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 1f2o_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 VPTEIETEGD DATA SEQUENCE GRSDHAPFKN 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 0.000 177.096 177.584 -0.813 0.000 1.274 1 A CA 0.000 51.317 52.037 -1.200 0.000 0.836 1 A CB 0.000 18.514 19.000 -0.811 0.000 0.831 2 P HA 0.457 nan 4.420 nan 0.000 0.276 2 P C -1.197 175.877 177.300 -0.375 0.000 1.244 2 P CA -0.081 62.698 63.100 -0.535 0.000 0.801 2 P CB 0.744 32.144 31.700 -0.500 0.000 1.006 3 D N 1.307 121.569 120.400 -0.229 0.000 2.317 3 D HA 0.110 4.749 4.640 -0.002 0.000 0.252 3 D C -0.166 176.047 176.300 -0.143 0.000 1.174 3 D CA -0.325 53.584 54.000 -0.152 0.000 0.866 3 D CB 0.177 40.916 40.800 -0.101 0.000 1.127 3 D HN 0.064 nan 8.370 nan 0.000 0.467 4 I N 5.713 126.205 120.570 -0.130 0.000 2.416 4 I HA 0.178 4.347 4.170 -0.002 0.000 0.288 4 I C -1.944 174.132 176.117 -0.069 0.000 1.051 4 I CA -2.320 58.920 61.300 -0.101 0.000 1.375 4 I CB 0.605 38.547 38.000 -0.097 0.000 1.407 4 I HN 0.257 nan 8.210 nan 0.000 0.516 5 P HA 0.093 nan 4.420 nan 0.000 0.276 5 P C 0.803 178.076 177.300 -0.045 0.000 1.253 5 P CA -0.386 62.684 63.100 -0.050 0.000 0.766 5 P CB 0.837 32.507 31.700 -0.050 0.000 0.845 6 L N 5.017 126.218 121.223 -0.036 0.000 2.079 6 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 6 L C 2.085 178.930 176.870 -0.042 0.000 1.081 6 L CA 2.362 57.185 54.840 -0.029 0.000 0.752 6 L CB -1.242 40.807 42.059 -0.017 0.000 0.896 6 L HN 0.385 nan 8.230 nan 0.000 0.433 7 A N -0.477 122.314 122.820 -0.048 0.000 1.940 7 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 7 A C 2.045 179.569 177.584 -0.100 0.000 1.176 7 A CA 1.957 53.957 52.037 -0.061 0.000 0.631 7 A CB -0.808 18.161 19.000 -0.053 0.000 0.814 7 A HN 0.619 nan 8.150 nan 0.000 0.446 8 N N -0.052 118.582 118.700 -0.110 0.000 2.188 8 N HA -0.086 4.653 4.740 -0.002 0.000 0.184 8 N C 1.579 176.910 175.510 -0.298 0.000 1.018 8 N CA 1.457 54.391 53.050 -0.194 0.000 0.858 8 N CB -0.524 37.892 38.487 -0.119 0.000 0.989 8 N HN 0.267 nan 8.380 nan 0.000 0.426 9 V N 1.537 121.382 119.914 -0.116 0.000 2.358 9 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 9 V C 2.056 178.125 176.094 -0.042 0.000 1.047 9 V CA 1.422 63.714 62.300 -0.013 0.000 1.035 9 V CB -0.347 31.490 31.823 0.023 0.000 0.658 9 V HN 0.314 nan 8.190 nan 0.000 0.452 10 K N 0.476 120.839 120.400 -0.062 0.000 2.147 10 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 10 K C 2.298 178.848 176.600 -0.084 0.000 1.049 10 K CA 1.388 57.645 56.287 -0.049 0.000 0.936 10 K CB -0.405 32.070 32.500 -0.042 0.000 0.722 10 K HN 0.471 nan 8.250 nan 0.000 0.446 11 A N 1.668 124.394 122.820 -0.158 0.000 1.933 11 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 11 A C 1.788 179.278 177.584 -0.157 0.000 1.175 11 A CA 1.357 53.291 52.037 -0.173 0.000 0.628 11 A CB -0.624 18.249 19.000 -0.212 0.000 0.814 11 A HN 0.268 nan 8.150 nan 0.000 0.444 12 H N -0.071 119.002 119.070 0.005 0.000 2.389 12 H HA -0.012 4.543 4.556 -0.001 0.000 0.299 12 H C 2.065 177.339 175.328 -0.090 0.000 1.081 12 H CA 1.474 57.526 56.048 0.007 0.000 1.345 12 H CB -0.506 29.317 29.762 0.101 0.000 1.393 12 H HN 0.439 nan 8.280 nan 0.000 0.520 13 L N 0.112 121.365 121.223 0.050 0.000 2.046 13 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 13 L C 2.497 179.339 176.870 -0.047 0.000 1.077 13 L CA 1.427 56.271 54.840 0.007 0.000 0.747 13 L CB -0.655 41.414 42.059 0.017 0.000 0.896 13 L HN 0.212 nan 8.230 nan 0.000 0.432 14 T N -1.156 113.359 114.554 -0.065 0.000 2.746 14 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 14 T C 1.957 176.579 174.700 -0.131 0.000 1.039 14 T CA 1.041 63.093 62.100 -0.080 0.000 1.142 14 T CB -0.103 68.722 68.868 -0.073 0.000 0.866 14 T HN 0.283 nan 8.240 nan 0.000 0.444 15 Q N 0.667 120.339 119.800 -0.214 0.000 2.084 15 Q HA 0.067 4.406 4.340 -0.002 0.000 0.202 15 Q C 2.491 178.287 176.000 -0.341 0.000 0.978 15 Q CA 1.031 56.611 55.803 -0.371 0.000 0.844 15 Q CB -0.578 27.681 28.738 -0.797 0.000 0.898 15 Q HN 0.504 nan 8.270 nan 0.000 0.426 16 L N 0.168 121.230 121.223 -0.269 0.000 2.141 16 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 16 L C 2.614 179.429 176.870 -0.092 0.000 1.094 16 L CA 1.047 55.790 54.840 -0.162 0.000 0.763 16 L CB -0.491 41.523 42.059 -0.075 0.000 0.908 16 L HN 0.169 nan 8.230 nan 0.000 0.437 17 S N -0.677 114.978 115.700 -0.076 0.000 2.368 17 S HA -0.187 4.282 4.470 -0.002 0.000 0.225 17 S C 1.999 176.569 174.600 -0.050 0.000 1.030 17 S CA 2.058 60.232 58.200 -0.044 0.000 0.999 17 S CB -0.173 63.006 63.200 -0.035 0.000 0.844 17 S HN 0.426 nan 8.310 nan 0.000 0.459 18 T N 2.258 116.766 114.554 -0.076 0.000 2.777 18 T HA 0.065 4.414 4.350 -0.002 0.000 0.266 18 T C 1.727 176.387 174.700 -0.065 0.000 1.040 18 T CA 1.413 63.472 62.100 -0.068 0.000 1.141 18 T CB -0.354 68.465 68.868 -0.083 0.000 0.868 18 T HN 0.387 nan 8.240 nan 0.000 0.444 19 I N 1.339 121.856 120.570 -0.089 0.000 2.208 19 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 19 I C 2.879 178.974 176.117 -0.037 0.000 1.097 19 I CA 1.156 62.413 61.300 -0.071 0.000 1.363 19 I CB -0.429 37.513 38.000 -0.097 0.000 1.051 19 I HN 0.201 nan 8.210 nan 0.000 0.413 20 A N 0.643 123.447 122.820 -0.027 0.000 1.877 20 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 20 A C 2.548 180.130 177.584 -0.004 0.000 1.186 20 A CA 1.851 53.887 52.037 -0.002 0.000 0.620 20 A CB -0.933 18.073 19.000 0.010 0.000 0.822 20 A HN 0.429 nan 8.150 nan 0.000 0.443 21 A N 0.256 123.069 122.820 -0.012 0.000 1.940 21 A HA -0.231 4.087 4.320 -0.002 0.000 0.219 21 A C 1.803 179.381 177.584 -0.010 0.000 1.176 21 A CA 1.746 53.778 52.037 -0.009 0.000 0.631 21 A CB -0.884 18.108 19.000 -0.014 0.000 0.814 21 A HN 0.743 nan 8.150 nan 0.000 0.446 22 N N -0.679 118.011 118.700 -0.016 0.000 2.515 22 N HA -0.033 4.706 4.740 -0.002 0.000 0.185 22 N C -0.259 175.246 175.510 -0.009 0.000 1.109 22 N CA 0.543 53.584 53.050 -0.015 0.000 0.903 22 N CB -0.009 38.465 38.487 -0.022 0.000 0.969 22 N HN 0.535 nan 8.380 nan 0.000 0.450 23 N N -0.728 117.969 118.700 -0.005 0.000 2.599 23 N HA 0.224 4.963 4.740 -0.002 0.000 0.309 23 N C 0.176 175.691 175.510 0.009 0.000 1.743 23 N CA -0.055 52.996 53.050 0.002 0.000 0.918 23 N CB 1.474 39.964 38.487 0.005 0.000 1.339 23 N HN 0.083 nan 8.380 nan 0.000 0.493 24 G N -0.266 108.538 108.800 0.007 0.000 2.176 24 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.253 24 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.253 24 G C 0.892 175.800 174.900 0.013 0.000 0.979 24 G CA -0.039 45.067 45.100 0.010 0.000 0.641 24 G HN 0.906 nan 8.290 nan 0.000 0.530 25 G N -1.066 107.742 108.800 0.013 0.000 2.176 25 G HA2 0.095 4.053 3.960 -0.002 0.000 0.232 25 G HA3 0.095 4.053 3.960 -0.002 0.000 0.232 25 G C -0.020 174.895 174.900 0.025 0.000 0.986 25 G CA 1.003 46.112 45.100 0.016 0.000 0.643 25 G HN 2.360 nan 8.290 nan 0.000 0.522 26 N N -2.088 116.632 118.700 0.033 0.000 2.853 26 N HA 0.717 5.456 4.740 -0.002 0.000 0.258 26 N C -0.218 175.335 175.510 0.071 0.000 1.444 26 N CA -1.277 51.803 53.050 0.050 0.000 0.837 26 N CB 0.602 39.117 38.487 0.047 0.000 1.489 26 N HN 0.065 nan 8.380 nan 0.000 0.529 27 R N -0.468 120.097 120.500 0.109 0.000 2.772 27 R HA 0.583 4.922 4.340 -0.002 0.000 0.358 27 R C -0.835 175.620 176.300 0.259 0.000 1.143 27 R CA -0.572 55.630 56.100 0.170 0.000 1.153 27 R CB 0.954 31.351 30.300 0.162 0.000 1.329 27 R HN 0.643 nan 8.270 nan 0.000 0.615 28 A N 0.470 123.399 122.820 0.181 0.000 2.302 28 A HA 0.206 4.524 4.320 -0.002 0.000 0.285 28 A C -0.334 177.336 177.584 0.144 0.000 1.105 28 A CA -0.440 51.690 52.037 0.156 0.000 0.816 28 A CB 0.215 19.266 19.000 0.085 0.000 1.067 28 A HN 0.559 nan 8.150 nan 0.000 0.489 29 H N 0.132 119.183 119.070 -0.031 0.000 3.140 29 H HA 0.277 4.832 4.556 -0.002 0.000 0.316 29 H C 1.459 176.772 175.328 -0.025 0.000 0.986 29 H CA 1.783 57.758 56.048 -0.123 0.000 1.397 29 H CB 0.242 29.930 29.762 -0.123 0.000 1.377 29 H HN 1.575 nan 8.280 nan 0.000 0.585 30 G N 3.394 111.819 108.800 -0.627 0.000 2.184 30 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.264 30 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.264 30 G C 0.325 175.144 174.900 -0.135 0.000 0.975 30 G CA 0.467 45.303 45.100 -0.440 0.000 0.642 30 G HN 0.776 nan 8.290 nan 0.000 0.536 31 R N -0.162 120.321 120.500 -0.028 0.000 2.787 31 R HA 0.605 4.944 4.340 -0.002 0.000 0.271 31 R C -1.326 175.016 176.300 0.068 0.000 0.993 31 R CA -1.643 54.471 56.100 0.024 0.000 0.993 31 R CB 1.151 31.474 30.300 0.039 0.000 1.155 31 R HN -0.013 nan 8.270 nan 0.000 0.486 32 P HA -0.099 nan 4.420 nan 0.000 0.218 32 P C 0.926 178.250 177.300 0.040 0.000 1.148 32 P CA 1.202 64.326 63.100 0.040 0.000 0.822 32 P CB 0.160 31.869 31.700 0.016 0.000 0.784 33 G N -1.427 107.406 108.800 0.054 0.000 2.462 33 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.220 33 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.220 33 G C 1.527 176.465 174.900 0.062 0.000 1.121 33 G CA 0.475 45.603 45.100 0.047 0.000 0.758 33 G HN 0.248 nan 8.290 nan 0.000 0.559 34 Y N 1.325 121.652 120.300 0.045 0.000 2.176 34 Y HA 0.041 4.590 4.550 -0.002 0.000 0.291 34 Y C 2.699 178.631 175.900 0.053 0.000 1.122 34 Y CA 1.874 60.022 58.100 0.081 0.000 1.128 34 Y CB -0.135 38.402 38.460 0.128 0.000 1.005 34 Y HN 0.129 nan 8.280 nan 0.000 0.509 35 K N 0.929 121.296 120.400 -0.055 0.000 2.147 35 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 35 K C 2.053 178.507 176.600 -0.243 0.000 1.049 35 K CA 1.486 57.649 56.287 -0.206 0.000 0.936 35 K CB -0.778 31.665 32.500 -0.095 0.000 0.722 35 K HN 0.372 nan 8.250 nan 0.000 0.446 36 A N -0.292 122.439 122.820 -0.148 0.000 1.969 36 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 36 A C 2.206 179.711 177.584 -0.133 0.000 1.169 36 A CA 1.910 53.876 52.037 -0.117 0.000 0.635 36 A CB -0.624 18.335 19.000 -0.068 0.000 0.810 36 A HN 0.352 nan 8.150 nan 0.000 0.445 37 S N -0.353 115.234 115.700 -0.189 0.000 2.355 37 S HA -0.124 4.345 4.470 -0.002 0.000 0.222 37 S C 1.892 176.353 174.600 -0.232 0.000 1.031 37 S CA 1.383 59.478 58.200 -0.175 0.000 0.993 37 S CB -0.488 62.592 63.200 -0.201 0.000 0.859 37 S HN 0.340 nan 8.310 nan 0.000 0.453 38 V N 2.679 122.356 119.914 -0.396 0.000 2.332 38 V HA -0.206 3.912 4.120 -0.002 0.000 0.248 38 V C 2.036 177.957 176.094 -0.288 0.000 1.055 38 V CA 1.865 63.947 62.300 -0.364 0.000 1.038 38 V CB -0.734 30.843 31.823 -0.410 0.000 0.651 38 V HN 0.388 nan 8.190 nan 0.000 0.450 39 D N -1.198 119.060 120.400 -0.236 0.000 2.144 39 D HA -0.189 4.450 4.640 -0.002 0.000 0.199 39 D C 1.907 178.110 176.300 -0.161 0.000 0.984 39 D CA 1.462 55.352 54.000 -0.183 0.000 0.834 39 D CB -0.287 40.431 40.800 -0.137 0.000 0.955 39 D HN 0.609 nan 8.370 nan 0.000 0.465 40 Y N 1.583 121.750 120.300 -0.221 0.000 2.145 40 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 40 Y C 2.141 177.876 175.900 -0.275 0.000 1.145 40 Y CA 1.132 59.110 58.100 -0.202 0.000 1.148 40 Y CB -0.383 37.973 38.460 -0.173 0.000 0.981 40 Y HN -0.208 nan 8.280 nan 0.000 0.507 41 V N 1.073 120.691 119.914 -0.493 0.000 2.358 41 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 41 V C 2.456 178.142 176.094 -0.680 0.000 1.047 41 V CA 2.292 64.138 62.300 -0.756 0.000 1.035 41 V CB -0.721 30.570 31.823 -0.887 0.000 0.658 41 V HN 0.354 nan 8.190 nan 0.000 0.452 42 K N 0.300 120.412 120.400 -0.480 0.000 2.057 42 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 42 K C 2.205 178.636 176.600 -0.283 0.000 1.049 42 K CA 1.562 57.646 56.287 -0.338 0.000 0.931 42 K CB -0.338 32.028 32.500 -0.223 0.000 0.714 42 K HN 0.424 nan 8.250 nan 0.000 0.440 43 A N 1.625 124.270 122.820 -0.291 0.000 1.908 43 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 43 A C 1.899 179.335 177.584 -0.247 0.000 1.181 43 A CA 1.513 53.414 52.037 -0.227 0.000 0.627 43 A CB -0.337 18.542 19.000 -0.202 0.000 0.818 43 A HN 0.192 nan 8.150 nan 0.000 0.445 44 K N -0.145 120.018 120.400 -0.394 0.000 2.057 44 K HA -0.029 4.289 4.320 -0.002 0.000 0.207 44 K C 1.888 178.354 176.600 -0.223 0.000 1.049 44 K CA 1.193 57.276 56.287 -0.341 0.000 0.931 44 K CB -0.705 31.489 32.500 -0.511 0.000 0.714 44 K HN 0.567 nan 8.250 nan 0.000 0.440 45 L N 1.057 122.115 121.223 -0.275 0.000 2.056 45 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 45 L C 1.954 178.873 176.870 0.082 0.000 1.078 45 L CA 1.082 55.834 54.840 -0.147 0.000 0.749 45 L CB -0.418 41.455 42.059 -0.310 0.000 0.901 45 L HN 0.063 nan 8.230 nan 0.000 0.433 46 D N 0.402 120.805 120.400 0.005 0.000 2.144 46 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 46 D C 2.232 178.570 176.300 0.063 0.000 0.984 46 D CA 1.503 55.536 54.000 0.054 0.000 0.834 46 D CB 0.000 40.800 40.800 0.000 0.000 0.955 46 D HN 0.303 nan 8.370 nan 0.000 0.465 47 A N 0.595 123.429 122.820 0.022 0.000 2.067 47 A HA 0.066 4.385 4.320 -0.002 0.000 0.219 47 A C 2.116 179.747 177.584 0.077 0.000 1.158 47 A CA 1.605 53.659 52.037 0.029 0.000 0.661 47 A CB -0.253 18.741 19.000 -0.009 0.000 0.801 47 A HN 0.212 nan 8.150 nan 0.000 0.452 48 A N -2.145 120.756 122.820 0.135 0.000 2.251 48 A HA 0.439 4.758 4.320 -0.002 0.000 0.209 48 A C 1.662 179.426 177.584 0.299 0.000 1.187 48 A CA 1.163 53.326 52.037 0.210 0.000 0.823 48 A CB -0.544 18.601 19.000 0.241 0.000 0.846 48 A HN 1.738 nan 8.150 nan 0.000 0.486 49 G N -2.461 106.489 108.800 0.249 0.000 2.184 49 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.206 49 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.206 49 G C 0.014 174.993 174.900 0.132 0.000 0.995 49 G CA -0.019 45.178 45.100 0.162 0.000 0.651 49 G HN 0.345 nan 8.290 nan 0.000 0.511 50 Y N 1.399 121.864 120.300 0.275 0.000 2.357 50 Y HA 0.473 5.021 4.550 -0.002 0.000 0.340 50 Y C 1.403 177.393 175.900 0.150 0.000 1.260 50 Y CA 0.921 59.186 58.100 0.275 0.000 1.425 50 Y CB 0.791 39.406 38.460 0.259 0.000 1.326 50 Y HN 0.015 nan 8.280 nan 0.000 0.580 51 T N 2.400 117.136 114.554 0.303 0.000 2.728 51 T HA 0.307 4.656 4.350 -0.002 0.000 0.296 51 T C -0.188 174.664 174.700 0.253 0.000 0.940 51 T CA -0.759 61.466 62.100 0.209 0.000 1.013 51 T CB -0.147 68.821 68.868 0.167 0.000 0.912 51 T HN 0.669 nan 8.240 nan 0.000 0.484 52 T N 0.823 115.490 114.554 0.189 0.000 2.888 52 T HA 0.725 5.074 4.350 -0.002 0.000 0.284 52 T C -0.310 174.480 174.700 0.151 0.000 1.017 52 T CA -0.814 61.389 62.100 0.170 0.000 1.022 52 T CB 1.572 70.500 68.868 0.101 0.000 1.013 52 T HN 0.351 nan 8.240 nan 0.000 0.465 53 T N 2.724 117.383 114.554 0.175 0.000 2.881 53 T HA 0.509 4.858 4.350 -0.002 0.000 0.290 53 T C -0.592 174.228 174.700 0.200 0.000 1.000 53 T CA -0.692 61.518 62.100 0.184 0.000 0.978 53 T CB 1.041 70.043 68.868 0.224 0.000 0.997 53 T HN 0.574 nan 8.240 nan 0.000 0.443 54 L N 3.042 124.378 121.223 0.189 0.000 2.272 54 L HA 0.496 4.835 4.340 -0.002 0.000 0.289 54 L C 0.185 177.230 176.870 0.291 0.000 1.032 54 L CA -0.591 54.386 54.840 0.228 0.000 0.810 54 L CB 1.563 43.724 42.059 0.171 0.000 1.205 54 L HN 0.547 nan 8.230 nan 0.000 0.422 55 Q N 4.128 124.149 119.800 0.368 0.000 2.325 55 Q HA 0.288 4.627 4.340 -0.002 0.000 0.262 55 Q C -0.933 175.250 176.000 0.305 0.000 0.968 55 Q CA -0.501 55.535 55.803 0.389 0.000 0.877 55 Q CB 1.728 30.787 28.738 0.534 0.000 1.253 55 Q HN 0.550 nan 8.270 nan 0.000 0.448 56 Q N 3.836 123.722 119.800 0.144 0.000 2.235 56 Q HA 0.566 4.905 4.340 -0.002 0.000 0.256 56 Q C -1.436 174.379 176.000 -0.308 0.000 0.951 56 Q CA -0.585 55.116 55.803 -0.171 0.000 0.890 56 Q CB 0.811 29.485 28.738 -0.106 0.000 1.279 56 Q HN 0.596 nan 8.270 nan 0.000 0.444 57 F N -1.406 118.240 119.950 -0.506 0.000 2.685 57 F HA 0.644 5.170 4.527 -0.002 0.000 0.315 57 F C -1.287 174.320 175.800 -0.322 0.000 1.126 57 F CA -0.976 56.650 58.000 -0.624 0.000 0.950 57 F CB 1.581 39.862 39.000 -1.199 0.000 1.360 57 F HN 0.244 nan 8.300 nan 0.000 0.469 58 T N 1.242 115.807 114.554 0.018 0.000 2.812 58 T HA 0.618 4.967 4.350 -0.002 0.000 0.282 58 T C -1.187 173.609 174.700 0.161 0.000 0.990 58 T CA -0.652 61.464 62.100 0.026 0.000 0.960 58 T CB 1.337 70.209 68.868 0.006 0.000 0.948 58 T HN 0.794 nan 8.240 nan 0.000 0.438 59 S N 1.533 117.348 115.700 0.192 0.000 2.575 59 S HA 0.588 5.057 4.470 -0.002 0.000 0.278 59 S C 0.768 175.469 174.600 0.169 0.000 1.139 59 S CA 0.294 58.581 58.200 0.146 0.000 0.954 59 S CB 0.911 64.148 63.200 0.062 0.000 1.054 59 S HN 1.318 nan 8.310 nan 0.000 0.483 60 G N 2.544 111.397 108.800 0.089 0.000 2.305 60 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.287 60 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.287 60 G C 1.279 176.221 174.900 0.071 0.000 1.036 60 G CA 0.843 45.991 45.100 0.079 0.000 0.887 60 G HN 2.207 nan 8.290 nan 0.000 0.505 61 G N -2.407 106.426 108.800 0.055 0.000 2.175 61 G HA2 0.200 4.159 3.960 -0.002 0.000 0.265 61 G HA3 0.200 4.159 3.960 -0.002 0.000 0.265 61 G C 0.598 175.499 174.900 0.003 0.000 0.979 61 G CA 1.376 46.491 45.100 0.026 0.000 0.663 61 G HN 2.418 nan 8.290 nan 0.000 0.533 62 A N -0.889 121.939 122.820 0.014 0.000 2.413 62 A HA 0.859 5.178 4.320 -0.002 0.000 0.307 62 A C 0.134 177.632 177.584 -0.143 0.000 1.087 62 A CA 0.341 52.320 52.037 -0.096 0.000 0.750 62 A CB 1.256 20.129 19.000 -0.212 0.000 1.296 62 A HN 0.661 nan 8.150 nan 0.000 0.423 63 T N 1.372 115.775 114.554 -0.250 0.000 2.851 63 T HA 0.531 4.880 4.350 -0.002 0.000 0.298 63 T C 0.595 174.922 174.700 -0.622 0.000 0.977 63 T CA 0.671 62.521 62.100 -0.416 0.000 1.126 63 T CB 1.002 69.639 68.868 -0.384 0.000 0.916 63 T HN 1.035 nan 8.240 nan 0.000 0.529 64 G N 1.543 109.767 108.800 -0.960 0.000 2.685 64 G HA2 0.717 4.676 3.960 -0.002 0.000 0.298 64 G HA3 0.717 4.676 3.960 -0.002 0.000 0.298 64 G C -1.951 172.033 174.900 -1.526 0.000 1.277 64 G CA -0.712 43.778 45.100 -1.017 0.000 0.986 64 G HN 0.601 nan 8.290 nan 0.000 0.487 65 Y N -0.772 119.374 120.300 -0.257 0.000 2.534 65 Y HA 0.459 5.008 4.550 -0.002 0.000 0.345 65 Y C -0.132 176.062 175.900 0.489 0.000 1.031 65 Y CA -1.246 56.903 58.100 0.081 0.000 1.022 65 Y CB 2.258 40.834 38.460 0.194 0.000 1.292 65 Y HN 0.324 nan 8.280 nan 0.000 0.459 66 N N 1.581 120.695 118.700 0.689 0.000 2.370 66 N HA 0.531 5.270 4.740 -0.002 0.000 0.303 66 N C -1.789 173.991 175.510 0.450 0.000 1.103 66 N CA -0.688 52.748 53.050 0.643 0.000 0.848 66 N CB 2.398 41.312 38.487 0.712 0.000 1.235 66 N HN 0.583 nan 8.380 nan 0.000 0.496 67 L N 2.554 123.981 121.223 0.341 0.000 2.325 67 L HA 0.578 4.917 4.340 -0.002 0.000 0.281 67 L C -1.323 175.701 176.870 0.257 0.000 1.004 67 L CA -0.433 54.563 54.840 0.260 0.000 0.823 67 L CB 0.712 42.873 42.059 0.171 0.000 1.236 67 L HN 0.342 nan 8.230 nan 0.000 0.415 68 I N 4.944 125.655 120.570 0.236 0.000 2.433 68 I HA 0.684 4.853 4.170 -0.002 0.000 0.292 68 I C -0.063 176.215 176.117 0.269 0.000 1.001 68 I CA -0.656 60.769 61.300 0.209 0.000 1.119 68 I CB 1.335 39.487 38.000 0.254 0.000 1.289 68 I HN 0.780 nan 8.210 nan 0.000 0.438 69 A N 6.817 129.829 122.820 0.321 0.000 2.343 69 A HA 0.661 4.980 4.320 -0.002 0.000 0.308 69 A C -0.610 177.267 177.584 0.489 0.000 1.092 69 A CA -0.734 51.532 52.037 0.381 0.000 0.751 69 A CB 1.072 20.239 19.000 0.278 0.000 1.203 69 A HN 0.729 nan 8.150 nan 0.000 0.452 70 N N 1.865 120.877 118.700 0.521 0.000 2.372 70 N HA 0.207 4.946 4.740 -0.002 0.000 0.291 70 N C -1.254 174.574 175.510 0.530 0.000 1.024 70 N CA -0.206 53.135 53.050 0.485 0.000 0.873 70 N CB 1.788 40.552 38.487 0.462 0.000 1.206 70 N HN 0.857 nan 8.380 nan 0.000 0.486 71 W N 4.694 126.052 121.300 0.098 0.000 2.358 71 W HA 0.286 4.945 4.660 -0.002 0.000 0.307 71 W C -2.498 173.989 176.519 -0.052 0.000 1.203 71 W CA -1.573 55.668 57.345 -0.173 0.000 1.279 71 W CB 0.885 30.234 29.460 -0.184 0.000 1.264 71 W HN 0.324 nan 8.180 nan 0.000 0.474 72 P HA 0.155 nan 4.420 nan 0.000 0.264 72 P C 0.167 177.265 177.300 -0.337 0.000 1.183 72 P CA 1.293 64.213 63.100 -0.301 0.000 0.763 72 P CB 0.651 32.111 31.700 -0.400 0.000 0.807 73 G N 0.975 109.723 108.800 -0.085 0.000 2.498 73 G HA2 0.460 4.419 3.960 -0.002 0.000 0.651 73 G HA3 0.460 4.419 3.960 -0.002 0.000 0.651 73 G C -0.193 174.747 174.900 0.067 0.000 1.284 73 G CA 0.130 45.183 45.100 -0.078 0.000 0.950 73 G HN 1.007 nan 8.290 nan 0.000 0.511 74 G N -0.864 107.935 108.800 -0.002 0.000 2.795 74 G HA2 0.351 4.310 3.960 -0.002 0.000 0.664 74 G HA3 0.351 4.310 3.960 -0.002 0.000 0.664 74 G C -0.315 174.601 174.900 0.027 0.000 1.381 74 G CA 0.858 45.971 45.100 0.021 0.000 0.853 74 G HN 1.993 nan 8.290 nan 0.000 0.545 75 D N 1.123 121.538 120.400 0.025 0.000 2.358 75 D HA 0.341 4.980 4.640 -0.002 0.000 0.258 75 D C 0.007 176.314 176.300 0.012 0.000 1.223 75 D CA -1.493 52.513 54.000 0.009 0.000 0.886 75 D CB 1.193 41.999 40.800 0.009 0.000 1.120 75 D HN 0.123 nan 8.370 nan 0.000 0.482 76 P HA -0.094 nan 4.420 nan 0.000 0.225 76 P C 0.418 177.702 177.300 -0.027 0.000 1.148 76 P CA 0.607 63.658 63.100 -0.081 0.000 0.779 76 P CB 0.461 32.099 31.700 -0.104 0.000 0.780 77 N N 0.003 118.700 118.700 -0.005 0.000 2.398 77 N HA 0.034 4.773 4.740 -0.002 0.000 0.188 77 N C 0.310 175.836 175.510 0.028 0.000 1.122 77 N CA 0.520 53.576 53.050 0.010 0.000 0.866 77 N CB 0.354 38.844 38.487 0.004 0.000 0.970 77 N HN 0.314 nan 8.380 nan 0.000 0.462 78 K N 1.057 121.481 120.400 0.039 0.000 2.656 78 K HA 0.360 4.678 4.320 -0.002 0.000 0.241 78 K C -1.249 175.394 176.600 0.072 0.000 0.967 78 K CA -0.270 56.045 56.287 0.046 0.000 0.946 78 K CB 2.438 34.956 32.500 0.030 0.000 1.164 78 K HN -0.253 nan 8.250 nan 0.000 0.459 79 V N 3.979 123.947 119.914 0.090 0.000 2.435 79 V HA 0.370 4.489 4.120 -0.002 0.000 0.290 79 V C -0.581 175.547 176.094 0.056 0.000 1.030 79 V CA -0.958 61.413 62.300 0.120 0.000 0.881 79 V CB 1.509 33.444 31.823 0.188 0.000 0.983 79 V HN 0.519 nan 8.190 nan 0.000 0.445 80 L N 6.440 127.654 121.223 -0.016 0.000 2.296 80 L HA 0.659 4.998 4.340 -0.002 0.000 0.286 80 L C -0.345 176.433 176.870 -0.153 0.000 1.023 80 L CA 0.196 54.992 54.840 -0.073 0.000 0.812 80 L CB 1.230 43.223 42.059 -0.109 0.000 1.223 80 L HN 0.628 nan 8.230 nan 0.000 0.421 81 M N 4.279 123.809 119.600 -0.117 0.000 2.528 81 M HA 0.795 5.274 4.480 -0.002 0.000 0.321 81 M C -0.673 175.486 176.300 -0.237 0.000 1.153 81 M CA -0.667 54.539 55.300 -0.157 0.000 0.951 81 M CB 2.162 34.801 32.600 0.065 0.000 1.705 81 M HN 0.740 nan 8.290 nan 0.000 0.451 82 A N 1.307 123.948 122.820 -0.298 0.000 2.449 82 A HA 0.986 5.305 4.320 -0.002 0.000 0.302 82 A C -0.662 176.829 177.584 -0.156 0.000 1.048 82 A CA -0.498 51.407 52.037 -0.220 0.000 0.708 82 A CB 1.855 20.873 19.000 0.031 0.000 1.274 82 A HN 0.925 nan 8.150 nan 0.000 0.410 83 G N -0.884 107.848 108.800 -0.114 0.000 2.682 83 G HA2 0.918 4.877 3.960 -0.002 0.000 0.290 83 G HA3 0.918 4.877 3.960 -0.002 0.000 0.290 83 G C -1.030 173.895 174.900 0.042 0.000 1.425 83 G CA 0.078 45.102 45.100 -0.126 0.000 0.807 83 G HN 2.131 nan 8.290 nan 0.000 0.482 84 A N -0.195 122.563 122.820 -0.104 0.000 2.577 84 A HA 0.686 5.005 4.320 -0.002 0.000 0.297 84 A C -0.792 176.953 177.584 0.269 0.000 1.060 84 A CA -0.615 51.514 52.037 0.153 0.000 0.697 84 A CB 0.624 19.651 19.000 0.046 0.000 1.281 84 A HN 1.983 nan 8.150 nan 0.000 0.402 85 H N 0.495 119.820 119.070 0.425 0.000 2.683 85 H HA 0.560 5.115 4.556 -0.002 0.000 0.339 85 H C 0.280 175.859 175.328 0.418 0.000 1.081 85 H CA -0.430 55.900 56.048 0.470 0.000 1.432 85 H CB 0.852 30.876 29.762 0.437 0.000 1.462 85 H HN 0.528 nan 8.280 nan 0.000 0.557 86 L N 1.797 123.344 121.223 0.540 0.000 2.585 86 L HA 0.136 4.475 4.340 -0.002 0.000 0.226 86 L C -0.135 177.087 176.870 0.587 0.000 1.113 86 L CA 0.123 55.256 54.840 0.487 0.000 0.876 86 L CB -0.352 42.010 42.059 0.506 0.000 1.072 86 L HN 0.925 nan 8.230 nan 0.000 0.468 87 D N -0.466 120.341 120.400 0.677 0.000 2.312 87 D HA 0.284 4.923 4.640 -0.002 0.000 0.248 87 D C -0.012 176.540 176.300 0.420 0.000 1.086 87 D CA -0.024 54.297 54.000 0.535 0.000 0.948 87 D CB 1.271 42.212 40.800 0.234 0.000 1.162 87 D HN 0.185 nan 8.370 nan 0.000 0.446 88 S N -0.700 115.175 115.700 0.291 0.000 2.726 88 S HA 0.619 5.088 4.470 -0.002 0.000 0.308 88 S C 0.408 175.067 174.600 0.098 0.000 1.115 88 S CA -0.711 57.611 58.200 0.204 0.000 0.965 88 S CB 0.946 64.236 63.200 0.150 0.000 1.145 88 S HN 0.623 nan 8.310 nan 0.000 0.532 89 V N -0.095 119.809 119.914 -0.017 0.000 3.319 89 V HA 0.433 4.552 4.120 -0.002 0.000 0.303 89 V C 1.327 177.402 176.094 -0.032 0.000 1.094 89 V CA 0.075 62.307 62.300 -0.114 0.000 1.106 89 V CB 0.429 32.050 31.823 -0.337 0.000 1.099 89 V HN 1.238 nan 8.190 nan 0.000 0.476 90 S N -0.605 115.076 115.700 -0.033 0.000 2.603 90 S HA -0.063 4.405 4.470 -0.002 0.000 0.220 90 S C 1.581 176.180 174.600 -0.002 0.000 0.967 90 S CA 0.508 58.708 58.200 -0.001 0.000 0.920 90 S CB -0.659 62.542 63.200 0.003 0.000 0.773 90 S HN 1.344 nan 8.310 nan 0.000 0.529 91 S N 0.154 115.844 115.700 -0.017 0.000 2.527 91 S HA 0.513 4.982 4.470 -0.002 0.000 0.222 91 S C 0.914 175.523 174.600 0.015 0.000 0.985 91 S CA 0.169 58.369 58.200 -0.001 0.000 0.921 91 S CB -0.092 63.105 63.200 -0.005 0.000 0.772 91 S HN 0.858 nan 8.310 nan 0.000 0.529 92 G N -0.582 108.231 108.800 0.022 0.000 2.490 92 G HA2 0.571 4.530 3.960 -0.002 0.000 0.308 92 G HA3 0.571 4.530 3.960 -0.002 0.000 0.308 92 G C 0.242 175.170 174.900 0.047 0.000 1.286 92 G CA -0.221 44.900 45.100 0.035 0.000 0.825 92 G HN 0.412 nan 8.290 nan 0.000 0.479 93 A N -1.120 121.730 122.820 0.049 0.000 2.167 93 A HA 0.475 4.794 4.320 -0.002 0.000 0.214 93 A C 1.932 179.561 177.584 0.075 0.000 1.151 93 A CA 1.619 53.688 52.037 0.053 0.000 0.735 93 A CB -0.799 18.222 19.000 0.036 0.000 0.802 93 A HN 2.750 nan 8.150 nan 0.000 0.467 94 G N -0.014 108.841 108.800 0.091 0.000 2.333 94 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.296 94 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.296 94 G C 0.517 175.482 174.900 0.109 0.000 1.059 94 G CA 0.345 45.520 45.100 0.124 0.000 1.050 94 G HN 0.251 nan 8.290 nan 0.000 0.508 95 I N 0.227 120.852 120.570 0.091 0.000 2.193 95 I HA -0.070 4.099 4.170 -0.002 0.000 0.240 95 I C 2.422 178.591 176.117 0.086 0.000 1.084 95 I CA 1.883 63.227 61.300 0.074 0.000 1.365 95 I CB -0.926 37.105 38.000 0.053 0.000 1.064 95 I HN 0.426 nan 8.210 nan 0.000 0.410 96 N N 0.689 119.451 118.700 0.102 0.000 2.207 96 N HA -0.147 4.592 4.740 -0.002 0.000 0.182 96 N C 0.359 175.959 175.510 0.150 0.000 1.020 96 N CA 0.960 54.076 53.050 0.110 0.000 0.858 96 N CB 0.040 38.592 38.487 0.108 0.000 0.991 96 N HN 0.136 nan 8.380 nan 0.000 0.427 97 D N -0.302 120.218 120.400 0.199 0.000 2.477 97 D HA 0.226 4.865 4.640 -0.002 0.000 0.239 97 D C -1.142 175.279 176.300 0.202 0.000 1.102 97 D CA -0.311 53.847 54.000 0.263 0.000 0.901 97 D CB -0.348 40.709 40.800 0.429 0.000 1.026 97 D HN 0.110 nan 8.370 nan 0.000 0.515 98 N N 1.884 120.608 118.700 0.040 0.000 2.622 98 N HA 0.232 4.971 4.740 -0.002 0.000 0.304 98 N C 1.306 176.824 175.510 0.012 0.000 1.844 98 N CA -0.193 52.829 53.050 -0.047 0.000 0.886 98 N CB 0.510 38.734 38.487 -0.438 0.000 1.366 98 N HN 0.354 nan 8.380 nan 0.000 0.491 99 G N -0.477 108.363 108.800 0.066 0.000 2.450 99 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.220 99 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.220 99 G C 1.547 176.500 174.900 0.089 0.000 1.130 99 G CA 1.287 46.436 45.100 0.081 0.000 0.760 99 G HN 0.493 nan 8.290 nan 0.000 0.557 100 S N 0.755 116.505 115.700 0.084 0.000 2.353 100 S HA -0.011 4.458 4.470 -0.002 0.000 0.222 100 S C 2.500 177.153 174.600 0.089 0.000 1.035 100 S CA 1.728 59.977 58.200 0.081 0.000 1.025 100 S CB -1.068 62.177 63.200 0.075 0.000 0.902 100 S HN 0.435 nan 8.310 nan 0.000 0.440 101 G N 0.930 109.797 108.800 0.112 0.000 2.402 101 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.216 101 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.216 101 G C 1.622 176.596 174.900 0.123 0.000 1.162 101 G CA 0.901 46.085 45.100 0.140 0.000 0.777 101 G HN 0.571 nan 8.290 nan 0.000 0.539 102 S N 0.979 116.775 115.700 0.161 0.000 2.370 102 S HA -0.046 4.423 4.470 -0.002 0.000 0.226 102 S C 2.751 177.535 174.600 0.306 0.000 1.033 102 S CA 1.276 59.665 58.200 0.316 0.000 1.011 102 S CB -0.320 63.077 63.200 0.328 0.000 0.852 102 S HN 0.574 nan 8.310 nan 0.000 0.457 103 A N 1.232 124.153 122.820 0.168 0.000 1.929 103 A HA 0.257 4.576 4.320 -0.002 0.000 0.216 103 A C 2.313 179.961 177.584 0.107 0.000 1.176 103 A CA 1.465 53.588 52.037 0.143 0.000 0.628 103 A CB -0.911 18.199 19.000 0.184 0.000 0.816 103 A HN 0.496 nan 8.150 nan 0.000 0.444 104 A N -0.477 122.367 122.820 0.041 0.000 1.898 104 A HA 0.020 4.339 4.320 -0.002 0.000 0.216 104 A C 2.194 179.701 177.584 -0.127 0.000 1.181 104 A CA 1.733 53.731 52.037 -0.064 0.000 0.620 104 A CB -0.849 18.056 19.000 -0.157 0.000 0.819 104 A HN 0.359 nan 8.150 nan 0.000 0.442 105 V N -0.195 119.655 119.914 -0.105 0.000 2.427 105 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 105 V C 2.483 178.559 176.094 -0.030 0.000 1.051 105 V CA 1.834 64.055 62.300 -0.132 0.000 1.048 105 V CB -0.756 30.941 31.823 -0.211 0.000 0.666 105 V HN 0.600 nan 8.190 nan 0.000 0.456 106 L N 0.592 121.923 121.223 0.179 0.000 2.017 106 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 106 L C 2.370 179.125 176.870 -0.192 0.000 1.073 106 L CA 2.296 57.117 54.840 -0.032 0.000 0.745 106 L CB -0.756 41.097 42.059 -0.343 0.000 0.894 106 L HN 0.347 nan 8.230 nan 0.000 0.432 107 E N -0.970 119.185 120.200 -0.075 0.000 2.150 107 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 107 E C 2.002 178.560 176.600 -0.070 0.000 0.985 107 E CA 1.679 58.086 56.400 0.011 0.000 0.814 107 E CB -0.326 29.440 29.700 0.111 0.000 0.752 107 E HN 0.546 nan 8.360 nan 0.000 0.466 108 T N -0.037 114.444 114.554 -0.121 0.000 2.777 108 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 108 T C 1.789 176.372 174.700 -0.195 0.000 1.040 108 T CA 1.373 63.422 62.100 -0.084 0.000 1.141 108 T CB -0.444 68.388 68.868 -0.059 0.000 0.868 108 T HN 0.338 nan 8.240 nan 0.000 0.444 109 A N 1.313 123.797 122.820 -0.560 0.000 1.908 109 A HA -0.007 4.311 4.320 -0.002 0.000 0.218 109 A C 2.274 179.685 177.584 -0.289 0.000 1.181 109 A CA 1.241 52.794 52.037 -0.807 0.000 0.627 109 A CB -0.828 17.419 19.000 -1.255 0.000 0.818 109 A HN 0.489 nan 8.150 nan 0.000 0.445 110 L N -1.000 120.100 121.223 -0.205 0.000 2.141 110 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 110 L C 3.033 179.886 176.870 -0.028 0.000 1.094 110 L CA 0.855 55.652 54.840 -0.072 0.000 0.763 110 L CB -0.554 41.476 42.059 -0.048 0.000 0.908 110 L HN 0.438 nan 8.230 nan 0.000 0.437 111 A N -0.215 122.602 122.820 -0.004 0.000 1.972 111 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 111 A C 2.355 180.052 177.584 0.188 0.000 1.169 111 A CA 1.439 53.523 52.037 0.078 0.000 0.635 111 A CB -0.685 18.360 19.000 0.075 0.000 0.810 111 A HN 0.182 nan 8.150 nan 0.000 0.446 112 V N -0.462 119.515 119.914 0.105 0.000 2.343 112 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 112 V C 2.843 178.784 176.094 -0.254 0.000 1.051 112 V CA 2.376 64.618 62.300 -0.096 0.000 1.036 112 V CB -0.624 30.910 31.823 -0.482 0.000 0.654 112 V HN 0.677 nan 8.190 nan 0.000 0.451 113 S N -0.654 114.821 115.700 -0.375 0.000 2.371 113 S HA -0.156 4.312 4.470 -0.002 0.000 0.224 113 S C 2.173 176.811 174.600 0.063 0.000 1.029 113 S CA 1.196 59.270 58.200 -0.209 0.000 0.978 113 S CB -0.221 62.924 63.200 -0.092 0.000 0.833 113 S HN 0.528 nan 8.310 nan 0.000 0.466 114 R N 0.534 121.065 120.500 0.052 0.000 2.096 114 R HA 0.007 4.346 4.340 -0.002 0.000 0.235 114 R C 2.411 178.774 176.300 0.104 0.000 1.127 114 R CA 1.281 57.425 56.100 0.074 0.000 0.968 114 R CB -0.478 29.850 30.300 0.047 0.000 0.861 114 R HN 0.493 nan 8.270 nan 0.000 0.440 115 A N 0.119 123.026 122.820 0.146 0.000 2.119 115 A HA 0.129 4.447 4.320 -0.002 0.000 0.216 115 A C 1.381 179.103 177.584 0.230 0.000 1.152 115 A CA 0.836 52.989 52.037 0.193 0.000 0.708 115 A CB -0.171 19.015 19.000 0.311 0.000 0.805 115 A HN 0.449 nan 8.150 nan 0.000 0.460 116 G N -1.659 107.287 108.800 0.244 0.000 2.273 116 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.280 116 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.280 116 G C -0.066 175.038 174.900 0.341 0.000 1.047 116 G CA 0.335 45.603 45.100 0.279 0.000 0.869 116 G HN 0.840 nan 8.290 nan 0.000 0.502 117 Y N 0.383 120.797 120.300 0.191 0.000 2.442 117 Y HA 0.484 5.032 4.550 -0.002 0.000 0.330 117 Y C 0.494 176.509 175.900 0.192 0.000 1.129 117 Y CA -0.720 57.452 58.100 0.121 0.000 1.365 117 Y CB 0.979 39.385 38.460 -0.090 0.000 1.233 117 Y HN 0.368 nan 8.280 nan 0.000 0.529 118 Q N 9.416 129.109 119.800 -0.178 0.000 2.523 118 Q HA 0.395 4.734 4.340 -0.002 0.000 0.251 118 Q C -2.698 172.957 176.000 -0.575 0.000 1.033 118 Q CA -2.253 53.399 55.803 -0.251 0.000 0.746 118 Q CB 0.860 29.558 28.738 -0.066 0.000 1.189 118 Q HN 0.479 nan 8.270 nan 0.000 0.508 119 P HA 0.090 nan 4.420 nan 0.000 0.274 119 P C -0.392 176.748 177.300 -0.266 0.000 1.237 119 P CA -0.137 62.528 63.100 -0.725 0.000 0.793 119 P CB 1.304 32.583 31.700 -0.702 0.000 0.977 120 D N 0.465 120.778 120.400 -0.145 0.000 2.103 120 D HA -0.039 4.599 4.640 -0.002 0.000 0.199 120 D C 0.543 176.814 176.300 -0.048 0.000 0.978 120 D CA 1.426 55.387 54.000 -0.066 0.000 0.829 120 D CB 0.149 40.934 40.800 -0.025 0.000 0.981 120 D HN 0.428 nan 8.370 nan 0.000 0.464 121 K N 0.448 120.818 120.400 -0.050 0.000 2.118 121 K HA 0.171 4.490 4.320 -0.002 0.000 0.264 121 K C -0.055 176.544 176.600 -0.002 0.000 1.000 121 K CA -0.540 55.739 56.287 -0.013 0.000 0.929 121 K CB 1.086 33.575 32.500 -0.018 0.000 1.021 121 K HN 0.053 nan 8.250 nan 0.000 0.463 122 H N 1.974 121.021 119.070 -0.039 0.000 2.803 122 H HA 0.153 4.708 4.556 -0.002 0.000 0.330 122 H C -0.808 174.506 175.328 -0.023 0.000 1.057 122 H CA 0.025 56.062 56.048 -0.018 0.000 1.458 122 H CB 0.343 30.107 29.762 0.002 0.000 1.470 122 H HN 0.302 nan 8.280 nan 0.000 0.560 123 L N 6.251 127.149 121.223 -0.543 0.000 2.307 123 L HA 0.481 4.820 4.340 -0.002 0.000 0.282 123 L C 0.173 176.722 176.870 -0.535 0.000 1.051 123 L CA -0.574 53.990 54.840 -0.461 0.000 0.804 123 L CB 1.198 43.092 42.059 -0.276 0.000 1.197 123 L HN 0.632 nan 8.230 nan 0.000 0.431 124 R N 2.740 122.948 120.500 -0.486 0.000 2.574 124 R HA 0.594 4.933 4.340 -0.002 0.000 0.288 124 R C -1.815 174.186 176.300 -0.498 0.000 1.004 124 R CA -0.497 55.462 56.100 -0.234 0.000 0.895 124 R CB 1.558 31.877 30.300 0.032 0.000 1.191 124 R HN 0.332 nan 8.270 nan 0.000 0.444 125 F N 1.755 121.676 119.950 -0.049 0.000 2.538 125 F HA 0.806 5.333 4.527 -0.001 0.000 0.325 125 F C 0.073 175.616 175.800 -0.429 0.000 1.066 125 F CA -0.599 57.224 58.000 -0.294 0.000 0.946 125 F CB 2.516 41.317 39.000 -0.332 0.000 1.199 125 F HN 0.631 nan 8.300 nan 0.000 0.473 126 A N 1.682 124.094 122.820 -0.680 0.000 2.515 126 A HA 0.689 5.008 4.320 -0.002 0.000 0.298 126 A C -2.125 174.726 177.584 -1.222 0.000 1.059 126 A CA -0.620 50.912 52.037 -0.841 0.000 0.698 126 A CB 1.385 19.594 19.000 -1.318 0.000 1.289 126 A HN 0.750 nan 8.150 nan 0.000 0.404 127 W N 1.814 122.782 121.300 -0.553 0.000 2.475 127 W HA 0.421 5.080 4.660 -0.002 0.000 0.320 127 W C -1.429 174.992 176.519 -0.163 0.000 1.022 127 W CA -0.634 56.531 57.345 -0.300 0.000 1.240 127 W CB 1.515 30.921 29.460 -0.090 0.000 1.328 127 W HN 0.754 nan 8.180 nan 0.000 0.439 128 W N 2.015 123.564 121.300 0.416 0.000 2.376 128 W HA 0.535 5.194 4.660 -0.001 0.000 0.322 128 W C 0.783 177.585 176.519 0.472 0.000 1.160 128 W CA -0.486 57.096 57.345 0.395 0.000 1.218 128 W CB 1.032 30.666 29.460 0.290 0.000 1.205 128 W HN 0.340 nan 8.180 nan 0.000 0.559 129 G N 0.597 109.833 108.800 0.725 0.000 2.462 129 G HA2 0.484 4.443 3.960 -0.002 0.000 0.319 129 G HA3 0.484 4.443 3.960 -0.002 0.000 0.319 129 G C 0.403 175.478 174.900 0.292 0.000 1.171 129 G CA -0.327 45.031 45.100 0.430 0.000 0.920 129 G HN 1.317 nan 8.290 nan 0.000 0.499 130 A N -0.593 122.253 122.820 0.044 0.000 2.799 130 A HA -0.181 4.138 4.320 -0.002 0.000 0.287 130 A C 1.619 179.157 177.584 -0.076 0.000 1.484 130 A CA 1.523 53.504 52.037 -0.092 0.000 0.813 130 A CB -1.530 17.317 19.000 -0.256 0.000 1.009 130 A HN 0.796 nan 8.150 nan 0.000 0.545 131 E N 0.097 120.290 120.200 -0.011 0.000 2.150 131 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 131 E C 1.400 177.897 176.600 -0.172 0.000 0.985 131 E CA 1.368 57.690 56.400 -0.130 0.000 0.814 131 E CB -0.064 29.464 29.700 -0.286 0.000 0.752 131 E HN 0.780 nan 8.360 nan 0.000 0.466 132 E N 0.141 120.265 120.200 -0.127 0.000 2.478 132 E HA -0.090 4.259 4.350 -0.002 0.000 0.198 132 E C 1.438 177.990 176.600 -0.081 0.000 1.046 132 E CA 0.226 56.569 56.400 -0.096 0.000 0.870 132 E CB 0.109 29.766 29.700 -0.072 0.000 0.818 132 E HN 0.216 nan 8.360 nan 0.000 0.527 133 L N -0.569 120.594 121.223 -0.099 0.000 2.607 133 L HA 0.216 4.555 4.340 -0.002 0.000 0.228 133 L C 1.055 177.867 176.870 -0.096 0.000 1.123 133 L CA 0.538 55.321 54.840 -0.095 0.000 0.890 133 L CB 0.539 42.515 42.059 -0.138 0.000 1.103 133 L HN 0.139 nan 8.230 nan 0.000 0.468 134 G N -0.446 108.292 108.800 -0.104 0.000 2.338 134 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.115 134 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.115 134 G C 0.397 175.213 174.900 -0.139 0.000 1.053 134 G CA -0.334 44.703 45.100 -0.105 0.000 0.733 134 G HN 0.115 nan 8.290 nan 0.000 0.482 135 L N -1.386 119.745 121.223 -0.154 0.000 3.865 135 L HA -0.252 4.087 4.340 -0.002 0.000 0.408 135 L C 1.958 178.687 176.870 -0.236 0.000 1.209 135 L CA 0.462 55.188 54.840 -0.190 0.000 0.940 135 L CB -1.928 40.012 42.059 -0.198 0.000 1.971 135 L HN 0.387 nan 8.230 nan 0.000 0.899 136 I N 0.445 120.874 120.570 -0.235 0.000 2.226 136 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 136 I C 2.601 178.419 176.117 -0.498 0.000 1.100 136 I CA 2.255 63.361 61.300 -0.323 0.000 1.374 136 I CB -1.268 36.546 38.000 -0.310 0.000 1.057 136 I HN 0.506 nan 8.210 nan 0.000 0.413 137 G N 0.811 109.338 108.800 -0.455 0.000 2.402 137 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.216 137 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.216 137 G C 1.785 176.556 174.900 -0.214 0.000 1.162 137 G CA 1.162 46.022 45.100 -0.400 0.000 0.777 137 G HN 0.530 nan 8.290 nan 0.000 0.539 138 S N 0.406 115.817 115.700 -0.481 0.000 2.406 138 S HA 0.051 4.520 4.470 -0.002 0.000 0.228 138 S C 2.057 176.296 174.600 -0.601 0.000 1.020 138 S CA 1.197 58.802 58.200 -0.991 0.000 0.965 138 S CB -0.142 62.275 63.200 -1.304 0.000 0.798 138 S HN 0.378 nan 8.310 nan 0.000 0.488 139 K N 0.377 120.520 120.400 -0.428 0.000 2.057 139 K HA 0.002 4.321 4.320 -0.002 0.000 0.207 139 K C 1.825 178.261 176.600 -0.273 0.000 1.049 139 K CA 1.486 57.565 56.287 -0.347 0.000 0.931 139 K CB -0.390 31.949 32.500 -0.268 0.000 0.714 139 K HN 0.405 nan 8.250 nan 0.000 0.440 140 F N 0.590 120.327 119.950 -0.354 0.000 2.095 140 F HA -0.294 4.232 4.527 -0.002 0.000 0.298 140 F C 2.249 177.966 175.800 -0.139 0.000 1.104 140 F CA 1.493 59.337 58.000 -0.261 0.000 1.232 140 F CB -0.402 38.370 39.000 -0.381 0.000 0.987 140 F HN 0.054 nan 8.300 nan 0.000 0.475 141 Y N 0.191 120.452 120.300 -0.065 0.000 2.145 141 Y HA -0.218 4.331 4.550 -0.002 0.000 0.286 141 Y C 2.235 177.989 175.900 -0.243 0.000 1.145 141 Y CA 2.159 60.242 58.100 -0.028 0.000 1.148 141 Y CB -0.735 37.823 38.460 0.164 0.000 0.981 141 Y HN -0.075 nan 8.280 nan 0.000 0.507 142 V N 0.841 120.527 119.914 -0.380 0.000 2.427 142 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 142 V C 1.884 177.726 176.094 -0.420 0.000 1.051 142 V CA 1.976 63.976 62.300 -0.500 0.000 1.048 142 V CB -0.703 30.724 31.823 -0.660 0.000 0.666 142 V HN 0.445 nan 8.190 nan 0.000 0.456 143 N N 0.745 119.203 118.700 -0.403 0.000 2.381 143 N HA -0.089 4.650 4.740 -0.002 0.000 0.182 143 N C 1.394 176.673 175.510 -0.384 0.000 1.025 143 N CA 0.908 53.743 53.050 -0.358 0.000 0.888 143 N CB -0.329 37.950 38.487 -0.347 0.000 0.965 143 N HN 0.501 nan 8.380 nan 0.000 0.438 144 N N 0.062 118.474 118.700 -0.480 0.000 2.236 144 N HA 0.113 4.852 4.740 -0.002 0.000 0.196 144 N C -0.243 175.064 175.510 -0.338 0.000 1.114 144 N CA -0.031 52.761 53.050 -0.431 0.000 0.859 144 N CB 1.087 39.227 38.487 -0.578 0.000 0.982 144 N HN 0.193 nan 8.380 nan 0.000 0.493 145 L N 2.720 123.719 121.223 -0.372 0.000 2.290 145 L HA 0.312 4.651 4.340 -0.002 0.000 0.284 145 L C -2.018 174.740 176.870 -0.188 0.000 1.078 145 L CA -1.448 53.214 54.840 -0.296 0.000 0.815 145 L CB 0.880 42.745 42.059 -0.324 0.000 1.162 145 L HN -0.247 nan 8.230 nan 0.000 0.435 146 P HA 0.017 nan 4.420 nan 0.000 0.269 146 P C 0.591 177.845 177.300 -0.076 0.000 1.215 146 P CA -0.245 62.800 63.100 -0.091 0.000 0.780 146 P CB 0.709 32.371 31.700 -0.064 0.000 0.898 147 S N 1.219 116.881 115.700 -0.063 0.000 2.399 147 S HA -0.204 4.265 4.470 -0.002 0.000 0.231 147 S C 1.853 176.436 174.600 -0.028 0.000 1.022 147 S CA 1.078 59.249 58.200 -0.048 0.000 0.983 147 S CB -1.284 61.891 63.200 -0.043 0.000 0.803 147 S HN 0.481 nan 8.310 nan 0.000 0.480 148 A N 2.275 125.080 122.820 -0.026 0.000 1.933 148 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 148 A C 1.956 179.537 177.584 -0.004 0.000 1.175 148 A CA 1.708 53.737 52.037 -0.013 0.000 0.628 148 A CB -0.763 18.228 19.000 -0.015 0.000 0.814 148 A HN 0.504 nan 8.150 nan 0.000 0.444 149 D N -1.103 119.291 120.400 -0.010 0.000 2.194 149 D HA -0.077 4.562 4.640 -0.002 0.000 0.204 149 D C 2.046 178.365 176.300 0.033 0.000 0.964 149 D CA 0.878 54.884 54.000 0.010 0.000 0.846 149 D CB -0.294 40.505 40.800 -0.003 0.000 0.962 149 D HN 0.528 nan 8.370 nan 0.000 0.490 150 R N 0.977 121.483 120.500 0.010 0.000 2.096 150 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 150 R C 1.958 178.293 176.300 0.057 0.000 1.127 150 R CA 1.591 57.713 56.100 0.036 0.000 0.968 150 R CB -0.006 30.288 30.300 -0.010 0.000 0.861 150 R HN 0.145 nan 8.270 nan 0.000 0.440 151 S N -0.184 115.536 115.700 0.034 0.000 2.515 151 S HA -0.016 4.453 4.470 -0.002 0.000 0.231 151 S C 1.358 175.987 174.600 0.047 0.000 0.987 151 S CA 0.601 58.823 58.200 0.037 0.000 0.936 151 S CB 0.085 63.297 63.200 0.019 0.000 0.766 151 S HN 0.339 nan 8.310 nan 0.000 0.528 152 K N 0.532 120.965 120.400 0.055 0.000 2.426 152 K HA 0.285 4.604 4.320 -0.002 0.000 0.193 152 K C -0.136 176.516 176.600 0.087 0.000 1.028 152 K CA 0.005 56.328 56.287 0.060 0.000 1.047 152 K CB -0.088 32.444 32.500 0.054 0.000 0.821 152 K HN 0.406 nan 8.250 nan 0.000 0.513 153 L N 1.122 122.413 121.223 0.113 0.000 2.369 153 L HA 0.083 4.422 4.340 -0.002 0.000 0.279 153 L C 1.184 178.118 176.870 0.106 0.000 1.108 153 L CA -0.438 54.486 54.840 0.140 0.000 0.852 153 L CB 1.082 43.269 42.059 0.213 0.000 1.169 153 L HN 0.119 nan 8.230 nan 0.000 0.452 154 A N 3.259 126.127 122.820 0.079 0.000 2.072 154 A HA 0.449 4.768 4.320 -0.002 0.000 0.216 154 A C 0.955 178.570 177.584 0.051 0.000 1.156 154 A CA 0.887 52.957 52.037 0.055 0.000 0.701 154 A CB 0.052 19.071 19.000 0.032 0.000 0.816 154 A HN 0.805 nan 8.150 nan 0.000 0.458 155 G N -2.629 106.204 108.800 0.055 0.000 2.387 155 G HA2 0.419 4.378 3.960 -0.002 0.000 0.294 155 G HA3 0.419 4.378 3.960 -0.002 0.000 0.294 155 G C -1.919 172.999 174.900 0.030 0.000 1.509 155 G CA -0.388 44.738 45.100 0.044 0.000 0.806 155 G HN 0.538 nan 8.290 nan 0.000 0.546 156 Y N 0.876 121.097 120.300 -0.132 0.000 2.346 156 Y HA 0.739 5.288 4.550 -0.002 0.000 0.332 156 Y C -1.113 174.674 175.900 -0.189 0.000 0.985 156 Y CA -1.239 56.691 58.100 -0.284 0.000 1.112 156 Y CB 1.491 39.545 38.460 -0.676 0.000 1.170 156 Y HN 0.518 nan 8.280 nan 0.000 0.447 157 L N 5.930 126.600 121.223 -0.922 0.000 2.307 157 L HA 0.486 4.825 4.340 -0.002 0.000 0.284 157 L C -0.697 175.438 176.870 -1.226 0.000 1.023 157 L CA -0.826 53.549 54.840 -0.775 0.000 0.810 157 L CB 1.662 43.554 42.059 -0.278 0.000 1.231 157 L HN 0.648 nan 8.230 nan 0.000 0.423 158 N N 2.051 120.053 118.700 -1.165 0.000 2.321 158 N HA 0.606 5.345 4.740 -0.002 0.000 0.299 158 N C -1.614 173.270 175.510 -1.042 0.000 1.048 158 N CA -0.308 52.278 53.050 -0.773 0.000 0.836 158 N CB 1.176 39.538 38.487 -0.209 0.000 1.269 158 N HN 0.250 nan 8.380 nan 0.000 0.486 159 F N 1.328 121.236 119.950 -0.071 0.000 2.577 159 F HA 0.311 4.837 4.527 -0.001 0.000 0.344 159 F C -0.438 175.411 175.800 0.082 0.000 1.145 159 F CA -0.861 57.115 58.000 -0.041 0.000 0.996 159 F CB 1.539 40.508 39.000 -0.053 0.000 1.248 159 F HN 0.283 nan 8.300 nan 0.000 0.447 160 D N 5.516 126.062 120.400 0.243 0.000 2.386 160 D HA 0.486 5.125 4.640 -0.002 0.000 0.247 160 D C -0.501 176.002 176.300 0.340 0.000 1.336 160 D CA -0.225 53.953 54.000 0.296 0.000 0.976 160 D CB 0.859 41.871 40.800 0.352 0.000 1.257 160 D HN 0.590 nan 8.370 nan 0.000 0.570 161 M N 3.785 123.554 119.600 0.282 0.000 4.014 161 M HA -0.189 4.290 4.480 -0.002 0.000 0.157 161 M C 0.039 176.433 176.300 0.158 0.000 1.527 161 M CA 0.412 55.857 55.300 0.241 0.000 1.087 161 M CB -0.904 31.894 32.600 0.330 0.000 1.343 161 M HN 0.588 nan 8.290 nan 0.000 0.231 162 I N -2.057 118.569 120.570 0.094 0.000 4.102 162 I HA 0.544 4.713 4.170 -0.002 0.000 0.325 162 I C 0.935 177.040 176.117 -0.021 0.000 1.471 162 I CA 0.284 61.604 61.300 0.033 0.000 1.133 162 I CB 1.125 39.189 38.000 0.106 0.000 1.184 162 I HN 0.596 nan 8.210 nan 0.000 0.451 163 G N 0.785 109.574 108.800 -0.019 0.000 4.379 163 G HA2 0.284 4.243 3.960 -0.002 0.000 0.290 163 G HA3 0.284 4.243 3.960 -0.002 0.000 0.290 163 G C -0.043 174.831 174.900 -0.044 0.000 1.065 163 G CA -0.128 44.956 45.100 -0.026 0.000 0.833 163 G HN 0.219 nan 8.290 nan 0.000 0.512 164 S N 2.282 117.925 115.700 -0.095 0.000 2.558 164 S HA 0.107 4.576 4.470 -0.002 0.000 0.288 164 S C -0.740 173.835 174.600 -0.041 0.000 1.318 164 S CA -0.447 57.713 58.200 -0.066 0.000 1.056 164 S CB 1.729 64.860 63.200 -0.115 0.000 0.853 164 S HN 0.281 nan 8.310 nan 0.000 0.505 165 P HA -0.104 nan 4.420 nan 0.000 0.220 165 P C 0.237 177.543 177.300 0.010 0.000 1.148 165 P CA 1.188 64.294 63.100 0.010 0.000 0.803 165 P CB 0.030 31.744 31.700 0.024 0.000 0.782 166 N N -0.007 118.706 118.700 0.022 0.000 2.844 166 N HA 0.215 4.954 4.740 -0.002 0.000 0.268 166 N C -2.748 172.818 175.510 0.094 0.000 1.574 166 N CA -2.669 50.401 53.050 0.032 0.000 0.838 166 N CB 0.521 39.005 38.487 -0.005 0.000 1.177 166 N HN 0.015 nan 8.380 nan 0.000 0.495 167 P HA 0.302 nan 4.420 nan 0.000 0.274 167 P C 0.097 177.210 177.300 -0.313 0.000 1.231 167 P CA -0.015 62.974 63.100 -0.185 0.000 0.790 167 P CB 1.550 32.971 31.700 -0.464 0.000 0.951 168 G N 0.502 108.867 108.800 -0.725 0.000 2.568 168 G HA2 0.580 4.539 3.960 -0.002 0.000 0.313 168 G HA3 0.580 4.539 3.960 -0.002 0.000 0.313 168 G C -1.885 171.699 174.900 -2.194 0.000 1.227 168 G CA -0.610 43.482 45.100 -1.681 0.000 0.979 168 G HN 0.383 nan 8.290 nan 0.000 0.486 169 Y N 0.113 118.967 120.300 -2.410 0.000 2.555 169 Y HA 0.478 5.027 4.550 -0.002 0.000 0.326 169 Y C -0.784 174.442 175.900 -1.123 0.000 0.984 169 Y CA -0.571 56.705 58.100 -1.374 0.000 1.298 169 Y CB 1.166 38.928 38.460 -1.163 0.000 1.094 169 Y HN 0.269 nan 8.280 nan 0.000 0.500 170 F N 1.806 121.536 119.950 -0.367 0.000 2.443 170 F HA 0.681 5.207 4.527 -0.002 0.000 0.335 170 F C -0.212 175.551 175.800 -0.061 0.000 1.104 170 F CA -1.328 56.597 58.000 -0.124 0.000 1.013 170 F CB 1.399 40.370 39.000 -0.049 0.000 1.136 170 F HN -0.018 nan 8.300 nan 0.000 0.470 171 V N 3.295 123.315 119.914 0.177 0.000 2.555 171 V HA 0.315 4.434 4.120 -0.002 0.000 0.302 171 V C -0.576 175.676 176.094 0.264 0.000 1.038 171 V CA -1.118 61.252 62.300 0.117 0.000 0.887 171 V CB 1.273 33.164 31.823 0.113 0.000 0.991 171 V HN 0.414 nan 8.190 nan 0.000 0.434 172 Y N 1.903 122.182 120.300 -0.035 0.000 2.578 172 Y HA 0.167 4.716 4.550 -0.002 0.000 0.339 172 Y C 0.847 176.777 175.900 0.050 0.000 1.231 172 Y CA -0.613 57.470 58.100 -0.028 0.000 1.461 172 Y CB 0.195 38.592 38.460 -0.104 0.000 1.323 172 Y HN 0.716 nan 8.280 nan 0.000 0.590 173 D N 1.465 121.984 120.400 0.198 0.000 3.088 173 D HA 0.158 4.797 4.640 -0.002 0.000 0.310 173 D C -0.336 176.046 176.300 0.137 0.000 1.351 173 D CA -0.033 54.058 54.000 0.152 0.000 0.921 173 D CB -0.073 40.794 40.800 0.112 0.000 1.045 173 D HN 0.446 nan 8.370 nan 0.000 0.504 174 D N -0.474 120.030 120.400 0.173 0.000 3.016 174 D HA 0.040 4.679 4.640 -0.002 0.000 0.237 174 D C -0.131 176.248 176.300 0.133 0.000 1.275 174 D CA -0.264 53.831 54.000 0.157 0.000 1.231 174 D CB -0.389 40.541 40.800 0.217 0.000 0.924 174 D HN 0.282 nan 8.370 nan 0.000 0.200 175 D N 1.499 121.978 120.400 0.133 0.000 2.488 175 D HA -0.016 4.623 4.640 -0.002 0.000 0.238 175 D C -1.443 174.916 176.300 0.099 0.000 1.138 175 D CA -0.918 53.143 54.000 0.102 0.000 0.873 175 D CB 1.491 42.346 40.800 0.090 0.000 1.183 175 D HN -0.079 nan 8.370 nan 0.000 0.458 176 P HA -0.117 nan 4.420 nan 0.000 0.222 176 P C 1.304 178.648 177.300 0.073 0.000 1.153 176 P CA 0.443 63.592 63.100 0.081 0.000 0.798 176 P CB 0.286 32.027 31.700 0.067 0.000 0.796 177 V N 0.554 120.501 119.914 0.055 0.000 2.323 177 V HA -0.185 3.934 4.120 -0.002 0.000 0.244 177 V C 2.746 178.851 176.094 0.018 0.000 1.041 177 V CA 1.423 63.744 62.300 0.036 0.000 1.025 177 V CB -0.919 30.918 31.823 0.022 0.000 0.656 177 V HN -0.028 nan 8.190 nan 0.000 0.451 178 I N 0.118 120.698 120.570 0.015 0.000 2.226 178 I HA -0.255 3.913 4.170 -0.002 0.000 0.245 178 I C 2.606 178.751 176.117 0.046 0.000 1.100 178 I CA 1.944 63.221 61.300 -0.039 0.000 1.374 178 I CB -0.335 37.664 38.000 -0.001 0.000 1.057 178 I HN 0.432 nan 8.210 nan 0.000 0.413 179 E N 1.629 121.922 120.200 0.154 0.000 2.051 179 E HA -0.315 4.034 4.350 -0.002 0.000 0.192 179 E C 2.232 178.966 176.600 0.224 0.000 0.991 179 E CA 1.572 58.119 56.400 0.246 0.000 0.799 179 E CB -0.023 29.795 29.700 0.197 0.000 0.748 179 E HN 0.308 nan 8.360 nan 0.000 0.449 180 K N -0.313 120.173 120.400 0.143 0.000 2.097 180 K HA -0.130 4.188 4.320 -0.002 0.000 0.206 180 K C 2.057 178.741 176.600 0.140 0.000 1.049 180 K CA 1.862 58.229 56.287 0.133 0.000 0.933 180 K CB -0.101 32.455 32.500 0.092 0.000 0.717 180 K HN 0.107 nan 8.250 nan 0.000 0.442 181 T N 0.641 115.237 114.554 0.071 0.000 2.720 181 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 181 T C 1.452 176.235 174.700 0.138 0.000 1.037 181 T CA 1.565 63.687 62.100 0.037 0.000 1.144 181 T CB -0.310 68.468 68.868 -0.151 0.000 0.864 181 T HN 0.133 nan 8.240 nan 0.000 0.444 182 F N 1.416 121.498 119.950 0.220 0.000 2.113 182 F HA 0.091 4.617 4.527 -0.002 0.000 0.297 182 F C 2.362 178.392 175.800 0.384 0.000 1.103 182 F CA 0.727 58.907 58.000 0.299 0.000 1.248 182 F CB -0.466 38.702 39.000 0.279 0.000 0.999 182 F HN 0.041 nan 8.300 nan 0.000 0.475 183 K N 0.233 120.923 120.400 0.483 0.000 2.063 183 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 183 K C 1.746 178.516 176.600 0.284 0.000 1.048 183 K CA 1.794 58.301 56.287 0.367 0.000 0.928 183 K CB -0.480 32.166 32.500 0.243 0.000 0.713 183 K HN 0.384 nan 8.250 nan 0.000 0.442 184 N N -0.352 118.478 118.700 0.217 0.000 2.166 184 N HA -0.198 4.541 4.740 -0.002 0.000 0.186 184 N C 1.746 177.279 175.510 0.038 0.000 1.019 184 N CA 0.801 53.924 53.050 0.122 0.000 0.856 184 N CB -0.118 38.440 38.487 0.118 0.000 0.993 184 N HN 0.190 nan 8.380 nan 0.000 0.426 185 Y N 0.852 121.105 120.300 -0.079 0.000 2.145 185 Y HA -0.168 4.381 4.550 -0.002 0.000 0.286 185 Y C 1.668 177.385 175.900 -0.306 0.000 1.145 185 Y CA 1.482 59.367 58.100 -0.359 0.000 1.148 185 Y CB -0.402 37.757 38.460 -0.501 0.000 0.981 185 Y HN -0.049 nan 8.280 nan 0.000 0.507 186 F N -0.131 119.801 119.950 -0.029 0.000 2.234 186 F HA -0.099 4.427 4.527 -0.002 0.000 0.299 186 F C 2.565 178.268 175.800 -0.162 0.000 1.087 186 F CA 1.136 59.066 58.000 -0.117 0.000 1.340 186 F CB -1.026 37.978 39.000 0.007 0.000 1.031 186 F HN 0.147 nan 8.300 nan 0.000 0.500 187 A N 0.233 123.082 122.820 0.048 0.000 1.940 187 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 187 A C 2.554 180.080 177.584 -0.097 0.000 1.176 187 A CA 1.778 53.813 52.037 -0.003 0.000 0.631 187 A CB -1.581 17.429 19.000 0.017 0.000 0.814 187 A HN 0.397 nan 8.150 nan 0.000 0.446 188 G N -0.667 108.011 108.800 -0.205 0.000 2.471 188 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.219 188 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.219 188 G C 1.312 176.048 174.900 -0.272 0.000 1.125 188 G CA 0.879 45.827 45.100 -0.252 0.000 0.775 188 G HN 0.464 nan 8.290 nan 0.000 0.548 189 L N -0.656 120.379 121.223 -0.314 0.000 2.585 189 L HA 0.224 4.562 4.340 -0.002 0.000 0.226 189 L C 1.107 177.901 176.870 -0.126 0.000 1.113 189 L CA 0.017 54.709 54.840 -0.245 0.000 0.876 189 L CB -0.092 41.791 42.059 -0.293 0.000 1.072 189 L HN 0.186 nan 8.230 nan 0.000 0.468 190 N N 0.360 119.006 118.700 -0.090 0.000 2.754 190 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 190 N C -0.925 174.576 175.510 -0.015 0.000 1.093 190 N CA 0.298 53.323 53.050 -0.042 0.000 0.699 190 N CB -1.098 37.363 38.487 -0.043 0.000 1.016 190 N HN 0.024 nan 8.380 nan 0.000 0.552 191 V N 1.629 121.548 119.914 0.010 0.000 2.384 191 V HA 0.529 4.648 4.120 -0.002 0.000 0.287 191 V C -1.730 174.415 176.094 0.085 0.000 1.020 191 V CA -1.209 61.106 62.300 0.024 0.000 0.850 191 V CB 1.739 33.526 31.823 -0.059 0.000 0.987 191 V HN 0.116 nan 8.190 nan 0.000 0.436 192 P HA 0.379 nan 4.420 nan 0.000 0.274 192 P C -0.429 177.025 177.300 0.257 0.000 1.237 192 P CA -0.095 63.082 63.100 0.128 0.000 0.793 192 P CB 0.934 32.633 31.700 -0.001 0.000 0.977 193 T N -2.301 112.348 114.554 0.158 0.000 2.916 193 T HA 0.626 4.975 4.350 -0.002 0.000 0.292 193 T C -0.568 174.244 174.700 0.186 0.000 1.055 193 T CA -0.787 61.394 62.100 0.135 0.000 1.009 193 T CB 1.969 70.811 68.868 -0.043 0.000 1.118 193 T HN 0.370 nan 8.240 nan 0.000 0.497 194 E N 0.358 120.681 120.200 0.205 0.000 2.359 194 E HA 0.512 4.861 4.350 -0.002 0.000 0.266 194 E C -0.527 176.260 176.600 0.311 0.000 0.920 194 E CA -1.033 55.525 56.400 0.264 0.000 0.788 194 E CB 2.528 32.469 29.700 0.402 0.000 1.279 194 E HN 0.567 nan 8.360 nan 0.000 0.438 195 I N 1.794 122.532 120.570 0.281 0.000 2.634 195 I HA -0.017 4.152 4.170 -0.002 0.000 0.284 195 I C 0.718 176.999 176.117 0.273 0.000 1.124 195 I CA 0.074 61.517 61.300 0.240 0.000 1.417 195 I CB 0.476 38.572 38.000 0.160 0.000 1.396 195 I HN 0.333 nan 8.210 nan 0.000 0.571 196 E N 4.836 125.150 120.200 0.191 0.000 2.299 196 E HA 0.029 4.378 4.350 -0.002 0.000 0.272 196 E C 0.449 176.990 176.600 -0.099 0.000 1.043 196 E CA 0.187 56.608 56.400 0.034 0.000 0.895 196 E CB 0.912 30.594 29.700 -0.031 0.000 1.011 196 E HN 0.774 nan 8.360 nan 0.000 0.432 197 T N 0.212 114.666 114.554 -0.168 0.000 3.028 197 T HA 0.035 4.384 4.350 -0.002 0.000 0.250 197 T C 1.446 176.036 174.700 -0.184 0.000 0.979 197 T CA 0.238 62.271 62.100 -0.111 0.000 1.004 197 T CB -0.139 68.741 68.868 0.020 0.000 1.120 197 T HN 0.441 nan 8.240 nan 0.000 0.482 198 E N 1.759 121.751 120.200 -0.348 0.000 2.070 198 E HA -0.083 4.266 4.350 -0.002 0.000 0.197 198 E C 2.253 178.533 176.600 -0.532 0.000 1.004 198 E CA 1.775 57.788 56.400 -0.645 0.000 0.805 198 E CB -0.786 28.338 29.700 -0.959 0.000 0.744 198 E HN 0.599 nan 8.360 nan 0.000 0.451 199 G N -0.061 108.364 108.800 -0.626 0.000 2.408 199 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.215 199 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.215 199 G C 0.777 175.466 174.900 -0.351 0.000 1.156 199 G CA 1.369 46.126 45.100 -0.573 0.000 0.793 199 G HN 0.723 nan 8.290 nan 0.000 0.535 200 D N -1.409 118.795 120.400 -0.327 0.000 3.639 200 D HA -0.093 4.546 4.640 -0.002 0.000 0.162 200 D C 1.593 177.796 176.300 -0.162 0.000 1.054 200 D CA 1.487 55.365 54.000 -0.202 0.000 1.085 200 D CB -1.570 nan 40.800 nan 0.000 0.547 200 D HN 1.210 nan 8.370 nan 0.000 0.595 201 G N -0.908 107.803 108.800 -0.147 0.000 3.562 201 G HA2 0.582 4.541 3.960 -0.002 0.000 0.279 201 G HA3 0.582 4.541 3.960 -0.002 0.000 0.279 201 G C 0.842 175.634 174.900 -0.180 0.000 1.314 201 G CA 1.773 46.749 45.100 -0.207 0.000 1.189 201 G HN 1.630 nan 8.290 nan 0.000 0.562 202 R N -0.244 120.181 120.500 -0.125 0.000 3.130 202 R HA 0.712 5.051 4.340 -0.002 0.000 0.348 202 R C 0.174 176.452 176.300 -0.037 0.000 1.241 202 R CA 0.232 56.275 56.100 -0.095 0.000 1.141 202 R CB -0.035 30.209 30.300 -0.093 0.000 1.453 202 R HN 0.381 nan 8.270 nan 0.000 0.590 203 S N -1.362 114.359 115.700 0.035 0.000 2.752 203 S HA 0.270 4.739 4.470 -0.002 0.000 0.284 203 S C -0.595 174.112 174.600 0.178 0.000 1.189 203 S CA -0.301 57.994 58.200 0.158 0.000 0.835 203 S CB 1.366 64.727 63.200 0.267 0.000 1.192 203 S HN 0.396 nan 8.310 nan 0.000 0.506 204 D N 0.993 121.550 120.400 0.262 0.000 2.378 204 D HA -0.072 4.567 4.640 -0.002 0.000 0.222 204 D C 1.382 177.832 176.300 0.250 0.000 0.980 204 D CA 0.790 54.854 54.000 0.107 0.000 0.907 204 D CB -0.231 40.599 40.800 0.049 0.000 0.899 204 D HN 0.672 nan 8.370 nan 0.000 0.527 205 H N 0.112 119.372 119.070 0.318 0.000 2.502 205 H HA 0.200 4.755 4.556 -0.002 0.000 0.283 205 H C 1.858 177.330 175.328 0.240 0.000 1.015 205 H CA 0.854 57.157 56.048 0.426 0.000 1.298 205 H CB -0.455 29.591 29.762 0.473 0.000 1.411 205 H HN 0.008 nan 8.280 nan 0.000 0.556 206 A N 2.570 125.136 122.820 -0.424 0.000 1.883 206 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 206 A C 0.119 177.581 177.584 -0.204 0.000 1.186 206 A CA 1.515 53.317 52.037 -0.390 0.000 0.624 206 A CB -1.304 17.464 19.000 -0.386 0.000 0.822 206 A HN 0.427 nan 8.150 nan 0.000 0.444 207 P HA -0.088 nan 4.420 nan 0.000 0.218 207 P C 0.985 178.085 177.300 -0.333 0.000 1.149 207 P CA 0.910 63.811 63.100 -0.332 0.000 0.817 207 P CB -0.154 31.245 31.700 -0.502 0.000 0.785 208 F N 0.364 120.203 119.950 -0.185 0.000 2.113 208 F HA -0.072 4.454 4.527 -0.002 0.000 0.297 208 F C 2.483 178.267 175.800 -0.027 0.000 1.103 208 F CA 1.385 59.329 58.000 -0.094 0.000 1.248 208 F CB -0.831 38.127 39.000 -0.071 0.000 0.999 208 F HN -0.191 nan 8.300 nan 0.000 0.475 209 K N 0.382 120.893 120.400 0.186 0.000 2.103 209 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 209 K C 1.749 178.369 176.600 0.033 0.000 1.048 209 K CA 1.734 58.091 56.287 0.116 0.000 0.930 209 K CB -0.174 32.370 32.500 0.074 0.000 0.716 209 K HN 0.129 nan 8.250 nan 0.000 0.444 210 N N 0.466 119.148 118.700 -0.030 0.000 2.381 210 N HA -0.113 4.626 4.740 -0.002 0.000 0.182 210 N C 1.272 176.752 175.510 -0.050 0.000 1.025 210 N CA 1.390 54.405 53.050 -0.059 0.000 0.888 210 N CB 0.150 38.575 38.487 -0.103 0.000 0.965 210 N HN 0.274 nan 8.380 nan 0.000 0.438 211 V N -4.086 115.802 119.914 -0.045 0.000 3.271 211 V HA 0.572 4.691 4.120 -0.002 0.000 0.327 211 V C 1.126 177.224 176.094 0.007 0.000 1.389 211 V CA 0.218 62.494 62.300 -0.039 0.000 1.156 211 V CB -0.047 31.727 31.823 -0.080 0.000 1.103 211 V HN 0.207 nan 8.190 nan 0.000 0.453 212 G N 0.021 108.840 108.800 0.033 0.000 2.157 212 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.248 212 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.248 212 G C 0.050 175.002 174.900 0.086 0.000 0.979 212 G CA 0.001 45.132 45.100 0.051 0.000 0.650 212 G HN 0.827 nan 8.290 nan 0.000 0.529 213 V N 1.909 121.903 119.914 0.134 0.000 2.530 213 V HA 0.414 4.533 4.120 -0.002 0.000 0.282 213 V C -1.448 174.749 176.094 0.172 0.000 1.048 213 V CA -1.346 61.062 62.300 0.179 0.000 0.997 213 V CB 1.345 33.351 31.823 0.306 0.000 0.987 213 V HN 0.117 nan 8.190 nan 0.000 0.477 214 P HA 0.234 nan 4.420 nan 0.000 0.267 214 P C -0.683 176.704 177.300 0.144 0.000 1.205 214 P CA 0.217 63.389 63.100 0.119 0.000 0.765 214 P CB 0.724 32.473 31.700 0.082 0.000 0.828 215 V N 0.921 120.937 119.914 0.170 0.000 3.102 215 V HA 1.044 5.163 4.120 -0.002 0.000 0.312 215 V C -0.151 176.035 176.094 0.153 0.000 1.135 215 V CA -0.609 61.806 62.300 0.193 0.000 1.022 215 V CB 2.010 34.051 31.823 0.362 0.000 1.056 215 V HN 0.718 nan 8.190 nan 0.000 0.436 216 G N -0.608 108.212 108.800 0.035 0.000 2.606 216 G HA2 0.943 4.902 3.960 -0.002 0.000 0.300 216 G HA3 0.943 4.902 3.960 -0.002 0.000 0.300 216 G C -0.454 174.100 174.900 -0.576 0.000 1.360 216 G CA 0.016 45.100 45.100 -0.027 0.000 0.783 216 G HN 2.014 nan 8.290 nan 0.000 0.484 217 G N -1.739 106.482 108.800 -0.965 0.000 2.320 217 G HA2 0.575 4.534 3.960 -0.002 0.000 0.296 217 G HA3 0.575 4.534 3.960 -0.002 0.000 0.296 217 G C -1.944 172.072 174.900 -1.473 0.000 1.306 217 G CA -0.705 43.375 45.100 -1.700 0.000 0.836 217 G HN 0.880 nan 8.290 nan 0.000 0.517 218 L N -0.464 120.132 121.223 -1.044 0.000 2.371 218 L HA 0.893 5.232 4.340 -0.002 0.000 0.262 218 L C -1.224 175.650 176.870 0.006 0.000 1.006 218 L CA -0.920 53.670 54.840 -0.417 0.000 0.818 218 L CB 2.488 44.400 42.059 -0.246 0.000 1.354 218 L HN 0.636 nan 8.230 nan 0.000 0.415 219 F N -0.062 119.851 119.950 -0.062 0.000 2.650 219 F HA 0.387 4.913 4.527 -0.002 0.000 0.310 219 F C 0.178 175.947 175.800 -0.053 0.000 1.112 219 F CA -0.543 57.449 58.000 -0.014 0.000 0.986 219 F CB 1.997 41.015 39.000 0.030 0.000 1.285 219 F HN 0.462 nan 8.300 nan 0.000 0.440 220 T N 0.943 115.124 114.554 -0.622 0.000 3.085 220 T HA 0.608 4.957 4.350 -0.002 0.000 0.264 220 T C 0.526 174.639 174.700 -0.978 0.000 1.019 220 T CA 0.014 61.674 62.100 -0.732 0.000 0.910 220 T CB -0.445 68.094 68.868 -0.548 0.000 1.059 220 T HN 1.825 nan 8.240 nan 0.000 0.542 221 G N -0.008 107.621 108.800 -1.952 0.000 2.697 221 G HA2 0.439 4.398 3.960 -0.002 0.000 0.686 221 G HA3 0.439 4.398 3.960 -0.002 0.000 0.686 221 G C -0.200 174.252 174.900 -0.748 0.000 1.179 221 G CA -0.537 43.610 45.100 -1.589 0.000 0.765 221 G HN 0.842 nan 8.290 nan 0.000 0.649 222 A N 0.687 123.287 122.820 -0.367 0.000 2.751 222 A HA 0.927 5.246 4.320 -0.002 0.000 0.201 222 A C 2.229 179.720 177.584 -0.156 0.000 1.619 222 A CA 0.961 52.799 52.037 -0.333 0.000 1.607 222 A CB -0.536 18.041 19.000 -0.705 0.000 1.580 222 A HN 2.349 nan 8.150 nan 0.000 0.499 223 G N -1.349 107.287 108.800 -0.275 0.000 2.534 223 G HA2 0.176 4.135 3.960 -0.002 0.000 0.217 223 G HA3 0.176 4.135 3.960 -0.002 0.000 0.217 223 G C 0.361 175.397 174.900 0.227 0.000 1.128 223 G CA 0.377 45.491 45.100 0.025 0.000 0.784 223 G HN 0.330 nan 8.290 nan 0.000 0.542 224 Y N 1.291 121.649 120.300 0.096 0.000 2.511 224 Y HA 0.226 4.775 4.550 -0.002 0.000 0.347 224 Y C 1.140 177.070 175.900 0.051 0.000 1.257 224 Y CA -0.802 57.382 58.100 0.138 0.000 1.469 224 Y CB 0.149 38.756 38.460 0.245 0.000 1.353 224 Y HN -0.195 nan 8.280 nan 0.000 0.617 225 T N 3.626 118.241 114.554 0.103 0.000 2.817 225 T HA 0.172 4.521 4.350 -0.002 0.000 0.293 225 T C 0.028 174.567 174.700 -0.268 0.000 0.964 225 T CA -0.888 61.136 62.100 -0.127 0.000 1.085 225 T CB 0.450 69.275 68.868 -0.071 0.000 0.921 225 T HN 0.363 nan 8.240 nan 0.000 0.502 226 K N 2.779 122.821 120.400 -0.597 0.000 2.368 226 K HA 0.247 4.566 4.320 -0.002 0.000 0.282 226 K C 0.652 177.187 176.600 -0.109 0.000 1.035 226 K CA -0.494 55.493 56.287 -0.500 0.000 0.973 226 K CB 0.419 32.591 32.500 -0.546 0.000 0.957 226 K HN 0.736 nan 8.250 nan 0.000 0.474 227 S N 3.108 118.833 115.700 0.042 0.000 2.681 227 S HA 0.299 4.768 4.470 -0.002 0.000 0.270 227 S C 1.261 175.871 174.600 0.016 0.000 1.209 227 S CA -0.237 57.982 58.200 0.032 0.000 0.988 227 S CB 1.499 64.739 63.200 0.066 0.000 1.006 227 S HN 0.685 nan 8.310 nan 0.000 0.558 228 A N 1.138 123.958 122.820 0.000 0.000 1.902 228 A HA 0.158 4.477 4.320 -0.002 0.000 0.217 228 A C 2.391 179.962 177.584 -0.020 0.000 1.181 228 A CA 1.819 53.850 52.037 -0.009 0.000 0.623 228 A CB -1.730 nan 19.000 nan 0.000 0.818 228 A HN 1.352 nan 8.150 nan 0.000 0.443 229 A N -0.739 122.064 122.820 -0.028 0.000 1.933 229 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 229 A C 2.110 179.617 177.584 -0.128 0.000 1.175 229 A CA 1.679 53.675 52.037 -0.069 0.000 0.628 229 A CB -0.531 18.433 19.000 -0.060 0.000 0.814 229 A HN 0.659 nan 8.150 nan 0.000 0.444 230 Q N -0.820 118.936 119.800 -0.073 0.000 2.172 230 Q HA 0.006 4.345 4.340 -0.002 0.000 0.200 230 Q C 2.299 178.303 176.000 0.007 0.000 0.964 230 Q CA 1.129 56.866 55.803 -0.110 0.000 0.855 230 Q CB -0.312 28.572 28.738 0.242 0.000 0.918 230 Q HN 0.682 nan 8.270 nan 0.000 0.444 231 A N 0.590 123.439 122.820 0.050 0.000 2.014 231 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 231 A C 1.985 179.585 177.584 0.028 0.000 1.163 231 A CA 1.370 53.453 52.037 0.076 0.000 0.652 231 A CB -0.267 18.759 19.000 0.043 0.000 0.808 231 A HN 0.235 nan 8.150 nan 0.000 0.449 232 Q N 1.162 120.939 119.800 -0.038 0.000 2.123 232 Q HA -0.142 4.197 4.340 -0.002 0.000 0.199 232 Q C 1.866 177.808 176.000 -0.096 0.000 0.966 232 Q CA 2.259 58.028 55.803 -0.056 0.000 0.845 232 Q CB -0.326 28.370 28.738 -0.070 0.000 0.907 232 Q HN 0.750 nan 8.270 nan 0.000 0.439 233 K N -2.134 118.130 120.400 -0.228 0.000 2.305 233 K HA -0.028 4.291 4.320 -0.002 0.000 0.199 233 K C 0.830 177.315 176.600 -0.193 0.000 1.047 233 K CA 0.716 56.800 56.287 -0.338 0.000 0.976 233 K CB 0.009 32.128 32.500 -0.634 0.000 0.765 233 K HN 0.204 nan 8.250 nan 0.000 0.474 234 W N 1.390 122.719 121.300 0.048 0.000 2.725 234 W HA 0.365 5.024 4.660 -0.002 0.000 0.336 234 W C 0.402 176.970 176.519 0.082 0.000 1.012 234 W CA 0.372 57.770 57.345 0.087 0.000 1.566 234 W CB 0.288 29.834 29.460 0.144 0.000 1.068 234 W HN 0.366 nan 8.180 nan 0.000 0.546 235 G N 0.894 109.838 108.800 0.240 0.000 2.698 235 G HA2 0.297 4.256 3.960 -0.002 0.000 0.225 235 G HA3 0.297 4.256 3.960 -0.002 0.000 0.225 235 G C 0.331 175.324 174.900 0.154 0.000 1.345 235 G CA 0.067 45.263 45.100 0.160 0.000 0.871 235 G HN 1.029 nan 8.290 nan 0.000 0.540 236 G N -2.555 106.305 108.800 0.100 0.000 2.508 236 G HA2 0.417 4.375 3.960 -0.002 0.000 0.220 236 G HA3 0.417 4.375 3.960 -0.002 0.000 0.220 236 G C -0.056 174.869 174.900 0.041 0.000 1.287 236 G CA 0.586 45.729 45.100 0.071 0.000 0.916 236 G HN 2.331 nan 8.290 nan 0.000 0.574 237 T N 1.180 115.742 114.554 0.014 0.000 2.815 237 T HA 0.747 5.096 4.350 -0.002 0.000 0.289 237 T C 0.509 175.188 174.700 -0.034 0.000 1.000 237 T CA 0.636 62.731 62.100 -0.008 0.000 0.958 237 T CB 1.397 70.256 68.868 -0.015 0.000 0.944 237 T HN 1.793 nan 8.240 nan 0.000 0.442 238 A N 1.837 124.643 122.820 -0.023 0.000 2.407 238 A HA 0.642 4.961 4.320 -0.002 0.000 0.248 238 A C 1.523 179.077 177.584 -0.051 0.000 1.082 238 A CA 0.389 52.403 52.037 -0.039 0.000 0.785 238 A CB -0.555 18.434 19.000 -0.019 0.000 1.020 238 A HN 1.727 nan 8.150 nan 0.000 0.489 239 G N 0.092 108.850 108.800 -0.070 0.000 2.176 239 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.253 239 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.253 239 G C 0.117 174.974 174.900 -0.072 0.000 0.979 239 G CA 0.496 45.559 45.100 -0.061 0.000 0.641 239 G HN 0.840 nan 8.290 nan 0.000 0.530 240 Q N -0.050 119.688 119.800 -0.104 0.000 2.348 240 Q HA 0.741 5.080 4.340 -0.002 0.000 0.271 240 Q C 0.511 176.408 176.000 -0.172 0.000 1.067 240 Q CA -0.005 55.741 55.803 -0.096 0.000 0.839 240 Q CB 1.878 30.574 28.738 -0.069 0.000 1.354 240 Q HN 0.837 nan 8.270 nan 0.000 0.447 241 A N 1.033 123.787 122.820 -0.110 0.000 2.507 241 A HA 0.110 4.429 4.320 -0.002 0.000 0.235 241 A C 0.407 177.888 177.584 -0.171 0.000 1.070 241 A CA 0.123 52.092 52.037 -0.114 0.000 0.768 241 A CB -0.049 18.961 19.000 0.016 0.000 1.011 241 A HN 0.689 nan 8.150 nan 0.000 0.502 242 F N -0.209 119.737 119.950 -0.005 0.000 2.186 242 F HA -0.008 4.517 4.527 -0.002 0.000 0.299 242 F C 1.079 176.836 175.800 -0.071 0.000 1.090 242 F CA 1.980 59.947 58.000 -0.056 0.000 1.307 242 F CB 0.169 39.092 39.000 -0.130 0.000 1.019 242 F HN 0.520 nan 8.300 nan 0.000 0.489 243 D N -0.792 119.677 120.400 0.115 0.000 2.421 243 D HA 0.211 4.850 4.640 -0.002 0.000 0.254 243 D C 0.634 176.997 176.300 0.105 0.000 1.238 243 D CA -0.288 53.764 54.000 0.087 0.000 0.919 243 D CB 0.740 41.589 40.800 0.083 0.000 1.152 243 D HN -0.002 nan 8.370 nan 0.000 0.552 244 R N 1.671 122.220 120.500 0.081 0.000 2.316 244 R HA 0.057 4.396 4.340 -0.002 0.000 0.202 244 R C 0.827 177.192 176.300 0.108 0.000 1.029 244 R CA 0.566 56.715 56.100 0.081 0.000 1.018 244 R CB 0.121 30.451 30.300 0.050 0.000 0.888 244 R HN 0.353 nan 8.270 nan 0.000 0.471 245 c N -0.033 118.644 118.600 0.129 0.000 2.863 245 c HA 0.182 4.751 4.570 -0.002 0.000 0.284 245 c C -0.118 174.086 174.090 0.191 0.000 1.426 245 c CA -1.151 55.257 56.329 0.133 0.000 1.782 245 c CB -1.387 41.184 42.510 0.102 0.000 2.554 245 c HN 0.349 nan 8.230 nan 0.000 0.566 246 Y N 1.976 122.317 120.300 0.068 0.000 2.721 246 Y HA 0.028 4.577 4.550 -0.002 0.000 0.329 246 Y C 1.237 177.217 175.900 0.132 0.000 1.211 246 Y CA 0.774 58.906 58.100 0.054 0.000 1.512 246 Y CB -0.674 37.773 38.460 -0.021 0.000 1.249 246 Y HN 0.640 nan 8.280 nan 0.000 0.549 247 H N 2.389 121.269 119.070 -0.316 0.000 2.822 247 H HA -0.206 4.349 4.556 -0.002 0.000 0.295 247 H C -0.044 175.218 175.328 -0.111 0.000 1.151 247 H CA 0.456 56.321 56.048 -0.305 0.000 1.151 247 H CB -1.024 28.410 29.762 -0.546 0.000 1.343 247 H HN 0.520 nan 8.280 nan 0.000 0.382 248 S N -0.840 114.910 115.700 0.083 0.000 2.726 248 S HA 0.253 4.722 4.470 -0.002 0.000 0.308 248 S C 1.235 175.869 174.600 0.057 0.000 1.115 248 S CA -0.280 57.959 58.200 0.065 0.000 0.965 248 S CB 1.794 65.040 63.200 0.075 0.000 1.145 248 S HN 0.381 nan 8.310 nan 0.000 0.532 249 S N -0.415 115.312 115.700 0.044 0.000 2.481 249 S HA -0.102 4.367 4.470 -0.002 0.000 0.231 249 S C 1.660 176.286 174.600 0.043 0.000 0.996 249 S CA 0.841 59.064 58.200 0.038 0.000 0.942 249 S CB -1.154 62.064 63.200 0.029 0.000 0.768 249 S HN 0.843 nan 8.310 nan 0.000 0.520 250 c N 0.467 119.097 118.600 0.050 0.000 2.578 250 c HA 0.368 4.937 4.570 -0.002 0.000 0.285 250 c C 0.738 174.864 174.090 0.060 0.000 1.297 250 c CA -0.845 55.514 56.329 0.050 0.000 1.690 250 c CB -1.864 40.675 42.510 0.047 0.000 1.773 250 c HN 0.373 nan 8.230 nan 0.000 0.594 251 D N 2.684 123.128 120.400 0.073 0.000 2.551 251 D HA 0.259 4.898 4.640 -0.002 0.000 0.223 251 D C 0.681 177.022 176.300 0.068 0.000 1.144 251 D CA 0.519 54.571 54.000 0.087 0.000 1.025 251 D CB 0.182 41.053 40.800 0.119 0.000 1.085 251 D HN 0.772 nan 8.370 nan 0.000 0.506 252 S N 1.145 116.876 115.700 0.053 0.000 2.795 252 S HA 0.368 4.837 4.470 -0.002 0.000 0.308 252 S C 1.507 176.126 174.600 0.032 0.000 1.098 252 S CA -0.823 57.400 58.200 0.038 0.000 0.934 252 S CB 0.494 63.712 63.200 0.029 0.000 1.300 252 S HN 0.216 nan 8.310 nan 0.000 0.566 253 L N 1.472 122.706 121.223 0.019 0.000 2.187 253 L HA -0.081 4.258 4.340 -0.002 0.000 0.213 253 L C 2.632 179.511 176.870 0.016 0.000 1.100 253 L CA 1.527 56.375 54.840 0.014 0.000 0.765 253 L CB -0.707 41.353 42.059 0.002 0.000 0.904 253 L HN 0.905 nan 8.230 nan 0.000 0.437 254 S N -1.895 113.816 115.700 0.019 0.000 2.603 254 S HA -0.074 4.395 4.470 -0.002 0.000 0.220 254 S C 1.213 175.828 174.600 0.026 0.000 0.967 254 S CA 0.265 58.476 58.200 0.019 0.000 0.920 254 S CB -0.423 62.788 63.200 0.017 0.000 0.773 254 S HN 0.333 nan 8.310 nan 0.000 0.529 255 N N 1.389 120.109 118.700 0.033 0.000 2.466 255 N HA 0.273 5.012 4.740 -0.002 0.000 0.251 255 N C -1.085 174.448 175.510 0.038 0.000 1.164 255 N CA -0.141 52.934 53.050 0.042 0.000 0.888 255 N CB -0.172 38.351 38.487 0.059 0.000 1.177 255 N HN 0.326 nan 8.380 nan 0.000 0.498 256 I N 0.386 120.972 120.570 0.028 0.000 2.498 256 I HA 0.236 4.404 4.170 -0.002 0.000 0.290 256 I C -0.425 175.701 176.117 0.015 0.000 1.032 256 I CA -0.747 60.566 61.300 0.022 0.000 1.073 256 I CB 1.727 39.740 38.000 0.022 0.000 1.251 256 I HN 0.142 nan 8.210 nan 0.000 0.426 257 N N 4.963 123.667 118.700 0.007 0.000 2.426 257 N HA 0.099 4.838 4.740 -0.002 0.000 0.257 257 N C 0.246 175.767 175.510 0.018 0.000 1.002 257 N CA -0.207 52.849 53.050 0.010 0.000 0.942 257 N CB 1.508 39.993 38.487 -0.003 0.000 1.112 257 N HN 0.401 nan 8.380 nan 0.000 0.499 258 D N 2.381 122.795 120.400 0.023 0.000 2.144 258 D HA -0.103 4.536 4.640 -0.002 0.000 0.199 258 D C 1.293 177.618 176.300 0.042 0.000 0.984 258 D CA 1.519 55.534 54.000 0.026 0.000 0.834 258 D CB 0.075 40.886 40.800 0.018 0.000 0.955 258 D HN 0.569 nan 8.370 nan 0.000 0.465 259 T N 0.460 115.048 114.554 0.057 0.000 2.708 259 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 259 T C 2.012 176.796 174.700 0.140 0.000 1.037 259 T CA 1.507 63.660 62.100 0.088 0.000 1.146 259 T CB -0.286 68.642 68.868 0.101 0.000 0.865 259 T HN 0.189 nan 8.240 nan 0.000 0.435 260 A N 1.215 124.114 122.820 0.132 0.000 1.902 260 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 260 A C 2.248 179.900 177.584 0.115 0.000 1.181 260 A CA 1.268 53.393 52.037 0.146 0.000 0.623 260 A CB -0.832 18.109 19.000 -0.099 0.000 0.818 260 A HN 0.399 nan 8.150 nan 0.000 0.443 261 L N 0.207 121.464 121.223 0.057 0.000 2.046 261 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 261 L C 1.981 178.883 176.870 0.052 0.000 1.077 261 L CA 2.750 57.617 54.840 0.045 0.000 0.747 261 L CB -0.580 41.496 42.059 0.028 0.000 0.896 261 L HN 0.476 nan 8.230 nan 0.000 0.432 262 D N -0.684 119.749 120.400 0.056 0.000 2.097 262 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 262 D C 2.308 178.644 176.300 0.060 0.000 0.984 262 D CA 1.441 55.465 54.000 0.039 0.000 0.826 262 D CB 0.010 40.830 40.800 0.033 0.000 0.973 262 D HN 0.263 nan 8.370 nan 0.000 0.460 263 R N -0.205 120.370 120.500 0.125 0.000 2.081 263 R HA -0.039 4.300 4.340 -0.002 0.000 0.235 263 R C 2.069 178.473 176.300 0.173 0.000 1.131 263 R CA 1.276 57.478 56.100 0.169 0.000 0.960 263 R CB -0.213 30.255 30.300 0.281 0.000 0.856 263 R HN 0.263 nan 8.270 nan 0.000 0.436 264 N N -0.097 118.735 118.700 0.220 0.000 2.270 264 N HA -0.048 4.691 4.740 -0.002 0.000 0.181 264 N C 1.621 177.143 175.510 0.020 0.000 1.016 264 N CA 1.058 54.228 53.050 0.201 0.000 0.870 264 N CB 0.019 38.622 38.487 0.195 0.000 0.979 264 N HN 0.085 nan 8.380 nan 0.000 0.431 265 S N 1.192 116.875 115.700 -0.028 0.000 2.368 265 S HA -0.085 4.384 4.470 -0.002 0.000 0.224 265 S C 1.230 175.741 174.600 -0.148 0.000 1.029 265 S CA 0.970 59.103 58.200 -0.112 0.000 0.988 265 S CB -0.133 63.024 63.200 -0.071 0.000 0.838 265 S HN 0.291 nan 8.310 nan 0.000 0.462 266 D N 1.791 122.109 120.400 -0.137 0.000 2.144 266 D HA 0.021 4.660 4.640 -0.002 0.000 0.199 266 D C 2.099 178.101 176.300 -0.497 0.000 0.984 266 D CA 1.158 55.019 54.000 -0.231 0.000 0.834 266 D CB -0.442 40.292 40.800 -0.110 0.000 0.955 266 D HN 0.386 nan 8.370 nan 0.000 0.465 267 A N 1.003 123.499 122.820 -0.539 0.000 1.930 267 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 267 A C 2.309 179.850 177.584 -0.072 0.000 1.175 267 A CA 1.982 53.629 52.037 -0.651 0.000 0.627 267 A CB -0.641 18.213 19.000 -0.243 0.000 0.815 267 A HN 0.223 nan 8.150 nan 0.000 0.443 268 A N 0.005 122.817 122.820 -0.012 0.000 1.877 268 A HA 0.124 4.443 4.320 -0.002 0.000 0.216 268 A C 2.505 180.096 177.584 0.012 0.000 1.186 268 A CA 2.185 54.230 52.037 0.013 0.000 0.620 268 A CB -1.027 17.589 19.000 -0.640 0.000 0.822 268 A HN 1.058 nan 8.150 nan 0.000 0.443 269 A N -1.098 121.683 122.820 -0.065 0.000 1.930 269 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 269 A C 1.995 179.605 177.584 0.044 0.000 1.175 269 A CA 2.043 54.101 52.037 0.036 0.000 0.627 269 A CB -0.860 18.062 19.000 -0.129 0.000 0.815 269 A HN 0.798 nan 8.150 nan 0.000 0.443 270 H N -0.051 118.889 119.070 -0.217 0.000 2.353 270 H HA 0.029 4.583 4.556 -0.002 0.000 0.300 270 H C 2.115 177.399 175.328 -0.075 0.000 1.090 270 H CA 1.969 57.894 56.048 -0.204 0.000 1.327 270 H CB -0.180 29.320 29.762 -0.436 0.000 1.383 270 H HN 0.385 nan 8.280 nan 0.000 0.508 271 A N 0.577 123.343 122.820 -0.090 0.000 1.898 271 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 271 A C 2.556 180.071 177.584 -0.115 0.000 1.181 271 A CA 1.465 53.370 52.037 -0.221 0.000 0.620 271 A CB -0.744 17.970 19.000 -0.476 0.000 0.819 271 A HN 0.513 nan 8.150 nan 0.000 0.442 272 I N -1.949 118.640 120.570 0.030 0.000 2.226 272 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 272 I C 2.604 178.765 176.117 0.073 0.000 1.100 272 I CA 1.178 62.517 61.300 0.065 0.000 1.374 272 I CB -0.277 37.822 38.000 0.164 0.000 1.057 272 I HN 0.558 nan 8.210 nan 0.000 0.413 273 W N 1.077 122.291 121.300 -0.144 0.000 2.379 273 W HA -0.180 4.479 4.660 -0.002 0.000 0.307 273 W C 2.706 179.144 176.519 -0.135 0.000 1.200 273 W CA 1.573 58.813 57.345 -0.174 0.000 1.297 273 W CB -0.548 28.704 29.460 -0.346 0.000 1.140 273 W HN 0.143 nan 8.180 nan 0.000 0.507 274 T N 1.386 115.919 114.554 -0.034 0.000 2.708 274 T HA -0.168 4.181 4.350 -0.002 0.000 0.266 274 T C 1.836 176.502 174.700 -0.056 0.000 1.037 274 T CA 1.271 63.305 62.100 -0.109 0.000 1.146 274 T CB -0.608 68.088 68.868 -0.287 0.000 0.865 274 T HN 0.035 nan 8.240 nan 0.000 0.435 275 L N 1.600 122.778 121.223 -0.075 0.000 2.478 275 L HA 0.058 4.396 4.340 -0.002 0.000 0.223 275 L C 2.276 179.125 176.870 -0.034 0.000 1.140 275 L CA 0.643 55.446 54.840 -0.061 0.000 0.842 275 L CB -0.365 41.638 42.059 -0.094 0.000 0.953 275 L HN 0.312 nan 8.230 nan 0.000 0.452 276 S N -3.011 112.680 115.700 -0.014 0.000 2.556 276 S HA 0.180 4.649 4.470 -0.002 0.000 0.216 276 S C 0.808 175.415 174.600 0.010 0.000 0.970 276 S CA -0.579 57.611 58.200 -0.017 0.000 0.912 276 S CB 0.170 63.343 63.200 -0.045 0.000 0.790 276 S HN 0.164 nan 8.310 nan 0.000 0.504 277 S N 0.000 115.724 115.700 0.041 0.000 2.498 277 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 277 S CA 0.000 58.233 58.200 0.054 0.000 1.107 277 S CB 0.000 63.249 63.200 0.081 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517