1.090 121.276 120.300 -0.190 0.000 2.114 55 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 55 Y C 2.315 178.117 175.900 -0.163 0.000 1.143 55 Y CA 2.005 60.058 58.100 -0.077 0.000 1.135 55 Y CB -0.519 37.885 38.460 -0.094 0.000 0.980 55 Y HN 0.237 nan 8.280 nan 0.000 0.499 56 Q N -1.124 118.360 119.800 -0.527 0.000 2.119 56 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 56 Q C 2.083 177.692 176.000 -0.653 0.000 0.972 56 Q CA 1.464 56.784 55.803 -0.806 0.000 0.847 56 Q CB -0.558 27.310 28.738 -1.450 0.000 0.903 56 Q HN 0.671 nan 8.270 nan 0.000 0.433 57 W N 0.037 120.854 121.300 -0.804 0.000 2.378 57 W HA -0.181 4.479 4.660 -0.000 0.000 0.313 57 W C 1.235 177.630 176.519 -0.206 0.000 1.197 57 W CA 1.005 58.103 57.345 -0.412 0.000 1.304 57 W CB -0.502 28.653 29.460 -0.508 0.000 1.148 57 W HN 0.289 nan 8.180 nan 0.000 0.494 58 W N 0.911 122.266 121.300 0.092 0.000 2.467 58 W HA -0.060 4.600 4.660 -0.000 0.000 0.275 58 W C 2.477 178.958 176.519 -0.064 0.000 1.239 58 W CA 1.157 58.510 57.345 0.012 0.000 1.266 58 W CB -1.266 28.130 29.460 -0.107 0.000 1.112 58 W HN 0.032 nan 8.180 nan 0.000 0.576 59 R N 0.997 121.476 120.500 -0.035 0.000 2.094 59 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 59 R C 1.551 177.852 176.300 0.002 0.000 1.137 59 R CA 2.339 58.351 56.100 -0.147 0.000 0.943 59 R CB -0.495 29.540 30.300 -0.441 0.000 0.850 59 R HN -0.064 nan 8.270 nan 0.000 0.433 60 D N -0.146 120.291 120.400 0.062 0.000 2.178 60 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 60 D C 1.921 178.316 176.300 0.159 0.000 0.980 60 D CA 0.938 55.019 54.000 0.134 0.000 0.842 60 D CB -0.066 40.851 40.800 0.196 0.000 0.948 60 D HN 0.104 nan 8.370 nan 0.000 0.472 61 V N 0.912 120.968 119.914 0.236 0.000 2.427 61 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 61 V C 2.411 178.550 176.094 0.075 0.000 1.051 61 V CA 0.958 63.425 62.300 0.278 0.000 1.048 61 V CB -0.278 31.814 31.823 0.449 0.000 0.666 61 V HN 0.203 nan 8.190 nan 0.000 0.456 62 I N -0.334 120.237 120.570 0.003 0.000 2.226 62 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 62 I C 2.722 178.565 176.117 -0.455 0.000 1.100 62 I CA 1.599 62.764 61.300 -0.225 0.000 1.374 62 I CB -0.436 37.449 38.000 -0.191 0.000 1.057 62 I HN 0.228 nan 8.210 nan 0.000 0.413 63 R N 0.779 121.147 120.500 -0.220 0.000 2.083 63 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 63 R C 2.151 178.437 176.300 -0.023 0.000 1.137 63 R CA 1.722 57.789 56.100 -0.054 0.000 0.951 63 R CB -0.404 29.994 30.300 0.162 0.000 0.851 63 R HN 0.449 nan 8.270 nan 0.000 0.434 64 E N -0.012 120.199 120.200 0.018 0.000 2.204 64 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 64 E C 1.941 178.485 176.600 -0.094 0.000 0.989 64 E CA 1.508 57.967 56.400 0.098 0.000 0.824 64 E CB 0.166 30.000 29.700 0.224 0.000 0.756 64 E HN 0.400 nan 8.360 nan 0.000 0.477 65 S N -0.313 115.177 115.700 -0.350 0.000 2.432 65 S HA -0.012 4.458 4.470 -0.000 0.000 0.203 65 S C 2.174 176.529 174.600 -0.410 0.000 0.987 65 S CA 0.621 58.474 58.200 -0.578 0.000 0.908 65 S CB -0.586 61.998 63.200 -1.028 0.000 0.883 65 S HN 0.011 nan 8.310 nan 0.000 0.577 66 T N 1.932 116.183 114.554 -0.504 0.000 2.699 66 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 66 T C 1.339 175.904 174.700 -0.225 0.000 1.036 66 T CA 1.781 63.586 62.100 -0.493 0.000 1.147 66 T CB -0.596 67.741 68.868 -0.886 0.000 0.862 66 T HN 0.465 nan 8.240 nan 0.000 0.446 67 F N 0.533 120.365 119.950 -0.196 0.000 2.437 67 F HA 0.160 4.687 4.527 -0.000 0.000 0.288 67 F C 2.607 178.338 175.800 -0.115 0.000 1.085 67 F CA -0.097 57.817 58.000 -0.144 0.000 1.430 67 F CB 0.098 39.029 39.000 -0.115 0.000 1.120 67 F HN 0.057 nan 8.300 nan 0.000 0.556 68 Q N 0.076 119.903 119.800 0.044 0.000 2.319 68 Q HA 0.219 4.559 4.340 -0.000 0.000 0.209 68 Q C 1.378 177.221 176.000 -0.262 0.000 0.884 68 Q CA 0.497 56.259 55.803 -0.067 0.000 0.938 68 Q CB 0.998 29.756 28.738 0.034 0.000 1.098 68 Q HN 0.454 nan 8.270 nan 0.000 0.517 69 G N 1.207 109.884 108.800 -0.204 0.000 2.153 69 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 69 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 69 G C 0.423 175.182 174.900 -0.236 0.000 0.994 69 G CA 0.458 45.438 45.100 -0.200 0.000 0.698 69 G HN 0.477 nan 8.290 nan 0.000 0.521 70 H N -0.237 118.766 119.070 -0.112 0.000 2.546 70 H HA 0.021 4.577 4.556 -0.000 0.000 0.277 70 H C 0.804 176.186 175.328 0.089 0.000 1.004 70 H CA 0.894 56.858 56.048 -0.140 0.000 1.231 70 H CB 0.211 29.602 29.762 -0.619 0.000 1.382 70 H HN 0.702 nan 8.280 nan 0.000 0.580 71 H N 2.140 121.244 119.070 0.057 0.000 2.820 71 H HA 0.081 4.637 4.556 -0.000 0.000 0.248 71 H C 0.588 176.001 175.328 0.143 0.000 1.714 71 H CA -0.491 55.641 56.048 0.139 0.000 1.334 71 H CB 0.219 30.124 29.762 0.239 0.000 1.693 71 H HN 0.219 nan 8.280 nan 0.000 0.548 72 T N -0.432 114.210 114.554 0.147 0.000 2.734 72 T HA -0.010 4.340 4.350 -0.000 0.000 0.314 72 T C -1.463 173.232 174.700 -0.009 0.000 1.057 72 T CA -1.542 60.586 62.100 0.047 0.000 1.047 72 T CB 0.952 69.808 68.868 -0.020 0.000 0.991 72 T HN 0.159 nan 8.240 nan 0.000 0.540 73 P HA -0.056 nan 4.420 nan 0.000 0.217 73 P C 1.553 178.807 177.300 -0.076 0.000 1.148 73 P CA 1.473 64.525 63.100 -0.081 0.000 0.828 73 P CB -0.291 31.369 31.700 -0.066 0.000 0.783 74 A N -0.769 121.997 122.820 -0.091 0.000 1.872 74 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 74 A C 2.317 179.903 177.584 0.004 0.000 1.187 74 A CA 1.523 53.517 52.037 -0.071 0.000 0.614 74 A CB -1.597 17.207 19.000 -0.326 0.000 0.826 74 A HN -0.009 nan 8.150 nan 0.000 0.442 75 V N 0.188 120.090 119.914 -0.019 0.000 2.324 75 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 75 V C 2.745 178.767 176.094 -0.120 0.000 1.060 75 V CA 2.512 64.815 62.300 0.004 0.000 1.042 75 V CB -0.857 30.967 31.823 0.002 0.000 0.650 75 V HN 0.747 nan 8.190 nan 0.000 0.450 76 Q N -0.433 119.285 119.800 -0.137 0.000 2.084 76 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 76 Q C 2.481 178.300 176.000 -0.301 0.000 0.978 76 Q CA 1.642 57.304 55.803 -0.235 0.000 0.844 76 Q CB -0.129 28.484 28.738 -0.209 0.000 0.898 76 Q HN 0.459 nan 8.270 nan 0.000 0.426 77 K N -0.556 119.741 120.400 -0.172 0.000 2.097 77 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 77 K C 1.875 178.388 176.600 -0.146 0.000 1.049 77 K CA 1.292 57.471 56.287 -0.180 0.000 0.933 77 K CB -0.330 32.140 32.500 -0.050 0.000 0.717 77 K HN 0.382 nan 8.250 nan 0.000 0.442 78 G N 1.219 110.025 108.800 0.011 0.000 2.404 78 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 78 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 78 G C 1.634 176.561 174.900 0.043 0.000 1.174 78 G CA 0.379 45.567 45.100 0.147 0.000 0.780 78 G HN 0.193 nan 8.290 nan 0.000 0.537 79 L N -0.017 121.118 121.223 -0.147 0.000 2.081 79 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 79 L C 3.171 179.873 176.870 -0.280 0.000 1.080 79 L CA 1.297 55.986 54.840 -0.252 0.000 0.754 79 L CB -0.364 41.418 42.059 -0.462 0.000 0.893 79 L HN 0.165 nan 8.230 nan 0.000 0.433 80 R N -1.166 119.071 120.500 -0.439 0.000 2.070 80 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 80 R C 2.359 178.769 176.300 0.184 0.000 1.137 80 R CA 1.698 57.788 56.100 -0.017 0.000 0.945 80 R CB -0.646 29.605 30.300 -0.081 0.000 0.845 80 R HN 0.211 nan 8.270 nan 0.000 0.430 81 Y N 0.449 120.830 120.300 0.135 0.000 2.114 81 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 81 Y C 2.658 178.659 175.900 0.169 0.000 1.165 81 Y CA 1.509 59.684 58.100 0.126 0.000 1.148 81 Y CB -1.168 37.336 38.460 0.074 0.000 0.972 81 Y HN 0.211 nan 8.280 nan 0.000 0.504 82 G N -0.851 108.141 108.800 0.321 0.000 2.440 82 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 82 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 82 G C 1.702 176.817 174.900 0.358 0.000 1.154 82 G CA 1.263 46.533 45.100 0.284 0.000 0.767 82 G HN 0.345 nan 8.290 nan 0.000 0.552 83 M N 0.306 120.180 119.600 0.458 0.000 2.156 83 M HA 0.239 4.719 4.480 -0.000 0.000 0.264 83 M C 2.312 178.930 176.300 0.530 0.000 1.067 83 M CA 1.058 56.697 55.300 0.564 0.000 1.131 83 M CB -0.324 32.729 32.600 0.755 0.000 1.368 83 M HN 0.205 nan 8.290 nan 0.000 0.416 84 I N -0.409 120.429 120.570 0.446 0.000 2.226 84 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 84 I C 2.040 178.268 176.117 0.185 0.000 1.100 84 I CA 1.206 62.647 61.300 0.235 0.000 1.374 84 I CB -0.465 37.603 38.000 0.113 0.000 1.057 84 I HN 0.309 nan 8.210 nan 0.000 0.413 85 L N -0.523 120.836 121.223 0.227 0.000 2.017 85 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 85 L C 2.565 179.543 176.870 0.181 0.000 1.073 85 L CA 1.364 56.309 54.840 0.176 0.000 0.745 85 L CB -0.792 41.373 42.059 0.178 0.000 0.894 85 L HN 0.181 nan 8.230 nan 0.000 0.432 86 F N 0.888 120.910 119.950 0.120 0.000 2.095 86 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 86 F C 2.282 178.114 175.800 0.053 0.000 1.104 86 F CA 1.461 59.523 58.000 0.103 0.000 1.232 86 F CB -0.262 38.825 39.000 0.144 0.000 0.987 86 F HN -0.102 nan 8.300 nan 0.000 0.475 87 I N -0.235 120.291 120.570 -0.072 0.000 2.252 87 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 87 I C 2.394 178.297 176.117 -0.358 0.000 1.102 87 I CA 1.311 62.383 61.300 -0.380 0.000 1.385 87 I CB -0.474 37.426 38.000 -0.165 0.000 1.064 87 I HN 0.122 nan 8.210 nan 0.000 0.414 88 I N 0.794 121.278 120.570 -0.143 0.000 2.145 88 I HA -0.401 3.769 4.170 -0.000 0.000 0.244 88 I C 2.771 178.840 176.117 -0.080 0.000 1.075 88 I CA 2.135 63.387 61.300 -0.080 0.000 1.332 88 I CB -0.448 37.541 38.000 -0.018 0.000 1.033 88 I HN 0.346 nan 8.210 nan 0.000 0.410 89 S N -0.094 115.542 115.700 -0.107 0.000 2.423 89 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 89 S C 1.812 176.361 174.600 -0.085 0.000 1.014 89 S CA 0.874 59.029 58.200 -0.075 0.000 0.965 89 S CB -0.326 62.833 63.200 -0.068 0.000 0.785 89 S HN 0.440 nan 8.310 nan 0.000 0.495 90 E N 0.905 120.959 120.200 -0.243 0.000 2.152 90 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 90 E C 2.241 179.026 176.600 0.309 0.000 0.983 90 E CA 0.866 57.230 56.400 -0.061 0.000 0.818 90 E CB -0.320 29.136 29.700 -0.408 0.000 0.758 90 E HN 0.456 nan 8.360 nan 0.000 0.467 91 V N 2.032 122.038 119.914 0.154 0.000 2.261 91 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 91 V C 2.491 178.726 176.094 0.235 0.000 1.047 91 V CA 1.215 63.679 62.300 0.273 0.000 1.015 91 V CB -0.462 31.417 31.823 0.093 0.000 0.642 91 V HN 0.272 nan 8.190 nan 0.000 0.446 92 L N -0.952 120.355 121.223 0.140 0.000 2.081 92 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 92 L C 2.385 179.371 176.870 0.194 0.000 1.080 92 L CA 2.309 57.230 54.840 0.135 0.000 0.754 92 L CB -1.298 40.814 42.059 0.087 0.000 0.893 92 L HN 0.406 nan 8.230 nan 0.000 0.433 93 F N 0.330 120.310 119.950 0.050 0.000 2.102 93 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 93 F C 2.401 178.215 175.800 0.023 0.000 1.105 93 F CA 1.304 59.282 58.000 -0.035 0.000 1.239 93 F CB -0.633 38.314 39.000 -0.090 0.000 0.991 93 F HN -0.090 nan 8.300 nan 0.000 0.474 94 F N 0.365 120.457 119.950 0.237 0.000 2.161 94 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 94 F C 2.539 178.554 175.800 0.358 0.000 1.089 94 F CA 1.938 60.115 58.000 0.296 0.000 1.282 94 F CB -1.285 37.924 39.000 0.348 0.000 1.010 94 F HN -0.122 nan 8.300 nan 0.000 0.485 95 T N -0.613 114.172 114.554 0.384 0.000 2.699 95 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 95 T C 2.318 177.188 174.700 0.284 0.000 1.036 95 T CA 1.502 63.775 62.100 0.287 0.000 1.147 95 T CB -1.019 67.929 68.868 0.134 0.000 0.862 95 T HN 0.476 nan 8.240 nan 0.000 0.446 96 G N 0.086 108.916 108.800 0.050 0.000 2.422 96 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 96 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 96 G C 1.202 175.985 174.900 -0.195 0.000 1.146 96 G CA 0.343 45.362 45.100 -0.134 0.000 0.769 96 G HN 0.456 nan 8.290 nan 0.000 0.547 97 F N -0.125 119.820 119.950 -0.008 0.000 2.234 97 F HA 0.239 4.766 4.527 -0.000 0.000 0.296 97 F C 2.291 178.128 175.800 0.062 0.000 1.089 97 F CA 0.205 58.176 58.000 -0.049 0.000 1.343 97 F CB -0.523 38.360 39.000 -0.195 0.000 1.040 97 F HN 0.055 nan 8.300 nan 0.000 0.498 98 F N -1.243 118.912 119.950 0.342 0.000 2.134 98 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 98 F C 2.338 178.416 175.800 0.463 0.000 1.097 98 F CA 1.340 59.562 58.000 0.369 0.000 1.264 98 F CB -0.827 38.350 39.000 0.295 0.000 1.001 98 F HN 0.063 nan 8.300 nan 0.000 0.479 99 W N 1.428 122.918 121.300 0.316 0.000 2.332 99 W HA -0.252 4.408 4.660 -0.000 0.000 0.321 99 W C 2.494 179.109 176.519 0.160 0.000 1.219 99 W CA 2.079 59.541 57.345 0.195 0.000 1.277 99 W CB -1.180 28.315 29.460 0.058 0.000 1.161 99 W HN 0.024 nan 8.180 nan 0.000 0.476 100 A N 0.353 123.367 122.820 0.325 0.000 1.884 100 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 100 A C 2.078 179.784 177.584 0.203 0.000 1.197 100 A CA 2.218 54.350 52.037 0.159 0.000 0.637 100 A CB -1.760 17.292 19.000 0.087 0.000 0.827 100 A HN 0.395 nan 8.150 nan 0.000 0.450 101 F N -0.755 119.243 119.950 0.080 0.000 2.095 101 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 101 F C 2.132 177.831 175.800 -0.168 0.000 1.104 101 F CA 1.950 59.892 58.000 -0.097 0.000 1.232 101 F CB -0.634 38.220 39.000 -0.244 0.000 0.987 101 F HN 0.325 nan 8.300 nan 0.000 0.475 102 Y N -1.106 119.075 120.300 -0.199 0.000 2.314 102 Y HA -0.180 4.370 4.550 -0.000 0.000 0.293 102 Y C 2.652 178.413 175.900 -0.231 0.000 1.129 102 Y CA 1.679 59.571 58.100 -0.346 0.000 1.201 102 Y CB -0.843 37.529 38.460 -0.146 0.000 0.999 102 Y HN 0.252 nan 8.280 nan 0.000 0.541 103 H N -0.615 118.488 119.070 0.054 0.000 2.289 103 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 103 H C 2.282 177.549 175.328 -0.102 0.000 1.091 103 H CA 2.273 58.352 56.048 0.052 0.000 1.274 103 H CB -0.105 29.744 29.762 0.146 0.000 1.364 103 H HN 0.097 nan 8.280 nan 0.000 0.490 104 S N -0.963 114.685 115.700 -0.087 0.000 2.387 104 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 104 S C 2.273 176.577 174.600 -0.494 0.000 1.026 104 S CA 1.063 59.165 58.200 -0.164 0.000 0.972 104 S CB -0.192 62.945 63.200 -0.104 0.000 0.814 104 S HN 0.707 nan 8.310 nan 0.000 0.477 105 S N 1.064 116.180 115.700 -0.973 0.000 2.470 105 S HA 0.235 4.705 4.470 -0.000 0.000 0.222 105 S C 1.648 175.876 174.600 -0.619 0.000 1.024 105 S CA 0.065 57.347 58.200 -1.529 0.000 0.931 105 S CB -0.430 61.260 63.200 -2.517 0.000 0.791 105 S HN 0.379 nan 8.310 nan 0.000 0.513 106 L N 0.883 121.934 121.223 -0.287 0.000 2.395 106 L HA 0.311 4.651 4.340 -0.000 0.000 0.218 106 L C 1.268 178.080 176.870 -0.097 0.000 1.130 106 L CA 0.776 55.581 54.840 -0.059 0.000 0.826 106 L CB -0.190 41.868 42.059 -0.002 0.000 0.941 106 L HN 0.497 nan 8.230 nan 0.000 0.451 107 A N 0.422 123.152 122.820 -0.150 0.000 3.370 107 A HA 0.418 4.739 4.320 -0.000 0.000 0.295 107 A C -2.488 175.066 177.584 -0.051 0.000 1.030 107 A CA -0.895 51.081 52.037 -0.103 0.000 0.883 107 A CB -0.218 18.685 19.000 -0.163 0.000 1.191 107 A HN -0.121 nan 8.150 nan 0.000 0.507 108 P HA 0.218 nan 4.420 nan 0.000 0.268 108 P C 0.438 177.780 177.300 0.070 0.000 1.204 108 P CA 0.651 63.818 63.100 0.113 0.000 0.768 108 P CB 0.935 32.768 31.700 0.223 0.000 0.842 109 T N 0.212 114.813 114.554 0.078 0.000 2.881 109 T HA 0.341 4.691 4.350 -0.000 0.000 0.278 109 T C -1.874 172.849 174.700 0.038 0.000 0.982 109 T CA -2.005 60.124 62.100 0.048 0.000 0.989 109 T CB 0.530 69.430 68.868 0.054 0.000 1.058 109 T HN 0.076 nan 8.240 nan 0.000 0.529 110 P HA -0.040 nan 4.420 nan 0.000 0.218 110 P C 1.143 178.448 177.300 0.009 0.000 1.148 110 P CA 0.924 64.032 63.100 0.012 0.000 0.822 110 P CB -0.022 31.683 31.700 0.008 0.000 0.784 111 E N -0.619 119.590 120.200 0.015 0.000 2.219 111 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 111 E C 1.494 178.093 176.600 -0.001 0.000 0.998 111 E CA 0.930 57.335 56.400 0.009 0.000 0.818 111 E CB -0.829 28.882 29.700 0.017 0.000 0.741 111 E HN 0.308 nan 8.360 nan 0.000 0.477 112 L N -1.436 119.791 121.223 0.007 0.000 2.592 112 L HA 0.270 4.610 4.340 -0.000 0.000 0.227 112 L C 1.282 178.125 176.870 -0.044 0.000 1.127 112 L CA 0.317 55.144 54.840 -0.022 0.000 0.884 112 L CB 0.019 42.088 42.059 0.016 0.000 1.065 112 L HN 0.322 nan 8.230 nan 0.000 0.457 113 G N -0.432 108.352 108.800 -0.026 0.000 2.159 113 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 113 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 113 G C 0.896 175.788 174.900 -0.014 0.000 0.986 113 G CA -0.060 45.021 45.100 -0.031 0.000 0.651 113 G HN 0.575 nan 8.290 nan 0.000 0.523 114 G N -1.316 107.488 108.800 0.007 0.000 2.258 114 G HA2 0.012 3.972 3.960 -0.000 0.000 0.274 114 G HA3 0.012 3.972 3.960 -0.000 0.000 0.274 114 G C 1.069 175.985 174.900 0.026 0.000 1.021 114 G CA 1.531 46.642 45.100 0.018 0.000 0.798 114 G HN 2.469 nan 8.290 nan 0.000 0.507 115 C N -3.199 116.122 119.300 0.035 0.000 3.241 115 C HA 0.901 5.361 4.460 -0.000 0.000 0.312 115 C C -0.367 174.685 174.990 0.103 0.000 1.350 115 C CA -1.737 57.304 59.018 0.039 0.000 1.415 115 C CB 2.047 29.774 27.740 -0.022 0.000 1.770 115 C HN 0.794 nan 8.230 nan 0.000 0.466 116 W N 2.401 123.628 121.300 -0.122 0.000 2.883 116 W HA 0.556 5.216 4.660 -0.000 0.000 0.335 116 W C -2.586 173.835 176.519 -0.163 0.000 1.083 116 W CA -1.655 55.609 57.345 -0.134 0.000 1.233 116 W CB 1.885 31.243 29.460 -0.170 0.000 1.412 116 W HN 0.776 nan 8.180 nan 0.000 0.490 117 P HA 0.185 nan 4.420 nan 0.000 0.268 117 P C -2.508 174.349 177.300 -0.738 0.000 1.208 117 P CA -0.715 61.717 63.100 -1.114 0.000 0.777 117 P CB -0.233 30.912 31.700 -0.926 0.000 0.875 118 P HA 0.017 nan 4.420 nan 0.000 0.269 118 P C -0.173 176.882 177.300 -0.408 0.000 1.217 118 P CA 0.277 63.099 63.100 -0.463 0.000 0.783 118 P CB -0.005 31.445 31.700 -0.417 0.000 0.898 119 T N 1.609 116.006 114.554 -0.262 0.000 2.934 119 T HA 0.283 4.633 4.350 -0.000 0.000 0.306 119 T C 1.401 175.931 174.700 -0.284 0.000 1.042 119 T CA 1.524 63.485 62.100 -0.232 0.000 1.145 119 T CB -0.525 68.259 68.868 -0.140 0.000 0.982 119 T HN 0.832 nan 8.240 nan 0.000 0.544 120 G N 2.535 111.131 108.800 -0.339 0.000 2.179 120 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 120 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 120 G C 0.120 174.635 174.900 -0.641 0.000 0.977 120 G CA -0.483 44.386 45.100 -0.384 0.000 0.641 120 G HN 0.633 nan 8.290 nan 0.000 0.533 121 I N 1.969 122.075 120.570 -0.773 0.000 2.336 121 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 121 I C -0.270 175.276 176.117 -0.950 0.000 0.991 121 I CA -0.799 59.989 61.300 -0.853 0.000 1.227 121 I CB 1.162 38.489 38.000 -1.121 0.000 1.366 121 I HN 0.066 nan 8.210 nan 0.000 0.466 122 H N 6.404 125.294 119.070 -0.300 0.000 2.691 122 H HA 0.386 4.942 4.556 -0.000 0.000 0.281 122 H C -2.244 172.998 175.328 -0.144 0.000 1.121 122 H CA -1.919 54.013 56.048 -0.193 0.000 1.254 122 H CB 0.829 30.540 29.762 -0.085 0.000 1.390 122 H HN 0.252 nan 8.280 nan 0.000 0.491 123 P HA 0.049 nan 4.420 nan 0.000 0.272 123 P C 0.533 177.925 177.300 0.153 0.000 1.240 123 P CA -0.489 62.568 63.100 -0.072 0.000 0.791 123 P CB 1.081 32.741 31.700 -0.067 0.000 0.978 124 L N 1.256 122.644 121.223 0.276 0.000 2.482 124 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 124 L C 1.084 178.099 176.870 0.241 0.000 1.228 124 L CA -0.117 54.890 54.840 0.278 0.000 0.827 124 L CB -0.126 42.173 42.059 0.400 0.000 1.099 124 L HN 0.426 nan 8.230 nan 0.000 0.494 125 N N 2.654 121.470 118.700 0.195 0.000 2.422 125 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 125 N C -1.737 173.884 175.510 0.185 0.000 1.063 125 N CA -1.891 51.251 53.050 0.154 0.000 0.959 125 N CB 1.443 39.991 38.487 0.102 0.000 1.087 125 N HN 0.293 nan 8.380 nan 0.000 0.483 126 P HA -0.079 nan 4.420 nan 0.000 0.226 126 P C 0.980 178.375 177.300 0.160 0.000 1.153 126 P CA 0.412 63.615 63.100 0.171 0.000 0.777 126 P CB 0.509 32.198 31.700 -0.020 0.000 0.794 127 L N -0.654 120.610 121.223 0.069 0.000 2.591 127 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 127 L C 1.720 178.619 176.870 0.049 0.000 1.133 127 L CA 0.728 55.588 54.840 0.034 0.000 0.880 127 L CB -1.207 40.849 42.059 -0.005 0.000 1.033 127 L HN 0.004 nan 8.230 nan 0.000 0.450 128 E N -1.368 118.880 120.200 0.080 0.000 3.497 128 E HA 0.101 4.451 4.350 -0.000 0.000 0.384 128 E C 1.622 178.254 176.600 0.053 0.000 0.451 128 E CA -0.042 56.397 56.400 0.065 0.000 2.217 128 E CB 0.222 29.969 29.700 0.079 0.000 2.185 128 E HN -0.139 nan 8.360 nan 0.000 0.461 129 V N 1.987 121.936 119.914 0.057 0.000 2.490 129 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 129 V C -1.237 174.857 176.094 -0.001 0.000 1.061 129 V CA 1.794 64.098 62.300 0.006 0.000 1.064 129 V CB -1.422 30.406 31.823 0.009 0.000 0.670 129 V HN 0.356 nan 8.190 nan 0.000 0.461 130 P HA -0.121 nan 4.420 nan 0.000 0.220 130 P C 1.814 179.171 177.300 0.094 0.000 1.148 130 P CA 1.000 64.174 63.100 0.124 0.000 0.803 130 P CB 0.020 31.776 31.700 0.094 0.000 0.782 131 L N -1.034 120.215 121.223 0.044 0.000 2.095 131 L HA -0.027 4.313 4.340 -0.000 0.000 0.204 131 L C 2.046 178.843 176.870 -0.120 0.000 1.080 131 L CA 1.429 56.203 54.840 -0.111 0.000 0.759 131 L CB -1.482 40.559 42.059 -0.030 0.000 0.914 131 L HN -0.147 nan 8.230 nan 0.000 0.439 132 L N 0.377 121.548 121.223 -0.087 0.000 1.990 132 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 132 L C 2.273 179.034 176.870 -0.182 0.000 1.072 132 L CA 1.906 56.674 54.840 -0.121 0.000 0.755 132 L CB -1.269 40.711 42.059 -0.133 0.000 0.889 132 L HN 0.372 nan 8.230 nan 0.000 0.432 133 N N -0.748 117.810 118.700 -0.237 0.000 2.132 133 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 133 N C 1.698 177.062 175.510 -0.243 0.000 1.015 133 N CA 2.027 54.895 53.050 -0.304 0.000 0.864 133 N CB -0.651 37.496 38.487 -0.567 0.000 1.006 133 N HN 0.507 nan 8.380 nan 0.000 0.430 134 T N 0.413 114.907 114.554 -0.099 0.000 2.674 134 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 134 T C 2.183 176.843 174.700 -0.067 0.000 1.039 134 T CA 1.792 63.883 62.100 -0.014 0.000 1.150 134 T CB -0.451 68.267 68.868 -0.249 0.000 0.864 134 T HN 0.499 nan 8.240 nan 0.000 0.427 135 S N 1.154 116.807 115.700 -0.079 0.000 2.419 135 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 135 S C 2.115 176.713 174.600 -0.004 0.000 1.016 135 S CA 0.814 58.994 58.200 -0.034 0.000 0.974 135 S CB -0.804 62.380 63.200 -0.026 0.000 0.786 135 S HN 0.283 nan 8.310 nan 0.000 0.492 136 V N 1.577 121.474 119.914 -0.029 0.000 2.407 136 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 136 V C 2.529 178.641 176.094 0.030 0.000 1.041 136 V CA 1.423 63.738 62.300 0.025 0.000 1.040 136 V CB -0.611 31.201 31.823 -0.020 0.000 0.671 136 V HN 0.473 nan 8.190 nan 0.000 0.455 137 L N -0.877 120.300 121.223 -0.076 0.000 2.109 137 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 137 L C 2.372 179.231 176.870 -0.019 0.000 1.086 137 L CA 1.246 56.003 54.840 -0.139 0.000 0.760 137 L CB -0.386 41.421 42.059 -0.420 0.000 0.910 137 L HN 0.310 nan 8.230 nan 0.000 0.437 138 L N -0.229 120.999 121.223 0.008 0.000 2.046 138 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 138 L C 2.850 179.780 176.870 0.099 0.000 1.077 138 L CA 1.248 56.120 54.840 0.053 0.000 0.747 138 L CB -0.637 41.445 42.059 0.038 0.000 0.896 138 L HN 0.246 nan 8.230 nan 0.000 0.432 139 A N -0.083 122.794 122.820 0.095 0.000 1.930 139 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 139 A C 2.500 180.185 177.584 0.168 0.000 1.175 139 A CA 1.882 53.992 52.037 0.121 0.000 0.627 139 A CB -0.587 18.479 19.000 0.110 0.000 0.815 139 A HN 0.527 nan 8.150 nan 0.000 0.443 140 S N -0.628 115.191 115.700 0.198 0.000 2.428 140 S HA 0.084 4.554 4.470 -0.000 0.000 0.230 140 S C 1.957 176.752 174.600 0.326 0.000 1.014 140 S CA 1.119 59.482 58.200 0.272 0.000 0.957 140 S CB -0.832 62.621 63.200 0.422 0.000 0.784 140 S HN 0.616 nan 8.310 nan 0.000 0.499 141 G N 1.334 110.318 108.800 0.307 0.000 2.432 141 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.219 141 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.219 141 G C 1.357 176.459 174.900 0.338 0.000 1.135 141 G CA 0.971 46.281 45.100 0.350 0.000 0.767 141 G HN 0.484 nan 8.290 nan 0.000 0.550 142 V N 1.683 121.751 119.914 0.256 0.000 2.346 142 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 142 V C 3.198 179.468 176.094 0.293 0.000 1.037 142 V CA 2.191 64.634 62.300 0.239 0.000 1.029 142 V CB -0.276 31.649 31.823 0.170 0.000 0.663 142 V HN 0.580 nan 8.190 nan 0.000 0.454 143 S N -0.135 115.735 115.700 0.284 0.000 2.423 143 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 143 S C 2.015 176.769 174.600 0.256 0.000 1.014 143 S CA 1.383 59.792 58.200 0.348 0.000 0.965 143 S CB -0.527 62.836 63.200 0.272 0.000 0.785 143 S HN 0.539 nan 8.310 nan 0.000 0.495 144 I N 1.704 122.390 120.570 0.194 0.000 2.439 144 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 144 I C 1.989 178.290 176.117 0.307 0.000 1.139 144 I CA 1.189 62.577 61.300 0.148 0.000 1.438 144 I CB -0.391 37.592 38.000 -0.029 0.000 1.085 144 I HN 0.291 nan 8.210 nan 0.000 0.427 145 T N 0.328 115.112 114.554 0.384 0.000 2.788 145 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 145 T C 1.313 176.345 174.700 0.552 0.000 1.044 145 T CA 1.576 63.972 62.100 0.493 0.000 1.139 145 T CB -0.490 68.646 68.868 0.446 0.000 0.867 145 T HN 0.630 nan 8.240 nan 0.000 0.454 146 W N 2.696 124.139 121.300 0.238 0.000 2.338 146 W HA -0.081 4.579 4.660 -0.000 0.000 0.304 146 W C 2.501 179.112 176.519 0.155 0.000 1.212 146 W CA 0.765 58.209 57.345 0.165 0.000 1.264 146 W CB -1.106 28.409 29.460 0.091 0.000 1.142 146 W HN 0.263 nan 8.180 nan 0.000 0.512 147 A N -0.437 122.392 122.820 0.016 0.000 1.883 147 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 147 A C 2.223 179.719 177.584 -0.145 0.000 1.186 147 A CA 2.036 53.959 52.037 -0.190 0.000 0.624 147 A CB -1.644 17.325 19.000 -0.050 0.000 0.822 147 A HN 0.666 nan 8.150 nan 0.000 0.444 148 H N -1.828 117.245 119.070 0.004 0.000 2.353 148 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 148 H C 2.063 177.271 175.328 -0.200 0.000 1.090 148 H CA 1.573 57.531 56.048 -0.150 0.000 1.327 148 H CB -0.151 29.761 29.762 0.249 0.000 1.383 148 H HN 0.651 nan 8.280 nan 0.000 0.508 149 H N -0.252 118.789 119.070 -0.048 0.000 2.389 149 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 149 H C 2.555 177.844 175.328 -0.066 0.000 1.081 149 H CA 1.206 57.199 56.048 -0.091 0.000 1.345 149 H CB 0.204 29.998 29.762 0.053 0.000 1.393 149 H HN 0.340 nan 8.280 nan 0.000 0.520 150 S N 0.944 116.698 115.700 0.090 0.000 2.353 150 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 150 S C 2.279 176.816 174.600 -0.105 0.000 1.035 150 S CA 0.996 59.213 58.200 0.029 0.000 1.025 150 S CB -0.454 62.731 63.200 -0.025 0.000 0.902 150 S HN 0.170 nan 8.310 nan 0.000 0.440 151 L N 1.757 122.811 121.223 -0.280 0.000 2.013 151 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 151 L C 2.187 178.905 176.870 -0.252 0.000 1.073 151 L CA 1.836 56.452 54.840 -0.374 0.000 0.753 151 L CB -0.613 40.992 42.059 -0.756 0.000 0.890 151 L HN 0.323 nan 8.230 nan 0.000 0.432 152 M N -1.167 118.277 119.600 -0.259 0.000 2.213 152 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 152 M C 1.718 177.996 176.300 -0.037 0.000 1.062 152 M CA 1.573 56.802 55.300 -0.118 0.000 1.105 152 M CB -0.369 32.112 32.600 -0.198 0.000 1.385 152 M HN 0.309 nan 8.290 nan 0.000 0.417 153 E N -0.252 119.931 120.200 -0.028 0.000 2.502 153 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 153 E C 1.043 177.656 176.600 0.021 0.000 1.062 153 E CA 0.264 56.677 56.400 0.021 0.000 0.867 153 E CB 0.072 29.806 29.700 0.057 0.000 0.888 153 E HN 0.677 nan 8.360 nan 0.000 0.510 154 G N 2.550 111.348 108.800 -0.002 0.000 2.143 154 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 154 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 154 G C -0.166 174.739 174.900 0.007 0.000 0.991 154 G CA 0.342 45.448 45.100 0.010 0.000 0.689 154 G HN 0.302 nan 8.290 nan 0.000 0.522 155 D N -0.061 120.339 120.400 0.001 0.000 2.428 155 D HA 0.339 4.979 4.640 -0.000 0.000 0.221 155 D C 1.485 177.751 176.300 -0.057 0.000 1.123 155 D CA -0.620 53.391 54.000 0.018 0.000 0.869 155 D CB 0.502 41.377 40.800 0.126 0.000 1.032 155 D HN 0.374 nan 8.370 nan 0.000 0.506 156 R N 4.099 124.546 120.500 -0.087 0.000 2.062 156 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 156 R C 1.851 178.020 176.300 -0.218 0.000 1.136 156 R CA 1.277 57.280 56.100 -0.162 0.000 0.948 156 R CB 0.073 30.283 30.300 -0.150 0.000 0.845 156 R HN 0.287 nan 8.270 nan 0.000 0.430 157 K N -0.563 119.700 120.400 -0.228 0.000 2.057 157 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 157 K C 1.788 178.216 176.600 -0.285 0.000 1.049 157 K CA 1.975 58.091 56.287 -0.286 0.000 0.931 157 K CB -0.156 32.137 32.500 -0.344 0.000 0.714 157 K HN 0.442 nan 8.250 nan 0.000 0.440 158 H N -0.500 118.525 119.070 -0.075 0.000 2.462 158 H HA -0.035 4.521 4.556 -0.000 0.000 0.292 158 H C 2.056 177.141 175.328 -0.405 0.000 1.049 158 H CA 1.048 57.038 56.048 -0.097 0.000 1.334 158 H CB 0.156 30.011 29.762 0.154 0.000 1.404 158 H HN 0.159 nan 8.280 nan 0.000 0.544 159 M N 0.827 120.294 119.600 -0.222 0.000 2.082 159 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 159 M C 1.946 178.053 176.300 -0.322 0.000 1.071 159 M CA 1.715 56.809 55.300 -0.343 0.000 1.103 159 M CB -0.635 31.773 32.600 -0.320 0.000 1.307 159 M HN 0.347 nan 8.290 nan 0.000 0.409 160 L N -0.487 120.574 121.223 -0.270 0.000 2.083 160 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 160 L C 2.566 179.440 176.870 0.007 0.000 1.083 160 L CA 1.339 56.075 54.840 -0.175 0.000 0.752 160 L CB -0.632 41.247 42.059 -0.300 0.000 0.899 160 L HN 0.442 nan 8.230 nan 0.000 0.433 161 Q N -0.560 119.170 119.800 -0.117 0.000 2.050 161 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 161 Q C 2.398 178.274 176.000 -0.206 0.000 0.980 161 Q CA 1.713 57.476 55.803 -0.067 0.000 0.840 161 Q CB -0.170 28.549 28.738 -0.031 0.000 0.898 161 Q HN 0.571 nan 8.270 nan 0.000 0.424 162 A N 0.293 122.703 122.820 -0.683 0.000 1.929 162 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 162 A C 1.920 179.341 177.584 -0.271 0.000 1.176 162 A CA 0.894 52.446 52.037 -0.807 0.000 0.628 162 A CB -0.445 17.709 19.000 -1.410 0.000 0.816 162 A HN 0.370 nan 8.150 nan 0.000 0.444 163 L N -1.570 119.550 121.223 -0.172 0.000 2.109 163 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 163 L C 2.105 178.941 176.870 -0.058 0.000 1.086 163 L CA 1.885 56.700 54.840 -0.042 0.000 0.760 163 L CB -0.842 41.273 42.059 0.093 0.000 0.910 163 L HN 0.423 nan 8.230 nan 0.000 0.437 164 F N 0.181 120.060 119.950 -0.119 0.000 2.095 164 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 164 F C 2.242 177.920 175.800 -0.203 0.000 1.104 164 F CA 1.960 59.792 58.000 -0.280 0.000 1.232 164 F CB -0.358 38.521 39.000 -0.202 0.000 0.987 164 F HN 0.067 nan 8.300 nan 0.000 0.475 165 I N -0.248 120.268 120.570 -0.090 0.000 2.208 165 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 165 I C 2.240 178.267 176.117 -0.150 0.000 1.097 165 I CA 1.905 63.147 61.300 -0.097 0.000 1.363 165 I CB -0.823 37.236 38.000 0.099 0.000 1.051 165 I HN 0.198 nan 8.210 nan 0.000 0.413 166 T N 1.027 115.487 114.554 -0.155 0.000 2.708 166 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 166 T C 1.883 176.385 174.700 -0.330 0.000 1.037 166 T CA 1.446 63.427 62.100 -0.199 0.000 1.146 166 T CB -0.281 68.406 68.868 -0.301 0.000 0.865 166 T HN 0.255 nan 8.240 nan 0.000 0.435 167 I N 1.079 121.393 120.570 -0.426 0.000 2.226 167 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 167 I C 2.695 178.591 176.117 -0.368 0.000 1.100 167 I CA 1.097 62.126 61.300 -0.453 0.000 1.374 167 I CB -0.630 37.075 38.000 -0.492 0.000 1.057 167 I HN 0.235 nan 8.210 nan 0.000 0.413 168 T N 1.219 115.486 114.554 -0.477 0.000 2.821 168 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 168 T C 1.944 176.572 174.700 -0.120 0.000 1.046 168 T CA 1.146 63.011 62.100 -0.391 0.000 1.139 168 T CB -0.260 68.279 68.868 -0.548 0.000 0.871 168 T HN 0.228 nan 8.240 nan 0.000 0.454 169 L N 0.678 121.870 121.223 -0.050 0.000 2.083 169 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 169 L C 2.943 179.942 176.870 0.216 0.000 1.083 169 L CA 1.235 56.158 54.840 0.139 0.000 0.752 169 L CB -0.808 41.342 42.059 0.150 0.000 0.899 169 L HN 0.344 nan 8.230 nan 0.000 0.433 170 G N -0.639 108.265 108.800 0.173 0.000 2.402 170 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 170 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 170 G C 1.580 176.629 174.900 0.249 0.000 1.162 170 G CA 0.813 46.117 45.100 0.341 0.000 0.777 170 G HN 0.183 nan 8.290 nan 0.000 0.539 171 V N -0.065 119.919 119.914 0.116 0.000 2.307 171 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 171 V C 2.290 178.481 176.094 0.162 0.000 1.045 171 V CA 1.571 63.926 62.300 0.092 0.000 1.024 171 V CB -0.724 31.092 31.823 -0.011 0.000 0.651 171 V HN 0.423 nan 8.190 nan 0.000 0.449 172 Y N 0.661 120.964 120.300 0.005 0.000 2.081 172 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 172 Y C 2.359 178.257 175.900 -0.003 0.000 1.163 172 Y CA 1.629 59.725 58.100 -0.006 0.000 1.135 172 Y CB -1.003 37.453 38.460 -0.006 0.000 0.970 172 Y HN 0.307 nan 8.280 nan 0.000 0.498 173 F N 0.485 120.395 119.950 -0.066 0.000 2.120 173 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 173 F C 2.227 177.921 175.800 -0.177 0.000 1.095 173 F CA 2.670 60.525 58.000 -0.241 0.000 1.249 173 F CB -0.676 38.182 39.000 -0.236 0.000 0.995 173 F HN 0.003 nan 8.300 nan 0.000 0.480 174 T N 1.295 115.915 114.554 0.111 0.000 2.821 174 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 174 T C 2.054 176.694 174.700 -0.099 0.000 1.046 174 T CA 1.566 63.688 62.100 0.036 0.000 1.139 174 T CB -0.363 68.585 68.868 0.133 0.000 0.871 174 T HN 0.246 nan 8.240 nan 0.000 0.454 175 L N 0.251 121.446 121.223 -0.046 0.000 2.072 175 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 175 L C 2.413 179.224 176.870 -0.098 0.000 1.079 175 L CA 0.867 55.687 54.840 -0.034 0.000 0.752 175 L CB -0.555 41.535 42.059 0.050 0.000 0.906 175 L HN 0.227 nan 8.230 nan 0.000 0.436 176 L N -0.528 120.576 121.223 -0.198 0.000 2.042 176 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 176 L C 2.697 179.394 176.870 -0.287 0.000 1.076 176 L CA 1.243 55.919 54.840 -0.272 0.000 0.749 176 L CB -0.388 41.382 42.059 -0.483 0.000 0.893 176 L HN 0.280 nan 8.230 nan 0.000 0.432 177 Q N -0.187 119.330 119.800 -0.471 0.000 2.079 177 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 177 Q C 2.204 178.008 176.000 -0.326 0.000 0.974 177 Q CA 1.793 57.322 55.803 -0.457 0.000 0.840 177 Q CB -0.175 28.133 28.738 -0.717 0.000 0.898 177 Q HN 0.450 nan 8.270 nan 0.000 0.430 178 A N -0.422 122.249 122.820 -0.249 0.000 1.902 178 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 178 A C 2.248 179.863 177.584 0.052 0.000 1.181 178 A CA 1.940 53.910 52.037 -0.112 0.000 0.623 178 A CB -1.208 17.756 19.000 -0.060 0.000 0.818 178 A HN 0.472 nan 8.150 nan 0.000 0.443 179 S N -0.614 115.105 115.700 0.032 0.000 2.368 179 S HA -0.198 4.271 4.470 -0.000 0.000 0.225 179 S C 1.921 176.631 174.600 0.184 0.000 1.030 179 S CA 1.597 59.862 58.200 0.107 0.000 0.999 179 S CB -0.436 62.796 63.200 0.055 0.000 0.844 179 S HN 0.579 nan 8.310 nan 0.000 0.459 180 E N -0.423 119.873 120.200 0.158 0.000 2.110 180 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 180 E C 1.857 178.694 176.600 0.396 0.000 0.988 180 E CA 1.114 57.661 56.400 0.245 0.000 0.804 180 E CB -0.310 29.548 29.700 0.262 0.000 0.745 180 E HN 0.635 nan 8.360 nan 0.000 0.458 181 Y N -0.023 120.419 120.300 0.236 0.000 2.145 181 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 181 Y C 2.231 178.219 175.900 0.146 0.000 1.145 181 Y CA 0.834 59.105 58.100 0.285 0.000 1.148 181 Y CB -1.195 37.437 38.460 0.287 0.000 0.981 181 Y HN 0.182 nan 8.280 nan 0.000 0.507 182 Y N 1.078 121.496 120.300 0.196 0.000 2.128 182 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 182 Y C 2.226 178.147 175.900 0.034 0.000 1.154 182 Y CA 1.887 60.035 58.100 0.080 0.000 1.149 182 Y CB 0.076 38.574 38.460 0.062 0.000 0.976 182 Y HN 0.051 nan 8.280 nan 0.000 0.505 183 E N 0.659 120.883 120.200 0.041 0.000 2.208 183 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 183 E C 0.865 177.387 176.600 -0.130 0.000 0.988 183 E CA 0.695 57.065 56.400 -0.051 0.000 0.828 183 E CB -0.594 29.141 29.700 0.058 0.000 0.763 183 E HN 0.395 nan 8.360 nan 0.000 0.478 184 A N 3.398 126.125 122.820 -0.154 0.000 2.520 184 A HA 0.099 4.419 4.320 -0.000 0.000 0.245 184 A C -1.192 176.151 177.584 -0.403 0.000 1.072 184 A CA -0.725 51.085 52.037 -0.378 0.000 0.761 184 A CB 0.132 18.744 19.000 -0.646 0.000 1.004 184 A HN -0.036 nan 8.150 nan 0.000 0.499 185 P HA 0.090 nan 4.420 nan 0.000 0.245 185 P C -0.134 177.118 177.300 -0.079 0.000 1.206 185 P CA 0.412 63.425 63.100 -0.145 0.000 0.781 185 P CB -0.136 31.555 31.700 -0.016 0.000 0.994 186 F N 0.114 120.052 119.950 -0.021 0.000 2.483 186 F HA 0.771 5.298 4.527 -0.000 0.000 0.329 186 F C 0.371 176.249 175.800 0.131 0.000 1.064 186 F CA -1.005 56.999 58.000 0.007 0.000 0.986 186 F CB 0.552 39.520 39.000 -0.054 0.000 1.218 186 F HN -0.242 nan 8.300 nan 0.000 0.484 187 T N -0.811 113.920 114.554 0.294 0.000 2.742 187 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 187 T C 0.483 175.330 174.700 0.244 0.000 1.025 187 T CA -0.624 61.524 62.100 0.079 0.000 1.020 187 T CB 1.323 70.140 68.868 -0.085 0.000 1.317 187 T HN 0.945 nan 8.240 nan 0.000 0.538 188 I N 1.077 121.615 120.570 -0.053 0.000 2.756 188 I HA -0.056 4.114 4.170 -0.000 0.000 0.262 188 I C 1.963 178.167 176.117 0.145 0.000 1.225 188 I CA 1.498 62.899 61.300 0.169 0.000 1.472 188 I CB -0.044 37.962 38.000 0.010 0.000 1.094 188 I HN 0.796 nan 8.210 nan 0.000 0.454 189 S N -1.581 114.163 115.700 0.074 0.000 2.575 189 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 189 S C 0.537 175.180 174.600 0.071 0.000 0.966 189 S CA -0.344 57.885 58.200 0.048 0.000 0.911 189 S CB -0.237 62.963 63.200 0.001 0.000 0.780 189 S HN 0.269 nan 8.310 nan 0.000 0.514 190 D N 3.087 123.564 120.400 0.128 0.000 2.845 190 D HA 0.459 5.099 4.640 -0.000 0.000 0.235 190 D C 1.264 177.626 176.300 0.104 0.000 1.158 190 D CA 0.770 54.836 54.000 0.108 0.000 0.990 190 D CB -0.070 40.819 40.800 0.148 0.000 1.094 190 D HN 0.548 nan 8.370 nan 0.000 0.486 191 G N -0.135 108.714 108.800 0.081 0.000 2.641 191 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 191 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 191 G C 1.076 176.058 174.900 0.137 0.000 1.315 191 G CA -0.190 44.960 45.100 0.082 0.000 0.907 191 G HN 0.355 nan 8.290 nan 0.000 0.572 192 V N -0.023 119.990 119.914 0.164 0.000 2.626 192 V HA -0.020 4.100 4.120 -0.000 0.000 0.252 192 V C 2.174 178.448 176.094 0.299 0.000 1.067 192 V CA 2.860 65.298 62.300 0.230 0.000 1.081 192 V CB -0.846 31.130 31.823 0.256 0.000 0.686 192 V HN 0.715 nan 8.190 nan 0.000 0.468 193 Y N 1.305 121.668 120.300 0.104 0.000 2.114 193 Y HA -0.077 4.473 4.550 -0.000 0.000 0.284 193 Y C 2.324 178.242 175.900 0.029 0.000 1.143 193 Y CA 2.225 60.311 58.100 -0.023 0.000 1.135 193 Y CB -0.801 37.337 38.460 -0.536 0.000 0.980 193 Y HN 0.250 nan 8.280 nan 0.000 0.499 194 G N -1.048 107.893 108.800 0.235 0.000 2.422 194 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 194 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 194 G C 1.744 176.848 174.900 0.340 0.000 1.146 194 G CA 1.106 46.425 45.100 0.365 0.000 0.769 194 G HN 0.464 nan 8.290 nan 0.000 0.547 195 S N 0.584 116.430 115.700 0.242 0.000 2.345 195 S HA -0.155 4.315 4.470 -0.000 0.000 0.220 195 S C 2.745 177.459 174.600 0.189 0.000 1.031 195 S CA 2.056 60.387 58.200 0.217 0.000 0.996 195 S CB -0.751 62.555 63.200 0.177 0.000 0.882 195 S HN 0.703 nan 8.310 nan 0.000 0.445 196 T N 0.266 114.921 114.554 0.170 0.000 2.821 196 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 196 T C 1.569 176.247 174.700 -0.038 0.000 1.046 196 T CA 0.958 63.136 62.100 0.131 0.000 1.139 196 T CB -0.767 68.257 68.868 0.260 0.000 0.871 196 T HN 0.246 nan 8.240 nan 0.000 0.454 197 F N 1.448 121.221 119.950 -0.295 0.000 2.025 197 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 197 F C 1.931 177.500 175.800 -0.386 0.000 1.132 197 F CA 1.482 59.179 58.000 -0.504 0.000 1.191 197 F CB -0.522 38.027 39.000 -0.752 0.000 0.963 197 F HN 0.131 nan 8.300 nan 0.000 0.481 198 F N -0.663 119.425 119.950 0.230 0.000 2.163 198 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 198 F C 2.261 178.067 175.800 0.010 0.000 1.094 198 F CA 1.204 59.260 58.000 0.094 0.000 1.290 198 F CB -0.874 38.154 39.000 0.047 0.000 1.017 198 F HN -0.226 nan 8.300 nan 0.000 0.483 199 V N 0.118 120.117 119.914 0.142 0.000 2.287 199 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 199 V C 2.552 178.565 176.094 -0.135 0.000 1.053 199 V CA 1.900 64.202 62.300 0.003 0.000 1.027 199 V CB -1.383 30.462 31.823 0.036 0.000 0.646 199 V HN 0.366 nan 8.190 nan 0.000 0.447 200 A N 0.865 123.569 122.820 -0.194 0.000 1.858 200 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 200 A C 2.491 180.103 177.584 0.048 0.000 1.190 200 A CA 2.680 54.600 52.037 -0.195 0.000 0.617 200 A CB -1.111 17.688 19.000 -0.334 0.000 0.827 200 A HN 0.639 nan 8.150 nan 0.000 0.443 201 T N -3.179 111.347 114.554 -0.046 0.000 2.995 201 T HA 0.134 4.484 4.350 -0.000 0.000 0.269 201 T C 1.714 176.672 174.700 0.431 0.000 1.091 201 T CA 1.428 63.650 62.100 0.202 0.000 1.128 201 T CB -0.355 68.527 68.868 0.023 0.000 0.891 201 T HN 0.381 nan 8.240 nan 0.000 0.492 202 G N -0.053 108.961 108.800 0.356 0.000 2.426 202 G HA2 0.091 4.051 3.960 -0.000 0.000 0.214 202 G HA3 0.091 4.051 3.960 -0.000 0.000 0.214 202 G C 1.104 176.165 174.900 0.268 0.000 1.156 202 G CA -0.064 45.264 45.100 0.381 0.000 0.802 202 G HN 0.446 nan 8.290 nan 0.000 0.534 203 F N 0.665 120.763 119.950 0.248 0.000 2.171 203 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 203 F C 2.462 178.668 175.800 0.676 0.000 1.090 203 F CA 1.312 59.510 58.000 0.331 0.000 1.293 203 F CB -0.410 38.560 39.000 -0.050 0.000 1.013 203 F HN 0.254 nan 8.300 nan 0.000 0.486 204 H N -0.174 119.347 119.070 0.751 0.000 2.321 204 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 204 H C 2.391 177.984 175.328 0.441 0.000 1.087 204 H CA 1.639 58.012 56.048 0.541 0.000 1.319 204 H CB -0.637 29.320 29.762 0.325 0.000 1.379 204 H HN 0.316 nan 8.280 nan 0.000 0.501 205 G N 1.613 110.639 108.800 0.377 0.000 2.446 205 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 205 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 205 G C 1.851 176.877 174.900 0.210 0.000 1.168 205 G CA 0.870 46.126 45.100 0.260 0.000 0.771 205 G HN 0.418 nan 8.290 nan 0.000 0.551 206 L N 0.424 121.816 121.223 0.282 0.000 2.013 206 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 206 L C 2.607 179.628 176.870 0.251 0.000 1.073 206 L CA 2.283 57.277 54.840 0.256 0.000 0.753 206 L CB -0.947 41.287 42.059 0.293 0.000 0.890 206 L HN 0.355 nan 8.230 nan 0.000 0.432 207 H N -1.823 117.440 119.070 0.322 0.000 2.456 207 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 207 H C 2.177 177.628 175.328 0.204 0.000 1.079 207 H CA 1.493 57.753 56.048 0.352 0.000 1.322 207 H CB -0.292 29.695 29.762 0.374 0.000 1.388 207 H HN 0.227 nan 8.280 nan 0.000 0.538 208 V N 0.300 120.245 119.914 0.051 0.000 2.358 208 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 208 V C 2.290 178.542 176.094 0.263 0.000 1.047 208 V CA 1.590 63.897 62.300 0.011 0.000 1.035 208 V CB -0.410 31.294 31.823 -0.197 0.000 0.658 208 V HN 0.384 nan 8.190 nan 0.000 0.452 209 I N -0.394 120.299 120.570 0.206 0.000 2.226 209 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 209 I C 2.279 178.515 176.117 0.197 0.000 1.100 209 I CA 1.752 63.163 61.300 0.185 0.000 1.374 209 I CB -0.261 37.822 38.000 0.138 0.000 1.057 209 I HN 0.232 nan 8.210 nan 0.000 0.413 210 I N 0.514 121.218 120.570 0.223 0.000 2.202 210 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 210 I C 2.666 178.954 176.117 0.286 0.000 1.091 210 I CA 1.640 63.060 61.300 0.200 0.000 1.368 210 I CB -0.859 37.258 38.000 0.195 0.000 1.058 210 I HN 0.258 nan 8.210 nan 0.000 0.410 211 G N -0.137 108.986 108.800 0.538 0.000 2.422 211 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 211 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 211 G C 1.760 176.871 174.900 0.351 0.000 1.146 211 G CA 0.915 46.426 45.100 0.685 0.000 0.769 211 G HN 0.338 nan 8.290 nan 0.000 0.547 212 S N 0.356 116.221 115.700 0.276 0.000 2.359 212 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 212 S C 2.567 177.167 174.600 -0.001 0.000 1.035 212 S CA 1.769 59.955 58.200 -0.023 0.000 1.018 212 S CB -0.532 62.700 63.200 0.054 0.000 0.876 212 S HN 0.457 nan 8.310 nan 0.000 0.448 213 T N 2.148 116.754 114.554 0.086 0.000 2.720 213 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 213 T C 1.445 176.218 174.700 0.122 0.000 1.037 213 T CA 1.078 63.231 62.100 0.088 0.000 1.144 213 T CB -0.390 68.529 68.868 0.085 0.000 0.864 213 T HN 0.318 nan 8.240 nan 0.000 0.444 214 F N 1.849 121.744 119.950 -0.091 0.000 2.102 214 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 214 F C 1.975 177.689 175.800 -0.144 0.000 1.105 214 F CA 0.620 58.518 58.000 -0.171 0.000 1.239 214 F CB -1.021 37.834 39.000 -0.241 0.000 0.991 214 F HN 0.109 nan 8.300 nan 0.000 0.474 215 L N -0.325 120.844 121.223 -0.089 0.000 2.079 215 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 215 L C 2.518 179.354 176.870 -0.057 0.000 1.081 215 L CA 1.264 55.968 54.840 -0.228 0.000 0.752 215 L CB -0.696 41.091 42.059 -0.454 0.000 0.896 215 L HN 0.082 nan 8.230 nan 0.000 0.433 216 I N -0.970 119.599 120.570 -0.002 0.000 2.226 216 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 216 I C 2.472 178.743 176.117 0.256 0.000 1.100 216 I CA 0.929 62.282 61.300 0.089 0.000 1.374 216 I CB -0.322 37.742 38.000 0.106 0.000 1.057 216 I HN 0.012 nan 8.210 nan 0.000 0.413 217 V N 0.508 120.567 119.914 0.241 0.000 2.332 217 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 217 V C 2.596 178.826 176.094 0.226 0.000 1.055 217 V CA 2.033 64.488 62.300 0.260 0.000 1.038 217 V CB -0.729 31.223 31.823 0.213 0.000 0.651 217 V HN 0.580 nan 8.190 nan 0.000 0.450 218 C N -0.821 118.604 119.300 0.208 0.000 2.440 218 C HA -0.125 4.335 4.460 -0.000 0.000 0.278 218 C C 2.523 177.644 174.990 0.219 0.000 1.295 218 C CA 0.753 59.941 59.018 0.284 0.000 1.738 218 C CB -1.264 26.612 27.740 0.227 0.000 1.987 218 C HN 0.631 nan 8.230 nan 0.000 0.492 219 F N 0.920 120.839 119.950 -0.051 0.000 2.126 219 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 219 F C 1.927 177.520 175.800 -0.345 0.000 1.096 219 F CA 1.776 59.637 58.000 -0.231 0.000 1.255 219 F CB -0.419 38.349 39.000 -0.386 0.000 0.997 219 F HN 0.160 nan 8.300 nan 0.000 0.479 220 F N 0.323 120.307 119.950 0.058 0.000 2.293 220 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 220 F C 2.395 178.005 175.800 -0.316 0.000 1.089 220 F CA 0.976 58.921 58.000 -0.092 0.000 1.377 220 F CB -0.697 38.321 39.000 0.029 0.000 1.051 220 F HN -0.186 nan 8.300 nan 0.000 0.511 221 R N -0.244 120.109 120.500 -0.245 0.000 2.096 221 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 221 R C 2.104 177.928 176.300 -0.793 0.000 1.127 221 R CA 1.459 57.106 56.100 -0.755 0.000 0.968 221 R CB -0.499 29.327 30.300 -0.790 0.000 0.861 221 R HN 0.222 nan 8.270 nan 0.000 0.440 222 Q N 1.288 120.772 119.800 -0.527 0.000 2.079 222 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 222 Q C 1.961 177.609 176.000 -0.587 0.000 0.974 222 Q CA 1.349 56.905 55.803 -0.412 0.000 0.840 222 Q CB -0.275 28.319 28.738 -0.240 0.000 0.898 222 Q HN 0.320 nan 8.270 nan 0.000 0.430 223 L N 0.059 120.903 121.223 -0.633 0.000 2.081 223 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 223 L C 1.720 178.297 176.870 -0.490 0.000 1.080 223 L CA 1.647 56.134 54.840 -0.588 0.000 0.754 223 L CB -0.213 41.605 42.059 -0.402 0.000 0.893 223 L HN 0.243 nan 8.230 nan 0.000 0.433 224 K N -0.887 119.316 120.400 -0.330 0.000 2.417 224 K HA 0.049 4.369 4.320 -0.000 0.000 0.196 224 K C -0.221 176.523 176.600 0.240 0.000 1.023 224 K CA -0.141 56.133 56.287 -0.022 0.000 1.122 224 K CB 0.288 32.726 32.500 -0.104 0.000 0.850 224 K HN 0.046 nan 8.250 nan 0.000 0.521 225 F N -0.720 119.171 119.950 -0.098 0.000 3.018 225 F HA -0.311 4.216 4.527 -0.000 0.000 0.287 225 F C 0.930 176.762 175.800 0.054 0.000 0.813 225 F CA 0.499 58.486 58.000 -0.021 0.000 1.209 225 F CB -2.735 36.274 39.000 0.015 0.000 1.321 225 F HN 0.415 nan 8.300 nan 0.000 0.477 226 H N -1.762 117.219 119.070 -0.148 0.000 2.387 226 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 226 H C 0.760 175.993 175.328 -0.158 0.000 1.090 226 H CA 0.685 56.585 56.048 -0.246 0.000 1.332 226 H CB 0.071 29.515 29.762 -0.530 0.000 1.386 226 H HN 0.084 nan 8.280 nan 0.000 0.516 227 F N 1.830 121.856 119.950 0.128 0.000 2.410 227 F HA 0.124 4.651 4.527 -0.000 0.000 0.348 227 F C 1.168 177.029 175.800 0.101 0.000 1.106 227 F CA -0.903 57.154 58.000 0.094 0.000 1.163 227 F CB 0.873 39.879 39.000 0.010 0.000 1.129 227 F HN -0.042 nan 8.300 nan 0.000 0.516 228 T N -1.782 112.979 114.554 0.346 0.000 2.884 228 T HA 0.286 4.636 4.350 -0.000 0.000 0.277 228 T C 1.117 175.993 174.700 0.295 0.000 0.976 228 T CA -0.082 62.170 62.100 0.254 0.000 0.956 228 T CB 1.095 70.082 68.868 0.199 0.000 1.113 228 T HN 0.515 nan 8.240 nan 0.000 0.554 229 S N -0.488 115.332 115.700 0.200 0.000 2.561 229 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 229 S C 1.361 176.118 174.600 0.261 0.000 0.977 229 S CA 0.136 58.440 58.200 0.173 0.000 0.926 229 S CB -0.467 62.785 63.200 0.087 0.000 0.769 229 S HN 0.736 nan 8.310 nan 0.000 0.533 230 N N 0.461 119.293 118.700 0.221 0.000 2.317 230 N HA 0.073 4.813 4.740 -0.000 0.000 0.199 230 N C -0.749 174.722 175.510 -0.064 0.000 1.145 230 N CA 0.139 53.243 53.050 0.089 0.000 0.882 230 N CB 0.611 39.143 38.487 0.076 0.000 1.113 230 N HN 0.611 nan 8.380 nan 0.000 0.486 231 H N 0.584 119.627 119.070 -0.045 0.000 2.860 231 H HA 0.204 4.760 4.556 -0.000 0.000 0.312 231 H C -0.758 174.615 175.328 0.074 0.000 0.995 231 H CA -0.403 55.605 56.048 -0.067 0.000 1.311 231 H CB 0.130 29.922 29.762 0.051 0.000 1.478 231 H HN 0.194 nan 8.280 nan 0.000 0.508 232 H N 4.286 123.597 119.070 0.401 0.000 3.225 232 H HA -0.044 4.512 4.556 -0.000 0.000 0.205 232 H C -0.624 174.754 175.328 0.083 0.000 1.314 232 H CA -0.463 55.690 56.048 0.175 0.000 1.336 232 H CB -1.095 28.505 29.762 -0.269 0.000 2.276 232 H HN 0.562 nan 8.280 nan 0.000 0.535 233 F N 2.535 122.603 119.950 0.196 0.000 2.186 233 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 233 F C 2.300 178.080 175.800 -0.033 0.000 1.090 233 F CA 1.735 59.752 58.000 0.028 0.000 1.307 233 F CB 0.013 39.066 39.000 0.087 0.000 1.019 233 F HN 0.445 nan 8.300 nan 0.000 0.489 234 G N 0.336 109.114 108.800 -0.037 0.000 2.513 234 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.219 234 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.219 234 G C 1.591 176.229 174.900 -0.437 0.000 1.160 234 G CA 1.166 46.228 45.100 -0.063 0.000 0.767 234 G HN 0.496 nan 8.290 nan 0.000 0.571 235 F N 1.400 120.989 119.950 -0.602 0.000 2.146 235 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 235 F C 2.701 178.025 175.800 -0.793 0.000 1.096 235 F CA 1.979 59.514 58.000 -0.775 0.000 1.275 235 F CB -0.125 38.268 39.000 -1.012 0.000 1.008 235 F HN 0.246 nan 8.300 nan 0.000 0.480 236 E N 0.406 120.171 120.200 -0.725 0.000 2.038 236 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 236 E C 2.411 178.081 176.600 -1.550 0.000 1.000 236 E CA 1.156 56.910 56.400 -1.077 0.000 0.803 236 E CB -0.554 28.631 29.700 -0.859 0.000 0.750 236 E HN 0.508 nan 8.360 nan 0.000 0.448 237 A N 1.481 123.342 122.820 -1.599 0.000 1.917 237 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 237 A C 2.377 179.577 177.584 -0.639 0.000 1.182 237 A CA 2.135 53.531 52.037 -1.068 0.000 0.633 237 A CB -0.710 17.783 19.000 -0.845 0.000 0.819 237 A HN 0.327 nan 8.150 nan 0.000 0.448 238 A N -0.599 121.517 122.820 -1.173 0.000 1.929 238 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 238 A C 2.478 179.726 177.584 -0.561 0.000 1.176 238 A CA 1.780 53.103 52.037 -1.189 0.000 0.628 238 A CB -0.902 16.963 19.000 -1.891 0.000 0.816 238 A HN 1.052 nan 8.150 nan 0.000 0.444 239 A N -0.763 121.584 122.820 -0.788 0.000 1.877 239 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 239 A C 1.982 179.570 177.584 0.007 0.000 1.186 239 A CA 1.542 53.263 52.037 -0.527 0.000 0.620 239 A CB -0.813 17.759 19.000 -0.712 0.000 0.822 239 A HN 0.720 nan 8.150 nan 0.000 0.443 240 W N -1.466 119.806 121.300 -0.046 0.000 2.355 240 W HA -0.115 4.545 4.660 -0.000 0.000 0.309 240 W C 2.175 178.848 176.519 0.257 0.000 1.206 240 W CA 0.676 58.116 57.345 0.158 0.000 1.284 240 W CB -1.707 27.838 29.460 0.142 0.000 1.145 240 W HN 0.526 nan 8.180 nan 0.000 0.502 241 Y N -0.712 119.830 120.300 0.403 0.000 2.151 241 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 241 Y C 2.620 178.785 175.900 0.442 0.000 1.166 241 Y CA 2.247 60.620 58.100 0.454 0.000 1.163 241 Y CB -0.870 37.854 38.460 0.441 0.000 0.974 241 Y HN -0.013 nan 8.280 nan 0.000 0.511 242 W N -0.167 121.219 121.300 0.144 0.000 2.381 242 W HA -0.236 4.424 4.660 -0.000 0.000 0.301 242 W C 2.046 178.523 176.519 -0.069 0.000 1.205 242 W CA 1.955 59.270 57.345 -0.050 0.000 1.285 242 W CB -0.377 28.949 29.460 -0.223 0.000 1.133 242 W HN 0.235 nan 8.180 nan 0.000 0.521 243 H N -0.684 118.470 119.070 0.139 0.000 2.423 243 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 243 H C 1.950 177.273 175.328 -0.008 0.000 1.075 243 H CA 1.632 57.709 56.048 0.049 0.000 1.342 243 H CB -1.135 28.715 29.762 0.147 0.000 1.395 243 H HN 0.294 nan 8.280 nan 0.000 0.530 244 F N 1.186 121.142 119.950 0.010 0.000 2.075 244 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 244 F C 2.286 177.958 175.800 -0.214 0.000 1.113 244 F CA 0.967 58.905 58.000 -0.104 0.000 1.218 244 F CB -0.593 38.318 39.000 -0.149 0.000 0.984 244 F HN -0.163 nan 8.300 nan 0.000 0.472 245 V N 0.941 120.416 119.914 -0.731 0.000 2.380 245 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 245 V C 2.116 177.899 176.094 -0.518 0.000 1.063 245 V CA 2.397 64.216 62.300 -0.801 0.000 1.055 245 V CB -0.803 30.574 31.823 -0.743 0.000 0.657 245 V HN 0.481 nan 8.190 nan 0.000 0.455 246 D N -0.399 119.708 120.400 -0.489 0.000 2.123 246 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 246 D C 2.047 178.289 176.300 -0.098 0.000 0.976 246 D CA 1.211 55.045 54.000 -0.276 0.000 0.831 246 D CB -0.019 40.656 40.800 -0.209 0.000 0.974 246 D HN 0.256 nan 8.370 nan 0.000 0.469 247 V N 0.119 119.972 119.914 -0.102 0.000 2.307 247 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 247 V C 2.761 178.871 176.094 0.026 0.000 1.045 247 V CA 1.210 63.516 62.300 0.010 0.000 1.024 247 V CB -0.454 31.409 31.823 0.066 0.000 0.651 247 V HN 0.095 nan 8.190 nan 0.000 0.449 248 V N -0.185 119.576 119.914 -0.255 0.000 2.278 248 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 248 V C 2.141 178.133 176.094 -0.169 0.000 1.062 248 V CA 2.738 64.842 62.300 -0.326 0.000 1.038 248 V CB -0.854 30.463 31.823 -0.845 0.000 0.646 248 V HN 0.829 nan 8.190 nan 0.000 0.447 249 W N 0.341 121.384 121.300 -0.428 0.000 2.358 249 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 249 W C 2.117 178.572 176.519 -0.105 0.000 1.208 249 W CA 1.540 58.587 57.345 -0.497 0.000 1.274 249 W CB -0.198 28.994 29.460 -0.447 0.000 1.138 249 W HN 0.251 nan 8.180 nan 0.000 0.515 250 L N -0.293 120.848 121.223 -0.136 0.000 2.083 250 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 250 L C 2.502 179.257 176.870 -0.192 0.000 1.083 250 L CA 1.407 56.143 54.840 -0.174 0.000 0.752 250 L CB -1.101 40.897 42.059 -0.103 0.000 0.899 250 L HN -0.120 nan 8.230 nan 0.000 0.433 251 F N -0.080 119.775 119.950 -0.158 0.000 2.146 251 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 251 F C 2.280 178.132 175.800 0.086 0.000 1.096 251 F CA 1.151 59.086 58.000 -0.108 0.000 1.275 251 F CB -0.317 38.476 39.000 -0.346 0.000 1.008 251 F HN -0.082 nan 8.300 nan 0.000 0.480 252 L N -1.470 119.872 121.223 0.199 0.000 2.046 252 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 252 L C 2.331 179.094 176.870 -0.178 0.000 1.077 252 L CA 1.404 56.200 54.840 -0.073 0.000 0.747 252 L CB -0.886 40.985 42.059 -0.314 0.000 0.896 252 L HN 0.157 nan 8.230 nan 0.000 0.432 253 Y N 0.147 120.096 120.300 -0.586 0.000 2.145 253 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 253 Y C 2.387 178.312 175.900 0.042 0.000 1.145 253 Y CA 1.655 59.482 58.100 -0.456 0.000 1.148 253 Y CB -0.330 37.724 38.460 -0.678 0.000 0.981 253 Y HN -0.166 nan 8.280 nan 0.000 0.507 254 V N -0.702 119.227 119.914 0.025 0.000 2.358 254 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 254 V C 2.338 178.492 176.094 0.101 0.000 1.047 254 V CA 2.056 64.415 62.300 0.097 0.000 1.035 254 V CB -0.767 31.057 31.823 0.002 0.000 0.658 254 V HN 0.412 nan 8.190 nan 0.000 0.452 255 S N -0.009 115.760 115.700 0.115 0.000 2.329 255 S HA -0.001 4.469 4.470 -0.000 0.000 0.215 255 S C 1.870 176.463 174.600 -0.011 0.000 1.031 255 S CA 1.571 59.857 58.200 0.143 0.000 0.985 255 S CB -0.222 63.100 63.200 0.204 0.000 0.917 255 S HN 0.450 nan 8.310 nan 0.000 0.441 256 I N -0.495 119.837 120.570 -0.396 0.000 2.339 256 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 256 I C 2.044 178.078 176.117 -0.139 0.000 1.096 256 I CA 1.194 62.106 61.300 -0.647 0.000 1.408 256 I CB -0.304 37.112 38.000 -0.973 0.000 1.092 256 I HN 0.244 nan 8.210 nan 0.000 0.423 257 Y N -0.749 119.497 120.300 -0.089 0.000 2.269 257 Y HA -0.188 4.362 4.550 -0.000 0.000 0.294 257 Y C 2.267 178.204 175.900 0.062 0.000 1.120 257 Y CA 1.298 59.407 58.100 0.015 0.000 1.159 257 Y CB -0.262 38.142 38.460 -0.094 0.000 1.024 257 Y HN 0.240 nan 8.280 nan 0.000 0.532 258 W N -0.744 120.501 121.300 -0.090 0.000 2.651 258 W HA -0.101 4.559 4.660 -0.000 0.000 0.311 258 W C 2.106 178.690 176.519 0.108 0.000 1.114 258 W CA 0.326 57.623 57.345 -0.079 0.000 1.490 258 W CB -1.468 27.840 29.460 -0.253 0.000 1.182 258 W HN 0.229 nan 8.180 nan 0.000 0.495 259 W N 1.562 122.880 121.300 0.029 0.000 2.392 259 W HA 0.026 4.686 4.660 -0.000 0.000 0.279 259 W C 1.987 178.606 176.519 0.167 0.000 1.225 259 W CA 2.568 59.893 57.345 -0.033 0.000 1.233 259 W CB -0.573 28.853 29.460 -0.057 0.000 1.122 259 W HN 0.017 nan 8.180 nan 0.000 0.561 260 G N 0.144 109.194 108.800 0.416 0.000 3.233 260 G HA2 0.159 4.119 3.960 -0.000 0.000 0.227 260 G HA3 0.159 4.119 3.960 -0.000 0.000 0.227 260 G C 0.217 175.390 174.900 0.456 0.000 1.175 260 G CA 0.332 45.727 45.100 0.493 0.000 0.781 260 G HN 0.201 nan 8.290 nan 0.000 0.542 261 S N 0.000 115.840 115.700 0.233 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.292 58.200 0.154 0.000 1.107 261 S CB 0.000 63.308 63.200 0.179 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517