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 2g84_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDALHIGLP PFLVQANNEP RVLAAPEARM GYVLELVRAN IAADGGPFAA DATA SEQUENCE AVFERDSGLL IAAGTNRVVP GRCSAAHAEI LALSLAQAKL DTHDLSADGL DATA SEQUENCE PACELVTSAE PCVMCFGAVI WSGVRSLVCA ARSDDVEAIG FDEGPRPENW DATA SEQUENCE MGGLEARGIT VTTGLLRDAA CALLREYNAc NGVIYNARc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 N N -0.390 118.301 118.700 -0.015 0.000 2.494 2 N HA -0.083 4.658 4.740 0.000 0.000 0.182 2 N C 0.287 175.794 175.510 -0.004 0.000 1.076 2 N CA 1.015 54.061 53.050 -0.007 0.000 0.908 2 N CB 0.218 38.700 38.487 -0.008 0.000 0.967 2 N HN 0.669 nan 8.380 nan 0.000 0.449 3 D N -0.515 119.882 120.400 -0.004 0.000 2.599 3 D HA 0.366 5.006 4.640 0.000 0.000 0.249 3 D C -0.345 175.961 176.300 0.011 0.000 1.313 3 D CA -0.644 53.357 54.000 0.001 0.000 0.815 3 D CB 0.342 41.140 40.800 -0.003 0.000 1.077 3 D HN 0.296 nan 8.370 nan 0.000 0.492 4 A N -0.148 122.685 122.820 0.021 0.000 2.597 4 A HA 0.523 4.843 4.320 0.000 0.000 0.292 4 A C -2.062 175.556 177.584 0.057 0.000 1.057 4 A CA -0.945 51.117 52.037 0.042 0.000 0.674 4 A CB 0.938 19.977 19.000 0.066 0.000 1.278 4 A HN 0.141 nan 8.150 nan 0.000 0.416 5 L N 2.179 123.436 121.223 0.056 0.000 2.281 5 L HA 0.552 4.893 4.340 0.000 0.000 0.285 5 L C -0.345 176.584 176.870 0.098 0.000 1.074 5 L CA 0.351 55.227 54.840 0.061 0.000 0.817 5 L CB 0.363 42.439 42.059 0.029 0.000 1.168 5 L HN 0.743 nan 8.230 nan 0.000 0.434 6 H N 6.760 125.830 119.070 0.001 0.000 2.970 6 H HA 0.378 4.934 4.556 0.000 0.000 0.315 6 H C -1.358 173.970 175.328 0.001 0.000 0.992 6 H CA -0.541 55.507 56.048 -0.001 0.000 1.363 6 H CB 1.104 30.865 29.762 -0.001 0.000 1.532 6 H HN 0.647 nan 8.280 nan 0.000 0.514 7 I N 4.739 125.174 120.570 -0.225 0.000 2.337 7 I HA 0.215 4.386 4.170 0.000 0.000 0.285 7 I C 1.156 177.135 176.117 -0.230 0.000 1.041 7 I CA -0.661 60.560 61.300 -0.132 0.000 1.199 7 I CB 1.313 39.267 38.000 -0.077 0.000 1.370 7 I HN 0.573 nan 8.210 nan 0.000 0.470 8 G N 7.032 115.763 108.800 -0.115 0.000 2.491 8 G HA2 0.436 4.396 3.960 0.000 0.000 0.242 8 G HA3 0.436 4.396 3.960 0.000 0.000 0.242 8 G C -0.340 174.513 174.900 -0.078 0.000 1.266 8 G CA -0.413 44.642 45.100 -0.074 0.000 0.844 8 G HN 0.480 nan 8.290 nan 0.000 0.571 9 L N 2.885 124.050 121.223 -0.097 0.000 2.317 9 L HA 0.352 4.692 4.340 0.000 0.000 0.281 9 L C -1.905 174.880 176.870 -0.142 0.000 1.024 9 L CA -1.963 52.794 54.840 -0.139 0.000 0.810 9 L CB 1.973 43.929 42.059 -0.171 0.000 1.240 9 L HN 0.333 nan 8.230 nan 0.000 0.427 10 P HA 0.154 nan 4.420 nan 0.000 0.270 10 P C -2.161 175.006 177.300 -0.221 0.000 1.223 10 P CA -1.243 61.769 63.100 -0.147 0.000 0.785 10 P CB 0.065 31.722 31.700 -0.071 0.000 0.923 11 P HA -0.198 nan 4.420 nan 0.000 0.216 11 P C 1.336 178.606 177.300 -0.051 0.000 1.153 11 P CA 1.375 64.455 63.100 -0.033 0.000 0.858 11 P CB -0.523 31.204 31.700 0.045 0.000 0.789 12 F N -0.952 119.006 119.950 0.013 0.000 2.216 12 F HA -0.094 4.434 4.527 0.000 0.000 0.300 12 F C 1.794 177.601 175.800 0.012 0.000 1.085 12 F CA 0.915 58.922 58.000 0.013 0.000 1.326 12 F CB -1.466 37.535 39.000 0.002 0.000 1.027 12 F HN -0.189 nan 8.300 nan 0.000 0.497 13 L N 0.475 121.041 121.223 -1.094 0.000 2.209 13 L HA 0.061 4.401 4.340 0.000 0.000 0.207 13 L C 2.167 178.859 176.870 -0.297 0.000 1.094 13 L CA 0.998 55.397 54.840 -0.735 0.000 0.790 13 L CB -0.623 40.900 42.059 -0.894 0.000 0.932 13 L HN 0.089 nan 8.230 nan 0.000 0.447 14 V N -0.234 119.537 119.914 -0.238 0.000 2.295 14 V HA -0.341 3.779 4.120 0.000 0.000 0.246 14 V C 2.544 178.605 176.094 -0.053 0.000 1.049 14 V CA 2.077 64.309 62.300 -0.114 0.000 1.024 14 V CB -0.811 30.963 31.823 -0.081 0.000 0.648 14 V HN 0.626 nan 8.190 nan 0.000 0.447 15 Q N 0.153 119.937 119.800 -0.026 0.000 2.061 15 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 15 Q C 2.256 178.291 176.000 0.059 0.000 0.984 15 Q CA 2.258 58.080 55.803 0.033 0.000 0.846 15 Q CB -0.295 28.489 28.738 0.077 0.000 0.902 15 Q HN 0.626 nan 8.270 nan 0.000 0.421 16 A N 0.887 123.755 122.820 0.079 0.000 1.933 16 A HA -0.199 4.121 4.320 0.000 0.000 0.218 16 A C 1.560 179.191 177.584 0.079 0.000 1.175 16 A CA 1.777 53.910 52.037 0.161 0.000 0.628 16 A CB -0.654 18.454 19.000 0.181 0.000 0.814 16 A HN 0.631 nan 8.150 nan 0.000 0.444 17 N N -0.571 118.134 118.700 0.008 0.000 2.467 17 N HA -0.033 4.707 4.740 0.000 0.000 0.184 17 N C 0.883 176.382 175.510 -0.019 0.000 1.106 17 N CA 0.314 53.353 53.050 -0.019 0.000 0.892 17 N CB 0.040 38.499 38.487 -0.046 0.000 0.969 17 N HN 0.389 nan 8.380 nan 0.000 0.454 18 N N 0.854 119.550 118.700 -0.007 0.000 2.402 18 N HA -0.039 4.702 4.740 0.000 0.000 0.174 18 N C 0.093 175.601 175.510 -0.004 0.000 1.027 18 N CA 0.473 53.519 53.050 -0.007 0.000 0.891 18 N CB 0.269 38.756 38.487 -0.001 0.000 1.016 18 N HN 0.311 nan 8.380 nan 0.000 0.439 19 E N 1.829 122.031 120.200 0.003 0.000 2.194 19 E HA 0.222 4.573 4.350 0.000 0.000 0.284 19 E C -2.415 174.170 176.600 -0.024 0.000 1.035 19 E CA -1.994 54.404 56.400 -0.003 0.000 0.836 19 E CB 0.897 30.603 29.700 0.009 0.000 1.070 19 E HN -0.030 nan 8.360 nan 0.000 0.401 20 P HA 0.018 nan 4.420 nan 0.000 0.265 20 P C -1.167 176.106 177.300 -0.046 0.000 1.193 20 P CA 0.349 63.431 63.100 -0.030 0.000 0.765 20 P CB 0.480 32.169 31.700 -0.018 0.000 0.823 21 R N 1.758 122.225 120.500 -0.054 0.000 2.561 21 R HA 0.554 4.894 4.340 0.000 0.000 0.266 21 R C -2.124 174.168 176.300 -0.012 0.000 1.091 21 R CA -0.667 55.388 56.100 -0.075 0.000 0.927 21 R CB 1.517 31.704 30.300 -0.189 0.000 1.240 21 R HN 0.211 nan 8.270 nan 0.000 0.449 22 V N 5.933 125.847 119.914 0.000 0.000 2.483 22 V HA 0.492 4.612 4.120 0.000 0.000 0.297 22 V C -0.730 175.378 176.094 0.023 0.000 1.027 22 V CA -0.660 61.666 62.300 0.042 0.000 0.855 22 V CB 1.785 33.621 31.823 0.021 0.000 0.995 22 V HN 0.609 nan 8.190 nan 0.000 0.424 23 L N 4.011 125.254 121.223 0.033 0.000 2.415 23 L HA 0.583 4.923 4.340 0.000 0.000 0.268 23 L C 0.978 177.776 176.870 -0.119 0.000 0.984 23 L CA -0.337 54.470 54.840 -0.054 0.000 0.853 23 L CB 1.779 43.792 42.059 -0.076 0.000 1.215 23 L HN 0.731 nan 8.230 nan 0.000 0.419 24 A N 2.824 125.596 122.820 -0.080 0.000 1.843 24 A HA 0.333 4.654 4.320 0.000 0.000 0.213 24 A C 1.277 178.800 177.584 -0.103 0.000 1.202 24 A CA 1.026 53.017 52.037 -0.077 0.000 0.607 24 A CB -0.097 18.877 19.000 -0.043 0.000 0.847 24 A HN 0.667 nan 8.150 nan 0.000 0.445 25 A N -0.132 122.635 122.820 -0.088 0.000 2.407 25 A HA 0.482 4.802 4.320 0.000 0.000 0.248 25 A C -1.170 176.344 177.584 -0.116 0.000 1.082 25 A CA -0.855 51.134 52.037 -0.081 0.000 0.785 25 A CB -0.114 18.854 19.000 -0.053 0.000 1.020 25 A HN 0.208 nan 8.150 nan 0.000 0.489 26 P HA -0.176 nan 4.420 nan 0.000 0.216 26 P C 0.838 178.088 177.300 -0.084 0.000 1.153 26 P CA 1.653 64.691 63.100 -0.102 0.000 0.858 26 P CB 0.181 31.846 31.700 -0.060 0.000 0.789 27 E N -0.603 119.564 120.200 -0.054 0.000 2.150 27 E HA -0.093 4.258 4.350 0.000 0.000 0.193 27 E C 2.116 178.701 176.600 -0.025 0.000 0.985 27 E CA 1.332 57.715 56.400 -0.030 0.000 0.814 27 E CB -1.020 28.669 29.700 -0.019 0.000 0.752 27 E HN 0.164 nan 8.360 nan 0.000 0.466 28 A N 0.981 123.774 122.820 -0.045 0.000 1.898 28 A HA -0.178 4.142 4.320 0.000 0.000 0.216 28 A C 2.031 179.600 177.584 -0.026 0.000 1.181 28 A CA 1.439 53.459 52.037 -0.029 0.000 0.620 28 A CB -0.314 18.655 19.000 -0.051 0.000 0.819 28 A HN 0.081 nan 8.150 nan 0.000 0.442 29 R N -1.755 118.649 120.500 -0.160 0.000 2.073 29 R HA -0.129 4.212 4.340 0.000 0.000 0.234 29 R C 2.200 178.523 176.300 0.038 0.000 1.134 29 R CA 1.760 57.696 56.100 -0.273 0.000 0.952 29 R CB -0.397 29.456 30.300 -0.744 0.000 0.850 29 R HN 0.522 nan 8.270 nan 0.000 0.433 30 M N 0.403 120.007 119.600 0.007 0.000 2.229 30 M HA 0.017 4.498 4.480 0.000 0.000 0.264 30 M C 1.969 178.313 176.300 0.074 0.000 1.063 30 M CA 1.621 56.955 55.300 0.057 0.000 1.114 30 M CB -0.499 32.115 32.600 0.024 0.000 1.387 30 M HN 0.185 nan 8.290 nan 0.000 0.420 31 G N -1.231 107.612 108.800 0.072 0.000 2.418 31 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 31 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 31 G C 1.463 176.438 174.900 0.126 0.000 1.158 31 G CA 1.066 46.211 45.100 0.076 0.000 0.771 31 G HN 0.552 nan 8.290 nan 0.000 0.545 32 Y N 1.164 121.506 120.300 0.069 0.000 2.200 32 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 32 Y C 2.827 178.793 175.900 0.111 0.000 1.137 32 Y CA 1.168 59.331 58.100 0.105 0.000 1.163 32 Y CB -0.367 38.196 38.460 0.172 0.000 0.988 32 Y HN 0.036 nan 8.280 nan 0.000 0.518 33 V N 0.571 120.528 119.914 0.072 0.000 2.332 33 V HA -0.339 3.781 4.120 0.000 0.000 0.248 33 V C 2.460 178.503 176.094 -0.084 0.000 1.055 33 V CA 2.105 64.394 62.300 -0.018 0.000 1.038 33 V CB -0.781 31.111 31.823 0.114 0.000 0.651 33 V HN 0.437 nan 8.190 nan 0.000 0.450 34 L N -0.512 120.683 121.223 -0.047 0.000 2.201 34 L HA -0.155 4.185 4.340 0.000 0.000 0.212 34 L C 2.497 179.301 176.870 -0.109 0.000 1.105 34 L CA 1.318 56.116 54.840 -0.070 0.000 0.775 34 L CB -0.654 41.381 42.059 -0.040 0.000 0.913 34 L HN 0.416 nan 8.230 nan 0.000 0.440 35 E N 0.450 120.574 120.200 -0.126 0.000 2.077 35 E HA -0.211 4.139 4.350 0.000 0.000 0.193 35 E C 2.309 178.775 176.600 -0.223 0.000 0.989 35 E CA 1.070 57.379 56.400 -0.151 0.000 0.800 35 E CB -0.111 29.515 29.700 -0.124 0.000 0.746 35 E HN 0.488 nan 8.360 nan 0.000 0.452 36 L N 0.452 121.515 121.223 -0.268 0.000 2.141 36 L HA -0.139 4.202 4.340 0.000 0.000 0.209 36 L C 2.414 179.180 176.870 -0.173 0.000 1.094 36 L CA 0.390 55.117 54.840 -0.189 0.000 0.763 36 L CB -0.333 41.660 42.059 -0.111 0.000 0.908 36 L HN 0.042 nan 8.230 nan 0.000 0.437 37 V N 0.148 119.968 119.914 -0.157 0.000 2.255 37 V HA -0.308 3.813 4.120 0.000 0.000 0.247 37 V C 2.742 178.711 176.094 -0.208 0.000 1.051 37 V CA 2.043 64.239 62.300 -0.173 0.000 1.018 37 V CB -0.570 31.143 31.823 -0.184 0.000 0.641 37 V HN 0.426 nan 8.190 nan 0.000 0.445 38 R N 1.061 121.441 120.500 -0.201 0.000 2.083 38 R HA -0.116 4.224 4.340 0.000 0.000 0.237 38 R C 2.142 178.280 176.300 -0.271 0.000 1.137 38 R CA 2.076 58.063 56.100 -0.188 0.000 0.951 38 R CB -1.062 29.149 30.300 -0.149 0.000 0.851 38 R HN 0.446 nan 8.270 nan 0.000 0.434 39 A N 0.065 122.627 122.820 -0.430 0.000 1.972 39 A HA -0.166 4.154 4.320 0.000 0.000 0.219 39 A C 2.045 179.102 177.584 -0.878 0.000 1.169 39 A CA 1.781 53.369 52.037 -0.748 0.000 0.635 39 A CB -0.799 17.506 19.000 -1.158 0.000 0.810 39 A HN 0.535 nan 8.150 nan 0.000 0.446 40 N N 0.017 118.337 118.700 -0.634 0.000 2.142 40 N HA -0.062 4.678 4.740 0.000 0.000 0.186 40 N C 1.450 176.919 175.510 -0.068 0.000 1.023 40 N CA 1.531 54.476 53.050 -0.175 0.000 0.852 40 N CB -0.362 38.154 38.487 0.047 0.000 0.998 40 N HN 0.504 nan 8.380 nan 0.000 0.424 41 I N 0.164 120.676 120.570 -0.097 0.000 2.226 41 I HA -0.231 3.940 4.170 0.000 0.000 0.245 41 I C 2.113 178.238 176.117 0.013 0.000 1.100 41 I CA 1.143 62.452 61.300 0.016 0.000 1.374 41 I CB -0.329 37.693 38.000 0.038 0.000 1.057 41 I HN 0.174 nan 8.210 nan 0.000 0.413 42 A N 0.448 123.229 122.820 -0.064 0.000 2.067 42 A HA 0.089 4.409 4.320 0.000 0.000 0.219 42 A C 2.001 179.586 177.584 0.001 0.000 1.158 42 A CA 1.429 53.439 52.037 -0.045 0.000 0.661 42 A CB -0.476 18.470 19.000 -0.090 0.000 0.801 42 A HN 0.405 nan 8.150 nan 0.000 0.452 43 A N -0.571 122.262 122.820 0.022 0.000 2.684 43 A HA 0.432 4.752 4.320 0.000 0.000 0.288 43 A C 0.170 177.827 177.584 0.123 0.000 1.337 43 A CA 0.400 52.503 52.037 0.111 0.000 0.946 43 A CB -0.222 18.929 19.000 0.251 0.000 1.093 43 A HN 0.384 nan 8.150 nan 0.000 0.543 44 D N -1.584 118.878 120.400 0.104 0.000 3.077 44 D HA -0.150 4.491 4.640 0.000 0.000 0.212 44 D C 0.677 177.065 176.300 0.146 0.000 1.125 44 D CA 1.492 55.564 54.000 0.120 0.000 0.970 44 D CB -1.512 39.349 40.800 0.102 0.000 1.110 44 D HN 0.700 nan 8.370 nan 0.000 0.419 45 G N -0.346 108.538 108.800 0.141 0.000 2.511 45 G HA2 0.601 4.561 3.960 0.000 0.000 0.316 45 G HA3 0.601 4.561 3.960 0.000 0.000 0.316 45 G C 0.634 175.590 174.900 0.093 0.000 1.210 45 G CA 0.000 45.177 45.100 0.127 0.000 0.969 45 G HN 0.228 nan 8.290 nan 0.000 0.492 46 G N -0.791 108.029 108.800 0.034 0.000 2.606 46 G HA2 0.466 4.426 3.960 0.000 0.000 0.252 46 G HA3 0.466 4.426 3.960 0.000 0.000 0.252 46 G C -1.896 172.734 174.900 -0.449 0.000 1.206 46 G CA -0.905 44.083 45.100 -0.186 0.000 0.861 46 G HN 0.427 nan 8.290 nan 0.000 0.561 47 P HA 0.245 nan 4.420 nan 0.000 0.218 47 P C -1.189 175.324 177.300 -1.312 0.000 1.793 47 P CA 0.054 62.534 63.100 -1.034 0.000 0.941 47 P CB -0.548 30.479 31.700 -1.123 0.000 1.919 48 F N 0.506 120.264 119.950 -0.319 0.000 2.581 48 F HA 0.693 5.220 4.527 0.000 0.000 0.311 48 F C -0.025 175.687 175.800 -0.148 0.000 1.113 48 F CA -0.889 56.958 58.000 -0.255 0.000 0.935 48 F CB 1.998 40.796 39.000 -0.337 0.000 1.232 48 F HN 0.031 nan 8.300 nan 0.000 0.445 49 A N 1.405 124.268 122.820 0.072 0.000 2.587 49 A HA 1.024 5.344 4.320 0.000 0.000 0.293 49 A C -1.741 175.880 177.584 0.061 0.000 1.087 49 A CA -0.355 51.713 52.037 0.051 0.000 0.692 49 A CB 1.776 20.782 19.000 0.009 0.000 1.291 49 A HN 1.547 nan 8.150 nan 0.000 0.407 50 A N -0.599 122.255 122.820 0.056 0.000 2.612 50 A HA 1.026 5.347 4.320 0.000 0.000 0.293 50 A C -0.653 176.968 177.584 0.061 0.000 1.075 50 A CA 0.024 52.105 52.037 0.073 0.000 0.680 50 A CB 1.086 20.125 19.000 0.064 0.000 1.279 50 A HN 2.676 nan 8.150 nan 0.000 0.411 51 A N 0.021 122.896 122.820 0.092 0.000 2.549 51 A HA 0.698 5.019 4.320 0.000 0.000 0.297 51 A C -1.294 176.278 177.584 -0.021 0.000 1.061 51 A CA -0.432 51.593 52.037 -0.019 0.000 0.690 51 A CB 1.324 20.266 19.000 -0.097 0.000 1.287 51 A HN 1.557 nan 8.150 nan 0.000 0.402 52 V N 1.961 121.793 119.914 -0.136 0.000 2.407 52 V HA 0.545 4.666 4.120 0.000 0.000 0.278 52 V C -0.794 175.164 176.094 -0.227 0.000 1.037 52 V CA 0.097 62.358 62.300 -0.064 0.000 0.900 52 V CB 0.442 32.241 31.823 -0.039 0.000 0.983 52 V HN 0.674 nan 8.190 nan 0.000 0.459 53 F N 1.419 121.390 119.950 0.035 0.000 2.538 53 F HA 0.449 4.976 4.527 0.000 0.000 0.325 53 F C 0.743 176.553 175.800 0.016 0.000 1.066 53 F CA -0.938 57.078 58.000 0.026 0.000 0.946 53 F CB 1.431 40.448 39.000 0.029 0.000 1.199 53 F HN 0.414 nan 8.300 nan 0.000 0.473 54 E N 2.015 122.339 120.200 0.207 0.000 2.415 54 E HA 0.003 4.353 4.350 0.000 0.000 0.260 54 E C 1.036 177.715 176.600 0.132 0.000 1.016 54 E CA 0.004 56.481 56.400 0.127 0.000 0.924 54 E CB 0.816 30.568 29.700 0.087 0.000 0.961 54 E HN 0.552 nan 8.360 nan 0.000 0.459 55 R N 3.199 123.754 120.500 0.093 0.000 2.091 55 R HA -0.190 4.150 4.340 0.000 0.000 0.238 55 R C 0.478 176.796 176.300 0.031 0.000 1.136 55 R CA 1.725 57.862 56.100 0.062 0.000 0.959 55 R CB 0.259 30.586 30.300 0.044 0.000 0.856 55 R HN 0.490 nan 8.270 nan 0.000 0.437 56 D N -1.417 119.001 120.400 0.030 0.000 2.379 56 D HA -0.001 4.639 4.640 0.000 0.000 0.208 56 D C 1.358 177.667 176.300 0.015 0.000 1.065 56 D CA 0.819 54.828 54.000 0.015 0.000 0.848 56 D CB 0.871 41.680 40.800 0.013 0.000 0.949 56 D HN 0.305 nan 8.370 nan 0.000 0.509 57 S N -1.245 114.472 115.700 0.029 0.000 2.524 57 S HA 0.324 4.794 4.470 0.000 0.000 0.222 57 S C 1.777 176.398 174.600 0.035 0.000 1.040 57 S CA 0.741 58.958 58.200 0.028 0.000 0.915 57 S CB 0.912 64.132 63.200 0.033 0.000 0.831 57 S HN 0.171 nan 8.310 nan 0.000 0.492 58 G N 1.057 109.893 108.800 0.059 0.000 2.176 58 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 58 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 58 G C -0.088 174.952 174.900 0.234 0.000 0.979 58 G CA 0.210 45.356 45.100 0.076 0.000 0.641 58 G HN 0.764 nan 8.290 nan 0.000 0.530 59 L N 1.305 122.635 121.223 0.177 0.000 2.462 59 L HA 0.621 4.961 4.340 0.000 0.000 0.272 59 L C 0.719 177.690 176.870 0.168 0.000 1.166 59 L CA -0.592 54.333 54.840 0.141 0.000 0.880 59 L CB 0.620 42.718 42.059 0.065 0.000 1.142 59 L HN 0.329 nan 8.230 nan 0.000 0.473 60 L N 6.331 127.587 121.223 0.056 0.000 2.410 60 L HA 0.135 4.475 4.340 0.000 0.000 0.273 60 L C 0.675 177.429 176.870 -0.193 0.000 1.152 60 L CA 0.586 55.255 54.840 -0.285 0.000 0.855 60 L CB 0.469 42.349 42.059 -0.300 0.000 1.129 60 L HN 0.659 nan 8.230 nan 0.000 0.463 61 I N 4.003 124.431 120.570 -0.236 0.000 2.685 61 I HA 0.379 4.550 4.170 0.000 0.000 0.251 61 I C 0.815 176.856 176.117 -0.126 0.000 1.102 61 I CA 0.925 62.148 61.300 -0.128 0.000 1.442 61 I CB -1.060 36.890 38.000 -0.082 0.000 1.194 61 I HN 0.721 nan 8.210 nan 0.000 0.448 62 A N 0.009 122.730 122.820 -0.164 0.000 2.608 62 A HA 0.829 5.149 4.320 0.000 0.000 0.292 62 A C -1.456 176.056 177.584 -0.120 0.000 1.066 62 A CA -0.062 51.907 52.037 -0.112 0.000 0.676 62 A CB 1.307 20.263 19.000 -0.074 0.000 1.277 62 A HN 0.181 nan 8.150 nan 0.000 0.413 63 A N -0.202 122.576 122.820 -0.069 0.000 2.413 63 A HA 0.975 5.295 4.320 0.000 0.000 0.307 63 A C 0.006 177.569 177.584 -0.036 0.000 1.087 63 A CA -0.121 51.892 52.037 -0.040 0.000 0.750 63 A CB 1.740 20.745 19.000 0.009 0.000 1.296 63 A HN 2.362 nan 8.150 nan 0.000 0.423 64 G N -0.382 108.410 108.800 -0.014 0.000 2.660 64 G HA2 0.771 4.731 3.960 0.000 0.000 0.294 64 G HA3 0.771 4.731 3.960 0.000 0.000 0.294 64 G C -0.615 174.300 174.900 0.024 0.000 1.369 64 G CA 0.086 45.181 45.100 -0.010 0.000 0.912 64 G HN 1.480 nan 8.290 nan 0.000 0.479 65 T N -1.752 112.822 114.554 0.035 0.000 2.864 65 T HA 0.499 4.849 4.350 0.000 0.000 0.299 65 T C -0.675 174.066 174.700 0.068 0.000 1.166 65 T CA -1.019 61.127 62.100 0.078 0.000 1.007 65 T CB 1.765 70.732 68.868 0.164 0.000 1.219 65 T HN 0.275 nan 8.240 nan 0.000 0.506 66 N N 1.375 120.119 118.700 0.073 0.000 2.438 66 N HA 0.297 5.037 4.740 0.000 0.000 0.267 66 N C 0.370 175.928 175.510 0.079 0.000 1.222 66 N CA -0.338 52.747 53.050 0.057 0.000 0.930 66 N CB 0.322 38.833 38.487 0.040 0.000 1.083 66 N HN 0.344 nan 8.380 nan 0.000 0.476 67 R N 2.528 123.076 120.500 0.080 0.000 2.662 67 R HA 0.178 4.518 4.340 0.000 0.000 0.396 67 R C 0.849 177.204 176.300 0.092 0.000 1.096 67 R CA -0.217 55.932 56.100 0.082 0.000 1.081 67 R CB -0.541 29.791 30.300 0.054 0.000 1.382 67 R HN 0.314 nan 8.270 nan 0.000 0.580 68 V N 0.138 120.119 119.914 0.112 0.000 2.233 68 V HA -0.247 3.874 4.120 0.000 0.000 0.247 68 V C 2.222 178.382 176.094 0.110 0.000 1.050 68 V CA 2.037 64.413 62.300 0.126 0.000 1.010 68 V CB -0.229 31.692 31.823 0.163 0.000 0.637 68 V HN 0.025 nan 8.190 nan 0.000 0.444 69 V N 0.701 120.687 119.914 0.120 0.000 2.302 69 V HA -0.074 4.046 4.120 0.000 0.000 0.243 69 V C 0.354 176.502 176.094 0.090 0.000 1.036 69 V CA 2.161 64.525 62.300 0.107 0.000 1.020 69 V CB -1.941 29.958 31.823 0.126 0.000 0.657 69 V HN 0.546 nan 8.190 nan 0.000 0.453 70 P HA -0.074 nan 4.420 nan 0.000 0.219 70 P C 1.454 178.796 177.300 0.069 0.000 1.150 70 P CA 1.851 64.999 63.100 0.080 0.000 0.814 70 P CB -0.182 31.571 31.700 0.088 0.000 0.787 71 G N -0.422 108.420 108.800 0.069 0.000 2.985 71 G HA2 -0.050 3.911 3.960 0.000 0.000 0.209 71 G HA3 -0.050 3.911 3.960 0.000 0.000 0.209 71 G C 0.499 175.433 174.900 0.058 0.000 1.165 71 G CA -0.346 44.790 45.100 0.059 0.000 0.776 71 G HN 0.137 nan 8.290 nan 0.000 0.541 72 R N -1.764 118.772 120.500 0.061 0.000 3.267 72 R HA -0.179 4.161 4.340 0.000 0.000 0.254 72 R C -0.606 175.724 176.300 0.050 0.000 0.993 72 R CA 0.557 56.690 56.100 0.054 0.000 0.670 72 R CB -2.498 27.829 30.300 0.047 0.000 1.125 72 R HN 0.301 nan 8.270 nan 0.000 0.434 73 C N 0.450 119.784 119.300 0.057 0.000 2.789 73 C HA 0.296 4.756 4.460 0.000 0.000 0.367 73 C C 1.658 176.685 174.990 0.061 0.000 1.062 73 C CA 0.019 59.066 59.018 0.048 0.000 1.297 73 C CB 1.022 28.786 27.740 0.041 0.000 1.794 73 C HN 0.628 nan 8.230 nan 0.000 0.474 74 S N 3.277 119.007 115.700 0.050 0.000 2.447 74 S HA -0.048 4.422 4.470 0.000 0.000 0.233 74 S C 1.602 176.209 174.600 0.012 0.000 1.006 74 S CA 1.163 59.401 58.200 0.063 0.000 0.957 74 S CB -0.048 63.179 63.200 0.044 0.000 0.773 74 S HN 1.304 nan 8.310 nan 0.000 0.507 75 A N 0.915 123.718 122.820 -0.028 0.000 2.208 75 A HA 0.664 4.984 4.320 0.000 0.000 0.209 75 A C 1.665 179.221 177.584 -0.048 0.000 1.161 75 A CA 0.499 52.471 52.037 -0.107 0.000 0.782 75 A CB -0.672 18.287 19.000 -0.069 0.000 0.816 75 A HN 0.770 nan 8.150 nan 0.000 0.477 76 A N 0.614 123.471 122.820 0.062 0.000 3.033 76 A HA 0.290 4.611 4.320 0.000 0.000 0.250 76 A C 0.175 177.868 177.584 0.182 0.000 1.633 76 A CA -0.450 51.640 52.037 0.089 0.000 1.290 76 A CB -1.069 17.971 19.000 0.067 0.000 1.048 76 A HN 0.686 nan 8.150 nan 0.000 0.648 77 H N -0.584 118.468 119.070 -0.030 0.000 2.679 77 H HA 0.238 4.794 4.556 0.000 0.000 0.369 77 H C 1.691 176.994 175.328 -0.041 0.000 1.178 77 H CA -0.189 55.822 56.048 -0.061 0.000 1.419 77 H CB 1.151 30.849 29.762 -0.107 0.000 1.458 77 H HN 0.473 nan 8.280 nan 0.000 0.605 78 A N 2.971 125.826 122.820 0.058 0.000 1.917 78 A HA -0.263 4.057 4.320 0.000 0.000 0.219 78 A C 2.064 179.673 177.584 0.042 0.000 1.182 78 A CA 2.046 54.111 52.037 0.046 0.000 0.633 78 A CB -0.408 18.622 19.000 0.050 0.000 0.819 78 A HN 0.800 nan 8.150 nan 0.000 0.448 79 E N -0.122 120.103 120.200 0.043 0.000 2.072 79 E HA -0.117 4.233 4.350 0.000 0.000 0.191 79 E C 1.871 178.486 176.600 0.025 0.000 0.985 79 E CA 1.131 57.550 56.400 0.032 0.000 0.801 79 E CB -0.225 29.488 29.700 0.023 0.000 0.750 79 E HN 0.560 nan 8.360 nan 0.000 0.452 80 I N 0.320 120.908 120.570 0.030 0.000 2.226 80 I HA -0.199 3.972 4.170 0.000 0.000 0.245 80 I C 2.049 178.172 176.117 0.010 0.000 1.100 80 I CA 1.042 62.350 61.300 0.013 0.000 1.374 80 I CB -0.825 37.173 38.000 -0.004 0.000 1.057 80 I HN 0.152 nan 8.210 nan 0.000 0.413 81 L N 0.968 122.199 121.223 0.013 0.000 2.056 81 L HA -0.099 4.242 4.340 0.000 0.000 0.207 81 L C 2.728 179.591 176.870 -0.012 0.000 1.078 81 L CA 1.986 56.823 54.840 -0.005 0.000 0.749 81 L CB -1.078 40.977 42.059 -0.008 0.000 0.901 81 L HN 0.184 nan 8.230 nan 0.000 0.433 82 A N -0.718 122.100 122.820 -0.003 0.000 1.877 82 A HA -0.162 4.158 4.320 0.000 0.000 0.216 82 A C 2.286 179.864 177.584 -0.011 0.000 1.186 82 A CA 1.674 53.703 52.037 -0.012 0.000 0.620 82 A CB -0.825 18.175 19.000 -0.000 0.000 0.822 82 A HN 0.368 nan 8.150 nan 0.000 0.443 83 L N -0.403 120.822 121.223 0.003 0.000 2.046 83 L HA -0.155 4.186 4.340 0.000 0.000 0.208 83 L C 2.815 179.689 176.870 0.007 0.000 1.077 83 L CA 1.517 56.362 54.840 0.009 0.000 0.747 83 L CB -0.395 41.676 42.059 0.020 0.000 0.896 83 L HN 0.319 nan 8.230 nan 0.000 0.432 84 S N -0.128 115.574 115.700 0.004 0.000 2.387 84 S HA -0.046 4.424 4.470 0.000 0.000 0.226 84 S C 1.970 176.565 174.600 -0.009 0.000 1.026 84 S CA 0.929 59.131 58.200 0.003 0.000 0.972 84 S CB -0.194 63.006 63.200 -0.001 0.000 0.814 84 S HN 0.268 nan 8.310 nan 0.000 0.477 85 L N 1.192 122.402 121.223 -0.022 0.000 2.093 85 L HA -0.083 4.257 4.340 0.000 0.000 0.208 85 L C 2.774 179.626 176.870 -0.029 0.000 1.085 85 L CA 1.078 55.898 54.840 -0.032 0.000 0.755 85 L CB -0.660 41.372 42.059 -0.046 0.000 0.904 85 L HN 0.316 nan 8.230 nan 0.000 0.435 86 A N -0.358 122.446 122.820 -0.028 0.000 1.902 86 A HA -0.258 4.062 4.320 0.000 0.000 0.217 86 A C 2.228 179.803 177.584 -0.016 0.000 1.181 86 A CA 1.594 53.615 52.037 -0.028 0.000 0.623 86 A CB -0.475 18.509 19.000 -0.027 0.000 0.818 86 A HN 0.450 nan 8.150 nan 0.000 0.443 87 Q N -0.679 119.118 119.800 -0.006 0.000 2.096 87 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 87 Q C 2.423 178.425 176.000 0.003 0.000 0.982 87 Q CA 1.509 57.313 55.803 0.003 0.000 0.850 87 Q CB -0.403 28.348 28.738 0.022 0.000 0.901 87 Q HN 0.694 nan 8.270 nan 0.000 0.422 88 A N 1.319 124.139 122.820 -0.001 0.000 1.902 88 A HA -0.231 4.089 4.320 0.000 0.000 0.217 88 A C 1.992 179.573 177.584 -0.006 0.000 1.181 88 A CA 1.670 53.706 52.037 -0.002 0.000 0.623 88 A CB -0.418 18.576 19.000 -0.010 0.000 0.818 88 A HN 0.232 nan 8.150 nan 0.000 0.443 89 K N -0.337 120.055 120.400 -0.013 0.000 2.057 89 K HA 0.021 4.341 4.320 0.000 0.000 0.206 89 K C 1.472 178.065 176.600 -0.012 0.000 1.050 89 K CA 1.203 57.480 56.287 -0.015 0.000 0.935 89 K CB -0.236 32.250 32.500 -0.024 0.000 0.715 89 K HN 0.467 nan 8.250 nan 0.000 0.439 90 L N 0.568 121.784 121.223 -0.012 0.000 2.591 90 L HA 0.024 4.364 4.340 0.000 0.000 0.228 90 L C 0.019 176.885 176.870 -0.007 0.000 1.133 90 L CA 0.093 54.926 54.840 -0.011 0.000 0.880 90 L CB -0.189 41.861 42.059 -0.015 0.000 1.033 90 L HN 0.314 nan 8.230 nan 0.000 0.450 91 D N 0.777 121.176 120.400 -0.001 0.000 2.699 91 D HA -0.192 4.449 4.640 0.000 0.000 0.239 91 D C -0.001 176.307 176.300 0.014 0.000 1.136 91 D CA 1.155 55.160 54.000 0.009 0.000 0.668 91 D CB -0.624 40.181 40.800 0.007 0.000 1.060 91 D HN 0.331 nan 8.370 nan 0.000 0.429 92 T N -1.240 113.320 114.554 0.011 0.000 2.942 92 T HA 0.258 4.609 4.350 0.000 0.000 0.327 92 T C 0.895 175.598 174.700 0.005 0.000 1.360 92 T CA -0.145 61.957 62.100 0.003 0.000 1.055 92 T CB 0.933 69.754 68.868 -0.078 0.000 1.261 92 T HN 0.218 nan 8.240 nan 0.000 0.485 93 H N 1.800 120.870 119.070 -0.000 0.000 2.555 93 H HA 0.178 4.734 4.556 0.000 0.000 0.269 93 H C -0.170 175.167 175.328 0.016 0.000 0.988 93 H CA 0.362 56.413 56.048 0.004 0.000 1.178 93 H CB 0.343 30.101 29.762 -0.007 0.000 1.373 93 H HN 0.433 nan 8.280 nan 0.000 0.588 94 D N 0.779 120.876 120.400 -0.504 0.000 2.462 94 D HA 0.161 4.801 4.640 0.000 0.000 0.245 94 D C 0.698 176.900 176.300 -0.163 0.000 1.122 94 D CA -0.609 53.188 54.000 -0.338 0.000 0.864 94 D CB 0.946 41.444 40.800 -0.502 0.000 1.098 94 D HN 0.134 nan 8.370 nan 0.000 0.541 95 L N 2.337 123.517 121.223 -0.072 0.000 2.622 95 L HA 0.001 4.342 4.340 0.000 0.000 0.233 95 L C 1.596 178.448 176.870 -0.031 0.000 1.156 95 L CA 0.576 55.392 54.840 -0.039 0.000 0.866 95 L CB -0.198 41.854 42.059 -0.011 0.000 0.980 95 L HN 0.357 nan 8.230 nan 0.000 0.448 96 S N -1.322 114.354 115.700 -0.039 0.000 2.568 96 S HA 0.363 4.834 4.470 0.000 0.000 0.232 96 S C 0.885 175.463 174.600 -0.037 0.000 0.975 96 S CA -0.291 57.894 58.200 -0.024 0.000 0.949 96 S CB 0.094 63.289 63.200 -0.008 0.000 0.829 96 S HN 0.166 nan 8.310 nan 0.000 0.479 97 A N 1.921 124.702 122.820 -0.065 0.000 2.555 97 A HA 0.221 4.542 4.320 0.000 0.000 0.233 97 A C 0.152 177.716 177.584 -0.033 0.000 1.060 97 A CA -0.039 51.960 52.037 -0.064 0.000 0.759 97 A CB -0.171 18.775 19.000 -0.089 0.000 0.995 97 A HN 0.464 nan 8.150 nan 0.000 0.506 98 D N 0.626 121.012 120.400 -0.023 0.000 2.533 98 D HA 0.339 4.979 4.640 0.000 0.000 0.236 98 D C 1.373 177.666 176.300 -0.011 0.000 1.137 98 D CA 2.084 56.077 54.000 -0.012 0.000 0.867 98 D CB 0.681 41.477 40.800 -0.007 0.000 1.170 98 D HN 1.113 nan 8.370 nan 0.000 0.474 99 G N 1.764 110.559 108.800 -0.007 0.000 2.234 99 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 99 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 99 G C 0.420 175.316 174.900 -0.006 0.000 0.997 99 G CA -0.236 44.860 45.100 -0.006 0.000 0.623 99 G HN 0.466 nan 8.290 nan 0.000 0.514 100 L N 2.918 124.135 121.223 -0.009 0.000 2.418 100 L HA 0.429 4.769 4.340 0.000 0.000 0.265 100 L C -1.012 175.858 176.870 -0.001 0.000 1.143 100 L CA -1.760 53.075 54.840 -0.008 0.000 0.809 100 L CB 0.736 42.786 42.059 -0.016 0.000 1.124 100 L HN 0.089 nan 8.230 nan 0.000 0.456 101 P HA 0.109 nan 4.420 nan 0.000 0.271 101 P C -0.823 176.486 177.300 0.015 0.000 1.218 101 P CA -0.496 62.611 63.100 0.012 0.000 0.780 101 P CB 0.823 32.533 31.700 0.018 0.000 0.901 102 A N 2.299 125.129 122.820 0.018 0.000 2.546 102 A HA 0.197 4.517 4.320 0.000 0.000 0.243 102 A C 0.403 178.008 177.584 0.036 0.000 1.063 102 A CA -0.056 51.994 52.037 0.022 0.000 0.757 102 A CB -0.599 18.414 19.000 0.021 0.000 0.991 102 A HN 0.665 nan 8.150 nan 0.000 0.503 103 C N 1.626 120.949 119.300 0.038 0.000 2.391 103 C HA 0.725 5.185 4.460 0.000 0.000 0.339 103 C C 0.378 175.410 174.990 0.070 0.000 1.205 103 C CA -0.428 58.623 59.018 0.056 0.000 1.937 103 C CB 0.984 28.747 27.740 0.039 0.000 2.341 103 C HN 0.942 nan 8.230 nan 0.000 0.516 104 E N 1.236 121.502 120.200 0.111 0.000 2.248 104 E HA 0.602 4.952 4.350 0.000 0.000 0.267 104 E C -1.725 174.971 176.600 0.160 0.000 0.877 104 E CA -0.616 55.857 56.400 0.122 0.000 0.759 104 E CB 1.358 31.136 29.700 0.130 0.000 1.182 104 E HN 0.572 nan 8.360 nan 0.000 0.418 105 L N 5.323 126.622 121.223 0.127 0.000 2.265 105 L HA 0.389 4.729 4.340 0.000 0.000 0.289 105 L C -1.485 175.480 176.870 0.157 0.000 1.033 105 L CA -0.529 54.392 54.840 0.136 0.000 0.814 105 L CB 1.406 43.518 42.059 0.089 0.000 1.203 105 L HN 0.385 nan 8.230 nan 0.000 0.423 106 V N 4.296 124.344 119.914 0.223 0.000 2.370 106 V HA 0.618 4.739 4.120 0.000 0.000 0.283 106 V C 0.179 176.374 176.094 0.168 0.000 1.023 106 V CA -0.228 62.193 62.300 0.202 0.000 0.857 106 V CB 1.387 33.380 31.823 0.283 0.000 0.985 106 V HN 0.897 nan 8.190 nan 0.000 0.443 107 T N 0.174 114.801 114.554 0.122 0.000 2.893 107 T HA 0.335 4.685 4.350 0.000 0.000 0.293 107 T C 0.934 175.688 174.700 0.091 0.000 1.027 107 T CA 0.049 62.210 62.100 0.101 0.000 0.988 107 T CB 1.827 70.747 68.868 0.086 0.000 1.043 107 T HN 0.612 nan 8.240 nan 0.000 0.461 108 S N 1.008 116.761 115.700 0.088 0.000 2.481 108 S HA 0.419 4.889 4.470 0.000 0.000 0.231 108 S C 0.859 175.515 174.600 0.093 0.000 0.996 108 S CA 0.092 58.332 58.200 0.067 0.000 0.942 108 S CB -0.432 62.782 63.200 0.023 0.000 0.768 108 S HN 1.448 nan 8.310 nan 0.000 0.520 109 A N 0.318 123.215 122.820 0.128 0.000 2.606 109 A HA 0.611 4.931 4.320 0.000 0.000 0.293 109 A C -0.977 176.653 177.584 0.077 0.000 1.082 109 A CA -0.949 51.164 52.037 0.128 0.000 0.685 109 A CB 0.734 19.877 19.000 0.238 0.000 1.284 109 A HN 0.302 nan 8.150 nan 0.000 0.408 110 E N 1.865 122.115 120.200 0.084 0.000 2.437 110 E HA 0.231 4.581 4.350 0.000 0.000 0.263 110 E C -2.145 174.394 176.600 -0.102 0.000 1.030 110 E CA -1.089 55.357 56.400 0.077 0.000 0.934 110 E CB 0.374 30.188 29.700 0.191 0.000 0.943 110 E HN 0.419 nan 8.360 nan 0.000 0.444 111 P HA -0.012 nan 4.420 nan 0.000 0.275 111 P C 0.107 177.200 177.300 -0.345 0.000 1.228 111 P CA -0.463 62.503 63.100 -0.224 0.000 0.786 111 P CB 0.443 32.057 31.700 -0.143 0.000 0.927 112 C N 1.302 120.470 119.300 -0.219 0.000 2.640 112 C HA 0.131 4.591 4.460 0.000 0.000 0.330 112 C C 2.175 177.053 174.990 -0.186 0.000 1.416 112 C CA -0.278 58.623 59.018 -0.196 0.000 2.396 112 C CB -0.733 26.973 27.740 -0.057 0.000 2.330 112 C HN 0.504 nan 8.230 nan 0.000 0.704 113 V N 1.859 121.678 119.914 -0.158 0.000 2.407 113 V HA -0.220 3.900 4.120 0.000 0.000 0.248 113 V C 2.343 178.449 176.094 0.020 0.000 1.055 113 V CA 2.747 64.999 62.300 -0.080 0.000 1.049 113 V CB -0.919 30.857 31.823 -0.078 0.000 0.662 113 V HN 0.976 nan 8.190 nan 0.000 0.455 114 M N -0.792 118.786 119.600 -0.037 0.000 2.065 114 M HA -0.231 4.249 4.480 0.000 0.000 0.259 114 M C 2.238 178.502 176.300 -0.060 0.000 1.069 114 M CA 2.917 58.181 55.300 -0.059 0.000 1.110 114 M CB -0.465 32.043 32.600 -0.154 0.000 1.328 114 M HN 0.515 nan 8.290 nan 0.000 0.405 115 C N 0.101 119.366 119.300 -0.059 0.000 2.450 115 C HA -0.103 4.358 4.460 0.000 0.000 0.279 115 C C 2.441 177.405 174.990 -0.044 0.000 1.335 115 C CA 0.407 59.397 59.018 -0.047 0.000 1.749 115 C CB -1.487 26.242 27.740 -0.018 0.000 1.963 115 C HN 0.757 nan 8.230 nan 0.000 0.501 116 F N 2.685 122.513 119.950 -0.203 0.000 2.091 116 F HA -0.056 4.471 4.527 0.000 0.000 0.299 116 F C 2.193 177.852 175.800 -0.235 0.000 1.103 116 F CA 1.967 59.840 58.000 -0.212 0.000 1.228 116 F CB -0.920 37.913 39.000 -0.278 0.000 0.984 116 F HN 0.190 nan 8.300 nan 0.000 0.477 117 G N -0.341 108.225 108.800 -0.392 0.000 2.418 117 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 117 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 117 G C 1.817 176.309 174.900 -0.679 0.000 1.158 117 G CA 0.849 45.535 45.100 -0.690 0.000 0.771 117 G HN 0.675 nan 8.290 nan 0.000 0.545 118 A N 0.128 122.786 122.820 -0.271 0.000 1.933 118 A HA 0.069 4.389 4.320 0.000 0.000 0.218 118 A C 2.597 180.096 177.584 -0.142 0.000 1.175 118 A CA 1.765 53.739 52.037 -0.106 0.000 0.628 118 A CB -0.597 18.386 19.000 -0.029 0.000 0.814 118 A HN 0.252 nan 8.150 nan 0.000 0.444 119 V N 0.268 120.065 119.914 -0.196 0.000 2.295 119 V HA -0.286 3.834 4.120 0.000 0.000 0.246 119 V C 2.425 178.391 176.094 -0.214 0.000 1.049 119 V CA 2.099 64.312 62.300 -0.144 0.000 1.024 119 V CB -0.650 31.116 31.823 -0.094 0.000 0.648 119 V HN 0.594 nan 8.190 nan 0.000 0.447 120 I N -1.232 119.059 120.570 -0.465 0.000 2.163 120 I HA -0.304 3.866 4.170 0.000 0.000 0.243 120 I C 2.324 178.305 176.117 -0.226 0.000 1.085 120 I CA 2.183 63.173 61.300 -0.515 0.000 1.347 120 I CB -0.361 37.041 38.000 -0.997 0.000 1.044 120 I HN 0.393 nan 8.210 nan 0.000 0.408 121 W N 0.536 121.784 121.300 -0.087 0.000 2.678 121 W HA -0.104 4.556 4.660 0.000 0.000 0.256 121 W C 2.796 179.303 176.519 -0.020 0.000 1.280 121 W CA 0.386 57.706 57.345 -0.042 0.000 1.345 121 W CB -0.285 29.155 29.460 -0.034 0.000 1.118 121 W HN 0.179 nan 8.180 nan 0.000 0.629 122 S N -0.250 115.543 115.700 0.155 0.000 2.436 122 S HA 0.191 4.661 4.470 0.000 0.000 0.228 122 S C 1.871 176.507 174.600 0.059 0.000 1.014 122 S CA 0.894 59.154 58.200 0.099 0.000 0.950 122 S CB -0.303 62.926 63.200 0.048 0.000 0.784 122 S HN 0.439 nan 8.310 nan 0.000 0.504 123 G N 0.738 109.569 108.800 0.051 0.000 2.194 123 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 123 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 123 G C 0.252 175.161 174.900 0.016 0.000 0.987 123 G CA 0.102 45.216 45.100 0.024 0.000 0.635 123 G HN 1.584 nan 8.290 nan 0.000 0.520 124 V N -1.556 118.369 119.914 0.018 0.000 2.999 124 V HA 0.639 4.759 4.120 0.000 0.000 0.307 124 V C 1.289 177.396 176.094 0.021 0.000 1.084 124 V CA 0.190 62.505 62.300 0.024 0.000 1.155 124 V CB 1.148 32.992 31.823 0.034 0.000 0.975 124 V HN 0.162 nan 8.190 nan 0.000 0.490 125 R N 1.375 121.891 120.500 0.027 0.000 2.437 125 R HA 0.401 4.741 4.340 0.000 0.000 0.257 125 R C 0.397 176.713 176.300 0.028 0.000 0.927 125 R CA 0.514 56.628 56.100 0.023 0.000 1.078 125 R CB 0.389 30.701 30.300 0.020 0.000 1.161 125 R HN 0.860 nan 8.270 nan 0.000 0.529 126 S N 0.370 116.093 115.700 0.039 0.000 2.543 126 S HA 0.553 5.023 4.470 0.000 0.000 0.271 126 S C -1.969 172.668 174.600 0.062 0.000 1.148 126 S CA -0.698 57.528 58.200 0.044 0.000 0.914 126 S CB 1.119 64.343 63.200 0.040 0.000 1.096 126 S HN 0.071 nan 8.310 nan 0.000 0.471 127 L N 4.974 126.239 121.223 0.069 0.000 2.385 127 L HA 0.857 5.197 4.340 0.000 0.000 0.273 127 L C -1.582 175.340 176.870 0.087 0.000 0.990 127 L CA -0.373 54.523 54.840 0.094 0.000 0.821 127 L CB 1.802 43.939 42.059 0.129 0.000 1.279 127 L HN 0.517 nan 8.230 nan 0.000 0.412 128 V N 4.364 124.332 119.914 0.090 0.000 2.525 128 V HA 0.516 4.636 4.120 0.000 0.000 0.299 128 V C -0.626 175.520 176.094 0.086 0.000 1.034 128 V CA -0.519 61.824 62.300 0.072 0.000 0.863 128 V CB 1.531 33.382 31.823 0.047 0.000 0.999 128 V HN 0.915 nan 8.190 nan 0.000 0.423 129 C N 2.815 122.168 119.300 0.088 0.000 2.529 129 C HA 0.892 5.352 4.460 0.000 0.000 0.329 129 C C 1.351 176.385 174.990 0.073 0.000 1.194 129 C CA 0.129 59.206 59.018 0.097 0.000 1.779 129 C CB 1.505 29.327 27.740 0.136 0.000 2.322 129 C HN 1.014 nan 8.230 nan 0.000 0.500 130 A N 1.418 124.279 122.820 0.068 0.000 2.265 130 A HA 0.695 5.015 4.320 0.000 0.000 0.226 130 A C 1.106 178.721 177.584 0.053 0.000 1.937 130 A CA 0.785 52.851 52.037 0.048 0.000 0.771 130 A CB -1.159 17.860 19.000 0.033 0.000 1.421 130 A HN 1.203 nan 8.150 nan 0.000 0.570 131 A N 0.817 123.670 122.820 0.055 0.000 2.445 131 A HA 0.511 4.831 4.320 0.000 0.000 0.242 131 A C 0.279 177.914 177.584 0.084 0.000 1.075 131 A CA -0.415 51.657 52.037 0.059 0.000 0.777 131 A CB 0.058 19.091 19.000 0.055 0.000 1.013 131 A HN 0.467 nan 8.150 nan 0.000 0.493 132 R N 1.552 122.100 120.500 0.080 0.000 2.543 132 R HA 0.292 4.632 4.340 0.000 0.000 0.268 132 R C 1.322 177.683 176.300 0.102 0.000 1.067 132 R CA -0.153 56.006 56.100 0.099 0.000 1.142 132 R CB 0.267 30.615 30.300 0.080 0.000 1.110 132 R HN 0.792 nan 8.270 nan 0.000 0.549 133 S N 1.038 116.811 115.700 0.120 0.000 2.383 133 S HA -0.156 4.314 4.470 0.000 0.000 0.229 133 S C 1.039 175.687 174.600 0.080 0.000 1.030 133 S CA 1.643 59.897 58.200 0.089 0.000 1.002 133 S CB -0.104 63.156 63.200 0.101 0.000 0.829 133 S HN 0.495 nan 8.310 nan 0.000 0.467 134 D N 1.217 121.664 120.400 0.079 0.000 2.178 134 D HA -0.057 4.583 4.640 0.000 0.000 0.202 134 D C 1.532 177.875 176.300 0.071 0.000 0.974 134 D CA 0.779 54.819 54.000 0.066 0.000 0.841 134 D CB -0.380 40.453 40.800 0.055 0.000 0.953 134 D HN 0.299 nan 8.370 nan 0.000 0.478 135 D N -0.213 120.232 120.400 0.075 0.000 2.144 135 D HA -0.083 4.558 4.640 0.000 0.000 0.200 135 D C 2.224 178.586 176.300 0.105 0.000 0.978 135 D CA 0.428 54.473 54.000 0.075 0.000 0.833 135 D CB -0.069 40.769 40.800 0.064 0.000 0.961 135 D HN 0.106 nan 8.370 nan 0.000 0.470 136 V N 1.245 121.237 119.914 0.130 0.000 2.323 136 V HA -0.169 3.952 4.120 0.000 0.000 0.244 136 V C 2.248 178.474 176.094 0.221 0.000 1.041 136 V CA 1.451 63.873 62.300 0.204 0.000 1.025 136 V CB -0.414 31.517 31.823 0.179 0.000 0.656 136 V HN 0.156 nan 8.190 nan 0.000 0.451 137 E N 0.317 120.603 120.200 0.144 0.000 2.204 137 E HA -0.133 4.217 4.350 0.000 0.000 0.194 137 E C 2.221 178.881 176.600 0.100 0.000 0.989 137 E CA 1.077 57.546 56.400 0.115 0.000 0.824 137 E CB -0.232 29.510 29.700 0.071 0.000 0.756 137 E HN 0.596 nan 8.360 nan 0.000 0.477 138 A N 1.570 124.448 122.820 0.097 0.000 2.066 138 A HA -0.092 4.228 4.320 0.000 0.000 0.218 138 A C 2.103 179.740 177.584 0.088 0.000 1.157 138 A CA 0.707 52.790 52.037 0.077 0.000 0.670 138 A CB -0.572 18.466 19.000 0.063 0.000 0.804 138 A HN 0.382 nan 8.150 nan 0.000 0.453 139 I N -5.148 115.504 120.570 0.138 0.000 3.861 139 I HA 0.538 4.708 4.170 0.000 0.000 0.329 139 I C 0.984 177.183 176.117 0.137 0.000 1.321 139 I CA 0.546 61.941 61.300 0.158 0.000 1.126 139 I CB 0.053 38.188 38.000 0.226 0.000 1.018 139 I HN 0.269 nan 8.210 nan 0.000 0.407 140 G N 1.029 109.883 108.800 0.090 0.000 2.159 140 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 140 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 140 G C -0.204 174.631 174.900 -0.108 0.000 0.986 140 G CA -0.373 44.711 45.100 -0.027 0.000 0.651 140 G HN 0.342 nan 8.290 nan 0.000 0.523 141 F N 1.859 121.858 119.950 0.082 0.000 2.391 141 F HA 0.498 5.026 4.527 0.001 0.000 0.359 141 F C 0.440 176.242 175.800 0.003 0.000 1.122 141 F CA -1.029 57.005 58.000 0.057 0.000 1.120 141 F CB 1.355 40.427 39.000 0.121 0.000 1.142 141 F HN -0.008 nan 8.300 nan 0.000 0.483 142 D N 3.325 123.811 120.400 0.142 0.000 2.308 142 D HA 0.067 4.708 4.640 0.000 0.000 0.251 142 D C 0.800 177.118 176.300 0.030 0.000 1.127 142 D CA 0.069 54.105 54.000 0.061 0.000 0.876 142 D CB 1.050 41.868 40.800 0.031 0.000 1.176 142 D HN 0.506 nan 8.370 nan 0.000 0.446 143 E N 2.173 122.363 120.200 -0.016 0.000 2.435 143 E HA 0.161 4.511 4.350 0.000 0.000 0.195 143 E C 1.169 177.711 176.600 -0.097 0.000 1.029 143 E CA 0.448 56.795 56.400 -0.088 0.000 0.865 143 E CB -0.082 29.534 29.700 -0.139 0.000 0.833 143 E HN 0.762 nan 8.360 nan 0.000 0.510 144 G N 2.664 111.430 108.800 -0.057 0.000 2.828 144 G HA2 -0.195 3.765 3.960 0.000 0.000 0.463 144 G HA3 -0.195 3.765 3.960 0.000 0.000 0.463 144 G C -2.488 172.364 174.900 -0.081 0.000 1.394 144 G CA -0.489 44.579 45.100 -0.054 0.000 0.862 144 G HN 0.008 nan 8.290 nan 0.000 0.540 145 P HA 0.278 nan 4.420 nan 0.000 0.252 145 P C 0.358 177.598 177.300 -0.100 0.000 1.727 145 P CA -0.107 62.956 63.100 -0.062 0.000 1.134 145 P CB 0.051 31.734 31.700 -0.029 0.000 1.876 146 R N 3.484 123.872 120.500 -0.186 0.000 2.679 146 R HA 0.309 4.649 4.340 0.000 0.000 0.269 146 R C -1.531 174.665 176.300 -0.173 0.000 1.076 146 R CA -1.406 54.505 56.100 -0.315 0.000 1.160 146 R CB -0.228 29.700 30.300 -0.619 0.000 1.054 146 R HN 0.373 nan 8.270 nan 0.000 0.507 147 P HA -0.024 nan 4.420 nan 0.000 0.271 147 P C -0.812 176.491 177.300 0.005 0.000 1.233 147 P CA -0.054 63.026 63.100 -0.033 0.000 0.789 147 P CB 0.489 32.209 31.700 0.034 0.000 0.951 148 E N 0.943 121.158 120.200 0.025 0.000 2.442 148 E HA -0.075 4.275 4.350 0.000 0.000 0.262 148 E C 0.495 177.106 176.600 0.019 0.000 1.004 148 E CA 0.119 56.536 56.400 0.029 0.000 0.928 148 E CB -0.226 29.484 29.700 0.017 0.000 0.937 148 E HN 0.405 nan 8.360 nan 0.000 0.446 149 N N 2.590 121.278 118.700 -0.020 0.000 2.705 149 N HA -0.194 4.547 4.740 0.000 0.000 0.255 149 N C 0.530 175.980 175.510 -0.100 0.000 1.008 149 N CA 0.842 53.827 53.050 -0.108 0.000 0.742 149 N CB -0.739 37.702 38.487 -0.076 0.000 0.906 149 N HN 0.735 nan 8.380 nan 0.000 0.541 150 W N -0.574 120.626 121.300 -0.166 0.000 2.350 150 W HA -0.187 4.473 4.660 0.000 0.000 0.289 150 W C 1.417 177.924 176.519 -0.019 0.000 1.215 150 W CA 0.872 58.059 57.345 -0.263 0.000 1.236 150 W CB -0.956 28.044 29.460 -0.767 0.000 1.130 150 W HN 0.321 nan 8.180 nan 0.000 0.541 151 M N 1.327 120.407 119.600 -0.868 0.000 2.132 151 M HA -0.029 4.451 4.480 0.000 0.000 0.263 151 M C 2.632 178.797 176.300 -0.225 0.000 1.065 151 M CA 2.243 57.133 55.300 -0.684 0.000 1.122 151 M CB -1.172 30.909 32.600 -0.866 0.000 1.365 151 M HN 0.098 nan 8.290 nan 0.000 0.411 152 G N -0.078 108.609 108.800 -0.188 0.000 2.432 152 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 152 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 152 G C 1.507 176.408 174.900 0.002 0.000 1.135 152 G CA 0.919 45.971 45.100 -0.080 0.000 0.767 152 G HN 0.563 nan 8.290 nan 0.000 0.550 153 G N 0.942 109.785 108.800 0.071 0.000 2.418 153 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 153 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 153 G C 1.784 176.763 174.900 0.133 0.000 1.158 153 G CA 0.727 45.917 45.100 0.150 0.000 0.771 153 G HN 0.422 nan 8.290 nan 0.000 0.545 154 L N 0.056 121.388 121.223 0.182 0.000 1.994 154 L HA -0.080 4.260 4.340 0.000 0.000 0.208 154 L C 2.927 179.821 176.870 0.040 0.000 1.071 154 L CA 1.463 56.366 54.840 0.106 0.000 0.745 154 L CB -0.579 41.585 42.059 0.174 0.000 0.892 154 L HN 0.292 nan 8.230 nan 0.000 0.431 155 E N 0.255 120.467 120.200 0.020 0.000 2.097 155 E HA -0.269 4.082 4.350 0.000 0.000 0.196 155 E C 2.229 178.832 176.600 0.004 0.000 1.000 155 E CA 1.329 57.728 56.400 -0.001 0.000 0.804 155 E CB -0.228 29.457 29.700 -0.024 0.000 0.740 155 E HN 0.519 nan 8.360 nan 0.000 0.454 156 A N 1.137 123.964 122.820 0.010 0.000 2.019 156 A HA -0.141 4.180 4.320 0.000 0.000 0.219 156 A C 1.873 179.465 177.584 0.013 0.000 1.164 156 A CA 1.007 53.051 52.037 0.012 0.000 0.644 156 A CB -0.263 18.748 19.000 0.019 0.000 0.805 156 A HN 0.064 nan 8.150 nan 0.000 0.449 157 R N -1.126 119.381 120.500 0.011 0.000 2.335 157 R HA 0.229 4.569 4.340 0.000 0.000 0.223 157 R C 1.082 177.386 176.300 0.007 0.000 0.940 157 R CA 0.467 56.571 56.100 0.006 0.000 1.086 157 R CB -0.174 30.117 30.300 -0.016 0.000 1.073 157 R HN 0.627 nan 8.270 nan 0.000 0.504 158 G N 1.457 110.262 108.800 0.008 0.000 2.160 158 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 158 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 158 G C 0.058 174.963 174.900 0.009 0.000 1.008 158 G CA -0.129 44.976 45.100 0.008 0.000 0.724 158 G HN 0.301 nan 8.290 nan 0.000 0.514 159 I N 2.399 122.975 120.570 0.009 0.000 2.359 159 I HA 0.293 4.463 4.170 0.000 0.000 0.284 159 I C 1.134 177.263 176.117 0.020 0.000 1.018 159 I CA -0.368 60.942 61.300 0.016 0.000 1.173 159 I CB 1.183 39.190 38.000 0.013 0.000 1.326 159 I HN 0.255 nan 8.210 nan 0.000 0.462 160 T N 3.288 117.852 114.554 0.017 0.000 2.900 160 T HA 0.451 4.801 4.350 0.000 0.000 0.307 160 T C -0.094 174.618 174.700 0.019 0.000 1.065 160 T CA -0.531 61.575 62.100 0.010 0.000 1.105 160 T CB 1.481 70.353 68.868 0.007 0.000 0.979 160 T HN 0.219 nan 8.240 nan 0.000 0.544 161 V N 2.214 122.129 119.914 0.002 0.000 2.638 161 V HA 0.611 4.731 4.120 0.000 0.000 0.306 161 V C 0.003 176.090 176.094 -0.010 0.000 1.052 161 V CA -0.763 61.540 62.300 0.005 0.000 0.885 161 V CB 2.232 34.031 31.823 -0.040 0.000 0.999 161 V HN 1.191 nan 8.190 nan 0.000 0.424 162 T N 2.651 117.213 114.554 0.013 0.000 2.886 162 T HA 0.668 5.018 4.350 0.000 0.000 0.292 162 T C -0.529 174.187 174.700 0.027 0.000 1.012 162 T CA -0.407 61.697 62.100 0.007 0.000 0.982 162 T CB 1.982 70.855 68.868 0.009 0.000 1.018 162 T HN 0.780 nan 8.240 nan 0.000 0.451 163 T N 0.124 114.689 114.554 0.018 0.000 2.883 163 T HA 0.610 4.960 4.350 0.000 0.000 0.296 163 T C 0.804 175.521 174.700 0.029 0.000 1.117 163 T CA 0.765 62.890 62.100 0.042 0.000 1.006 163 T CB 1.084 69.987 68.868 0.058 0.000 1.191 163 T HN 1.157 nan 8.240 nan 0.000 0.508 164 G N 1.269 110.093 108.800 0.039 0.000 2.143 164 G HA2 -0.168 3.792 3.960 0.000 0.000 0.249 164 G HA3 -0.168 3.792 3.960 0.000 0.000 0.249 164 G C -0.068 174.844 174.900 0.019 0.000 0.981 164 G CA 0.283 45.399 45.100 0.027 0.000 0.665 164 G HN 0.941 nan 8.290 nan 0.000 0.528 165 L N 1.382 122.617 121.223 0.021 0.000 2.361 165 L HA 0.640 4.980 4.340 0.000 0.000 0.278 165 L C 1.379 178.257 176.870 0.013 0.000 1.113 165 L CA 0.103 54.951 54.840 0.013 0.000 0.849 165 L CB 0.198 42.263 42.059 0.011 0.000 1.155 165 L HN 0.587 nan 8.230 nan 0.000 0.452 166 L N 4.632 125.859 121.223 0.007 0.000 3.737 166 L HA -0.336 4.004 4.340 0.000 0.000 0.418 166 L C 1.857 178.730 176.870 0.005 0.000 1.216 166 L CA 0.891 55.734 54.840 0.005 0.000 0.915 166 L CB -1.363 40.699 42.059 0.005 0.000 1.834 166 L HN 0.827 nan 8.230 nan 0.000 0.943 167 R N 0.635 121.141 120.500 0.009 0.000 2.091 167 R HA -0.194 4.146 4.340 0.000 0.000 0.238 167 R C 1.599 177.901 176.300 0.004 0.000 1.136 167 R CA 2.178 58.285 56.100 0.011 0.000 0.959 167 R CB 0.052 30.361 30.300 0.017 0.000 0.856 167 R HN 0.482 nan 8.270 nan 0.000 0.437 168 D N 0.086 120.487 120.400 0.002 0.000 2.117 168 D HA -0.138 4.502 4.640 0.000 0.000 0.197 168 D C 1.728 178.024 176.300 -0.007 0.000 0.987 168 D CA 1.549 55.548 54.000 -0.001 0.000 0.829 168 D CB -0.204 40.595 40.800 -0.001 0.000 0.961 168 D HN 0.415 nan 8.370 nan 0.000 0.460 169 A N 1.160 123.974 122.820 -0.010 0.000 1.898 169 A HA -0.009 4.311 4.320 0.000 0.000 0.216 169 A C 2.335 179.902 177.584 -0.028 0.000 1.181 169 A CA 2.025 54.052 52.037 -0.017 0.000 0.620 169 A CB -0.621 18.370 19.000 -0.015 0.000 0.819 169 A HN 0.228 nan 8.150 nan 0.000 0.442 170 A N -0.976 121.828 122.820 -0.026 0.000 1.902 170 A HA -0.192 4.128 4.320 0.000 0.000 0.217 170 A C 2.296 179.851 177.584 -0.049 0.000 1.181 170 A CA 1.715 53.726 52.037 -0.044 0.000 0.623 170 A CB -1.291 17.694 19.000 -0.026 0.000 0.818 170 A HN 0.587 nan 8.150 nan 0.000 0.443 171 C N -1.157 118.129 119.300 -0.023 0.000 2.429 171 C HA 0.055 4.515 4.460 0.000 0.000 0.277 171 C C 3.325 178.304 174.990 -0.019 0.000 1.262 171 C CA 0.744 59.753 59.018 -0.015 0.000 1.733 171 C CB -1.318 26.422 27.740 0.000 0.000 2.010 171 C HN 0.708 nan 8.230 nan 0.000 0.483 172 A N 0.307 123.114 122.820 -0.021 0.000 1.908 172 A HA -0.134 4.187 4.320 0.000 0.000 0.218 172 A C 2.082 179.649 177.584 -0.029 0.000 1.181 172 A CA 1.559 53.584 52.037 -0.021 0.000 0.627 172 A CB -0.605 18.383 19.000 -0.021 0.000 0.818 172 A HN 0.620 nan 8.150 nan 0.000 0.445 173 L N -0.794 120.399 121.223 -0.050 0.000 2.093 173 L HA -0.144 4.196 4.340 0.000 0.000 0.208 173 L C 2.534 179.365 176.870 -0.065 0.000 1.085 173 L CA 0.840 55.639 54.840 -0.068 0.000 0.755 173 L CB -0.481 41.513 42.059 -0.110 0.000 0.904 173 L HN 0.365 nan 8.230 nan 0.000 0.435 174 L N -0.612 120.560 121.223 -0.084 0.000 2.046 174 L HA -0.200 4.140 4.340 0.000 0.000 0.208 174 L C 2.811 179.711 176.870 0.051 0.000 1.077 174 L CA 1.291 56.093 54.840 -0.063 0.000 0.747 174 L CB -0.391 41.631 42.059 -0.062 0.000 0.896 174 L HN 0.200 nan 8.230 nan 0.000 0.432 175 R N 0.113 120.629 120.500 0.026 0.000 2.092 175 R HA -0.182 4.158 4.340 0.000 0.000 0.231 175 R C 2.203 178.520 176.300 0.029 0.000 1.119 175 R CA 1.554 57.674 56.100 0.033 0.000 0.970 175 R CB -0.220 30.087 30.300 0.013 0.000 0.864 175 R HN 0.559 nan 8.270 nan 0.000 0.440 176 E N -0.217 119.995 120.200 0.020 0.000 2.152 176 E HA -0.231 4.119 4.350 0.000 0.000 0.192 176 E C 1.684 178.297 176.600 0.022 0.000 0.983 176 E CA 0.853 57.256 56.400 0.004 0.000 0.818 176 E CB -0.427 29.265 29.700 -0.013 0.000 0.758 176 E HN 0.412 nan 8.360 nan 0.000 0.467 177 Y N 2.123 122.387 120.300 -0.061 0.000 2.181 177 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 177 Y C 2.088 177.982 175.900 -0.010 0.000 1.146 177 Y CA 2.090 60.162 58.100 -0.045 0.000 1.164 177 Y CB -0.452 37.968 38.460 -0.066 0.000 0.982 177 Y HN 0.098 nan 8.280 nan 0.000 0.515 178 N N 0.335 119.057 118.700 0.037 0.000 2.166 178 N HA -0.157 4.584 4.740 0.000 0.000 0.186 178 N C 1.743 177.184 175.510 -0.115 0.000 1.019 178 N CA 1.470 54.499 53.050 -0.036 0.000 0.856 178 N CB -0.478 38.053 38.487 0.073 0.000 0.993 178 N HN 0.476 nan 8.380 nan 0.000 0.426 179 A N -1.209 121.558 122.820 -0.089 0.000 2.067 179 A HA 0.023 4.343 4.320 0.000 0.000 0.217 179 A C 1.903 179.412 177.584 -0.125 0.000 1.156 179 A CA 0.864 52.848 52.037 -0.088 0.000 0.683 179 A CB -0.374 18.590 19.000 -0.061 0.000 0.808 179 A HN 0.511 nan 8.150 nan 0.000 0.455 180 c N -0.602 117.893 118.600 -0.176 0.000 3.183 180 c HA 0.238 4.808 4.570 0.000 0.000 0.285 180 c C 1.745 175.692 174.090 -0.238 0.000 1.313 180 c CA -0.268 55.951 56.329 -0.183 0.000 1.711 180 c CB -1.409 41.012 42.510 -0.149 0.000 2.135 180 c HN 0.696 nan 8.230 nan 0.000 0.651 181 N N 1.023 119.518 118.700 -0.341 0.000 2.383 181 N HA 0.033 4.773 4.740 0.000 0.000 0.192 181 N C 0.847 176.247 175.510 -0.182 0.000 1.141 181 N CA 0.046 52.874 53.050 -0.370 0.000 0.851 181 N CB 0.245 38.333 38.487 -0.665 0.000 0.976 181 N HN 0.581 nan 8.380 nan 0.000 0.465 182 G N -0.246 108.474 108.800 -0.133 0.000 2.535 182 G HA2 0.271 4.231 3.960 0.000 0.000 0.303 182 G HA3 0.271 4.231 3.960 0.000 0.000 0.303 182 G C 1.182 176.056 174.900 -0.045 0.000 1.237 182 G CA -0.371 44.683 45.100 -0.077 0.000 0.986 182 G HN 0.052 nan 8.290 nan 0.000 0.494 183 V N -1.331 118.571 119.914 -0.021 0.000 3.052 183 V HA 0.218 4.338 4.120 0.000 0.000 0.254 183 V C 1.326 177.436 176.094 0.027 0.000 1.100 183 V CA 0.764 63.067 62.300 0.006 0.000 1.112 183 V CB -1.015 30.813 31.823 0.009 0.000 0.738 183 V HN 0.632 nan 8.190 nan 0.000 0.469 184 I N 0.113 120.692 120.570 0.015 0.000 2.441 184 I HA 0.364 4.534 4.170 0.000 0.000 0.287 184 I C 0.143 176.292 176.117 0.054 0.000 1.049 184 I CA -0.780 60.545 61.300 0.042 0.000 1.381 184 I CB 0.320 38.336 38.000 0.026 0.000 1.409 184 I HN 0.291 nan 8.210 nan 0.000 0.523 185 Y N 7.145 127.434 120.300 -0.019 0.000 2.717 185 Y HA 0.086 4.636 4.550 0.000 0.000 0.330 185 Y C -0.084 175.805 175.900 -0.019 0.000 1.217 185 Y CA 0.483 58.572 58.100 -0.018 0.000 1.506 185 Y CB 0.241 38.694 38.460 -0.013 0.000 1.268 185 Y HN 0.823 nan 8.280 nan 0.000 0.561 186 N N 4.706 122.986 118.700 -0.701 0.000 2.549 186 N HA 0.277 5.017 4.740 0.000 0.000 0.281 186 N C -0.093 174.932 175.510 -0.808 0.000 1.084 186 N CA 0.180 52.896 53.050 -0.556 0.000 0.862 186 N CB 1.417 39.737 38.487 -0.278 0.000 1.333 186 N HN 0.791 nan 8.380 nan 0.000 0.523 187 A N 3.603 125.958 122.820 -0.775 0.000 2.070 187 A HA -0.084 4.236 4.320 0.000 0.000 0.220 187 A C 1.885 179.332 177.584 -0.229 0.000 1.159 187 A CA 1.022 52.773 52.037 -0.478 0.000 0.656 187 A CB -0.161 18.802 19.000 -0.062 0.000 0.800 187 A HN 0.749 nan 8.150 nan 0.000 0.453 188 R N -1.078 119.303 120.500 -0.199 0.000 2.189 188 R HA -0.043 4.298 4.340 0.000 0.000 0.223 188 R C 0.568 176.796 176.300 -0.121 0.000 1.092 188 R CA 0.574 56.600 56.100 -0.123 0.000 0.989 188 R CB -0.626 29.613 30.300 -0.101 0.000 0.876 188 R HN 0.559 nan 8.270 nan 0.000 0.457 189 c N 0.000 118.498 118.600 -0.170 0.000 2.653 189 c HA 0.000 4.570 4.570 0.000 0.000 0.325 189 c CA 0.000 56.249 56.329 -0.132 0.000 1.963 189 c CB 0.000 42.417 42.510 -0.154 0.000 2.134 189 c HN 0.000 nan 8.230 nan 0.000 0.568