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 3oac_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKSS KELGKTAGKD LVADKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 F N 4.001 123.975 119.950 0.039 0.000 2.402 2 F HA 0.555 5.082 4.527 0.001 0.000 0.355 2 F C -0.285 175.531 175.800 0.027 0.000 1.123 2 F CA -0.647 57.367 58.000 0.023 0.000 1.021 2 F CB 0.879 39.888 39.000 0.016 0.000 1.160 2 F HN 0.685 nan 8.300 nan 0.000 0.451 3 D N 6.668 126.697 120.400 -0.619 0.000 2.558 3 D HA 0.057 4.697 4.640 0.001 0.000 0.221 3 D C 1.156 177.000 176.300 -0.760 0.000 1.143 3 D CA -0.274 53.339 54.000 -0.645 0.000 1.010 3 D CB -0.320 40.217 40.800 -0.439 0.000 1.068 3 D HN 0.419 nan 8.370 nan 0.000 0.511 4 F N 0.689 120.415 119.950 -0.373 0.000 2.087 4 F HA -0.190 4.337 4.527 0.001 0.000 0.299 4 F C 1.678 177.433 175.800 -0.076 0.000 1.100 4 F CA 0.788 58.689 58.000 -0.164 0.000 1.226 4 F CB -0.780 38.247 39.000 0.045 0.000 0.983 4 F HN 0.104 nan 8.300 nan 0.000 0.479 5 D N 1.059 121.307 120.400 -0.253 0.000 2.108 5 D HA -0.131 4.510 4.640 0.001 0.000 0.190 5 D C 2.607 178.828 176.300 -0.133 0.000 0.995 5 D CA 1.933 55.842 54.000 -0.151 0.000 0.834 5 D CB -1.179 39.467 40.800 -0.257 0.000 0.967 5 D HN 0.372 nan 8.370 nan 0.000 0.446 6 G N -0.677 108.004 108.800 -0.197 0.000 2.476 6 G HA2 -0.351 3.609 3.960 0.001 0.000 0.218 6 G HA3 -0.351 3.609 3.960 0.001 0.000 0.218 6 G C 1.583 176.425 174.900 -0.096 0.000 1.164 6 G CA 1.198 46.211 45.100 -0.146 0.000 0.768 6 G HN 0.328 nan 8.290 nan 0.000 0.560 7 Y N 1.149 121.313 120.300 -0.226 0.000 2.030 7 Y HA -0.226 4.324 4.550 0.001 0.000 0.274 7 Y C 3.035 178.893 175.900 -0.071 0.000 1.153 7 Y CA 2.454 60.470 58.100 -0.140 0.000 1.115 7 Y CB -0.348 38.016 38.460 -0.159 0.000 0.969 7 Y HN 0.184 nan 8.280 nan 0.000 0.488 8 M N -0.537 119.065 119.600 0.004 0.000 2.144 8 M HA -0.254 4.227 4.480 0.001 0.000 0.260 8 M C 2.249 178.459 176.300 -0.149 0.000 1.067 8 M CA 1.808 57.042 55.300 -0.109 0.000 1.095 8 M CB -0.573 31.960 32.600 -0.112 0.000 1.365 8 M HN 0.436 nan 8.290 nan 0.000 0.406 9 L N 0.175 121.326 121.223 -0.120 0.000 2.012 9 L HA -0.234 4.107 4.340 0.001 0.000 0.210 9 L C 2.756 179.555 176.870 -0.118 0.000 1.073 9 L CA 1.791 56.570 54.840 -0.103 0.000 0.748 9 L CB -0.361 41.645 42.059 -0.089 0.000 0.891 9 L HN 0.221 nan 8.230 nan 0.000 0.431 10 R N -0.697 119.710 120.500 -0.155 0.000 2.066 10 R HA -0.144 4.197 4.340 0.001 0.000 0.232 10 R C 2.198 178.387 176.300 -0.185 0.000 1.131 10 R CA 1.175 57.181 56.100 -0.155 0.000 0.955 10 R CB -0.037 30.169 30.300 -0.157 0.000 0.851 10 R HN 0.155 nan 8.270 nan 0.000 0.432 11 K N 0.705 120.930 120.400 -0.291 0.000 2.057 11 K HA -0.047 4.274 4.320 0.001 0.000 0.207 11 K C 2.086 178.604 176.600 -0.137 0.000 1.049 11 K CA 1.411 57.551 56.287 -0.245 0.000 0.931 11 K CB -0.684 31.603 32.500 -0.356 0.000 0.714 11 K HN 0.297 nan 8.250 nan 0.000 0.440 12 A N 2.232 124.981 122.820 -0.119 0.000 1.892 12 A HA -0.239 4.082 4.320 0.001 0.000 0.218 12 A C 2.288 179.842 177.584 -0.050 0.000 1.188 12 A CA 2.173 54.172 52.037 -0.063 0.000 0.631 12 A CB -0.512 18.459 19.000 -0.050 0.000 0.822 12 A HN 0.375 nan 8.150 nan 0.000 0.447 13 K N -0.751 119.614 120.400 -0.059 0.000 2.097 13 K HA -0.119 4.201 4.320 0.001 0.000 0.206 13 K C 2.316 178.893 176.600 -0.039 0.000 1.049 13 K CA 1.492 57.752 56.287 -0.044 0.000 0.933 13 K CB -0.192 32.279 32.500 -0.048 0.000 0.717 13 K HN 0.419 nan 8.250 nan 0.000 0.442 14 S N -0.212 115.458 115.700 -0.050 0.000 2.371 14 S HA -0.066 4.404 4.470 0.001 0.000 0.224 14 S C 1.813 176.398 174.600 -0.026 0.000 1.029 14 S CA 1.000 59.177 58.200 -0.039 0.000 0.978 14 S CB -0.019 63.150 63.200 -0.052 0.000 0.833 14 S HN 0.184 nan 8.310 nan 0.000 0.466 15 V N 3.107 123.003 119.914 -0.030 0.000 2.295 15 V HA -0.148 3.972 4.120 0.001 0.000 0.246 15 V C 2.198 178.287 176.094 -0.009 0.000 1.049 15 V CA 1.706 63.997 62.300 -0.016 0.000 1.024 15 V CB -0.786 31.027 31.823 -0.016 0.000 0.648 15 V HN 0.480 nan 8.190 nan 0.000 0.447 16 N N 0.188 118.881 118.700 -0.011 0.000 2.149 16 N HA -0.185 4.555 4.740 0.001 0.000 0.188 16 N C 1.857 177.364 175.510 -0.006 0.000 1.019 16 N CA 1.257 54.303 53.050 -0.006 0.000 0.857 16 N CB -0.319 38.163 38.487 -0.007 0.000 0.997 16 N HN 0.469 nan 8.380 nan 0.000 0.426 17 K N 0.896 121.291 120.400 -0.008 0.000 2.097 17 K HA -0.003 4.318 4.320 0.001 0.000 0.206 17 K C 1.856 178.457 176.600 0.003 0.000 1.049 17 K CA 1.088 57.373 56.287 -0.004 0.000 0.933 17 K CB 0.009 32.505 32.500 -0.006 0.000 0.717 17 K HN 0.103 nan 8.250 nan 0.000 0.442 18 A N 1.274 124.097 122.820 0.005 0.000 1.897 18 A HA -0.079 4.242 4.320 0.001 0.000 0.215 18 A C 2.140 179.726 177.584 0.003 0.000 1.181 18 A CA 0.895 52.942 52.037 0.016 0.000 0.620 18 A CB -0.510 18.507 19.000 0.028 0.000 0.821 18 A HN 0.233 nan 8.150 nan 0.000 0.443 19 L N -0.241 120.979 121.223 -0.006 0.000 1.990 19 L HA -0.269 4.072 4.340 0.001 0.000 0.213 19 L C 2.715 179.579 176.870 -0.009 0.000 1.072 19 L CA 2.066 56.897 54.840 -0.015 0.000 0.755 19 L CB -0.735 41.321 42.059 -0.006 0.000 0.889 19 L HN 0.642 nan 8.230 nan 0.000 0.432 20 E N 1.003 121.202 120.200 -0.002 0.000 2.118 20 E HA -0.235 4.115 4.350 0.001 0.000 0.195 20 E C 1.963 178.564 176.600 0.002 0.000 0.992 20 E CA 1.737 58.137 56.400 0.000 0.000 0.804 20 E CB -0.241 29.460 29.700 0.001 0.000 0.741 20 E HN 0.379 nan 8.360 nan 0.000 0.458 21 A N 0.771 123.595 122.820 0.007 0.000 1.929 21 A HA 0.174 4.494 4.320 0.001 0.000 0.216 21 A C 2.465 180.066 177.584 0.029 0.000 1.176 21 A CA 1.740 53.788 52.037 0.019 0.000 0.628 21 A CB -0.868 18.149 19.000 0.030 0.000 0.816 21 A HN 0.461 nan 8.150 nan 0.000 0.444 22 A N -0.875 121.951 122.820 0.010 0.000 1.929 22 A HA 0.262 4.583 4.320 0.001 0.000 0.216 22 A C 0.886 178.518 177.584 0.080 0.000 1.176 22 A CA 1.186 53.234 52.037 0.018 0.000 0.628 22 A CB -0.247 18.605 19.000 -0.246 0.000 0.816 22 A HN 0.394 nan 8.150 nan 0.000 0.444 23 V N 2.439 122.353 119.914 0.001 0.000 2.257 23 V HA 0.221 4.342 4.120 0.001 0.000 0.269 23 V C -0.655 175.409 176.094 -0.050 0.000 1.040 23 V CA -0.643 61.614 62.300 -0.072 0.000 0.813 23 V CB 0.801 32.593 31.823 -0.053 0.000 1.065 23 V HN 0.452 nan 8.190 nan 0.000 0.457 24 Q N 3.014 122.767 119.800 -0.080 0.000 2.212 24 Q HA 0.535 4.876 4.340 0.001 0.000 0.238 24 Q C -0.183 175.728 176.000 -0.148 0.000 0.955 24 Q CA -0.729 55.022 55.803 -0.086 0.000 0.906 24 Q CB 1.705 30.388 28.738 -0.091 0.000 1.215 24 Q HN 0.433 nan 8.270 nan 0.000 0.478 25 M N 2.089 121.614 119.600 -0.124 0.000 2.200 25 M HA 0.193 4.673 4.480 0.001 0.000 0.355 25 M C 0.040 176.170 176.300 -0.284 0.000 1.283 25 M CA 0.612 55.817 55.300 -0.158 0.000 1.124 25 M CB -0.127 32.437 32.600 -0.061 0.000 1.625 25 M HN 0.551 nan 8.290 nan 0.000 0.463 26 K N 1.431 121.536 120.400 -0.492 0.000 2.615 26 K HA 0.444 4.764 4.320 0.001 0.000 0.291 26 K C -1.166 175.246 176.600 -0.313 0.000 1.017 26 K CA -1.004 55.035 56.287 -0.412 0.000 0.882 26 K CB 1.391 33.619 32.500 -0.453 0.000 1.522 26 K HN 0.360 nan 8.250 nan 0.000 0.412 27 E N 1.536 121.659 120.200 -0.128 0.000 2.360 27 E HA 0.158 4.508 4.350 0.001 0.000 0.269 27 E C -2.162 174.495 176.600 0.096 0.000 1.022 27 E CA -1.528 54.868 56.400 -0.006 0.000 0.887 27 E CB 0.444 30.141 29.700 -0.004 0.000 0.990 27 E HN 0.356 nan 8.360 nan 0.000 0.426 28 P HA 0.131 nan 4.420 nan 0.000 0.281 28 P C 0.746 178.141 177.300 0.160 0.000 1.286 28 P CA -0.135 63.027 63.100 0.104 0.000 0.772 28 P CB 0.497 32.227 31.700 0.050 0.000 0.862 29 L N 1.497 122.774 121.223 0.090 0.000 2.089 29 L HA -0.279 4.061 4.340 0.001 0.000 0.213 29 L C 2.075 178.992 176.870 0.078 0.000 1.079 29 L CA 1.648 56.535 54.840 0.079 0.000 0.758 29 L CB -0.501 41.584 42.059 0.043 0.000 0.891 29 L HN 0.316 nan 8.230 nan 0.000 0.433 30 K N -0.242 120.187 120.400 0.047 0.000 2.103 30 K HA -0.036 4.284 4.320 0.001 0.000 0.204 30 K C 1.894 178.408 176.600 -0.143 0.000 1.052 30 K CA 0.909 57.200 56.287 0.007 0.000 0.945 30 K CB -0.174 32.352 32.500 0.043 0.000 0.722 30 K HN 0.055 nan 8.250 nan 0.000 0.443 31 I N 0.516 121.011 120.570 -0.125 0.000 2.179 31 I HA -0.249 3.921 4.170 0.001 0.000 0.242 31 I C 1.832 177.767 176.117 -0.303 0.000 1.088 31 I CA 1.681 62.835 61.300 -0.243 0.000 1.357 31 I CB -1.161 36.688 38.000 -0.251 0.000 1.051 31 I HN 0.274 nan 8.210 nan 0.000 0.409 32 H N 0.119 119.100 119.070 -0.148 0.000 2.389 32 H HA -0.119 4.437 4.556 0.001 0.000 0.299 32 H C 2.258 177.511 175.328 -0.125 0.000 1.081 32 H CA 1.481 57.445 56.048 -0.139 0.000 1.345 32 H CB 0.036 29.730 29.762 -0.113 0.000 1.393 32 H HN 0.357 nan 8.280 nan 0.000 0.520 33 E N -0.066 120.135 120.200 0.002 0.000 2.051 33 E HA -0.204 4.147 4.350 0.001 0.000 0.192 33 E C 2.429 178.948 176.600 -0.136 0.000 0.991 33 E CA 1.141 57.556 56.400 0.025 0.000 0.799 33 E CB -0.033 29.755 29.700 0.146 0.000 0.748 33 E HN 0.321 nan 8.360 nan 0.000 0.449 34 S N -0.058 115.230 115.700 -0.687 0.000 2.368 34 S HA -0.200 4.271 4.470 0.001 0.000 0.225 34 S C 2.043 176.448 174.600 -0.325 0.000 1.030 34 S CA 1.415 58.943 58.200 -1.121 0.000 0.999 34 S CB -0.141 62.155 63.200 -1.507 0.000 0.844 34 S HN 0.187 nan 8.310 nan 0.000 0.459 35 M N 0.674 120.135 119.600 -0.232 0.000 2.065 35 M HA -0.104 4.376 4.480 0.001 0.000 0.259 35 M C 2.481 178.771 176.300 -0.017 0.000 1.069 35 M CA 1.920 57.152 55.300 -0.114 0.000 1.110 35 M CB -0.371 32.145 32.600 -0.139 0.000 1.328 35 M HN 0.248 nan 8.290 nan 0.000 0.405 36 R N -1.212 119.296 120.500 0.013 0.000 2.152 36 R HA -0.179 4.161 4.340 0.001 0.000 0.232 36 R C 2.121 178.496 176.300 0.125 0.000 1.117 36 R CA 1.508 57.642 56.100 0.058 0.000 0.981 36 R CB -0.667 29.669 30.300 0.061 0.000 0.870 36 R HN 0.418 nan 8.270 nan 0.000 0.451 37 Y N 1.110 121.438 120.300 0.048 0.000 2.128 37 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 37 Y C 2.150 178.098 175.900 0.080 0.000 1.154 37 Y CA 1.968 60.144 58.100 0.127 0.000 1.149 37 Y CB -0.006 38.649 38.460 0.325 0.000 0.976 37 Y HN -0.076 nan 8.280 nan 0.000 0.505 38 S N -0.355 115.466 115.700 0.202 0.000 2.439 38 S HA -0.049 4.422 4.470 0.001 0.000 0.224 38 S C 1.678 176.279 174.600 0.002 0.000 1.029 38 S CA 0.823 59.068 58.200 0.075 0.000 0.946 38 S CB -0.288 62.985 63.200 0.122 0.000 0.797 38 S HN 0.409 nan 8.310 nan 0.000 0.504 39 L N 1.232 122.462 121.223 0.012 0.000 2.179 39 L HA 0.257 4.598 4.340 0.001 0.000 0.208 39 L C 1.224 178.091 176.870 -0.004 0.000 1.096 39 L CA 1.521 56.360 54.840 -0.002 0.000 0.779 39 L CB -0.183 41.877 42.059 0.002 0.000 0.922 39 L HN 0.239 nan 8.230 nan 0.000 0.443 40 L N -1.194 120.023 121.223 -0.008 0.000 2.728 40 L HA 0.320 4.660 4.340 0.001 0.000 0.238 40 L C 2.097 178.945 176.870 -0.037 0.000 1.143 40 L CA 0.383 55.215 54.840 -0.013 0.000 0.937 40 L CB -0.484 41.574 42.059 -0.003 0.000 1.225 40 L HN 0.128 nan 8.230 nan 0.000 0.507 41 A N 0.630 123.410 122.820 -0.067 0.000 2.121 41 A HA 0.253 4.574 4.320 0.001 0.000 0.218 41 A C 1.432 178.985 177.584 -0.052 0.000 1.154 41 A CA 0.810 52.783 52.037 -0.107 0.000 0.679 41 A CB -0.627 18.275 19.000 -0.164 0.000 0.795 41 A HN 0.497 nan 8.150 nan 0.000 0.458 42 G N -1.850 106.938 108.800 -0.021 0.000 3.445 42 G HA2 0.319 4.279 3.960 0.001 0.000 0.634 42 G HA3 0.319 4.279 3.960 0.001 0.000 0.634 42 G C 0.220 175.138 174.900 0.030 0.000 0.909 42 G CA 0.126 45.229 45.100 0.006 0.000 0.740 42 G HN 1.358 nan 8.290 nan 0.000 0.441 43 G N 0.823 109.660 108.800 0.061 0.000 3.211 43 G HA2 0.709 4.670 3.960 0.001 0.000 0.262 43 G HA3 0.709 4.670 3.960 0.001 0.000 0.262 43 G C 0.938 175.911 174.900 0.121 0.000 1.352 43 G CA -0.013 45.146 45.100 0.099 0.000 1.004 43 G HN 0.663 nan 8.290 nan 0.000 0.559 44 K N -0.353 120.149 120.400 0.170 0.000 2.152 44 K HA -0.077 4.244 4.320 0.001 0.000 0.206 44 K C 0.563 177.260 176.600 0.162 0.000 1.048 44 K CA 0.789 57.206 56.287 0.217 0.000 0.933 44 K CB -0.053 32.642 32.500 0.325 0.000 0.721 44 K HN 0.248 nan 8.250 nan 0.000 0.447 45 R N -0.894 119.681 120.500 0.126 0.000 3.776 45 R HA -0.151 4.190 4.340 0.001 0.000 0.312 45 R C 1.006 177.343 176.300 0.061 0.000 1.181 45 R CA 0.589 56.733 56.100 0.074 0.000 0.836 45 R CB -3.112 27.217 30.300 0.048 0.000 1.324 45 R HN 0.144 nan 8.270 nan 0.000 0.501 46 V N 0.478 120.445 119.914 0.089 0.000 2.252 46 V HA -0.347 3.774 4.120 0.001 0.000 0.249 46 V C 2.594 178.672 176.094 -0.027 0.000 1.056 46 V CA 2.664 65.016 62.300 0.086 0.000 1.022 46 V CB -0.292 31.595 31.823 0.106 0.000 0.641 46 V HN 0.412 nan 8.190 nan 0.000 0.445 47 R N -0.110 120.302 120.500 -0.146 0.000 2.083 47 R HA -0.149 4.191 4.340 0.001 0.000 0.237 47 R C 0.116 176.375 176.300 -0.069 0.000 1.137 47 R CA 2.120 58.127 56.100 -0.155 0.000 0.951 47 R CB -1.707 28.442 30.300 -0.253 0.000 0.851 47 R HN 0.471 nan 8.270 nan 0.000 0.434 48 P HA -0.129 nan 4.420 nan 0.000 0.217 48 P C 1.055 178.353 177.300 -0.004 0.000 1.150 48 P CA 1.512 64.601 63.100 -0.019 0.000 0.832 48 P CB 0.031 31.727 31.700 -0.008 0.000 0.787 49 M N -1.934 117.673 119.600 0.012 0.000 2.254 49 M HA -0.086 4.394 4.480 0.001 0.000 0.265 49 M C 2.027 178.368 176.300 0.069 0.000 1.066 49 M CA 1.450 56.773 55.300 0.039 0.000 1.123 49 M CB -0.750 31.890 32.600 0.067 0.000 1.388 49 M HN -0.062 nan 8.290 nan 0.000 0.425 50 L N -0.652 120.603 121.223 0.053 0.000 2.046 50 L HA -0.268 4.073 4.340 0.001 0.000 0.208 50 L C 2.819 179.712 176.870 0.038 0.000 1.077 50 L CA 1.058 55.936 54.840 0.063 0.000 0.747 50 L CB -0.586 41.494 42.059 0.036 0.000 0.896 50 L HN 0.505 nan 8.230 nan 0.000 0.432 51 C N 0.331 119.637 119.300 0.010 0.000 2.413 51 C HA -0.179 4.282 4.460 0.001 0.000 0.276 51 C C 2.690 177.683 174.990 0.004 0.000 1.236 51 C CA 0.761 59.779 59.018 -0.000 0.000 1.735 51 C CB -0.629 27.102 27.740 -0.016 0.000 2.031 51 C HN 0.418 nan 8.230 nan 0.000 0.474 52 I N 1.279 121.856 120.570 0.011 0.000 2.202 52 I HA -0.104 4.066 4.170 0.001 0.000 0.242 52 I C 2.908 179.043 176.117 0.029 0.000 1.091 52 I CA 1.520 62.828 61.300 0.014 0.000 1.368 52 I CB -0.600 37.403 38.000 0.006 0.000 1.058 52 I HN 0.398 nan 8.210 nan 0.000 0.410 53 A N 0.756 123.612 122.820 0.060 0.000 1.948 53 A HA -0.234 4.087 4.320 0.001 0.000 0.220 53 A C 2.476 180.041 177.584 -0.032 0.000 1.177 53 A CA 2.074 54.147 52.037 0.061 0.000 0.636 53 A CB -0.847 18.215 19.000 0.102 0.000 0.815 53 A HN 0.463 nan 8.150 nan 0.000 0.449 54 A N -1.708 121.091 122.820 -0.035 0.000 2.014 54 A HA -0.112 4.209 4.320 0.001 0.000 0.218 54 A C 2.306 179.850 177.584 -0.065 0.000 1.163 54 A CA 1.491 53.481 52.037 -0.077 0.000 0.652 54 A CB -1.126 17.855 19.000 -0.032 0.000 0.808 54 A HN 0.719 nan 8.150 nan 0.000 0.449 55 C N -0.681 118.600 119.300 -0.032 0.000 2.475 55 C HA 0.053 4.513 4.460 0.001 0.000 0.279 55 C C 2.472 177.448 174.990 -0.023 0.000 1.322 55 C CA 1.257 60.263 59.018 -0.020 0.000 1.734 55 C CB -0.978 26.756 27.740 -0.009 0.000 2.005 55 C HN 0.701 nan 8.230 nan 0.000 0.495 56 E N -0.050 120.138 120.200 -0.021 0.000 2.208 56 E HA -0.144 4.207 4.350 0.001 0.000 0.193 56 E C 1.874 178.446 176.600 -0.047 0.000 0.988 56 E CA 0.717 57.108 56.400 -0.015 0.000 0.828 56 E CB -0.116 29.593 29.700 0.015 0.000 0.763 56 E HN 0.577 nan 8.360 nan 0.000 0.478 57 L N 0.658 121.819 121.223 -0.102 0.000 2.017 57 L HA -0.124 4.216 4.340 0.001 0.000 0.208 57 L C 2.128 178.930 176.870 -0.113 0.000 1.073 57 L CA 1.520 56.251 54.840 -0.182 0.000 0.745 57 L CB -0.340 41.496 42.059 -0.372 0.000 0.894 57 L HN 0.120 nan 8.230 nan 0.000 0.432 58 V N -2.609 117.264 119.914 -0.068 0.000 3.630 58 V HA 0.470 4.590 4.120 0.001 0.000 0.273 58 V C 1.459 177.563 176.094 0.017 0.000 1.248 58 V CA 0.569 62.874 62.300 0.010 0.000 1.170 58 V CB -0.679 31.164 31.823 0.035 0.000 0.899 58 V HN 0.666 nan 8.190 nan 0.000 0.457 59 G N -0.969 107.831 108.800 0.001 0.000 2.218 59 G HA2 -0.112 3.848 3.960 0.001 0.000 0.216 59 G HA3 -0.112 3.848 3.960 0.001 0.000 0.216 59 G C 0.661 175.565 174.900 0.005 0.000 0.994 59 G CA -0.055 45.050 45.100 0.008 0.000 0.637 59 G HN 1.298 nan 8.290 nan 0.000 0.505 60 G N 0.189 108.990 108.800 0.002 0.000 2.653 60 G HA2 0.549 4.509 3.960 0.001 0.000 0.265 60 G HA3 0.549 4.509 3.960 0.001 0.000 0.265 60 G C -0.193 174.709 174.900 0.003 0.000 1.237 60 G CA 0.578 45.680 45.100 0.002 0.000 0.946 60 G HN 0.860 nan 8.290 nan 0.000 0.522 61 D N -2.713 117.689 120.400 0.003 0.000 2.490 61 D HA 0.267 4.907 4.640 0.001 0.000 0.232 61 D C 0.866 177.167 176.300 0.002 0.000 1.053 61 D CA -0.801 53.202 54.000 0.005 0.000 0.914 61 D CB 1.905 42.709 40.800 0.006 0.000 1.431 61 D HN 0.462 nan 8.370 nan 0.000 0.483 62 E N 0.455 120.657 120.200 0.005 0.000 2.086 62 E HA -0.324 4.027 4.350 0.001 0.000 0.205 62 E C 1.315 177.913 176.600 -0.003 0.000 1.027 62 E CA 2.446 58.846 56.400 -0.000 0.000 0.830 62 E CB -0.126 29.573 29.700 -0.003 0.000 0.751 62 E HN 0.511 nan 8.360 nan 0.000 0.456 63 S N -0.636 115.063 115.700 -0.002 0.000 2.469 63 S HA -0.117 4.354 4.470 0.001 0.000 0.238 63 S C 1.876 176.471 174.600 -0.009 0.000 0.998 63 S CA 1.427 59.626 58.200 -0.003 0.000 0.957 63 S CB -0.284 62.915 63.200 -0.002 0.000 0.764 63 S HN 0.273 nan 8.310 nan 0.000 0.514 64 T N 1.784 116.331 114.554 -0.010 0.000 3.014 64 T HA 0.321 4.671 4.350 0.001 0.000 0.263 64 T C 1.970 176.658 174.700 -0.021 0.000 1.078 64 T CA 0.806 62.896 62.100 -0.017 0.000 1.135 64 T CB -0.247 68.613 68.868 -0.013 0.000 0.895 64 T HN 0.568 nan 8.240 nan 0.000 0.480 65 A N 0.888 123.700 122.820 -0.014 0.000 2.132 65 A HA 0.276 4.597 4.320 0.001 0.000 0.213 65 A C 2.061 179.638 177.584 -0.011 0.000 1.154 65 A CA 0.413 52.441 52.037 -0.015 0.000 0.753 65 A CB -0.473 18.521 19.000 -0.010 0.000 0.826 65 A HN 0.322 nan 8.150 nan 0.000 0.469 66 M N 0.724 120.322 119.600 -0.003 0.000 2.108 66 M HA -0.043 4.438 4.480 0.001 0.000 0.261 66 M C -1.102 175.222 176.300 0.040 0.000 1.066 66 M CA 1.695 57.003 55.300 0.014 0.000 1.107 66 M CB -1.054 31.559 32.600 0.021 0.000 1.356 66 M HN 0.122 nan 8.290 nan 0.000 0.406 67 P HA -0.027 nan 4.420 nan 0.000 0.217 67 P C 1.069 178.387 177.300 0.030 0.000 1.150 67 P CA 1.984 65.103 63.100 0.031 0.000 0.832 67 P CB -0.272 31.273 31.700 -0.259 0.000 0.787 68 A N -0.027 122.775 122.820 -0.030 0.000 1.930 68 A HA -0.060 4.261 4.320 0.001 0.000 0.217 68 A C 2.271 179.837 177.584 -0.030 0.000 1.175 68 A CA 1.841 53.851 52.037 -0.045 0.000 0.627 68 A CB -1.520 17.451 19.000 -0.049 0.000 0.815 68 A HN 0.181 nan 8.150 nan 0.000 0.443 69 A N -0.995 121.819 122.820 -0.010 0.000 1.930 69 A HA -0.151 4.169 4.320 0.001 0.000 0.217 69 A C 2.271 179.851 177.584 -0.005 0.000 1.175 69 A CA 1.625 53.655 52.037 -0.011 0.000 0.627 69 A CB -1.203 17.794 19.000 -0.005 0.000 0.815 69 A HN 0.582 nan 8.150 nan 0.000 0.443 70 C N -1.059 118.253 119.300 0.020 0.000 2.440 70 C HA 0.081 4.541 4.460 0.001 0.000 0.278 70 C C 3.305 178.291 174.990 -0.007 0.000 1.295 70 C CA 0.720 59.746 59.018 0.014 0.000 1.738 70 C CB -1.281 26.473 27.740 0.022 0.000 1.987 70 C HN 0.703 nan 8.230 nan 0.000 0.492 71 A N 0.975 123.789 122.820 -0.010 0.000 1.933 71 A HA -0.095 4.226 4.320 0.001 0.000 0.218 71 A C 2.278 179.800 177.584 -0.103 0.000 1.175 71 A CA 2.239 54.227 52.037 -0.082 0.000 0.628 71 A CB -0.754 18.157 19.000 -0.150 0.000 0.814 71 A HN 0.609 nan 8.150 nan 0.000 0.444 72 V N -2.133 117.733 119.914 -0.080 0.000 2.453 72 V HA -0.118 4.002 4.120 0.001 0.000 0.247 72 V C 2.168 178.249 176.094 -0.021 0.000 1.048 72 V CA 2.399 64.654 62.300 -0.075 0.000 1.049 72 V CB -0.834 30.941 31.823 -0.081 0.000 0.672 72 V HN 0.456 nan 8.190 nan 0.000 0.457 73 E N 0.774 120.974 120.200 0.000 0.000 2.106 73 E HA -0.137 4.214 4.350 0.001 0.000 0.192 73 E C 2.030 178.666 176.600 0.059 0.000 0.984 73 E CA 1.920 58.356 56.400 0.061 0.000 0.806 73 E CB -0.536 29.189 29.700 0.041 0.000 0.750 73 E HN 0.665 nan 8.360 nan 0.000 0.458 74 M N -0.615 118.992 119.600 0.011 0.000 2.132 74 M HA -0.055 4.426 4.480 0.001 0.000 0.263 74 M C 2.106 178.395 176.300 -0.017 0.000 1.065 74 M CA 1.157 56.457 55.300 0.000 0.000 1.122 74 M CB -0.156 32.450 32.600 0.010 0.000 1.365 74 M HN 0.130 nan 8.290 nan 0.000 0.411 75 I N -0.938 119.617 120.570 -0.025 0.000 2.252 75 I HA -0.303 3.868 4.170 0.001 0.000 0.245 75 I C 2.560 178.682 176.117 0.008 0.000 1.102 75 I CA 1.262 62.543 61.300 -0.032 0.000 1.385 75 I CB -0.475 37.486 38.000 -0.064 0.000 1.064 75 I HN 0.318 nan 8.210 nan 0.000 0.414 76 H N 0.936 119.964 119.070 -0.070 0.000 2.321 76 H HA -0.163 4.393 4.556 0.001 0.000 0.300 76 H C 2.182 177.486 175.328 -0.041 0.000 1.087 76 H CA 2.373 58.384 56.048 -0.061 0.000 1.319 76 H CB -0.477 29.244 29.762 -0.069 0.000 1.379 76 H HN 0.109 nan 8.280 nan 0.000 0.501 77 T N 1.069 115.509 114.554 -0.189 0.000 2.788 77 T HA -0.193 4.158 4.350 0.001 0.000 0.268 77 T C 2.028 176.634 174.700 -0.157 0.000 1.044 77 T CA 1.973 63.938 62.100 -0.225 0.000 1.139 77 T CB -0.348 68.457 68.868 -0.105 0.000 0.867 77 T HN 0.606 nan 8.240 nan 0.000 0.454 78 M N 2.048 121.568 119.600 -0.133 0.000 2.319 78 M HA 0.054 4.534 4.480 0.001 0.000 0.265 78 M C 2.207 178.377 176.300 -0.217 0.000 1.068 78 M CA 1.806 56.990 55.300 -0.193 0.000 1.118 78 M CB -0.811 31.655 32.600 -0.224 0.000 1.395 78 M HN 0.140 nan 8.290 nan 0.000 0.435 79 S N 0.914 116.537 115.700 -0.129 0.000 2.406 79 S HA 0.023 4.493 4.470 0.001 0.000 0.228 79 S C 1.886 176.478 174.600 -0.013 0.000 1.020 79 S CA 0.958 59.126 58.200 -0.053 0.000 0.965 79 S CB -1.106 62.094 63.200 0.000 0.000 0.798 79 S HN 0.664 nan 8.310 nan 0.000 0.488 80 L N 0.407 121.585 121.223 -0.074 0.000 2.044 80 L HA -0.002 4.338 4.340 0.001 0.000 0.205 80 L C 2.907 179.804 176.870 0.045 0.000 1.075 80 L CA 1.407 56.228 54.840 -0.032 0.000 0.747 80 L CB -0.740 41.254 42.059 -0.108 0.000 0.903 80 L HN 0.304 nan 8.230 nan 0.000 0.435 81 M N -1.023 118.601 119.600 0.041 0.000 2.106 81 M HA -0.243 4.238 4.480 0.001 0.000 0.259 81 M C 2.224 178.658 176.300 0.223 0.000 1.068 81 M CA 1.857 57.236 55.300 0.133 0.000 1.100 81 M CB -0.729 31.933 32.600 0.105 0.000 1.351 81 M HN 0.289 nan 8.290 nan 0.000 0.404 82 H N -0.977 118.104 119.070 0.018 0.000 2.363 82 H HA -0.137 4.420 4.556 0.001 0.000 0.301 82 H C 1.726 177.053 175.328 -0.002 0.000 1.074 82 H CA 1.141 57.191 56.048 0.003 0.000 1.354 82 H CB -0.015 29.749 29.762 0.003 0.000 1.397 82 H HN 0.374 nan 8.280 nan 0.000 0.516 83 D N 0.475 120.958 120.400 0.138 0.000 2.158 83 D HA -0.150 4.490 4.640 0.001 0.000 0.197 83 D C 1.420 177.757 176.300 0.062 0.000 0.995 83 D CA 1.236 55.284 54.000 0.079 0.000 0.846 83 D CB -0.075 40.768 40.800 0.072 0.000 0.941 83 D HN 0.266 nan 8.370 nan 0.000 0.456 84 D N -0.464 119.989 120.400 0.089 0.000 2.347 84 D HA 0.005 4.646 4.640 0.001 0.000 0.215 84 D C 0.538 176.855 176.300 0.028 0.000 0.976 84 D CA 0.056 54.128 54.000 0.120 0.000 0.884 84 D CB 0.043 40.971 40.800 0.214 0.000 0.915 84 D HN 0.331 nan 8.370 nan 0.000 0.526 85 L N 1.201 122.351 121.223 -0.121 0.000 2.483 85 L HA 0.005 4.346 4.340 0.001 0.000 0.275 85 L C -1.028 175.660 176.870 -0.304 0.000 1.220 85 L CA -1.186 53.412 54.840 -0.404 0.000 0.833 85 L CB 0.172 42.072 42.059 -0.265 0.000 1.102 85 L HN -0.222 nan 8.230 nan 0.000 0.490 86 P HA -0.185 nan 4.420 nan 0.000 0.217 86 P C 1.419 178.663 177.300 -0.093 0.000 1.151 86 P CA 1.383 64.391 63.100 -0.154 0.000 0.849 86 P CB -0.041 31.587 31.700 -0.121 0.000 0.787 87 C N -4.501 114.735 119.300 -0.106 0.000 2.562 87 C HA 0.214 4.674 4.460 0.001 0.000 0.266 87 C C 1.830 176.787 174.990 -0.055 0.000 1.382 87 C CA -0.107 58.869 59.018 -0.070 0.000 1.742 87 C CB -1.541 26.155 27.740 -0.074 0.000 1.812 87 C HN 0.043 nan 8.230 nan 0.000 0.559 88 M N 1.616 121.180 119.600 -0.060 0.000 2.209 88 M HA 0.229 4.710 4.480 0.001 0.000 0.195 88 M C 1.265 177.558 176.300 -0.011 0.000 1.518 88 M CA 0.571 55.854 55.300 -0.028 0.000 1.747 88 M CB -1.095 31.494 32.600 -0.018 0.000 1.021 88 M HN 0.037 nan 8.290 nan 0.000 0.829 89 D N 0.381 120.784 120.400 0.005 0.000 2.323 89 D HA -0.007 4.633 4.640 0.001 0.000 0.209 89 D C 0.173 176.491 176.300 0.030 0.000 0.973 89 D CA 0.487 54.501 54.000 0.023 0.000 0.874 89 D CB -0.405 40.420 40.800 0.041 0.000 0.930 89 D HN 0.479 nan 8.370 nan 0.000 0.521 90 N N 1.521 120.231 118.700 0.017 0.000 2.727 90 N HA -0.163 4.577 4.740 0.001 0.000 0.251 90 N C -1.541 174.030 175.510 0.101 0.000 1.040 90 N CA 0.357 53.431 53.050 0.039 0.000 0.712 90 N CB -0.860 37.642 38.487 0.023 0.000 0.912 90 N HN 0.008 nan 8.380 nan 0.000 0.545 91 D N -0.261 120.223 120.400 0.140 0.000 2.229 91 D HA 0.308 4.948 4.640 0.001 0.000 0.249 91 D C 0.679 177.073 176.300 0.158 0.000 1.027 91 D CA -0.307 53.771 54.000 0.130 0.000 0.923 91 D CB 0.859 41.722 40.800 0.106 0.000 1.174 91 D HN 0.166 nan 8.370 nan 0.000 0.443 92 D N -0.180 120.271 120.400 0.085 0.000 2.441 92 D HA 0.129 4.769 4.640 0.001 0.000 0.210 92 D C -0.303 176.009 176.300 0.020 0.000 1.102 92 D CA -0.026 53.994 54.000 0.033 0.000 0.840 92 D CB 0.586 41.399 40.800 0.022 0.000 0.990 92 D HN 0.076 nan 8.370 nan 0.000 0.505 93 L N 0.551 121.800 121.223 0.042 0.000 2.386 93 L HA 0.660 5.000 4.340 0.001 0.000 0.271 93 L C -1.327 175.572 176.870 0.050 0.000 0.993 93 L CA -0.697 54.166 54.840 0.038 0.000 0.819 93 L CB 1.748 43.825 42.059 0.029 0.000 1.294 93 L HN -0.210 nan 8.230 nan 0.000 0.414 94 R N 3.398 123.925 120.500 0.045 0.000 2.523 94 R HA 0.528 4.868 4.340 0.001 0.000 0.278 94 R C -0.738 175.569 176.300 0.011 0.000 1.150 94 R CA -0.414 55.711 56.100 0.042 0.000 0.987 94 R CB 0.781 31.120 30.300 0.066 0.000 1.232 94 R HN 0.613 nan 8.270 nan 0.000 0.424 95 R N 3.459 123.967 120.500 0.013 0.000 3.336 95 R HA -0.197 4.143 4.340 0.001 0.000 0.260 95 R C 0.646 176.932 176.300 -0.024 0.000 1.032 95 R CA 1.281 57.379 56.100 -0.004 0.000 0.693 95 R CB -1.627 28.657 30.300 -0.026 0.000 1.134 95 R HN 1.312 nan 8.270 nan 0.000 0.433 96 G N -0.598 108.197 108.800 -0.009 0.000 2.189 96 G HA2 -0.404 3.556 3.960 0.001 0.000 0.267 96 G HA3 -0.404 3.556 3.960 0.001 0.000 0.267 96 G C -0.005 174.879 174.900 -0.027 0.000 0.975 96 G CA 1.158 46.248 45.100 -0.016 0.000 0.644 96 G HN 0.624 nan 8.290 nan 0.000 0.537 97 K N -1.400 118.983 120.400 -0.030 0.000 2.499 97 K HA 0.656 4.977 4.320 0.001 0.000 0.277 97 K C -3.401 173.224 176.600 0.043 0.000 1.025 97 K CA -2.255 54.023 56.287 -0.014 0.000 0.900 97 K CB 1.394 33.848 32.500 -0.077 0.000 1.494 97 K HN -0.063 nan 8.250 nan 0.000 0.442 98 P HA -0.059 nan 4.420 nan 0.000 0.266 98 P C -0.413 176.971 177.300 0.140 0.000 1.193 98 P CA 0.297 63.441 63.100 0.073 0.000 0.770 98 P CB 0.225 31.949 31.700 0.040 0.000 0.836 99 T N -0.730 113.840 114.554 0.027 0.000 2.856 99 T HA 0.004 4.355 4.350 0.001 0.000 0.306 99 T C 1.351 176.080 174.700 0.048 0.000 1.062 99 T CA -0.497 61.637 62.100 0.056 0.000 1.083 99 T CB 0.272 69.131 68.868 -0.015 0.000 0.984 99 T HN 0.367 nan 8.240 nan 0.000 0.542 100 N N 1.553 120.388 118.700 0.224 0.000 2.060 100 N HA -0.253 4.487 4.740 0.001 0.000 0.195 100 N C 1.865 177.471 175.510 0.160 0.000 1.028 100 N CA 2.135 55.329 53.050 0.240 0.000 0.861 100 N CB -0.447 38.209 38.487 0.282 0.000 1.029 100 N HN 0.927 nan 8.380 nan 0.000 0.428 101 H N -0.719 118.425 119.070 0.124 0.000 2.521 101 H HA -0.013 4.543 4.556 0.001 0.000 0.286 101 H C 1.668 177.020 175.328 0.041 0.000 1.034 101 H CA 0.666 56.765 56.048 0.085 0.000 1.278 101 H CB -0.176 29.619 29.762 0.056 0.000 1.386 101 H HN 0.237 nan 8.280 nan 0.000 0.567 102 M N 0.960 120.303 119.600 -0.427 0.000 2.248 102 M HA 0.129 4.610 4.480 0.001 0.000 0.265 102 M C 2.660 178.823 176.300 -0.228 0.000 1.079 102 M CA 1.139 56.269 55.300 -0.282 0.000 1.150 102 M CB -0.804 31.613 32.600 -0.304 0.000 1.366 102 M HN 0.419 nan 8.290 nan 0.000 0.433 103 A N -0.603 122.028 122.820 -0.316 0.000 1.897 103 A HA -0.033 4.287 4.320 0.001 0.000 0.215 103 A C 1.382 178.524 177.584 -0.737 0.000 1.181 103 A CA 1.255 52.911 52.037 -0.634 0.000 0.620 103 A CB -0.464 17.846 19.000 -1.150 0.000 0.821 103 A HN 0.444 nan 8.150 nan 0.000 0.443 104 F N -1.185 118.643 119.950 -0.203 0.000 2.746 104 F HA 0.480 5.008 4.527 0.001 0.000 0.320 104 F C 1.131 176.895 175.800 -0.059 0.000 1.097 104 F CA 0.068 57.990 58.000 -0.130 0.000 1.195 104 F CB 0.175 39.091 39.000 -0.140 0.000 1.056 104 F HN 0.410 nan 8.300 nan 0.000 0.562 105 G N 0.884 109.760 108.800 0.126 0.000 2.712 105 G HA2 -0.213 3.748 3.960 0.001 0.000 0.686 105 G HA3 -0.213 3.748 3.960 0.001 0.000 0.686 105 G C 0.371 175.358 174.900 0.145 0.000 1.321 105 G CA -0.286 44.881 45.100 0.113 0.000 0.813 105 G HN 0.254 nan 8.290 nan 0.000 0.599 106 E N -0.116 120.155 120.200 0.118 0.000 2.065 106 E HA -0.187 4.164 4.350 0.001 0.000 0.201 106 E C 2.776 179.400 176.600 0.041 0.000 1.016 106 E CA 1.943 58.388 56.400 0.075 0.000 0.818 106 E CB -0.140 29.573 29.700 0.021 0.000 0.749 106 E HN 0.479 nan 8.360 nan 0.000 0.453 107 S N -0.440 115.278 115.700 0.029 0.000 2.356 107 S HA -0.133 4.338 4.470 0.001 0.000 0.223 107 S C 2.024 176.630 174.600 0.010 0.000 1.032 107 S CA 1.010 59.216 58.200 0.011 0.000 1.005 107 S CB -0.088 63.117 63.200 0.009 0.000 0.867 107 S HN 0.092 nan 8.310 nan 0.000 0.449 108 V N 1.846 121.771 119.914 0.018 0.000 2.594 108 V HA -0.121 4.000 4.120 0.001 0.000 0.253 108 V C 2.559 178.627 176.094 -0.043 0.000 1.069 108 V CA 1.572 63.855 62.300 -0.029 0.000 1.082 108 V CB -1.081 30.726 31.823 -0.026 0.000 0.680 108 V HN 0.562 nan 8.190 nan 0.000 0.469 109 A N -0.336 122.502 122.820 0.031 0.000 1.897 109 A HA -0.112 4.209 4.320 0.001 0.000 0.215 109 A C 2.380 180.020 177.584 0.093 0.000 1.181 109 A CA 1.788 53.866 52.037 0.068 0.000 0.620 109 A CB -0.518 18.581 19.000 0.164 0.000 0.821 109 A HN 0.319 nan 8.150 nan 0.000 0.443 110 V N 0.346 120.291 119.914 0.053 0.000 2.261 110 V HA -0.253 3.867 4.120 0.001 0.000 0.246 110 V C 2.585 178.776 176.094 0.162 0.000 1.047 110 V CA 1.995 64.340 62.300 0.074 0.000 1.015 110 V CB -0.790 31.001 31.823 -0.053 0.000 0.642 110 V HN 0.569 nan 8.190 nan 0.000 0.446 111 L N 0.122 121.375 121.223 0.049 0.000 2.046 111 L HA -0.154 4.187 4.340 0.001 0.000 0.208 111 L C 2.721 179.576 176.870 -0.025 0.000 1.077 111 L CA 1.584 56.431 54.840 0.013 0.000 0.747 111 L CB -0.877 41.168 42.059 -0.024 0.000 0.896 111 L HN 0.371 nan 8.230 nan 0.000 0.432 112 A N 0.371 123.153 122.820 -0.063 0.000 1.972 112 A HA -0.099 4.222 4.320 0.001 0.000 0.219 112 A C 2.393 179.929 177.584 -0.080 0.000 1.169 112 A CA 1.657 53.618 52.037 -0.127 0.000 0.635 112 A CB -1.058 17.826 19.000 -0.193 0.000 0.810 112 A HN 0.449 nan 8.150 nan 0.000 0.446 113 G N -0.160 108.632 108.800 -0.015 0.000 2.404 113 G HA2 -0.182 3.779 3.960 0.001 0.000 0.215 113 G HA3 -0.182 3.779 3.960 0.001 0.000 0.215 113 G C 1.100 175.936 174.900 -0.107 0.000 1.174 113 G CA 1.074 46.112 45.100 -0.103 0.000 0.780 113 G HN 0.469 nan 8.290 nan 0.000 0.537 114 D N 1.207 121.611 120.400 0.008 0.000 2.178 114 D HA -0.021 4.619 4.640 0.001 0.000 0.202 114 D C 2.767 179.080 176.300 0.021 0.000 0.974 114 D CA 1.065 55.083 54.000 0.030 0.000 0.841 114 D CB -0.347 40.498 40.800 0.076 0.000 0.953 114 D HN 0.314 nan 8.370 nan 0.000 0.478 115 A N 0.907 123.720 122.820 -0.011 0.000 1.902 115 A HA -0.117 4.203 4.320 0.001 0.000 0.217 115 A C 2.376 179.983 177.584 0.038 0.000 1.181 115 A CA 0.804 52.832 52.037 -0.016 0.000 0.623 115 A CB -0.764 18.163 19.000 -0.122 0.000 0.818 115 A HN 0.183 nan 8.150 nan 0.000 0.443 116 L N -1.016 120.209 121.223 0.004 0.000 2.046 116 L HA -0.174 4.166 4.340 0.001 0.000 0.208 116 L C 2.537 179.454 176.870 0.078 0.000 1.077 116 L CA 1.107 55.976 54.840 0.047 0.000 0.747 116 L CB -0.446 41.603 42.059 -0.016 0.000 0.896 116 L HN 0.484 nan 8.230 nan 0.000 0.432 117 L N -1.015 120.237 121.223 0.049 0.000 2.042 117 L HA -0.209 4.132 4.340 0.001 0.000 0.210 117 L C 2.568 179.561 176.870 0.205 0.000 1.076 117 L CA 1.855 56.749 54.840 0.090 0.000 0.749 117 L CB -0.752 41.358 42.059 0.084 0.000 0.893 117 L HN 0.076 nan 8.230 nan 0.000 0.432 118 S N -1.305 114.515 115.700 0.200 0.000 2.355 118 S HA -0.178 4.293 4.470 0.001 0.000 0.222 118 S C 1.907 176.674 174.600 0.279 0.000 1.031 118 S CA 1.334 59.682 58.200 0.248 0.000 0.993 118 S CB -0.537 62.767 63.200 0.173 0.000 0.859 118 S HN 0.571 nan 8.310 nan 0.000 0.453 119 F N 1.862 121.860 119.950 0.080 0.000 2.365 119 F HA 0.019 4.547 4.527 0.001 0.000 0.300 119 F C 2.087 177.932 175.800 0.075 0.000 1.090 119 F CA 0.690 58.734 58.000 0.074 0.000 1.408 119 F CB -0.237 38.781 39.000 0.030 0.000 1.060 119 F HN 0.241 nan 8.300 nan 0.000 0.534 120 A N 0.335 123.148 122.820 -0.011 0.000 1.877 120 A HA -0.190 4.131 4.320 0.001 0.000 0.216 120 A C 1.924 179.337 177.584 -0.286 0.000 1.186 120 A CA 1.769 53.689 52.037 -0.196 0.000 0.620 120 A CB -1.352 17.481 19.000 -0.278 0.000 0.822 120 A HN 0.395 nan 8.150 nan 0.000 0.443 121 F N -0.158 119.759 119.950 -0.055 0.000 2.146 121 F HA -0.096 4.431 4.527 0.001 0.000 0.298 121 F C 2.391 178.127 175.800 -0.106 0.000 1.096 121 F CA 1.634 59.597 58.000 -0.061 0.000 1.275 121 F CB -0.370 38.614 39.000 -0.027 0.000 1.008 121 F HN 0.380 nan 8.300 nan 0.000 0.480 122 E N -0.771 119.448 120.200 0.032 0.000 2.110 122 E HA -0.287 4.064 4.350 0.001 0.000 0.193 122 E C 2.104 178.564 176.600 -0.234 0.000 0.988 122 E CA 1.305 57.667 56.400 -0.063 0.000 0.804 122 E CB -0.175 29.522 29.700 -0.006 0.000 0.745 122 E HN 0.477 nan 8.360 nan 0.000 0.458 123 H N -0.250 118.483 119.070 -0.561 0.000 2.357 123 H HA -0.052 4.504 4.556 0.001 0.000 0.301 123 H C 1.943 177.108 175.328 -0.271 0.000 1.082 123 H CA 1.742 57.450 56.048 -0.567 0.000 1.342 123 H CB -0.136 29.154 29.762 -0.786 0.000 1.389 123 H HN 0.008 nan 8.280 nan 0.000 0.511 124 V N 0.477 120.212 119.914 -0.300 0.000 2.307 124 V HA -0.224 3.896 4.120 0.001 0.000 0.245 124 V C 2.675 178.659 176.094 -0.182 0.000 1.045 124 V CA 1.698 63.855 62.300 -0.238 0.000 1.024 124 V CB -1.157 30.577 31.823 -0.148 0.000 0.651 124 V HN 0.666 nan 8.190 nan 0.000 0.449 125 A N -0.512 122.241 122.820 -0.112 0.000 1.972 125 A HA -0.006 4.315 4.320 0.001 0.000 0.219 125 A C 2.204 179.736 177.584 -0.086 0.000 1.169 125 A CA 2.061 54.060 52.037 -0.063 0.000 0.635 125 A CB -0.436 18.562 19.000 -0.004 0.000 0.810 125 A HN 0.592 nan 8.150 nan 0.000 0.446 126 A N -1.696 121.047 122.820 -0.129 0.000 2.140 126 A HA 0.606 4.927 4.320 0.001 0.000 0.209 126 A C 2.004 179.511 177.584 -0.129 0.000 1.181 126 A CA 1.091 53.069 52.037 -0.098 0.000 0.824 126 A CB -0.192 18.774 19.000 -0.058 0.000 0.879 126 A HN 0.890 nan 8.150 nan 0.000 0.480 127 A N -0.909 121.766 122.820 -0.241 0.000 2.197 127 A HA 0.323 4.643 4.320 0.001 0.000 0.210 127 A C 0.993 178.468 177.584 -0.183 0.000 1.180 127 A CA 0.487 52.383 52.037 -0.234 0.000 0.846 127 A CB -0.378 18.379 19.000 -0.405 0.000 0.884 127 A HN 0.220 nan 8.150 nan 0.000 0.487 128 T N 2.391 116.837 114.554 -0.180 0.000 2.902 128 T HA 0.318 4.669 4.350 0.001 0.000 0.301 128 T C -0.202 174.454 174.700 -0.073 0.000 1.012 128 T CA 0.450 62.480 62.100 -0.116 0.000 1.151 128 T CB 0.363 69.172 68.868 -0.098 0.000 0.946 128 T HN 0.128 nan 8.240 nan 0.000 0.542 129 K N 1.256 121.625 120.400 -0.052 0.000 2.435 129 K HA 0.635 4.955 4.320 0.001 0.000 0.251 129 K C 0.767 177.353 176.600 -0.024 0.000 0.954 129 K CA -0.742 55.524 56.287 -0.034 0.000 0.820 129 K CB 1.849 34.333 32.500 -0.027 0.000 1.292 129 K HN 0.751 nan 8.250 nan 0.000 0.436 130 G N 0.068 108.858 108.800 -0.017 0.000 2.149 130 G HA2 -0.033 3.927 3.960 0.001 0.000 0.235 130 G HA3 -0.033 3.927 3.960 0.001 0.000 0.235 130 G C -0.222 174.671 174.900 -0.011 0.000 1.018 130 G CA 0.238 45.331 45.100 -0.012 0.000 0.728 130 G HN 0.838 nan 8.290 nan 0.000 0.508 131 A N -0.302 122.510 122.820 -0.013 0.000 2.574 131 A HA 0.896 5.217 4.320 0.001 0.000 0.297 131 A C -2.771 174.807 177.584 -0.010 0.000 1.062 131 A CA -0.931 51.099 52.037 -0.011 0.000 0.686 131 A CB 2.108 21.099 19.000 -0.014 0.000 1.285 131 A HN 0.408 nan 8.150 nan 0.000 0.403 132 P HA 0.353 nan 4.420 nan 0.000 0.286 132 P C -2.295 175.003 177.300 -0.004 0.000 1.269 132 P CA -1.287 61.811 63.100 -0.004 0.000 0.787 132 P CB 1.126 32.826 31.700 -0.001 0.000 0.920 133 P HA -0.267 nan 4.420 nan 0.000 0.226 133 P C 1.460 178.760 177.300 -0.000 0.000 1.154 133 P CA 1.825 64.923 63.100 -0.004 0.000 0.901 133 P CB 0.055 31.753 31.700 -0.003 0.000 0.788 134 E N -1.261 118.940 120.200 0.002 0.000 2.150 134 E HA -0.201 4.149 4.350 0.001 0.000 0.193 134 E C 2.250 178.854 176.600 0.006 0.000 0.985 134 E CA 0.707 57.110 56.400 0.005 0.000 0.814 134 E CB -0.133 29.570 29.700 0.005 0.000 0.752 134 E HN 0.044 nan 8.360 nan 0.000 0.466 135 R N 0.189 120.691 120.500 0.004 0.000 2.062 135 R HA -0.025 4.315 4.340 0.001 0.000 0.229 135 R C 2.344 178.646 176.300 0.003 0.000 1.128 135 R CA 1.124 57.227 56.100 0.005 0.000 0.960 135 R CB -0.144 30.158 30.300 0.002 0.000 0.855 135 R HN 0.274 nan 8.270 nan 0.000 0.432 136 I N 0.516 121.085 120.570 -0.002 0.000 2.454 136 I HA -0.221 3.949 4.170 0.001 0.000 0.254 136 I C 2.121 178.243 176.117 0.009 0.000 1.156 136 I CA 0.827 62.124 61.300 -0.004 0.000 1.433 136 I CB -0.088 37.903 38.000 -0.015 0.000 1.082 136 I HN 0.007 nan 8.210 nan 0.000 0.432 137 V N 0.841 120.762 119.914 0.012 0.000 2.488 137 V HA -0.197 3.923 4.120 0.001 0.000 0.246 137 V C 2.637 178.748 176.094 0.028 0.000 1.046 137 V CA 1.565 63.877 62.300 0.021 0.000 1.053 137 V CB -0.669 31.162 31.823 0.013 0.000 0.679 137 V HN 0.412 nan 8.190 nan 0.000 0.458 138 R N 0.005 120.518 120.500 0.022 0.000 2.081 138 R HA -0.143 4.198 4.340 0.001 0.000 0.235 138 R C 2.219 178.537 176.300 0.031 0.000 1.131 138 R CA 1.751 57.866 56.100 0.024 0.000 0.960 138 R CB -0.384 29.927 30.300 0.019 0.000 0.856 138 R HN 0.344 nan 8.270 nan 0.000 0.436 139 V N 1.271 121.200 119.914 0.025 0.000 2.343 139 V HA -0.238 3.883 4.120 0.001 0.000 0.247 139 V C 2.328 178.448 176.094 0.044 0.000 1.051 139 V CA 1.703 64.016 62.300 0.022 0.000 1.036 139 V CB -0.301 31.524 31.823 0.003 0.000 0.654 139 V HN 0.355 nan 8.190 nan 0.000 0.451 140 L N -0.013 121.253 121.223 0.072 0.000 2.093 140 L HA -0.074 4.267 4.340 0.001 0.000 0.208 140 L C 2.590 179.581 176.870 0.201 0.000 1.085 140 L CA 1.669 56.607 54.840 0.165 0.000 0.755 140 L CB -1.028 41.138 42.059 0.179 0.000 0.904 140 L HN 0.462 nan 8.230 nan 0.000 0.435 141 G N -0.776 108.089 108.800 0.109 0.000 2.402 141 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 141 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 141 G C 1.465 176.417 174.900 0.088 0.000 1.162 141 G CA 0.280 45.431 45.100 0.084 0.000 0.777 141 G HN 0.271 nan 8.290 nan 0.000 0.539 142 E N -0.007 120.235 120.200 0.069 0.000 2.106 142 E HA -0.074 4.277 4.350 0.001 0.000 0.192 142 E C 2.470 179.105 176.600 0.059 0.000 0.984 142 E CA 0.517 56.949 56.400 0.052 0.000 0.806 142 E CB -0.246 29.473 29.700 0.033 0.000 0.750 142 E HN 0.389 nan 8.360 nan 0.000 0.458 143 L N 1.172 122.441 121.223 0.076 0.000 2.017 143 L HA -0.107 4.234 4.340 0.001 0.000 0.208 143 L C 2.286 179.248 176.870 0.153 0.000 1.073 143 L CA 2.057 56.927 54.840 0.050 0.000 0.745 143 L CB -0.778 41.255 42.059 -0.043 0.000 0.894 143 L HN 0.024 nan 8.230 nan 0.000 0.432 144 A N -1.052 121.948 122.820 0.299 0.000 1.892 144 A HA -0.210 4.110 4.320 0.001 0.000 0.218 144 A C 2.292 179.962 177.584 0.144 0.000 1.188 144 A CA 2.381 54.590 52.037 0.287 0.000 0.631 144 A CB -1.255 17.830 19.000 0.142 0.000 0.822 144 A HN 0.324 nan 8.150 nan 0.000 0.447 145 V N 0.877 120.848 119.914 0.096 0.000 2.427 145 V HA -0.206 3.914 4.120 0.001 0.000 0.248 145 V C 2.917 179.039 176.094 0.047 0.000 1.051 145 V CA 2.265 64.603 62.300 0.064 0.000 1.048 145 V CB -0.686 31.169 31.823 0.053 0.000 0.666 145 V HN 0.819 nan 8.190 nan 0.000 0.456 146 S N 0.975 116.694 115.700 0.033 0.000 2.428 146 S HA -0.081 4.390 4.470 0.001 0.000 0.230 146 S C 1.826 176.420 174.600 -0.009 0.000 1.014 146 S CA 1.514 59.707 58.200 -0.010 0.000 0.957 146 S CB -0.508 62.675 63.200 -0.028 0.000 0.784 146 S HN 0.777 nan 8.310 nan 0.000 0.499 147 I N -1.463 119.128 120.570 0.035 0.000 3.941 147 I HA 0.476 4.647 4.170 0.001 0.000 0.321 147 I C 1.199 177.352 176.117 0.061 0.000 1.284 147 I CA -0.146 61.178 61.300 0.041 0.000 1.226 147 I CB -0.291 37.743 38.000 0.057 0.000 1.045 147 I HN 0.255 nan 8.210 nan 0.000 0.420 148 G N 0.796 109.639 108.800 0.071 0.000 2.849 148 G HA2 0.171 4.132 3.960 0.001 0.000 0.174 148 G HA3 0.171 4.132 3.960 0.001 0.000 0.174 148 G C 0.624 175.568 174.900 0.075 0.000 1.370 148 G CA 0.210 45.353 45.100 0.071 0.000 1.040 148 G HN 0.127 nan 8.290 nan 0.000 0.582 149 S N -0.262 115.481 115.700 0.072 0.000 2.461 149 S HA -0.109 4.362 4.470 0.001 0.000 0.246 149 S C 1.609 176.282 174.600 0.121 0.000 1.007 149 S CA 1.725 59.975 58.200 0.083 0.000 0.976 149 S CB -0.155 63.083 63.200 0.063 0.000 0.763 149 S HN 0.595 nan 8.310 nan 0.000 0.508 150 E N -0.656 119.623 120.200 0.131 0.000 2.538 150 E HA 0.271 4.621 4.350 0.001 0.000 0.207 150 E C 1.014 177.745 176.600 0.219 0.000 1.002 150 E CA -0.072 56.445 56.400 0.196 0.000 0.952 150 E CB 0.919 30.708 29.700 0.148 0.000 1.031 150 E HN 0.422 nan 8.360 nan 0.000 0.476 151 G N 0.201 109.081 108.800 0.134 0.000 3.340 151 G HA2 0.124 4.085 3.960 0.001 0.000 0.176 151 G HA3 0.124 4.085 3.960 0.001 0.000 0.176 151 G C 0.648 175.557 174.900 0.014 0.000 1.103 151 G CA -0.532 44.578 45.100 0.017 0.000 0.779 151 G HN 0.118 nan 8.290 nan 0.000 0.673 152 L N 0.298 121.506 121.223 -0.024 0.000 1.991 152 L HA -0.182 4.159 4.340 0.001 0.000 0.221 152 L C 2.840 179.725 176.870 0.025 0.000 1.079 152 L CA 2.077 56.908 54.840 -0.014 0.000 0.778 152 L CB -0.453 41.602 42.059 -0.007 0.000 0.893 152 L HN 0.202 nan 8.230 nan 0.000 0.437 153 V N 0.210 120.151 119.914 0.046 0.000 2.332 153 V HA -0.338 3.783 4.120 0.001 0.000 0.248 153 V C 2.841 178.976 176.094 0.069 0.000 1.055 153 V CA 1.835 64.170 62.300 0.059 0.000 1.038 153 V CB -1.033 30.828 31.823 0.064 0.000 0.651 153 V HN 0.673 nan 8.190 nan 0.000 0.450 154 A N 0.322 123.196 122.820 0.090 0.000 1.883 154 A HA -0.136 4.184 4.320 0.001 0.000 0.217 154 A C 2.432 180.095 177.584 0.131 0.000 1.186 154 A CA 2.075 54.189 52.037 0.128 0.000 0.624 154 A CB -1.280 17.823 19.000 0.172 0.000 0.822 154 A HN 0.543 nan 8.150 nan 0.000 0.444 155 G N -1.441 107.390 108.800 0.052 0.000 2.418 155 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 155 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 155 G C 1.605 176.523 174.900 0.030 0.000 1.158 155 G CA 0.981 46.082 45.100 0.002 0.000 0.771 155 G HN 0.445 nan 8.290 nan 0.000 0.545 156 Q N 0.107 119.929 119.800 0.036 0.000 2.079 156 Q HA -0.035 4.306 4.340 0.001 0.000 0.200 156 Q C 3.005 179.022 176.000 0.029 0.000 0.974 156 Q CA 0.955 56.778 55.803 0.033 0.000 0.840 156 Q CB -0.664 28.100 28.738 0.043 0.000 0.898 156 Q HN 0.395 nan 8.270 nan 0.000 0.430 157 V N 0.244 120.181 119.914 0.039 0.000 2.261 157 V HA -0.210 3.910 4.120 0.001 0.000 0.246 157 V C 2.510 178.608 176.094 0.006 0.000 1.047 157 V CA 1.381 63.696 62.300 0.025 0.000 1.015 157 V CB -0.625 31.216 31.823 0.030 0.000 0.642 157 V HN 0.096 nan 8.190 nan 0.000 0.446 158 V N 0.532 120.458 119.914 0.020 0.000 2.332 158 V HA -0.305 3.816 4.120 0.001 0.000 0.248 158 V C 2.381 178.427 176.094 -0.081 0.000 1.055 158 V CA 2.428 64.698 62.300 -0.049 0.000 1.038 158 V CB -0.705 31.130 31.823 0.020 0.000 0.651 158 V HN 0.662 nan 8.190 nan 0.000 0.450 159 D N 0.352 120.728 120.400 -0.039 0.000 2.097 159 D HA -0.153 4.488 4.640 0.001 0.000 0.195 159 D C 2.061 178.343 176.300 -0.030 0.000 0.989 159 D CA 1.866 55.838 54.000 -0.047 0.000 0.827 159 D CB -0.162 40.623 40.800 -0.024 0.000 0.966 159 D HN 0.405 nan 8.370 nan 0.000 0.456 160 V N -1.165 118.740 119.914 -0.015 0.000 3.041 160 V HA -0.037 4.083 4.120 0.001 0.000 0.260 160 V C 2.011 178.099 176.094 -0.011 0.000 1.105 160 V CA 1.152 63.447 62.300 -0.009 0.000 1.125 160 V CB -0.815 31.006 31.823 -0.003 0.000 0.730 160 V HN 0.287 nan 8.190 nan 0.000 0.479 161 C N 0.565 119.854 119.300 -0.019 0.000 2.613 161 C HA 0.329 4.790 4.460 0.001 0.000 0.273 161 C C 2.456 177.445 174.990 -0.001 0.000 1.304 161 C CA 0.767 59.779 59.018 -0.010 0.000 1.702 161 C CB -1.571 26.162 27.740 -0.012 0.000 1.792 161 C HN 0.644 nan 8.230 nan 0.000 0.588 162 S N -0.190 115.500 115.700 -0.016 0.000 2.540 162 S HA 0.015 4.486 4.470 0.001 0.000 0.222 162 S C 1.512 176.117 174.600 0.008 0.000 1.008 162 S CA -0.053 58.150 58.200 0.004 0.000 0.939 162 S CB -0.060 63.115 63.200 -0.041 0.000 0.865 162 S HN 0.683 nan 8.310 nan 0.000 0.499 163 E N 1.229 121.430 120.200 0.001 0.000 2.511 163 E HA 0.019 4.369 4.350 0.001 0.000 0.196 163 E C 1.863 178.467 176.600 0.007 0.000 1.066 163 E CA 0.387 56.789 56.400 0.003 0.000 0.871 163 E CB -0.084 29.617 29.700 0.002 0.000 0.863 163 E HN 0.527 nan 8.360 nan 0.000 0.520 164 G N 1.422 110.227 108.800 0.009 0.000 2.414 164 G HA2 -0.158 3.803 3.960 0.001 0.000 0.215 164 G HA3 -0.158 3.803 3.960 0.001 0.000 0.215 164 G C 0.894 175.800 174.900 0.009 0.000 1.188 164 G CA 0.867 45.972 45.100 0.008 0.000 0.783 164 G HN 0.204 nan 8.290 nan 0.000 0.537 165 M N -0.523 119.086 119.600 0.014 0.000 2.436 165 M HA 0.808 5.289 4.480 0.001 0.000 0.331 165 M C 0.698 177.005 176.300 0.012 0.000 1.135 165 M CA -2.120 53.187 55.300 0.011 0.000 0.987 165 M CB 0.991 33.596 32.600 0.009 0.000 1.687 165 M HN -0.013 nan 8.290 nan 0.000 0.445 166 A N 1.266 124.090 122.820 0.008 0.000 2.168 166 A HA 0.018 4.338 4.320 0.001 0.000 0.215 166 A C 0.536 178.124 177.584 0.006 0.000 1.152 166 A CA 0.566 52.608 52.037 0.007 0.000 0.716 166 A CB -0.542 18.461 19.000 0.005 0.000 0.794 166 A HN 0.803 nan 8.150 nan 0.000 0.465 167 E N 1.114 121.317 120.200 0.005 0.000 1.893 167 E HA 0.264 4.614 4.350 0.001 0.000 0.269 167 E C -1.100 175.505 176.600 0.008 0.000 1.129 167 E CA -0.284 56.117 56.400 0.002 0.000 0.904 167 E CB 0.524 30.221 29.700 -0.005 0.000 1.077 167 E HN 0.064 nan 8.360 nan 0.000 0.407 168 V N 2.859 122.778 119.914 0.009 0.000 2.339 168 V HA 0.203 4.324 4.120 0.001 0.000 0.261 168 V C 1.011 177.114 176.094 0.014 0.000 1.058 168 V CA -0.555 61.755 62.300 0.017 0.000 0.897 168 V CB 0.828 32.653 31.823 0.004 0.000 1.052 168 V HN 0.665 nan 8.190 nan 0.000 0.480 169 G N 3.317 112.135 108.800 0.030 0.000 2.398 169 G HA2 0.278 4.239 3.960 0.001 0.000 0.246 169 G HA3 0.278 4.239 3.960 0.001 0.000 0.246 169 G C 0.904 175.828 174.900 0.040 0.000 1.289 169 G CA -0.396 44.716 45.100 0.020 0.000 0.869 169 G HN 0.721 nan 8.290 nan 0.000 0.543 170 L N 1.121 122.358 121.223 0.024 0.000 2.042 170 L HA -0.084 4.256 4.340 0.001 0.000 0.210 170 L C 1.159 178.067 176.870 0.064 0.000 1.076 170 L CA 1.398 56.256 54.840 0.029 0.000 0.749 170 L CB 0.167 42.242 42.059 0.027 0.000 0.893 170 L HN 0.452 nan 8.230 nan 0.000 0.432 171 D N -2.832 117.619 120.400 0.085 0.000 2.943 171 D HA 0.093 4.733 4.640 0.001 0.000 0.347 171 D C 0.277 176.698 176.300 0.203 0.000 1.305 171 D CA 0.074 54.156 54.000 0.136 0.000 0.870 171 D CB 0.349 41.228 40.800 0.131 0.000 1.081 171 D HN 0.072 nan 8.370 nan 0.000 0.492 172 H N -0.454 118.645 119.070 0.048 0.000 3.255 172 H HA 0.285 4.842 4.556 0.001 0.000 0.256 172 H C 1.309 176.673 175.328 0.059 0.000 1.049 172 H CA 0.299 56.370 56.048 0.039 0.000 1.202 172 H CB 0.483 30.236 29.762 -0.016 0.000 1.497 172 H HN 0.283 nan 8.280 nan 0.000 0.503 173 L N -0.236 121.044 121.223 0.095 0.000 2.168 173 L HA 0.167 4.507 4.340 0.001 0.000 0.203 173 L C 1.852 178.712 176.870 -0.017 0.000 1.078 173 L CA 1.287 56.089 54.840 -0.064 0.000 0.780 173 L CB -0.025 41.973 42.059 -0.101 0.000 0.939 173 L HN 0.064 nan 8.230 nan 0.000 0.451 174 E N -0.575 119.727 120.200 0.169 0.000 2.106 174 E HA -0.225 4.125 4.350 0.001 0.000 0.192 174 E C 1.917 178.668 176.600 0.252 0.000 0.984 174 E CA 1.357 57.927 56.400 0.282 0.000 0.806 174 E CB -0.210 29.656 29.700 0.277 0.000 0.750 174 E HN 0.560 nan 8.360 nan 0.000 0.458 175 F N 1.342 121.369 119.950 0.129 0.000 2.126 175 F HA -0.229 4.298 4.527 0.001 0.000 0.299 175 F C 1.875 177.745 175.800 0.117 0.000 1.096 175 F CA 1.381 59.466 58.000 0.140 0.000 1.255 175 F CB -0.016 38.991 39.000 0.012 0.000 0.997 175 F HN -0.044 nan 8.300 nan 0.000 0.479 176 I N -0.682 119.882 120.570 -0.009 0.000 2.252 176 I HA -0.293 3.877 4.170 0.001 0.000 0.245 176 I C 2.370 178.403 176.117 -0.141 0.000 1.102 176 I CA 1.033 62.247 61.300 -0.142 0.000 1.385 176 I CB -0.728 37.150 38.000 -0.203 0.000 1.064 176 I HN 0.198 nan 8.210 nan 0.000 0.414 177 H N -0.863 118.246 119.070 0.065 0.000 2.357 177 H HA -0.198 4.359 4.556 0.001 0.000 0.301 177 H C 2.157 177.516 175.328 0.051 0.000 1.082 177 H CA 1.756 57.859 56.048 0.092 0.000 1.342 177 H CB -0.614 29.264 29.762 0.193 0.000 1.389 177 H HN 0.407 nan 8.280 nan 0.000 0.511 178 H N 0.254 119.367 119.070 0.072 0.000 2.457 178 H HA -0.077 4.480 4.556 0.001 0.000 0.294 178 H C 1.621 176.768 175.328 -0.301 0.000 1.064 178 H CA 1.626 57.620 56.048 -0.090 0.000 1.330 178 H CB 0.101 29.800 29.762 -0.106 0.000 1.395 178 H HN 0.330 nan 8.280 nan 0.000 0.541 179 H N -0.837 117.913 119.070 -0.534 0.000 2.451 179 H HA 0.184 4.741 4.556 0.001 0.000 0.294 179 H C 2.224 177.375 175.328 -0.296 0.000 1.028 179 H CA 0.934 56.651 56.048 -0.551 0.000 1.349 179 H CB 0.194 29.551 29.762 -0.675 0.000 1.444 179 H HN 0.185 nan 8.280 nan 0.000 0.538 180 K N -0.117 120.230 120.400 -0.089 0.000 2.057 180 K HA -0.092 4.228 4.320 0.001 0.000 0.207 180 K C 0.894 177.480 176.600 -0.023 0.000 1.049 180 K CA 1.944 58.215 56.287 -0.026 0.000 0.931 180 K CB 0.241 32.750 32.500 0.016 0.000 0.714 180 K HN 0.248 nan 8.250 nan 0.000 0.440 181 T N -1.113 113.428 114.554 -0.022 0.000 3.019 181 T HA 0.202 4.552 4.350 0.001 0.000 0.247 181 T C 1.572 176.201 174.700 -0.119 0.000 0.992 181 T CA 0.303 62.380 62.100 -0.039 0.000 1.036 181 T CB 0.325 69.240 68.868 0.078 0.000 1.063 181 T HN 0.222 nan 8.240 nan 0.000 0.476 182 A N 1.887 124.641 122.820 -0.109 0.000 1.898 182 A HA 0.268 4.589 4.320 0.001 0.000 0.216 182 A C 2.570 180.035 177.584 -0.199 0.000 1.181 182 A CA 1.814 53.782 52.037 -0.116 0.000 0.620 182 A CB -1.115 17.913 19.000 0.047 0.000 0.819 182 A HN 0.477 nan 8.150 nan 0.000 0.442 183 A N -0.496 122.115 122.820 -0.349 0.000 1.917 183 A HA -0.152 4.169 4.320 0.001 0.000 0.219 183 A C 2.111 179.586 177.584 -0.182 0.000 1.182 183 A CA 1.980 53.822 52.037 -0.326 0.000 0.633 183 A CB -0.587 18.183 19.000 -0.384 0.000 0.819 183 A HN 0.715 nan 8.150 nan 0.000 0.448 184 L N -0.649 120.474 121.223 -0.168 0.000 2.240 184 L HA 0.073 4.413 4.340 0.001 0.000 0.211 184 L C 2.087 178.863 176.870 -0.157 0.000 1.106 184 L CA 1.111 55.865 54.840 -0.142 0.000 0.793 184 L CB -0.325 41.651 42.059 -0.138 0.000 0.927 184 L HN 0.353 nan 8.230 nan 0.000 0.446 185 L N -0.952 120.160 121.223 -0.184 0.000 2.093 185 L HA -0.183 4.158 4.340 0.001 0.000 0.208 185 L C 2.522 179.328 176.870 -0.106 0.000 1.085 185 L CA 1.326 56.060 54.840 -0.177 0.000 0.755 185 L CB -0.714 41.219 42.059 -0.210 0.000 0.904 185 L HN 0.448 nan 8.230 nan 0.000 0.435 186 Q N -0.268 119.479 119.800 -0.089 0.000 2.084 186 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 186 Q C 2.234 178.217 176.000 -0.028 0.000 0.978 186 Q CA 1.523 57.303 55.803 -0.038 0.000 0.844 186 Q CB -0.483 28.242 28.738 -0.021 0.000 0.898 186 Q HN 0.552 nan 8.270 nan 0.000 0.426 187 G N 0.890 109.660 108.800 -0.051 0.000 2.440 187 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 187 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 187 G C 1.554 176.430 174.900 -0.040 0.000 1.154 187 G CA 1.030 46.106 45.100 -0.041 0.000 0.767 187 G HN 0.254 nan 8.290 nan 0.000 0.552 188 S N -0.284 115.383 115.700 -0.056 0.000 2.355 188 S HA -0.082 4.388 4.470 0.001 0.000 0.222 188 S C 2.483 177.073 174.600 -0.017 0.000 1.031 188 S CA 1.030 59.201 58.200 -0.048 0.000 0.993 188 S CB -0.261 62.898 63.200 -0.070 0.000 0.859 188 S HN 0.166 nan 8.310 nan 0.000 0.453 189 V N 1.547 121.463 119.914 0.004 0.000 2.343 189 V HA -0.129 3.991 4.120 0.001 0.000 0.247 189 V C 2.271 178.383 176.094 0.030 0.000 1.051 189 V CA 1.453 63.778 62.300 0.041 0.000 1.036 189 V CB -0.540 31.343 31.823 0.099 0.000 0.654 189 V HN 0.338 nan 8.190 nan 0.000 0.451 190 V N -0.225 119.704 119.914 0.024 0.000 2.358 190 V HA -0.212 3.908 4.120 0.001 0.000 0.246 190 V C 2.260 178.361 176.094 0.011 0.000 1.047 190 V CA 1.674 63.988 62.300 0.023 0.000 1.035 190 V CB -0.546 31.290 31.823 0.022 0.000 0.658 190 V HN 0.436 nan 8.190 nan 0.000 0.452 191 L N 0.622 121.844 121.223 -0.002 0.000 2.012 191 L HA -0.102 4.239 4.340 0.001 0.000 0.210 191 L C 2.675 179.541 176.870 -0.007 0.000 1.073 191 L CA 1.970 56.805 54.840 -0.009 0.000 0.748 191 L CB -1.317 40.726 42.059 -0.026 0.000 0.891 191 L HN 0.472 nan 8.230 nan 0.000 0.431 192 G N -0.515 108.281 108.800 -0.007 0.000 2.408 192 G HA2 -0.157 3.804 3.960 0.001 0.000 0.217 192 G HA3 -0.157 3.804 3.960 0.001 0.000 0.217 192 G C 1.801 176.699 174.900 -0.003 0.000 1.150 192 G CA 0.750 45.845 45.100 -0.007 0.000 0.776 192 G HN 0.451 nan 8.290 nan 0.000 0.542 193 A N 0.828 123.650 122.820 0.003 0.000 1.877 193 A HA 0.035 4.355 4.320 0.001 0.000 0.216 193 A C 2.397 179.992 177.584 0.019 0.000 1.186 193 A CA 1.298 53.342 52.037 0.012 0.000 0.620 193 A CB -0.366 18.652 19.000 0.030 0.000 0.822 193 A HN 0.367 nan 8.150 nan 0.000 0.443 194 I N -0.619 119.962 120.570 0.018 0.000 2.202 194 I HA -0.242 3.928 4.170 0.001 0.000 0.242 194 I C 2.426 178.549 176.117 0.011 0.000 1.091 194 I CA 1.092 62.403 61.300 0.018 0.000 1.368 194 I CB -0.326 37.683 38.000 0.016 0.000 1.058 194 I HN 0.285 nan 8.210 nan 0.000 0.410 195 L N 0.431 121.656 121.223 0.003 0.000 2.042 195 L HA -0.165 4.176 4.340 0.001 0.000 0.210 195 L C 2.473 179.343 176.870 0.000 0.000 1.076 195 L CA 1.632 56.471 54.840 -0.002 0.000 0.749 195 L CB -0.940 41.113 42.059 -0.010 0.000 0.893 195 L HN 0.318 nan 8.230 nan 0.000 0.432 196 G N -1.431 107.370 108.800 0.002 0.000 2.708 196 G HA2 0.124 4.084 3.960 0.001 0.000 0.210 196 G HA3 0.124 4.084 3.960 0.001 0.000 0.210 196 G C 1.207 176.113 174.900 0.011 0.000 1.141 196 G CA 0.547 45.649 45.100 0.003 0.000 0.788 196 G HN 0.590 nan 8.290 nan 0.000 0.531 197 G N -1.372 107.437 108.800 0.015 0.000 2.141 197 G HA2 0.020 3.981 3.960 0.001 0.000 0.231 197 G HA3 0.020 3.981 3.960 0.001 0.000 0.231 197 G C 0.765 175.684 174.900 0.032 0.000 0.984 197 G CA 0.177 45.288 45.100 0.020 0.000 0.660 197 G HN 1.158 nan 8.290 nan 0.000 0.525 198 G N 0.049 108.872 108.800 0.038 0.000 2.391 198 G HA2 0.422 4.383 3.960 0.001 0.000 0.234 198 G HA3 0.422 4.383 3.960 0.001 0.000 0.234 198 G C 0.353 175.288 174.900 0.059 0.000 1.284 198 G CA 0.417 45.554 45.100 0.061 0.000 0.873 198 G HN 0.525 nan 8.290 nan 0.000 0.549 199 K N 1.111 121.553 120.400 0.070 0.000 2.168 199 K HA 0.168 4.488 4.320 0.001 0.000 0.258 199 K C 1.438 178.073 176.600 0.059 0.000 1.010 199 K CA -0.491 55.830 56.287 0.057 0.000 0.929 199 K CB 0.917 33.452 32.500 0.058 0.000 0.998 199 K HN 0.417 nan 8.250 nan 0.000 0.479 200 E N 1.540 121.766 120.200 0.044 0.000 2.086 200 E HA -0.292 4.059 4.350 0.001 0.000 0.200 200 E C 1.538 178.160 176.600 0.036 0.000 1.012 200 E CA 1.473 57.895 56.400 0.037 0.000 0.812 200 E CB 0.113 29.829 29.700 0.027 0.000 0.743 200 E HN 0.660 nan 8.360 nan 0.000 0.453 201 E N 0.538 120.760 120.200 0.037 0.000 2.150 201 E HA -0.191 4.159 4.350 0.001 0.000 0.193 201 E C 1.678 178.283 176.600 0.009 0.000 0.985 201 E CA 0.892 57.302 56.400 0.017 0.000 0.814 201 E CB 0.116 29.837 29.700 0.035 0.000 0.752 201 E HN 0.327 nan 8.360 nan 0.000 0.466 202 E N -0.103 120.151 120.200 0.091 0.000 2.072 202 E HA -0.138 4.213 4.350 0.001 0.000 0.191 202 E C 2.223 178.919 176.600 0.160 0.000 0.985 202 E CA 1.211 57.724 56.400 0.188 0.000 0.801 202 E CB 0.086 29.957 29.700 0.284 0.000 0.750 202 E HN 0.075 nan 8.360 nan 0.000 0.452 203 V N 1.510 121.485 119.914 0.102 0.000 2.255 203 V HA -0.324 3.797 4.120 0.001 0.000 0.247 203 V C 2.345 178.475 176.094 0.060 0.000 1.051 203 V CA 2.036 64.383 62.300 0.078 0.000 1.018 203 V CB -0.812 31.043 31.823 0.054 0.000 0.641 203 V HN 0.366 nan 8.190 nan 0.000 0.445 204 A N -1.013 121.824 122.820 0.029 0.000 1.978 204 A HA -0.218 4.102 4.320 0.001 0.000 0.220 204 A C 2.284 179.863 177.584 -0.009 0.000 1.170 204 A CA 1.728 53.769 52.037 0.007 0.000 0.636 204 A CB -0.415 18.579 19.000 -0.011 0.000 0.810 204 A HN 0.373 nan 8.150 nan 0.000 0.448 205 K N -0.367 120.000 120.400 -0.054 0.000 2.155 205 K HA 0.104 4.425 4.320 0.001 0.000 0.203 205 K C 1.793 178.447 176.600 0.091 0.000 1.052 205 K CA 0.758 56.985 56.287 -0.100 0.000 0.948 205 K CB -0.408 31.815 32.500 -0.461 0.000 0.728 205 K HN 0.573 nan 8.250 nan 0.000 0.448 206 L N -0.099 121.221 121.223 0.162 0.000 2.156 206 L HA -0.067 4.273 4.340 0.001 0.000 0.208 206 L C 2.658 179.670 176.870 0.236 0.000 1.095 206 L CA 0.777 55.763 54.840 0.243 0.000 0.770 206 L CB -0.252 41.908 42.059 0.169 0.000 0.914 206 L HN 0.130 nan 8.230 nan 0.000 0.439 207 R N 0.597 121.174 120.500 0.127 0.000 2.070 207 R HA -0.206 4.135 4.340 0.001 0.000 0.233 207 R C 2.362 178.702 176.300 0.066 0.000 1.137 207 R CA 1.639 57.786 56.100 0.079 0.000 0.945 207 R CB -0.053 30.276 30.300 0.048 0.000 0.845 207 R HN 0.139 nan 8.270 nan 0.000 0.430 208 K N -0.458 119.980 120.400 0.064 0.000 2.152 208 K HA -0.189 4.131 4.320 0.001 0.000 0.206 208 K C 1.873 178.512 176.600 0.066 0.000 1.048 208 K CA 1.542 57.852 56.287 0.038 0.000 0.933 208 K CB -0.198 32.318 32.500 0.027 0.000 0.721 208 K HN 0.141 nan 8.250 nan 0.000 0.447 209 F N 0.689 120.639 119.950 -0.000 0.000 2.206 209 F HA -0.033 4.494 4.527 0.001 0.000 0.298 209 F C 1.830 177.628 175.800 -0.003 0.000 1.090 209 F CA 1.227 59.232 58.000 0.008 0.000 1.323 209 F CB -0.404 38.620 39.000 0.040 0.000 1.028 209 F HN -0.007 nan 8.300 nan 0.000 0.492 210 A N 0.369 123.041 122.820 -0.246 0.000 1.969 210 A HA -0.215 4.105 4.320 0.001 0.000 0.218 210 A C 1.976 179.402 177.584 -0.263 0.000 1.169 210 A CA 1.754 53.584 52.037 -0.344 0.000 0.635 210 A CB -1.234 17.716 19.000 -0.083 0.000 0.810 210 A HN 0.582 nan 8.150 nan 0.000 0.445 211 N N -0.611 118.000 118.700 -0.148 0.000 2.223 211 N HA -0.145 4.596 4.740 0.001 0.000 0.185 211 N C 1.476 176.907 175.510 -0.132 0.000 1.016 211 N CA 2.032 55.030 53.050 -0.086 0.000 0.863 211 N CB -0.504 37.929 38.487 -0.090 0.000 0.983 211 N HN 0.451 nan 8.380 nan 0.000 0.429 212 C N 0.037 119.215 119.300 -0.203 0.000 2.466 212 C HA 0.077 4.538 4.460 0.001 0.000 0.278 212 C C 2.412 177.245 174.990 -0.262 0.000 1.288 212 C CA 0.216 59.111 59.018 -0.203 0.000 1.722 212 C CB -1.266 26.371 27.740 -0.172 0.000 2.017 212 C HN 0.659 nan 8.230 nan 0.000 0.488 213 I N 0.448 120.782 120.570 -0.393 0.000 2.830 213 I HA 0.132 4.303 4.170 0.001 0.000 0.263 213 I C 2.239 178.260 176.117 -0.159 0.000 1.230 213 I CA 1.549 62.667 61.300 -0.303 0.000 1.480 213 I CB -0.923 36.857 38.000 -0.367 0.000 1.095 213 I HN 0.234 nan 8.210 nan 0.000 0.455 214 G N 2.008 110.712 108.800 -0.160 0.000 2.394 214 G HA2 -0.170 3.790 3.960 0.001 0.000 0.214 214 G HA3 -0.170 3.790 3.960 0.001 0.000 0.214 214 G C 1.539 176.429 174.900 -0.016 0.000 1.176 214 G CA 0.639 45.699 45.100 -0.067 0.000 0.786 214 G HN 0.348 nan 8.290 nan 0.000 0.533 215 L N 0.609 121.798 121.223 -0.056 0.000 2.131 215 L HA 0.103 4.443 4.340 0.001 0.000 0.210 215 L C 2.439 179.185 176.870 -0.207 0.000 1.092 215 L CA 1.518 56.317 54.840 -0.069 0.000 0.759 215 L CB -0.751 41.269 42.059 -0.065 0.000 0.903 215 L HN 0.200 nan 8.230 nan 0.000 0.435 216 L N -1.135 119.941 121.223 -0.244 0.000 2.017 216 L HA -0.174 4.167 4.340 0.001 0.000 0.208 216 L C 2.351 179.068 176.870 -0.254 0.000 1.073 216 L CA 1.813 56.460 54.840 -0.322 0.000 0.745 216 L CB -0.990 40.893 42.059 -0.294 0.000 0.894 216 L HN 0.273 nan 8.230 nan 0.000 0.432 217 F N 0.158 119.971 119.950 -0.227 0.000 2.091 217 F HA -0.316 4.212 4.527 0.001 0.000 0.299 217 F C 2.663 178.380 175.800 -0.138 0.000 1.103 217 F CA 2.222 60.116 58.000 -0.177 0.000 1.228 217 F CB -0.283 38.630 39.000 -0.146 0.000 0.984 217 F HN 0.256 nan 8.300 nan 0.000 0.477 218 Q N 0.101 119.937 119.800 0.061 0.000 2.167 218 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 218 Q C 2.051 177.995 176.000 -0.093 0.000 0.970 218 Q CA 1.661 57.492 55.803 0.047 0.000 0.855 218 Q CB -0.534 28.286 28.738 0.137 0.000 0.911 218 Q HN 0.348 nan 8.270 nan 0.000 0.438 219 V N -0.808 118.979 119.914 -0.211 0.000 2.358 219 V HA -0.180 3.940 4.120 0.001 0.000 0.246 219 V C 2.171 178.141 176.094 -0.205 0.000 1.047 219 V CA 1.410 63.574 62.300 -0.226 0.000 1.035 219 V CB -0.458 31.106 31.823 -0.432 0.000 0.658 219 V HN 0.173 nan 8.190 nan 0.000 0.452 220 V N 0.488 120.225 119.914 -0.294 0.000 2.427 220 V HA -0.258 3.863 4.120 0.001 0.000 0.248 220 V C 2.318 178.265 176.094 -0.244 0.000 1.051 220 V CA 2.308 64.429 62.300 -0.298 0.000 1.048 220 V CB -0.617 30.953 31.823 -0.421 0.000 0.666 220 V HN 0.625 nan 8.190 nan 0.000 0.456 221 D N 0.104 120.345 120.400 -0.264 0.000 2.144 221 D HA -0.191 4.450 4.640 0.001 0.000 0.199 221 D C 1.775 178.045 176.300 -0.050 0.000 0.984 221 D CA 1.259 55.166 54.000 -0.154 0.000 0.834 221 D CB -0.108 40.644 40.800 -0.080 0.000 0.955 221 D HN 0.376 nan 8.370 nan 0.000 0.465 222 D N -0.474 119.917 120.400 -0.016 0.000 2.178 222 D HA -0.069 4.572 4.640 0.001 0.000 0.202 222 D C 2.202 178.514 176.300 0.019 0.000 0.974 222 D CA 0.437 54.462 54.000 0.041 0.000 0.841 222 D CB -0.021 40.846 40.800 0.113 0.000 0.953 222 D HN 0.393 nan 8.370 nan 0.000 0.478 223 I N 0.564 121.122 120.570 -0.020 0.000 2.133 223 I HA -0.226 3.944 4.170 0.001 0.000 0.238 223 I C 2.420 178.524 176.117 -0.021 0.000 1.074 223 I CA 0.689 61.977 61.300 -0.019 0.000 1.342 223 I CB -0.332 37.640 38.000 -0.047 0.000 1.053 223 I HN -0.062 nan 8.210 nan 0.000 0.404 224 L N 0.511 121.705 121.223 -0.048 0.000 2.129 224 L HA -0.288 4.052 4.340 0.001 0.000 0.212 224 L C 2.186 179.049 176.870 -0.013 0.000 1.087 224 L CA 1.504 56.322 54.840 -0.038 0.000 0.757 224 L CB -0.800 41.220 42.059 -0.064 0.000 0.896 224 L HN 0.323 nan 8.230 nan 0.000 0.434 225 D N 0.190 120.587 120.400 -0.004 0.000 2.104 225 D HA -0.164 4.477 4.640 0.001 0.000 0.194 225 D C 1.665 177.975 176.300 0.016 0.000 0.994 225 D CA 1.465 55.473 54.000 0.013 0.000 0.830 225 D CB 0.090 40.905 40.800 0.026 0.000 0.959 225 D HN 0.198 nan 8.370 nan 0.000 0.452 226 V N -1.114 118.811 119.914 0.018 0.000 3.272 226 V HA 0.381 4.502 4.120 0.001 0.000 0.361 226 V C 0.358 176.461 176.094 0.015 0.000 1.288 226 V CA 0.979 63.291 62.300 0.020 0.000 1.315 226 V CB -0.437 31.403 31.823 0.028 0.000 1.235 226 V HN 0.318 nan 8.190 nan 0.000 0.465 227 T N -3.911 110.649 114.554 0.010 0.000 3.622 227 T HA 0.380 4.731 4.350 0.001 0.000 0.312 227 T C 0.043 174.746 174.700 0.006 0.000 0.888 227 T CA -0.438 61.666 62.100 0.007 0.000 0.957 227 T CB 0.291 69.162 68.868 0.004 0.000 1.200 227 T HN 0.371 nan 8.240 nan 0.000 0.633 228 K N 1.745 122.148 120.400 0.006 0.000 2.509 228 K HA 0.720 5.040 4.320 0.001 0.000 0.266 228 K C -0.611 175.996 176.600 0.011 0.000 0.987 228 K CA -0.440 55.851 56.287 0.007 0.000 0.868 228 K CB 2.134 34.635 32.500 0.002 0.000 1.421 228 K HN 0.301 nan 8.250 nan 0.000 0.444 229 S N -0.838 114.869 115.700 0.012 0.000 2.651 229 S HA 0.290 4.761 4.470 0.001 0.000 0.291 229 S C 0.972 175.581 174.600 0.016 0.000 1.141 229 S CA -0.390 57.818 58.200 0.014 0.000 1.027 229 S CB 1.572 64.780 63.200 0.013 0.000 1.043 229 S HN 0.426 nan 8.310 nan 0.000 0.530 230 S N 1.153 116.864 115.700 0.017 0.000 2.380 230 S HA -0.192 4.278 4.470 0.001 0.000 0.229 230 S C 1.760 176.371 174.600 0.018 0.000 1.043 230 S CA 1.859 60.071 58.200 0.019 0.000 1.038 230 S CB -0.564 62.648 63.200 0.020 0.000 0.872 230 S HN 0.839 nan 8.310 nan 0.000 0.456 231 K N 0.912 121.321 120.400 0.015 0.000 2.147 231 K HA -0.115 4.205 4.320 0.001 0.000 0.205 231 K C 1.972 178.582 176.600 0.016 0.000 1.049 231 K CA 1.239 57.535 56.287 0.014 0.000 0.936 231 K CB -0.022 32.485 32.500 0.012 0.000 0.722 231 K HN 0.436 nan 8.250 nan 0.000 0.446 232 E N 0.420 120.630 120.200 0.016 0.000 2.046 232 E HA -0.125 4.225 4.350 0.001 0.000 0.190 232 E C 2.031 178.643 176.600 0.020 0.000 0.982 232 E CA 0.851 57.262 56.400 0.018 0.000 0.800 232 E CB 0.021 29.730 29.700 0.015 0.000 0.756 232 E HN 0.316 nan 8.360 nan 0.000 0.449 233 L N -0.205 121.029 121.223 0.019 0.000 2.291 233 L HA 0.013 4.354 4.340 0.001 0.000 0.214 233 L C 1.684 178.571 176.870 0.029 0.000 1.120 233 L CA 0.796 55.649 54.840 0.021 0.000 0.799 233 L CB -0.392 41.679 42.059 0.020 0.000 0.925 233 L HN 0.376 nan 8.230 nan 0.000 0.446 234 G N 1.090 109.905 108.800 0.025 0.000 2.184 234 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 234 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 234 G C 0.240 175.156 174.900 0.026 0.000 0.975 234 G CA 0.789 45.903 45.100 0.023 0.000 0.642 234 G HN 0.520 nan 8.290 nan 0.000 0.536 235 K N -0.721 119.697 120.400 0.031 0.000 2.512 235 K HA 0.667 4.987 4.320 0.001 0.000 0.263 235 K C -0.390 176.232 176.600 0.036 0.000 0.966 235 K CA -0.567 55.743 56.287 0.038 0.000 0.851 235 K CB 0.945 33.474 32.500 0.047 0.000 1.395 235 K HN 0.032 nan 8.250 nan 0.000 0.440 236 T N 1.132 115.710 114.554 0.041 0.000 2.831 236 T HA 0.309 4.659 4.350 0.001 0.000 0.291 236 T C -0.063 174.660 174.700 0.038 0.000 0.981 236 T CA -0.139 61.984 62.100 0.038 0.000 1.174 236 T CB 0.337 69.231 68.868 0.044 0.000 0.929 236 T HN 0.638 nan 8.240 nan 0.000 0.532 237 A N 2.259 125.098 122.820 0.032 0.000 2.386 237 A HA 0.876 5.196 4.320 0.001 0.000 0.308 237 A C 1.252 178.852 177.584 0.028 0.000 1.128 237 A CA -0.256 51.799 52.037 0.030 0.000 0.789 237 A CB 1.030 20.045 19.000 0.025 0.000 1.325 237 A HN 1.462 nan 8.150 nan 0.000 0.437 238 G N 0.407 109.224 108.800 0.028 0.000 2.205 238 G HA2 -0.293 3.668 3.960 0.001 0.000 0.261 238 G HA3 -0.293 3.668 3.960 0.001 0.000 0.261 238 G C 0.754 175.671 174.900 0.028 0.000 0.980 238 G CA 1.089 46.205 45.100 0.027 0.000 0.632 238 G HN 1.326 nan 8.290 nan 0.000 0.533 239 K N 1.092 121.511 120.400 0.031 0.000 2.442 239 K HA 0.128 4.449 4.320 0.001 0.000 0.198 239 K C 1.390 178.009 176.600 0.031 0.000 1.044 239 K CA 1.445 57.751 56.287 0.031 0.000 0.948 239 K CB -0.236 32.285 32.500 0.034 0.000 0.762 239 K HN 0.264 nan 8.250 nan 0.000 0.472 240 D N 0.326 120.746 120.400 0.034 0.000 2.264 240 D HA -0.062 4.579 4.640 0.001 0.000 0.208 240 D C 1.333 177.652 176.300 0.031 0.000 0.966 240 D CA 0.676 54.698 54.000 0.036 0.000 0.864 240 D CB 0.120 40.947 40.800 0.045 0.000 0.933 240 D HN 0.103 nan 8.370 nan 0.000 0.499 241 L N 0.159 121.399 121.223 0.028 0.000 2.127 241 L HA 0.000 4.341 4.340 0.001 0.000 0.203 241 L C 2.192 179.075 176.870 0.021 0.000 1.080 241 L CA 0.831 55.686 54.840 0.024 0.000 0.768 241 L CB -1.346 40.727 42.059 0.023 0.000 0.924 241 L HN 0.010 nan 8.230 nan 0.000 0.444 242 V N -2.249 117.678 119.914 0.021 0.000 3.490 242 V HA 0.620 4.741 4.120 0.001 0.000 0.315 242 V C 0.488 176.593 176.094 0.018 0.000 1.284 242 V CA 0.038 62.349 62.300 0.019 0.000 1.233 242 V CB -1.004 30.830 31.823 0.019 0.000 1.101 242 V HN 0.241 nan 8.190 nan 0.000 0.425 243 A N 0.495 123.326 122.820 0.019 0.000 2.442 243 A HA 0.526 4.847 4.320 0.001 0.000 0.284 243 A C -0.572 177.022 177.584 0.016 0.000 1.058 243 A CA -0.283 51.764 52.037 0.017 0.000 0.738 243 A CB 1.126 20.138 19.000 0.019 0.000 1.242 243 A HN 0.403 nan 8.150 nan 0.000 0.421 244 D N 2.164 122.571 120.400 0.012 0.000 2.479 244 D HA 0.126 4.766 4.640 0.001 0.000 0.253 244 D C 0.113 176.418 176.300 0.010 0.000 1.278 244 D CA 1.021 55.027 54.000 0.011 0.000 1.145 244 D CB -0.198 40.607 40.800 0.009 0.000 1.118 244 D HN 0.424 nan 8.370 nan 0.000 0.513 245 K N 2.142 122.549 120.400 0.011 0.000 2.579 245 K HA 0.237 4.558 4.320 0.001 0.000 0.250 245 K C -0.916 175.689 176.600 0.009 0.000 0.952 245 K CA -0.693 55.600 56.287 0.009 0.000 0.857 245 K CB 1.241 33.751 32.500 0.016 0.000 1.123 245 K HN 0.049 nan 8.250 nan 0.000 0.433 246 T N 3.353 117.903 114.554 -0.006 0.000 2.784 246 T HA 0.079 4.430 4.350 0.001 0.000 0.291 246 T C -0.097 174.598 174.700 -0.007 0.000 0.942 246 T CA 0.406 62.497 62.100 -0.015 0.000 1.161 246 T CB 0.138 68.984 68.868 -0.036 0.000 0.885 246 T HN 0.744 nan 8.240 nan 0.000 0.534 247 T N 1.943 116.512 114.554 0.024 0.000 2.926 247 T HA 0.455 4.806 4.350 0.001 0.000 0.289 247 T C 0.793 175.530 174.700 0.062 0.000 1.054 247 T CA -0.813 61.337 62.100 0.084 0.000 1.015 247 T CB 0.884 69.819 68.868 0.111 0.000 1.167 247 T HN 0.390 nan 8.240 nan 0.000 0.526 248 Y N 1.003 121.386 120.300 0.138 0.000 2.163 248 Y HA 0.137 4.688 4.550 0.001 0.000 0.288 248 Y C -0.739 175.205 175.900 0.072 0.000 1.136 248 Y CA 1.149 59.316 58.100 0.111 0.000 1.147 248 Y CB -1.712 36.819 38.460 0.119 0.000 0.987 248 Y HN 0.535 nan 8.280 nan 0.000 0.509 249 P HA -0.222 nan 4.420 nan 0.000 0.216 249 P C 1.359 178.717 177.300 0.095 0.000 1.150 249 P CA 2.109 65.287 63.100 0.130 0.000 0.837 249 P CB -0.060 31.696 31.700 0.093 0.000 0.786 250 K N -0.017 120.433 120.400 0.083 0.000 2.025 250 K HA -0.101 4.220 4.320 0.001 0.000 0.207 250 K C 1.991 178.622 176.600 0.051 0.000 1.049 250 K CA 1.242 57.562 56.287 0.054 0.000 0.933 250 K CB -0.747 31.776 32.500 0.040 0.000 0.714 250 K HN 0.095 nan 8.250 nan 0.000 0.438 251 L N 1.009 122.264 121.223 0.054 0.000 2.217 251 L HA -0.016 4.325 4.340 0.001 0.000 0.211 251 L C 1.777 178.690 176.870 0.071 0.000 1.107 251 L CA 1.005 55.871 54.840 0.043 0.000 0.783 251 L CB 0.083 42.140 42.059 -0.004 0.000 0.919 251 L HN 0.456 nan 8.230 nan 0.000 0.442 252 I N -4.410 116.226 120.570 0.110 0.000 3.809 252 I HA 0.461 4.632 4.170 0.001 0.000 0.325 252 I C 0.425 176.590 176.117 0.080 0.000 1.447 252 I CA -0.290 61.065 61.300 0.092 0.000 1.027 252 I CB 0.302 38.367 38.000 0.108 0.000 1.567 252 I HN 0.040 nan 8.210 nan 0.000 0.616 253 G N 1.159 110.004 108.800 0.076 0.000 2.860 253 G HA2 -0.199 3.762 3.960 0.001 0.000 0.553 253 G HA3 -0.199 3.762 3.960 0.001 0.000 0.553 253 G C 0.126 175.066 174.900 0.068 0.000 1.439 253 G CA -0.251 44.886 45.100 0.061 0.000 0.879 253 G HN 0.118 nan 8.290 nan 0.000 0.545 254 V N 0.392 120.336 119.914 0.050 0.000 2.535 254 V HA -0.026 4.094 4.120 0.001 0.000 0.246 254 V C 2.635 178.751 176.094 0.036 0.000 1.045 254 V CA 2.570 64.896 62.300 0.044 0.000 1.058 254 V CB -0.267 31.575 31.823 0.031 0.000 0.689 254 V HN 0.707 nan 8.190 nan 0.000 0.461 255 E N 0.103 120.323 120.200 0.033 0.000 2.072 255 E HA -0.134 4.217 4.350 0.001 0.000 0.191 255 E C 2.209 178.829 176.600 0.033 0.000 0.985 255 E CA 0.781 57.198 56.400 0.028 0.000 0.801 255 E CB -0.195 29.519 29.700 0.023 0.000 0.750 255 E HN 0.409 nan 8.360 nan 0.000 0.452 256 K N 0.483 120.906 120.400 0.038 0.000 2.288 256 K HA 0.072 4.393 4.320 0.001 0.000 0.201 256 K C 2.183 178.819 176.600 0.060 0.000 1.048 256 K CA 0.333 56.643 56.287 0.038 0.000 0.956 256 K CB -0.046 32.472 32.500 0.029 0.000 0.746 256 K HN -0.060 nan 8.250 nan 0.000 0.461 257 S N 0.958 116.698 115.700 0.066 0.000 2.377 257 S HA -0.013 4.458 4.470 0.001 0.000 0.223 257 S C 1.760 176.373 174.600 0.021 0.000 1.030 257 S CA 0.924 59.165 58.200 0.069 0.000 0.970 257 S CB 0.138 63.384 63.200 0.076 0.000 0.830 257 S HN 0.280 nan 8.310 nan 0.000 0.473 258 K N 1.137 121.544 120.400 0.011 0.000 2.097 258 K HA -0.082 4.238 4.320 0.001 0.000 0.205 258 K C 2.220 178.818 176.600 -0.004 0.000 1.050 258 K CA 0.976 57.254 56.287 -0.014 0.000 0.938 258 K CB -0.141 32.363 32.500 0.006 0.000 0.718 258 K HN 0.285 nan 8.250 nan 0.000 0.442 259 E N 1.133 121.352 120.200 0.032 0.000 2.051 259 E HA -0.214 4.136 4.350 0.001 0.000 0.192 259 E C 1.843 178.493 176.600 0.084 0.000 0.991 259 E CA 1.181 57.609 56.400 0.047 0.000 0.799 259 E CB -0.174 29.554 29.700 0.047 0.000 0.748 259 E HN 0.194 nan 8.360 nan 0.000 0.449 260 F N 1.545 121.424 119.950 -0.118 0.000 2.216 260 F HA -0.023 4.505 4.527 0.001 0.000 0.300 260 F C 2.163 177.853 175.800 -0.183 0.000 1.085 260 F CA 1.180 59.078 58.000 -0.170 0.000 1.326 260 F CB -0.917 37.919 39.000 -0.273 0.000 1.027 260 F HN 0.086 nan 8.300 nan 0.000 0.497 261 A N 0.421 123.084 122.820 -0.262 0.000 1.845 261 A HA -0.207 4.114 4.320 0.001 0.000 0.215 261 A C 2.076 179.499 177.584 -0.268 0.000 1.195 261 A CA 1.977 53.791 52.037 -0.371 0.000 0.616 261 A CB -1.144 17.687 19.000 -0.282 0.000 0.832 261 A HN 0.401 nan 8.150 nan 0.000 0.443 262 D N -0.789 119.527 120.400 -0.139 0.000 2.149 262 D HA -0.184 4.456 4.640 0.001 0.000 0.198 262 D C 2.029 178.291 176.300 -0.064 0.000 0.990 262 D CA 1.574 55.527 54.000 -0.077 0.000 0.839 262 D CB -0.375 40.430 40.800 0.008 0.000 0.948 262 D HN 0.607 nan 8.370 nan 0.000 0.460 263 R N 0.704 121.179 120.500 -0.040 0.000 2.081 263 R HA -0.082 4.259 4.340 0.001 0.000 0.235 263 R C 2.429 178.691 176.300 -0.064 0.000 1.131 263 R CA 0.839 56.938 56.100 -0.002 0.000 0.960 263 R CB -0.362 29.998 30.300 0.100 0.000 0.856 263 R HN 0.150 nan 8.270 nan 0.000 0.436 264 L N 0.765 121.870 121.223 -0.196 0.000 2.046 264 L HA -0.173 4.168 4.340 0.001 0.000 0.208 264 L C 2.317 179.083 176.870 -0.172 0.000 1.077 264 L CA 1.547 56.240 54.840 -0.245 0.000 0.747 264 L CB -0.599 41.180 42.059 -0.467 0.000 0.896 264 L HN 0.351 nan 8.230 nan 0.000 0.432 265 N N 0.171 118.763 118.700 -0.180 0.000 2.166 265 N HA -0.169 4.572 4.740 0.001 0.000 0.186 265 N C 1.945 177.426 175.510 -0.048 0.000 1.019 265 N CA 1.242 54.213 53.050 -0.132 0.000 0.856 265 N CB 0.073 38.447 38.487 -0.188 0.000 0.993 265 N HN 0.108 nan 8.380 nan 0.000 0.426 266 R N -0.042 120.437 120.500 -0.035 0.000 2.092 266 R HA -0.078 4.263 4.340 0.001 0.000 0.231 266 R C 1.652 177.962 176.300 0.016 0.000 1.119 266 R CA 1.023 57.125 56.100 0.003 0.000 0.970 266 R CB -0.316 29.989 30.300 0.008 0.000 0.864 266 R HN 0.292 nan 8.270 nan 0.000 0.440 267 E N 1.352 121.554 120.200 0.004 0.000 2.106 267 E HA -0.094 4.257 4.350 0.001 0.000 0.192 267 E C 1.710 178.340 176.600 0.050 0.000 0.984 267 E CA 1.543 57.954 56.400 0.019 0.000 0.806 267 E CB -0.183 29.519 29.700 0.003 0.000 0.750 267 E HN 0.246 nan 8.360 nan 0.000 0.458 268 A N 0.960 123.804 122.820 0.040 0.000 1.865 268 A HA -0.244 4.076 4.320 0.001 0.000 0.217 268 A C 2.177 179.919 177.584 0.263 0.000 1.191 268 A CA 1.957 54.075 52.037 0.135 0.000 0.623 268 A CB -0.715 18.315 19.000 0.050 0.000 0.826 268 A HN 0.399 nan 8.150 nan 0.000 0.444 269 Q N -0.876 119.018 119.800 0.157 0.000 2.291 269 Q HA -0.167 4.174 4.340 0.001 0.000 0.205 269 Q C 1.877 177.929 176.000 0.086 0.000 0.970 269 Q CA 1.245 57.117 55.803 0.116 0.000 0.876 269 Q CB -0.116 28.662 28.738 0.067 0.000 0.935 269 Q HN 0.795 nan 8.270 nan 0.000 0.455 270 E N 0.514 120.762 120.200 0.081 0.000 2.072 270 E HA -0.160 4.190 4.350 0.001 0.000 0.191 270 E C 2.079 178.723 176.600 0.074 0.000 0.985 270 E CA 0.614 57.049 56.400 0.059 0.000 0.801 270 E CB 0.249 29.977 29.700 0.047 0.000 0.750 270 E HN 0.269 nan 8.360 nan 0.000 0.452 271 Q N -0.043 119.825 119.800 0.114 0.000 2.226 271 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 271 Q C 2.039 178.114 176.000 0.125 0.000 0.975 271 Q CA 0.920 56.799 55.803 0.127 0.000 0.866 271 Q CB 0.009 28.878 28.738 0.219 0.000 0.915 271 Q HN 0.376 nan 8.270 nan 0.000 0.440 272 L N 0.107 121.399 121.223 0.114 0.000 2.591 272 L HA 0.035 4.375 4.340 0.001 0.000 0.228 272 L C 1.888 178.841 176.870 0.138 0.000 1.133 272 L CA -0.115 54.812 54.840 0.144 0.000 0.880 272 L CB -0.162 41.880 42.059 -0.028 0.000 1.033 272 L HN 0.107 nan 8.230 nan 0.000 0.450 273 L N -0.410 120.855 121.223 0.069 0.000 2.549 273 L HA -0.211 4.130 4.340 0.001 0.000 0.229 273 L C 2.380 179.239 176.870 -0.017 0.000 1.158 273 L CA 0.654 55.505 54.840 0.018 0.000 0.842 273 L CB -0.457 41.604 42.059 0.004 0.000 0.952 273 L HN 0.405 nan 8.230 nan 0.000 0.452 274 H N -0.152 118.833 119.070 -0.141 0.000 2.387 274 H HA -0.060 4.497 4.556 0.001 0.000 0.299 274 H C 0.335 175.371 175.328 -0.487 0.000 1.090 274 H CA 1.096 56.932 56.048 -0.353 0.000 1.332 274 H CB 0.115 29.546 29.762 -0.552 0.000 1.386 274 H HN 0.081 nan 8.280 nan 0.000 0.516 275 F N -0.427 119.507 119.950 -0.027 0.000 2.408 275 F HA 0.201 4.729 4.527 0.001 0.000 0.325 275 F C 0.863 176.639 175.800 -0.039 0.000 1.082 275 F CA -0.918 57.054 58.000 -0.046 0.000 1.032 275 F CB 0.426 39.416 39.000 -0.018 0.000 1.259 275 F HN 0.113 nan 8.300 nan 0.000 0.503 276 H N 3.694 122.845 119.070 0.135 0.000 2.897 276 H HA 0.043 4.599 4.556 0.001 0.000 0.347 276 H C -1.704 173.664 175.328 0.068 0.000 1.068 276 H CA -1.209 54.879 56.048 0.067 0.000 1.426 276 H CB 1.452 31.252 29.762 0.063 0.000 1.410 276 H HN 0.228 nan 8.280 nan 0.000 0.597 277 P HA -0.145 nan 4.420 nan 0.000 0.223 277 P C 1.278 178.640 177.300 0.104 0.000 1.144 277 P CA 1.222 64.319 63.100 -0.005 0.000 0.783 277 P CB -0.002 31.647 31.700 -0.086 0.000 0.771 278 H N 0.133 119.347 119.070 0.241 0.000 2.384 278 H HA 0.125 4.681 4.556 0.001 0.000 0.300 278 H C 2.001 177.311 175.328 -0.029 0.000 1.057 278 H CA 0.913 57.019 56.048 0.097 0.000 1.370 278 H CB 0.284 30.122 29.762 0.127 0.000 1.417 278 H HN -0.033 nan 8.280 nan 0.000 0.527 279 R N 0.211 120.767 120.500 0.093 0.000 2.075 279 R HA -0.040 4.301 4.340 0.001 0.000 0.232 279 R C 2.497 178.672 176.300 -0.209 0.000 1.126 279 R CA 1.083 57.147 56.100 -0.060 0.000 0.963 279 R CB -0.146 30.170 30.300 0.027 0.000 0.858 279 R HN 0.262 nan 8.270 nan 0.000 0.435 280 A N 0.960 123.687 122.820 -0.156 0.000 2.067 280 A HA -0.062 4.258 4.320 0.001 0.000 0.219 280 A C 2.290 179.671 177.584 -0.338 0.000 1.158 280 A CA 1.352 53.247 52.037 -0.236 0.000 0.661 280 A CB -0.498 18.443 19.000 -0.098 0.000 0.801 280 A HN 0.401 nan 8.150 nan 0.000 0.452 281 A N 0.631 123.185 122.820 -0.445 0.000 1.927 281 A HA -0.151 4.170 4.320 0.001 0.000 0.220 281 A C 0.244 177.316 177.584 -0.854 0.000 1.185 281 A CA 2.162 53.782 52.037 -0.696 0.000 0.639 281 A CB -1.657 16.725 19.000 -1.030 0.000 0.820 281 A HN 0.470 nan 8.150 nan 0.000 0.451 282 P HA -0.095 nan 4.420 nan 0.000 0.216 282 P C 1.529 178.680 177.300 -0.249 0.000 1.153 282 P CA 0.769 63.504 63.100 -0.609 0.000 0.848 282 P CB -0.131 31.299 31.700 -0.450 0.000 0.787 283 L N -1.427 119.657 121.223 -0.232 0.000 2.046 283 L HA -0.166 4.175 4.340 0.001 0.000 0.208 283 L C 2.370 179.223 176.870 -0.029 0.000 1.077 283 L CA 1.409 56.176 54.840 -0.122 0.000 0.747 283 L CB -0.783 41.067 42.059 -0.348 0.000 0.896 283 L HN -0.050 nan 8.230 nan 0.000 0.432 284 I N -0.141 120.362 120.570 -0.111 0.000 2.252 284 I HA -0.259 3.911 4.170 0.001 0.000 0.245 284 I C 2.785 178.902 176.117 0.000 0.000 1.102 284 I CA 1.161 62.438 61.300 -0.040 0.000 1.385 284 I CB -0.384 37.564 38.000 -0.087 0.000 1.064 284 I HN 0.176 nan 8.210 nan 0.000 0.414 285 A N 0.617 123.428 122.820 -0.015 0.000 1.933 285 A HA -0.145 4.176 4.320 0.001 0.000 0.218 285 A C 2.290 179.948 177.584 0.123 0.000 1.175 285 A CA 1.356 53.438 52.037 0.075 0.000 0.628 285 A CB -0.784 18.381 19.000 0.275 0.000 0.814 285 A HN 0.390 nan 8.150 nan 0.000 0.444 286 L N -1.024 120.288 121.223 0.148 0.000 2.217 286 L HA -0.136 4.205 4.340 0.001 0.000 0.211 286 L C 3.012 180.000 176.870 0.195 0.000 1.107 286 L CA 0.789 55.765 54.840 0.226 0.000 0.783 286 L CB -0.425 41.773 42.059 0.231 0.000 0.919 286 L HN 0.464 nan 8.230 nan 0.000 0.442 287 A N 0.081 122.993 122.820 0.154 0.000 1.930 287 A HA -0.173 4.148 4.320 0.001 0.000 0.217 287 A C 2.032 179.613 177.584 -0.005 0.000 1.175 287 A CA 1.450 53.546 52.037 0.098 0.000 0.627 287 A CB -0.408 18.678 19.000 0.145 0.000 0.815 287 A HN 0.410 nan 8.150 nan 0.000 0.443 288 N N -1.428 117.282 118.700 0.015 0.000 2.188 288 N HA -0.153 4.587 4.740 0.001 0.000 0.184 288 N C 1.652 177.173 175.510 0.018 0.000 1.018 288 N CA 1.643 54.681 53.050 -0.019 0.000 0.858 288 N CB -0.491 38.016 38.487 0.034 0.000 0.989 288 N HN 0.737 nan 8.380 nan 0.000 0.426 289 Y N 1.728 122.008 120.300 -0.033 0.000 2.145 289 Y HA -0.068 4.482 4.550 0.001 0.000 0.286 289 Y C 2.294 178.174 175.900 -0.034 0.000 1.145 289 Y CA 1.188 59.294 58.100 0.009 0.000 1.148 289 Y CB -0.265 38.241 38.460 0.076 0.000 0.981 289 Y HN -0.094 nan 8.280 nan 0.000 0.507 290 I N 0.490 120.985 120.570 -0.125 0.000 2.335 290 I HA -0.356 3.814 4.170 0.001 0.000 0.251 290 I C 2.509 178.387 176.117 -0.398 0.000 1.129 290 I CA 1.345 62.499 61.300 -0.243 0.000 1.402 290 I CB -0.433 37.567 38.000 0.001 0.000 1.069 290 I HN 0.419 nan 8.210 nan 0.000 0.424 291 A N -0.726 121.847 122.820 -0.412 0.000 2.030 291 A HA -0.040 4.281 4.320 0.001 0.000 0.215 291 A C 1.547 178.708 177.584 -0.704 0.000 1.164 291 A CA 0.922 52.576 52.037 -0.638 0.000 0.697 291 A CB -0.309 18.176 19.000 -0.858 0.000 0.827 291 A HN 0.522 nan 8.150 nan 0.000 0.457 292 Y N 0.209 120.417 120.300 -0.152 0.000 2.588 292 Y HA 0.196 4.746 4.550 0.001 0.000 0.247 292 Y C 0.677 176.515 175.900 -0.104 0.000 1.157 292 Y CA -0.902 57.134 58.100 -0.107 0.000 1.215 292 Y CB 0.246 38.669 38.460 -0.062 0.000 1.245 292 Y HN 0.266 nan 8.280 nan 0.000 0.534 293 R N 0.076 120.487 120.500 -0.148 0.000 2.640 293 R HA 0.025 4.366 4.340 0.001 0.000 0.270 293 R C -0.632 175.617 176.300 -0.086 0.000 1.024 293 R CA 0.334 56.317 56.100 -0.195 0.000 1.085 293 R CB 0.470 30.420 30.300 -0.584 0.000 0.963 293 R HN 0.051 nan 8.270 nan 0.000 0.426 294 D N 0.281 120.680 120.400 -0.002 0.000 2.340 294 D HA 0.006 4.646 4.640 0.001 0.000 0.220 294 D C -0.143 176.151 176.300 -0.011 0.000 1.039 294 D CA 0.602 54.606 54.000 0.007 0.000 0.866 294 D CB 0.113 40.939 40.800 0.043 0.000 0.913 294 D HN 0.706 nan 8.370 nan 0.000 0.523 295 N N 0.000 118.681 118.700 -0.031 0.000 1.763 295 N HA 0.000 4.741 4.740 0.001 0.000 0.220 295 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 295 N CB 0.000 38.502 38.487 0.026 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667