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 1hjj_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTTITGVVLA GGKARRMGGV DKGLLELNGK PLWQHVADAL MTQLSHVVVN DATA SEQUENCE ANRHQEIYQA SGLKVIEDSL ADYPGPLAGM LSVMQQEAGE WFLFCPCDTP DATA SEQUENCE YIPPDLAARL NHQRKDAPVV WVHDGERDHP TIALVNRAIE PLLLEYLQAG DATA SEQUENCE ERRVMVFMRL AGGHAVDFSD HKDAFVDVNT PEELARWQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.285 176.300 -0.025 0.000 1.140 4 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 4 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 5 T N -0.448 114.087 114.554 -0.031 0.000 2.847 5 T HA 0.501 4.847 4.350 -0.007 0.000 0.279 5 T C 1.251 175.950 174.700 -0.002 0.000 0.984 5 T CA 0.737 62.832 62.100 -0.008 0.000 0.988 5 T CB 0.907 69.781 68.868 0.009 0.000 1.040 5 T HN 1.192 nan 8.240 nan 0.000 0.528 6 T N -1.124 113.433 114.554 0.004 0.000 2.894 6 T HA 0.226 4.572 4.350 -0.007 0.000 0.258 6 T C 0.721 175.443 174.700 0.036 0.000 1.043 6 T CA 0.290 62.406 62.100 0.027 0.000 1.141 6 T CB -0.443 68.421 68.868 -0.007 0.000 0.873 6 T HN 0.612 nan 8.240 nan 0.000 0.449 7 I N 1.647 122.209 120.570 -0.013 0.000 2.436 7 I HA 0.326 4.492 4.170 -0.007 0.000 0.289 7 I C -0.659 175.415 176.117 -0.071 0.000 1.010 7 I CA -0.816 60.463 61.300 -0.035 0.000 1.098 7 I CB 2.308 40.287 38.000 -0.034 0.000 1.266 7 I HN -0.034 nan 8.210 nan 0.000 0.434 8 T N 4.665 119.103 114.554 -0.194 0.000 2.780 8 T HA 0.344 4.690 4.350 -0.007 0.000 0.294 8 T C 0.482 175.135 174.700 -0.077 0.000 0.949 8 T CA -0.419 61.619 62.100 -0.103 0.000 1.074 8 T CB 1.064 69.858 68.868 -0.123 0.000 0.910 8 T HN 0.772 nan 8.240 nan 0.000 0.501 9 G N 1.872 110.638 108.800 -0.057 0.000 2.432 9 G HA2 0.511 4.467 3.960 -0.007 0.000 0.257 9 G HA3 0.511 4.467 3.960 -0.007 0.000 0.257 9 G C -0.843 174.044 174.900 -0.022 0.000 1.238 9 G CA -0.347 44.732 45.100 -0.034 0.000 0.838 9 G HN 0.649 nan 8.290 nan 0.000 0.547 10 V N 2.515 122.429 119.914 -0.001 0.000 2.569 10 V HA 0.276 4.392 4.120 -0.007 0.000 0.301 10 V C -0.162 176.028 176.094 0.160 0.000 1.044 10 V CA -0.744 61.598 62.300 0.070 0.000 0.874 10 V CB 1.809 33.664 31.823 0.053 0.000 1.002 10 V HN 0.574 nan 8.190 nan 0.000 0.424 11 V N 6.148 126.164 119.914 0.169 0.000 2.432 11 V HA 0.384 4.500 4.120 -0.007 0.000 0.275 11 V C 0.064 176.244 176.094 0.142 0.000 1.043 11 V CA -0.395 62.026 62.300 0.202 0.000 0.925 11 V CB 1.523 33.543 31.823 0.329 0.000 0.985 11 V HN 0.646 nan 8.190 nan 0.000 0.466 12 L N 4.924 126.230 121.223 0.139 0.000 2.282 12 L HA 0.470 4.806 4.340 -0.007 0.000 0.287 12 L C 0.921 177.804 176.870 0.022 0.000 1.075 12 L CA -0.128 54.748 54.840 0.060 0.000 0.839 12 L CB 0.971 43.062 42.059 0.053 0.000 1.219 12 L HN 0.775 nan 8.230 nan 0.000 0.434 13 A N 3.100 125.879 122.820 -0.068 0.000 2.610 13 A HA 0.632 4.948 4.320 -0.007 0.000 0.286 13 A C 0.828 178.336 177.584 -0.128 0.000 1.306 13 A CA 0.150 52.138 52.037 -0.081 0.000 0.942 13 A CB -0.076 18.791 19.000 -0.221 0.000 1.112 13 A HN 0.837 nan 8.150 nan 0.000 0.527 14 G N -1.954 106.783 108.800 -0.105 0.000 2.662 14 G HA2 0.402 4.357 3.960 -0.007 0.000 0.686 14 G HA3 0.402 4.357 3.960 -0.007 0.000 0.686 14 G C 0.189 175.018 174.900 -0.118 0.000 1.271 14 G CA -0.385 44.666 45.100 -0.082 0.000 0.816 14 G HN 1.256 nan 8.290 nan 0.000 0.608 15 G N -0.584 108.159 108.800 -0.096 0.000 3.099 15 G HA2 1.011 4.967 3.960 -0.007 0.000 0.151 15 G HA3 1.011 4.967 3.960 -0.007 0.000 0.151 15 G C 1.082 175.930 174.900 -0.086 0.000 1.265 15 G CA 2.014 47.052 45.100 -0.103 0.000 0.981 15 G HN 2.539 nan 8.290 nan 0.000 0.601 16 K N -1.543 118.808 120.400 -0.082 0.000 2.081 16 K HA 0.167 4.483 4.320 -0.007 0.000 0.150 16 K C 1.705 178.263 176.600 -0.070 0.000 0.905 16 K CA 3.191 59.436 56.287 -0.069 0.000 0.333 16 K CB -2.027 30.442 32.500 -0.052 0.000 0.733 16 K HN 2.776 nan 8.250 nan 0.000 0.766 17 A N -2.426 120.361 122.820 -0.054 0.000 3.134 17 A HA 0.441 4.756 4.320 -0.007 0.000 0.275 17 A C 1.479 179.040 177.584 -0.040 0.000 1.378 17 A CA 1.831 53.840 52.037 -0.047 0.000 0.741 17 A CB -2.459 16.500 19.000 -0.070 0.000 1.042 17 A HN 2.587 nan 8.150 nan 0.000 0.471 18 R N -1.224 119.258 120.500 -0.031 0.000 2.276 18 R HA 0.560 4.896 4.340 -0.007 0.000 0.203 18 R C 1.123 177.410 176.300 -0.021 0.000 1.017 18 R CA 2.658 58.741 56.100 -0.029 0.000 1.010 18 R CB -0.678 29.606 30.300 -0.026 0.000 0.900 18 R HN 2.388 nan 8.270 nan 0.000 0.469 19 R N -2.294 118.196 120.500 -0.016 0.000 2.750 19 R HA 0.764 5.100 4.340 -0.007 0.000 0.281 19 R C 0.692 176.986 176.300 -0.010 0.000 0.972 19 R CA -0.065 56.028 56.100 -0.011 0.000 0.912 19 R CB -0.148 30.150 30.300 -0.004 0.000 1.187 19 R HN 1.069 nan 8.270 nan 0.000 0.464 20 M N 1.696 121.291 119.600 -0.008 0.000 3.526 20 M HA 0.318 4.794 4.480 -0.007 0.000 0.217 20 M C 2.023 178.323 176.300 0.001 0.000 1.884 20 M CA 1.616 56.911 55.300 -0.009 0.000 1.793 20 M CB -2.329 30.270 32.600 -0.002 0.000 1.514 20 M HN 2.704 nan 8.290 nan 0.000 0.500 21 G N 0.287 109.080 108.800 -0.011 0.000 4.674 21 G HA2 -0.010 3.946 3.960 -0.007 0.000 0.322 21 G HA3 -0.010 3.946 3.960 -0.007 0.000 0.322 21 G C 1.793 176.710 174.900 0.029 0.000 1.649 21 G CA 1.952 47.056 45.100 0.006 0.000 1.604 21 G HN 3.191 nan 8.290 nan 0.000 0.855 22 G N -1.346 107.482 108.800 0.047 0.000 2.525 22 G HA2 0.074 4.030 3.960 -0.007 0.000 0.248 22 G HA3 0.074 4.030 3.960 -0.007 0.000 0.248 22 G C 0.284 175.231 174.900 0.077 0.000 1.238 22 G CA 0.942 46.073 45.100 0.051 0.000 0.926 22 G HN 1.758 nan 8.290 nan 0.000 0.574 23 V N 2.144 122.097 119.914 0.064 0.000 2.599 23 V HA 0.267 4.383 4.120 -0.007 0.000 0.300 23 V C 0.642 176.797 176.094 0.101 0.000 1.034 23 V CA 0.822 63.166 62.300 0.073 0.000 1.115 23 V CB 1.466 33.321 31.823 0.054 0.000 0.934 23 V HN 0.682 nan 8.190 nan 0.000 0.485 24 D N 4.454 124.933 120.400 0.132 0.000 2.441 24 D HA 0.115 4.751 4.640 -0.007 0.000 0.221 24 D C 0.982 177.371 176.300 0.148 0.000 1.156 24 D CA -0.166 53.944 54.000 0.184 0.000 0.896 24 D CB 0.846 41.824 40.800 0.297 0.000 1.028 24 D HN 0.579 nan 8.370 nan 0.000 0.509 25 K N 2.003 122.481 120.400 0.130 0.000 2.103 25 K HA -0.105 4.210 4.320 -0.007 0.000 0.207 25 K C 1.818 178.510 176.600 0.153 0.000 1.048 25 K CA 1.375 57.729 56.287 0.112 0.000 0.930 25 K CB -0.045 32.506 32.500 0.086 0.000 0.716 25 K HN 0.448 nan 8.250 nan 0.000 0.444 26 G N 0.509 109.450 108.800 0.235 0.000 2.470 26 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.220 26 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.220 26 G C 1.227 176.330 174.900 0.339 0.000 1.121 26 G CA 0.478 45.790 45.100 0.353 0.000 0.766 26 G HN 0.236 nan 8.290 nan 0.000 0.553 27 L N 0.235 121.572 121.223 0.191 0.000 2.592 27 L HA 0.326 4.661 4.340 -0.007 0.000 0.227 27 L C 0.669 177.574 176.870 0.059 0.000 1.127 27 L CA -0.439 54.450 54.840 0.081 0.000 0.884 27 L CB -0.085 41.943 42.059 -0.051 0.000 1.065 27 L HN 0.081 nan 8.230 nan 0.000 0.457 28 L N 0.849 122.116 121.223 0.073 0.000 2.485 28 L HA 0.003 4.339 4.340 -0.007 0.000 0.275 28 L C 0.398 177.293 176.870 0.042 0.000 1.207 28 L CA 0.488 55.356 54.840 0.047 0.000 0.855 28 L CB 0.255 42.343 42.059 0.048 0.000 1.114 28 L HN 0.149 nan 8.230 nan 0.000 0.485 29 E N 2.885 123.105 120.200 0.032 0.000 2.175 29 E HA 0.392 4.738 4.350 -0.007 0.000 0.278 29 E C -1.065 175.560 176.600 0.042 0.000 0.969 29 E CA -0.834 55.589 56.400 0.039 0.000 0.796 29 E CB 2.266 31.982 29.700 0.026 0.000 1.104 29 E HN 0.218 nan 8.360 nan 0.000 0.395 30 L N 4.329 125.589 121.223 0.061 0.000 2.319 30 L HA 0.347 4.683 4.340 -0.007 0.000 0.281 30 L C -0.639 176.324 176.870 0.154 0.000 1.005 30 L CA -0.454 54.405 54.840 0.032 0.000 0.828 30 L CB 0.710 42.629 42.059 -0.233 0.000 1.227 30 L HN 0.446 nan 8.230 nan 0.000 0.415 31 N N 4.448 123.215 118.700 0.112 0.000 2.707 31 N HA -0.231 4.505 4.740 -0.007 0.000 0.253 31 N C 0.996 176.556 175.510 0.084 0.000 0.998 31 N CA 1.280 54.394 53.050 0.107 0.000 0.751 31 N CB -1.306 37.263 38.487 0.136 0.000 0.920 31 N HN 1.301 nan 8.380 nan 0.000 0.539 32 G N -1.208 107.628 108.800 0.059 0.000 2.179 32 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.260 32 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.260 32 G C -0.041 174.859 174.900 0.001 0.000 0.977 32 G CA 0.851 45.964 45.100 0.023 0.000 0.641 32 G HN 0.709 nan 8.290 nan 0.000 0.533 33 K N 0.961 121.381 120.400 0.033 0.000 2.426 33 K HA 0.569 4.885 4.320 -0.007 0.000 0.254 33 K C -2.825 173.791 176.600 0.027 0.000 0.936 33 K CA -2.427 53.825 56.287 -0.058 0.000 0.801 33 K CB 2.309 34.647 32.500 -0.269 0.000 1.139 33 K HN -0.068 nan 8.250 nan 0.000 0.424 34 P HA -0.049 nan 4.420 nan 0.000 0.264 34 P C 0.733 178.056 177.300 0.040 0.000 1.183 34 P CA 0.111 63.201 63.100 -0.016 0.000 0.763 34 P CB 0.560 32.217 31.700 -0.071 0.000 0.807 35 L N 2.929 124.213 121.223 0.101 0.000 2.021 35 L HA -0.201 4.135 4.340 -0.007 0.000 0.215 35 L C 2.422 179.359 176.870 0.112 0.000 1.074 35 L CA 1.777 56.661 54.840 0.073 0.000 0.760 35 L CB -0.874 41.203 42.059 0.030 0.000 0.889 35 L HN 0.636 nan 8.230 nan 0.000 0.433 36 W N 0.673 122.018 121.300 0.076 0.000 2.350 36 W HA -0.263 4.393 4.660 -0.006 0.000 0.289 36 W C 2.017 178.582 176.519 0.077 0.000 1.215 36 W CA 1.202 58.610 57.345 0.105 0.000 1.236 36 W CB -0.706 28.890 29.460 0.226 0.000 1.130 36 W HN 0.242 nan 8.180 nan 0.000 0.541 37 Q N 0.213 119.414 119.800 -0.999 0.000 2.172 37 Q HA -0.168 4.168 4.340 -0.007 0.000 0.200 37 Q C 2.332 178.035 176.000 -0.496 0.000 0.964 37 Q CA 1.765 56.930 55.803 -1.062 0.000 0.855 37 Q CB -0.797 27.309 28.738 -1.053 0.000 0.918 37 Q HN 0.346 nan 8.270 nan 0.000 0.444 38 H N -1.069 117.804 119.070 -0.329 0.000 2.319 38 H HA -0.119 4.433 4.556 -0.007 0.000 0.299 38 H C 1.959 177.179 175.328 -0.180 0.000 1.092 38 H CA 1.836 57.747 56.048 -0.228 0.000 1.302 38 H CB 0.063 29.682 29.762 -0.238 0.000 1.373 38 H HN 0.178 nan 8.280 nan 0.000 0.497 39 V N 1.056 120.969 119.914 -0.002 0.000 2.307 39 V HA -0.229 3.886 4.120 -0.007 0.000 0.245 39 V C 2.869 178.967 176.094 0.006 0.000 1.045 39 V CA 1.479 63.786 62.300 0.012 0.000 1.024 39 V CB -0.997 30.874 31.823 0.081 0.000 0.651 39 V HN 0.456 nan 8.190 nan 0.000 0.449 40 A N 0.013 122.823 122.820 -0.017 0.000 1.908 40 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 40 A C 1.981 179.526 177.584 -0.064 0.000 1.181 40 A CA 2.130 54.161 52.037 -0.009 0.000 0.627 40 A CB -0.669 18.297 19.000 -0.057 0.000 0.818 40 A HN 0.538 nan 8.150 nan 0.000 0.445 41 D N -0.002 120.316 120.400 -0.137 0.000 2.144 41 D HA -0.041 4.595 4.640 -0.007 0.000 0.199 41 D C 2.187 178.450 176.300 -0.061 0.000 0.984 41 D CA 1.502 55.432 54.000 -0.115 0.000 0.834 41 D CB -0.406 40.291 40.800 -0.172 0.000 0.955 41 D HN 0.437 nan 8.370 nan 0.000 0.465 42 A N 0.365 123.156 122.820 -0.047 0.000 1.930 42 A HA -0.069 4.247 4.320 -0.007 0.000 0.217 42 A C 2.343 179.924 177.584 -0.006 0.000 1.175 42 A CA 0.722 52.746 52.037 -0.022 0.000 0.627 42 A CB -0.595 18.391 19.000 -0.024 0.000 0.815 42 A HN 0.196 nan 8.150 nan 0.000 0.443 43 L N -1.240 119.984 121.223 0.002 0.000 2.109 43 L HA -0.127 4.208 4.340 -0.007 0.000 0.207 43 L C 2.734 179.610 176.870 0.010 0.000 1.086 43 L CA 1.197 56.046 54.840 0.015 0.000 0.760 43 L CB -0.449 41.627 42.059 0.029 0.000 0.910 43 L HN 0.389 nan 8.230 nan 0.000 0.437 44 M N -0.954 118.647 119.600 0.002 0.000 2.358 44 M HA -0.157 4.319 4.480 -0.007 0.000 0.264 44 M C 2.157 178.459 176.300 0.003 0.000 1.064 44 M CA 1.409 56.711 55.300 0.004 0.000 1.093 44 M CB -0.600 31.998 32.600 -0.004 0.000 1.401 44 M HN 0.217 nan 8.290 nan 0.000 0.440 45 T N 1.026 115.579 114.554 -0.002 0.000 2.737 45 T HA -0.210 4.135 4.350 -0.007 0.000 0.269 45 T C 1.729 176.436 174.700 0.011 0.000 1.040 45 T CA 1.722 63.824 62.100 0.003 0.000 1.142 45 T CB -0.225 68.645 68.868 0.003 0.000 0.861 45 T HN 0.645 nan 8.240 nan 0.000 0.456 46 Q N -0.345 119.464 119.800 0.015 0.000 2.317 46 Q HA 0.329 4.665 4.340 -0.007 0.000 0.220 46 Q C 0.205 176.215 176.000 0.017 0.000 0.873 46 Q CA 0.109 55.924 55.803 0.020 0.000 0.936 46 Q CB 0.343 29.099 28.738 0.031 0.000 1.105 46 Q HN 0.373 nan 8.270 nan 0.000 0.520 47 L N 0.627 121.861 121.223 0.018 0.000 2.422 47 L HA 0.368 4.704 4.340 -0.007 0.000 0.264 47 L C 0.273 177.164 176.870 0.035 0.000 0.984 47 L CA -0.600 54.254 54.840 0.022 0.000 0.819 47 L CB 2.435 44.504 42.059 0.017 0.000 1.330 47 L HN -0.080 nan 8.230 nan 0.000 0.410 48 S N -1.030 114.701 115.700 0.051 0.000 2.414 48 S HA -0.068 4.397 4.470 -0.007 0.000 0.227 48 S C 0.163 174.840 174.600 0.128 0.000 1.022 48 S CA 0.819 59.062 58.200 0.071 0.000 0.958 48 S CB -0.197 63.040 63.200 0.061 0.000 0.797 48 S HN 0.573 nan 8.310 nan 0.000 0.493 49 H N 0.840 119.917 119.070 0.012 0.000 2.638 49 H HA 0.632 5.184 4.556 -0.007 0.000 0.317 49 H C -1.358 173.992 175.328 0.037 0.000 1.006 49 H CA -0.614 55.447 56.048 0.023 0.000 1.222 49 H CB 0.565 30.333 29.762 0.009 0.000 1.419 49 H HN -0.134 nan 8.280 nan 0.000 0.489 50 V N 6.587 126.363 119.914 -0.230 0.000 2.656 50 V HA 0.538 4.653 4.120 -0.007 0.000 0.307 50 V C -0.327 175.668 176.094 -0.165 0.000 1.051 50 V CA -0.603 61.598 62.300 -0.165 0.000 0.893 50 V CB 1.715 33.531 31.823 -0.011 0.000 0.999 50 V HN 0.712 nan 8.190 nan 0.000 0.426 51 V N 2.664 122.516 119.914 -0.103 0.000 3.158 51 V HA 0.931 5.046 4.120 -0.007 0.000 0.311 51 V C -1.026 175.100 176.094 0.053 0.000 1.181 51 V CA -0.912 61.371 62.300 -0.027 0.000 1.054 51 V CB 2.192 33.984 31.823 -0.053 0.000 1.085 51 V HN 0.788 nan 8.190 nan 0.000 0.446 52 V N 1.441 121.360 119.914 0.008 0.000 2.709 52 V HA 0.537 4.653 4.120 -0.007 0.000 0.308 52 V C -0.747 175.257 176.094 -0.149 0.000 1.062 52 V CA -0.496 61.766 62.300 -0.063 0.000 0.901 52 V CB 1.639 33.309 31.823 -0.255 0.000 1.003 52 V HN 1.197 nan 8.190 nan 0.000 0.425 53 N N 5.065 123.682 118.700 -0.139 0.000 2.426 53 N HA 0.712 5.448 4.740 -0.007 0.000 0.257 53 N C -0.665 174.642 175.510 -0.338 0.000 1.002 53 N CA 0.183 53.126 53.050 -0.178 0.000 0.942 53 N CB 1.495 39.930 38.487 -0.086 0.000 1.112 53 N HN 0.993 nan 8.380 nan 0.000 0.499 54 A N 3.623 126.185 122.820 -0.430 0.000 2.520 54 A HA 0.375 4.691 4.320 -0.007 0.000 0.298 54 A C -0.457 176.895 177.584 -0.387 0.000 1.051 54 A CA -0.758 50.913 52.037 -0.611 0.000 0.690 54 A CB 1.367 19.573 19.000 -1.322 0.000 1.281 54 A HN 0.809 nan 8.150 nan 0.000 0.402 55 N N 0.186 118.702 118.700 -0.307 0.000 2.171 55 N HA 0.139 4.875 4.740 -0.007 0.000 0.212 55 N C -0.266 175.129 175.510 -0.192 0.000 1.184 55 N CA 0.364 53.291 53.050 -0.206 0.000 0.888 55 N CB 0.826 39.215 38.487 -0.165 0.000 1.038 55 N HN 0.645 nan 8.380 nan 0.000 0.517 56 R N -0.543 119.829 120.500 -0.214 0.000 2.795 56 R HA 0.329 4.664 4.340 -0.007 0.000 0.275 56 R C -0.584 175.651 176.300 -0.107 0.000 0.981 56 R CA -0.648 55.293 56.100 -0.264 0.000 0.917 56 R CB 1.310 31.396 30.300 -0.357 0.000 1.202 56 R HN 0.206 nan 8.270 nan 0.000 0.469 57 H N 0.263 119.375 119.070 0.070 0.000 2.741 57 H HA -0.186 4.366 4.556 -0.006 0.000 0.305 57 H C 0.589 176.027 175.328 0.184 0.000 1.169 57 H CA 0.330 56.451 56.048 0.122 0.000 1.144 57 H CB -1.221 28.629 29.762 0.147 0.000 1.397 57 H HN 0.617 nan 8.280 nan 0.000 0.409 58 Q N 0.083 119.971 119.800 0.146 0.000 2.135 58 Q HA -0.160 4.176 4.340 -0.007 0.000 0.204 58 Q C 2.604 178.683 176.000 0.132 0.000 0.981 58 Q CA 2.194 58.058 55.803 0.102 0.000 0.856 58 Q CB -0.045 28.689 28.738 -0.006 0.000 0.902 58 Q HN 0.865 nan 8.270 nan 0.000 0.425 59 E N 0.820 121.086 120.200 0.110 0.000 2.118 59 E HA -0.173 4.172 4.350 -0.007 0.000 0.195 59 E C 1.712 178.371 176.600 0.098 0.000 0.992 59 E CA 1.546 58.000 56.400 0.090 0.000 0.804 59 E CB -0.681 29.062 29.700 0.072 0.000 0.741 59 E HN 0.299 nan 8.360 nan 0.000 0.458 60 I N -0.335 120.301 120.570 0.110 0.000 2.202 60 I HA -0.145 4.020 4.170 -0.007 0.000 0.242 60 I C 2.476 178.615 176.117 0.036 0.000 1.091 60 I CA 1.129 62.455 61.300 0.044 0.000 1.368 60 I CB -1.455 36.530 38.000 -0.025 0.000 1.058 60 I HN 0.326 nan 8.210 nan 0.000 0.410 61 Y N 1.682 121.985 120.300 0.005 0.000 2.274 61 Y HA -0.210 4.336 4.550 -0.007 0.000 0.290 61 Y C 2.728 178.641 175.900 0.022 0.000 1.145 61 Y CA 1.272 59.298 58.100 -0.123 0.000 1.203 61 Y CB -0.550 37.645 38.460 -0.442 0.000 0.984 61 Y HN 0.317 nan 8.280 nan 0.000 0.533 62 Q N -0.589 119.310 119.800 0.165 0.000 2.437 62 Q HA -0.087 4.249 4.340 -0.007 0.000 0.210 62 Q C 2.434 178.520 176.000 0.143 0.000 0.972 62 Q CA 0.647 56.530 55.803 0.133 0.000 0.903 62 Q CB -0.209 28.582 28.738 0.089 0.000 0.967 62 Q HN 0.532 nan 8.270 nan 0.000 0.486 63 A N 1.459 124.368 122.820 0.148 0.000 1.940 63 A HA -0.180 4.135 4.320 -0.007 0.000 0.219 63 A C 2.167 179.823 177.584 0.120 0.000 1.176 63 A CA 1.762 53.867 52.037 0.114 0.000 0.631 63 A CB -0.407 18.647 19.000 0.089 0.000 0.814 63 A HN 0.411 nan 8.150 nan 0.000 0.446 64 S N -1.996 113.816 115.700 0.186 0.000 2.671 64 S HA 0.409 4.875 4.470 -0.007 0.000 0.220 64 S C 1.256 175.933 174.600 0.129 0.000 0.951 64 S CA 0.905 59.183 58.200 0.130 0.000 0.932 64 S CB -0.302 62.948 63.200 0.084 0.000 0.777 64 S HN 1.915 nan 8.310 nan 0.000 0.508 65 G N 0.649 109.531 108.800 0.138 0.000 2.157 65 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.248 65 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.248 65 G C -0.094 174.883 174.900 0.128 0.000 0.979 65 G CA 0.180 45.346 45.100 0.110 0.000 0.650 65 G HN 0.525 nan 8.290 nan 0.000 0.529 66 L N 0.115 121.448 121.223 0.183 0.000 2.379 66 L HA 0.456 4.791 4.340 -0.007 0.000 0.269 66 L C 1.065 178.013 176.870 0.130 0.000 1.084 66 L CA -0.929 54.015 54.840 0.173 0.000 0.802 66 L CB 1.234 43.452 42.059 0.264 0.000 1.175 66 L HN 0.130 nan 8.230 nan 0.000 0.448 67 K N 1.297 121.757 120.400 0.100 0.000 2.447 67 K HA 0.201 4.517 4.320 -0.007 0.000 0.281 67 K C -1.070 175.547 176.600 0.027 0.000 1.031 67 K CA -0.292 56.037 56.287 0.071 0.000 1.019 67 K CB 0.698 33.252 32.500 0.089 0.000 0.918 67 K HN 0.308 nan 8.250 nan 0.000 0.476 68 V N 7.071 126.985 119.914 -0.000 0.000 2.370 68 V HA 0.309 4.424 4.120 -0.007 0.000 0.279 68 V C 0.096 176.151 176.094 -0.065 0.000 1.029 68 V CA -0.665 61.594 62.300 -0.068 0.000 0.870 68 V CB 1.064 32.840 31.823 -0.079 0.000 0.984 68 V HN 0.655 nan 8.190 nan 0.000 0.451 69 I N 4.731 125.249 120.570 -0.086 0.000 2.339 69 I HA 0.421 4.587 4.170 -0.007 0.000 0.290 69 I C 0.262 176.316 176.117 -0.106 0.000 0.994 69 I CA -0.345 60.914 61.300 -0.067 0.000 1.191 69 I CB 1.459 39.439 38.000 -0.033 0.000 1.343 69 I HN 0.620 nan 8.210 nan 0.000 0.458 70 E N 4.488 124.633 120.200 -0.092 0.000 2.222 70 E HA 0.261 4.607 4.350 -0.007 0.000 0.272 70 E C -1.146 175.398 176.600 -0.092 0.000 0.982 70 E CA -0.949 55.386 56.400 -0.108 0.000 0.842 70 E CB 1.323 30.965 29.700 -0.097 0.000 1.144 70 E HN 0.396 nan 8.360 nan 0.000 0.397 71 D N 1.349 121.688 120.400 -0.103 0.000 2.399 71 D HA 0.002 4.638 4.640 -0.007 0.000 0.241 71 D C 0.086 176.331 176.300 -0.092 0.000 1.133 71 D CA 0.050 53.994 54.000 -0.094 0.000 0.890 71 D CB 0.742 41.481 40.800 -0.101 0.000 1.201 71 D HN 0.354 nan 8.370 nan 0.000 0.432 72 S N 1.329 116.976 115.700 -0.087 0.000 2.566 72 S HA -0.035 4.431 4.470 -0.007 0.000 0.280 72 S C 1.515 176.028 174.600 -0.144 0.000 1.343 72 S CA -0.775 57.365 58.200 -0.099 0.000 1.036 72 S CB 0.427 63.576 63.200 -0.084 0.000 0.866 72 S HN 0.564 nan 8.310 nan 0.000 0.526 73 L N 0.479 121.620 121.223 -0.136 0.000 2.549 73 L HA 0.081 4.417 4.340 -0.007 0.000 0.229 73 L C 2.110 178.847 176.870 -0.221 0.000 1.158 73 L CA 1.492 56.242 54.840 -0.149 0.000 0.842 73 L CB -1.423 40.570 42.059 -0.110 0.000 0.952 73 L HN 0.853 nan 8.230 nan 0.000 0.452 74 A N 0.815 123.440 122.820 -0.325 0.000 2.024 74 A HA -0.283 4.033 4.320 -0.007 0.000 0.220 74 A C 1.143 178.348 177.584 -0.632 0.000 1.164 74 A CA 1.386 53.066 52.037 -0.595 0.000 0.643 74 A CB -0.707 17.679 19.000 -1.023 0.000 0.806 74 A HN 0.787 nan 8.150 nan 0.000 0.451 75 D N -3.025 117.128 120.400 -0.412 0.000 2.689 75 D HA -0.180 4.456 4.640 -0.007 0.000 0.237 75 D C -0.772 175.395 176.300 -0.220 0.000 1.148 75 D CA 0.478 54.324 54.000 -0.255 0.000 0.656 75 D CB -1.892 38.800 40.800 -0.181 0.000 1.050 75 D HN 0.441 nan 8.370 nan 0.000 0.426 76 Y N -0.143 120.109 120.300 -0.080 0.000 2.379 76 Y HA 0.355 4.901 4.550 -0.006 0.000 0.337 76 Y C -1.188 174.659 175.900 -0.088 0.000 1.238 76 Y CA -1.680 56.369 58.100 -0.085 0.000 1.405 76 Y CB -0.009 38.394 38.460 -0.094 0.000 1.310 76 Y HN 0.078 nan 8.280 nan 0.000 0.569 77 P HA 0.397 nan 4.420 nan 0.000 0.285 77 P C 0.011 177.302 177.300 -0.015 0.000 1.259 77 P CA 0.127 63.237 63.100 0.017 0.000 0.794 77 P CB 1.538 33.239 31.700 0.002 0.000 0.940 78 G N 4.426 113.205 108.800 -0.036 0.000 2.757 78 G HA2 -0.147 3.808 3.960 -0.007 0.000 0.638 78 G HA3 -0.147 3.808 3.960 -0.007 0.000 0.638 78 G C -2.252 172.597 174.900 -0.085 0.000 1.344 78 G CA -0.463 44.604 45.100 -0.055 0.000 0.855 78 G HN 0.290 nan 8.290 nan 0.000 0.537 79 P HA 0.042 nan 4.420 nan 0.000 0.220 79 P C 2.229 179.394 177.300 -0.224 0.000 1.148 79 P CA 0.954 63.964 63.100 -0.149 0.000 0.803 79 P CB 0.014 31.631 31.700 -0.140 0.000 0.782 80 L N -1.132 119.955 121.223 -0.226 0.000 2.191 80 L HA -0.147 4.189 4.340 -0.007 0.000 0.212 80 L C 2.397 179.100 176.870 -0.279 0.000 1.103 80 L CA 1.285 55.931 54.840 -0.324 0.000 0.769 80 L CB -1.040 40.814 42.059 -0.342 0.000 0.908 80 L HN -0.021 nan 8.230 nan 0.000 0.438 81 A N 0.353 123.075 122.820 -0.163 0.000 1.930 81 A HA -0.089 4.227 4.320 -0.007 0.000 0.217 81 A C 2.406 179.918 177.584 -0.120 0.000 1.175 81 A CA 1.632 53.625 52.037 -0.074 0.000 0.627 81 A CB -1.012 18.000 19.000 0.020 0.000 0.815 81 A HN 0.425 nan 8.150 nan 0.000 0.443 82 G N -0.839 107.860 108.800 -0.167 0.000 2.403 82 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.216 82 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.216 82 G C 1.631 176.390 174.900 -0.234 0.000 1.154 82 G CA 0.986 45.985 45.100 -0.169 0.000 0.784 82 G HN 0.441 nan 8.290 nan 0.000 0.538 83 M N -0.337 119.003 119.600 -0.433 0.000 2.080 83 M HA -0.031 4.445 4.480 -0.007 0.000 0.260 83 M C 2.456 178.554 176.300 -0.336 0.000 1.068 83 M CA 1.156 56.041 55.300 -0.692 0.000 1.109 83 M CB -0.389 31.608 32.600 -1.005 0.000 1.342 83 M HN 0.274 nan 8.290 nan 0.000 0.405 84 L N -0.062 120.995 121.223 -0.277 0.000 2.046 84 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 84 L C 2.406 179.204 176.870 -0.120 0.000 1.077 84 L CA 1.864 56.597 54.840 -0.179 0.000 0.747 84 L CB -0.695 41.276 42.059 -0.147 0.000 0.896 84 L HN 0.148 nan 8.230 nan 0.000 0.432 85 S N -1.200 114.440 115.700 -0.100 0.000 2.383 85 S HA -0.158 4.308 4.470 -0.007 0.000 0.229 85 S C 1.943 176.500 174.600 -0.072 0.000 1.030 85 S CA 1.391 59.550 58.200 -0.069 0.000 1.002 85 S CB -0.386 62.773 63.200 -0.069 0.000 0.829 85 S HN 0.359 nan 8.310 nan 0.000 0.467 86 V N 2.182 122.044 119.914 -0.087 0.000 2.307 86 V HA -0.169 3.946 4.120 -0.007 0.000 0.245 86 V C 2.221 178.191 176.094 -0.206 0.000 1.045 86 V CA 1.667 63.914 62.300 -0.087 0.000 1.024 86 V CB -0.643 31.181 31.823 0.001 0.000 0.651 86 V HN 0.493 nan 8.190 nan 0.000 0.449 87 M N -0.681 118.710 119.600 -0.348 0.000 2.202 87 M HA -0.250 4.226 4.480 -0.007 0.000 0.262 87 M C 2.221 178.473 176.300 -0.079 0.000 1.063 87 M CA 1.746 56.831 55.300 -0.359 0.000 1.097 87 M CB -0.501 31.923 32.600 -0.293 0.000 1.382 87 M HN 0.386 nan 8.290 nan 0.000 0.413 88 Q N -0.111 119.653 119.800 -0.060 0.000 2.369 88 Q HA -0.114 4.222 4.340 -0.007 0.000 0.206 88 Q C 1.193 177.202 176.000 0.015 0.000 0.963 88 Q CA 0.859 56.656 55.803 -0.010 0.000 0.894 88 Q CB 0.158 28.887 28.738 -0.015 0.000 0.965 88 Q HN 0.638 nan 8.270 nan 0.000 0.475 89 Q N -0.651 119.160 119.800 0.020 0.000 2.189 89 Q HA 0.141 4.477 4.340 -0.007 0.000 0.223 89 Q C -0.482 175.577 176.000 0.098 0.000 0.828 89 Q CA 0.063 55.892 55.803 0.044 0.000 0.967 89 Q CB 1.222 29.974 28.738 0.023 0.000 1.139 89 Q HN 0.051 nan 8.270 nan 0.000 0.497 90 E N 0.427 120.719 120.200 0.154 0.000 2.272 90 E HA 0.542 4.887 4.350 -0.007 0.000 0.269 90 E C -1.100 175.689 176.600 0.314 0.000 0.877 90 E CA -0.418 56.145 56.400 0.271 0.000 0.755 90 E CB 2.095 32.069 29.700 0.456 0.000 1.192 90 E HN 0.162 nan 8.360 nan 0.000 0.422 91 A N 1.069 124.015 122.820 0.211 0.000 2.259 91 A HA 0.808 5.123 4.320 -0.007 0.000 0.278 91 A C 0.477 178.121 177.584 0.100 0.000 1.107 91 A CA 0.477 52.598 52.037 0.140 0.000 0.828 91 A CB 0.291 19.328 19.000 0.062 0.000 1.111 91 A HN 0.769 nan 8.150 nan 0.000 0.498 92 G N -0.924 107.894 108.800 0.029 0.000 2.697 92 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.686 92 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.686 92 G C -0.158 174.639 174.900 -0.171 0.000 1.179 92 G CA 0.129 45.179 45.100 -0.082 0.000 0.765 92 G HN 0.708 nan 8.290 nan 0.000 0.649 93 E N -0.660 119.442 120.200 -0.163 0.000 2.340 93 E HA 0.165 4.510 4.350 -0.007 0.000 0.194 93 E C 0.070 176.393 176.600 -0.462 0.000 0.996 93 E CA 0.580 56.846 56.400 -0.224 0.000 0.869 93 E CB 0.420 30.043 29.700 -0.128 0.000 0.835 93 E HN 0.494 nan 8.360 nan 0.000 0.493 94 W N -0.382 120.723 121.300 -0.324 0.000 2.936 94 W HA 0.468 5.124 4.660 -0.007 0.000 0.338 94 W C -0.993 175.136 176.519 -0.651 0.000 1.121 94 W CA -0.688 56.497 57.345 -0.268 0.000 1.209 94 W CB 1.106 30.483 29.460 -0.139 0.000 1.420 94 W HN -0.227 nan 8.180 nan 0.000 0.516 95 F N 3.048 123.081 119.950 0.139 0.000 2.540 95 F HA 0.519 5.042 4.527 -0.006 0.000 0.317 95 F C -0.564 175.109 175.800 -0.212 0.000 1.104 95 F CA -1.155 56.726 58.000 -0.198 0.000 0.913 95 F CB 1.540 40.187 39.000 -0.588 0.000 1.170 95 F HN -0.047 nan 8.300 nan 0.000 0.450 96 L N 4.548 125.712 121.223 -0.098 0.000 2.295 96 L HA 0.581 4.917 4.340 -0.007 0.000 0.281 96 L C -1.434 175.372 176.870 -0.106 0.000 1.018 96 L CA -0.411 54.413 54.840 -0.026 0.000 0.841 96 L CB -0.263 41.810 42.059 0.024 0.000 1.218 96 L HN 0.335 nan 8.230 nan 0.000 0.424 97 F N 4.092 124.150 119.950 0.180 0.000 2.375 97 F HA 0.560 5.083 4.527 -0.007 0.000 0.333 97 F C 0.598 176.458 175.800 0.101 0.000 1.104 97 F CA -0.056 58.019 58.000 0.125 0.000 1.149 97 F CB 1.251 40.306 39.000 0.093 0.000 1.190 97 F HN 0.545 nan 8.300 nan 0.000 0.533 98 C N 5.659 125.129 119.300 0.284 0.000 2.891 98 C HA 0.552 5.008 4.460 -0.007 0.000 0.342 98 C C -2.570 172.519 174.990 0.165 0.000 1.126 98 C CA -1.826 57.305 59.018 0.189 0.000 1.322 98 C CB 1.615 29.435 27.740 0.134 0.000 1.763 98 C HN 0.592 nan 8.230 nan 0.000 0.491 99 P HA 0.152 nan 4.420 nan 0.000 0.272 99 P C 0.807 178.173 177.300 0.111 0.000 1.240 99 P CA 0.045 63.208 63.100 0.105 0.000 0.791 99 P CB 0.311 32.061 31.700 0.083 0.000 0.978 100 C N -1.183 118.191 119.300 0.124 0.000 2.539 100 C HA 0.083 4.538 4.460 -0.007 0.000 0.271 100 C C 1.132 176.186 174.990 0.106 0.000 1.412 100 C CA 0.352 59.475 59.018 0.175 0.000 1.729 100 C CB -2.056 25.834 27.740 0.249 0.000 1.739 100 C HN 0.534 nan 8.230 nan 0.000 0.570 101 D N 0.306 120.735 120.400 0.048 0.000 2.440 101 D HA 0.072 4.707 4.640 -0.007 0.000 0.216 101 D C 0.478 176.724 176.300 -0.089 0.000 1.150 101 D CA 0.249 54.241 54.000 -0.014 0.000 0.832 101 D CB -0.646 40.161 40.800 0.012 0.000 0.992 101 D HN 0.570 nan 8.370 nan 0.000 0.502 102 T N -1.389 113.109 114.554 -0.093 0.000 3.331 102 T HA 0.336 4.681 4.350 -0.007 0.000 0.381 102 T C -1.987 172.551 174.700 -0.269 0.000 1.656 102 T CA -1.425 60.581 62.100 -0.157 0.000 1.453 102 T CB 1.645 70.491 68.868 -0.037 0.000 1.066 102 T HN -0.188 nan 8.240 nan 0.000 0.655 103 P HA -0.011 nan 4.420 nan 0.000 0.233 103 P C -0.033 176.923 177.300 -0.574 0.000 1.167 103 P CA 0.432 63.177 63.100 -0.591 0.000 0.770 103 P CB -0.102 31.023 31.700 -0.959 0.000 0.837 104 Y N 0.488 120.642 120.300 -0.244 0.000 2.607 104 Y HA 0.255 4.801 4.550 -0.007 0.000 0.266 104 Y C 1.464 177.180 175.900 -0.307 0.000 1.178 104 Y CA -1.760 56.194 58.100 -0.243 0.000 1.226 104 Y CB -1.101 37.184 38.460 -0.292 0.000 1.144 104 Y HN -0.086 nan 8.280 nan 0.000 0.528 105 I N 0.914 121.345 120.570 -0.231 0.000 2.815 105 I HA 0.179 4.344 4.170 -0.007 0.000 0.291 105 I C -2.212 173.790 176.117 -0.191 0.000 1.209 105 I CA -1.782 59.298 61.300 -0.366 0.000 1.431 105 I CB 0.209 38.077 38.000 -0.219 0.000 1.351 105 I HN -0.092 nan 8.210 nan 0.000 0.585 106 P HA 0.303 nan 4.420 nan 0.000 0.281 106 P C -2.342 175.004 177.300 0.076 0.000 1.264 106 P CA -1.799 61.318 63.100 0.027 0.000 0.824 106 P CB 0.641 32.494 31.700 0.254 0.000 1.092 107 P HA -0.032 nan 4.420 nan 0.000 0.245 107 P C 0.370 177.736 177.300 0.109 0.000 1.212 107 P CA 1.047 64.192 63.100 0.074 0.000 0.774 107 P CB -0.116 31.612 31.700 0.047 0.000 0.999 108 D N -1.170 119.345 120.400 0.192 0.000 2.463 108 D HA 0.003 4.638 4.640 -0.007 0.000 0.224 108 D C 1.457 177.939 176.300 0.304 0.000 1.174 108 D CA -0.509 53.619 54.000 0.213 0.000 0.829 108 D CB -0.598 40.337 40.800 0.225 0.000 0.993 108 D HN -0.036 nan 8.370 nan 0.000 0.497 109 L N 1.548 122.929 121.223 0.263 0.000 1.970 109 L HA -0.053 4.282 4.340 -0.007 0.000 0.212 109 L C 2.288 179.288 176.870 0.216 0.000 1.071 109 L CA 2.420 57.404 54.840 0.240 0.000 0.751 109 L CB -0.927 41.181 42.059 0.082 0.000 0.889 109 L HN 0.118 nan 8.230 nan 0.000 0.432 110 A N -0.671 122.223 122.820 0.123 0.000 1.902 110 A HA -0.060 4.255 4.320 -0.007 0.000 0.217 110 A C 2.429 180.055 177.584 0.070 0.000 1.181 110 A CA 1.889 53.970 52.037 0.074 0.000 0.623 110 A CB -1.241 17.777 19.000 0.030 0.000 0.818 110 A HN 0.621 nan 8.150 nan 0.000 0.443 111 A N -0.256 122.614 122.820 0.083 0.000 1.902 111 A HA -0.169 4.147 4.320 -0.007 0.000 0.217 111 A C 2.260 179.894 177.584 0.083 0.000 1.181 111 A CA 1.852 53.925 52.037 0.060 0.000 0.623 111 A CB -0.469 18.562 19.000 0.051 0.000 0.818 111 A HN 0.563 nan 8.150 nan 0.000 0.443 112 R N -0.440 120.137 120.500 0.127 0.000 2.073 112 R HA 0.023 4.359 4.340 -0.007 0.000 0.229 112 R C 1.976 178.351 176.300 0.126 0.000 1.120 112 R CA 1.227 57.366 56.100 0.065 0.000 0.967 112 R CB -0.385 29.848 30.300 -0.111 0.000 0.862 112 R HN 0.497 nan 8.270 nan 0.000 0.436 113 L N 0.976 122.338 121.223 0.232 0.000 2.046 113 L HA -0.214 4.121 4.340 -0.007 0.000 0.208 113 L C 2.579 179.465 176.870 0.026 0.000 1.077 113 L CA 1.634 56.564 54.840 0.150 0.000 0.747 113 L CB -0.725 41.417 42.059 0.139 0.000 0.896 113 L HN 0.453 nan 8.230 nan 0.000 0.432 114 N N -0.713 117.978 118.700 -0.015 0.000 2.120 114 N HA -0.278 4.457 4.740 -0.007 0.000 0.188 114 N C 2.063 177.542 175.510 -0.051 0.000 1.024 114 N CA 1.149 54.128 53.050 -0.119 0.000 0.852 114 N CB -0.101 38.296 38.487 -0.151 0.000 1.003 114 N HN 0.439 nan 8.380 nan 0.000 0.424 115 H N 0.193 119.222 119.070 -0.068 0.000 2.421 115 H HA -0.013 4.539 4.556 -0.007 0.000 0.298 115 H C 0.792 176.097 175.328 -0.039 0.000 1.087 115 H CA 1.172 57.187 56.048 -0.054 0.000 1.330 115 H CB 0.431 30.163 29.762 -0.049 0.000 1.388 115 H HN 0.323 nan 8.280 nan 0.000 0.526 116 Q N 0.320 120.164 119.800 0.074 0.000 2.247 116 Q HA 0.041 4.377 4.340 -0.007 0.000 0.204 116 Q C 2.084 178.150 176.000 0.109 0.000 0.872 116 Q CA -0.099 55.749 55.803 0.075 0.000 0.951 116 Q CB 0.309 29.106 28.738 0.098 0.000 1.099 116 Q HN 0.460 nan 8.270 nan 0.000 0.501 117 R N 1.759 122.273 120.500 0.023 0.000 2.092 117 R HA -0.082 4.253 4.340 -0.007 0.000 0.231 117 R C 0.062 176.454 176.300 0.153 0.000 1.119 117 R CA 0.841 56.964 56.100 0.038 0.000 0.970 117 R CB 0.110 30.375 30.300 -0.058 0.000 0.864 117 R HN 0.014 nan 8.270 nan 0.000 0.440 118 K N 0.753 121.184 120.400 0.053 0.000 3.278 118 K HA -0.226 4.089 4.320 -0.007 0.000 0.270 118 K C -0.660 175.981 176.600 0.069 0.000 0.955 118 K CA 0.934 57.238 56.287 0.029 0.000 0.723 118 K CB -1.359 31.137 32.500 -0.006 0.000 1.382 118 K HN 0.561 nan 8.250 nan 0.000 0.461 119 D N -3.476 116.969 120.400 0.074 0.000 2.946 119 D HA -0.227 4.409 4.640 -0.007 0.000 0.202 119 D C 0.174 176.560 176.300 0.144 0.000 1.068 119 D CA 1.593 55.654 54.000 0.100 0.000 1.011 119 D CB -0.677 40.161 40.800 0.063 0.000 1.105 119 D HN 0.718 nan 8.370 nan 0.000 0.425 120 A N 0.501 123.428 122.820 0.178 0.000 2.371 120 A HA 0.497 4.813 4.320 -0.007 0.000 0.257 120 A C -1.066 176.654 177.584 0.227 0.000 1.089 120 A CA -0.604 51.543 52.037 0.183 0.000 0.794 120 A CB 0.559 19.679 19.000 0.200 0.000 1.029 120 A HN 0.029 nan 8.150 nan 0.000 0.488 121 P HA 0.117 nan 4.420 nan 0.000 0.245 121 P C -0.356 177.093 177.300 0.247 0.000 1.206 121 P CA 0.597 63.811 63.100 0.191 0.000 0.781 121 P CB 0.102 31.843 31.700 0.067 0.000 0.994 122 V N 0.189 120.238 119.914 0.225 0.000 2.851 122 V HA 0.406 4.522 4.120 -0.007 0.000 0.307 122 V C -0.238 175.937 176.094 0.135 0.000 1.129 122 V CA -1.001 61.455 62.300 0.260 0.000 0.932 122 V CB 2.424 34.411 31.823 0.274 0.000 1.024 122 V HN -0.066 nan 8.190 nan 0.000 0.426 123 V N 0.562 120.550 119.914 0.123 0.000 3.007 123 V HA 0.963 5.078 4.120 -0.007 0.000 0.311 123 V C -1.214 174.967 176.094 0.145 0.000 1.120 123 V CA -0.740 61.484 62.300 -0.127 0.000 0.980 123 V CB 1.862 33.481 31.823 -0.339 0.000 1.033 123 V HN 1.256 nan 8.190 nan 0.000 0.429 124 W N 0.899 122.196 121.300 -0.006 0.000 3.047 124 W HA 0.892 5.548 4.660 -0.006 0.000 0.341 124 W C -1.685 174.842 176.519 0.013 0.000 1.225 124 W CA -1.417 55.942 57.345 0.023 0.000 1.150 124 W CB 1.013 30.499 29.460 0.044 0.000 1.470 124 W HN 0.486 nan 8.180 nan 0.000 0.578 125 V N 3.006 123.000 119.914 0.133 0.000 2.498 125 V HA 0.165 4.281 4.120 -0.007 0.000 0.279 125 V C -0.176 175.978 176.094 0.099 0.000 1.048 125 V CA -0.164 62.050 62.300 -0.143 0.000 0.967 125 V CB 0.388 31.766 31.823 -0.741 0.000 0.988 125 V HN 0.639 nan 8.190 nan 0.000 0.473 126 H N 4.563 123.634 119.070 0.000 0.000 2.505 126 H HA 0.307 4.859 4.556 -0.007 0.000 0.338 126 H C -0.199 175.156 175.328 0.044 0.000 1.057 126 H CA -0.727 55.382 56.048 0.100 0.000 1.202 126 H CB 2.039 31.859 29.762 0.097 0.000 1.466 126 H HN 0.844 nan 8.280 nan 0.000 0.499 127 D N 2.393 122.760 120.400 -0.055 0.000 2.340 127 D HA 0.142 4.778 4.640 -0.007 0.000 0.217 127 D C 1.432 177.856 176.300 0.206 0.000 1.081 127 D CA 0.544 54.584 54.000 0.068 0.000 0.842 127 D CB 0.420 41.270 40.800 0.083 0.000 0.934 127 D HN 0.878 nan 8.370 nan 0.000 0.511 128 G N -0.858 108.152 108.800 0.349 0.000 2.284 128 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.216 128 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.216 128 G C 1.001 176.108 174.900 0.345 0.000 1.009 128 G CA 0.369 45.687 45.100 0.363 0.000 0.625 128 G HN 0.332 nan 8.290 nan 0.000 0.501 129 E N 0.078 120.378 120.200 0.166 0.000 2.332 129 E HA 0.361 4.707 4.350 -0.007 0.000 0.202 129 E C 0.998 177.587 176.600 -0.018 0.000 0.877 129 E CA 1.394 57.861 56.400 0.111 0.000 0.979 129 E CB 0.295 30.050 29.700 0.092 0.000 0.969 129 E HN 1.045 nan 8.360 nan 0.000 0.495 130 R N -0.447 119.870 120.500 -0.303 0.000 2.710 130 R HA 0.442 4.778 4.340 -0.007 0.000 0.270 130 R C -1.319 174.632 176.300 -0.583 0.000 1.021 130 R CA -0.815 55.069 56.100 -0.361 0.000 0.889 130 R CB 0.904 31.077 30.300 -0.212 0.000 1.243 130 R HN -0.053 nan 8.270 nan 0.000 0.464 131 D N 1.504 121.761 120.400 -0.238 0.000 2.382 131 D HA 0.108 4.743 4.640 -0.007 0.000 0.245 131 D C -0.388 175.838 176.300 -0.123 0.000 1.120 131 D CA 0.323 54.355 54.000 0.055 0.000 0.890 131 D CB 0.778 41.716 40.800 0.230 0.000 1.201 131 D HN 0.449 nan 8.370 nan 0.000 0.433 132 H N 1.975 121.080 119.070 0.059 0.000 2.418 132 H HA 0.158 4.710 4.556 -0.007 0.000 0.238 132 H C -1.628 173.709 175.328 0.015 0.000 1.403 132 H CA -1.469 54.578 56.048 -0.002 0.000 1.419 132 H CB 1.437 31.173 29.762 -0.044 0.000 1.463 132 H HN 0.231 nan 8.280 nan 0.000 0.515 133 P HA -0.073 nan 4.420 nan 0.000 0.237 133 P C 1.387 178.637 177.300 -0.084 0.000 1.178 133 P CA 0.738 63.637 63.100 -0.335 0.000 0.766 133 P CB 0.013 31.348 31.700 -0.609 0.000 0.876 134 T N -3.553 111.000 114.554 -0.002 0.000 3.107 134 T HA 0.195 4.541 4.350 -0.007 0.000 0.249 134 T C 0.847 175.635 174.700 0.147 0.000 1.096 134 T CA -0.063 62.058 62.100 0.036 0.000 1.012 134 T CB -0.614 68.255 68.868 0.001 0.000 0.977 134 T HN 0.009 nan 8.240 nan 0.000 0.527 135 I N 2.511 123.188 120.570 0.178 0.000 2.313 135 I HA 0.617 4.782 4.170 -0.007 0.000 0.286 135 I C 0.026 176.276 176.117 0.221 0.000 1.091 135 I CA -0.748 60.659 61.300 0.179 0.000 1.216 135 I CB 0.409 38.464 38.000 0.092 0.000 1.434 135 I HN 0.246 nan 8.210 nan 0.000 0.487 136 A N 6.206 129.202 122.820 0.292 0.000 2.455 136 A HA 0.727 5.043 4.320 -0.007 0.000 0.300 136 A C -1.392 176.406 177.584 0.356 0.000 1.040 136 A CA -0.527 51.724 52.037 0.355 0.000 0.697 136 A CB 1.814 21.046 19.000 0.387 0.000 1.265 136 A HN 0.537 nan 8.150 nan 0.000 0.407 137 L N 3.142 124.548 121.223 0.305 0.000 2.265 137 L HA 0.744 5.079 4.340 -0.007 0.000 0.289 137 L C -1.187 175.966 176.870 0.471 0.000 1.033 137 L CA -0.141 54.888 54.840 0.316 0.000 0.814 137 L CB 1.308 43.474 42.059 0.178 0.000 1.203 137 L HN 0.428 nan 8.230 nan 0.000 0.423 138 V N 5.672 125.918 119.914 0.553 0.000 2.588 138 V HA 0.431 4.547 4.120 -0.007 0.000 0.304 138 V C -0.071 176.187 176.094 0.272 0.000 1.042 138 V CA -0.840 61.743 62.300 0.472 0.000 0.877 138 V CB 1.705 33.850 31.823 0.537 0.000 0.996 138 V HN 0.848 nan 8.190 nan 0.000 0.425 139 N N 2.734 121.305 118.700 -0.215 0.000 2.513 139 N HA 0.178 4.914 4.740 -0.007 0.000 0.274 139 N C 1.180 176.510 175.510 -0.300 0.000 1.189 139 N CA -0.486 52.012 53.050 -0.920 0.000 0.975 139 N CB 1.466 39.275 38.487 -1.129 0.000 1.157 139 N HN 0.649 nan 8.380 nan 0.000 0.465 140 R N 2.736 123.065 120.500 -0.285 0.000 2.153 140 R HA -0.209 4.127 4.340 -0.007 0.000 0.252 140 R C 1.789 178.062 176.300 -0.045 0.000 1.158 140 R CA 2.313 58.382 56.100 -0.051 0.000 0.975 140 R CB -0.622 29.622 30.300 -0.094 0.000 0.871 140 R HN 0.709 nan 8.270 nan 0.000 0.450 141 A N -0.016 122.738 122.820 -0.109 0.000 2.125 141 A HA -0.091 4.225 4.320 -0.007 0.000 0.219 141 A C 1.734 179.318 177.584 0.001 0.000 1.156 141 A CA 1.086 53.093 52.037 -0.051 0.000 0.671 141 A CB -0.358 18.603 19.000 -0.065 0.000 0.794 141 A HN 0.286 nan 8.150 nan 0.000 0.459 142 I N -0.011 120.576 120.570 0.029 0.000 2.928 142 I HA -0.120 4.046 4.170 -0.007 0.000 0.266 142 I C 2.148 178.329 176.117 0.106 0.000 1.234 142 I CA 1.003 62.370 61.300 0.112 0.000 1.483 142 I CB -1.221 36.886 38.000 0.178 0.000 1.097 142 I HN 0.606 nan 8.210 nan 0.000 0.455 143 E N 1.725 121.956 120.200 0.051 0.000 2.038 143 E HA -0.219 4.126 4.350 -0.007 0.000 0.195 143 E C -0.649 175.961 176.600 0.017 0.000 1.000 143 E CA 1.759 58.169 56.400 0.016 0.000 0.803 143 E CB -0.614 29.093 29.700 0.012 0.000 0.750 143 E HN 0.243 nan 8.360 nan 0.000 0.448 144 P HA -0.114 nan 4.420 nan 0.000 0.218 144 P C 1.472 178.805 177.300 0.056 0.000 1.149 144 P CA 0.768 63.886 63.100 0.031 0.000 0.817 144 P CB -0.043 31.673 31.700 0.028 0.000 0.785 145 L N -1.133 120.151 121.223 0.100 0.000 2.056 145 L HA -0.088 4.247 4.340 -0.007 0.000 0.207 145 L C 2.143 179.167 176.870 0.256 0.000 1.078 145 L CA 1.541 56.490 54.840 0.182 0.000 0.749 145 L CB -1.391 40.784 42.059 0.194 0.000 0.901 145 L HN -0.139 nan 8.230 nan 0.000 0.433 146 L N -1.060 120.235 121.223 0.120 0.000 2.046 146 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 146 L C 2.279 179.053 176.870 -0.159 0.000 1.077 146 L CA 1.702 56.390 54.840 -0.254 0.000 0.747 146 L CB -0.821 41.017 42.059 -0.369 0.000 0.896 146 L HN 0.372 nan 8.230 nan 0.000 0.432 147 L N -0.576 120.596 121.223 -0.085 0.000 2.056 147 L HA -0.181 4.155 4.340 -0.007 0.000 0.207 147 L C 2.433 179.247 176.870 -0.093 0.000 1.078 147 L CA 1.903 56.682 54.840 -0.101 0.000 0.749 147 L CB -0.769 41.270 42.059 -0.034 0.000 0.901 147 L HN 0.469 nan 8.230 nan 0.000 0.433 148 E N -1.751 118.446 120.200 -0.005 0.000 2.077 148 E HA -0.300 4.046 4.350 -0.007 0.000 0.193 148 E C 2.198 178.817 176.600 0.032 0.000 0.989 148 E CA 1.362 57.773 56.400 0.019 0.000 0.800 148 E CB -0.368 29.370 29.700 0.063 0.000 0.746 148 E HN 0.627 nan 8.360 nan 0.000 0.452 149 Y N 0.911 121.170 120.300 -0.068 0.000 2.145 149 Y HA -0.172 4.375 4.550 -0.006 0.000 0.286 149 Y C 1.928 177.701 175.900 -0.211 0.000 1.145 149 Y CA 1.634 59.690 58.100 -0.073 0.000 1.148 149 Y CB -0.075 38.410 38.460 0.041 0.000 0.981 149 Y HN 0.028 nan 8.280 nan 0.000 0.507 150 L N -0.314 120.762 121.223 -0.245 0.000 2.109 150 L HA -0.223 4.113 4.340 -0.007 0.000 0.207 150 L C 2.395 178.843 176.870 -0.703 0.000 1.086 150 L CA 1.339 55.810 54.840 -0.615 0.000 0.760 150 L CB -0.571 40.912 42.059 -0.959 0.000 0.910 150 L HN 0.264 nan 8.230 nan 0.000 0.437 151 Q N -0.171 119.342 119.800 -0.479 0.000 2.224 151 Q HA -0.134 4.202 4.340 -0.007 0.000 0.203 151 Q C 2.242 178.171 176.000 -0.118 0.000 0.970 151 Q CA 1.293 56.977 55.803 -0.198 0.000 0.865 151 Q CB -0.160 28.535 28.738 -0.071 0.000 0.922 151 Q HN 0.540 nan 8.270 nan 0.000 0.445 152 A N -0.059 122.667 122.820 -0.157 0.000 2.209 152 A HA 0.166 4.481 4.320 -0.007 0.000 0.212 152 A C 1.530 179.019 177.584 -0.159 0.000 1.158 152 A CA 0.984 52.941 52.037 -0.135 0.000 0.742 152 A CB -0.368 18.550 19.000 -0.136 0.000 0.790 152 A HN 0.481 nan 8.150 nan 0.000 0.472 153 G N -1.198 107.488 108.800 -0.189 0.000 2.157 153 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.239 153 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.239 153 G C -0.136 174.626 174.900 -0.229 0.000 0.982 153 G CA 0.214 45.224 45.100 -0.150 0.000 0.650 153 G HN 0.470 nan 8.290 nan 0.000 0.527 154 E N -0.421 119.526 120.200 -0.422 0.000 2.318 154 E HA 0.595 4.941 4.350 -0.007 0.000 0.265 154 E C 1.409 177.758 176.600 -0.419 0.000 1.069 154 E CA 0.098 56.146 56.400 -0.587 0.000 0.893 154 E CB 0.925 29.807 29.700 -1.363 0.000 1.076 154 E HN 0.691 nan 8.360 nan 0.000 0.414 155 R N -0.033 120.340 120.500 -0.212 0.000 2.612 155 R HA 0.237 4.573 4.340 -0.007 0.000 0.260 155 R C 0.206 176.570 176.300 0.107 0.000 0.943 155 R CA -0.384 55.698 56.100 -0.030 0.000 1.036 155 R CB 0.320 30.594 30.300 -0.044 0.000 1.520 155 R HN 0.092 nan 8.270 nan 0.000 0.563 156 R N 1.525 122.123 120.500 0.163 0.000 2.421 156 R HA 0.128 4.463 4.340 -0.007 0.000 0.305 156 R C 0.850 177.240 176.300 0.149 0.000 1.039 156 R CA -0.171 56.009 56.100 0.133 0.000 1.003 156 R CB 1.523 31.892 30.300 0.115 0.000 0.959 156 R HN -0.048 nan 8.270 nan 0.000 0.427 157 V N 3.815 123.740 119.914 0.018 0.000 2.255 157 V HA -0.257 3.859 4.120 -0.007 0.000 0.243 157 V C 2.308 178.335 176.094 -0.112 0.000 1.038 157 V CA 1.543 63.811 62.300 -0.054 0.000 1.008 157 V CB -0.288 31.467 31.823 -0.113 0.000 0.645 157 V HN 0.760 nan 8.190 nan 0.000 0.449 158 M N -0.258 119.242 119.600 -0.167 0.000 2.108 158 M HA -0.155 4.321 4.480 -0.007 0.000 0.261 158 M C 2.273 178.466 176.300 -0.179 0.000 1.066 158 M CA 1.685 56.826 55.300 -0.264 0.000 1.107 158 M CB -1.052 31.426 32.600 -0.204 0.000 1.356 158 M HN 0.283 nan 8.290 nan 0.000 0.406 159 V N -0.099 119.780 119.914 -0.059 0.000 2.332 159 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 159 V C 2.208 178.238 176.094 -0.107 0.000 1.055 159 V CA 1.945 64.236 62.300 -0.016 0.000 1.038 159 V CB -1.017 30.868 31.823 0.103 0.000 0.651 159 V HN 0.315 nan 8.190 nan 0.000 0.450 160 F N -0.025 119.738 119.950 -0.312 0.000 2.102 160 F HA -0.194 4.329 4.527 -0.007 0.000 0.298 160 F C 2.392 177.987 175.800 -0.341 0.000 1.105 160 F CA 1.761 59.399 58.000 -0.602 0.000 1.239 160 F CB -0.231 38.262 39.000 -0.845 0.000 0.991 160 F HN 0.026 nan 8.300 nan 0.000 0.474 161 M N 0.362 119.783 119.600 -0.298 0.000 2.149 161 M HA -0.182 4.294 4.480 -0.007 0.000 0.261 161 M C 2.227 178.415 176.300 -0.188 0.000 1.064 161 M CA 1.566 56.700 55.300 -0.277 0.000 1.102 161 M CB -1.298 31.002 32.600 -0.500 0.000 1.369 161 M HN 0.187 nan 8.290 nan 0.000 0.408 162 R N -0.379 120.015 120.500 -0.178 0.000 2.066 162 R HA -0.122 4.214 4.340 -0.007 0.000 0.232 162 R C 2.184 178.408 176.300 -0.127 0.000 1.131 162 R CA 1.055 57.128 56.100 -0.046 0.000 0.955 162 R CB -0.725 29.569 30.300 -0.010 0.000 0.851 162 R HN 0.216 nan 8.270 nan 0.000 0.432 163 L N 0.814 121.884 121.223 -0.255 0.000 2.127 163 L HA -0.105 4.231 4.340 -0.007 0.000 0.211 163 L C 2.032 178.700 176.870 -0.337 0.000 1.089 163 L CA 1.853 56.530 54.840 -0.271 0.000 0.757 163 L CB -0.380 41.495 42.059 -0.308 0.000 0.899 163 L HN 0.133 nan 8.230 nan 0.000 0.434 164 A N -1.060 121.440 122.820 -0.534 0.000 2.206 164 A HA 0.359 4.675 4.320 -0.007 0.000 0.211 164 A C 1.652 179.147 177.584 -0.149 0.000 1.158 164 A CA 0.644 52.427 52.037 -0.424 0.000 0.761 164 A CB -0.872 17.765 19.000 -0.605 0.000 0.801 164 A HN 0.895 nan 8.150 nan 0.000 0.473 165 G N -1.755 106.998 108.800 -0.078 0.000 2.142 165 G HA2 0.029 3.985 3.960 -0.007 0.000 0.225 165 G HA3 0.029 3.985 3.960 -0.007 0.000 0.225 165 G C 0.598 175.562 174.900 0.107 0.000 1.015 165 G CA 0.251 45.365 45.100 0.023 0.000 0.716 165 G HN 1.274 nan 8.290 nan 0.000 0.508 166 G N -0.352 108.552 108.800 0.173 0.000 2.580 166 G HA2 0.703 4.659 3.960 -0.007 0.000 0.278 166 G HA3 0.703 4.659 3.960 -0.007 0.000 0.278 166 G C -0.094 174.935 174.900 0.216 0.000 1.212 166 G CA 0.068 45.328 45.100 0.266 0.000 0.939 166 G HN 1.298 nan 8.290 nan 0.000 0.513 167 H N -1.853 117.076 119.070 -0.235 0.000 3.012 167 H HA 0.662 5.213 4.556 -0.007 0.000 0.367 167 H C -0.453 174.059 175.328 -1.360 0.000 1.211 167 H CA -0.651 55.015 56.048 -0.636 0.000 1.139 167 H CB 1.201 30.793 29.762 -0.282 0.000 1.838 167 H HN 0.718 nan 8.280 nan 0.000 0.550 168 A N 1.791 123.883 122.820 -1.213 0.000 2.425 168 A HA 0.445 4.761 4.320 -0.007 0.000 0.249 168 A C -0.114 177.251 177.584 -0.365 0.000 1.084 168 A CA -0.425 50.977 52.037 -1.059 0.000 0.781 168 A CB 0.247 19.012 19.000 -0.392 0.000 1.019 168 A HN 0.409 nan 8.150 nan 0.000 0.490 169 V N 2.952 122.707 119.914 -0.264 0.000 2.459 169 V HA 0.207 4.323 4.120 -0.007 0.000 0.295 169 V C -0.220 175.926 176.094 0.087 0.000 1.029 169 V CA -0.659 61.628 62.300 -0.021 0.000 0.874 169 V CB 1.679 33.537 31.823 0.059 0.000 0.985 169 V HN 0.945 nan 8.190 nan 0.000 0.438 170 D N 3.398 123.800 120.400 0.004 0.000 2.344 170 D HA 0.201 4.836 4.640 -0.007 0.000 0.253 170 D C -0.169 176.104 176.300 -0.044 0.000 1.255 170 D CA 0.115 54.133 54.000 0.031 0.000 0.894 170 D CB 0.475 41.259 40.800 -0.028 0.000 1.067 170 D HN 0.387 nan 8.370 nan 0.000 0.492 171 F N 1.464 121.384 119.950 -0.050 0.000 2.708 171 F HA 0.054 4.577 4.527 -0.007 0.000 0.300 171 F C 2.255 178.118 175.800 0.107 0.000 1.118 171 F CA -0.256 57.705 58.000 -0.064 0.000 1.307 171 F CB 0.075 38.882 39.000 -0.323 0.000 0.986 171 F HN 0.342 nan 8.300 nan 0.000 0.522 172 S N -0.479 115.371 115.700 0.249 0.000 2.419 172 S HA -0.243 4.223 4.470 -0.007 0.000 0.235 172 S C 1.648 176.391 174.600 0.238 0.000 1.019 172 S CA 1.686 60.029 58.200 0.239 0.000 0.982 172 S CB -0.467 62.847 63.200 0.189 0.000 0.789 172 S HN 0.521 nan 8.310 nan 0.000 0.490 173 D N 0.025 120.569 120.400 0.241 0.000 2.363 173 D HA -0.045 4.590 4.640 -0.007 0.000 0.226 173 D C -0.196 176.260 176.300 0.261 0.000 1.020 173 D CA 0.267 54.390 54.000 0.206 0.000 0.892 173 D CB -0.830 40.046 40.800 0.126 0.000 0.900 173 D HN 0.506 nan 8.370 nan 0.000 0.531 174 H N -0.004 119.199 119.070 0.222 0.000 2.724 174 H HA 0.227 4.779 4.556 -0.007 0.000 0.278 174 H C -0.611 174.831 175.328 0.190 0.000 1.159 174 H CA -0.666 55.520 56.048 0.231 0.000 1.254 174 H CB 0.773 30.798 29.762 0.438 0.000 1.412 174 H HN -0.144 nan 8.280 nan 0.000 0.488 175 K N 2.692 123.201 120.400 0.181 0.000 2.382 175 K HA 0.008 4.324 4.320 -0.007 0.000 0.286 175 K C -0.083 176.589 176.600 0.120 0.000 1.062 175 K CA 0.153 56.527 56.287 0.145 0.000 1.000 175 K CB -0.710 31.844 32.500 0.089 0.000 0.954 175 K HN 0.897 nan 8.250 nan 0.000 0.470 176 D N 1.444 121.935 120.400 0.153 0.000 2.946 176 D HA -0.232 4.404 4.640 -0.007 0.000 0.202 176 D C 0.856 177.150 176.300 -0.010 0.000 1.068 176 D CA 1.584 55.644 54.000 0.100 0.000 1.011 176 D CB -1.401 39.460 40.800 0.100 0.000 1.105 176 D HN 0.707 nan 8.370 nan 0.000 0.425 177 A N -0.788 122.003 122.820 -0.049 0.000 2.121 177 A HA 0.058 4.373 4.320 -0.007 0.000 0.218 177 A C 1.417 178.621 177.584 -0.633 0.000 1.154 177 A CA 0.908 52.743 52.037 -0.335 0.000 0.679 177 A CB -0.337 18.384 19.000 -0.464 0.000 0.795 177 A HN 0.258 nan 8.150 nan 0.000 0.458 178 F N -0.444 119.469 119.950 -0.061 0.000 2.698 178 F HA 0.208 4.731 4.527 -0.007 0.000 0.304 178 F C 0.724 176.476 175.800 -0.080 0.000 1.108 178 F CA -0.770 57.108 58.000 -0.203 0.000 1.263 178 F CB 0.132 38.836 39.000 -0.493 0.000 1.013 178 F HN 0.017 nan 8.300 nan 0.000 0.532 179 V N -0.113 119.827 119.914 0.045 0.000 2.673 179 V HA 0.176 4.291 4.120 -0.007 0.000 0.303 179 V C -0.002 176.063 176.094 -0.048 0.000 1.046 179 V CA -0.791 61.522 62.300 0.021 0.000 1.126 179 V CB 0.339 32.088 31.823 -0.122 0.000 0.934 179 V HN 0.281 nan 8.190 nan 0.000 0.487 180 D N 3.489 123.905 120.400 0.027 0.000 2.252 180 D HA 0.452 5.087 4.640 -0.007 0.000 0.245 180 D C -0.446 175.833 176.300 -0.035 0.000 1.009 180 D CA -0.852 53.142 54.000 -0.010 0.000 0.870 180 D CB 2.030 42.873 40.800 0.072 0.000 1.251 180 D HN 0.429 nan 8.370 nan 0.000 0.460 181 V N 2.832 122.700 119.914 -0.076 0.000 2.259 181 V HA 0.119 4.235 4.120 -0.007 0.000 0.267 181 V C 0.833 176.938 176.094 0.017 0.000 1.051 181 V CA -0.696 61.590 62.300 -0.024 0.000 0.830 181 V CB 0.266 32.041 31.823 -0.080 0.000 1.080 181 V HN 0.471 nan 8.190 nan 0.000 0.467 182 N N 2.439 121.167 118.700 0.046 0.000 2.333 182 N HA -0.009 4.727 4.740 -0.007 0.000 0.178 182 N C 0.944 176.482 175.510 0.046 0.000 1.018 182 N CA 0.902 53.977 53.050 0.043 0.000 0.882 182 N CB 0.388 38.902 38.487 0.045 0.000 0.984 182 N HN 0.810 nan 8.380 nan 0.000 0.434 183 T N -3.382 111.206 114.554 0.057 0.000 2.916 183 T HA 0.433 4.778 4.350 -0.007 0.000 0.292 183 T C -2.255 172.481 174.700 0.060 0.000 1.055 183 T CA -1.896 60.236 62.100 0.054 0.000 1.009 183 T CB 2.412 71.311 68.868 0.052 0.000 1.118 183 T HN -0.294 nan 8.240 nan 0.000 0.497 184 P HA -0.125 nan 4.420 nan 0.000 0.216 184 P C 1.444 178.779 177.300 0.059 0.000 1.153 184 P CA 1.021 64.152 63.100 0.052 0.000 0.858 184 P CB 0.170 31.895 31.700 0.041 0.000 0.789 185 E N -0.113 120.120 120.200 0.055 0.000 2.058 185 E HA -0.262 4.083 4.350 -0.007 0.000 0.194 185 E C 1.975 178.621 176.600 0.077 0.000 0.997 185 E CA 1.309 57.742 56.400 0.054 0.000 0.801 185 E CB -0.213 29.514 29.700 0.045 0.000 0.746 185 E HN 0.268 nan 8.360 nan 0.000 0.450 186 E N 0.060 120.321 120.200 0.103 0.000 2.085 186 E HA -0.212 4.134 4.350 -0.007 0.000 0.194 186 E C 2.141 178.888 176.600 0.244 0.000 0.994 186 E CA 0.962 57.464 56.400 0.171 0.000 0.801 186 E CB -0.093 29.710 29.700 0.171 0.000 0.743 186 E HN 0.152 nan 8.360 nan 0.000 0.453 187 L N 0.748 122.076 121.223 0.174 0.000 2.012 187 L HA -0.177 4.159 4.340 -0.007 0.000 0.210 187 L C 2.167 179.142 176.870 0.175 0.000 1.073 187 L CA 2.217 57.161 54.840 0.173 0.000 0.748 187 L CB -0.774 41.338 42.059 0.088 0.000 0.891 187 L HN 0.098 nan 8.230 nan 0.000 0.431 188 A N -0.479 122.407 122.820 0.109 0.000 1.948 188 A HA -0.261 4.055 4.320 -0.007 0.000 0.220 188 A C 2.376 179.987 177.584 0.046 0.000 1.177 188 A CA 1.927 54.005 52.037 0.069 0.000 0.636 188 A CB -0.662 18.363 19.000 0.042 0.000 0.815 188 A HN 0.545 nan 8.150 nan 0.000 0.449 189 R N -2.237 118.284 120.500 0.034 0.000 2.237 189 R HA -0.148 4.188 4.340 -0.007 0.000 0.219 189 R C 1.028 177.156 176.300 -0.288 0.000 1.080 189 R CA 1.215 57.237 56.100 -0.129 0.000 0.995 189 R CB -0.199 29.991 30.300 -0.183 0.000 0.875 189 R HN 0.811 nan 8.270 nan 0.000 0.462 190 W N 0.666 121.991 121.300 0.042 0.000 3.220 190 W HA 0.150 4.806 4.660 -0.007 0.000 0.328 190 W C 0.822 177.374 176.519 0.056 0.000 1.205 190 W CA -0.536 56.850 57.345 0.067 0.000 1.773 190 W CB 0.404 29.942 29.460 0.130 0.000 1.086 190 W HN -0.109 nan 8.180 nan 0.000 0.622 191 Q N 0.000 119.903 119.800 0.171 0.000 2.315 191 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 191 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 191 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481