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 2ofk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRCDWVSQD PLYIAYHDNE WGVPETDSRK LFEMICLEGQ QAGLSWITVL DATA SEQUENCE KKRENYRACF HQFDPIRIAA MQEEDVERLL QNTGIIRHRG KIQAIISNAR DATA SEQUENCE AWLAMEQNGE SFADFVWSFV DGQPQITQAA SLDKIPTSTP ASDALAKALK DATA SEQUENCE KRGFKFVGTT ICYSFMQACG LVNDHITGCF CHP 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 Q N 1.770 121.629 119.800 0.098 0.000 2.379 2 Q HA 0.867 5.218 4.340 0.017 0.000 0.278 2 Q C -1.742 174.324 176.000 0.109 0.000 1.068 2 Q CA -0.972 54.862 55.803 0.052 0.000 0.816 2 Q CB 2.692 31.441 28.738 0.018 0.000 1.387 2 Q HN 0.908 nan 8.270 nan 0.000 0.413 3 R N -0.236 120.253 120.500 -0.018 0.000 2.856 3 R HA 0.723 5.074 4.340 0.017 0.000 0.258 3 R C -0.376 175.731 176.300 -0.320 0.000 1.066 3 R CA -0.712 55.288 56.100 -0.167 0.000 1.045 3 R CB 1.768 31.833 30.300 -0.391 0.000 1.178 3 R HN 0.836 nan 8.270 nan 0.000 0.499 4 C N 1.354 120.363 119.300 -0.485 0.000 2.550 4 C HA -0.076 4.395 4.460 0.017 0.000 0.406 4 C C 1.810 176.341 174.990 -0.765 0.000 1.366 4 C CA 0.212 58.851 59.018 -0.631 0.000 1.712 4 C CB -0.427 26.714 27.740 -0.999 0.000 2.613 4 C HN 0.835 nan 8.230 nan 0.000 0.608 5 D N 1.228 121.354 120.400 -0.456 0.000 2.312 5 D HA -0.062 4.589 4.640 0.017 0.000 0.211 5 D C 1.903 178.056 176.300 -0.245 0.000 0.964 5 D CA 0.908 54.741 54.000 -0.278 0.000 0.877 5 D CB 0.022 40.762 40.800 -0.100 0.000 0.924 5 D HN 0.879 nan 8.370 nan 0.000 0.515 6 W N 0.067 121.240 121.300 -0.212 0.000 2.800 6 W HA 0.211 4.880 4.660 0.016 0.000 0.249 6 W C 0.444 176.783 176.519 -0.300 0.000 1.294 6 W CA -0.360 56.864 57.345 -0.201 0.000 1.402 6 W CB -1.085 28.257 29.460 -0.197 0.000 1.126 6 W HN -0.235 nan 8.180 nan 0.000 0.652 7 V N 3.749 123.289 119.914 -0.623 0.000 2.811 7 V HA 0.135 4.265 4.120 0.017 0.000 0.302 7 V C 0.911 176.810 176.094 -0.326 0.000 1.063 7 V CA 0.130 61.978 62.300 -0.753 0.000 1.088 7 V CB 1.314 32.515 31.823 -1.036 0.000 0.982 7 V HN 0.220 nan 8.190 nan 0.000 0.485 8 S N 3.885 119.505 115.700 -0.134 0.000 2.694 8 S HA 0.204 4.684 4.470 0.017 0.000 0.278 8 S C 0.739 175.350 174.600 0.019 0.000 1.152 8 S CA 0.050 58.283 58.200 0.054 0.000 1.010 8 S CB 1.475 64.819 63.200 0.240 0.000 1.104 8 S HN 0.691 nan 8.310 nan 0.000 0.547 9 Q N -0.154 119.674 119.800 0.046 0.000 2.472 9 Q HA 0.108 4.458 4.340 0.017 0.000 0.208 9 Q C 0.159 176.203 176.000 0.074 0.000 0.958 9 Q CA 0.687 56.512 55.803 0.036 0.000 0.932 9 Q CB -0.836 27.919 28.738 0.028 0.000 1.007 9 Q HN 0.761 nan 8.270 nan 0.000 0.508 10 D N 0.621 121.097 120.400 0.128 0.000 2.412 10 D HA 0.020 4.670 4.640 0.017 0.000 0.257 10 D C -1.831 174.565 176.300 0.159 0.000 1.217 10 D CA -1.962 52.123 54.000 0.141 0.000 0.897 10 D CB 1.554 42.454 40.800 0.168 0.000 1.132 10 D HN 0.037 nan 8.370 nan 0.000 0.493 11 P HA -0.158 nan 4.420 nan 0.000 0.217 11 P C 1.561 178.963 177.300 0.170 0.000 1.148 11 P CA 0.433 63.607 63.100 0.123 0.000 0.828 11 P CB 0.232 31.985 31.700 0.089 0.000 0.783 12 L N -1.962 119.364 121.223 0.172 0.000 2.046 12 L HA -0.181 4.169 4.340 0.017 0.000 0.208 12 L C 2.352 179.424 176.870 0.338 0.000 1.077 12 L CA 1.853 56.812 54.840 0.197 0.000 0.747 12 L CB -1.248 40.880 42.059 0.115 0.000 0.896 12 L HN -0.058 nan 8.230 nan 0.000 0.432 13 Y N -0.506 119.908 120.300 0.190 0.000 2.286 13 Y HA -0.105 4.455 4.550 0.017 0.000 0.293 13 Y C 2.476 178.561 175.900 0.308 0.000 1.124 13 Y CA 0.854 59.126 58.100 0.287 0.000 1.178 13 Y CB -0.147 38.447 38.460 0.224 0.000 1.010 13 Y HN 0.098 nan 8.280 nan 0.000 0.536 14 I N -0.080 120.676 120.570 0.309 0.000 2.163 14 I HA -0.305 3.875 4.170 0.017 0.000 0.243 14 I C 2.580 178.860 176.117 0.270 0.000 1.085 14 I CA 1.537 62.947 61.300 0.183 0.000 1.347 14 I CB -1.654 36.412 38.000 0.110 0.000 1.044 14 I HN 0.156 nan 8.210 nan 0.000 0.408 15 A N 0.074 123.062 122.820 0.279 0.000 1.902 15 A HA -0.280 4.051 4.320 0.017 0.000 0.217 15 A C 2.351 180.122 177.584 0.311 0.000 1.181 15 A CA 1.443 53.635 52.037 0.259 0.000 0.623 15 A CB -1.123 18.011 19.000 0.222 0.000 0.818 15 A HN 0.473 nan 8.150 nan 0.000 0.443 16 Y N 0.210 120.709 120.300 0.332 0.000 2.097 16 Y HA -0.317 4.243 4.550 0.016 0.000 0.282 16 Y C 2.498 178.642 175.900 0.406 0.000 1.152 16 Y CA 2.447 60.790 58.100 0.405 0.000 1.136 16 Y CB -0.673 38.133 38.460 0.576 0.000 0.975 16 Y HN 0.616 nan 8.280 nan 0.000 0.498 17 H N -0.303 118.893 119.070 0.209 0.000 2.319 17 H HA -0.161 4.406 4.556 0.018 0.000 0.299 17 H C 1.292 176.665 175.328 0.075 0.000 1.092 17 H CA 2.171 58.251 56.048 0.053 0.000 1.302 17 H CB -0.232 29.408 29.762 -0.203 0.000 1.373 17 H HN 0.393 nan 8.280 nan 0.000 0.497 18 D N -0.156 120.290 120.400 0.077 0.000 2.224 18 D HA -0.072 4.578 4.640 0.017 0.000 0.205 18 D C 1.503 177.805 176.300 0.003 0.000 0.965 18 D CA 0.669 54.710 54.000 0.068 0.000 0.852 18 D CB -0.015 40.970 40.800 0.307 0.000 0.947 18 D HN 0.420 nan 8.370 nan 0.000 0.494 19 N N -0.459 118.252 118.700 0.019 0.000 2.397 19 N HA 0.072 4.822 4.740 0.017 0.000 0.190 19 N C 1.131 176.634 175.510 -0.013 0.000 1.099 19 N CA 0.314 53.382 53.050 0.030 0.000 0.876 19 N CB 0.880 39.419 38.487 0.087 0.000 1.143 19 N HN 0.243 nan 8.380 nan 0.000 0.468 20 E N -1.019 119.124 120.200 -0.094 0.000 2.444 20 E HA 0.057 4.417 4.350 0.017 0.000 0.203 20 E C -0.351 176.142 176.600 -0.179 0.000 0.847 20 E CA -0.419 55.908 56.400 -0.122 0.000 1.142 20 E CB 0.545 30.192 29.700 -0.088 0.000 1.125 20 E HN 0.077 nan 8.360 nan 0.000 0.521 21 W N 2.432 123.402 121.300 -0.550 0.000 2.308 21 W HA 0.223 4.892 4.660 0.016 0.000 0.324 21 W C 1.183 177.572 176.519 -0.216 0.000 1.387 21 W CA 2.110 59.201 57.345 -0.424 0.000 1.250 21 W CB 0.447 29.691 29.460 -0.361 0.000 1.257 21 W HN 0.401 nan 8.180 nan 0.000 0.554 22 G N 2.985 111.387 108.800 -0.664 0.000 2.179 22 G HA2 -0.280 3.690 3.960 0.017 0.000 0.260 22 G HA3 -0.280 3.690 3.960 0.017 0.000 0.260 22 G C -0.325 174.421 174.900 -0.257 0.000 0.977 22 G CA -0.004 44.732 45.100 -0.606 0.000 0.641 22 G HN 0.628 nan 8.290 nan 0.000 0.533 23 V N 2.391 122.198 119.914 -0.179 0.000 2.455 23 V HA 0.373 4.504 4.120 0.017 0.000 0.273 23 V C -1.450 174.602 176.094 -0.070 0.000 1.045 23 V CA -1.345 60.896 62.300 -0.097 0.000 0.976 23 V CB 1.225 33.011 31.823 -0.061 0.000 0.993 23 V HN 0.122 nan 8.190 nan 0.000 0.475 24 P HA 0.140 nan 4.420 nan 0.000 0.264 24 P C -0.551 176.816 177.300 0.111 0.000 1.193 24 P CA 0.105 63.280 63.100 0.126 0.000 0.763 24 P CB 0.503 32.263 31.700 0.100 0.000 0.810 25 E N 1.912 122.240 120.200 0.213 0.000 2.145 25 E HA 0.328 4.688 4.350 0.017 0.000 0.270 25 E C 0.241 177.021 176.600 0.300 0.000 0.906 25 E CA -0.460 56.040 56.400 0.167 0.000 0.761 25 E CB 0.540 30.299 29.700 0.099 0.000 1.116 25 E HN 0.375 nan 8.360 nan 0.000 0.408 26 T N 0.068 114.706 114.554 0.140 0.000 3.044 26 T HA 0.197 4.558 4.350 0.017 0.000 0.260 26 T C 0.224 175.003 174.700 0.132 0.000 1.019 26 T CA -0.298 61.847 62.100 0.075 0.000 0.921 26 T CB -0.099 68.682 68.868 -0.145 0.000 1.053 26 T HN 0.370 nan 8.240 nan 0.000 0.533 27 D N 0.968 121.464 120.400 0.160 0.000 2.277 27 D HA 0.411 5.061 4.640 0.017 0.000 0.249 27 D C 1.149 177.594 176.300 0.241 0.000 1.134 27 D CA -0.198 53.911 54.000 0.182 0.000 0.863 27 D CB 1.437 42.336 40.800 0.166 0.000 1.143 27 D HN -0.041 nan 8.370 nan 0.000 0.458 28 S N 3.235 119.099 115.700 0.274 0.000 2.370 28 S HA -0.193 4.288 4.470 0.017 0.000 0.226 28 S C 1.798 176.488 174.600 0.150 0.000 1.033 28 S CA 0.826 59.198 58.200 0.286 0.000 1.011 28 S CB -0.143 63.294 63.200 0.396 0.000 0.852 28 S HN 0.566 nan 8.310 nan 0.000 0.457 29 R N 1.167 121.850 120.500 0.306 0.000 2.092 29 R HA -0.021 4.329 4.340 0.017 0.000 0.231 29 R C 2.110 178.583 176.300 0.288 0.000 1.119 29 R CA 1.228 57.561 56.100 0.389 0.000 0.970 29 R CB -0.080 30.524 30.300 0.507 0.000 0.864 29 R HN 0.294 nan 8.270 nan 0.000 0.440 30 K N 0.278 120.818 120.400 0.233 0.000 2.057 30 K HA -0.124 4.206 4.320 0.017 0.000 0.207 30 K C 2.138 178.836 176.600 0.164 0.000 1.049 30 K CA 1.324 57.715 56.287 0.173 0.000 0.931 30 K CB -0.122 32.475 32.500 0.161 0.000 0.714 30 K HN 0.197 nan 8.250 nan 0.000 0.440 31 L N -0.040 121.331 121.223 0.248 0.000 2.046 31 L HA -0.183 4.168 4.340 0.017 0.000 0.208 31 L C 2.377 179.457 176.870 0.350 0.000 1.077 31 L CA 1.042 56.124 54.840 0.403 0.000 0.747 31 L CB -0.431 41.941 42.059 0.521 0.000 0.896 31 L HN 0.112 nan 8.230 nan 0.000 0.432 32 F N 1.125 121.019 119.950 -0.094 0.000 2.095 32 F HA -0.280 4.257 4.527 0.016 0.000 0.298 32 F C 2.570 178.213 175.800 -0.261 0.000 1.104 32 F CA 2.099 59.819 58.000 -0.467 0.000 1.232 32 F CB -0.274 38.235 39.000 -0.820 0.000 0.987 32 F HN 0.135 nan 8.300 nan 0.000 0.475 33 E N -0.193 119.798 120.200 -0.350 0.000 2.058 33 E HA -0.331 4.029 4.350 0.017 0.000 0.194 33 E C 2.200 178.417 176.600 -0.638 0.000 0.997 33 E CA 1.801 57.660 56.400 -0.901 0.000 0.801 33 E CB -0.333 28.918 29.700 -0.747 0.000 0.746 33 E HN 0.454 nan 8.360 nan 0.000 0.450 34 M N 0.362 119.829 119.600 -0.223 0.000 2.175 34 M HA -0.059 4.431 4.480 0.017 0.000 0.264 34 M C 1.999 178.269 176.300 -0.049 0.000 1.063 34 M CA 0.961 56.245 55.300 -0.027 0.000 1.119 34 M CB -0.228 32.474 32.600 0.169 0.000 1.377 34 M HN 0.300 nan 8.290 nan 0.000 0.415 35 I N -0.459 119.974 120.570 -0.227 0.000 2.315 35 I HA -0.266 3.914 4.170 0.017 0.000 0.248 35 I C 2.025 177.934 176.117 -0.347 0.000 1.117 35 I CA 1.316 62.338 61.300 -0.463 0.000 1.404 35 I CB -0.498 37.036 38.000 -0.776 0.000 1.071 35 I HN 0.399 nan 8.210 nan 0.000 0.419 36 C N 0.009 119.022 119.300 -0.478 0.000 2.432 36 C HA -0.126 4.345 4.460 0.017 0.000 0.277 36 C C 2.701 177.481 174.990 -0.351 0.000 1.249 36 C CA 0.782 59.543 59.018 -0.428 0.000 1.725 36 C CB -1.247 26.183 27.740 -0.516 0.000 2.028 36 C HN 0.478 nan 8.230 nan 0.000 0.477 37 L N 0.639 121.649 121.223 -0.356 0.000 2.083 37 L HA -0.130 4.220 4.340 0.017 0.000 0.209 37 L C 2.760 179.610 176.870 -0.032 0.000 1.083 37 L CA 1.294 55.969 54.840 -0.275 0.000 0.752 37 L CB -0.806 41.151 42.059 -0.171 0.000 0.899 37 L HN 0.390 nan 8.230 nan 0.000 0.433 38 E N 0.403 120.617 120.200 0.024 0.000 2.110 38 E HA -0.171 4.190 4.350 0.017 0.000 0.193 38 E C 2.208 178.822 176.600 0.023 0.000 0.988 38 E CA 1.391 57.829 56.400 0.063 0.000 0.804 38 E CB -0.317 29.392 29.700 0.015 0.000 0.745 38 E HN 0.554 nan 8.360 nan 0.000 0.458 39 G N 1.507 110.284 108.800 -0.037 0.000 2.422 39 G HA2 -0.251 3.720 3.960 0.017 0.000 0.218 39 G HA3 -0.251 3.720 3.960 0.017 0.000 0.218 39 G C 1.488 176.346 174.900 -0.070 0.000 1.146 39 G CA 0.301 45.415 45.100 0.024 0.000 0.769 39 G HN 0.140 nan 8.290 nan 0.000 0.547 40 Q N 0.029 119.714 119.800 -0.191 0.000 2.291 40 Q HA -0.070 4.280 4.340 0.017 0.000 0.206 40 Q C 2.230 178.160 176.000 -0.116 0.000 0.976 40 Q CA 0.760 56.424 55.803 -0.233 0.000 0.875 40 Q CB -0.259 28.279 28.738 -0.334 0.000 0.927 40 Q HN 0.642 nan 8.270 nan 0.000 0.450 41 Q N 0.114 119.899 119.800 -0.026 0.000 2.451 41 Q HA 0.125 4.476 4.340 0.017 0.000 0.206 41 Q C -0.258 175.773 176.000 0.051 0.000 0.947 41 Q CA -0.077 55.750 55.803 0.039 0.000 0.937 41 Q CB 0.254 29.100 28.738 0.181 0.000 1.025 41 Q HN 0.213 nan 8.270 nan 0.000 0.511 42 A N 0.005 122.866 122.820 0.069 0.000 2.545 42 A HA 0.316 4.646 4.320 0.017 0.000 0.253 42 A C 1.159 178.789 177.584 0.076 0.000 1.074 42 A CA 0.870 52.970 52.037 0.105 0.000 0.760 42 A CB -0.566 18.572 19.000 0.229 0.000 1.005 42 A HN 0.579 nan 8.150 nan 0.000 0.506 43 G N 1.196 110.032 108.800 0.061 0.000 2.184 43 G HA2 -0.219 3.752 3.960 0.017 0.000 0.264 43 G HA3 -0.219 3.752 3.960 0.017 0.000 0.264 43 G C 0.093 175.020 174.900 0.045 0.000 0.975 43 G CA 0.744 45.876 45.100 0.054 0.000 0.642 43 G HN 0.841 nan 8.290 nan 0.000 0.536 44 L N -0.250 120.997 121.223 0.040 0.000 2.171 44 L HA 0.807 5.158 4.340 0.017 0.000 0.253 44 L C 0.892 177.783 176.870 0.035 0.000 1.054 44 L CA -0.521 54.336 54.840 0.028 0.000 0.927 44 L CB 1.697 43.761 42.059 0.009 0.000 1.513 44 L HN 0.324 nan 8.230 nan 0.000 0.471 45 S N -1.931 113.780 115.700 0.019 0.000 2.638 45 S HA 0.180 4.660 4.470 0.017 0.000 0.298 45 S C 0.432 175.049 174.600 0.028 0.000 1.111 45 S CA -0.788 57.434 58.200 0.037 0.000 1.027 45 S CB 1.317 64.529 63.200 0.020 0.000 1.064 45 S HN 0.826 nan 8.310 nan 0.000 0.525 46 W N 1.666 122.874 121.300 -0.153 0.000 2.363 46 W HA -0.145 4.524 4.660 0.016 0.000 0.296 46 W C 1.461 177.767 176.519 -0.356 0.000 1.212 46 W CA 0.863 58.057 57.345 -0.251 0.000 1.260 46 W CB -0.176 29.123 29.460 -0.269 0.000 1.131 46 W HN 0.766 nan 8.180 nan 0.000 0.530 47 I N 1.646 121.940 120.570 -0.461 0.000 2.335 47 I HA -0.297 3.883 4.170 0.017 0.000 0.251 47 I C 2.283 178.137 176.117 -0.439 0.000 1.129 47 I CA 2.218 63.176 61.300 -0.570 0.000 1.402 47 I CB -0.769 37.010 38.000 -0.368 0.000 1.069 47 I HN -0.195 nan 8.210 nan 0.000 0.424 48 T N -0.423 113.949 114.554 -0.304 0.000 2.746 48 T HA -0.134 4.226 4.350 0.017 0.000 0.267 48 T C 1.981 176.512 174.700 -0.281 0.000 1.039 48 T CA 1.844 63.814 62.100 -0.218 0.000 1.142 48 T CB -0.371 68.424 68.868 -0.122 0.000 0.866 48 T HN 0.214 nan 8.240 nan 0.000 0.444 49 V N 1.245 120.893 119.914 -0.443 0.000 2.407 49 V HA -0.034 4.096 4.120 0.017 0.000 0.245 49 V C 2.361 178.040 176.094 -0.692 0.000 1.041 49 V CA 0.959 62.950 62.300 -0.516 0.000 1.040 49 V CB -0.651 30.780 31.823 -0.654 0.000 0.671 49 V HN 0.296 nan 8.190 nan 0.000 0.455 50 L N 0.606 121.150 121.223 -1.132 0.000 2.013 50 L HA -0.201 4.150 4.340 0.017 0.000 0.212 50 L C 2.378 179.008 176.870 -0.399 0.000 1.073 50 L CA 2.018 56.313 54.840 -0.907 0.000 0.753 50 L CB -0.764 40.673 42.059 -1.036 0.000 0.890 50 L HN 0.217 nan 8.230 nan 0.000 0.432 51 K N -0.619 119.586 120.400 -0.324 0.000 2.280 51 K HA -0.164 4.167 4.320 0.017 0.000 0.202 51 K C 1.608 178.155 176.600 -0.089 0.000 1.047 51 K CA 1.289 57.480 56.287 -0.159 0.000 0.942 51 K CB -0.077 32.342 32.500 -0.136 0.000 0.739 51 K HN 0.385 nan 8.250 nan 0.000 0.457 52 K N 0.079 120.431 120.400 -0.079 0.000 2.358 52 K HA 0.062 4.393 4.320 0.017 0.000 0.197 52 K C 1.628 178.329 176.600 0.169 0.000 1.025 52 K CA -0.150 56.160 56.287 0.038 0.000 1.104 52 K CB 0.413 32.973 32.500 0.100 0.000 0.855 52 K HN 0.031 nan 8.250 nan 0.000 0.531 53 R N 1.616 122.163 120.500 0.079 0.000 2.081 53 R HA -0.138 4.213 4.340 0.017 0.000 0.235 53 R C 1.452 177.879 176.300 0.213 0.000 1.131 53 R CA 1.473 57.659 56.100 0.144 0.000 0.960 53 R CB 0.166 30.478 30.300 0.020 0.000 0.856 53 R HN 0.047 nan 8.270 nan 0.000 0.436 54 E N 0.662 120.942 120.200 0.133 0.000 2.118 54 E HA -0.176 4.184 4.350 0.017 0.000 0.195 54 E C 1.649 178.317 176.600 0.114 0.000 0.992 54 E CA 1.045 57.520 56.400 0.125 0.000 0.804 54 E CB -0.323 29.424 29.700 0.079 0.000 0.741 54 E HN 0.443 nan 8.360 nan 0.000 0.458 55 N N 0.222 118.967 118.700 0.075 0.000 2.142 55 N HA -0.145 4.606 4.740 0.017 0.000 0.186 55 N C 1.899 177.412 175.510 0.004 0.000 1.023 55 N CA 0.851 53.896 53.050 -0.008 0.000 0.852 55 N CB -0.639 37.794 38.487 -0.090 0.000 0.998 55 N HN 0.276 nan 8.380 nan 0.000 0.424 56 Y N 1.641 122.028 120.300 0.146 0.000 2.128 56 Y HA -0.089 4.471 4.550 0.016 0.000 0.284 56 Y C 2.480 178.558 175.900 0.297 0.000 1.154 56 Y CA 1.330 59.615 58.100 0.308 0.000 1.149 56 Y CB -0.124 38.553 38.460 0.361 0.000 0.976 56 Y HN 0.008 nan 8.280 nan 0.000 0.505 57 R N -0.541 120.236 120.500 0.462 0.000 2.120 57 R HA -0.152 4.199 4.340 0.017 0.000 0.234 57 R C 2.424 178.798 176.300 0.122 0.000 1.123 57 R CA 1.116 57.428 56.100 0.353 0.000 0.975 57 R CB -0.501 30.000 30.300 0.334 0.000 0.866 57 R HN 0.324 nan 8.270 nan 0.000 0.446 58 A N 0.083 122.937 122.820 0.056 0.000 1.930 58 A HA -0.110 4.220 4.320 0.017 0.000 0.215 58 A C 2.212 179.676 177.584 -0.200 0.000 1.176 58 A CA 0.973 52.980 52.037 -0.049 0.000 0.632 58 A CB -0.495 18.479 19.000 -0.043 0.000 0.819 58 A HN 0.408 nan 8.150 nan 0.000 0.445 59 C N -2.174 116.973 119.300 -0.255 0.000 2.450 59 C HA 0.128 4.599 4.460 0.017 0.000 0.279 59 C C 1.238 175.688 174.990 -0.900 0.000 1.335 59 C CA 0.352 59.037 59.018 -0.554 0.000 1.749 59 C CB -1.276 26.102 27.740 -0.604 0.000 1.963 59 C HN 0.562 nan 8.230 nan 0.000 0.501 60 F N 0.133 119.827 119.950 -0.426 0.000 2.855 60 F HA 0.291 4.828 4.527 0.016 0.000 0.317 60 F C 0.646 176.215 175.800 -0.386 0.000 1.169 60 F CA -0.275 57.429 58.000 -0.493 0.000 1.299 60 F CB -0.887 37.710 39.000 -0.672 0.000 0.962 60 F HN 0.291 nan 8.300 nan 0.000 0.506 61 H N -0.372 118.657 119.070 -0.069 0.000 2.770 61 H HA -0.229 4.337 4.556 0.015 0.000 0.309 61 H C 0.526 175.887 175.328 0.055 0.000 1.206 61 H CA 0.641 56.683 56.048 -0.009 0.000 1.147 61 H CB -1.871 27.887 29.762 -0.005 0.000 1.422 61 H HN 0.450 nan 8.280 nan 0.000 0.420 62 Q N -2.372 117.514 119.800 0.144 0.000 2.461 62 Q HA -0.240 4.111 4.340 0.017 0.000 0.264 62 Q C 0.352 176.622 176.000 0.449 0.000 1.085 62 Q CA 1.244 57.220 55.803 0.288 0.000 1.006 62 Q CB -2.214 26.668 28.738 0.241 0.000 1.437 62 Q HN 0.691 nan 8.270 nan 0.000 0.514 63 F N -2.248 117.907 119.950 0.342 0.000 3.018 63 F HA -0.238 4.298 4.527 0.015 0.000 0.287 63 F C 0.553 176.601 175.800 0.414 0.000 0.813 63 F CA 0.859 59.119 58.000 0.434 0.000 1.209 63 F CB -1.143 38.110 39.000 0.422 0.000 1.321 63 F HN 0.311 nan 8.300 nan 0.000 0.477 64 D N 2.661 123.261 120.400 0.333 0.000 2.363 64 D HA 0.095 4.745 4.640 0.017 0.000 0.263 64 D C -0.894 175.453 176.300 0.079 0.000 1.258 64 D CA -1.828 52.273 54.000 0.169 0.000 0.907 64 D CB 1.003 41.864 40.800 0.102 0.000 1.107 64 D HN 0.057 nan 8.370 nan 0.000 0.495 65 P HA -0.099 nan 4.420 nan 0.000 0.221 65 P C 1.850 179.030 177.300 -0.199 0.000 1.150 65 P CA 0.610 63.572 63.100 -0.230 0.000 0.800 65 P CB 0.466 31.723 31.700 -0.739 0.000 0.787 66 I N 0.023 120.463 120.570 -0.217 0.000 2.179 66 I HA -0.203 3.977 4.170 0.017 0.000 0.242 66 I C 2.884 178.921 176.117 -0.134 0.000 1.088 66 I CA 1.466 62.660 61.300 -0.176 0.000 1.357 66 I CB -0.484 37.415 38.000 -0.167 0.000 1.051 66 I HN -0.127 nan 8.210 nan 0.000 0.409 67 R N 0.576 120.992 120.500 -0.141 0.000 2.092 67 R HA -0.064 4.286 4.340 0.017 0.000 0.231 67 R C 2.316 178.551 176.300 -0.109 0.000 1.119 67 R CA 1.234 57.189 56.100 -0.242 0.000 0.970 67 R CB -0.233 29.773 30.300 -0.489 0.000 0.864 67 R HN 0.355 nan 8.270 nan 0.000 0.440 68 I N 0.517 121.125 120.570 0.063 0.000 2.252 68 I HA -0.214 3.966 4.170 0.017 0.000 0.245 68 I C 2.535 178.714 176.117 0.104 0.000 1.102 68 I CA 1.070 62.487 61.300 0.195 0.000 1.385 68 I CB -0.380 37.790 38.000 0.283 0.000 1.064 68 I HN 0.163 nan 8.210 nan 0.000 0.414 69 A N 0.776 123.610 122.820 0.024 0.000 2.024 69 A HA -0.131 4.200 4.320 0.017 0.000 0.220 69 A C 2.393 179.971 177.584 -0.011 0.000 1.164 69 A CA 1.741 53.774 52.037 -0.007 0.000 0.643 69 A CB -0.646 18.314 19.000 -0.067 0.000 0.806 69 A HN 0.444 nan 8.150 nan 0.000 0.451 70 A N -1.033 121.771 122.820 -0.028 0.000 2.206 70 A HA 0.328 4.658 4.320 0.017 0.000 0.211 70 A C 1.115 178.694 177.584 -0.008 0.000 1.158 70 A CA 0.035 52.052 52.037 -0.034 0.000 0.761 70 A CB -0.482 18.478 19.000 -0.067 0.000 0.801 70 A HN 0.561 nan 8.150 nan 0.000 0.473 71 M N 0.768 120.384 119.600 0.026 0.000 2.248 71 M HA 0.146 4.637 4.480 0.017 0.000 0.337 71 M C 0.259 176.577 176.300 0.031 0.000 1.121 71 M CA 0.560 55.885 55.300 0.043 0.000 1.155 71 M CB 0.469 33.121 32.600 0.087 0.000 1.514 71 M HN 0.307 nan 8.290 nan 0.000 0.452 72 Q N 0.780 120.592 119.800 0.020 0.000 2.873 72 Q HA 0.183 4.534 4.340 0.017 0.000 0.297 72 Q C 0.467 176.476 176.000 0.015 0.000 1.064 72 Q CA -0.496 55.316 55.803 0.015 0.000 0.816 72 Q CB 0.661 29.402 28.738 0.004 0.000 1.481 72 Q HN 0.643 nan 8.270 nan 0.000 0.488 73 E N 1.180 121.388 120.200 0.012 0.000 2.097 73 E HA -0.248 4.112 4.350 0.017 0.000 0.196 73 E C 1.119 177.720 176.600 0.002 0.000 1.000 73 E CA 2.247 58.654 56.400 0.010 0.000 0.804 73 E CB 0.183 29.888 29.700 0.008 0.000 0.740 73 E HN 0.548 nan 8.360 nan 0.000 0.454 74 E N 0.684 120.882 120.200 -0.004 0.000 2.118 74 E HA -0.181 4.179 4.350 0.017 0.000 0.195 74 E C 1.790 178.378 176.600 -0.020 0.000 0.992 74 E CA 1.568 57.961 56.400 -0.012 0.000 0.804 74 E CB -0.192 29.501 29.700 -0.013 0.000 0.741 74 E HN 0.441 nan 8.360 nan 0.000 0.458 75 D N -0.125 120.264 120.400 -0.017 0.000 2.117 75 D HA -0.107 4.543 4.640 0.017 0.000 0.198 75 D C 2.011 178.286 176.300 -0.041 0.000 0.982 75 D CA 0.951 54.929 54.000 -0.035 0.000 0.828 75 D CB -0.051 40.736 40.800 -0.021 0.000 0.967 75 D HN 0.067 nan 8.370 nan 0.000 0.464 76 V N 1.799 121.709 119.914 -0.007 0.000 2.343 76 V HA -0.238 3.892 4.120 0.017 0.000 0.247 76 V C 2.325 178.413 176.094 -0.009 0.000 1.051 76 V CA 1.673 63.980 62.300 0.011 0.000 1.036 76 V CB -0.495 31.349 31.823 0.035 0.000 0.654 76 V HN 0.178 nan 8.190 nan 0.000 0.451 77 E N -0.213 119.979 120.200 -0.014 0.000 2.110 77 E HA -0.208 4.153 4.350 0.017 0.000 0.193 77 E C 2.476 179.055 176.600 -0.036 0.000 0.988 77 E CA 1.080 57.468 56.400 -0.020 0.000 0.804 77 E CB -0.181 29.508 29.700 -0.017 0.000 0.745 77 E HN 0.555 nan 8.360 nan 0.000 0.458 78 R N 0.434 120.904 120.500 -0.050 0.000 2.075 78 R HA -0.070 4.280 4.340 0.017 0.000 0.232 78 R C 2.483 178.728 176.300 -0.092 0.000 1.126 78 R CA 0.822 56.881 56.100 -0.069 0.000 0.963 78 R CB -0.311 29.941 30.300 -0.080 0.000 0.858 78 R HN 0.167 nan 8.270 nan 0.000 0.435 79 L N 0.707 121.866 121.223 -0.108 0.000 2.083 79 L HA -0.167 4.184 4.340 0.017 0.000 0.209 79 L C 2.196 179.023 176.870 -0.071 0.000 1.083 79 L CA 1.050 55.812 54.840 -0.129 0.000 0.752 79 L CB -0.337 41.635 42.059 -0.144 0.000 0.899 79 L HN 0.180 nan 8.230 nan 0.000 0.433 80 L N -0.550 120.650 121.223 -0.038 0.000 2.450 80 L HA -0.160 4.190 4.340 0.017 0.000 0.224 80 L C 1.930 178.780 176.870 -0.033 0.000 1.149 80 L CA 0.496 55.323 54.840 -0.022 0.000 0.816 80 L CB -0.249 41.803 42.059 -0.011 0.000 0.932 80 L HN 0.351 nan 8.230 nan 0.000 0.449 81 Q N -0.875 118.896 119.800 -0.048 0.000 2.280 81 Q HA 0.136 4.486 4.340 0.017 0.000 0.201 81 Q C 0.112 176.074 176.000 -0.063 0.000 0.890 81 Q CA 0.068 55.842 55.803 -0.049 0.000 0.947 81 Q CB 0.021 28.730 28.738 -0.048 0.000 1.081 81 Q HN 0.257 nan 8.270 nan 0.000 0.502 82 N N 1.379 120.030 118.700 -0.081 0.000 2.439 82 N HA 0.022 4.772 4.740 0.017 0.000 0.249 82 N C 0.693 176.147 175.510 -0.093 0.000 1.003 82 N CA 0.213 53.201 53.050 -0.102 0.000 0.942 82 N CB 1.239 39.636 38.487 -0.150 0.000 1.115 82 N HN 0.037 nan 8.380 nan 0.000 0.505 83 T N -0.316 114.193 114.554 -0.076 0.000 3.118 83 T HA 0.045 4.405 4.350 0.017 0.000 0.260 83 T C 1.588 176.241 174.700 -0.078 0.000 1.139 83 T CA 0.574 62.636 62.100 -0.063 0.000 1.085 83 T CB -0.052 68.788 68.868 -0.047 0.000 0.934 83 T HN 0.399 nan 8.240 nan 0.000 0.518 84 G N 1.570 110.306 108.800 -0.107 0.000 2.712 84 G HA2 0.347 4.318 3.960 0.017 0.000 0.212 84 G HA3 0.347 4.318 3.960 0.017 0.000 0.212 84 G C 0.681 175.465 174.900 -0.193 0.000 1.142 84 G CA 0.280 45.306 45.100 -0.123 0.000 0.789 84 G HN 0.782 nan 8.290 nan 0.000 0.535 85 I N -3.175 117.250 120.570 -0.241 0.000 3.540 85 I HA 0.557 4.737 4.170 0.017 0.000 0.288 85 I C -0.554 175.496 176.117 -0.111 0.000 1.169 85 I CA -1.589 59.485 61.300 -0.378 0.000 1.038 85 I CB 1.380 38.989 38.000 -0.652 0.000 1.338 85 I HN -0.343 nan 8.210 nan 0.000 0.507 86 I N 2.132 122.714 120.570 0.020 0.000 2.337 86 I HA 0.277 4.457 4.170 0.017 0.000 0.291 86 I C 0.136 176.302 176.117 0.082 0.000 1.046 86 I CA -0.055 61.294 61.300 0.081 0.000 1.324 86 I CB 0.537 38.611 38.000 0.123 0.000 1.409 86 I HN 0.591 nan 8.210 nan 0.000 0.494 87 R N 5.590 126.128 120.500 0.063 0.000 2.891 87 R HA 0.183 4.533 4.340 0.017 0.000 0.248 87 R C -0.274 176.090 176.300 0.107 0.000 1.439 87 R CA -0.106 56.029 56.100 0.058 0.000 1.288 87 R CB -0.167 30.142 30.300 0.016 0.000 1.212 87 R HN 0.443 nan 8.270 nan 0.000 0.605 88 H N 1.945 121.022 119.070 0.011 0.000 3.018 88 H HA 0.128 4.695 4.556 0.017 0.000 0.334 88 H C 0.251 175.583 175.328 0.007 0.000 0.983 88 H CA -0.627 55.428 56.048 0.011 0.000 1.363 88 H CB 0.980 30.742 29.762 -0.001 0.000 1.668 88 H HN 0.349 nan 8.280 nan 0.000 0.513 89 R N 2.728 123.228 120.500 0.000 0.000 2.073 89 R HA -0.093 4.257 4.340 0.017 0.000 0.234 89 R C 1.739 178.134 176.300 0.159 0.000 1.134 89 R CA 1.963 58.098 56.100 0.059 0.000 0.952 89 R CB -0.490 29.808 30.300 -0.003 0.000 0.850 89 R HN 0.738 nan 8.270 nan 0.000 0.433 90 G N 0.903 109.863 108.800 0.265 0.000 2.440 90 G HA2 -0.285 3.686 3.960 0.017 0.000 0.218 90 G HA3 -0.285 3.686 3.960 0.017 0.000 0.218 90 G C 1.287 176.232 174.900 0.075 0.000 1.154 90 G CA 1.004 46.318 45.100 0.356 0.000 0.767 90 G HN 0.340 nan 8.290 nan 0.000 0.552 91 K N -0.287 120.061 120.400 -0.087 0.000 2.057 91 K HA 0.086 4.417 4.320 0.017 0.000 0.206 91 K C 2.485 178.961 176.600 -0.207 0.000 1.050 91 K CA 0.821 56.749 56.287 -0.600 0.000 0.935 91 K CB -0.197 31.931 32.500 -0.621 0.000 0.715 91 K HN 0.328 nan 8.250 nan 0.000 0.439 92 I N 1.311 121.894 120.570 0.022 0.000 2.202 92 I HA -0.296 3.884 4.170 0.017 0.000 0.242 92 I C 2.375 178.561 176.117 0.114 0.000 1.091 92 I CA 1.348 62.733 61.300 0.142 0.000 1.368 92 I CB -0.189 37.934 38.000 0.206 0.000 1.058 92 I HN 0.196 nan 8.210 nan 0.000 0.410 93 Q N 0.500 120.355 119.800 0.093 0.000 2.170 93 Q HA -0.201 4.150 4.340 0.017 0.000 0.203 93 Q C 2.451 178.495 176.000 0.074 0.000 0.976 93 Q CA 1.591 57.450 55.803 0.095 0.000 0.858 93 Q CB -0.299 28.499 28.738 0.101 0.000 0.907 93 Q HN 0.595 nan 8.270 nan 0.000 0.433 94 A N 1.055 123.894 122.820 0.031 0.000 1.908 94 A HA -0.208 4.122 4.320 0.017 0.000 0.218 94 A C 2.019 179.609 177.584 0.011 0.000 1.181 94 A CA 1.294 53.357 52.037 0.042 0.000 0.627 94 A CB -0.664 18.314 19.000 -0.037 0.000 0.818 94 A HN 0.327 nan 8.150 nan 0.000 0.445 95 I N -0.494 120.038 120.570 -0.064 0.000 2.226 95 I HA -0.262 3.919 4.170 0.017 0.000 0.245 95 I C 2.296 178.468 176.117 0.091 0.000 1.100 95 I CA 1.377 62.628 61.300 -0.082 0.000 1.374 95 I CB -0.353 37.408 38.000 -0.398 0.000 1.057 95 I HN 0.316 nan 8.210 nan 0.000 0.413 96 I N 0.029 120.669 120.570 0.117 0.000 2.226 96 I HA -0.263 3.918 4.170 0.017 0.000 0.245 96 I C 2.627 178.794 176.117 0.084 0.000 1.100 96 I CA 1.230 62.614 61.300 0.141 0.000 1.374 96 I CB -0.353 37.730 38.000 0.138 0.000 1.057 96 I HN 0.115 nan 8.210 nan 0.000 0.413 97 S N 0.605 116.339 115.700 0.055 0.000 2.382 97 S HA -0.176 4.305 4.470 0.017 0.000 0.228 97 S C 1.687 176.237 174.600 -0.082 0.000 1.027 97 S CA 1.582 59.782 58.200 -0.000 0.000 0.991 97 S CB -0.593 62.622 63.200 0.024 0.000 0.823 97 S HN 0.500 nan 8.310 nan 0.000 0.469 98 N N 1.237 119.925 118.700 -0.021 0.000 2.188 98 N HA -0.035 4.716 4.740 0.017 0.000 0.184 98 N C 1.966 177.538 175.510 0.104 0.000 1.018 98 N CA 0.875 53.875 53.050 -0.082 0.000 0.858 98 N CB -0.208 38.406 38.487 0.211 0.000 0.989 98 N HN 0.391 nan 8.380 nan 0.000 0.426 99 A N 1.833 124.821 122.820 0.281 0.000 1.898 99 A HA -0.102 4.229 4.320 0.017 0.000 0.216 99 A C 2.131 179.659 177.584 -0.093 0.000 1.181 99 A CA 1.094 53.188 52.037 0.095 0.000 0.620 99 A CB -0.357 18.739 19.000 0.161 0.000 0.819 99 A HN 0.201 nan 8.150 nan 0.000 0.442 100 R N -0.462 119.990 120.500 -0.081 0.000 2.096 100 R HA -0.063 4.287 4.340 0.017 0.000 0.235 100 R C 2.438 178.643 176.300 -0.158 0.000 1.127 100 R CA 1.177 57.209 56.100 -0.113 0.000 0.968 100 R CB -0.452 29.802 30.300 -0.077 0.000 0.861 100 R HN 0.511 nan 8.270 nan 0.000 0.440 101 A N 0.627 123.277 122.820 -0.282 0.000 1.898 101 A HA -0.191 4.140 4.320 0.017 0.000 0.216 101 A C 1.809 179.292 177.584 -0.168 0.000 1.181 101 A CA 1.064 52.865 52.037 -0.393 0.000 0.620 101 A CB -0.732 17.643 19.000 -1.041 0.000 0.819 101 A HN 0.564 nan 8.150 nan 0.000 0.442 102 W N 0.931 122.013 121.300 -0.364 0.000 2.358 102 W HA -0.120 4.550 4.660 0.016 0.000 0.303 102 W C 1.742 178.187 176.519 -0.124 0.000 1.208 102 W CA 1.529 58.788 57.345 -0.143 0.000 1.274 102 W CB -0.869 28.361 29.460 -0.384 0.000 1.138 102 W HN 0.265 nan 8.180 nan 0.000 0.515 103 L N 0.773 121.871 121.223 -0.209 0.000 2.079 103 L HA -0.202 4.148 4.340 0.017 0.000 0.210 103 L C 2.678 179.480 176.870 -0.113 0.000 1.081 103 L CA 1.591 56.266 54.840 -0.275 0.000 0.752 103 L CB -1.400 40.503 42.059 -0.260 0.000 0.896 103 L HN 0.030 nan 8.230 nan 0.000 0.433 104 A N -0.398 122.388 122.820 -0.057 0.000 1.930 104 A HA -0.193 4.137 4.320 0.017 0.000 0.217 104 A C 2.311 179.913 177.584 0.031 0.000 1.175 104 A CA 1.437 53.463 52.037 -0.019 0.000 0.627 104 A CB -0.404 18.584 19.000 -0.021 0.000 0.815 104 A HN 0.307 nan 8.150 nan 0.000 0.443 105 M N -0.543 119.113 119.600 0.093 0.000 2.080 105 M HA -0.169 4.322 4.480 0.017 0.000 0.260 105 M C 1.985 178.364 176.300 0.132 0.000 1.068 105 M CA 1.536 56.918 55.300 0.138 0.000 1.109 105 M CB -0.391 32.361 32.600 0.252 0.000 1.342 105 M HN 0.373 nan 8.290 nan 0.000 0.405 106 E N 0.197 120.476 120.200 0.132 0.000 2.153 106 E HA -0.208 4.152 4.350 0.017 0.000 0.194 106 E C 1.878 178.499 176.600 0.035 0.000 0.988 106 E CA 1.086 57.539 56.400 0.088 0.000 0.811 106 E CB -0.367 29.337 29.700 0.007 0.000 0.746 106 E HN 0.656 nan 8.360 nan 0.000 0.466 107 Q N 0.341 120.146 119.800 0.008 0.000 2.291 107 Q HA -0.098 4.252 4.340 0.017 0.000 0.206 107 Q C 1.051 177.064 176.000 0.021 0.000 0.976 107 Q CA 0.762 56.566 55.803 0.002 0.000 0.875 107 Q CB 0.028 28.761 28.738 -0.010 0.000 0.927 107 Q HN 0.128 nan 8.270 nan 0.000 0.450 108 N N -1.198 117.525 118.700 0.039 0.000 2.280 108 N HA 0.093 4.843 4.740 0.017 0.000 0.192 108 N C 0.405 175.949 175.510 0.057 0.000 1.109 108 N CA 0.792 53.869 53.050 0.044 0.000 0.855 108 N CB 1.272 39.788 38.487 0.048 0.000 0.974 108 N HN 0.306 nan 8.380 nan 0.000 0.482 109 G N 0.780 109.619 108.800 0.065 0.000 2.143 109 G HA2 -0.290 3.680 3.960 0.017 0.000 0.249 109 G HA3 -0.290 3.680 3.960 0.017 0.000 0.249 109 G C -0.093 174.872 174.900 0.108 0.000 0.981 109 G CA -0.034 45.112 45.100 0.078 0.000 0.665 109 G HN 0.431 nan 8.290 nan 0.000 0.528 110 E N 1.165 121.442 120.200 0.129 0.000 2.089 110 E HA 0.496 4.856 4.350 0.017 0.000 0.284 110 E C 0.685 177.430 176.600 0.242 0.000 1.023 110 E CA 0.074 56.574 56.400 0.167 0.000 0.819 110 E CB 0.459 30.240 29.700 0.134 0.000 1.076 110 E HN 0.304 nan 8.360 nan 0.000 0.396 111 S N 4.221 120.073 115.700 0.252 0.000 2.549 111 S HA 0.007 4.488 4.470 0.017 0.000 0.279 111 S C 0.782 175.605 174.600 0.371 0.000 1.321 111 S CA -0.505 57.888 58.200 0.322 0.000 1.054 111 S CB 0.416 63.765 63.200 0.249 0.000 0.899 111 S HN 0.633 nan 8.310 nan 0.000 0.497 112 F N 4.720 124.824 119.950 0.256 0.000 2.134 112 F HA 0.020 4.557 4.527 0.017 0.000 0.299 112 F C 2.292 178.228 175.800 0.226 0.000 1.097 112 F CA 1.853 59.923 58.000 0.117 0.000 1.264 112 F CB -0.945 37.815 39.000 -0.400 0.000 1.001 112 F HN 0.786 nan 8.300 nan 0.000 0.479 113 A N -0.014 122.943 122.820 0.229 0.000 1.877 113 A HA -0.193 4.137 4.320 0.017 0.000 0.216 113 A C 2.000 179.743 177.584 0.265 0.000 1.186 113 A CA 1.998 54.181 52.037 0.244 0.000 0.620 113 A CB -1.029 18.131 19.000 0.267 0.000 0.822 113 A HN 0.419 nan 8.150 nan 0.000 0.443 114 D N -1.041 119.488 120.400 0.215 0.000 2.117 114 D HA -0.131 4.519 4.640 0.017 0.000 0.197 114 D C 1.614 178.023 176.300 0.182 0.000 0.987 114 D CA 1.336 55.447 54.000 0.185 0.000 0.829 114 D CB -0.496 40.394 40.800 0.151 0.000 0.961 114 D HN 0.492 nan 8.370 nan 0.000 0.460 115 F N 1.925 121.901 119.950 0.043 0.000 2.069 115 F HA -0.249 4.288 4.527 0.017 0.000 0.298 115 F C 2.255 178.099 175.800 0.073 0.000 1.113 115 F CA 1.839 59.861 58.000 0.036 0.000 1.214 115 F CB -0.549 38.466 39.000 0.024 0.000 0.978 115 F HN -0.069 nan 8.300 nan 0.000 0.474 116 V N -1.927 117.839 119.914 -0.247 0.000 2.427 116 V HA -0.254 3.877 4.120 0.017 0.000 0.248 116 V C 2.100 178.077 176.094 -0.195 0.000 1.051 116 V CA 1.716 63.792 62.300 -0.373 0.000 1.048 116 V CB -1.754 29.817 31.823 -0.420 0.000 0.666 116 V HN 0.508 nan 8.190 nan 0.000 0.456 117 W N 1.815 123.041 121.300 -0.123 0.000 2.465 117 W HA -0.058 4.611 4.660 0.016 0.000 0.268 117 W C 3.052 179.498 176.519 -0.120 0.000 1.242 117 W CA 2.108 59.389 57.345 -0.106 0.000 1.248 117 W CB -0.384 29.020 29.460 -0.094 0.000 1.118 117 W HN 0.498 nan 8.180 nan 0.000 0.587 118 S N -0.719 114.979 115.700 -0.003 0.000 2.442 118 S HA -0.212 4.268 4.470 0.017 0.000 0.236 118 S C 1.476 175.865 174.600 -0.352 0.000 1.007 118 S CA 0.871 58.951 58.200 -0.199 0.000 0.965 118 S CB -1.014 61.983 63.200 -0.337 0.000 0.773 118 S HN 0.227 nan 8.310 nan 0.000 0.504 119 F N 1.863 121.679 119.950 -0.224 0.000 2.661 119 F HA 0.187 4.724 4.527 0.017 0.000 0.298 119 F C 1.710 177.420 175.800 -0.149 0.000 1.137 119 F CA 0.489 58.363 58.000 -0.210 0.000 1.454 119 F CB 0.186 39.013 39.000 -0.287 0.000 1.103 119 F HN 0.284 nan 8.300 nan 0.000 0.577 120 V N -4.651 115.261 119.914 -0.004 0.000 3.070 120 V HA 0.313 4.443 4.120 0.017 0.000 0.345 120 V C -0.162 175.952 176.094 0.034 0.000 1.403 120 V CA -0.599 61.700 62.300 -0.002 0.000 1.155 120 V CB -0.317 31.475 31.823 -0.052 0.000 1.140 120 V HN 0.206 nan 8.190 nan 0.000 0.505 121 D N 1.446 121.847 120.400 0.001 0.000 2.837 121 D HA -0.200 4.451 4.640 0.017 0.000 0.230 121 D C 1.477 177.808 176.300 0.051 0.000 1.152 121 D CA 1.714 55.714 54.000 -0.001 0.000 0.736 121 D CB -1.500 39.292 40.800 -0.014 0.000 1.084 121 D HN 1.406 nan 8.370 nan 0.000 0.429 122 G N -0.892 107.998 108.800 0.150 0.000 2.168 122 G HA2 -0.338 3.633 3.960 0.017 0.000 0.263 122 G HA3 -0.338 3.633 3.960 0.017 0.000 0.263 122 G C 0.079 175.053 174.900 0.123 0.000 0.977 122 G CA 0.649 45.850 45.100 0.169 0.000 0.659 122 G HN 0.431 nan 8.290 nan 0.000 0.533 123 Q N -0.328 119.592 119.800 0.200 0.000 2.347 123 Q HA 0.398 4.749 4.340 0.017 0.000 0.271 123 Q C -2.806 173.325 176.000 0.219 0.000 1.064 123 Q CA -1.857 54.032 55.803 0.144 0.000 0.800 123 Q CB 2.648 31.410 28.738 0.039 0.000 1.304 123 Q HN 0.105 nan 8.270 nan 0.000 0.438 124 P HA -0.027 nan 4.420 nan 0.000 0.265 124 P C -0.690 176.619 177.300 0.013 0.000 1.193 124 P CA 0.186 63.353 63.100 0.111 0.000 0.765 124 P CB 0.521 32.258 31.700 0.061 0.000 0.823 125 Q N 3.230 123.010 119.800 -0.034 0.000 2.377 125 Q HA 0.319 4.670 4.340 0.017 0.000 0.249 125 Q C 0.061 176.042 176.000 -0.033 0.000 1.005 125 Q CA -0.133 55.654 55.803 -0.026 0.000 0.912 125 Q CB 0.657 29.384 28.738 -0.018 0.000 1.223 125 Q HN 0.495 nan 8.270 nan 0.000 0.459 126 I N 1.653 122.214 120.570 -0.016 0.000 2.352 126 I HA 0.081 4.261 4.170 0.017 0.000 0.290 126 I C 1.065 177.228 176.117 0.077 0.000 1.036 126 I CA -0.283 61.013 61.300 -0.008 0.000 1.336 126 I CB 1.153 39.120 38.000 -0.056 0.000 1.407 126 I HN 0.339 nan 8.210 nan 0.000 0.497 127 T N 4.626 119.265 114.554 0.142 0.000 2.900 127 T HA 0.043 4.403 4.350 0.017 0.000 0.307 127 T C 0.716 175.537 174.700 0.202 0.000 1.065 127 T CA -0.039 62.160 62.100 0.166 0.000 1.105 127 T CB 0.660 69.630 68.868 0.169 0.000 0.979 127 T HN 0.530 nan 8.240 nan 0.000 0.544 128 Q N 1.317 121.179 119.800 0.104 0.000 2.179 128 Q HA 0.361 4.711 4.340 0.017 0.000 0.213 128 Q C 0.355 176.359 176.000 0.006 0.000 0.833 128 Q CA -0.182 55.652 55.803 0.051 0.000 0.990 128 Q CB 0.446 29.211 28.738 0.044 0.000 1.132 128 Q HN 0.729 nan 8.270 nan 0.000 0.493 129 A N 0.403 123.241 122.820 0.029 0.000 2.440 129 A HA 0.497 4.827 4.320 0.017 0.000 0.251 129 A C 1.028 178.608 177.584 -0.007 0.000 1.089 129 A CA 0.618 52.670 52.037 0.025 0.000 0.779 129 A CB 0.556 19.594 19.000 0.063 0.000 1.022 129 A HN 0.268 nan 8.150 nan 0.000 0.492 130 A N 1.930 124.745 122.820 -0.009 0.000 2.195 130 A HA 0.453 4.784 4.320 0.017 0.000 0.210 130 A C 1.035 178.621 177.584 0.003 0.000 1.165 130 A CA 1.013 53.037 52.037 -0.021 0.000 0.806 130 A CB -0.271 18.715 19.000 -0.023 0.000 0.847 130 A HN 1.668 nan 8.150 nan 0.000 0.482 131 S N -2.157 113.558 115.700 0.025 0.000 2.588 131 S HA 0.490 4.971 4.470 0.017 0.000 0.275 131 S C 0.245 174.886 174.600 0.069 0.000 1.130 131 S CA -0.400 57.823 58.200 0.038 0.000 0.855 131 S CB 0.988 64.203 63.200 0.025 0.000 1.116 131 S HN 0.294 nan 8.310 nan 0.000 0.472 132 L N 1.177 122.454 121.223 0.089 0.000 2.127 132 L HA 0.003 4.353 4.340 0.017 0.000 0.211 132 L C 1.661 178.582 176.870 0.085 0.000 1.089 132 L CA 2.027 56.941 54.840 0.123 0.000 0.757 132 L CB -0.992 41.161 42.059 0.158 0.000 0.899 132 L HN 0.843 nan 8.230 nan 0.000 0.434 133 D N -0.245 120.190 120.400 0.058 0.000 2.265 133 D HA -0.149 4.501 4.640 0.017 0.000 0.208 133 D C 1.446 177.766 176.300 0.034 0.000 0.977 133 D CA 0.919 54.943 54.000 0.039 0.000 0.871 133 D CB 0.097 40.914 40.800 0.027 0.000 0.925 133 D HN 0.356 nan 8.370 nan 0.000 0.485 134 K N 0.116 120.540 120.400 0.041 0.000 2.397 134 K HA 0.224 4.555 4.320 0.017 0.000 0.202 134 K C 0.393 177.020 176.600 0.045 0.000 1.022 134 K CA -0.147 56.160 56.287 0.033 0.000 1.141 134 K CB 1.209 33.726 32.500 0.027 0.000 0.857 134 K HN 0.194 nan 8.250 nan 0.000 0.514 135 I N 3.613 124.223 120.570 0.067 0.000 2.354 135 I HA 0.194 4.375 4.170 0.017 0.000 0.292 135 I C -2.023 174.131 176.117 0.061 0.000 0.989 135 I CA -2.183 59.176 61.300 0.098 0.000 1.188 135 I CB 1.533 39.630 38.000 0.161 0.000 1.342 135 I HN -0.135 nan 8.210 nan 0.000 0.457 136 P HA 0.171 nan 4.420 nan 0.000 0.274 136 P C 0.367 177.609 177.300 -0.096 0.000 1.256 136 P CA -0.258 62.773 63.100 -0.114 0.000 0.795 136 P CB 0.640 32.165 31.700 -0.292 0.000 1.038 137 T N -4.169 110.302 114.554 -0.138 0.000 3.023 137 T HA 0.261 4.621 4.350 0.017 0.000 0.253 137 T C 0.523 175.120 174.700 -0.173 0.000 1.038 137 T CA 0.069 62.141 62.100 -0.048 0.000 0.962 137 T CB -0.425 68.439 68.868 -0.007 0.000 1.018 137 T HN 0.630 nan 8.240 nan 0.000 0.521 138 S N 0.529 115.965 115.700 -0.440 0.000 2.567 138 S HA 0.687 5.168 4.470 0.017 0.000 0.270 138 S C -0.810 173.467 174.600 -0.538 0.000 1.152 138 S CA -0.477 57.454 58.200 -0.448 0.000 0.835 138 S CB 1.813 64.904 63.200 -0.181 0.000 1.115 138 S HN 0.707 nan 8.310 nan 0.000 0.459 139 T N -2.385 111.913 114.554 -0.426 0.000 2.841 139 T HA 0.698 5.058 4.350 0.017 0.000 0.296 139 T C -2.732 171.883 174.700 -0.142 0.000 1.166 139 T CA -1.748 60.176 62.100 -0.293 0.000 1.007 139 T CB 1.051 69.738 68.868 -0.301 0.000 1.253 139 T HN 0.269 nan 8.240 nan 0.000 0.511 140 P HA -0.047 nan 4.420 nan 0.000 0.216 140 P C 1.592 178.883 177.300 -0.015 0.000 1.150 140 P CA 1.753 64.826 63.100 -0.045 0.000 0.843 140 P CB -0.256 31.426 31.700 -0.030 0.000 0.787 141 A N -0.062 122.756 122.820 -0.003 0.000 1.898 141 A HA -0.164 4.167 4.320 0.017 0.000 0.216 141 A C 2.400 179.974 177.584 -0.017 0.000 1.181 141 A CA 2.167 54.230 52.037 0.043 0.000 0.620 141 A CB -1.567 17.466 19.000 0.056 0.000 0.819 141 A HN 0.335 nan 8.150 nan 0.000 0.442 142 S N 0.181 115.869 115.700 -0.020 0.000 2.402 142 S HA -0.170 4.310 4.470 0.017 0.000 0.229 142 S C 1.362 175.900 174.600 -0.104 0.000 1.021 142 S CA 1.404 59.574 58.200 -0.050 0.000 0.974 142 S CB -0.498 62.749 63.200 0.079 0.000 0.800 142 S HN 0.481 nan 8.310 nan 0.000 0.484 143 D N 2.555 122.908 120.400 -0.079 0.000 2.123 143 D HA 0.015 4.665 4.640 0.017 0.000 0.196 143 D C 2.290 178.548 176.300 -0.070 0.000 0.992 143 D CA 1.582 55.541 54.000 -0.068 0.000 0.833 143 D CB -0.729 40.043 40.800 -0.047 0.000 0.954 143 D HN 0.578 nan 8.370 nan 0.000 0.455 144 A N 0.620 123.412 122.820 -0.046 0.000 1.898 144 A HA -0.107 4.223 4.320 0.017 0.000 0.216 144 A C 2.136 179.585 177.584 -0.225 0.000 1.181 144 A CA 0.912 52.963 52.037 0.023 0.000 0.620 144 A CB -0.717 18.416 19.000 0.221 0.000 0.819 144 A HN 0.231 nan 8.150 nan 0.000 0.442 145 L N 0.013 120.830 121.223 -0.677 0.000 2.012 145 L HA -0.104 4.246 4.340 0.017 0.000 0.210 145 L C 2.666 179.232 176.870 -0.508 0.000 1.073 145 L CA 2.310 56.428 54.840 -1.204 0.000 0.748 145 L CB -0.958 40.466 42.059 -1.058 0.000 0.891 145 L HN 0.355 nan 8.230 nan 0.000 0.431 146 A N -0.602 122.045 122.820 -0.288 0.000 1.883 146 A HA -0.270 4.060 4.320 0.017 0.000 0.217 146 A C 2.366 179.904 177.584 -0.077 0.000 1.186 146 A CA 2.175 54.120 52.037 -0.153 0.000 0.624 146 A CB -0.600 18.338 19.000 -0.103 0.000 0.822 146 A HN 0.524 nan 8.150 nan 0.000 0.444 147 K N -0.561 119.808 120.400 -0.052 0.000 2.032 147 K HA -0.117 4.214 4.320 0.017 0.000 0.209 147 K C 2.332 178.974 176.600 0.069 0.000 1.048 147 K CA 1.227 57.523 56.287 0.016 0.000 0.927 147 K CB -0.344 32.175 32.500 0.033 0.000 0.712 147 K HN 0.463 nan 8.250 nan 0.000 0.441 148 A N 1.290 124.169 122.820 0.098 0.000 1.902 148 A HA -0.124 4.207 4.320 0.017 0.000 0.217 148 A C 2.117 179.846 177.584 0.241 0.000 1.181 148 A CA 1.206 53.400 52.037 0.262 0.000 0.623 148 A CB -0.568 18.739 19.000 0.512 0.000 0.818 148 A HN 0.157 nan 8.150 nan 0.000 0.443 149 L N -0.772 120.530 121.223 0.132 0.000 2.046 149 L HA -0.198 4.152 4.340 0.017 0.000 0.208 149 L C 2.585 179.581 176.870 0.210 0.000 1.077 149 L CA 1.704 56.571 54.840 0.045 0.000 0.747 149 L CB -0.419 41.517 42.059 -0.205 0.000 0.896 149 L HN 0.342 nan 8.230 nan 0.000 0.432 150 K N 0.268 120.747 120.400 0.132 0.000 2.057 150 K HA -0.178 4.152 4.320 0.017 0.000 0.207 150 K C 2.095 178.779 176.600 0.139 0.000 1.049 150 K CA 1.318 57.685 56.287 0.134 0.000 0.931 150 K CB -0.080 32.461 32.500 0.069 0.000 0.714 150 K HN 0.242 nan 8.250 nan 0.000 0.440 151 K N 0.517 120.995 120.400 0.129 0.000 2.209 151 K HA -0.110 4.220 4.320 0.017 0.000 0.204 151 K C 1.831 178.506 176.600 0.125 0.000 1.048 151 K CA 1.052 57.407 56.287 0.113 0.000 0.940 151 K CB -0.012 32.554 32.500 0.111 0.000 0.729 151 K HN 0.071 nan 8.250 nan 0.000 0.451 152 R N -0.534 120.076 120.500 0.182 0.000 2.310 152 R HA 0.027 4.377 4.340 0.017 0.000 0.202 152 R C 0.820 177.223 176.300 0.172 0.000 0.933 152 R CA 0.525 56.744 56.100 0.198 0.000 1.054 152 R CB 0.514 30.972 30.300 0.264 0.000 0.985 152 R HN 0.393 nan 8.270 nan 0.000 0.489 153 G N -0.110 108.790 108.800 0.165 0.000 2.159 153 G HA2 -0.258 3.713 3.960 0.017 0.000 0.227 153 G HA3 -0.258 3.713 3.960 0.017 0.000 0.227 153 G C 0.017 174.941 174.900 0.042 0.000 0.986 153 G CA -0.587 44.550 45.100 0.062 0.000 0.651 153 G HN 0.147 nan 8.290 nan 0.000 0.523 154 F N 1.122 121.112 119.950 0.067 0.000 2.444 154 F HA 0.645 5.181 4.527 0.016 0.000 0.331 154 F C 0.980 176.824 175.800 0.073 0.000 1.167 154 F CA 0.066 58.113 58.000 0.078 0.000 1.262 154 F CB 0.834 39.878 39.000 0.074 0.000 1.196 154 F HN -0.186 nan 8.300 nan 0.000 0.583 155 K N 1.259 121.828 120.400 0.281 0.000 2.385 155 K HA 0.390 4.720 4.320 0.017 0.000 0.248 155 K C -0.654 176.146 176.600 0.333 0.000 0.955 155 K CA -1.109 55.329 56.287 0.251 0.000 0.816 155 K CB 1.396 34.059 32.500 0.273 0.000 1.250 155 K HN 0.585 nan 8.250 nan 0.000 0.434 156 F N 0.335 120.302 119.950 0.029 0.000 2.969 156 F HA -0.238 4.300 4.527 0.018 0.000 0.273 156 F C 0.645 176.430 175.800 -0.026 0.000 0.986 156 F CA 0.311 58.305 58.000 -0.010 0.000 0.926 156 F CB -1.297 37.681 39.000 -0.038 0.000 0.887 156 F HN 0.266 nan 8.300 nan 0.000 0.816 157 V N -1.161 118.785 119.914 0.053 0.000 2.771 157 V HA 0.636 4.766 4.120 0.017 0.000 0.355 157 V C 1.023 177.088 176.094 -0.048 0.000 1.289 157 V CA 0.023 62.317 62.300 -0.009 0.000 1.231 157 V CB 0.265 32.081 31.823 -0.012 0.000 1.396 157 V HN 0.473 nan 8.190 nan 0.000 0.628 158 G N 0.342 109.108 108.800 -0.056 0.000 2.699 158 G HA2 0.242 4.213 3.960 0.017 0.000 0.246 158 G HA3 0.242 4.213 3.960 0.017 0.000 0.246 158 G C 0.917 175.786 174.900 -0.052 0.000 1.219 158 G CA 0.710 45.773 45.100 -0.062 0.000 0.866 158 G HN 0.421 nan 8.290 nan 0.000 0.572 159 T N -1.008 113.516 114.554 -0.051 0.000 2.788 159 T HA -0.211 4.150 4.350 0.017 0.000 0.268 159 T C 2.712 177.406 174.700 -0.011 0.000 1.044 159 T CA 2.923 64.995 62.100 -0.046 0.000 1.139 159 T CB -0.685 68.148 68.868 -0.057 0.000 0.867 159 T HN 0.758 nan 8.240 nan 0.000 0.454 160 T N -0.033 114.516 114.554 -0.009 0.000 2.821 160 T HA 0.020 4.380 4.350 0.017 0.000 0.267 160 T C 1.989 176.714 174.700 0.042 0.000 1.046 160 T CA 1.233 63.348 62.100 0.025 0.000 1.139 160 T CB -0.647 68.225 68.868 0.007 0.000 0.871 160 T HN 0.486 nan 8.240 nan 0.000 0.454 161 I N 0.959 121.537 120.570 0.014 0.000 2.226 161 I HA -0.149 4.032 4.170 0.017 0.000 0.245 161 I C 2.887 179.011 176.117 0.013 0.000 1.100 161 I CA 0.950 62.256 61.300 0.011 0.000 1.374 161 I CB -0.591 37.414 38.000 0.007 0.000 1.057 161 I HN 0.364 nan 8.210 nan 0.000 0.413 162 C N -0.308 118.989 119.300 -0.005 0.000 2.425 162 C HA -0.209 4.262 4.460 0.017 0.000 0.277 162 C C 2.791 177.820 174.990 0.065 0.000 1.280 162 C CA 0.522 59.541 59.018 0.003 0.000 1.744 162 C CB -0.998 26.692 27.740 -0.083 0.000 1.989 162 C HN 0.499 nan 8.230 nan 0.000 0.491 163 Y N 1.924 122.178 120.300 -0.076 0.000 2.200 163 Y HA -0.159 4.402 4.550 0.018 0.000 0.290 163 Y C 2.656 178.483 175.900 -0.122 0.000 1.137 163 Y CA 1.804 59.840 58.100 -0.108 0.000 1.163 163 Y CB -0.526 37.875 38.460 -0.099 0.000 0.988 163 Y HN 0.243 nan 8.280 nan 0.000 0.518 164 S N 0.144 115.797 115.700 -0.079 0.000 2.370 164 S HA -0.216 4.264 4.470 0.017 0.000 0.226 164 S C 1.810 176.266 174.600 -0.239 0.000 1.033 164 S CA 1.427 59.523 58.200 -0.174 0.000 1.011 164 S CB -0.892 62.249 63.200 -0.098 0.000 0.852 164 S HN 0.604 nan 8.310 nan 0.000 0.457 165 F N 2.163 121.935 119.950 -0.296 0.000 2.134 165 F HA -0.086 4.450 4.527 0.016 0.000 0.299 165 F C 2.054 177.604 175.800 -0.418 0.000 1.097 165 F CA 1.389 59.201 58.000 -0.313 0.000 1.264 165 F CB -0.483 38.368 39.000 -0.247 0.000 1.001 165 F HN 0.106 nan 8.300 nan 0.000 0.479 166 M N 0.080 119.300 119.600 -0.633 0.000 2.117 166 M HA -0.248 4.242 4.480 0.017 0.000 0.262 166 M C 2.245 178.003 176.300 -0.903 0.000 1.065 166 M CA 1.909 56.696 55.300 -0.855 0.000 1.114 166 M CB -0.584 31.646 32.600 -0.616 0.000 1.361 166 M HN 0.251 nan 8.290 nan 0.000 0.408 167 Q N -0.008 119.241 119.800 -0.917 0.000 2.050 167 Q HA -0.139 4.211 4.340 0.017 0.000 0.202 167 Q C 2.311 177.574 176.000 -1.228 0.000 0.980 167 Q CA 1.700 56.879 55.803 -1.039 0.000 0.840 167 Q CB -0.351 27.883 28.738 -0.839 0.000 0.898 167 Q HN 0.600 nan 8.270 nan 0.000 0.424 168 A N 0.067 122.349 122.820 -0.896 0.000 1.902 168 A HA -0.172 4.158 4.320 0.017 0.000 0.217 168 A C 2.003 179.234 177.584 -0.590 0.000 1.181 168 A CA 1.283 52.907 52.037 -0.689 0.000 0.623 168 A CB -0.523 18.302 19.000 -0.291 0.000 0.818 168 A HN 0.501 nan 8.150 nan 0.000 0.443 169 C N -1.337 117.557 119.300 -0.676 0.000 2.754 169 C HA 0.496 4.966 4.460 0.017 0.000 0.276 169 C C 1.860 176.570 174.990 -0.467 0.000 1.264 169 C CA 0.047 58.744 59.018 -0.535 0.000 1.700 169 C CB -0.951 26.351 27.740 -0.730 0.000 1.885 169 C HN 1.071 nan 8.230 nan 0.000 0.607 170 G N 0.921 109.377 108.800 -0.575 0.000 2.143 170 G HA2 -0.263 3.708 3.960 0.017 0.000 0.249 170 G HA3 -0.263 3.708 3.960 0.017 0.000 0.249 170 G C 0.565 175.236 174.900 -0.383 0.000 0.981 170 G CA 0.427 45.286 45.100 -0.401 0.000 0.665 170 G HN 0.413 nan 8.290 nan 0.000 0.528 171 L N 0.010 120.773 121.223 -0.767 0.000 2.131 171 L HA 0.225 4.576 4.340 0.017 0.000 0.210 171 L C 1.824 178.407 176.870 -0.477 0.000 1.092 171 L CA 2.153 56.432 54.840 -0.936 0.000 0.759 171 L CB -0.351 41.024 42.059 -1.141 0.000 0.903 171 L HN 0.805 nan 8.230 nan 0.000 0.435 172 V N -4.029 115.589 119.914 -0.492 0.000 2.864 172 V HA 0.564 4.694 4.120 0.017 0.000 0.314 172 V C -0.430 175.421 176.094 -0.404 0.000 1.073 172 V CA -0.996 61.094 62.300 -0.349 0.000 0.956 172 V CB 1.995 33.630 31.823 -0.312 0.000 1.023 172 V HN 0.097 nan 8.190 nan 0.000 0.435 173 N N 2.093 120.638 118.700 -0.259 0.000 2.558 173 N HA 0.378 5.129 4.740 0.017 0.000 0.242 173 N C -0.763 174.674 175.510 -0.120 0.000 0.979 173 N CA -0.141 52.764 53.050 -0.240 0.000 0.931 173 N CB 1.489 39.893 38.487 -0.138 0.000 1.122 173 N HN 0.820 nan 8.380 nan 0.000 0.508 174 D N 0.948 121.215 120.400 -0.222 0.000 2.501 174 D HA 0.100 4.750 4.640 0.017 0.000 0.226 174 D C -0.167 176.363 176.300 0.382 0.000 1.198 174 D CA -0.164 53.884 54.000 0.081 0.000 0.830 174 D CB 0.048 40.898 40.800 0.084 0.000 1.014 174 D HN 0.506 nan 8.370 nan 0.000 0.496 175 H N 1.013 120.342 119.070 0.432 0.000 3.001 175 H HA 0.053 4.619 4.556 0.017 0.000 0.334 175 H C 1.247 176.773 175.328 0.330 0.000 1.034 175 H CA 0.192 56.526 56.048 0.477 0.000 1.420 175 H CB 0.970 30.915 29.762 0.305 0.000 1.405 175 H HN 0.196 nan 8.280 nan 0.000 0.593 176 I N -0.037 120.722 120.570 0.315 0.000 2.938 176 I HA -0.025 4.156 4.170 0.017 0.000 0.285 176 I C 1.646 177.732 176.117 -0.051 0.000 1.182 176 I CA -0.354 61.013 61.300 0.113 0.000 1.388 176 I CB 0.615 38.654 38.000 0.066 0.000 1.390 176 I HN 0.526 nan 8.210 nan 0.000 0.600 177 T N 0.838 115.232 114.554 -0.268 0.000 2.881 177 T HA -0.053 4.307 4.350 0.017 0.000 0.270 177 T C 1.666 176.236 174.700 -0.216 0.000 1.068 177 T CA 0.877 62.633 62.100 -0.573 0.000 1.131 177 T CB -0.853 67.746 68.868 -0.449 0.000 0.871 177 T HN 0.919 nan 8.240 nan 0.000 0.479 178 G N 0.158 108.904 108.800 -0.090 0.000 2.572 178 G HA2 0.018 3.988 3.960 0.017 0.000 0.216 178 G HA3 0.018 3.988 3.960 0.017 0.000 0.216 178 G C 0.753 175.668 174.900 0.024 0.000 1.133 178 G CA 0.166 45.252 45.100 -0.022 0.000 0.791 178 G HN 0.686 nan 8.290 nan 0.000 0.538 179 C N 1.626 120.946 119.300 0.034 0.000 2.644 179 C HA 0.386 4.856 4.460 0.017 0.000 0.417 179 C C 2.106 177.105 174.990 0.015 0.000 1.304 179 C CA -0.827 58.214 59.018 0.038 0.000 2.035 179 C CB -0.850 26.930 27.740 0.067 0.000 2.673 179 C HN 0.544 nan 8.230 nan 0.000 0.602 180 F N 2.683 122.643 119.950 0.016 0.000 2.408 180 F HA 0.024 4.561 4.527 0.017 0.000 0.300 180 F C 1.726 177.491 175.800 -0.058 0.000 1.090 180 F CA 1.067 59.061 58.000 -0.009 0.000 1.427 180 F CB -1.173 37.819 39.000 -0.013 0.000 1.070 180 F HN 0.515 nan 8.300 nan 0.000 0.549 181 C N -0.083 118.690 119.300 -0.879 0.000 2.539 181 C HA 0.028 4.498 4.460 0.017 0.000 0.268 181 C C 1.201 175.884 174.990 -0.512 0.000 1.395 181 C CA -0.032 58.452 59.018 -0.891 0.000 1.757 181 C CB -2.374 24.407 27.740 -1.599 0.000 1.851 181 C HN 0.508 nan 8.230 nan 0.000 0.545 182 H N 2.707 121.591 119.070 -0.309 0.000 2.975 182 H HA 0.252 4.819 4.556 0.018 0.000 0.303 182 H C -1.684 173.595 175.328 -0.080 0.000 1.023 182 H CA -0.555 55.428 56.048 -0.109 0.000 1.473 182 H CB 0.592 30.350 29.762 -0.008 0.000 1.498 182 H HN 0.300 nan 8.280 nan 0.000 0.549 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 183 P CB 0.000 31.561 31.700 -0.232 0.000 0.726