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 3dpj_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQAQTRDQIV AAADELFYRQ GFAQTSFVDI SAAVGISRGN FYYHFKTKDE DATA SEQUENCE ILAEVIRLRL ARTAQXLADW QGTGDSPRAR IASFIDLXIX NRAKITRYGC DATA SEQUENCE PVGSLCTELS KLDHAAQGQA NGLFTLFRDW LQRQFAEAGC TTEAPALAXH DATA SEQUENCE LLARSQGAAT LAQSFHDEGF LRSEVADXHR WLDNTLPXTT 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.130 176.094 0.059 0.000 1.182 2 V CA 0.000 62.326 62.300 0.043 0.000 1.235 2 V CB 0.000 31.841 31.823 0.031 0.000 1.184 3 Q N 4.412 124.269 119.800 0.094 0.000 3.254 3 Q HA 0.561 4.902 4.340 0.002 0.000 0.315 3 Q C 0.895 177.040 176.000 0.240 0.000 1.405 3 Q CA 0.331 56.213 55.803 0.133 0.000 0.966 3 Q CB 1.151 29.936 28.738 0.079 0.000 1.706 3 Q HN 0.903 nan 8.270 nan 0.000 0.525 4 A N 1.242 124.151 122.820 0.149 0.000 1.909 4 A HA -0.091 4.230 4.320 0.002 0.000 0.210 4 A C 1.777 179.427 177.584 0.109 0.000 1.273 4 A CA 0.378 52.497 52.037 0.137 0.000 0.654 4 A CB 0.066 19.106 19.000 0.066 0.000 0.945 4 A HN 0.410 nan 8.150 nan 0.000 0.471 5 Q N -0.203 119.631 119.800 0.057 0.000 2.437 5 Q HA -0.049 4.292 4.340 0.002 0.000 0.210 5 Q C 1.745 177.746 176.000 0.002 0.000 0.972 5 Q CA 1.440 57.257 55.803 0.023 0.000 0.903 5 Q CB -0.753 27.991 28.738 0.010 0.000 0.967 5 Q HN 0.615 nan 8.270 nan 0.000 0.486 6 T N -0.260 114.299 114.554 0.009 0.000 2.995 6 T HA -0.117 4.234 4.350 0.002 0.000 0.269 6 T C 1.690 176.298 174.700 -0.153 0.000 1.091 6 T CA 0.904 62.976 62.100 -0.047 0.000 1.128 6 T CB -0.026 68.829 68.868 -0.021 0.000 0.891 6 T HN 0.313 nan 8.240 nan 0.000 0.492 7 R N 0.474 120.877 120.500 -0.162 0.000 2.073 7 R HA -0.088 4.254 4.340 0.002 0.000 0.234 7 R C 1.824 178.068 176.300 -0.093 0.000 1.134 7 R CA 1.983 57.920 56.100 -0.271 0.000 0.952 7 R CB -0.329 29.959 30.300 -0.020 0.000 0.850 7 R HN 0.307 nan 8.270 nan 0.000 0.433 8 D N 0.327 120.705 120.400 -0.037 0.000 2.311 8 D HA -0.199 4.442 4.640 0.002 0.000 0.212 8 D C 1.654 177.918 176.300 -0.061 0.000 0.972 8 D CA 0.980 54.963 54.000 -0.028 0.000 0.887 8 D CB -0.061 40.727 40.800 -0.019 0.000 0.915 8 D HN 0.466 nan 8.370 nan 0.000 0.497 9 Q N 0.247 119.999 119.800 -0.080 0.000 2.230 9 Q HA -0.077 4.265 4.340 0.002 0.000 0.202 9 Q C 2.247 178.187 176.000 -0.101 0.000 0.963 9 Q CA 0.669 56.423 55.803 -0.082 0.000 0.866 9 Q CB 0.092 28.785 28.738 -0.076 0.000 0.931 9 Q HN 0.494 nan 8.270 nan 0.000 0.452 10 I N -4.071 116.421 120.570 -0.130 0.000 3.228 10 I HA 0.015 4.186 4.170 0.002 0.000 0.279 10 I C 1.653 177.654 176.117 -0.193 0.000 1.221 10 I CA 0.178 61.390 61.300 -0.148 0.000 1.458 10 I CB 0.025 37.912 38.000 -0.188 0.000 1.105 10 I HN -0.121 nan 8.210 nan 0.000 0.445 11 V N 2.079 121.890 119.914 -0.172 0.000 2.515 11 V HA -0.157 3.965 4.120 0.002 0.000 0.250 11 V C 3.025 179.009 176.094 -0.185 0.000 1.058 11 V CA 1.946 64.129 62.300 -0.195 0.000 1.064 11 V CB -0.796 30.961 31.823 -0.109 0.000 0.675 11 V HN 0.607 nan 8.190 nan 0.000 0.461 12 A N -0.250 122.487 122.820 -0.139 0.000 1.968 12 A HA 0.062 4.384 4.320 0.002 0.000 0.217 12 A C 2.367 179.870 177.584 -0.136 0.000 1.169 12 A CA 1.627 53.592 52.037 -0.120 0.000 0.638 12 A CB -0.486 18.462 19.000 -0.086 0.000 0.812 12 A HN 0.521 nan 8.150 nan 0.000 0.446 13 A N -0.034 122.698 122.820 -0.147 0.000 1.897 13 A HA 0.270 4.591 4.320 0.002 0.000 0.215 13 A C 2.486 179.929 177.584 -0.235 0.000 1.181 13 A CA 1.730 53.680 52.037 -0.144 0.000 0.620 13 A CB -0.974 17.962 19.000 -0.106 0.000 0.821 13 A HN 0.925 nan 8.150 nan 0.000 0.443 14 A N 0.232 122.829 122.820 -0.373 0.000 1.858 14 A HA -0.218 4.103 4.320 0.002 0.000 0.216 14 A C 1.819 178.913 177.584 -0.817 0.000 1.190 14 A CA 2.259 53.810 52.037 -0.811 0.000 0.617 14 A CB -0.876 17.580 19.000 -0.906 0.000 0.827 14 A HN 0.529 nan 8.150 nan 0.000 0.443 15 D N -0.582 119.561 120.400 -0.428 0.000 2.205 15 D HA -0.256 4.386 4.640 0.002 0.000 0.190 15 D C 1.892 178.146 176.300 -0.077 0.000 1.002 15 D CA 2.103 55.995 54.000 -0.181 0.000 0.848 15 D CB -0.257 40.464 40.800 -0.131 0.000 0.975 15 D HN 0.420 nan 8.370 nan 0.000 0.449 16 E N -0.401 119.748 120.200 -0.086 0.000 2.070 16 E HA -0.141 4.210 4.350 0.002 0.000 0.197 16 E C 2.326 178.910 176.600 -0.026 0.000 1.004 16 E CA 0.988 57.372 56.400 -0.027 0.000 0.805 16 E CB -0.471 29.201 29.700 -0.047 0.000 0.744 16 E HN 0.421 nan 8.360 nan 0.000 0.451 17 L N -0.626 120.551 121.223 -0.076 0.000 2.027 17 L HA -0.141 4.201 4.340 0.002 0.000 0.206 17 L C 2.149 179.126 176.870 0.178 0.000 1.074 17 L CA 0.804 55.641 54.840 -0.005 0.000 0.745 17 L CB -0.362 41.676 42.059 -0.036 0.000 0.898 17 L HN 0.198 nan 8.230 nan 0.000 0.433 18 F N -1.256 118.724 119.950 0.051 0.000 2.216 18 F HA -0.240 4.288 4.527 0.002 0.000 0.300 18 F C 2.426 178.283 175.800 0.095 0.000 1.085 18 F CA 0.553 58.609 58.000 0.094 0.000 1.326 18 F CB -1.274 37.807 39.000 0.136 0.000 1.027 18 F HN 0.105 nan 8.300 nan 0.000 0.497 19 Y N 1.696 122.046 120.300 0.084 0.000 2.133 19 Y HA -0.142 4.409 4.550 0.002 0.000 0.287 19 Y C 2.279 178.064 175.900 -0.191 0.000 1.134 19 Y CA 1.694 59.764 58.100 -0.051 0.000 1.133 19 Y CB -0.525 37.867 38.460 -0.113 0.000 0.987 19 Y HN -0.037 nan 8.280 nan 0.000 0.502 20 R N -0.495 119.705 120.500 -0.500 0.000 2.276 20 R HA 0.045 4.386 4.340 0.002 0.000 0.196 20 R C 1.778 177.917 176.300 -0.268 0.000 0.961 20 R CA 0.934 56.492 56.100 -0.904 0.000 1.024 20 R CB 0.000 29.815 30.300 -0.809 0.000 0.940 20 R HN 0.474 nan 8.270 nan 0.000 0.480 21 Q N -0.397 119.355 119.800 -0.079 0.000 2.322 21 Q HA 0.203 4.544 4.340 0.002 0.000 0.250 21 Q C 0.160 176.187 176.000 0.045 0.000 0.853 21 Q CA 0.295 56.111 55.803 0.021 0.000 0.951 21 Q CB 1.734 30.506 28.738 0.056 0.000 1.114 21 Q HN 0.333 nan 8.270 nan 0.000 0.523 22 G N 0.891 109.735 108.800 0.074 0.000 2.690 22 G HA2 -0.277 3.684 3.960 0.002 0.000 0.686 22 G HA3 -0.277 3.684 3.960 0.002 0.000 0.686 22 G C -0.372 174.545 174.900 0.029 0.000 1.277 22 G CA -0.226 44.912 45.100 0.064 0.000 0.799 22 G HN 0.201 nan 8.290 nan 0.000 0.613 23 F N 1.800 121.595 119.950 -0.257 0.000 2.149 23 F HA 0.354 4.882 4.527 0.002 0.000 0.294 23 F C 2.550 178.078 175.800 -0.453 0.000 1.095 23 F CA 2.559 60.146 58.000 -0.688 0.000 1.276 23 F CB -0.478 38.062 39.000 -0.767 0.000 1.023 23 F HN 0.924 nan 8.300 nan 0.000 0.480 24 A N 0.045 122.528 122.820 -0.561 0.000 1.969 24 A HA -0.108 4.213 4.320 0.002 0.000 0.218 24 A C 1.807 179.181 177.584 -0.350 0.000 1.169 24 A CA 1.231 52.921 52.037 -0.578 0.000 0.635 24 A CB -0.581 18.258 19.000 -0.268 0.000 0.810 24 A HN 0.572 nan 8.150 nan 0.000 0.445 25 Q N 0.266 119.942 119.800 -0.206 0.000 2.365 25 Q HA 0.080 4.421 4.340 0.002 0.000 0.203 25 Q C -0.413 175.545 176.000 -0.071 0.000 0.929 25 Q CA 0.342 56.076 55.803 -0.114 0.000 0.948 25 Q CB -0.275 28.429 28.738 -0.056 0.000 1.043 25 Q HN 0.426 nan 8.270 nan 0.000 0.505 26 T N 1.786 116.292 114.554 -0.081 0.000 2.795 26 T HA 0.361 4.712 4.350 0.002 0.000 0.282 26 T C 0.242 174.977 174.700 0.059 0.000 0.980 26 T CA -0.389 61.756 62.100 0.075 0.000 1.012 26 T CB 1.433 70.520 68.868 0.366 0.000 0.936 26 T HN 0.247 nan 8.240 nan 0.000 0.457 27 S N 2.166 117.912 115.700 0.078 0.000 2.747 27 S HA 0.572 5.044 4.470 0.002 0.000 0.300 27 S C 0.668 175.386 174.600 0.196 0.000 1.121 27 S CA -0.761 57.475 58.200 0.060 0.000 0.995 27 S CB 0.564 63.763 63.200 -0.002 0.000 1.113 27 S HN 0.341 nan 8.310 nan 0.000 0.547 28 F N 0.557 120.434 119.950 -0.121 0.000 2.146 28 F HA -0.018 4.509 4.527 0.002 0.000 0.298 28 F C 2.690 178.198 175.800 -0.486 0.000 1.096 28 F CA 0.566 58.341 58.000 -0.375 0.000 1.275 28 F CB -1.226 37.485 39.000 -0.482 0.000 1.008 28 F HN 0.541 nan 8.300 nan 0.000 0.480 29 V N 0.491 120.344 119.914 -0.102 0.000 2.233 29 V HA -0.299 3.822 4.120 0.002 0.000 0.247 29 V C 2.118 178.154 176.094 -0.096 0.000 1.050 29 V CA 2.561 64.782 62.300 -0.131 0.000 1.010 29 V CB -0.564 31.216 31.823 -0.072 0.000 0.637 29 V HN 0.192 nan 8.190 nan 0.000 0.444 30 D N 0.366 120.743 120.400 -0.037 0.000 2.177 30 D HA -0.249 4.392 4.640 0.002 0.000 0.189 30 D C 2.033 178.318 176.300 -0.025 0.000 1.002 30 D CA 2.753 56.745 54.000 -0.013 0.000 0.845 30 D CB -0.509 40.309 40.800 0.029 0.000 0.960 30 D HN 0.592 nan 8.370 nan 0.000 0.447 31 I N 1.036 121.599 120.570 -0.012 0.000 2.163 31 I HA -0.277 3.894 4.170 0.002 0.000 0.243 31 I C 2.584 178.701 176.117 -0.000 0.000 1.085 31 I CA 1.586 62.884 61.300 -0.003 0.000 1.347 31 I CB -0.319 37.722 38.000 0.069 0.000 1.044 31 I HN 0.024 nan 8.210 nan 0.000 0.408 32 S N 0.944 116.572 115.700 -0.121 0.000 2.453 32 S HA -0.028 4.444 4.470 0.002 0.000 0.231 32 S C 2.139 176.710 174.600 -0.050 0.000 1.005 32 S CA 0.646 58.806 58.200 -0.067 0.000 0.949 32 S CB -0.409 62.573 63.200 -0.362 0.000 0.774 32 S HN 0.380 nan 8.310 nan 0.000 0.510 33 A N 1.937 124.716 122.820 -0.069 0.000 1.930 33 A HA 0.372 4.693 4.320 0.002 0.000 0.217 33 A C 2.499 180.067 177.584 -0.026 0.000 1.175 33 A CA 1.492 53.503 52.037 -0.044 0.000 0.627 33 A CB -1.417 17.558 19.000 -0.043 0.000 0.815 33 A HN 0.813 nan 8.150 nan 0.000 0.443 34 A N -0.057 122.748 122.820 -0.024 0.000 1.835 34 A HA -0.053 4.268 4.320 0.002 0.000 0.215 34 A C 2.271 179.844 177.584 -0.018 0.000 1.199 34 A CA 2.296 54.320 52.037 -0.022 0.000 0.615 34 A CB -1.326 17.656 19.000 -0.030 0.000 0.838 34 A HN 1.240 nan 8.150 nan 0.000 0.444 35 V N -1.889 118.017 119.914 -0.013 0.000 3.380 35 V HA 0.406 4.527 4.120 0.002 0.000 0.268 35 V C 1.086 177.176 176.094 -0.006 0.000 1.168 35 V CA 0.659 62.951 62.300 -0.013 0.000 1.156 35 V CB -1.590 30.223 31.823 -0.016 0.000 0.785 35 V HN 1.900 nan 8.190 nan 0.000 0.487 36 G N 1.701 110.499 108.800 -0.003 0.000 2.434 36 G HA2 -0.179 3.782 3.960 0.002 0.000 0.224 36 G HA3 -0.179 3.782 3.960 0.002 0.000 0.224 36 G C -0.576 174.329 174.900 0.008 0.000 0.807 36 G CA 0.460 45.558 45.100 -0.004 0.000 1.113 36 G HN 1.747 nan 8.290 nan 0.000 0.327 37 I N -1.063 119.518 120.570 0.019 0.000 2.918 37 I HA 0.742 4.914 4.170 0.002 0.000 0.301 37 I C 0.457 176.589 176.117 0.025 0.000 1.312 37 I CA -0.925 60.396 61.300 0.036 0.000 1.007 37 I CB 1.822 39.871 38.000 0.082 0.000 1.281 37 I HN 0.633 nan 8.210 nan 0.000 0.440 38 S N 2.647 118.364 115.700 0.027 0.000 2.587 38 S HA 0.154 4.625 4.470 0.002 0.000 0.260 38 S C 1.112 175.731 174.600 0.032 0.000 1.353 38 S CA 0.163 58.377 58.200 0.023 0.000 0.995 38 S CB 0.957 64.176 63.200 0.032 0.000 0.912 38 S HN 1.003 nan 8.310 nan 0.000 0.568 39 R N 0.213 120.720 120.500 0.013 0.000 2.148 39 R HA 0.082 4.423 4.340 0.002 0.000 0.227 39 R C 1.851 178.219 176.300 0.113 0.000 1.103 39 R CA 1.414 57.480 56.100 -0.057 0.000 0.983 39 R CB -1.069 29.249 30.300 0.030 0.000 0.874 39 R HN 0.697 nan 8.270 nan 0.000 0.451 40 G N 0.132 109.050 108.800 0.197 0.000 2.603 40 G HA2 -0.185 3.776 3.960 0.002 0.000 0.214 40 G HA3 -0.185 3.776 3.960 0.002 0.000 0.214 40 G C 1.149 176.186 174.900 0.228 0.000 1.140 40 G CA 0.074 45.331 45.100 0.261 0.000 0.800 40 G HN 0.338 nan 8.290 nan 0.000 0.533 41 N N -0.409 118.380 118.700 0.148 0.000 2.446 41 N HA 0.040 4.781 4.740 0.002 0.000 0.179 41 N C 1.388 177.033 175.510 0.225 0.000 1.054 41 N CA 0.116 53.234 53.050 0.113 0.000 0.905 41 N CB -0.118 38.388 38.487 0.031 0.000 0.973 41 N HN 0.303 nan 8.380 nan 0.000 0.448 42 F N -0.340 119.635 119.950 0.041 0.000 2.243 42 F HA 0.095 4.623 4.527 0.001 0.000 0.287 42 F C 1.308 177.163 175.800 0.091 0.000 1.067 42 F CA 0.694 58.678 58.000 -0.026 0.000 1.304 42 F CB -0.451 38.387 39.000 -0.270 0.000 1.087 42 F HN -0.091 nan 8.300 nan 0.000 0.513 43 Y N -0.522 120.031 120.300 0.422 0.000 2.556 43 Y HA -0.231 4.320 4.550 0.001 0.000 0.290 43 Y C 1.953 177.944 175.900 0.151 0.000 1.149 43 Y CA 0.811 59.089 58.100 0.297 0.000 1.329 43 Y CB -1.763 36.880 38.460 0.305 0.000 0.975 43 Y HN 0.345 nan 8.280 nan 0.000 0.561 44 Y N -0.506 119.894 120.300 0.168 0.000 2.716 44 Y HA -0.204 4.347 4.550 0.002 0.000 0.302 44 Y C 1.056 176.786 175.900 -0.284 0.000 1.160 44 Y CA 1.292 59.380 58.100 -0.019 0.000 1.362 44 Y CB -0.171 38.288 38.460 -0.002 0.000 0.988 44 Y HN 0.233 nan 8.280 nan 0.000 0.546 45 H N -3.139 115.822 119.070 -0.182 0.000 1.985 45 H HA 0.275 4.832 4.556 0.002 0.000 0.159 45 H C -0.918 174.097 175.328 -0.521 0.000 1.010 45 H CA 0.041 55.835 56.048 -0.423 0.000 1.075 45 H CB 0.053 29.593 29.762 -0.370 0.000 0.963 45 H HN -0.062 nan 8.280 nan 0.000 0.330 46 F N 1.588 121.494 119.950 -0.074 0.000 2.469 46 F HA 0.380 4.908 4.527 0.002 0.000 0.332 46 F C 0.956 176.919 175.800 0.272 0.000 1.103 46 F CA -0.587 57.427 58.000 0.024 0.000 0.979 46 F CB 1.842 40.800 39.000 -0.071 0.000 1.137 46 F HN -0.044 nan 8.300 nan 0.000 0.463 47 K N 0.191 120.895 120.400 0.507 0.000 2.367 47 K HA 0.144 4.465 4.320 0.002 0.000 0.195 47 K C 0.299 177.270 176.600 0.618 0.000 1.060 47 K CA 0.385 56.976 56.287 0.507 0.000 1.022 47 K CB 0.691 33.325 32.500 0.224 0.000 0.894 47 K HN 0.717 nan 8.250 nan 0.000 0.540 48 T N -2.349 112.607 114.554 0.670 0.000 2.896 48 T HA 0.341 4.692 4.350 0.002 0.000 0.297 48 T C 0.568 175.688 174.700 0.701 0.000 1.108 48 T CA -0.898 61.535 62.100 0.555 0.000 1.004 48 T CB 2.642 71.694 68.868 0.308 0.000 1.159 48 T HN -0.184 nan 8.240 nan 0.000 0.499 49 K N 0.330 121.044 120.400 0.522 0.000 2.057 49 K HA -0.101 4.221 4.320 0.002 0.000 0.207 49 K C 1.418 178.367 176.600 0.582 0.000 1.049 49 K CA 1.783 58.447 56.287 0.628 0.000 0.931 49 K CB -0.190 32.505 32.500 0.325 0.000 0.714 49 K HN 0.598 nan 8.250 nan 0.000 0.440 50 D N 0.926 121.622 120.400 0.495 0.000 2.228 50 D HA -0.166 4.476 4.640 0.002 0.000 0.203 50 D C 1.594 178.059 176.300 0.275 0.000 0.988 50 D CA 1.103 55.325 54.000 0.371 0.000 0.864 50 D CB -0.035 40.974 40.800 0.349 0.000 0.928 50 D HN 0.335 nan 8.370 nan 0.000 0.469 51 E N -0.027 120.375 120.200 0.336 0.000 2.072 51 E HA -0.086 4.265 4.350 0.002 0.000 0.191 51 E C 2.305 178.987 176.600 0.137 0.000 0.985 51 E CA 0.408 57.043 56.400 0.391 0.000 0.801 51 E CB 0.048 30.173 29.700 0.708 0.000 0.750 51 E HN 0.320 nan 8.360 nan 0.000 0.452 52 I N 0.748 121.208 120.570 -0.183 0.000 2.252 52 I HA -0.234 3.937 4.170 0.002 0.000 0.245 52 I C 2.453 178.540 176.117 -0.049 0.000 1.102 52 I CA 0.372 61.361 61.300 -0.519 0.000 1.385 52 I CB -0.099 37.730 38.000 -0.285 0.000 1.064 52 I HN 0.136 nan 8.210 nan 0.000 0.414 53 L N 1.418 122.745 121.223 0.173 0.000 2.012 53 L HA -0.203 4.138 4.340 0.002 0.000 0.210 53 L C 2.629 179.501 176.870 0.003 0.000 1.073 53 L CA 2.239 57.126 54.840 0.078 0.000 0.748 53 L CB -0.800 41.055 42.059 -0.341 0.000 0.891 53 L HN 0.200 nan 8.230 nan 0.000 0.431 54 A N -0.763 122.076 122.820 0.032 0.000 1.917 54 A HA -0.254 4.067 4.320 0.002 0.000 0.219 54 A C 2.179 179.787 177.584 0.040 0.000 1.182 54 A CA 2.091 54.156 52.037 0.047 0.000 0.633 54 A CB -0.702 18.358 19.000 0.100 0.000 0.819 54 A HN 0.642 nan 8.150 nan 0.000 0.448 55 E N -0.450 119.776 120.200 0.043 0.000 2.152 55 E HA -0.071 4.280 4.350 0.002 0.000 0.192 55 E C 2.130 178.721 176.600 -0.017 0.000 0.983 55 E CA 1.127 57.548 56.400 0.035 0.000 0.818 55 E CB -0.259 29.486 29.700 0.074 0.000 0.758 55 E HN 0.464 nan 8.360 nan 0.000 0.467 56 V N 1.623 121.518 119.914 -0.032 0.000 2.307 56 V HA -0.223 3.899 4.120 0.002 0.000 0.245 56 V C 2.368 178.444 176.094 -0.030 0.000 1.045 56 V CA 1.312 63.589 62.300 -0.038 0.000 1.024 56 V CB -0.384 31.439 31.823 0.000 0.000 0.651 56 V HN 0.189 nan 8.190 nan 0.000 0.449 57 I N -0.324 120.233 120.570 -0.022 0.000 2.226 57 I HA -0.260 3.911 4.170 0.002 0.000 0.245 57 I C 2.759 178.855 176.117 -0.036 0.000 1.100 57 I CA 1.566 62.845 61.300 -0.036 0.000 1.374 57 I CB -0.432 37.545 38.000 -0.038 0.000 1.057 57 I HN 0.238 nan 8.210 nan 0.000 0.413 58 R N 0.372 120.859 120.500 -0.021 0.000 2.094 58 R HA -0.243 4.098 4.340 0.002 0.000 0.239 58 R C 2.326 178.602 176.300 -0.039 0.000 1.137 58 R CA 1.854 57.942 56.100 -0.022 0.000 0.943 58 R CB -0.871 29.427 30.300 -0.002 0.000 0.850 58 R HN 0.258 nan 8.270 nan 0.000 0.433 59 L N 1.317 122.515 121.223 -0.042 0.000 1.989 59 L HA -0.205 4.136 4.340 0.002 0.000 0.211 59 L C 2.151 178.974 176.870 -0.078 0.000 1.071 59 L CA 1.810 56.615 54.840 -0.058 0.000 0.749 59 L CB -0.441 41.582 42.059 -0.060 0.000 0.890 59 L HN 0.009 nan 8.230 nan 0.000 0.431 60 R N -0.549 119.903 120.500 -0.079 0.000 2.083 60 R HA -0.144 4.197 4.340 0.002 0.000 0.237 60 R C 2.403 178.637 176.300 -0.111 0.000 1.137 60 R CA 1.918 57.959 56.100 -0.098 0.000 0.951 60 R CB -0.718 29.528 30.300 -0.090 0.000 0.851 60 R HN 0.418 nan 8.270 nan 0.000 0.434 61 L N 0.237 121.404 121.223 -0.093 0.000 2.042 61 L HA -0.241 4.100 4.340 0.002 0.000 0.210 61 L C 2.697 179.492 176.870 -0.126 0.000 1.076 61 L CA 1.410 56.190 54.840 -0.100 0.000 0.749 61 L CB -0.585 41.433 42.059 -0.068 0.000 0.893 61 L HN 0.292 nan 8.230 nan 0.000 0.432 62 A N 0.070 122.826 122.820 -0.108 0.000 1.851 62 A HA -0.231 4.090 4.320 0.002 0.000 0.216 62 A C 2.286 179.777 177.584 -0.155 0.000 1.195 62 A CA 1.695 53.663 52.037 -0.114 0.000 0.622 62 A CB -0.589 18.359 19.000 -0.087 0.000 0.831 62 A HN 0.311 nan 8.150 nan 0.000 0.444 63 R N -0.927 119.480 120.500 -0.155 0.000 2.179 63 R HA -0.189 4.152 4.340 0.002 0.000 0.238 63 R C 2.305 178.442 176.300 -0.271 0.000 1.119 63 R CA 2.287 58.273 56.100 -0.190 0.000 0.915 63 R CB -1.548 28.651 30.300 -0.169 0.000 0.870 63 R HN 0.568 nan 8.270 nan 0.000 0.432 64 T N 1.098 115.480 114.554 -0.285 0.000 2.620 64 T HA -0.288 4.063 4.350 0.002 0.000 0.267 64 T C 1.958 176.335 174.700 -0.539 0.000 1.044 64 T CA 1.845 63.688 62.100 -0.427 0.000 1.161 64 T CB -0.575 68.073 68.868 -0.366 0.000 0.862 64 T HN 0.533 nan 8.240 nan 0.000 0.438 65 A N 1.302 123.891 122.820 -0.386 0.000 1.859 65 A HA -0.177 4.144 4.320 0.002 0.000 0.218 65 A C 1.573 178.942 177.584 -0.359 0.000 1.209 65 A CA 1.855 53.688 52.037 -0.341 0.000 0.639 65 A CB -0.960 17.918 19.000 -0.202 0.000 0.835 65 A HN 0.596 nan 8.150 nan 0.000 0.450 69 A N -0.850 121.817 122.820 -0.255 0.000 2.081 69 A HA 0.083 4.404 4.320 0.002 0.000 0.214 69 A C 1.484 179.099 177.584 0.052 0.000 1.158 69 A CA 1.553 53.618 52.037 0.047 0.000 0.724 69 A CB -0.194 18.811 19.000 0.008 0.000 0.826 69 A HN 0.384 nan 8.150 nan 0.000 0.463 70 D N -1.554 118.803 120.400 -0.071 0.000 2.240 70 D HA -0.055 4.586 4.640 0.002 0.000 0.206 70 D C 1.416 177.780 176.300 0.107 0.000 0.963 70 D CA 0.357 54.341 54.000 -0.026 0.000 0.863 70 D CB -0.163 40.562 40.800 -0.125 0.000 0.973 70 D HN 0.514 nan 8.370 nan 0.000 0.501 71 W N 1.408 122.709 121.300 0.002 0.000 2.325 71 W HA -0.159 4.503 4.660 0.002 0.000 0.299 71 W C 2.249 178.869 176.519 0.170 0.000 1.215 71 W CA 0.845 58.238 57.345 0.079 0.000 1.244 71 W CB -1.114 28.381 29.460 0.058 0.000 1.140 71 W HN 0.146 nan 8.180 nan 0.000 0.523 72 Q N -0.199 119.873 119.800 0.454 0.000 2.234 72 Q HA -0.094 4.247 4.340 0.002 0.000 0.206 72 Q C 2.215 178.341 176.000 0.210 0.000 0.980 72 Q CA 2.090 58.106 55.803 0.355 0.000 0.869 72 Q CB -0.676 28.261 28.738 0.331 0.000 0.912 72 Q HN 0.185 nan 8.270 nan 0.000 0.436 73 G N -0.625 108.281 108.800 0.177 0.000 2.662 73 G HA2 -0.232 3.729 3.960 0.002 0.000 0.215 73 G HA3 -0.232 3.729 3.960 0.002 0.000 0.215 73 G C 1.185 176.165 174.900 0.134 0.000 1.310 73 G CA 1.716 46.891 45.100 0.124 0.000 0.849 73 G HN 0.543 nan 8.290 nan 0.000 0.568 74 T N 0.696 115.341 114.554 0.151 0.000 2.082 74 T HA -0.178 4.173 4.350 0.002 0.000 0.180 74 T C 1.746 176.518 174.700 0.119 0.000 1.782 74 T CA 1.675 63.859 62.100 0.141 0.000 1.083 74 T CB -1.714 67.269 68.868 0.191 0.000 0.848 74 T HN 1.282 nan 8.240 nan 0.000 0.395 75 G N 2.790 111.671 108.800 0.134 0.000 2.134 75 G HA2 0.076 4.037 3.960 0.002 0.000 0.246 75 G HA3 0.076 4.037 3.960 0.002 0.000 0.246 75 G C 0.687 175.633 174.900 0.078 0.000 1.024 75 G CA 0.487 45.645 45.100 0.097 0.000 0.895 75 G HN 0.885 nan 8.290 nan 0.000 0.420 76 D N 0.412 120.844 120.400 0.053 0.000 2.323 76 D HA -0.044 4.598 4.640 0.002 0.000 0.209 76 D C 1.229 177.547 176.300 0.031 0.000 0.973 76 D CA 0.870 54.894 54.000 0.040 0.000 0.874 76 D CB 0.139 40.957 40.800 0.030 0.000 0.930 76 D HN 0.470 nan 8.370 nan 0.000 0.521 77 S N -1.026 114.691 115.700 0.028 0.000 2.851 77 S HA 0.582 5.053 4.470 0.002 0.000 0.317 77 S C -2.336 172.264 174.600 0.001 0.000 1.144 77 S CA -1.013 57.194 58.200 0.012 0.000 0.862 77 S CB 2.043 65.249 63.200 0.009 0.000 1.259 77 S HN -0.209 nan 8.310 nan 0.000 0.564 78 P HA 0.172 nan 4.420 nan 0.000 0.212 78 P C 1.678 178.942 177.300 -0.060 0.000 1.171 78 P CA 0.619 63.680 63.100 -0.066 0.000 0.892 78 P CB -0.158 31.497 31.700 -0.076 0.000 0.769 79 R N 0.279 120.761 120.500 -0.029 0.000 2.159 79 R HA -0.238 4.103 4.340 0.002 0.000 0.252 79 R C 2.009 178.319 176.300 0.017 0.000 1.144 79 R CA 2.383 58.485 56.100 0.002 0.000 0.961 79 R CB -1.070 29.246 30.300 0.026 0.000 0.877 79 R HN 0.124 nan 8.270 nan 0.000 0.444 80 A N -0.218 122.615 122.820 0.021 0.000 2.168 80 A HA -0.062 4.260 4.320 0.002 0.000 0.215 80 A C 2.043 179.643 177.584 0.027 0.000 1.152 80 A CA 0.907 52.963 52.037 0.032 0.000 0.716 80 A CB -0.224 18.794 19.000 0.030 0.000 0.794 80 A HN 0.340 nan 8.150 nan 0.000 0.465 81 R N -0.737 119.784 120.500 0.034 0.000 2.128 81 R HA 0.234 4.575 4.340 0.002 0.000 0.211 81 R C 1.815 178.172 176.300 0.095 0.000 1.067 81 R CA 0.551 56.707 56.100 0.093 0.000 1.010 81 R CB -0.182 30.227 30.300 0.182 0.000 0.922 81 R HN 0.511 nan 8.270 nan 0.000 0.457 82 I N 0.781 121.365 120.570 0.024 0.000 2.118 82 I HA -0.333 3.838 4.170 0.002 0.000 0.241 82 I C 2.387 178.538 176.117 0.057 0.000 1.070 82 I CA 1.650 62.960 61.300 0.016 0.000 1.327 82 I CB -0.460 37.467 38.000 -0.122 0.000 1.034 82 I HN 0.246 nan 8.210 nan 0.000 0.405 83 A N 0.056 122.903 122.820 0.045 0.000 2.024 83 A HA -0.195 4.126 4.320 0.002 0.000 0.220 83 A C 2.423 179.985 177.584 -0.036 0.000 1.164 83 A CA 2.122 54.211 52.037 0.087 0.000 0.643 83 A CB -0.596 18.502 19.000 0.164 0.000 0.806 83 A HN 0.462 nan 8.150 nan 0.000 0.451 84 S N -1.051 114.532 115.700 -0.194 0.000 2.383 84 S HA -0.106 4.365 4.470 0.002 0.000 0.227 84 S C 1.616 175.701 174.600 -0.858 0.000 1.026 84 S CA 1.314 59.224 58.200 -0.483 0.000 0.981 84 S CB -0.495 62.309 63.200 -0.661 0.000 0.818 84 S HN 0.730 nan 8.310 nan 0.000 0.472 85 F N 2.496 121.793 119.950 -1.088 0.000 2.084 85 F HA -0.041 4.487 4.527 0.002 0.000 0.296 85 F C 1.847 177.473 175.800 -0.290 0.000 1.111 85 F CA 1.091 58.583 58.000 -0.846 0.000 1.224 85 F CB -0.494 38.277 39.000 -0.381 0.000 0.991 85 F HN 0.066 nan 8.300 nan 0.000 0.471 86 I N 0.777 121.205 120.570 -0.235 0.000 2.091 86 I HA -0.365 3.806 4.170 0.002 0.000 0.239 86 I C 1.745 177.707 176.117 -0.260 0.000 1.061 86 I CA 2.228 63.343 61.300 -0.309 0.000 1.317 86 I CB -0.688 37.181 38.000 -0.217 0.000 1.031 86 I HN 0.137 nan 8.210 nan 0.000 0.401 87 D N 0.357 120.691 120.400 -0.110 0.000 2.371 87 D HA -0.000 4.641 4.640 0.002 0.000 0.221 87 D C 0.812 177.080 176.300 -0.054 0.000 0.986 87 D CA 0.116 54.097 54.000 -0.031 0.000 0.899 87 D CB 0.005 40.825 40.800 0.032 0.000 0.902 87 D HN 0.034 nan 8.370 nan 0.000 0.530 93 R N -0.161 120.373 120.500 0.057 0.000 2.115 93 R HA 0.153 4.494 4.340 0.002 0.000 0.230 93 R C 1.608 177.942 176.300 0.056 0.000 1.111 93 R CA 1.575 57.703 56.100 0.047 0.000 0.976 93 R CB -0.166 30.153 30.300 0.032 0.000 0.870 93 R HN 0.062 nan 8.270 nan 0.000 0.445 94 A N 1.650 124.509 122.820 0.064 0.000 1.898 94 A HA -0.032 4.289 4.320 0.002 0.000 0.214 94 A C 2.008 179.628 177.584 0.059 0.000 1.183 94 A CA 1.074 53.144 52.037 0.054 0.000 0.622 94 A CB -0.229 18.803 19.000 0.053 0.000 0.824 94 A HN 0.293 nan 8.150 nan 0.000 0.444 95 K N -0.368 120.115 120.400 0.139 0.000 2.057 95 K HA -0.041 4.280 4.320 0.002 0.000 0.206 95 K C 1.812 178.558 176.600 0.242 0.000 1.050 95 K CA 1.391 57.840 56.287 0.269 0.000 0.935 95 K CB -0.356 32.404 32.500 0.434 0.000 0.715 95 K HN 0.520 nan 8.250 nan 0.000 0.439 96 I N 0.881 121.564 120.570 0.189 0.000 2.099 96 I HA -0.342 3.829 4.170 0.002 0.000 0.239 96 I C 2.730 178.873 176.117 0.044 0.000 1.066 96 I CA 1.950 63.336 61.300 0.144 0.000 1.324 96 I CB -0.711 37.342 38.000 0.088 0.000 1.037 96 I HN 0.344 nan 8.210 nan 0.000 0.401 97 T N -0.896 113.657 114.554 -0.001 0.000 2.915 97 T HA -0.200 4.152 4.350 0.002 0.000 0.269 97 T C 1.961 176.522 174.700 -0.233 0.000 1.071 97 T CA 1.163 63.207 62.100 -0.094 0.000 1.132 97 T CB -0.249 68.610 68.868 -0.015 0.000 0.878 97 T HN 0.299 nan 8.240 nan 0.000 0.479 98 R N -0.770 119.639 120.500 -0.152 0.000 2.075 98 R HA 0.079 4.420 4.340 0.002 0.000 0.226 98 R C 1.061 177.108 176.300 -0.423 0.000 1.114 98 R CA 1.097 57.028 56.100 -0.281 0.000 0.972 98 R CB -0.047 29.892 30.300 -0.601 0.000 0.869 98 R HN 0.519 nan 8.270 nan 0.000 0.437 99 Y N -0.412 119.857 120.300 -0.051 0.000 2.557 99 Y HA 0.414 4.966 4.550 0.002 0.000 0.247 99 Y C 0.717 176.602 175.900 -0.025 0.000 1.164 99 Y CA -0.077 57.929 58.100 -0.157 0.000 1.218 99 Y CB 0.838 38.940 38.460 -0.596 0.000 1.210 99 Y HN 0.347 nan 8.280 nan 0.000 0.529 100 G N 0.515 109.393 108.800 0.131 0.000 2.907 100 G HA2 -0.331 3.630 3.960 0.002 0.000 0.242 100 G HA3 -0.331 3.630 3.960 0.002 0.000 0.242 100 G C -0.002 175.067 174.900 0.283 0.000 1.448 100 G CA -0.689 44.504 45.100 0.155 0.000 0.911 100 G HN 0.478 nan 8.290 nan 0.000 0.553 101 C N 1.934 121.354 119.300 0.200 0.000 2.642 101 C HA 0.466 4.927 4.460 0.002 0.000 0.420 101 C C 0.390 175.490 174.990 0.184 0.000 1.349 101 C CA -0.408 58.706 59.018 0.160 0.000 1.821 101 C CB 0.314 28.107 27.740 0.089 0.000 2.637 101 C HN 0.648 nan 8.230 nan 0.000 0.605 102 P HA -0.116 nan 4.420 nan 0.000 0.215 102 P C 1.658 178.919 177.300 -0.065 0.000 1.157 102 P CA 1.534 64.531 63.100 -0.172 0.000 0.868 102 P CB -0.086 31.267 31.700 -0.579 0.000 0.788 103 V N 0.299 120.124 119.914 -0.149 0.000 2.223 103 V HA -0.177 3.945 4.120 0.002 0.000 0.244 103 V C 2.689 178.674 176.094 -0.181 0.000 1.045 103 V CA 2.584 64.714 62.300 -0.283 0.000 1.000 103 V CB -2.041 29.434 31.823 -0.581 0.000 0.635 103 V HN 0.164 nan 8.190 nan 0.000 0.445 104 G N 0.682 109.478 108.800 -0.007 0.000 2.631 104 G HA2 -0.397 3.564 3.960 0.002 0.000 0.219 104 G HA3 -0.397 3.564 3.960 0.002 0.000 0.219 104 G C 1.902 176.907 174.900 0.175 0.000 1.214 104 G CA 2.188 47.449 45.100 0.269 0.000 0.785 104 G HN 0.669 nan 8.290 nan 0.000 0.596 105 S N 0.217 116.006 115.700 0.147 0.000 2.400 105 S HA -0.088 4.383 4.470 0.002 0.000 0.232 105 S C 2.302 176.969 174.600 0.112 0.000 1.025 105 S CA 1.595 59.879 58.200 0.139 0.000 0.993 105 S CB -0.302 63.004 63.200 0.176 0.000 0.808 105 S HN 0.237 nan 8.310 nan 0.000 0.478 106 L N 1.404 122.679 121.223 0.087 0.000 2.044 106 L HA 0.137 4.478 4.340 0.002 0.000 0.205 106 L C 2.570 179.459 176.870 0.030 0.000 1.075 106 L CA 1.312 56.177 54.840 0.042 0.000 0.747 106 L CB -1.129 40.932 42.059 0.003 0.000 0.903 106 L HN 0.472 nan 8.230 nan 0.000 0.435 107 C N -0.656 118.680 119.300 0.060 0.000 2.425 107 C HA -0.141 4.321 4.460 0.002 0.000 0.277 107 C C 2.808 177.866 174.990 0.114 0.000 1.280 107 C CA 1.308 60.391 59.018 0.109 0.000 1.744 107 C CB -1.461 26.426 27.740 0.244 0.000 1.989 107 C HN 0.753 nan 8.230 nan 0.000 0.491 108 T N -0.610 114.018 114.554 0.123 0.000 2.777 108 T HA -0.200 4.151 4.350 0.002 0.000 0.266 108 T C 1.662 176.405 174.700 0.071 0.000 1.040 108 T CA 1.615 63.773 62.100 0.096 0.000 1.141 108 T CB -0.450 68.475 68.868 0.095 0.000 0.868 108 T HN 0.681 nan 8.240 nan 0.000 0.444 109 E N 1.045 121.284 120.200 0.065 0.000 2.023 109 E HA -0.114 4.237 4.350 0.002 0.000 0.196 109 E C 2.268 178.896 176.600 0.047 0.000 1.003 109 E CA 1.268 57.700 56.400 0.053 0.000 0.809 109 E CB -0.284 29.448 29.700 0.052 0.000 0.755 109 E HN 0.529 nan 8.360 nan 0.000 0.449 110 L N 0.447 121.683 121.223 0.021 0.000 2.191 110 L HA -0.146 4.195 4.340 0.002 0.000 0.212 110 L C 2.732 179.648 176.870 0.076 0.000 1.103 110 L CA 0.701 55.546 54.840 0.009 0.000 0.769 110 L CB -0.335 41.682 42.059 -0.070 0.000 0.908 110 L HN 0.166 nan 8.230 nan 0.000 0.438 111 S N 0.065 115.808 115.700 0.071 0.000 2.371 111 S HA -0.191 4.280 4.470 0.002 0.000 0.224 111 S C 1.997 176.637 174.600 0.067 0.000 1.029 111 S CA 1.471 59.716 58.200 0.074 0.000 0.978 111 S CB 0.086 63.330 63.200 0.072 0.000 0.833 111 S HN 0.273 nan 8.310 nan 0.000 0.466 112 K N 1.284 121.720 120.400 0.060 0.000 2.097 112 K HA 0.139 4.460 4.320 0.002 0.000 0.205 112 K C 1.825 178.459 176.600 0.058 0.000 1.050 112 K CA 1.128 57.445 56.287 0.051 0.000 0.938 112 K CB -0.435 32.091 32.500 0.043 0.000 0.718 112 K HN 0.336 nan 8.250 nan 0.000 0.442 113 L N 0.733 122.002 121.223 0.075 0.000 2.353 113 L HA -0.126 4.215 4.340 0.002 0.000 0.220 113 L C 0.191 177.129 176.870 0.113 0.000 1.133 113 L CA 1.054 55.954 54.840 0.100 0.000 0.798 113 L CB -0.948 41.194 42.059 0.139 0.000 0.922 113 L HN 0.476 nan 8.230 nan 0.000 0.445 114 D N 0.435 120.894 120.400 0.099 0.000 2.812 114 D HA -0.266 4.376 4.640 0.002 0.000 0.237 114 D C 0.070 176.434 176.300 0.108 0.000 1.162 114 D CA 0.598 54.648 54.000 0.084 0.000 0.740 114 D CB -0.929 39.903 40.800 0.053 0.000 1.000 114 D HN 0.373 nan 8.370 nan 0.000 0.416 115 H N 0.328 119.415 119.070 0.028 0.000 2.459 115 H HA 0.554 5.111 4.556 0.002 0.000 0.332 115 H C 1.350 176.684 175.328 0.010 0.000 1.094 115 H CA 0.055 56.117 56.048 0.024 0.000 1.224 115 H CB 1.478 31.250 29.762 0.018 0.000 1.449 115 H HN 0.187 nan 8.280 nan 0.000 0.484 116 A N 4.390 127.005 122.820 -0.343 0.000 1.969 116 A HA -0.314 4.008 4.320 0.002 0.000 0.223 116 A C 2.063 179.643 177.584 -0.006 0.000 1.218 116 A CA 2.426 54.349 52.037 -0.190 0.000 0.667 116 A CB -0.824 18.015 19.000 -0.270 0.000 0.826 116 A HN 0.743 nan 8.150 nan 0.000 0.472 117 A N -1.319 121.629 122.820 0.213 0.000 2.251 117 A HA 0.233 4.554 4.320 0.002 0.000 0.209 117 A C 1.771 179.434 177.584 0.132 0.000 1.187 117 A CA 1.259 53.422 52.037 0.210 0.000 0.823 117 A CB -0.304 18.834 19.000 0.231 0.000 0.846 117 A HN 0.639 nan 8.150 nan 0.000 0.486 118 Q N 0.535 120.419 119.800 0.140 0.000 2.096 118 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 118 Q C 1.809 177.852 176.000 0.071 0.000 0.982 118 Q CA 2.558 58.413 55.803 0.087 0.000 0.850 118 Q CB -1.056 27.737 28.738 0.092 0.000 0.901 118 Q HN 0.415 nan 8.270 nan 0.000 0.422 119 G N 0.265 109.104 108.800 0.065 0.000 2.446 119 G HA2 -0.363 3.598 3.960 0.002 0.000 0.217 119 G HA3 -0.363 3.598 3.960 0.002 0.000 0.217 119 G C 1.381 176.311 174.900 0.051 0.000 1.168 119 G CA 0.864 45.998 45.100 0.057 0.000 0.771 119 G HN 0.532 nan 8.290 nan 0.000 0.551 120 Q N -0.007 119.818 119.800 0.041 0.000 2.079 120 Q HA 0.028 4.369 4.340 0.002 0.000 0.200 120 Q C 2.909 178.917 176.000 0.013 0.000 0.974 120 Q CA 1.251 57.069 55.803 0.025 0.000 0.840 120 Q CB -0.275 28.475 28.738 0.020 0.000 0.898 120 Q HN 0.411 nan 8.270 nan 0.000 0.430 121 A N 1.510 124.333 122.820 0.006 0.000 1.908 121 A HA -0.249 4.073 4.320 0.002 0.000 0.218 121 A C 1.875 179.465 177.584 0.009 0.000 1.181 121 A CA 1.745 53.773 52.037 -0.015 0.000 0.627 121 A CB -1.040 17.946 19.000 -0.024 0.000 0.818 121 A HN 0.585 nan 8.150 nan 0.000 0.445 122 N N 0.084 118.827 118.700 0.071 0.000 2.453 122 N HA -0.108 4.633 4.740 0.002 0.000 0.183 122 N C 1.700 177.292 175.510 0.136 0.000 1.041 122 N CA 0.983 54.126 53.050 0.155 0.000 0.900 122 N CB -0.288 38.306 38.487 0.178 0.000 0.961 122 N HN 0.428 nan 8.380 nan 0.000 0.443 123 G N 0.799 109.642 108.800 0.072 0.000 2.527 123 G HA2 -0.147 3.814 3.960 0.002 0.000 0.219 123 G HA3 -0.147 3.814 3.960 0.002 0.000 0.219 123 G C 1.565 176.490 174.900 0.041 0.000 1.117 123 G CA 0.213 45.347 45.100 0.057 0.000 0.759 123 G HN 0.262 nan 8.290 nan 0.000 0.556 124 L N -1.148 120.078 121.223 0.005 0.000 2.162 124 L HA 0.209 4.550 4.340 0.002 0.000 0.205 124 L C 2.372 179.297 176.870 0.091 0.000 1.086 124 L CA 0.343 55.169 54.840 -0.024 0.000 0.778 124 L CB -0.242 41.742 42.059 -0.124 0.000 0.928 124 L HN 0.066 nan 8.230 nan 0.000 0.446 125 F N -0.125 119.932 119.950 0.180 0.000 2.234 125 F HA -0.153 4.375 4.527 0.002 0.000 0.299 125 F C 2.606 178.516 175.800 0.183 0.000 1.087 125 F CA 1.218 59.338 58.000 0.200 0.000 1.340 125 F CB -1.184 37.889 39.000 0.122 0.000 1.031 125 F HN -0.035 nan 8.300 nan 0.000 0.500 126 T N 0.913 115.647 114.554 0.300 0.000 2.708 126 T HA -0.165 4.186 4.350 0.002 0.000 0.266 126 T C 2.286 177.087 174.700 0.169 0.000 1.037 126 T CA 1.166 63.385 62.100 0.198 0.000 1.146 126 T CB -0.503 68.443 68.868 0.130 0.000 0.865 126 T HN 0.107 nan 8.240 nan 0.000 0.435 127 L N -0.273 121.021 121.223 0.117 0.000 1.944 127 L HA -0.140 4.201 4.340 0.002 0.000 0.218 127 L C 2.351 179.268 176.870 0.079 0.000 1.075 127 L CA 1.827 56.681 54.840 0.024 0.000 0.767 127 L CB -0.810 41.164 42.059 -0.141 0.000 0.890 127 L HN 0.213 nan 8.230 nan 0.000 0.434 128 F N 0.019 120.023 119.950 0.089 0.000 2.085 128 F HA -0.320 4.208 4.527 0.002 0.000 0.299 128 F C 2.882 178.763 175.800 0.134 0.000 1.096 128 F CA 1.960 60.018 58.000 0.098 0.000 1.227 128 F CB -0.598 38.465 39.000 0.104 0.000 0.983 128 F HN 0.057 nan 8.300 nan 0.000 0.482 129 R N 0.598 121.296 120.500 0.331 0.000 2.115 129 R HA -0.218 4.124 4.340 0.002 0.000 0.239 129 R C 1.806 178.222 176.300 0.194 0.000 1.133 129 R CA 2.376 58.613 56.100 0.227 0.000 0.935 129 R CB -0.640 29.777 30.300 0.195 0.000 0.853 129 R HN 0.195 nan 8.270 nan 0.000 0.433 130 D N -1.090 119.419 120.400 0.182 0.000 2.264 130 D HA -0.159 4.482 4.640 0.002 0.000 0.208 130 D C 1.387 177.785 176.300 0.163 0.000 0.966 130 D CA 0.835 54.922 54.000 0.145 0.000 0.864 130 D CB -0.270 40.602 40.800 0.119 0.000 0.933 130 D HN 0.423 nan 8.370 nan 0.000 0.499 131 W N 0.927 122.228 121.300 0.000 0.000 2.481 131 W HA 0.095 4.757 4.660 0.002 0.000 0.293 131 W C 1.927 178.408 176.519 -0.063 0.000 1.201 131 W CA 0.467 57.797 57.345 -0.025 0.000 1.328 131 W CB -0.240 29.197 29.460 -0.038 0.000 1.112 131 W HN -0.163 nan 8.180 nan 0.000 0.546 132 L N 0.552 121.885 121.223 0.184 0.000 2.191 132 L HA -0.246 4.096 4.340 0.002 0.000 0.212 132 L C 2.592 179.362 176.870 -0.166 0.000 1.103 132 L CA 1.339 56.093 54.840 -0.142 0.000 0.769 132 L CB -0.755 41.252 42.059 -0.088 0.000 0.908 132 L HN 0.157 nan 8.230 nan 0.000 0.438 133 Q N -0.093 119.724 119.800 0.027 0.000 2.016 133 Q HA -0.256 4.085 4.340 0.002 0.000 0.200 133 Q C 2.317 178.304 176.000 -0.022 0.000 0.978 133 Q CA 1.630 57.485 55.803 0.087 0.000 0.833 133 Q CB -0.017 28.776 28.738 0.093 0.000 0.895 133 Q HN 0.365 nan 8.270 nan 0.000 0.427 134 R N 0.133 120.558 120.500 -0.125 0.000 2.122 134 R HA -0.243 4.099 4.340 0.002 0.000 0.236 134 R C 2.243 178.367 176.300 -0.293 0.000 1.129 134 R CA 2.022 57.995 56.100 -0.210 0.000 0.925 134 R CB -0.238 29.876 30.300 -0.310 0.000 0.850 134 R HN 0.265 nan 8.270 nan 0.000 0.431 135 Q N -0.072 119.400 119.800 -0.547 0.000 2.047 135 Q HA -0.231 4.110 4.340 0.002 0.000 0.211 135 Q C 2.131 177.962 176.000 -0.282 0.000 1.005 135 Q CA 1.974 57.444 55.803 -0.555 0.000 0.866 135 Q CB -0.680 27.561 28.738 -0.828 0.000 0.938 135 Q HN 0.391 nan 8.270 nan 0.000 0.414 136 F N 0.327 120.192 119.950 -0.142 0.000 2.236 136 F HA -0.183 4.345 4.527 0.002 0.000 0.302 136 F C 2.297 178.051 175.800 -0.077 0.000 1.073 136 F CA 0.812 58.763 58.000 -0.081 0.000 1.336 136 F CB -0.912 38.068 39.000 -0.033 0.000 1.040 136 F HN 0.103 nan 8.300 nan 0.000 0.507 137 A N -0.077 122.790 122.820 0.078 0.000 1.843 137 A HA -0.075 4.246 4.320 0.002 0.000 0.213 137 A C 1.464 179.041 177.584 -0.012 0.000 1.239 137 A CA 0.484 52.536 52.037 0.024 0.000 0.606 137 A CB -0.773 18.227 19.000 -0.000 0.000 0.903 137 A HN 0.312 nan 8.150 nan 0.000 0.455 138 E N 0.047 120.212 120.200 -0.059 0.000 3.187 138 E HA 0.316 4.667 4.350 0.002 0.000 0.297 138 E C 0.334 176.895 176.600 -0.065 0.000 1.515 138 E CA 0.239 56.598 56.400 -0.068 0.000 1.641 138 E CB -0.312 29.328 29.700 -0.101 0.000 1.314 138 E HN 0.547 nan 8.360 nan 0.000 0.462 139 A N -0.502 122.302 122.820 -0.026 0.000 2.249 139 A HA 0.394 4.715 4.320 0.002 0.000 0.157 139 A C 1.105 178.695 177.584 0.010 0.000 1.879 139 A CA 0.323 52.355 52.037 -0.009 0.000 1.424 139 A CB 0.593 19.590 19.000 -0.005 0.000 1.616 139 A HN 0.482 nan 8.150 nan 0.000 0.377 140 G N -0.967 107.844 108.800 0.017 0.000 3.118 140 G HA2 0.050 4.012 3.960 0.002 0.000 0.105 140 G HA3 0.050 4.012 3.960 0.002 0.000 0.105 140 G C 0.163 175.058 174.900 -0.008 0.000 1.918 140 G CA 0.412 45.512 45.100 -0.000 0.000 1.038 140 G HN 0.588 nan 8.290 nan 0.000 0.293 141 C N 3.741 123.032 119.300 -0.016 0.000 3.849 141 C HA 0.386 4.847 4.460 0.002 0.000 0.555 141 C C 2.381 177.367 174.990 -0.006 0.000 1.046 141 C CA 1.007 59.999 59.018 -0.044 0.000 1.071 141 C CB -2.213 25.453 27.740 -0.124 0.000 1.363 141 C HN 0.612 nan 8.230 nan 0.000 0.633 142 T N 0.826 115.381 114.554 0.002 0.000 2.699 142 T HA -0.188 4.164 4.350 0.002 0.000 0.268 142 T C 1.990 176.695 174.700 0.009 0.000 1.036 142 T CA 2.298 64.405 62.100 0.011 0.000 1.147 142 T CB -0.076 68.792 68.868 -0.000 0.000 0.862 142 T HN 0.701 nan 8.240 nan 0.000 0.446 143 T N 0.922 115.472 114.554 -0.006 0.000 2.812 143 T HA -0.060 4.291 4.350 0.002 0.000 0.264 143 T C 1.838 176.534 174.700 -0.008 0.000 1.042 143 T CA 1.273 63.369 62.100 -0.007 0.000 1.140 143 T CB -0.171 68.688 68.868 -0.015 0.000 0.870 143 T HN 0.381 nan 8.240 nan 0.000 0.445 144 E N 1.091 121.274 120.200 -0.028 0.000 2.476 144 E HA 0.342 4.693 4.350 0.002 0.000 0.191 144 E C 1.841 178.423 176.600 -0.030 0.000 1.064 144 E CA 0.506 56.879 56.400 -0.045 0.000 0.866 144 E CB -0.471 29.173 29.700 -0.093 0.000 0.952 144 E HN 0.346 nan 8.360 nan 0.000 0.492 145 A N 1.397 124.236 122.820 0.032 0.000 1.909 145 A HA -0.206 4.115 4.320 0.002 0.000 0.221 145 A C -0.315 177.364 177.584 0.159 0.000 1.223 145 A CA 1.899 54.021 52.037 0.142 0.000 0.658 145 A CB -1.749 17.339 19.000 0.147 0.000 0.831 145 A HN 0.374 nan 8.150 nan 0.000 0.462 146 P HA -0.171 nan 4.420 nan 0.000 0.210 146 P C 1.882 179.248 177.300 0.111 0.000 1.185 146 P CA 2.281 65.442 63.100 0.101 0.000 0.924 146 P CB -0.241 31.497 31.700 0.064 0.000 0.786 147 A N -0.956 121.908 122.820 0.074 0.000 1.930 147 A HA -0.144 4.177 4.320 0.002 0.000 0.217 147 A C 2.310 179.970 177.584 0.128 0.000 1.175 147 A CA 1.310 53.394 52.037 0.078 0.000 0.627 147 A CB -1.695 17.328 19.000 0.037 0.000 0.815 147 A HN 0.076 nan 8.150 nan 0.000 0.443 148 L N -0.540 120.731 121.223 0.079 0.000 2.043 148 L HA -0.178 4.163 4.340 0.002 0.000 0.212 148 L C 2.100 179.191 176.870 0.368 0.000 1.075 148 L CA 0.661 55.544 54.840 0.073 0.000 0.752 148 L CB -0.826 40.902 42.059 -0.552 0.000 0.891 148 L HN 0.499 nan 8.230 nan 0.000 0.432 152 L N 1.076 122.236 121.223 -0.105 0.000 2.017 152 L HA 0.043 4.384 4.340 0.002 0.000 0.208 152 L C 1.984 178.840 176.870 -0.024 0.000 1.073 152 L CA 1.829 56.602 54.840 -0.112 0.000 0.745 152 L CB -0.991 41.235 42.059 0.278 0.000 0.894 152 L HN 0.482 nan 8.230 nan 0.000 0.432 153 L N 0.129 121.381 121.223 0.048 0.000 2.051 153 L HA -0.208 4.133 4.340 0.002 0.000 0.214 153 L C 2.529 179.383 176.870 -0.027 0.000 1.076 153 L CA 2.257 57.142 54.840 0.074 0.000 0.758 153 L CB -1.465 40.618 42.059 0.039 0.000 0.890 153 L HN 0.399 nan 8.230 nan 0.000 0.433 154 A N -1.422 121.324 122.820 -0.124 0.000 1.968 154 A HA -0.119 4.202 4.320 0.002 0.000 0.217 154 A C 2.272 179.750 177.584 -0.177 0.000 1.169 154 A CA 0.727 52.671 52.037 -0.155 0.000 0.638 154 A CB -0.355 18.553 19.000 -0.153 0.000 0.812 154 A HN 0.330 nan 8.150 nan 0.000 0.446 155 R N 0.843 121.166 120.500 -0.296 0.000 2.094 155 R HA -0.152 4.189 4.340 0.002 0.000 0.239 155 R C 2.622 178.834 176.300 -0.146 0.000 1.137 155 R CA 2.034 57.955 56.100 -0.299 0.000 0.943 155 R CB -1.248 28.791 30.300 -0.436 0.000 0.850 155 R HN 0.720 nan 8.270 nan 0.000 0.433 156 S N 0.446 116.095 115.700 -0.085 0.000 2.406 156 S HA -0.080 4.391 4.470 0.002 0.000 0.228 156 S C 1.842 176.429 174.600 -0.022 0.000 1.020 156 S CA 0.486 58.648 58.200 -0.064 0.000 0.965 156 S CB -0.009 63.162 63.200 -0.048 0.000 0.798 156 S HN 0.157 nan 8.310 nan 0.000 0.488 157 Q N 1.468 121.271 119.800 0.005 0.000 2.079 157 Q HA 0.056 4.397 4.340 0.002 0.000 0.200 157 Q C 2.424 178.447 176.000 0.037 0.000 0.974 157 Q CA 1.784 57.611 55.803 0.040 0.000 0.840 157 Q CB -1.324 27.424 28.738 0.016 0.000 0.898 157 Q HN 0.701 nan 8.270 nan 0.000 0.430 158 G N 0.570 109.377 108.800 0.012 0.000 2.408 158 G HA2 -0.124 3.837 3.960 0.002 0.000 0.217 158 G HA3 -0.124 3.837 3.960 0.002 0.000 0.217 158 G C 1.547 176.525 174.900 0.130 0.000 1.150 158 G CA 1.099 46.228 45.100 0.048 0.000 0.776 158 G HN 0.444 nan 8.290 nan 0.000 0.542 159 A N 1.442 124.319 122.820 0.095 0.000 1.845 159 A HA 0.259 4.580 4.320 0.002 0.000 0.215 159 A C 2.870 180.570 177.584 0.193 0.000 1.195 159 A CA 2.419 54.544 52.037 0.148 0.000 0.616 159 A CB -1.082 17.877 19.000 -0.068 0.000 0.832 159 A HN 0.829 nan 8.150 nan 0.000 0.443 160 A N -0.963 121.910 122.820 0.088 0.000 1.892 160 A HA -0.163 4.158 4.320 0.002 0.000 0.218 160 A C 2.317 179.956 177.584 0.092 0.000 1.188 160 A CA 2.618 54.705 52.037 0.082 0.000 0.631 160 A CB -1.535 17.500 19.000 0.059 0.000 0.822 160 A HN 0.469 nan 8.150 nan 0.000 0.447 161 T N 0.450 115.059 114.554 0.091 0.000 2.635 161 T HA -0.159 4.192 4.350 0.002 0.000 0.267 161 T C 1.818 176.555 174.700 0.062 0.000 1.040 161 T CA 1.677 63.817 62.100 0.067 0.000 1.156 161 T CB -0.429 68.475 68.868 0.060 0.000 0.863 161 T HN 0.378 nan 8.240 nan 0.000 0.430 162 L N 0.524 121.809 121.223 0.103 0.000 2.093 162 L HA -0.038 4.304 4.340 0.002 0.000 0.208 162 L C 3.060 179.983 176.870 0.089 0.000 1.085 162 L CA 0.942 55.810 54.840 0.048 0.000 0.755 162 L CB -0.730 41.208 42.059 -0.201 0.000 0.904 162 L HN 0.259 nan 8.230 nan 0.000 0.435 163 A N -0.086 122.850 122.820 0.192 0.000 1.873 163 A HA -0.328 3.994 4.320 0.002 0.000 0.218 163 A C 2.270 179.850 177.584 -0.007 0.000 1.193 163 A CA 2.218 54.355 52.037 0.167 0.000 0.629 163 A CB -0.693 18.408 19.000 0.169 0.000 0.826 163 A HN 0.521 nan 8.150 nan 0.000 0.447 164 Q N -0.464 119.282 119.800 -0.089 0.000 2.167 164 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 164 Q C 1.972 177.708 176.000 -0.441 0.000 0.970 164 Q CA 1.729 57.337 55.803 -0.327 0.000 0.855 164 Q CB -0.091 28.540 28.738 -0.179 0.000 0.911 164 Q HN 0.625 nan 8.270 nan 0.000 0.438 165 S N -0.243 115.350 115.700 -0.178 0.000 2.406 165 S HA 0.024 4.495 4.470 0.002 0.000 0.224 165 S C 1.119 175.605 174.600 -0.190 0.000 1.030 165 S CA 0.455 58.552 58.200 -0.171 0.000 0.958 165 S CB -0.075 63.017 63.200 -0.179 0.000 0.811 165 S HN 0.351 nan 8.310 nan 0.000 0.489 166 F N 0.869 120.768 119.950 -0.086 0.000 2.797 166 F HA 0.223 4.751 4.527 0.002 0.000 0.302 166 F C 0.447 176.273 175.800 0.044 0.000 1.130 166 F CA -0.170 57.808 58.000 -0.038 0.000 1.387 166 F CB -0.681 38.257 39.000 -0.105 0.000 1.107 166 F HN 0.153 nan 8.300 nan 0.000 0.577 167 H N 0.541 119.664 119.070 0.088 0.000 2.415 167 H HA -0.238 4.320 4.556 0.002 0.000 0.323 167 H C -0.460 174.919 175.328 0.086 0.000 1.035 167 H CA 0.644 56.722 56.048 0.050 0.000 1.098 167 H CB -0.974 28.785 29.762 -0.005 0.000 1.575 167 H HN 0.097 nan 8.280 nan 0.000 0.387 168 D N 0.220 120.714 120.400 0.157 0.000 2.432 168 D HA 0.096 4.737 4.640 0.002 0.000 0.265 168 D C 1.023 177.407 176.300 0.141 0.000 1.160 168 D CA -0.344 53.747 54.000 0.151 0.000 0.911 168 D CB 0.482 41.366 40.800 0.140 0.000 1.052 168 D HN 0.637 nan 8.370 nan 0.000 0.508 169 E N 1.893 122.155 120.200 0.104 0.000 2.153 169 E HA -0.122 4.229 4.350 0.002 0.000 0.194 169 E C 1.682 178.329 176.600 0.078 0.000 0.988 169 E CA 0.991 57.440 56.400 0.081 0.000 0.811 169 E CB 0.155 29.890 29.700 0.059 0.000 0.746 169 E HN 0.625 nan 8.360 nan 0.000 0.466 170 G N 0.993 109.843 108.800 0.083 0.000 2.491 170 G HA2 -0.331 3.631 3.960 0.002 0.000 0.218 170 G HA3 -0.331 3.631 3.960 0.002 0.000 0.218 170 G C 1.333 176.278 174.900 0.076 0.000 1.180 170 G CA 0.865 46.005 45.100 0.067 0.000 0.774 170 G HN 0.399 nan 8.290 nan 0.000 0.562 171 F N 0.895 120.826 119.950 -0.031 0.000 2.120 171 F HA -0.093 4.435 4.527 0.002 0.000 0.300 171 F C 2.326 178.108 175.800 -0.029 0.000 1.095 171 F CA 1.317 59.290 58.000 -0.046 0.000 1.249 171 F CB -0.410 38.547 39.000 -0.071 0.000 0.995 171 F HN 0.090 nan 8.300 nan 0.000 0.480 172 L N 0.656 121.863 121.223 -0.026 0.000 2.137 172 L HA -0.231 4.110 4.340 0.002 0.000 0.213 172 L C 2.556 179.320 176.870 -0.176 0.000 1.085 172 L CA 1.817 56.586 54.840 -0.120 0.000 0.760 172 L CB -0.877 41.182 42.059 0.001 0.000 0.893 172 L HN 0.185 nan 8.230 nan 0.000 0.434 173 R N -1.445 118.981 120.500 -0.123 0.000 2.080 173 R HA -0.062 4.279 4.340 0.002 0.000 0.222 173 R C 2.410 178.641 176.300 -0.116 0.000 1.107 173 R CA 1.110 57.159 56.100 -0.085 0.000 0.980 173 R CB -0.051 30.227 30.300 -0.036 0.000 0.879 173 R HN 0.562 nan 8.270 nan 0.000 0.439 174 S N 0.178 115.776 115.700 -0.170 0.000 2.453 174 S HA -0.033 4.438 4.470 0.002 0.000 0.231 174 S C 1.540 175.984 174.600 -0.260 0.000 1.005 174 S CA 0.534 58.633 58.200 -0.168 0.000 0.949 174 S CB 0.053 63.169 63.200 -0.140 0.000 0.774 174 S HN 0.218 nan 8.310 nan 0.000 0.510 175 E N 1.557 121.482 120.200 -0.458 0.000 2.046 175 E HA 0.022 4.373 4.350 0.002 0.000 0.190 175 E C 2.337 178.807 176.600 -0.217 0.000 0.982 175 E CA 0.920 57.060 56.400 -0.433 0.000 0.800 175 E CB -0.715 28.606 29.700 -0.632 0.000 0.756 175 E HN 0.428 nan 8.360 nan 0.000 0.449 176 V N 1.779 121.593 119.914 -0.167 0.000 2.392 176 V HA -0.275 3.847 4.120 0.002 0.000 0.249 176 V C 2.441 178.584 176.094 0.083 0.000 1.059 176 V CA 1.814 64.074 62.300 -0.066 0.000 1.051 176 V CB -0.913 30.900 31.823 -0.016 0.000 0.658 176 V HN 0.240 nan 8.190 nan 0.000 0.455 177 A N -0.555 122.303 122.820 0.064 0.000 1.908 177 A HA -0.199 4.122 4.320 0.002 0.000 0.218 177 A C 1.561 179.210 177.584 0.108 0.000 1.181 177 A CA 1.590 53.694 52.037 0.111 0.000 0.627 177 A CB -0.441 18.576 19.000 0.028 0.000 0.818 177 A HN 0.619 nan 8.150 nan 0.000 0.445 181 R N 0.708 121.353 120.500 0.242 0.000 2.170 181 R HA -0.180 4.162 4.340 0.002 0.000 0.242 181 R C 1.960 178.371 176.300 0.185 0.000 1.145 181 R CA 2.099 58.299 56.100 0.167 0.000 0.984 181 R CB -0.095 30.283 30.300 0.132 0.000 0.869 181 R HN 0.265 nan 8.270 nan 0.000 0.455 182 W N 0.644 121.979 121.300 0.058 0.000 2.441 182 W HA -0.093 4.568 4.660 0.002 0.000 0.302 182 W C 1.758 178.310 176.519 0.055 0.000 1.191 182 W CA 0.516 57.893 57.345 0.052 0.000 1.327 182 W CB -0.423 29.080 29.460 0.072 0.000 1.128 182 W HN -0.025 nan 8.180 nan 0.000 0.522 183 L N 1.429 122.713 121.223 0.100 0.000 2.079 183 L HA -0.237 4.105 4.340 0.002 0.000 0.210 183 L C 1.922 178.701 176.870 -0.151 0.000 1.081 183 L CA 2.508 57.292 54.840 -0.092 0.000 0.752 183 L CB -1.088 41.074 42.059 0.172 0.000 0.896 183 L HN -0.089 nan 8.230 nan 0.000 0.433 184 D N 0.105 120.479 120.400 -0.043 0.000 2.103 184 D HA -0.227 4.414 4.640 0.002 0.000 0.190 184 D C 1.669 177.892 176.300 -0.128 0.000 0.997 184 D CA 2.040 56.010 54.000 -0.050 0.000 0.833 184 D CB -0.484 40.318 40.800 0.003 0.000 0.961 184 D HN 0.554 nan 8.370 nan 0.000 0.447 185 N N -0.736 117.862 118.700 -0.170 0.000 2.575 185 N HA -0.022 4.719 4.740 0.002 0.000 0.192 185 N C 0.996 176.316 175.510 -0.317 0.000 1.200 185 N CA 0.415 53.349 53.050 -0.193 0.000 0.897 185 N CB 0.327 38.734 38.487 -0.134 0.000 0.990 185 N HN 0.091 nan 8.380 nan 0.000 0.449 186 T N -0.082 114.210 114.554 -0.436 0.000 3.045 186 T HA 0.195 4.547 4.350 0.002 0.000 0.239 186 T C 0.740 175.245 174.700 -0.325 0.000 1.008 186 T CA 0.416 62.188 62.100 -0.546 0.000 1.143 186 T CB 0.323 68.615 68.868 -0.961 0.000 0.894 186 T HN -0.011 nan 8.240 nan 0.000 0.451 187 L N 1.270 122.357 121.223 -0.226 0.000 2.421 187 L HA 0.667 5.008 4.340 0.002 0.000 0.267 187 L C -2.180 174.638 176.870 -0.087 0.000 1.036 187 L CA -2.084 52.680 54.840 -0.125 0.000 0.829 187 L CB 0.072 42.098 42.059 -0.054 0.000 1.437 187 L HN 0.045 nan 8.230 nan 0.000 0.488 191 T N 0.000 114.550 114.554 -0.007 0.000 3.816 191 T HA 0.000 4.351 4.350 0.002 0.000 0.228 191 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 191 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658