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 1tf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETEGX DATA SEQUENCE XRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.061 177.584 -0.871 0.000 1.274 1 A CA 0.000 51.257 52.037 -1.300 0.000 0.836 1 A CB 0.000 18.474 19.000 -0.877 0.000 0.831 2 P HA 0.400 nan 4.420 nan 0.000 0.274 2 P C -0.583 176.483 177.300 -0.389 0.000 1.237 2 P CA 0.026 62.803 63.100 -0.538 0.000 0.793 2 P CB 0.536 31.951 31.700 -0.475 0.000 0.977 3 D N 0.356 120.614 120.400 -0.236 0.000 2.399 3 D HA 0.111 4.751 4.640 -0.001 0.000 0.241 3 D C -0.239 175.962 176.300 -0.165 0.000 1.133 3 D CA -0.123 53.777 54.000 -0.166 0.000 0.890 3 D CB 0.258 40.995 40.800 -0.105 0.000 1.201 3 D HN 0.051 nan 8.370 nan 0.000 0.432 4 I N 4.359 124.846 120.570 -0.138 0.000 2.315 4 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 4 I C -2.104 173.969 176.117 -0.074 0.000 1.006 4 I CA -2.713 58.524 61.300 -0.106 0.000 1.265 4 I CB 0.896 38.833 38.000 -0.106 0.000 1.387 4 I HN 0.300 nan 8.210 nan 0.000 0.475 5 P HA 0.065 nan 4.420 nan 0.000 0.270 5 P C 0.876 178.147 177.300 -0.048 0.000 1.242 5 P CA -0.304 62.764 63.100 -0.053 0.000 0.768 5 P CB 0.766 32.434 31.700 -0.053 0.000 0.820 6 L N 5.283 126.482 121.223 -0.039 0.000 2.042 6 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 6 L C 2.084 178.930 176.870 -0.040 0.000 1.076 6 L CA 2.373 57.195 54.840 -0.030 0.000 0.749 6 L CB -1.348 40.700 42.059 -0.018 0.000 0.893 6 L HN 0.376 nan 8.230 nan 0.000 0.432 7 A N -0.581 122.210 122.820 -0.048 0.000 1.972 7 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 7 A C 2.029 179.554 177.584 -0.099 0.000 1.169 7 A CA 1.826 53.827 52.037 -0.060 0.000 0.635 7 A CB -0.762 18.206 19.000 -0.053 0.000 0.810 7 A HN 0.612 nan 8.150 nan 0.000 0.446 8 N N 0.071 118.703 118.700 -0.113 0.000 2.216 8 N HA -0.088 4.651 4.740 -0.001 0.000 0.183 8 N C 1.602 176.935 175.510 -0.296 0.000 1.017 8 N CA 1.497 54.424 53.050 -0.205 0.000 0.861 8 N CB -0.582 37.824 38.487 -0.135 0.000 0.986 8 N HN 0.265 nan 8.380 nan 0.000 0.428 9 V N 1.350 121.200 119.914 -0.107 0.000 2.295 9 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 9 V C 2.064 178.148 176.094 -0.017 0.000 1.049 9 V CA 1.510 63.816 62.300 0.010 0.000 1.024 9 V CB -0.440 31.404 31.823 0.034 0.000 0.648 9 V HN 0.283 nan 8.190 nan 0.000 0.447 10 K N 0.320 120.692 120.400 -0.046 0.000 2.152 10 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 10 K C 2.264 178.825 176.600 -0.065 0.000 1.048 10 K CA 1.448 57.713 56.287 -0.036 0.000 0.933 10 K CB -0.398 32.082 32.500 -0.034 0.000 0.721 10 K HN 0.495 nan 8.250 nan 0.000 0.447 11 A N 1.093 123.830 122.820 -0.138 0.000 1.930 11 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 11 A C 1.708 179.218 177.584 -0.124 0.000 1.175 11 A CA 1.216 53.163 52.037 -0.150 0.000 0.627 11 A CB -0.565 18.317 19.000 -0.197 0.000 0.815 11 A HN 0.252 nan 8.150 nan 0.000 0.443 12 H N 0.166 119.248 119.070 0.020 0.000 2.387 12 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 12 H C 2.051 177.333 175.328 -0.076 0.000 1.090 12 H CA 1.538 57.602 56.048 0.026 0.000 1.332 12 H CB -0.517 29.309 29.762 0.106 0.000 1.386 12 H HN 0.428 nan 8.280 nan 0.000 0.516 13 L N 0.091 121.357 121.223 0.072 0.000 2.046 13 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 13 L C 2.536 179.384 176.870 -0.037 0.000 1.077 13 L CA 1.437 56.288 54.840 0.018 0.000 0.747 13 L CB -0.721 41.353 42.059 0.026 0.000 0.896 13 L HN 0.211 nan 8.230 nan 0.000 0.432 14 T N -1.017 113.506 114.554 -0.052 0.000 2.720 14 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 14 T C 1.960 176.588 174.700 -0.120 0.000 1.037 14 T CA 1.135 63.193 62.100 -0.069 0.000 1.144 14 T CB -0.115 68.716 68.868 -0.062 0.000 0.864 14 T HN 0.302 nan 8.240 nan 0.000 0.444 15 Q N 0.613 120.295 119.800 -0.198 0.000 2.084 15 Q HA 0.061 4.401 4.340 -0.001 0.000 0.202 15 Q C 2.514 178.311 176.000 -0.339 0.000 0.978 15 Q CA 1.030 56.618 55.803 -0.359 0.000 0.844 15 Q CB -0.576 27.700 28.738 -0.770 0.000 0.898 15 Q HN 0.505 nan 8.270 nan 0.000 0.426 16 L N 0.236 121.295 121.223 -0.273 0.000 2.093 16 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 16 L C 2.638 179.455 176.870 -0.089 0.000 1.085 16 L CA 1.090 55.833 54.840 -0.163 0.000 0.755 16 L CB -0.522 41.490 42.059 -0.078 0.000 0.904 16 L HN 0.183 nan 8.230 nan 0.000 0.435 17 S N -0.644 115.014 115.700 -0.071 0.000 2.356 17 S HA -0.193 4.277 4.470 -0.001 0.000 0.223 17 S C 2.006 176.578 174.600 -0.047 0.000 1.032 17 S CA 2.090 60.267 58.200 -0.039 0.000 1.005 17 S CB -0.183 62.999 63.200 -0.029 0.000 0.867 17 S HN 0.411 nan 8.310 nan 0.000 0.449 18 T N 2.277 116.788 114.554 -0.072 0.000 2.746 18 T HA 0.054 4.404 4.350 -0.001 0.000 0.267 18 T C 1.716 176.377 174.700 -0.064 0.000 1.039 18 T CA 1.432 63.494 62.100 -0.065 0.000 1.142 18 T CB -0.366 68.455 68.868 -0.078 0.000 0.866 18 T HN 0.392 nan 8.240 nan 0.000 0.444 19 I N 1.283 121.799 120.570 -0.090 0.000 2.208 19 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 19 I C 2.865 178.960 176.117 -0.037 0.000 1.097 19 I CA 1.177 62.433 61.300 -0.073 0.000 1.363 19 I CB -0.431 37.507 38.000 -0.103 0.000 1.051 19 I HN 0.201 nan 8.210 nan 0.000 0.413 20 A N 0.634 123.439 122.820 -0.025 0.000 1.877 20 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 20 A C 2.535 180.117 177.584 -0.002 0.000 1.186 20 A CA 1.936 53.973 52.037 0.001 0.000 0.620 20 A CB -0.930 18.077 19.000 0.013 0.000 0.822 20 A HN 0.441 nan 8.150 nan 0.000 0.443 21 A N 0.110 122.924 122.820 -0.010 0.000 1.972 21 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 21 A C 1.791 179.370 177.584 -0.009 0.000 1.169 21 A CA 1.658 53.690 52.037 -0.008 0.000 0.635 21 A CB -0.838 18.155 19.000 -0.012 0.000 0.810 21 A HN 0.741 nan 8.150 nan 0.000 0.446 22 N N -0.621 118.069 118.700 -0.016 0.000 2.515 22 N HA -0.027 4.713 4.740 -0.001 0.000 0.185 22 N C -0.439 175.065 175.510 -0.011 0.000 1.109 22 N CA 0.467 53.508 53.050 -0.016 0.000 0.903 22 N CB 0.009 38.482 38.487 -0.024 0.000 0.969 22 N HN 0.530 nan 8.380 nan 0.000 0.450 23 N N -0.699 117.998 118.700 -0.006 0.000 2.679 23 N HA 0.218 4.957 4.740 -0.001 0.000 0.302 23 N C -0.040 175.475 175.510 0.009 0.000 1.941 23 N CA -0.125 52.926 53.050 0.001 0.000 0.875 23 N CB 1.512 40.001 38.487 0.002 0.000 1.278 23 N HN 0.044 nan 8.380 nan 0.000 0.490 24 G N -0.011 108.793 108.800 0.006 0.000 2.162 24 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 24 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 24 G C 0.929 175.836 174.900 0.013 0.000 0.976 24 G CA 0.230 45.336 45.100 0.009 0.000 0.655 24 G HN 1.007 nan 8.290 nan 0.000 0.533 25 G N -1.360 107.448 108.800 0.013 0.000 2.176 25 G HA2 0.080 4.040 3.960 -0.001 0.000 0.232 25 G HA3 0.080 4.040 3.960 -0.001 0.000 0.232 25 G C 0.003 174.918 174.900 0.026 0.000 0.986 25 G CA 0.954 46.064 45.100 0.017 0.000 0.643 25 G HN 2.404 nan 8.290 nan 0.000 0.522 26 N N -2.156 116.564 118.700 0.033 0.000 2.934 26 N HA 0.704 5.443 4.740 -0.001 0.000 0.253 26 N C -0.182 175.370 175.510 0.070 0.000 1.466 26 N CA -1.268 51.812 53.050 0.050 0.000 0.858 26 N CB 0.539 39.054 38.487 0.046 0.000 1.459 26 N HN 0.069 nan 8.380 nan 0.000 0.532 27 R N -0.436 120.129 120.500 0.108 0.000 2.834 27 R HA 0.594 4.934 4.340 -0.001 0.000 0.362 27 R C -0.772 175.672 176.300 0.241 0.000 1.147 27 R CA -0.587 55.616 56.100 0.172 0.000 1.125 27 R CB 0.936 31.341 30.300 0.174 0.000 1.361 27 R HN 0.625 nan 8.270 nan 0.000 0.598 28 A N 0.527 123.446 122.820 0.165 0.000 2.302 28 A HA 0.215 4.535 4.320 -0.001 0.000 0.285 28 A C -0.359 177.303 177.584 0.130 0.000 1.105 28 A CA -0.474 51.643 52.037 0.134 0.000 0.816 28 A CB 0.216 19.263 19.000 0.077 0.000 1.067 28 A HN 0.553 nan 8.150 nan 0.000 0.489 29 H N 0.084 119.129 119.070 -0.041 0.000 3.140 29 H HA 0.277 4.833 4.556 -0.001 0.000 0.316 29 H C 1.438 176.769 175.328 0.005 0.000 0.986 29 H CA 1.835 57.832 56.048 -0.086 0.000 1.397 29 H CB 0.250 29.956 29.762 -0.093 0.000 1.377 29 H HN 1.590 nan 8.280 nan 0.000 0.585 30 G N 4.155 112.578 108.800 -0.628 0.000 2.179 30 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 30 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 30 G C -0.020 174.800 174.900 -0.133 0.000 0.977 30 G CA 0.290 45.122 45.100 -0.446 0.000 0.641 30 G HN 0.731 nan 8.290 nan 0.000 0.533 31 R N -0.389 120.093 120.500 -0.030 0.000 2.740 31 R HA 0.496 4.835 4.340 -0.001 0.000 0.282 31 R C -1.645 174.692 176.300 0.062 0.000 0.969 31 R CA -1.881 54.232 56.100 0.022 0.000 0.918 31 R CB 1.350 31.671 30.300 0.035 0.000 1.175 31 R HN 0.039 nan 8.270 nan 0.000 0.464 32 P HA -0.093 nan 4.420 nan 0.000 0.222 32 P C 1.130 178.446 177.300 0.026 0.000 1.147 32 P CA 1.100 64.216 63.100 0.027 0.000 0.790 32 P CB 0.166 31.870 31.700 0.007 0.000 0.780 33 G N -1.177 107.652 108.800 0.048 0.000 2.471 33 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 33 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 33 G C 1.511 176.453 174.900 0.070 0.000 1.125 33 G CA 0.254 45.380 45.100 0.042 0.000 0.775 33 G HN 0.225 nan 8.290 nan 0.000 0.548 34 Y N 1.450 121.769 120.300 0.032 0.000 2.176 34 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 34 Y C 2.680 178.595 175.900 0.025 0.000 1.122 34 Y CA 1.878 60.018 58.100 0.066 0.000 1.128 34 Y CB -0.181 38.352 38.460 0.122 0.000 1.005 34 Y HN 0.118 nan 8.280 nan 0.000 0.509 35 K N 0.999 121.310 120.400 -0.149 0.000 2.103 35 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 35 K C 2.076 178.485 176.600 -0.319 0.000 1.048 35 K CA 1.536 57.614 56.287 -0.349 0.000 0.930 35 K CB -0.833 31.529 32.500 -0.230 0.000 0.716 35 K HN 0.399 nan 8.250 nan 0.000 0.444 36 A N -0.230 122.477 122.820 -0.189 0.000 1.933 36 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 36 A C 2.241 179.735 177.584 -0.151 0.000 1.175 36 A CA 2.025 53.978 52.037 -0.141 0.000 0.628 36 A CB -0.728 18.223 19.000 -0.082 0.000 0.814 36 A HN 0.364 nan 8.150 nan 0.000 0.444 37 S N -0.351 115.233 115.700 -0.194 0.000 2.356 37 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 37 S C 1.906 176.361 174.600 -0.242 0.000 1.032 37 S CA 1.426 59.521 58.200 -0.176 0.000 1.005 37 S CB -0.527 62.579 63.200 -0.157 0.000 0.867 37 S HN 0.352 nan 8.310 nan 0.000 0.449 38 V N 2.667 122.322 119.914 -0.431 0.000 2.332 38 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 38 V C 2.063 177.972 176.094 -0.308 0.000 1.055 38 V CA 1.943 64.001 62.300 -0.404 0.000 1.038 38 V CB -0.763 30.761 31.823 -0.498 0.000 0.651 38 V HN 0.392 nan 8.190 nan 0.000 0.450 39 D N -1.236 119.010 120.400 -0.258 0.000 2.144 39 D HA -0.191 4.449 4.640 -0.001 0.000 0.199 39 D C 1.900 178.107 176.300 -0.154 0.000 0.984 39 D CA 1.526 55.411 54.000 -0.192 0.000 0.834 39 D CB -0.330 40.380 40.800 -0.151 0.000 0.955 39 D HN 0.610 nan 8.370 nan 0.000 0.465 40 Y N 1.750 121.913 120.300 -0.228 0.000 2.114 40 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 40 Y C 2.196 177.931 175.900 -0.274 0.000 1.143 40 Y CA 1.297 59.273 58.100 -0.205 0.000 1.135 40 Y CB -0.456 37.899 38.460 -0.175 0.000 0.980 40 Y HN -0.201 nan 8.280 nan 0.000 0.499 41 V N 1.187 120.833 119.914 -0.447 0.000 2.295 41 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 41 V C 2.460 178.147 176.094 -0.679 0.000 1.049 41 V CA 2.367 64.228 62.300 -0.732 0.000 1.024 41 V CB -0.791 30.501 31.823 -0.884 0.000 0.648 41 V HN 0.381 nan 8.190 nan 0.000 0.447 42 K N 0.298 120.405 120.400 -0.488 0.000 2.057 42 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 42 K C 2.180 178.611 176.600 -0.281 0.000 1.049 42 K CA 1.575 57.656 56.287 -0.343 0.000 0.931 42 K CB -0.324 32.039 32.500 -0.228 0.000 0.714 42 K HN 0.428 nan 8.250 nan 0.000 0.440 43 A N 1.579 124.226 122.820 -0.287 0.000 1.902 43 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 43 A C 1.895 179.337 177.584 -0.237 0.000 1.181 43 A CA 1.364 53.272 52.037 -0.216 0.000 0.623 43 A CB -0.303 18.583 19.000 -0.191 0.000 0.818 43 A HN 0.193 nan 8.150 nan 0.000 0.443 44 K N -0.145 120.028 120.400 -0.379 0.000 2.057 44 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 44 K C 1.901 178.378 176.600 -0.205 0.000 1.049 44 K CA 1.184 57.280 56.287 -0.319 0.000 0.931 44 K CB -0.639 31.575 32.500 -0.476 0.000 0.714 44 K HN 0.547 nan 8.250 nan 0.000 0.440 45 L N 1.088 122.153 121.223 -0.263 0.000 2.056 45 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 45 L C 2.032 178.963 176.870 0.101 0.000 1.078 45 L CA 1.093 55.853 54.840 -0.134 0.000 0.749 45 L CB -0.414 41.458 42.059 -0.312 0.000 0.901 45 L HN 0.082 nan 8.230 nan 0.000 0.433 46 D N 0.275 120.685 120.400 0.017 0.000 2.117 46 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 46 D C 2.224 178.569 176.300 0.075 0.000 0.987 46 D CA 1.541 55.580 54.000 0.065 0.000 0.829 46 D CB 0.011 40.813 40.800 0.004 0.000 0.961 46 D HN 0.304 nan 8.370 nan 0.000 0.460 47 A N 0.624 123.462 122.820 0.031 0.000 2.015 47 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 47 A C 2.146 179.782 177.584 0.086 0.000 1.163 47 A CA 1.659 53.718 52.037 0.036 0.000 0.646 47 A CB -0.318 18.679 19.000 -0.005 0.000 0.806 47 A HN 0.214 nan 8.150 nan 0.000 0.448 48 A N -2.052 120.855 122.820 0.146 0.000 2.208 48 A HA 0.420 4.739 4.320 -0.001 0.000 0.209 48 A C 1.690 179.470 177.584 0.327 0.000 1.161 48 A CA 1.267 53.440 52.037 0.227 0.000 0.782 48 A CB -0.595 18.559 19.000 0.257 0.000 0.816 48 A HN 1.753 nan 8.150 nan 0.000 0.477 49 G N -2.751 106.210 108.800 0.269 0.000 2.184 49 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.206 49 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.206 49 G C 0.003 174.976 174.900 0.122 0.000 0.995 49 G CA -0.087 45.106 45.100 0.155 0.000 0.651 49 G HN 0.327 nan 8.290 nan 0.000 0.511 50 Y N 1.537 122.008 120.300 0.284 0.000 2.457 50 Y HA 0.441 4.991 4.550 -0.001 0.000 0.341 50 Y C 1.405 177.397 175.900 0.153 0.000 1.240 50 Y CA 1.096 59.369 58.100 0.289 0.000 1.437 50 Y CB 0.781 39.405 38.460 0.274 0.000 1.328 50 Y HN 0.024 nan 8.280 nan 0.000 0.588 51 T N 2.514 117.243 114.554 0.292 0.000 2.747 51 T HA 0.276 4.626 4.350 -0.001 0.000 0.301 51 T C -0.107 174.744 174.700 0.251 0.000 0.952 51 T CA -0.767 61.456 62.100 0.205 0.000 0.983 51 T CB -0.311 68.646 68.868 0.149 0.000 0.930 51 T HN 0.662 nan 8.240 nan 0.000 0.494 52 T N 0.730 115.401 114.554 0.195 0.000 2.925 52 T HA 0.698 5.047 4.350 -0.001 0.000 0.285 52 T C -0.239 174.555 174.700 0.156 0.000 1.021 52 T CA -0.817 61.391 62.100 0.180 0.000 1.042 52 T CB 1.535 70.468 68.868 0.109 0.000 1.037 52 T HN 0.324 nan 8.240 nan 0.000 0.481 53 T N 2.709 117.370 114.554 0.178 0.000 2.879 53 T HA 0.461 4.810 4.350 -0.001 0.000 0.290 53 T C -0.382 174.438 174.700 0.200 0.000 0.993 53 T CA -0.698 61.514 62.100 0.187 0.000 0.975 53 T CB 0.872 69.876 68.868 0.227 0.000 0.981 53 T HN 0.561 nan 8.240 nan 0.000 0.439 54 L N 3.446 124.780 121.223 0.185 0.000 2.261 54 L HA 0.415 4.755 4.340 -0.001 0.000 0.289 54 L C 0.508 177.548 176.870 0.283 0.000 1.059 54 L CA -0.470 54.505 54.840 0.226 0.000 0.816 54 L CB 1.003 43.172 42.059 0.184 0.000 1.191 54 L HN 0.564 nan 8.230 nan 0.000 0.431 55 Q N 4.350 124.359 119.800 0.349 0.000 2.360 55 Q HA 0.262 4.601 4.340 -0.001 0.000 0.254 55 Q C -0.880 175.294 176.000 0.289 0.000 0.975 55 Q CA -0.530 55.500 55.803 0.378 0.000 0.912 55 Q CB 1.019 30.073 28.738 0.527 0.000 1.212 55 Q HN 0.552 nan 8.270 nan 0.000 0.452 56 Q N 3.324 123.201 119.800 0.128 0.000 2.230 56 Q HA 0.496 4.836 4.340 -0.001 0.000 0.248 56 Q C -0.884 174.934 176.000 -0.303 0.000 0.915 56 Q CA -0.384 55.312 55.803 -0.179 0.000 0.900 56 Q CB 1.059 29.698 28.738 -0.164 0.000 1.229 56 Q HN 0.582 nan 8.270 nan 0.000 0.439 57 F N -2.403 117.231 119.950 -0.527 0.000 2.685 57 F HA 0.693 5.220 4.527 -0.001 0.000 0.315 57 F C -0.921 174.682 175.800 -0.328 0.000 1.126 57 F CA -1.060 56.537 58.000 -0.671 0.000 0.950 57 F CB 1.423 39.653 39.000 -1.284 0.000 1.360 57 F HN 0.177 nan 8.300 nan 0.000 0.469 58 T N 1.131 115.700 114.554 0.026 0.000 2.812 58 T HA 0.613 4.963 4.350 -0.001 0.000 0.282 58 T C -1.248 173.558 174.700 0.176 0.000 0.990 58 T CA -0.657 61.464 62.100 0.036 0.000 0.960 58 T CB 1.355 70.234 68.868 0.018 0.000 0.948 58 T HN 0.791 nan 8.240 nan 0.000 0.438 59 S N 1.448 117.272 115.700 0.207 0.000 2.575 59 S HA 0.587 5.056 4.470 -0.001 0.000 0.278 59 S C 0.788 175.500 174.600 0.187 0.000 1.139 59 S CA 0.341 58.640 58.200 0.165 0.000 0.954 59 S CB 0.861 64.111 63.200 0.084 0.000 1.054 59 S HN 1.324 nan 8.310 nan 0.000 0.483 60 G N 2.529 111.391 108.800 0.104 0.000 2.198 60 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.260 60 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.260 60 G C 1.275 176.226 174.900 0.085 0.000 1.025 60 G CA 0.828 45.986 45.100 0.097 0.000 0.769 60 G HN 2.203 nan 8.290 nan 0.000 0.507 61 G N -2.319 106.521 108.800 0.066 0.000 2.162 61 G HA2 0.221 4.181 3.960 -0.001 0.000 0.260 61 G HA3 0.221 4.181 3.960 -0.001 0.000 0.260 61 G C 0.578 175.486 174.900 0.014 0.000 0.976 61 G CA 1.310 46.430 45.100 0.034 0.000 0.655 61 G HN 2.417 nan 8.290 nan 0.000 0.533 62 A N -0.469 122.369 122.820 0.029 0.000 2.386 62 A HA 0.836 5.156 4.320 -0.001 0.000 0.311 62 A C 0.195 177.706 177.584 -0.121 0.000 1.068 62 A CA 0.393 52.387 52.037 -0.072 0.000 0.743 62 A CB 1.203 20.095 19.000 -0.181 0.000 1.258 62 A HN 0.704 nan 8.150 nan 0.000 0.429 63 T N 1.640 116.066 114.554 -0.213 0.000 2.870 63 T HA 0.491 4.841 4.350 -0.001 0.000 0.300 63 T C 0.674 175.041 174.700 -0.554 0.000 0.989 63 T CA 0.783 62.655 62.100 -0.380 0.000 1.139 63 T CB 0.907 69.552 68.868 -0.372 0.000 0.920 63 T HN 1.006 nan 8.240 nan 0.000 0.537 64 G N 1.441 109.706 108.800 -0.892 0.000 2.568 64 G HA2 0.694 4.654 3.960 -0.001 0.000 0.313 64 G HA3 0.694 4.654 3.960 -0.001 0.000 0.313 64 G C -1.883 172.103 174.900 -1.523 0.000 1.227 64 G CA -0.732 43.711 45.100 -1.095 0.000 0.979 64 G HN 0.621 nan 8.290 nan 0.000 0.486 65 Y N -0.482 119.621 120.300 -0.329 0.000 2.504 65 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 65 Y C -0.113 176.085 175.900 0.496 0.000 1.023 65 Y CA -1.234 56.918 58.100 0.086 0.000 1.020 65 Y CB 2.280 40.850 38.460 0.185 0.000 1.282 65 Y HN 0.324 nan 8.280 nan 0.000 0.454 66 N N 2.080 121.186 118.700 0.676 0.000 2.417 66 N HA 0.489 5.229 4.740 -0.001 0.000 0.300 66 N C -1.715 174.060 175.510 0.440 0.000 1.102 66 N CA -0.709 52.722 53.050 0.636 0.000 0.886 66 N CB 2.525 41.440 38.487 0.713 0.000 1.203 66 N HN 0.570 nan 8.380 nan 0.000 0.496 67 L N 2.825 124.253 121.223 0.342 0.000 2.305 67 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 67 L C -1.209 175.823 176.870 0.270 0.000 1.013 67 L CA -0.456 54.539 54.840 0.258 0.000 0.819 67 L CB 0.545 42.694 42.059 0.150 0.000 1.227 67 L HN 0.339 nan 8.230 nan 0.000 0.417 68 I N 4.900 125.615 120.570 0.242 0.000 2.441 68 I HA 0.686 4.856 4.170 -0.001 0.000 0.295 68 I C 0.004 176.288 176.117 0.278 0.000 0.994 68 I CA -0.735 60.698 61.300 0.221 0.000 1.144 68 I CB 1.313 39.464 38.000 0.253 0.000 1.314 68 I HN 0.771 nan 8.210 nan 0.000 0.445 69 A N 6.561 129.581 122.820 0.333 0.000 2.375 69 A HA 0.536 4.856 4.320 -0.001 0.000 0.291 69 A C -0.646 177.257 177.584 0.532 0.000 1.160 69 A CA -0.737 51.540 52.037 0.401 0.000 0.747 69 A CB 0.650 19.823 19.000 0.289 0.000 1.170 69 A HN 0.717 nan 8.150 nan 0.000 0.458 70 N N 2.244 121.261 118.700 0.529 0.000 2.426 70 N HA 0.150 4.889 4.740 -0.001 0.000 0.275 70 N C -0.994 174.837 175.510 0.536 0.000 1.019 70 N CA -0.136 53.214 53.050 0.500 0.000 0.941 70 N CB 1.514 40.286 38.487 0.476 0.000 1.123 70 N HN 0.848 nan 8.380 nan 0.000 0.486 71 W N 5.072 126.439 121.300 0.113 0.000 2.388 71 W HA 0.241 4.901 4.660 -0.001 0.000 0.308 71 W C -2.464 174.037 176.519 -0.031 0.000 1.263 71 W CA -1.550 55.681 57.345 -0.190 0.000 1.286 71 W CB 0.793 30.121 29.460 -0.219 0.000 1.294 71 W HN 0.324 nan 8.180 nan 0.000 0.493 72 P HA 0.156 nan 4.420 nan 0.000 0.265 72 P C 0.192 177.276 177.300 -0.360 0.000 1.193 72 P CA 1.255 64.164 63.100 -0.318 0.000 0.765 72 P CB 0.689 32.145 31.700 -0.408 0.000 0.823 73 G N 1.084 109.818 108.800 -0.109 0.000 2.498 73 G HA2 0.460 4.419 3.960 -0.001 0.000 0.651 73 G HA3 0.460 4.419 3.960 -0.001 0.000 0.651 73 G C -0.224 174.712 174.900 0.059 0.000 1.284 73 G CA 0.150 45.195 45.100 -0.091 0.000 0.950 73 G HN 1.011 nan 8.290 nan 0.000 0.511 74 G N -0.973 107.825 108.800 -0.003 0.000 2.781 74 G HA2 0.370 4.329 3.960 -0.001 0.000 0.683 74 G HA3 0.370 4.329 3.960 -0.001 0.000 0.683 74 G C -0.342 174.575 174.900 0.030 0.000 1.390 74 G CA 0.820 45.936 45.100 0.026 0.000 0.850 74 G HN 1.991 nan 8.290 nan 0.000 0.557 75 D N 1.244 121.660 120.400 0.027 0.000 2.346 75 D HA 0.320 4.960 4.640 -0.001 0.000 0.260 75 D C -0.066 176.247 176.300 0.023 0.000 1.252 75 D CA -1.486 52.522 54.000 0.014 0.000 0.895 75 D CB 1.165 41.973 40.800 0.013 0.000 1.097 75 D HN 0.106 nan 8.370 nan 0.000 0.489 76 P HA -0.094 nan 4.420 nan 0.000 0.222 76 P C 0.502 177.800 177.300 -0.005 0.000 1.147 76 P CA 0.624 63.691 63.100 -0.055 0.000 0.790 76 P CB 0.435 32.083 31.700 -0.086 0.000 0.780 77 N N -0.068 118.637 118.700 0.008 0.000 2.398 77 N HA 0.030 4.770 4.740 -0.001 0.000 0.188 77 N C 0.176 175.708 175.510 0.036 0.000 1.122 77 N CA 0.516 53.578 53.050 0.019 0.000 0.866 77 N CB 0.235 38.729 38.487 0.012 0.000 0.970 77 N HN 0.312 nan 8.380 nan 0.000 0.462 78 K N 0.796 121.225 120.400 0.047 0.000 2.675 78 K HA 0.353 4.673 4.320 -0.001 0.000 0.224 78 K C -1.226 175.419 176.600 0.074 0.000 1.003 78 K CA -0.282 56.036 56.287 0.051 0.000 1.034 78 K CB 2.320 34.839 32.500 0.032 0.000 1.218 78 K HN -0.263 nan 8.250 nan 0.000 0.507 79 V N 3.693 123.664 119.914 0.094 0.000 2.398 79 V HA 0.343 4.462 4.120 -0.001 0.000 0.286 79 V C -0.585 175.542 176.094 0.054 0.000 1.026 79 V CA -0.945 61.427 62.300 0.121 0.000 0.868 79 V CB 1.432 33.374 31.823 0.198 0.000 0.982 79 V HN 0.512 nan 8.190 nan 0.000 0.443 80 L N 6.140 127.347 121.223 -0.028 0.000 2.296 80 L HA 0.671 5.011 4.340 -0.001 0.000 0.286 80 L C -0.375 176.398 176.870 -0.161 0.000 1.023 80 L CA 0.056 54.848 54.840 -0.081 0.000 0.812 80 L CB 1.279 43.269 42.059 -0.115 0.000 1.223 80 L HN 0.771 nan 8.230 nan 0.000 0.421 81 M N 4.535 124.071 119.600 -0.106 0.000 2.508 81 M HA 0.842 5.322 4.480 -0.001 0.000 0.327 81 M C -1.077 175.091 176.300 -0.219 0.000 1.160 81 M CA -0.379 54.838 55.300 -0.138 0.000 0.980 81 M CB 1.821 34.473 32.600 0.087 0.000 1.693 81 M HN 0.760 nan 8.290 nan 0.000 0.452 82 A N 2.349 125.008 122.820 -0.269 0.000 2.449 82 A HA 0.945 5.265 4.320 -0.001 0.000 0.302 82 A C -0.782 176.736 177.584 -0.110 0.000 1.048 82 A CA -0.301 51.628 52.037 -0.179 0.000 0.708 82 A CB 1.678 20.719 19.000 0.068 0.000 1.274 82 A HN 0.978 nan 8.150 nan 0.000 0.410 83 G N -0.854 107.913 108.800 -0.054 0.000 2.645 83 G HA2 0.920 4.880 3.960 -0.001 0.000 0.292 83 G HA3 0.920 4.880 3.960 -0.001 0.000 0.292 83 G C -1.052 173.906 174.900 0.097 0.000 1.415 83 G CA 0.109 45.151 45.100 -0.096 0.000 0.785 83 G HN 2.165 nan 8.290 nan 0.000 0.483 84 A N -0.197 122.586 122.820 -0.062 0.000 2.565 84 A HA 0.673 4.993 4.320 -0.001 0.000 0.298 84 A C -0.752 177.006 177.584 0.291 0.000 1.062 84 A CA -0.575 51.563 52.037 0.169 0.000 0.723 84 A CB 0.466 19.491 19.000 0.042 0.000 1.282 84 A HN 2.002 nan 8.150 nan 0.000 0.400 85 H N 0.490 119.830 119.070 0.449 0.000 2.652 85 H HA 0.548 5.103 4.556 -0.000 0.000 0.349 85 H C 0.252 175.834 175.328 0.423 0.000 1.099 85 H CA -0.412 55.923 56.048 0.479 0.000 1.417 85 H CB 0.816 30.834 29.762 0.428 0.000 1.457 85 H HN 0.525 nan 8.280 nan 0.000 0.568 86 L N 1.768 123.331 121.223 0.567 0.000 2.640 86 L HA 0.154 4.494 4.340 -0.001 0.000 0.230 86 L C -0.267 176.970 176.870 0.611 0.000 1.123 86 L CA 0.017 55.175 54.840 0.529 0.000 0.900 86 L CB -0.360 42.041 42.059 0.571 0.000 1.146 86 L HN 0.922 nan 8.230 nan 0.000 0.484 87 D N -0.484 120.269 120.400 0.589 0.000 2.312 87 D HA 0.285 4.925 4.640 -0.001 0.000 0.248 87 D C -0.017 176.520 176.300 0.395 0.000 1.086 87 D CA -0.109 54.139 54.000 0.415 0.000 0.948 87 D CB 1.348 42.208 40.800 0.100 0.000 1.162 87 D HN 0.171 nan 8.370 nan 0.000 0.446 88 S N -0.427 115.436 115.700 0.272 0.000 2.704 88 S HA 0.585 5.054 4.470 -0.001 0.000 0.305 88 S C 0.485 175.141 174.600 0.092 0.000 1.107 88 S CA -0.711 57.608 58.200 0.199 0.000 0.993 88 S CB 1.079 64.370 63.200 0.151 0.000 1.110 88 S HN 0.649 nan 8.310 nan 0.000 0.534 89 V N 0.189 120.094 119.914 -0.014 0.000 3.237 89 V HA 0.362 4.481 4.120 -0.001 0.000 0.305 89 V C 1.362 177.437 176.094 -0.032 0.000 1.096 89 V CA 0.211 62.440 62.300 -0.118 0.000 1.130 89 V CB 0.336 31.953 31.823 -0.344 0.000 1.048 89 V HN 1.266 nan 8.190 nan 0.000 0.484 90 S N -0.604 115.075 115.700 -0.034 0.000 2.562 90 S HA -0.084 4.386 4.470 -0.001 0.000 0.221 90 S C 1.763 176.363 174.600 -0.001 0.000 0.975 90 S CA 0.878 59.078 58.200 -0.001 0.000 0.918 90 S CB -0.270 62.933 63.200 0.004 0.000 0.772 90 S HN 1.106 nan 8.310 nan 0.000 0.531 91 S N 0.700 116.390 115.700 -0.016 0.000 2.481 91 S HA 0.413 4.883 4.470 -0.001 0.000 0.231 91 S C 0.836 175.447 174.600 0.018 0.000 0.996 91 S CA 0.701 58.901 58.200 0.001 0.000 0.942 91 S CB -0.480 62.717 63.200 -0.004 0.000 0.768 91 S HN 0.913 nan 8.310 nan 0.000 0.520 92 G N -1.225 107.590 108.800 0.026 0.000 2.490 92 G HA2 0.543 4.503 3.960 -0.001 0.000 0.308 92 G HA3 0.543 4.503 3.960 -0.001 0.000 0.308 92 G C 0.177 175.108 174.900 0.052 0.000 1.286 92 G CA -0.028 45.096 45.100 0.039 0.000 0.825 92 G HN 0.259 nan 8.290 nan 0.000 0.479 93 A N -1.059 121.793 122.820 0.055 0.000 2.169 93 A HA 0.474 4.793 4.320 -0.001 0.000 0.212 93 A C 1.939 179.572 177.584 0.082 0.000 1.153 93 A CA 1.578 53.650 52.037 0.057 0.000 0.756 93 A CB -0.804 18.219 19.000 0.040 0.000 0.813 93 A HN 2.728 nan 8.150 nan 0.000 0.471 94 G N 0.031 108.892 108.800 0.100 0.000 2.338 94 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.296 94 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.296 94 G C 0.555 175.526 174.900 0.119 0.000 1.040 94 G CA 0.391 45.572 45.100 0.136 0.000 1.004 94 G HN 0.269 nan 8.290 nan 0.000 0.509 95 I N 0.178 120.807 120.570 0.099 0.000 2.233 95 I HA -0.071 4.098 4.170 -0.001 0.000 0.243 95 I C 2.425 178.597 176.117 0.090 0.000 1.093 95 I CA 1.871 63.218 61.300 0.079 0.000 1.380 95 I CB -0.956 37.079 38.000 0.058 0.000 1.067 95 I HN 0.412 nan 8.210 nan 0.000 0.413 96 N N 0.734 119.498 118.700 0.107 0.000 2.171 96 N HA -0.154 4.585 4.740 -0.001 0.000 0.184 96 N C 0.410 176.010 175.510 0.151 0.000 1.021 96 N CA 0.992 54.110 53.050 0.114 0.000 0.854 96 N CB 0.028 38.582 38.487 0.112 0.000 0.994 96 N HN 0.131 nan 8.380 nan 0.000 0.426 97 D N -0.307 120.215 120.400 0.203 0.000 2.477 97 D HA 0.223 4.862 4.640 -0.001 0.000 0.239 97 D C -1.130 175.294 176.300 0.206 0.000 1.102 97 D CA -0.289 53.871 54.000 0.266 0.000 0.901 97 D CB -0.448 40.620 40.800 0.447 0.000 1.026 97 D HN 0.121 nan 8.370 nan 0.000 0.515 98 N N 1.792 120.513 118.700 0.036 0.000 2.622 98 N HA 0.224 4.964 4.740 -0.001 0.000 0.304 98 N C 1.326 176.840 175.510 0.007 0.000 1.844 98 N CA -0.149 52.857 53.050 -0.073 0.000 0.886 98 N CB 0.487 38.651 38.487 -0.537 0.000 1.366 98 N HN 0.336 nan 8.380 nan 0.000 0.491 99 G N -0.303 108.539 108.800 0.069 0.000 2.442 99 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.219 99 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.219 99 G C 1.552 176.506 174.900 0.091 0.000 1.141 99 G CA 1.399 46.550 45.100 0.086 0.000 0.763 99 G HN 0.501 nan 8.290 nan 0.000 0.554 100 S N 0.772 116.522 115.700 0.083 0.000 2.353 100 S HA -0.017 4.453 4.470 -0.001 0.000 0.222 100 S C 2.505 177.157 174.600 0.087 0.000 1.035 100 S CA 1.785 60.033 58.200 0.080 0.000 1.025 100 S CB -1.109 62.135 63.200 0.074 0.000 0.902 100 S HN 0.476 nan 8.310 nan 0.000 0.440 101 G N 0.940 109.804 108.800 0.106 0.000 2.408 101 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 101 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 101 G C 1.618 176.586 174.900 0.112 0.000 1.150 101 G CA 0.904 46.084 45.100 0.133 0.000 0.776 101 G HN 0.576 nan 8.290 nan 0.000 0.542 102 S N 1.039 116.833 115.700 0.156 0.000 2.370 102 S HA -0.055 4.415 4.470 -0.001 0.000 0.226 102 S C 2.752 177.527 174.600 0.291 0.000 1.033 102 S CA 1.281 59.668 58.200 0.312 0.000 1.011 102 S CB -0.333 63.073 63.200 0.343 0.000 0.852 102 S HN 0.575 nan 8.310 nan 0.000 0.457 103 A N 1.254 124.168 122.820 0.157 0.000 1.929 103 A HA 0.256 4.575 4.320 -0.001 0.000 0.216 103 A C 2.315 179.956 177.584 0.095 0.000 1.176 103 A CA 1.470 53.586 52.037 0.131 0.000 0.628 103 A CB -0.911 18.198 19.000 0.182 0.000 0.816 103 A HN 0.497 nan 8.150 nan 0.000 0.444 104 A N -0.475 122.362 122.820 0.029 0.000 1.898 104 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 104 A C 2.200 179.690 177.584 -0.157 0.000 1.181 104 A CA 1.714 53.703 52.037 -0.080 0.000 0.620 104 A CB -0.841 18.063 19.000 -0.159 0.000 0.819 104 A HN 0.354 nan 8.150 nan 0.000 0.442 105 V N -0.144 119.681 119.914 -0.149 0.000 2.358 105 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 105 V C 2.491 178.526 176.094 -0.097 0.000 1.047 105 V CA 1.853 64.035 62.300 -0.196 0.000 1.035 105 V CB -0.821 30.837 31.823 -0.274 0.000 0.658 105 V HN 0.600 nan 8.190 nan 0.000 0.452 106 L N 0.616 121.928 121.223 0.150 0.000 2.012 106 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 106 L C 2.367 179.116 176.870 -0.202 0.000 1.073 106 L CA 2.364 57.182 54.840 -0.037 0.000 0.748 106 L CB -0.748 41.108 42.059 -0.338 0.000 0.891 106 L HN 0.363 nan 8.230 nan 0.000 0.431 107 E N -0.995 119.153 120.200 -0.088 0.000 2.150 107 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 107 E C 2.009 178.559 176.600 -0.082 0.000 0.985 107 E CA 1.643 58.046 56.400 0.005 0.000 0.814 107 E CB -0.335 29.426 29.700 0.101 0.000 0.752 107 E HN 0.546 nan 8.360 nan 0.000 0.466 108 T N 0.057 114.527 114.554 -0.140 0.000 2.746 108 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 108 T C 1.790 176.362 174.700 -0.212 0.000 1.039 108 T CA 1.434 63.473 62.100 -0.102 0.000 1.142 108 T CB -0.454 68.363 68.868 -0.084 0.000 0.866 108 T HN 0.340 nan 8.240 nan 0.000 0.444 109 A N 1.263 123.718 122.820 -0.608 0.000 1.902 109 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 109 A C 2.287 179.703 177.584 -0.280 0.000 1.181 109 A CA 1.202 52.748 52.037 -0.819 0.000 0.623 109 A CB -0.816 17.392 19.000 -1.320 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.443 110 L N -0.884 120.214 121.223 -0.208 0.000 2.093 110 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 110 L C 3.051 179.906 176.870 -0.025 0.000 1.085 110 L CA 0.906 55.706 54.840 -0.065 0.000 0.755 110 L CB -0.583 41.450 42.059 -0.043 0.000 0.904 110 L HN 0.434 nan 8.230 nan 0.000 0.435 111 A N -0.164 122.655 122.820 -0.001 0.000 1.972 111 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 111 A C 2.365 180.068 177.584 0.197 0.000 1.169 111 A CA 1.588 53.674 52.037 0.081 0.000 0.635 111 A CB -0.743 18.302 19.000 0.075 0.000 0.810 111 A HN 0.191 nan 8.150 nan 0.000 0.446 112 V N -0.454 119.530 119.914 0.117 0.000 2.287 112 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 112 V C 2.845 178.805 176.094 -0.223 0.000 1.053 112 V CA 2.427 64.673 62.300 -0.090 0.000 1.027 112 V CB -0.755 30.769 31.823 -0.498 0.000 0.646 112 V HN 0.680 nan 8.190 nan 0.000 0.447 113 S N -0.586 114.895 115.700 -0.365 0.000 2.368 113 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 113 S C 2.231 176.878 174.600 0.079 0.000 1.029 113 S CA 1.656 59.762 58.200 -0.158 0.000 0.988 113 S CB -0.353 62.816 63.200 -0.051 0.000 0.838 113 S HN 0.545 nan 8.310 nan 0.000 0.462 114 R N 0.406 120.943 120.500 0.062 0.000 2.120 114 R HA 0.004 4.343 4.340 -0.001 0.000 0.234 114 R C 2.021 178.383 176.300 0.103 0.000 1.123 114 R CA 1.355 57.501 56.100 0.078 0.000 0.975 114 R CB -0.503 29.826 30.300 0.048 0.000 0.866 114 R HN 0.456 nan 8.270 nan 0.000 0.446 115 A N -0.211 122.698 122.820 0.149 0.000 2.208 115 A HA 0.189 4.509 4.320 -0.001 0.000 0.209 115 A C 1.282 179.000 177.584 0.223 0.000 1.161 115 A CA 0.695 52.844 52.037 0.187 0.000 0.782 115 A CB -0.157 19.024 19.000 0.301 0.000 0.816 115 A HN 0.545 nan 8.150 nan 0.000 0.477 116 G N -1.608 107.331 108.800 0.231 0.000 2.221 116 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.265 116 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.265 116 G C -0.066 175.029 174.900 0.324 0.000 1.041 116 G CA 0.385 45.638 45.100 0.255 0.000 0.807 116 G HN 0.806 nan 8.290 nan 0.000 0.502 117 Y N 0.372 120.780 120.300 0.180 0.000 2.319 117 Y HA 0.516 5.065 4.550 -0.001 0.000 0.328 117 Y C 0.498 176.510 175.900 0.188 0.000 1.133 117 Y CA -0.934 57.236 58.100 0.117 0.000 1.265 117 Y CB 1.106 39.525 38.460 -0.068 0.000 1.218 117 Y HN 0.327 nan 8.280 nan 0.000 0.508 118 Q N 9.063 128.772 119.800 -0.152 0.000 2.644 118 Q HA 0.392 4.732 4.340 -0.001 0.000 0.245 118 Q C -2.724 172.936 176.000 -0.567 0.000 1.064 118 Q CA -2.295 53.361 55.803 -0.245 0.000 0.860 118 Q CB 0.682 29.382 28.738 -0.065 0.000 1.145 118 Q HN 0.430 nan 8.270 nan 0.000 0.515 119 P HA 0.041 nan 4.420 nan 0.000 0.271 119 P C -0.269 176.853 177.300 -0.296 0.000 1.218 119 P CA -0.060 62.546 63.100 -0.823 0.000 0.780 119 P CB 1.068 32.324 31.700 -0.740 0.000 0.901 120 D N 0.807 121.112 120.400 -0.158 0.000 2.117 120 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 120 D C 0.498 176.768 176.300 -0.050 0.000 0.982 120 D CA 1.485 55.442 54.000 -0.071 0.000 0.828 120 D CB 0.114 40.899 40.800 -0.026 0.000 0.967 120 D HN 0.426 nan 8.370 nan 0.000 0.464 121 K N 0.593 120.959 120.400 -0.056 0.000 2.174 121 K HA 0.132 4.452 4.320 -0.001 0.000 0.275 121 K C -0.067 176.524 176.600 -0.015 0.000 1.015 121 K CA -0.556 55.719 56.287 -0.020 0.000 0.933 121 K CB 1.054 33.537 32.500 -0.028 0.000 1.025 121 K HN 0.059 nan 8.250 nan 0.000 0.463 122 H N 2.552 121.596 119.070 -0.043 0.000 3.004 122 H HA 0.068 4.623 4.556 -0.001 0.000 0.316 122 H C -0.722 174.590 175.328 -0.027 0.000 1.014 122 H CA 0.266 56.301 56.048 -0.022 0.000 1.454 122 H CB 0.207 29.968 29.762 -0.001 0.000 1.472 122 H HN 0.309 nan 8.280 nan 0.000 0.571 123 L N 6.403 127.264 121.223 -0.603 0.000 2.307 123 L HA 0.468 4.808 4.340 -0.001 0.000 0.282 123 L C 0.276 176.791 176.870 -0.592 0.000 1.051 123 L CA -0.566 53.960 54.840 -0.523 0.000 0.804 123 L CB 1.167 43.011 42.059 -0.358 0.000 1.197 123 L HN 0.627 nan 8.230 nan 0.000 0.431 124 R N 2.869 123.072 120.500 -0.495 0.000 2.514 124 R HA 0.525 4.864 4.340 -0.001 0.000 0.296 124 R C -1.741 174.300 176.300 -0.431 0.000 1.012 124 R CA -0.501 55.468 56.100 -0.219 0.000 0.897 124 R CB 1.328 31.654 30.300 0.043 0.000 1.184 124 R HN 0.328 nan 8.270 nan 0.000 0.440 125 F N 1.937 121.861 119.950 -0.044 0.000 2.470 125 F HA 0.759 5.286 4.527 -0.001 0.000 0.329 125 F C 0.298 175.845 175.800 -0.421 0.000 1.072 125 F CA -0.599 57.223 58.000 -0.296 0.000 0.989 125 F CB 2.323 41.113 39.000 -0.351 0.000 1.193 125 F HN 0.576 nan 8.300 nan 0.000 0.481 126 A N 2.079 124.499 122.820 -0.668 0.000 2.449 126 A HA 0.658 4.978 4.320 -0.001 0.000 0.302 126 A C -1.972 174.872 177.584 -1.233 0.000 1.048 126 A CA -0.604 50.911 52.037 -0.871 0.000 0.708 126 A CB 1.231 19.414 19.000 -1.362 0.000 1.274 126 A HN 0.772 nan 8.150 nan 0.000 0.410 127 W N 2.173 123.143 121.300 -0.550 0.000 2.411 127 W HA 0.408 5.067 4.660 -0.001 0.000 0.317 127 W C -1.390 175.049 176.519 -0.134 0.000 1.030 127 W CA -0.637 56.527 57.345 -0.301 0.000 1.239 127 W CB 1.459 30.872 29.460 -0.078 0.000 1.304 127 W HN 0.752 nan 8.180 nan 0.000 0.437 128 W N 1.954 123.518 121.300 0.441 0.000 2.365 128 W HA 0.526 5.186 4.660 -0.000 0.000 0.316 128 W C 0.803 177.601 176.519 0.464 0.000 1.164 128 W CA -0.540 57.049 57.345 0.406 0.000 1.204 128 W CB 0.995 30.634 29.460 0.299 0.000 1.213 128 W HN 0.342 nan 8.180 nan 0.000 0.539 129 G N 0.788 110.022 108.800 0.723 0.000 2.476 129 G HA2 0.466 4.426 3.960 -0.001 0.000 0.286 129 G HA3 0.466 4.426 3.960 -0.001 0.000 0.286 129 G C 0.472 175.543 174.900 0.285 0.000 1.177 129 G CA -0.217 45.115 45.100 0.387 0.000 0.870 129 G HN 1.361 nan 8.290 nan 0.000 0.528 130 A N -0.329 122.512 122.820 0.035 0.000 2.826 130 A HA -0.182 4.138 4.320 -0.001 0.000 0.274 130 A C 1.649 179.186 177.584 -0.078 0.000 1.443 130 A CA 1.490 53.483 52.037 -0.072 0.000 0.833 130 A CB -1.632 17.267 19.000 -0.169 0.000 1.023 130 A HN 0.809 nan 8.150 nan 0.000 0.600 131 E N 0.168 120.352 120.200 -0.026 0.000 2.110 131 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 131 E C 1.458 177.946 176.600 -0.188 0.000 0.988 131 E CA 1.511 57.822 56.400 -0.147 0.000 0.804 131 E CB -0.085 29.437 29.700 -0.296 0.000 0.745 131 E HN 0.777 nan 8.360 nan 0.000 0.458 132 E N 0.177 120.288 120.200 -0.148 0.000 2.418 132 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 132 E C 1.700 178.244 176.600 -0.092 0.000 1.026 132 E CA 0.260 56.594 56.400 -0.111 0.000 0.862 132 E CB 0.019 29.663 29.700 -0.093 0.000 0.799 132 E HN 0.229 nan 8.360 nan 0.000 0.518 133 L N -0.510 120.648 121.223 -0.109 0.000 2.591 133 L HA 0.170 4.510 4.340 -0.001 0.000 0.228 133 L C 1.085 177.893 176.870 -0.103 0.000 1.133 133 L CA 0.682 55.459 54.840 -0.105 0.000 0.880 133 L CB 0.327 42.293 42.059 -0.155 0.000 1.033 133 L HN 0.150 nan 8.230 nan 0.000 0.450 134 G N -0.552 108.182 108.800 -0.110 0.000 2.462 134 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.124 134 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.124 134 G C 0.379 175.193 174.900 -0.143 0.000 1.062 134 G CA -0.346 44.688 45.100 -0.110 0.000 0.764 134 G HN 0.115 nan 8.290 nan 0.000 0.485 135 L N -1.473 119.655 121.223 -0.158 0.000 3.865 135 L HA -0.253 4.086 4.340 -0.001 0.000 0.408 135 L C 1.941 178.671 176.870 -0.233 0.000 1.209 135 L CA 0.474 55.199 54.840 -0.193 0.000 0.940 135 L CB -1.799 40.138 42.059 -0.204 0.000 1.971 135 L HN 0.412 nan 8.230 nan 0.000 0.899 136 I N 0.377 120.808 120.570 -0.232 0.000 2.252 136 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 136 I C 2.580 178.403 176.117 -0.490 0.000 1.102 136 I CA 2.164 63.273 61.300 -0.317 0.000 1.385 136 I CB -1.207 36.612 38.000 -0.301 0.000 1.064 136 I HN 0.490 nan 8.210 nan 0.000 0.414 137 G N 0.916 109.462 108.800 -0.424 0.000 2.404 137 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.215 137 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.215 137 G C 1.795 176.588 174.900 -0.179 0.000 1.174 137 G CA 1.197 46.075 45.100 -0.370 0.000 0.780 137 G HN 0.515 nan 8.290 nan 0.000 0.537 138 S N 0.652 116.100 115.700 -0.420 0.000 2.383 138 S HA -0.020 4.449 4.470 -0.001 0.000 0.227 138 S C 2.085 176.347 174.600 -0.564 0.000 1.026 138 S CA 1.440 59.089 58.200 -0.919 0.000 0.981 138 S CB -0.217 62.217 63.200 -1.277 0.000 0.818 138 S HN 0.419 nan 8.310 nan 0.000 0.472 139 K N 0.350 120.509 120.400 -0.402 0.000 2.057 139 K HA 0.008 4.327 4.320 -0.001 0.000 0.207 139 K C 1.830 178.276 176.600 -0.257 0.000 1.049 139 K CA 1.479 57.569 56.287 -0.329 0.000 0.931 139 K CB -0.405 31.940 32.500 -0.260 0.000 0.714 139 K HN 0.416 nan 8.250 nan 0.000 0.440 140 F N 0.650 120.389 119.950 -0.351 0.000 2.095 140 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 140 F C 2.268 177.984 175.800 -0.141 0.000 1.104 140 F CA 1.420 59.263 58.000 -0.263 0.000 1.232 140 F CB -0.392 38.370 39.000 -0.398 0.000 0.987 140 F HN 0.037 nan 8.300 nan 0.000 0.475 141 Y N 0.337 120.628 120.300 -0.015 0.000 2.097 141 Y HA -0.253 4.297 4.550 -0.001 0.000 0.282 141 Y C 2.274 178.040 175.900 -0.224 0.000 1.152 141 Y CA 2.273 60.380 58.100 0.012 0.000 1.136 141 Y CB -0.831 37.752 38.460 0.205 0.000 0.975 141 Y HN -0.072 nan 8.280 nan 0.000 0.498 142 V N 0.946 120.626 119.914 -0.389 0.000 2.427 142 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 142 V C 1.927 177.761 176.094 -0.433 0.000 1.051 142 V CA 2.042 64.029 62.300 -0.522 0.000 1.048 142 V CB -0.732 30.692 31.823 -0.664 0.000 0.666 142 V HN 0.461 nan 8.190 nan 0.000 0.456 143 N N 0.721 119.175 118.700 -0.409 0.000 2.381 143 N HA -0.093 4.647 4.740 -0.001 0.000 0.182 143 N C 1.368 176.633 175.510 -0.408 0.000 1.025 143 N CA 1.006 53.832 53.050 -0.373 0.000 0.888 143 N CB -0.332 37.937 38.487 -0.363 0.000 0.965 143 N HN 0.524 nan 8.380 nan 0.000 0.438 144 N N 0.119 118.512 118.700 -0.512 0.000 2.203 144 N HA 0.040 4.780 4.740 -0.001 0.000 0.207 144 N C -0.415 174.872 175.510 -0.371 0.000 1.130 144 N CA -0.172 52.603 53.050 -0.458 0.000 0.861 144 N CB 0.859 38.985 38.487 -0.600 0.000 1.005 144 N HN 0.111 nan 8.380 nan 0.000 0.507 145 L N 2.885 123.853 121.223 -0.425 0.000 2.260 145 L HA 0.402 4.742 4.340 -0.001 0.000 0.289 145 L C -2.388 174.354 176.870 -0.214 0.000 1.057 145 L CA -1.624 52.998 54.840 -0.364 0.000 0.811 145 L CB 0.676 42.447 42.059 -0.480 0.000 1.184 145 L HN -0.169 nan 8.230 nan 0.000 0.429 146 P HA 0.016 nan 4.420 nan 0.000 0.267 146 P C 0.544 177.797 177.300 -0.079 0.000 1.200 146 P CA 0.105 63.145 63.100 -0.100 0.000 0.772 146 P CB 0.754 32.414 31.700 -0.066 0.000 0.855 147 S N 2.337 117.996 115.700 -0.069 0.000 2.400 147 S HA -0.220 4.250 4.470 -0.001 0.000 0.232 147 S C 1.853 176.436 174.600 -0.028 0.000 1.025 147 S CA 1.601 59.771 58.200 -0.050 0.000 0.993 147 S CB -0.899 62.273 63.200 -0.046 0.000 0.808 147 S HN 0.481 nan 8.310 nan 0.000 0.478 148 A N 1.158 123.964 122.820 -0.024 0.000 1.972 148 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 148 A C 1.926 179.511 177.584 0.002 0.000 1.169 148 A CA 1.680 53.711 52.037 -0.010 0.000 0.635 148 A CB -0.587 18.406 19.000 -0.013 0.000 0.810 148 A HN 0.619 nan 8.150 nan 0.000 0.446 149 D N -0.704 119.695 120.400 -0.002 0.000 2.194 149 D HA -0.054 4.586 4.640 -0.001 0.000 0.204 149 D C 2.139 178.468 176.300 0.049 0.000 0.964 149 D CA 0.616 54.631 54.000 0.024 0.000 0.846 149 D CB -0.248 40.563 40.800 0.018 0.000 0.962 149 D HN 0.425 nan 8.370 nan 0.000 0.490 150 R N 0.747 121.260 120.500 0.022 0.000 2.091 150 R HA -0.056 4.284 4.340 -0.001 0.000 0.238 150 R C 2.296 178.637 176.300 0.067 0.000 1.136 150 R CA 1.052 57.180 56.100 0.048 0.000 0.959 150 R CB -0.221 30.078 30.300 -0.001 0.000 0.856 150 R HN -0.005 nan 8.270 nan 0.000 0.437 151 S N 0.702 116.426 115.700 0.041 0.000 2.481 151 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 151 S C 1.364 175.996 174.600 0.053 0.000 0.996 151 S CA 0.932 59.157 58.200 0.042 0.000 0.942 151 S CB 0.067 63.281 63.200 0.024 0.000 0.768 151 S HN 0.310 nan 8.310 nan 0.000 0.520 152 K N 0.721 121.158 120.400 0.062 0.000 2.418 152 K HA 0.161 4.480 4.320 -0.001 0.000 0.195 152 K C -0.080 176.576 176.600 0.093 0.000 1.035 152 K CA 0.219 56.546 56.287 0.067 0.000 1.003 152 K CB -0.045 32.493 32.500 0.063 0.000 0.793 152 K HN 0.315 nan 8.250 nan 0.000 0.494 153 L N 1.068 122.362 121.223 0.119 0.000 2.369 153 L HA 0.077 4.417 4.340 -0.001 0.000 0.279 153 L C 1.246 178.182 176.870 0.110 0.000 1.108 153 L CA -0.469 54.458 54.840 0.145 0.000 0.852 153 L CB 1.114 43.303 42.059 0.218 0.000 1.169 153 L HN 0.123 nan 8.230 nan 0.000 0.452 154 A N 3.321 126.191 122.820 0.083 0.000 2.016 154 A HA 0.403 4.723 4.320 -0.001 0.000 0.217 154 A C 0.966 178.583 177.584 0.056 0.000 1.162 154 A CA 0.993 53.065 52.037 0.057 0.000 0.662 154 A CB -0.009 19.010 19.000 0.032 0.000 0.812 154 A HN 0.811 nan 8.150 nan 0.000 0.450 155 G N -2.784 106.054 108.800 0.064 0.000 2.519 155 G HA2 0.418 4.377 3.960 -0.001 0.000 0.292 155 G HA3 0.418 4.377 3.960 -0.001 0.000 0.292 155 G C -1.875 173.053 174.900 0.046 0.000 1.507 155 G CA -0.397 44.734 45.100 0.051 0.000 0.806 155 G HN 0.503 nan 8.290 nan 0.000 0.523 156 Y N 1.203 121.437 120.300 -0.112 0.000 2.338 156 Y HA 0.731 5.281 4.550 -0.000 0.000 0.333 156 Y C -0.949 174.853 175.900 -0.164 0.000 0.968 156 Y CA -1.192 56.744 58.100 -0.274 0.000 1.123 156 Y CB 1.414 39.419 38.460 -0.757 0.000 1.165 156 Y HN 0.499 nan 8.280 nan 0.000 0.452 157 L N 6.100 126.758 121.223 -0.941 0.000 2.296 157 L HA 0.481 4.820 4.340 -0.001 0.000 0.286 157 L C -0.697 175.479 176.870 -1.155 0.000 1.023 157 L CA -0.771 53.617 54.840 -0.752 0.000 0.812 157 L CB 1.559 43.498 42.059 -0.199 0.000 1.223 157 L HN 0.646 nan 8.230 nan 0.000 0.421 158 N N 2.257 120.283 118.700 -1.123 0.000 2.314 158 N HA 0.621 5.360 4.740 -0.001 0.000 0.304 158 N C -1.612 173.273 175.510 -1.041 0.000 1.073 158 N CA -0.342 52.278 53.050 -0.717 0.000 0.822 158 N CB 1.285 39.703 38.487 -0.114 0.000 1.280 158 N HN 0.265 nan 8.380 nan 0.000 0.489 159 F N 1.286 121.200 119.950 -0.060 0.000 2.610 159 F HA 0.300 4.827 4.527 -0.001 0.000 0.355 159 F C -0.496 175.350 175.800 0.076 0.000 1.140 159 F CA -0.865 57.109 58.000 -0.043 0.000 1.037 159 F CB 1.490 40.455 39.000 -0.058 0.000 1.287 159 F HN 0.282 nan 8.300 nan 0.000 0.457 160 D N 5.504 126.043 120.400 0.233 0.000 2.476 160 D HA 0.495 5.134 4.640 -0.001 0.000 0.251 160 D C -0.427 176.067 176.300 0.323 0.000 1.291 160 D CA -0.215 53.950 54.000 0.275 0.000 0.939 160 D CB 0.886 41.891 40.800 0.341 0.000 1.221 160 D HN 0.585 nan 8.370 nan 0.000 0.567 161 M N 3.793 123.554 119.600 0.268 0.000 3.976 161 M HA -0.192 4.287 4.480 -0.001 0.000 0.158 161 M C 0.058 176.454 176.300 0.159 0.000 1.519 161 M CA 0.418 55.864 55.300 0.242 0.000 1.075 161 M CB -0.892 31.915 32.600 0.344 0.000 1.340 161 M HN 0.603 nan 8.290 nan 0.000 0.271 162 I N -2.107 118.515 120.570 0.087 0.000 4.102 162 I HA 0.532 4.701 4.170 -0.001 0.000 0.325 162 I C 0.940 177.041 176.117 -0.027 0.000 1.471 162 I CA 0.307 61.623 61.300 0.026 0.000 1.133 162 I CB 1.126 39.188 38.000 0.104 0.000 1.184 162 I HN 0.582 nan 8.210 nan 0.000 0.451 163 G N 0.782 109.568 108.800 -0.024 0.000 4.100 163 G HA2 0.272 4.231 3.960 -0.001 0.000 0.294 163 G HA3 0.272 4.231 3.960 -0.001 0.000 0.294 163 G C -0.027 174.844 174.900 -0.048 0.000 1.040 163 G CA -0.114 44.969 45.100 -0.028 0.000 0.829 163 G HN 0.228 nan 8.290 nan 0.000 0.505 164 S N 1.631 117.269 115.700 -0.103 0.000 2.546 164 S HA 0.110 4.579 4.470 -0.001 0.000 0.290 164 S C -1.343 173.229 174.600 -0.048 0.000 1.290 164 S CA -0.393 57.765 58.200 -0.070 0.000 1.069 164 S CB 1.749 64.875 63.200 -0.125 0.000 0.846 164 S HN 0.064 nan 8.310 nan 0.000 0.495 165 P HA -0.051 nan 4.420 nan 0.000 0.222 165 P C 0.379 177.685 177.300 0.011 0.000 1.147 165 P CA 0.946 64.051 63.100 0.008 0.000 0.790 165 P CB 0.116 31.832 31.700 0.025 0.000 0.780 166 N N -1.183 117.531 118.700 0.023 0.000 2.757 166 N HA 0.167 4.907 4.740 -0.001 0.000 0.296 166 N C -2.761 172.807 175.510 0.097 0.000 1.874 166 N CA -2.584 50.492 53.050 0.043 0.000 0.885 166 N CB 0.246 38.744 38.487 0.019 0.000 1.242 166 N HN -0.012 nan 8.380 nan 0.000 0.488 167 P HA 0.304 nan 4.420 nan 0.000 0.277 167 P C 0.210 177.279 177.300 -0.385 0.000 1.240 167 P CA -0.124 62.812 63.100 -0.273 0.000 0.798 167 P CB 1.491 32.850 31.700 -0.568 0.000 0.979 168 G N 0.509 108.842 108.800 -0.779 0.000 2.552 168 G HA2 0.538 4.497 3.960 -0.001 0.000 0.324 168 G HA3 0.538 4.497 3.960 -0.001 0.000 0.324 168 G C -1.710 171.821 174.900 -2.282 0.000 1.217 168 G CA -0.578 43.415 45.100 -1.845 0.000 0.989 168 G HN 0.374 nan 8.290 nan 0.000 0.490 169 Y N 0.117 118.875 120.300 -2.569 0.000 2.686 169 Y HA 0.443 4.992 4.550 -0.000 0.000 0.331 169 Y C -0.748 174.455 175.900 -1.161 0.000 0.996 169 Y CA -0.509 56.716 58.100 -1.459 0.000 1.293 169 Y CB 0.975 38.728 38.460 -1.178 0.000 1.092 169 Y HN 0.245 nan 8.280 nan 0.000 0.524 170 F N 1.693 121.401 119.950 -0.404 0.000 2.443 170 F HA 0.655 5.182 4.527 -0.000 0.000 0.335 170 F C -0.192 175.540 175.800 -0.114 0.000 1.104 170 F CA -1.357 56.549 58.000 -0.157 0.000 1.013 170 F CB 1.300 40.255 39.000 -0.075 0.000 1.136 170 F HN -0.046 nan 8.300 nan 0.000 0.470 171 V N 3.516 123.508 119.914 0.130 0.000 2.448 171 V HA 0.295 4.415 4.120 -0.001 0.000 0.295 171 V C -0.604 175.624 176.094 0.223 0.000 1.025 171 V CA -1.137 61.199 62.300 0.060 0.000 0.859 171 V CB 1.072 32.930 31.823 0.058 0.000 0.988 171 V HN 0.400 nan 8.190 nan 0.000 0.431 172 Y N 1.969 122.237 120.300 -0.053 0.000 2.702 172 Y HA 0.105 4.654 4.550 -0.000 0.000 0.336 172 Y C 0.876 176.801 175.900 0.042 0.000 1.235 172 Y CA -0.627 57.451 58.100 -0.036 0.000 1.492 172 Y CB 0.031 38.420 38.460 -0.119 0.000 1.308 172 Y HN 0.711 nan 8.280 nan 0.000 0.589 173 D N 2.307 122.825 120.400 0.196 0.000 2.781 173 D HA 0.144 4.783 4.640 -0.001 0.000 0.254 173 D C -0.358 176.022 176.300 0.135 0.000 1.213 173 D CA 0.021 54.110 54.000 0.148 0.000 0.994 173 D CB -0.109 40.757 40.800 0.109 0.000 1.019 173 D HN 0.444 nan 8.370 nan 0.000 0.514 174 D N -0.234 120.267 120.400 0.168 0.000 3.519 174 D HA 0.056 4.696 4.640 -0.001 0.000 0.203 174 D C -0.298 176.080 176.300 0.130 0.000 1.117 174 D CA -0.380 53.712 54.000 0.154 0.000 1.295 174 D CB -0.347 40.580 40.800 0.212 0.000 0.943 174 D HN 0.265 nan 8.370 nan 0.000 0.220 175 D N 1.524 122.001 120.400 0.128 0.000 2.533 175 D HA -0.036 4.604 4.640 -0.001 0.000 0.236 175 D C -1.432 174.922 176.300 0.091 0.000 1.137 175 D CA -0.778 53.281 54.000 0.098 0.000 0.867 175 D CB 1.312 42.166 40.800 0.089 0.000 1.170 175 D HN -0.081 nan 8.370 nan 0.000 0.474 176 P HA -0.137 nan 4.420 nan 0.000 0.217 176 P C 1.366 178.705 177.300 0.066 0.000 1.151 176 P CA 0.513 63.658 63.100 0.074 0.000 0.828 176 P CB 0.222 31.959 31.700 0.061 0.000 0.788 177 V N 0.434 120.377 119.914 0.049 0.000 2.379 177 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 177 V C 2.729 178.830 176.094 0.012 0.000 1.044 177 V CA 1.408 63.727 62.300 0.031 0.000 1.036 177 V CB -0.988 30.847 31.823 0.020 0.000 0.664 177 V HN -0.027 nan 8.190 nan 0.000 0.453 178 I N 0.158 120.733 120.570 0.007 0.000 2.179 178 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 178 I C 2.606 178.736 176.117 0.022 0.000 1.088 178 I CA 2.052 63.322 61.300 -0.050 0.000 1.357 178 I CB -0.380 37.612 38.000 -0.014 0.000 1.051 178 I HN 0.413 nan 8.210 nan 0.000 0.409 179 E N 1.476 121.759 120.200 0.139 0.000 2.077 179 E HA -0.319 4.030 4.350 -0.001 0.000 0.193 179 E C 2.136 178.858 176.600 0.203 0.000 0.989 179 E CA 1.563 58.102 56.400 0.231 0.000 0.800 179 E CB 0.046 29.856 29.700 0.184 0.000 0.746 179 E HN 0.158 nan 8.360 nan 0.000 0.452 180 K N 0.277 120.754 120.400 0.128 0.000 2.097 180 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 180 K C 1.937 178.614 176.600 0.128 0.000 1.049 180 K CA 2.177 58.536 56.287 0.120 0.000 0.933 180 K CB -0.669 31.881 32.500 0.084 0.000 0.717 180 K HN 0.107 nan 8.250 nan 0.000 0.442 181 T N 0.473 115.067 114.554 0.067 0.000 2.684 181 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 181 T C 1.484 176.272 174.700 0.146 0.000 1.036 181 T CA 1.657 63.786 62.100 0.048 0.000 1.148 181 T CB -0.402 68.382 68.868 -0.140 0.000 0.863 181 T HN 0.102 nan 8.240 nan 0.000 0.436 182 F N 1.524 121.602 119.950 0.213 0.000 2.113 182 F HA 0.088 4.614 4.527 -0.001 0.000 0.297 182 F C 2.348 178.367 175.800 0.365 0.000 1.103 182 F CA 0.713 58.886 58.000 0.288 0.000 1.248 182 F CB -0.453 38.696 39.000 0.248 0.000 0.999 182 F HN 0.059 nan 8.300 nan 0.000 0.475 183 K N 0.121 120.794 120.400 0.454 0.000 2.147 183 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 183 K C 1.711 178.468 176.600 0.262 0.000 1.049 183 K CA 1.550 58.043 56.287 0.344 0.000 0.936 183 K CB -0.478 32.157 32.500 0.225 0.000 0.722 183 K HN 0.393 nan 8.250 nan 0.000 0.446 184 N N -0.085 118.737 118.700 0.203 0.000 2.166 184 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 184 N C 1.750 177.269 175.510 0.014 0.000 1.019 184 N CA 0.862 53.979 53.050 0.111 0.000 0.856 184 N CB -0.130 38.433 38.487 0.128 0.000 0.993 184 N HN 0.180 nan 8.380 nan 0.000 0.426 185 Y N 0.858 121.085 120.300 -0.122 0.000 2.145 185 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 185 Y C 1.696 177.405 175.900 -0.318 0.000 1.145 185 Y CA 1.553 59.402 58.100 -0.419 0.000 1.148 185 Y CB -0.436 37.688 38.460 -0.561 0.000 0.981 185 Y HN -0.034 nan 8.280 nan 0.000 0.507 186 F N -0.137 119.777 119.950 -0.061 0.000 2.171 186 F HA -0.134 4.393 4.527 -0.001 0.000 0.300 186 F C 2.571 178.269 175.800 -0.172 0.000 1.090 186 F CA 1.187 59.106 58.000 -0.135 0.000 1.293 186 F CB -1.027 37.968 39.000 -0.009 0.000 1.013 186 F HN 0.153 nan 8.300 nan 0.000 0.486 187 A N 0.249 123.093 122.820 0.041 0.000 1.940 187 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 187 A C 2.548 180.065 177.584 -0.112 0.000 1.176 187 A CA 1.756 53.784 52.037 -0.015 0.000 0.631 187 A CB -1.597 17.410 19.000 0.011 0.000 0.814 187 A HN 0.397 nan 8.150 nan 0.000 0.446 188 G N -0.599 108.067 108.800 -0.224 0.000 2.471 188 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.219 188 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.219 188 G C 1.313 176.032 174.900 -0.301 0.000 1.125 188 G CA 0.881 45.818 45.100 -0.271 0.000 0.775 188 G HN 0.466 nan 8.290 nan 0.000 0.548 189 L N -0.576 120.436 121.223 -0.352 0.000 2.567 189 L HA 0.175 4.515 4.340 -0.001 0.000 0.225 189 L C 0.547 177.330 176.870 -0.144 0.000 1.119 189 L CA -0.193 54.481 54.840 -0.277 0.000 0.871 189 L CB -0.249 41.613 42.059 -0.329 0.000 1.036 189 L HN 0.062 nan 8.230 nan 0.000 0.459 190 N N 0.184 118.823 118.700 -0.102 0.000 2.740 190 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 190 N C -0.875 174.620 175.510 -0.024 0.000 1.062 190 N CA 0.435 53.455 53.050 -0.050 0.000 0.704 190 N CB -1.525 36.933 38.487 -0.048 0.000 0.968 190 N HN 0.021 nan 8.380 nan 0.000 0.547 191 V N 1.003 120.918 119.914 0.002 0.000 2.378 191 V HA 0.449 4.569 4.120 -0.001 0.000 0.288 191 V C -1.800 174.351 176.094 0.095 0.000 1.016 191 V CA -1.395 60.922 62.300 0.029 0.000 0.840 191 V CB 2.049 33.838 31.823 -0.056 0.000 0.994 191 V HN 0.006 nan 8.190 nan 0.000 0.431 192 P HA 0.330 nan 4.420 nan 0.000 0.274 192 P C -0.294 177.162 177.300 0.260 0.000 1.237 192 P CA 0.026 63.200 63.100 0.123 0.000 0.793 192 P CB 0.833 32.527 31.700 -0.010 0.000 0.977 193 T N -1.941 112.704 114.554 0.152 0.000 2.916 193 T HA 0.629 4.979 4.350 -0.001 0.000 0.292 193 T C -0.543 174.279 174.700 0.202 0.000 1.064 193 T CA -0.804 61.375 62.100 0.132 0.000 1.011 193 T CB 1.887 70.692 68.868 -0.104 0.000 1.152 193 T HN 0.362 nan 8.240 nan 0.000 0.510 194 E N 0.325 120.670 120.200 0.241 0.000 2.336 194 E HA 0.500 4.849 4.350 -0.001 0.000 0.267 194 E C -0.482 176.322 176.600 0.340 0.000 0.906 194 E CA -1.033 55.547 56.400 0.301 0.000 0.781 194 E CB 2.447 32.424 29.700 0.462 0.000 1.261 194 E HN 0.570 nan 8.360 nan 0.000 0.436 195 I N 1.950 122.685 120.570 0.275 0.000 2.710 195 I HA -0.060 4.110 4.170 -0.001 0.000 0.286 195 I C 0.862 177.129 176.117 0.250 0.000 1.181 195 I CA 0.351 61.786 61.300 0.225 0.000 1.430 195 I CB 0.256 38.344 38.000 0.147 0.000 1.367 195 I HN 0.341 nan 8.210 nan 0.000 0.577 196 E N 4.923 125.231 120.200 0.180 0.000 2.324 196 E HA 0.034 4.384 4.350 -0.001 0.000 0.271 196 E C 0.524 177.067 176.600 -0.096 0.000 1.028 196 E CA 0.283 56.695 56.400 0.019 0.000 0.890 196 E CB 0.965 30.659 29.700 -0.011 0.000 1.004 196 E HN 0.783 nan 8.360 nan 0.000 0.431 197 T N -0.210 114.235 114.554 -0.182 0.000 3.010 197 T HA 0.025 4.375 4.350 -0.001 0.000 0.253 197 T C 1.392 175.962 174.700 -0.216 0.000 0.939 197 T CA 0.157 62.172 62.100 -0.141 0.000 0.910 197 T CB -0.143 68.708 68.868 -0.027 0.000 1.226 197 T HN 0.446 nan 8.240 nan 0.000 0.508 198 E N 1.991 121.971 120.200 -0.367 0.000 2.086 198 E HA -0.029 4.321 4.350 -0.001 0.000 0.200 198 E C 1.358 177.645 176.600 -0.522 0.000 1.012 198 E CA 1.465 57.469 56.400 -0.659 0.000 0.812 198 E CB -0.741 28.471 29.700 -0.814 0.000 0.743 198 E HN 0.653 nan 8.360 nan 0.000 0.453 203 S N -0.795 114.888 115.700 -0.027 0.000 2.752 203 S HA 0.239 4.709 4.470 -0.001 0.000 0.284 203 S C -0.303 174.372 174.600 0.126 0.000 1.189 203 S CA -0.619 57.651 58.200 0.117 0.000 0.835 203 S CB 1.445 64.802 63.200 0.263 0.000 1.192 203 S HN 0.230 nan 8.310 nan 0.000 0.506 204 D N 0.949 121.496 120.400 0.245 0.000 2.371 204 D HA -0.055 4.585 4.640 -0.001 0.000 0.221 204 D C 1.393 177.808 176.300 0.191 0.000 0.986 204 D CA 0.658 54.695 54.000 0.062 0.000 0.899 204 D CB -0.229 40.569 40.800 -0.004 0.000 0.902 204 D HN 0.669 nan 8.370 nan 0.000 0.530 205 H N 0.300 119.552 119.070 0.304 0.000 2.495 205 H HA 0.142 4.698 4.556 -0.000 0.000 0.287 205 H C 1.831 177.294 175.328 0.226 0.000 1.033 205 H CA 0.943 57.233 56.048 0.403 0.000 1.307 205 H CB -0.420 29.626 29.762 0.474 0.000 1.401 205 H HN 0.017 nan 8.280 nan 0.000 0.555 206 A N 2.659 125.211 122.820 -0.447 0.000 1.883 206 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 206 A C 0.117 177.584 177.584 -0.195 0.000 1.186 206 A CA 1.414 53.219 52.037 -0.388 0.000 0.624 206 A CB -1.263 17.500 19.000 -0.394 0.000 0.822 206 A HN 0.443 nan 8.150 nan 0.000 0.444 207 P HA -0.093 nan 4.420 nan 0.000 0.218 207 P C 1.013 178.134 177.300 -0.298 0.000 1.149 207 P CA 0.907 63.827 63.100 -0.301 0.000 0.817 207 P CB -0.205 31.223 31.700 -0.453 0.000 0.785 208 F N 0.733 120.582 119.950 -0.168 0.000 2.128 208 F HA -0.039 4.488 4.527 -0.000 0.000 0.295 208 F C 2.604 178.397 175.800 -0.011 0.000 1.100 208 F CA 1.337 59.294 58.000 -0.071 0.000 1.260 208 F CB -0.853 38.128 39.000 -0.032 0.000 1.009 208 F HN -0.167 nan 8.300 nan 0.000 0.476 209 K N 0.413 120.935 120.400 0.203 0.000 2.063 209 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 209 K C 1.566 178.192 176.600 0.043 0.000 1.048 209 K CA 1.807 58.170 56.287 0.127 0.000 0.928 209 K CB -0.167 32.389 32.500 0.094 0.000 0.713 209 K HN 0.107 nan 8.250 nan 0.000 0.442 210 N N 0.422 119.109 118.700 -0.021 0.000 2.512 210 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 210 N C 0.988 176.470 175.510 -0.046 0.000 1.073 210 N CA 1.153 54.173 53.050 -0.050 0.000 0.911 210 N CB 0.492 38.924 38.487 -0.093 0.000 0.964 210 N HN 0.274 nan 8.380 nan 0.000 0.447 211 V N -4.302 115.589 119.914 -0.038 0.000 3.214 211 V HA 0.585 4.705 4.120 -0.001 0.000 0.330 211 V C 1.104 177.204 176.094 0.011 0.000 1.403 211 V CA 0.085 62.364 62.300 -0.035 0.000 1.143 211 V CB -0.041 31.735 31.823 -0.077 0.000 1.098 211 V HN 0.155 nan 8.190 nan 0.000 0.463 212 G N 0.133 108.956 108.800 0.038 0.000 2.141 212 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.242 212 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.242 212 G C 0.053 175.008 174.900 0.091 0.000 0.982 212 G CA 0.031 45.164 45.100 0.055 0.000 0.662 212 G HN 0.823 nan 8.290 nan 0.000 0.527 213 V N 1.797 121.795 119.914 0.140 0.000 2.555 213 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 213 V C -1.315 174.887 176.094 0.179 0.000 1.044 213 V CA -1.190 61.223 62.300 0.188 0.000 1.026 213 V CB 1.258 33.273 31.823 0.321 0.000 0.981 213 V HN 0.131 nan 8.190 nan 0.000 0.480 214 P HA 0.169 nan 4.420 nan 0.000 0.264 214 P C -0.635 176.756 177.300 0.151 0.000 1.193 214 P CA 0.344 63.519 63.100 0.125 0.000 0.763 214 P CB 0.569 32.321 31.700 0.087 0.000 0.810 215 V N 0.947 120.964 119.914 0.173 0.000 3.102 215 V HA 1.043 5.163 4.120 -0.001 0.000 0.312 215 V C -0.137 176.050 176.094 0.155 0.000 1.135 215 V CA -0.563 61.854 62.300 0.195 0.000 1.022 215 V CB 2.009 34.047 31.823 0.359 0.000 1.056 215 V HN 0.717 nan 8.190 nan 0.000 0.436 216 G N -0.891 107.945 108.800 0.060 0.000 2.548 216 G HA2 0.932 4.891 3.960 -0.001 0.000 0.301 216 G HA3 0.932 4.891 3.960 -0.001 0.000 0.301 216 G C -0.457 174.119 174.900 -0.540 0.000 1.349 216 G CA 0.045 45.148 45.100 0.006 0.000 0.792 216 G HN 2.041 nan 8.290 nan 0.000 0.481 217 G N -1.729 106.456 108.800 -1.025 0.000 2.320 217 G HA2 0.573 4.533 3.960 -0.001 0.000 0.296 217 G HA3 0.573 4.533 3.960 -0.001 0.000 0.296 217 G C -1.968 171.953 174.900 -1.632 0.000 1.306 217 G CA -0.730 43.280 45.100 -1.816 0.000 0.836 217 G HN 0.888 nan 8.290 nan 0.000 0.517 218 L N -0.300 120.211 121.223 -1.187 0.000 2.370 218 L HA 0.867 5.207 4.340 -0.001 0.000 0.266 218 L C -1.285 175.553 176.870 -0.054 0.000 1.002 218 L CA -0.882 53.654 54.840 -0.506 0.000 0.818 218 L CB 2.415 44.293 42.059 -0.301 0.000 1.325 218 L HN 0.603 nan 8.230 nan 0.000 0.418 219 F N 0.417 120.310 119.950 -0.095 0.000 2.628 219 F HA 0.392 4.919 4.527 -0.000 0.000 0.309 219 F C 0.242 176.005 175.800 -0.062 0.000 1.108 219 F CA -0.654 57.330 58.000 -0.026 0.000 0.971 219 F CB 2.046 41.065 39.000 0.032 0.000 1.279 219 F HN 0.458 nan 8.300 nan 0.000 0.441 220 T N 1.108 115.290 114.554 -0.620 0.000 3.085 220 T HA 0.605 4.955 4.350 -0.001 0.000 0.264 220 T C 0.553 174.645 174.700 -1.014 0.000 1.019 220 T CA 0.009 61.651 62.100 -0.763 0.000 0.910 220 T CB -0.523 67.994 68.868 -0.586 0.000 1.059 220 T HN 1.791 nan 8.240 nan 0.000 0.542 221 G N 0.035 107.660 108.800 -1.957 0.000 2.650 221 G HA2 0.425 4.384 3.960 -0.001 0.000 0.686 221 G HA3 0.425 4.384 3.960 -0.001 0.000 0.686 221 G C -0.191 174.280 174.900 -0.716 0.000 1.205 221 G CA -0.554 43.546 45.100 -1.667 0.000 0.781 221 G HN 0.880 nan 8.290 nan 0.000 0.648 222 A N 0.307 122.944 122.820 -0.305 0.000 2.970 222 A HA 0.928 5.248 4.320 -0.001 0.000 0.197 222 A C 2.158 179.661 177.584 -0.136 0.000 1.411 222 A CA 0.933 52.774 52.037 -0.327 0.000 1.518 222 A CB -0.470 18.090 19.000 -0.733 0.000 1.658 222 A HN 2.365 nan 8.150 nan 0.000 0.539 223 G N -1.415 107.257 108.800 -0.214 0.000 2.650 223 G HA2 0.241 4.200 3.960 -0.001 0.000 0.214 223 G HA3 0.241 4.200 3.960 -0.001 0.000 0.214 223 G C 0.278 175.325 174.900 0.246 0.000 1.136 223 G CA 0.303 45.454 45.100 0.085 0.000 0.789 223 G HN 0.316 nan 8.290 nan 0.000 0.536 224 Y N 1.077 121.439 120.300 0.103 0.000 2.426 224 Y HA 0.273 4.822 4.550 -0.001 0.000 0.344 224 Y C 1.140 177.022 175.900 -0.029 0.000 1.256 224 Y CA -0.883 57.285 58.100 0.112 0.000 1.451 224 Y CB 0.260 38.863 38.460 0.238 0.000 1.342 224 Y HN -0.212 nan 8.280 nan 0.000 0.600 225 T N 3.399 117.962 114.554 0.014 0.000 2.817 225 T HA 0.141 4.491 4.350 -0.001 0.000 0.293 225 T C 0.024 174.490 174.700 -0.391 0.000 0.964 225 T CA -0.818 61.161 62.100 -0.202 0.000 1.085 225 T CB 0.272 69.074 68.868 -0.110 0.000 0.921 225 T HN 0.368 nan 8.240 nan 0.000 0.502 226 K N 2.896 122.888 120.400 -0.679 0.000 2.412 226 K HA 0.184 4.504 4.320 -0.001 0.000 0.281 226 K C 0.641 177.166 176.600 -0.125 0.000 1.027 226 K CA -0.449 55.525 56.287 -0.522 0.000 0.989 226 K CB 0.370 32.597 32.500 -0.453 0.000 0.935 226 K HN 0.718 nan 8.250 nan 0.000 0.475 227 S N 3.248 118.969 115.700 0.035 0.000 2.645 227 S HA 0.278 4.748 4.470 -0.001 0.000 0.266 227 S C 1.346 175.959 174.600 0.022 0.000 1.258 227 S CA -0.242 57.978 58.200 0.034 0.000 0.990 227 S CB 1.528 64.773 63.200 0.075 0.000 0.967 227 S HN 0.698 nan 8.310 nan 0.000 0.556 228 A N 1.740 124.563 122.820 0.004 0.000 1.892 228 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 228 A C 2.425 180.002 177.584 -0.011 0.000 1.188 228 A CA 2.271 54.306 52.037 -0.003 0.000 0.631 228 A CB -1.799 17.196 19.000 -0.008 0.000 0.822 228 A HN 1.436 nan 8.150 nan 0.000 0.447 229 A N -1.110 121.699 122.820 -0.018 0.000 1.933 229 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 229 A C 2.113 179.630 177.584 -0.113 0.000 1.175 229 A CA 1.666 53.668 52.037 -0.058 0.000 0.628 229 A CB -0.516 18.452 19.000 -0.052 0.000 0.814 229 A HN 0.676 nan 8.150 nan 0.000 0.444 230 Q N -0.748 119.021 119.800 -0.052 0.000 2.119 230 Q HA -0.009 4.331 4.340 -0.001 0.000 0.201 230 Q C 2.359 178.383 176.000 0.040 0.000 0.972 230 Q CA 1.155 56.910 55.803 -0.079 0.000 0.847 230 Q CB -0.336 28.581 28.738 0.299 0.000 0.903 230 Q HN 0.680 nan 8.270 nan 0.000 0.433 231 A N 0.766 123.631 122.820 0.075 0.000 1.969 231 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 231 A C 2.007 179.609 177.584 0.031 0.000 1.169 231 A CA 1.029 53.119 52.037 0.088 0.000 0.635 231 A CB -0.220 18.811 19.000 0.052 0.000 0.810 231 A HN 0.222 nan 8.150 nan 0.000 0.445 232 Q N 0.267 120.047 119.800 -0.032 0.000 2.167 232 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 232 Q C 1.977 177.919 176.000 -0.097 0.000 0.970 232 Q CA 1.858 57.630 55.803 -0.052 0.000 0.855 232 Q CB -0.321 28.377 28.738 -0.066 0.000 0.911 232 Q HN 0.969 nan 8.270 nan 0.000 0.438 233 K N -1.827 118.436 120.400 -0.228 0.000 2.243 233 K HA -0.041 4.279 4.320 -0.001 0.000 0.201 233 K C 1.206 177.675 176.600 -0.219 0.000 1.051 233 K CA 0.641 56.707 56.287 -0.369 0.000 0.970 233 K CB 0.122 32.185 32.500 -0.728 0.000 0.755 233 K HN 0.102 nan 8.250 nan 0.000 0.465 234 W N 1.565 122.893 121.300 0.047 0.000 2.714 234 W HA 0.362 5.022 4.660 -0.001 0.000 0.353 234 W C 0.546 177.113 176.519 0.080 0.000 0.999 234 W CA 0.333 57.729 57.345 0.085 0.000 1.629 234 W CB 0.171 29.707 29.460 0.126 0.000 1.106 234 W HN 0.410 nan 8.180 nan 0.000 0.545 235 G N 1.130 110.071 108.800 0.235 0.000 2.645 235 G HA2 0.178 4.138 3.960 -0.001 0.000 0.239 235 G HA3 0.178 4.138 3.960 -0.001 0.000 0.239 235 G C 0.601 175.596 174.900 0.158 0.000 1.331 235 G CA 0.675 45.870 45.100 0.158 0.000 0.890 235 G HN 1.086 nan 8.290 nan 0.000 0.572 236 G N -2.803 106.060 108.800 0.105 0.000 2.498 236 G HA2 0.331 4.291 3.960 -0.001 0.000 0.245 236 G HA3 0.331 4.291 3.960 -0.001 0.000 0.245 236 G C 0.087 175.017 174.900 0.049 0.000 1.204 236 G CA 0.810 45.956 45.100 0.076 0.000 0.933 236 G HN 2.375 nan 8.290 nan 0.000 0.574 237 T N 1.309 115.879 114.554 0.027 0.000 2.930 237 T HA 0.730 5.080 4.350 -0.001 0.000 0.313 237 T C 0.432 175.118 174.700 -0.023 0.000 1.019 237 T CA 0.656 62.757 62.100 0.002 0.000 1.004 237 T CB 1.267 70.131 68.868 -0.006 0.000 0.987 237 T HN 1.835 nan 8.240 nan 0.000 0.456 238 A N 1.805 124.617 122.820 -0.014 0.000 2.498 238 A HA 0.558 4.878 4.320 -0.001 0.000 0.239 238 A C 1.595 179.151 177.584 -0.047 0.000 1.068 238 A CA 0.623 52.642 52.037 -0.030 0.000 0.766 238 A CB -0.645 18.347 19.000 -0.013 0.000 1.003 238 A HN 1.799 nan 8.150 nan 0.000 0.497 239 G N 0.491 109.249 108.800 -0.070 0.000 2.176 239 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.253 239 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.253 239 G C 0.146 175.002 174.900 -0.073 0.000 0.979 239 G CA 0.508 45.570 45.100 -0.063 0.000 0.641 239 G HN 0.871 nan 8.290 nan 0.000 0.530 240 Q N 0.137 119.880 119.800 -0.096 0.000 2.257 240 Q HA 0.727 5.066 4.340 -0.001 0.000 0.262 240 Q C 0.586 176.489 176.000 -0.162 0.000 0.997 240 Q CA 0.040 55.789 55.803 -0.090 0.000 0.873 240 Q CB 1.739 30.443 28.738 -0.057 0.000 1.312 240 Q HN 0.852 nan 8.270 nan 0.000 0.450 241 A N 1.258 124.015 122.820 -0.105 0.000 2.547 241 A HA 0.066 4.386 4.320 -0.001 0.000 0.233 241 A C 0.465 177.960 177.584 -0.147 0.000 1.067 241 A CA 0.070 52.039 52.037 -0.112 0.000 0.763 241 A CB -0.089 18.922 19.000 0.019 0.000 1.007 241 A HN 0.686 nan 8.150 nan 0.000 0.506 242 F N 0.024 119.976 119.950 0.002 0.000 2.161 242 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 242 F C 1.167 176.928 175.800 -0.065 0.000 1.089 242 F CA 2.060 60.028 58.000 -0.054 0.000 1.282 242 F CB 0.035 38.959 39.000 -0.127 0.000 1.010 242 F HN 0.521 nan 8.300 nan 0.000 0.485 243 D N -0.782 119.697 120.400 0.132 0.000 2.421 243 D HA 0.207 4.847 4.640 -0.001 0.000 0.254 243 D C 0.662 177.033 176.300 0.119 0.000 1.238 243 D CA -0.310 53.751 54.000 0.102 0.000 0.919 243 D CB 0.727 41.585 40.800 0.097 0.000 1.152 243 D HN -0.014 nan 8.370 nan 0.000 0.552 244 R N 1.681 122.235 120.500 0.091 0.000 2.316 244 R HA 0.053 4.392 4.340 -0.001 0.000 0.202 244 R C 0.723 177.090 176.300 0.112 0.000 1.029 244 R CA 0.550 56.703 56.100 0.088 0.000 1.018 244 R CB 0.127 30.460 30.300 0.055 0.000 0.888 244 R HN 0.357 nan 8.270 nan 0.000 0.471 245 c N -0.221 118.461 118.600 0.137 0.000 2.976 245 c HA 0.185 4.754 4.570 -0.001 0.000 0.274 245 c C -0.246 173.962 174.090 0.197 0.000 1.487 245 c CA -1.114 55.298 56.329 0.138 0.000 1.789 245 c CB -1.222 41.352 42.510 0.107 0.000 2.771 245 c HN 0.348 nan 8.230 nan 0.000 0.551 246 Y N 2.029 122.375 120.300 0.077 0.000 2.802 246 Y HA 0.041 4.591 4.550 -0.001 0.000 0.333 246 Y C 1.242 177.227 175.900 0.142 0.000 1.244 246 Y CA 0.926 59.064 58.100 0.063 0.000 1.558 246 Y CB -0.668 37.787 38.460 -0.008 0.000 1.233 246 Y HN 0.648 nan 8.280 nan 0.000 0.547 247 H N 2.140 121.051 119.070 -0.266 0.000 2.958 247 H HA -0.198 4.358 4.556 -0.001 0.000 0.274 247 H C -0.048 175.222 175.328 -0.097 0.000 1.184 247 H CA 0.441 56.320 56.048 -0.280 0.000 1.143 247 H CB -1.045 28.409 29.762 -0.515 0.000 1.297 247 H HN 0.506 nan 8.280 nan 0.000 0.356 248 S N -1.090 114.666 115.700 0.094 0.000 2.664 248 S HA 0.276 4.746 4.470 -0.001 0.000 0.304 248 S C 1.165 175.802 174.600 0.062 0.000 1.099 248 S CA -0.367 57.876 58.200 0.072 0.000 1.003 248 S CB 1.977 65.226 63.200 0.082 0.000 1.092 248 S HN 0.255 nan 8.310 nan 0.000 0.525 249 S N 0.879 116.608 115.700 0.047 0.000 2.442 249 S HA -0.114 4.356 4.470 -0.001 0.000 0.236 249 S C 1.792 176.419 174.600 0.046 0.000 1.007 249 S CA 1.127 59.351 58.200 0.041 0.000 0.965 249 S CB -0.640 62.579 63.200 0.031 0.000 0.773 249 S HN 0.894 nan 8.310 nan 0.000 0.504 250 c N 0.931 119.563 118.600 0.053 0.000 2.613 250 c HA 0.267 4.837 4.570 -0.001 0.000 0.273 250 c C 0.728 174.857 174.090 0.065 0.000 1.304 250 c CA -1.056 55.305 56.329 0.053 0.000 1.702 250 c CB -1.630 40.910 42.510 0.050 0.000 1.792 250 c HN 0.240 nan 8.230 nan 0.000 0.588 251 D N 2.700 123.148 120.400 0.079 0.000 2.608 251 D HA 0.205 4.845 4.640 -0.001 0.000 0.224 251 D C 0.769 177.113 176.300 0.074 0.000 1.123 251 D CA 0.463 54.519 54.000 0.094 0.000 1.030 251 D CB 0.083 40.961 40.800 0.129 0.000 1.093 251 D HN 0.781 nan 8.370 nan 0.000 0.497 252 S N 0.603 116.337 115.700 0.058 0.000 2.748 252 S HA 0.347 4.817 4.470 -0.001 0.000 0.299 252 S C 1.578 176.200 174.600 0.036 0.000 1.119 252 S CA -0.819 57.406 58.200 0.042 0.000 0.997 252 S CB 0.628 63.847 63.200 0.033 0.000 1.223 252 S HN 0.231 nan 8.310 nan 0.000 0.541 253 L N 0.805 122.042 121.223 0.023 0.000 2.187 253 L HA -0.074 4.266 4.340 -0.001 0.000 0.213 253 L C 2.424 179.306 176.870 0.020 0.000 1.100 253 L CA 1.082 55.933 54.840 0.017 0.000 0.765 253 L CB -0.651 41.412 42.059 0.005 0.000 0.904 253 L HN 0.687 nan 8.230 nan 0.000 0.437 254 S N -0.689 115.025 115.700 0.023 0.000 2.561 254 S HA -0.071 4.398 4.470 -0.001 0.000 0.225 254 S C 1.150 175.767 174.600 0.029 0.000 0.977 254 S CA 0.399 58.613 58.200 0.023 0.000 0.926 254 S CB -0.332 62.882 63.200 0.022 0.000 0.769 254 S HN 0.360 nan 8.310 nan 0.000 0.533 255 N N 1.681 120.403 118.700 0.037 0.000 2.758 255 N HA 0.200 4.940 4.740 -0.001 0.000 0.293 255 N C -1.115 174.420 175.510 0.042 0.000 1.273 255 N CA 0.085 53.163 53.050 0.046 0.000 1.022 255 N CB -0.093 38.433 38.487 0.064 0.000 1.334 255 N HN 0.091 nan 8.380 nan 0.000 0.519 256 I N 0.310 120.898 120.570 0.030 0.000 2.582 256 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 256 I C -0.454 175.673 176.117 0.016 0.000 1.066 256 I CA -0.734 60.580 61.300 0.023 0.000 1.053 256 I CB 1.849 39.863 38.000 0.024 0.000 1.241 256 I HN 0.191 nan 8.210 nan 0.000 0.421 257 N N 4.806 123.510 118.700 0.006 0.000 2.439 257 N HA 0.089 4.828 4.740 -0.001 0.000 0.249 257 N C 0.186 175.707 175.510 0.018 0.000 1.003 257 N CA -0.267 52.788 53.050 0.008 0.000 0.942 257 N CB 1.363 39.845 38.487 -0.009 0.000 1.115 257 N HN 0.403 nan 8.380 nan 0.000 0.505 258 D N 2.415 122.830 120.400 0.024 0.000 2.123 258 D HA -0.123 4.517 4.640 -0.001 0.000 0.196 258 D C 1.354 177.680 176.300 0.043 0.000 0.992 258 D CA 1.587 55.603 54.000 0.027 0.000 0.833 258 D CB 0.012 40.824 40.800 0.019 0.000 0.954 258 D HN 0.554 nan 8.370 nan 0.000 0.455 259 T N 0.390 114.979 114.554 0.058 0.000 2.708 259 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 259 T C 1.990 176.778 174.700 0.147 0.000 1.037 259 T CA 1.602 63.757 62.100 0.091 0.000 1.146 259 T CB -0.313 68.617 68.868 0.103 0.000 0.865 259 T HN 0.208 nan 8.240 nan 0.000 0.435 260 A N 1.086 123.991 122.820 0.142 0.000 1.930 260 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 260 A C 2.230 179.883 177.584 0.115 0.000 1.175 260 A CA 1.147 53.280 52.037 0.159 0.000 0.627 260 A CB -0.770 18.154 19.000 -0.128 0.000 0.815 260 A HN 0.400 nan 8.150 nan 0.000 0.443 261 L N 0.231 121.488 121.223 0.057 0.000 2.046 261 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 261 L C 1.954 178.854 176.870 0.050 0.000 1.077 261 L CA 2.713 57.581 54.840 0.045 0.000 0.747 261 L CB -0.605 41.471 42.059 0.029 0.000 0.896 261 L HN 0.455 nan 8.230 nan 0.000 0.432 262 D N -0.631 119.801 120.400 0.053 0.000 2.084 262 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 262 D C 2.315 178.641 176.300 0.043 0.000 0.990 262 D CA 1.457 55.477 54.000 0.033 0.000 0.826 262 D CB 0.018 40.836 40.800 0.030 0.000 0.971 262 D HN 0.278 nan 8.370 nan 0.000 0.453 263 R N -0.150 120.413 120.500 0.104 0.000 2.091 263 R HA -0.054 4.286 4.340 -0.001 0.000 0.238 263 R C 2.115 178.478 176.300 0.105 0.000 1.136 263 R CA 1.310 57.483 56.100 0.121 0.000 0.959 263 R CB -0.259 30.168 30.300 0.211 0.000 0.856 263 R HN 0.247 nan 8.270 nan 0.000 0.437 264 N N 0.011 118.831 118.700 0.200 0.000 2.270 264 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 264 N C 1.668 177.191 175.510 0.022 0.000 1.016 264 N CA 1.115 54.282 53.050 0.195 0.000 0.870 264 N CB -0.035 38.574 38.487 0.204 0.000 0.979 264 N HN 0.092 nan 8.380 nan 0.000 0.431 265 S N 1.145 116.825 115.700 -0.032 0.000 2.368 265 S HA -0.086 4.384 4.470 -0.001 0.000 0.224 265 S C 1.241 175.740 174.600 -0.168 0.000 1.029 265 S CA 0.957 59.088 58.200 -0.115 0.000 0.988 265 S CB -0.141 63.015 63.200 -0.072 0.000 0.838 265 S HN 0.301 nan 8.310 nan 0.000 0.462 266 D N 1.792 122.083 120.400 -0.180 0.000 2.144 266 D HA 0.000 4.640 4.640 -0.001 0.000 0.199 266 D C 2.102 178.023 176.300 -0.631 0.000 0.984 266 D CA 1.185 54.994 54.000 -0.318 0.000 0.834 266 D CB -0.435 40.241 40.800 -0.207 0.000 0.955 266 D HN 0.389 nan 8.370 nan 0.000 0.465 267 A N 1.081 123.509 122.820 -0.653 0.000 1.930 267 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 267 A C 2.326 179.901 177.584 -0.015 0.000 1.175 267 A CA 2.002 53.671 52.037 -0.614 0.000 0.627 267 A CB -0.664 18.229 19.000 -0.178 0.000 0.815 267 A HN 0.222 nan 8.150 nan 0.000 0.443 268 A N 0.095 122.933 122.820 0.031 0.000 1.883 268 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 268 A C 2.530 180.134 177.584 0.032 0.000 1.186 268 A CA 2.420 54.479 52.037 0.037 0.000 0.624 268 A CB -1.123 17.507 19.000 -0.617 0.000 0.822 268 A HN 1.100 nan 8.150 nan 0.000 0.444 269 A N -1.229 121.558 122.820 -0.056 0.000 1.902 269 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 269 A C 1.998 179.620 177.584 0.062 0.000 1.181 269 A CA 2.088 54.153 52.037 0.047 0.000 0.623 269 A CB -0.918 18.009 19.000 -0.122 0.000 0.818 269 A HN 0.803 nan 8.150 nan 0.000 0.443 270 H N -0.053 118.890 119.070 -0.212 0.000 2.319 270 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 270 H C 2.164 177.466 175.328 -0.045 0.000 1.092 270 H CA 2.257 58.196 56.048 -0.182 0.000 1.302 270 H CB -0.180 29.367 29.762 -0.358 0.000 1.373 270 H HN 0.401 nan 8.280 nan 0.000 0.497 271 A N 0.279 123.107 122.820 0.013 0.000 1.898 271 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 271 A C 2.522 180.063 177.584 -0.072 0.000 1.181 271 A CA 1.480 53.425 52.037 -0.154 0.000 0.620 271 A CB -0.701 17.989 19.000 -0.517 0.000 0.819 271 A HN 0.502 nan 8.150 nan 0.000 0.442 272 I N -1.951 118.657 120.570 0.065 0.000 2.226 272 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 272 I C 2.568 178.739 176.117 0.091 0.000 1.100 272 I CA 1.107 62.456 61.300 0.082 0.000 1.374 272 I CB -0.262 37.842 38.000 0.172 0.000 1.057 272 I HN 0.539 nan 8.210 nan 0.000 0.413 273 W N 1.031 122.261 121.300 -0.117 0.000 2.379 273 W HA -0.194 4.466 4.660 -0.001 0.000 0.307 273 W C 2.715 179.161 176.519 -0.121 0.000 1.200 273 W CA 1.697 58.947 57.345 -0.158 0.000 1.297 273 W CB -0.617 28.634 29.460 -0.347 0.000 1.140 273 W HN 0.124 nan 8.180 nan 0.000 0.507 274 T N 1.359 115.914 114.554 0.002 0.000 2.746 274 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 274 T C 1.820 176.501 174.700 -0.033 0.000 1.039 274 T CA 1.270 63.324 62.100 -0.077 0.000 1.142 274 T CB -0.560 68.181 68.868 -0.212 0.000 0.866 274 T HN 0.035 nan 8.240 nan 0.000 0.444 275 L N 1.423 122.617 121.223 -0.048 0.000 2.554 275 L HA 0.080 4.419 4.340 -0.001 0.000 0.226 275 L C 2.244 179.098 176.870 -0.027 0.000 1.137 275 L CA 0.583 55.395 54.840 -0.047 0.000 0.863 275 L CB -0.242 41.768 42.059 -0.082 0.000 0.985 275 L HN 0.304 nan 8.230 nan 0.000 0.451 276 S N -3.488 112.207 115.700 -0.009 0.000 2.540 276 S HA 0.270 4.739 4.470 -0.001 0.000 0.218 276 S C 0.579 175.185 174.600 0.010 0.000 0.977 276 S CA -0.463 57.725 58.200 -0.020 0.000 0.918 276 S CB 0.479 63.645 63.200 -0.057 0.000 0.806 276 S HN 0.167 nan 8.310 nan 0.000 0.496 277 S N 0.000 115.730 115.700 0.050 0.000 2.498 277 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 277 S CA 0.000 58.239 58.200 0.064 0.000 1.107 277 S CB 0.000 63.285 63.200 0.141 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517