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 2ae6_1_C DATA FIRST_RESID 4 DATA SEQUENCE SLTIRLVAEA DWPALHALDQ IIXXXXXXXX XXXXXSLAAY QEKXKDETIF DATA SEQUENCE VAISGQQLAG FIEVHPPTSL AAHQKQWLLS IGVSPDFQDQ GIGGSLLSYI DATA SEQUENCE KDXAEISGIH KLSLRVXATN QEAIRFYEKH GFVQEAHFKE EFYINGHYCD DATA SEQUENCE DYQYAYFI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.210 58.200 0.017 0.000 1.107 4 S CB 0.000 63.217 63.200 0.029 0.000 0.593 5 L N 3.416 124.639 121.223 -0.000 0.000 2.260 5 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 5 L C -0.794 176.057 176.870 -0.031 0.000 1.057 5 L CA 0.870 55.696 54.840 -0.024 0.000 0.811 5 L CB 0.733 42.782 42.059 -0.017 0.000 1.184 5 L HN 0.097 nan 8.230 nan 0.000 0.429 6 T N 6.535 121.057 114.554 -0.055 0.000 2.809 6 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 6 T C -0.031 174.606 174.700 -0.105 0.000 0.992 6 T CA -0.266 61.800 62.100 -0.055 0.000 0.957 6 T CB 1.445 70.290 68.868 -0.038 0.000 0.942 6 T HN 0.376 nan 8.240 nan 0.000 0.439 7 I N 4.813 125.297 120.570 -0.144 0.000 2.339 7 I HA 0.611 4.781 4.170 -0.000 0.000 0.290 7 I C 0.286 176.241 176.117 -0.270 0.000 0.994 7 I CA -0.738 60.386 61.300 -0.294 0.000 1.191 7 I CB 1.073 38.739 38.000 -0.558 0.000 1.343 7 I HN 0.603 nan 8.210 nan 0.000 0.458 8 R N 5.497 125.902 120.500 -0.157 0.000 2.795 8 R HA 0.707 5.047 4.340 -0.000 0.000 0.268 8 R C -1.184 175.122 176.300 0.009 0.000 1.041 8 R CA -1.190 54.907 56.100 -0.003 0.000 0.927 8 R CB 1.009 31.302 30.300 -0.011 0.000 1.235 8 R HN 0.463 nan 8.270 nan 0.000 0.463 9 L N -0.446 120.760 121.223 -0.029 0.000 2.472 9 L HA 0.482 4.822 4.340 -0.000 0.000 0.260 9 L C 0.538 177.250 176.870 -0.263 0.000 1.209 9 L CA -1.218 53.429 54.840 -0.322 0.000 0.817 9 L CB 0.264 42.037 42.059 -0.477 0.000 1.106 9 L HN 0.399 nan 8.230 nan 0.000 0.479 10 V N 1.180 120.887 119.914 -0.346 0.000 2.763 10 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 10 V C 0.598 176.522 176.094 -0.284 0.000 1.059 10 V CA 0.546 62.608 62.300 -0.396 0.000 1.138 10 V CB 0.810 32.276 31.823 -0.595 0.000 0.940 10 V HN 1.054 nan 8.190 nan 0.000 0.489 11 A N 3.835 126.472 122.820 -0.305 0.000 2.435 11 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 11 A C 0.745 178.266 177.584 -0.105 0.000 1.147 11 A CA -0.057 51.900 52.037 -0.134 0.000 0.775 11 A CB 1.241 20.188 19.000 -0.088 0.000 1.340 11 A HN 1.026 nan 8.150 nan 0.000 0.427 12 E N 0.255 120.542 120.200 0.146 0.000 2.267 12 E HA -0.103 4.246 4.350 -0.000 0.000 0.197 12 E C 1.420 178.161 176.600 0.234 0.000 0.998 12 E CA 1.571 58.191 56.400 0.367 0.000 0.830 12 E CB -0.241 29.592 29.700 0.223 0.000 0.751 12 E HN 0.614 nan 8.360 nan 0.000 0.491 13 A N 1.544 124.397 122.820 0.055 0.000 2.015 13 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 13 A C 1.729 179.293 177.584 -0.033 0.000 1.163 13 A CA 1.456 53.502 52.037 0.015 0.000 0.646 13 A CB -0.222 18.769 19.000 -0.015 0.000 0.806 13 A HN 0.227 nan 8.150 nan 0.000 0.448 14 D N -1.415 118.883 120.400 -0.169 0.000 2.277 14 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 14 D C 1.504 177.672 176.300 -0.219 0.000 0.962 14 D CA 0.548 54.389 54.000 -0.264 0.000 0.865 14 D CB -0.246 40.290 40.800 -0.441 0.000 0.939 14 D HN 0.741 nan 8.370 nan 0.000 0.510 15 W N 1.856 123.145 121.300 -0.019 0.000 2.342 15 W HA -0.103 4.557 4.660 -0.000 0.000 0.297 15 W C -0.355 176.182 176.519 0.029 0.000 1.213 15 W CA 0.604 57.953 57.345 0.006 0.000 1.251 15 W CB -1.450 28.005 29.460 -0.008 0.000 1.136 15 W HN 0.159 nan 8.180 nan 0.000 0.526 16 P HA -0.052 nan 4.420 nan 0.000 0.219 16 P C 1.282 178.644 177.300 0.104 0.000 1.150 16 P CA 2.392 65.580 63.100 0.146 0.000 0.814 16 P CB -0.211 31.546 31.700 0.095 0.000 0.787 17 A N -0.379 122.472 122.820 0.051 0.000 1.970 17 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 17 A C 2.156 179.734 177.584 -0.011 0.000 1.170 17 A CA 0.905 52.949 52.037 0.011 0.000 0.645 17 A CB -1.441 17.549 19.000 -0.017 0.000 0.816 17 A HN 0.145 nan 8.150 nan 0.000 0.447 18 L N -1.272 119.937 121.223 -0.023 0.000 2.179 18 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 18 L C 2.221 179.065 176.870 -0.043 0.000 1.096 18 L CA 2.076 56.867 54.840 -0.081 0.000 0.779 18 L CB -0.574 41.373 42.059 -0.187 0.000 0.922 18 L HN 0.592 nan 8.230 nan 0.000 0.443 19 H N -0.716 118.301 119.070 -0.088 0.000 2.423 19 H HA 0.000 4.556 4.556 -0.000 0.000 0.297 19 H C 2.023 177.199 175.328 -0.254 0.000 1.075 19 H CA 1.353 57.218 56.048 -0.304 0.000 1.342 19 H CB 0.138 29.808 29.762 -0.154 0.000 1.395 19 H HN 0.391 nan 8.280 nan 0.000 0.530 20 A N 0.259 122.982 122.820 -0.162 0.000 1.872 20 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 20 A C 2.455 179.959 177.584 -0.134 0.000 1.187 20 A CA 1.088 53.026 52.037 -0.165 0.000 0.614 20 A CB -0.898 18.067 19.000 -0.058 0.000 0.826 20 A HN 0.485 nan 8.150 nan 0.000 0.442 21 L N -0.515 120.666 121.223 -0.069 0.000 2.265 21 L HA -0.188 4.151 4.340 -0.000 0.000 0.215 21 L C 1.974 178.853 176.870 0.015 0.000 1.117 21 L CA 1.828 56.673 54.840 0.009 0.000 0.782 21 L CB -0.224 41.890 42.059 0.091 0.000 0.914 21 L HN 0.491 nan 8.230 nan 0.000 0.441 22 D N -1.203 119.135 120.400 -0.103 0.000 2.183 22 D HA -0.224 4.416 4.640 -0.000 0.000 0.203 22 D C 2.148 178.362 176.300 -0.142 0.000 0.969 22 D CA 0.689 54.620 54.000 -0.115 0.000 0.842 22 D CB 0.278 40.873 40.800 -0.342 0.000 0.957 22 D HN 0.172 nan 8.370 nan 0.000 0.484 23 Q N -0.277 119.387 119.800 -0.226 0.000 2.119 23 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 23 Q C 1.700 177.642 176.000 -0.097 0.000 0.972 23 Q CA 1.047 56.736 55.803 -0.190 0.000 0.847 23 Q CB 0.016 28.615 28.738 -0.231 0.000 0.903 23 Q HN 0.448 nan 8.270 nan 0.000 0.433 24 I N -0.262 120.268 120.570 -0.068 0.000 3.428 24 I HA -0.031 4.138 4.170 -0.000 0.000 0.286 24 I C 0.752 176.857 176.117 -0.019 0.000 1.287 24 I CA -0.258 61.020 61.300 -0.037 0.000 1.396 24 I CB -0.207 37.779 38.000 -0.024 0.000 1.062 24 I HN 0.163 nan 8.210 nan 0.000 0.471 40 L N 2.733 123.853 121.223 -0.171 0.000 2.179 40 L HA 0.531 4.871 4.340 -0.000 0.000 0.208 40 L C 2.097 178.794 176.870 -0.288 0.000 1.096 40 L CA 2.230 56.781 54.840 -0.483 0.000 0.779 40 L CB -0.411 41.489 42.059 -0.265 0.000 0.922 40 L HN 0.447 nan 8.230 nan 0.000 0.443 41 A N -0.977 121.745 122.820 -0.162 0.000 2.081 41 A HA 0.313 4.633 4.320 -0.000 0.000 0.214 41 A C 2.310 179.818 177.584 -0.126 0.000 1.158 41 A CA 0.803 52.755 52.037 -0.142 0.000 0.724 41 A CB -0.616 18.322 19.000 -0.104 0.000 0.826 41 A HN 0.465 nan 8.150 nan 0.000 0.463 42 A N -1.479 121.295 122.820 -0.077 0.000 1.968 42 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 42 A C 2.021 179.589 177.584 -0.027 0.000 1.169 42 A CA 1.404 53.416 52.037 -0.042 0.000 0.638 42 A CB -0.629 18.373 19.000 0.004 0.000 0.812 42 A HN 0.618 nan 8.150 nan 0.000 0.446 43 Y N 0.283 120.493 120.300 -0.150 0.000 2.286 43 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 43 Y C 2.356 178.124 175.900 -0.221 0.000 1.124 43 Y CA 1.962 59.995 58.100 -0.113 0.000 1.178 43 Y CB -0.178 38.262 38.460 -0.033 0.000 1.010 43 Y HN 0.377 nan 8.280 nan 0.000 0.536 44 Q N -0.234 119.381 119.800 -0.307 0.000 2.436 44 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 44 Q C 1.506 177.183 176.000 -0.539 0.000 0.965 44 Q CA 0.926 56.337 55.803 -0.653 0.000 0.910 44 Q CB 0.116 28.464 28.738 -0.649 0.000 0.980 44 Q HN 0.559 nan 8.270 nan 0.000 0.491 45 E N -0.006 119.990 120.200 -0.340 0.000 2.472 45 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 45 E C 0.284 176.749 176.600 -0.224 0.000 1.033 45 E CA 0.091 56.340 56.400 -0.252 0.000 0.886 45 E CB 0.555 30.152 29.700 -0.171 0.000 0.944 45 E HN 0.124 nan 8.360 nan 0.000 0.492 49 D N 1.274 121.631 120.400 -0.072 0.000 2.347 49 D HA 0.034 4.674 4.640 -0.000 0.000 0.213 49 D C -0.211 176.081 176.300 -0.014 0.000 0.985 49 D CA 0.618 54.597 54.000 -0.035 0.000 0.879 49 D CB 0.246 41.022 40.800 -0.041 0.000 0.919 49 D HN 0.183 nan 8.370 nan 0.000 0.526 50 E N 0.749 120.941 120.200 -0.013 0.000 2.392 50 E HA 0.091 4.440 4.350 -0.000 0.000 0.264 50 E C -0.351 176.238 176.600 -0.018 0.000 1.024 50 E CA 0.181 56.577 56.400 -0.005 0.000 0.903 50 E CB 0.602 30.299 29.700 -0.006 0.000 0.963 50 E HN -0.170 nan 8.360 nan 0.000 0.432 51 T N 4.190 118.724 114.554 -0.033 0.000 2.738 51 T HA 0.434 4.784 4.350 -0.000 0.000 0.294 51 T C 0.166 174.790 174.700 -0.126 0.000 0.914 51 T CA -0.124 61.908 62.100 -0.113 0.000 1.052 51 T CB -0.332 68.480 68.868 -0.093 0.000 0.897 51 T HN 0.235 nan 8.240 nan 0.000 0.522 52 I N 3.583 124.004 120.570 -0.248 0.000 2.499 52 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 52 I C -0.896 175.002 176.117 -0.365 0.000 1.048 52 I CA -0.896 60.306 61.300 -0.164 0.000 1.062 52 I CB 1.716 39.625 38.000 -0.152 0.000 1.238 52 I HN 0.446 nan 8.210 nan 0.000 0.426 53 F N 5.348 125.271 119.950 -0.044 0.000 2.443 53 F HA 0.619 5.146 4.527 -0.000 0.000 0.335 53 F C 0.074 175.815 175.800 -0.099 0.000 1.104 53 F CA -0.872 57.069 58.000 -0.098 0.000 1.013 53 F CB 1.834 40.769 39.000 -0.110 0.000 1.136 53 F HN 0.020 nan 8.300 nan 0.000 0.470 54 V N 2.516 122.425 119.914 -0.008 0.000 2.604 54 V HA 0.781 4.900 4.120 -0.000 0.000 0.305 54 V C -0.537 175.494 176.094 -0.106 0.000 1.043 54 V CA -0.852 61.414 62.300 -0.057 0.000 0.888 54 V CB 1.838 33.569 31.823 -0.154 0.000 0.995 54 V HN 0.889 nan 8.190 nan 0.000 0.429 55 A N 6.686 129.441 122.820 -0.110 0.000 2.290 55 A HA 0.812 5.131 4.320 -0.000 0.000 0.310 55 A C -0.772 176.692 177.584 -0.199 0.000 1.202 55 A CA -0.392 51.549 52.037 -0.161 0.000 0.837 55 A CB 0.380 19.280 19.000 -0.166 0.000 1.139 55 A HN 0.578 nan 8.150 nan 0.000 0.509 56 I N 2.188 122.649 120.570 -0.181 0.000 2.439 56 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 56 I C 0.111 176.136 176.117 -0.153 0.000 1.023 56 I CA -0.030 61.164 61.300 -0.177 0.000 1.100 56 I CB 1.200 39.128 38.000 -0.120 0.000 1.238 56 I HN 0.526 nan 8.210 nan 0.000 0.445 57 S N 4.349 119.927 115.700 -0.204 0.000 2.438 57 S HA 0.707 5.176 4.470 -0.000 0.000 0.316 57 S C 0.690 175.306 174.600 0.027 0.000 1.084 57 S CA 0.569 58.728 58.200 -0.069 0.000 1.107 57 S CB 0.806 63.994 63.200 -0.020 0.000 0.981 57 S HN 1.111 nan 8.310 nan 0.000 0.466 58 G N 4.024 112.845 108.800 0.034 0.000 2.557 58 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 58 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 58 G C 0.203 175.109 174.900 0.010 0.000 1.162 58 G CA 0.559 45.682 45.100 0.038 0.000 0.964 58 G HN 0.680 nan 8.290 nan 0.000 0.541 59 Q N 0.807 120.617 119.800 0.017 0.000 2.158 59 Q HA 0.404 4.744 4.340 -0.000 0.000 0.306 59 Q C 0.201 176.197 176.000 -0.007 0.000 0.878 59 Q CA 0.047 55.847 55.803 -0.004 0.000 1.136 59 Q CB 0.225 28.964 28.738 0.002 0.000 1.253 59 Q HN 0.592 nan 8.270 nan 0.000 0.441 60 Q N 0.832 120.622 119.800 -0.015 0.000 2.365 60 Q HA 0.341 4.681 4.340 -0.000 0.000 0.269 60 Q C -1.222 174.667 176.000 -0.186 0.000 1.061 60 Q CA -0.761 55.026 55.803 -0.025 0.000 0.816 60 Q CB 1.676 30.500 28.738 0.143 0.000 1.325 60 Q HN 0.295 nan 8.270 nan 0.000 0.446 61 L N 3.805 124.930 121.223 -0.163 0.000 2.536 61 L HA 0.238 4.577 4.340 -0.000 0.000 0.282 61 L C 0.405 177.047 176.870 -0.379 0.000 1.147 61 L CA 0.730 55.441 54.840 -0.216 0.000 0.936 61 L CB 0.250 42.236 42.059 -0.121 0.000 1.279 61 L HN 0.857 nan 8.230 nan 0.000 0.461 62 A N 3.632 126.082 122.820 -0.616 0.000 1.970 62 A HA 0.547 4.867 4.320 -0.000 0.000 0.216 62 A C 1.107 178.494 177.584 -0.329 0.000 1.170 62 A CA 1.032 52.529 52.037 -0.899 0.000 0.645 62 A CB -0.425 18.005 19.000 -0.950 0.000 0.816 62 A HN 0.882 nan 8.150 nan 0.000 0.447 63 G N -2.402 106.290 108.800 -0.181 0.000 2.340 63 G HA2 0.519 4.478 3.960 -0.000 0.000 0.299 63 G HA3 0.519 4.478 3.960 -0.000 0.000 0.299 63 G C -0.997 173.948 174.900 0.075 0.000 1.291 63 G CA -0.148 44.919 45.100 -0.055 0.000 0.841 63 G HN 1.114 nan 8.290 nan 0.000 0.500 64 F N -1.716 118.170 119.950 -0.106 0.000 2.741 64 F HA 0.872 5.398 4.527 -0.000 0.000 0.313 64 F C -1.729 174.046 175.800 -0.041 0.000 1.153 64 F CA -1.393 56.559 58.000 -0.080 0.000 0.931 64 F CB 1.740 40.692 39.000 -0.079 0.000 1.335 64 F HN 0.653 nan 8.300 nan 0.000 0.460 65 I N 1.854 122.496 120.570 0.122 0.000 2.571 65 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 65 I C -1.634 174.621 176.117 0.230 0.000 1.115 65 I CA -0.300 61.033 61.300 0.056 0.000 1.045 65 I CB 1.630 39.647 38.000 0.029 0.000 1.238 65 I HN 0.813 nan 8.210 nan 0.000 0.424 66 E N 7.261 127.579 120.200 0.197 0.000 2.183 66 E HA 0.575 4.924 4.350 -0.000 0.000 0.271 66 E C -1.693 174.912 176.600 0.009 0.000 0.919 66 E CA -0.554 55.940 56.400 0.157 0.000 0.781 66 E CB 2.241 32.088 29.700 0.244 0.000 1.140 66 E HN 0.437 nan 8.360 nan 0.000 0.402 67 V N 2.343 122.176 119.914 -0.135 0.000 2.709 67 V HA 0.701 4.821 4.120 -0.000 0.000 0.308 67 V C -0.615 175.309 176.094 -0.284 0.000 1.062 67 V CA -0.718 61.341 62.300 -0.401 0.000 0.901 67 V CB 1.780 32.944 31.823 -1.099 0.000 1.003 67 V HN 0.800 nan 8.190 nan 0.000 0.425 68 H N 1.636 120.632 119.070 -0.124 0.000 3.016 68 H HA 0.673 5.229 4.556 -0.000 0.000 0.362 68 H C -3.374 172.086 175.328 0.221 0.000 1.233 68 H CA -2.262 53.814 56.048 0.046 0.000 1.124 68 H CB 1.815 31.604 29.762 0.046 0.000 1.850 68 H HN 0.415 nan 8.280 nan 0.000 0.549 69 P HA 0.005 nan 4.420 nan 0.000 0.267 69 P C -1.694 175.715 177.300 0.182 0.000 1.200 69 P CA -0.801 62.454 63.100 0.259 0.000 0.772 69 P CB 0.610 32.459 31.700 0.248 0.000 0.855 70 P HA -0.105 nan 4.420 nan 0.000 0.217 70 P C 0.414 177.770 177.300 0.094 0.000 1.150 70 P CA 1.791 64.863 63.100 -0.047 0.000 0.832 70 P CB -0.043 31.456 31.700 -0.336 0.000 0.787 71 T N -5.715 108.926 114.554 0.145 0.000 2.778 71 T HA 0.399 4.749 4.350 -0.000 0.000 0.293 71 T C 0.837 175.671 174.700 0.223 0.000 1.144 71 T CA -0.480 61.764 62.100 0.239 0.000 1.010 71 T CB 1.015 70.082 68.868 0.333 0.000 1.325 71 T HN -0.266 nan 8.240 nan 0.000 0.515 72 S N 0.017 115.818 115.700 0.168 0.000 2.555 72 S HA 0.133 4.603 4.470 -0.000 0.000 0.230 72 S C 0.684 175.357 174.600 0.122 0.000 0.978 72 S CA -0.154 58.124 58.200 0.129 0.000 0.934 72 S CB -0.632 62.622 63.200 0.088 0.000 0.766 72 S HN 0.475 nan 8.310 nan 0.000 0.533 73 L N 2.023 123.332 121.223 0.143 0.000 2.540 73 L HA 0.118 4.458 4.340 -0.000 0.000 0.276 73 L C 1.514 178.443 176.870 0.100 0.000 1.212 73 L CA -0.172 54.720 54.840 0.087 0.000 0.893 73 L CB -0.493 41.573 42.059 0.012 0.000 1.138 73 L HN 0.154 nan 8.230 nan 0.000 0.491 74 A N 4.645 127.501 122.820 0.060 0.000 1.892 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 74 A C 2.121 179.739 177.584 0.056 0.000 1.188 74 A CA 1.848 53.919 52.037 0.056 0.000 0.631 74 A CB -0.719 18.300 19.000 0.033 0.000 0.822 74 A HN 0.886 nan 8.150 nan 0.000 0.447 75 A N -1.990 120.844 122.820 0.023 0.000 2.178 75 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 75 A C 1.725 179.353 177.584 0.073 0.000 1.157 75 A CA 1.481 53.523 52.037 0.007 0.000 0.689 75 A CB -0.842 18.128 19.000 -0.051 0.000 0.787 75 A HN 0.785 nan 8.150 nan 0.000 0.465 76 H N -1.702 117.396 119.070 0.047 0.000 2.586 76 H HA 0.117 4.673 4.556 -0.000 0.000 0.273 76 H C 1.107 176.475 175.328 0.065 0.000 0.997 76 H CA -0.180 55.905 56.048 0.062 0.000 1.177 76 H CB 0.449 30.260 29.762 0.082 0.000 1.471 76 H HN 0.368 nan 8.280 nan 0.000 0.538 77 Q N 0.312 120.211 119.800 0.164 0.000 2.444 77 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 77 Q C 0.708 176.728 176.000 0.034 0.000 0.948 77 Q CA 0.579 56.448 55.803 0.111 0.000 0.946 77 Q CB 0.330 29.125 28.738 0.095 0.000 1.027 77 Q HN 0.428 nan 8.270 nan 0.000 0.513 78 K N 0.476 120.890 120.400 0.023 0.000 2.493 78 K HA 0.154 4.474 4.320 -0.000 0.000 0.207 78 K C 0.162 176.721 176.600 -0.067 0.000 1.033 78 K CA -0.042 56.218 56.287 -0.046 0.000 1.161 78 K CB 0.668 33.158 32.500 -0.017 0.000 0.873 78 K HN 0.113 nan 8.250 nan 0.000 0.491 79 Q N 0.177 119.944 119.800 -0.055 0.000 2.372 79 Q HA 0.232 4.572 4.340 -0.000 0.000 0.273 79 Q C -1.691 174.333 176.000 0.040 0.000 1.078 79 Q CA -0.811 54.968 55.803 -0.040 0.000 0.806 79 Q CB 1.659 30.396 28.738 -0.002 0.000 1.332 79 Q HN 0.029 nan 8.270 nan 0.000 0.435 80 W N 4.159 125.449 121.300 -0.016 0.000 2.417 80 W HA 0.431 5.091 4.660 -0.000 0.000 0.315 80 W C -0.734 175.741 176.519 -0.074 0.000 1.045 80 W CA -1.009 56.317 57.345 -0.032 0.000 1.221 80 W CB 1.012 30.481 29.460 0.015 0.000 1.309 80 W HN 0.552 nan 8.180 nan 0.000 0.453 81 L N 6.424 127.675 121.223 0.046 0.000 2.313 81 L HA 0.266 4.606 4.340 -0.000 0.000 0.282 81 L C -0.123 176.666 176.870 -0.135 0.000 1.092 81 L CA -0.604 54.176 54.840 -0.100 0.000 0.831 81 L CB 0.382 42.273 42.059 -0.281 0.000 1.159 81 L HN 0.299 nan 8.230 nan 0.000 0.442 82 L N 2.439 123.650 121.223 -0.021 0.000 2.330 82 L HA 0.705 5.045 4.340 -0.000 0.000 0.271 82 L C -0.339 176.529 176.870 -0.004 0.000 1.013 82 L CA -0.199 54.638 54.840 -0.005 0.000 0.816 82 L CB 1.935 44.046 42.059 0.086 0.000 1.287 82 L HN 0.339 nan 8.230 nan 0.000 0.435 83 S N 2.392 118.101 115.700 0.015 0.000 2.647 83 S HA 0.744 5.213 4.470 -0.000 0.000 0.300 83 S C -0.797 173.750 174.600 -0.088 0.000 1.129 83 S CA -0.408 57.803 58.200 0.018 0.000 1.029 83 S CB 0.619 63.888 63.200 0.115 0.000 1.007 83 S HN 0.600 nan 8.310 nan 0.000 0.484 84 I N 3.240 123.699 120.570 -0.184 0.000 2.406 84 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 84 I C 0.512 176.264 176.117 -0.609 0.000 0.999 84 I CA -0.626 60.429 61.300 -0.408 0.000 1.124 84 I CB 2.007 39.837 38.000 -0.283 0.000 1.289 84 I HN 0.688 nan 8.210 nan 0.000 0.441 85 G N 5.567 113.687 108.800 -1.133 0.000 2.544 85 G HA2 0.642 4.602 3.960 -0.000 0.000 0.313 85 G HA3 0.642 4.602 3.960 -0.000 0.000 0.313 85 G C -1.262 173.334 174.900 -0.508 0.000 1.316 85 G CA -0.345 44.243 45.100 -0.854 0.000 0.944 85 G HN 0.319 nan 8.290 nan 0.000 0.489 86 V N 1.385 121.144 119.914 -0.258 0.000 2.487 86 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 86 V C 0.672 176.746 176.094 -0.034 0.000 1.028 86 V CA -0.886 61.326 62.300 -0.148 0.000 0.860 86 V CB 1.630 33.348 31.823 -0.174 0.000 0.991 86 V HN 0.803 nan 8.190 nan 0.000 0.427 87 S N 5.535 121.258 115.700 0.038 0.000 2.552 87 S HA 0.136 4.606 4.470 -0.000 0.000 0.289 87 S C -1.174 173.495 174.600 0.115 0.000 1.304 87 S CA -0.644 57.627 58.200 0.117 0.000 1.063 87 S CB 0.980 64.321 63.200 0.235 0.000 0.848 87 S HN 0.643 nan 8.310 nan 0.000 0.499 88 P HA -0.119 nan 4.420 nan 0.000 0.217 88 P C 0.365 177.671 177.300 0.010 0.000 1.151 88 P CA 1.245 64.359 63.100 0.024 0.000 0.849 88 P CB 0.057 31.762 31.700 0.009 0.000 0.787 89 D N -2.496 117.920 120.400 0.026 0.000 2.340 89 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 89 D C 0.328 176.415 176.300 -0.356 0.000 1.039 89 D CA 0.501 54.416 54.000 -0.141 0.000 0.866 89 D CB -0.201 40.492 40.800 -0.178 0.000 0.913 89 D HN 0.273 nan 8.370 nan 0.000 0.523 90 F N 0.606 120.536 119.950 -0.032 0.000 2.835 90 F HA 0.218 4.745 4.527 -0.000 0.000 0.342 90 F C 0.825 176.600 175.800 -0.042 0.000 1.202 90 F CA -0.729 57.251 58.000 -0.034 0.000 1.240 90 F CB 0.504 39.484 39.000 -0.034 0.000 1.005 90 F HN -0.334 nan 8.300 nan 0.000 0.507 91 Q N 0.541 120.372 119.800 0.052 0.000 2.382 91 Q HA 0.159 4.498 4.340 -0.000 0.000 0.229 91 Q C 0.878 176.888 176.000 0.016 0.000 1.006 91 Q CA 0.824 56.638 55.803 0.018 0.000 0.916 91 Q CB 0.399 29.129 28.738 -0.013 0.000 1.235 91 Q HN 0.322 nan 8.270 nan 0.000 0.512 92 D N 0.575 120.982 120.400 0.013 0.000 3.006 92 D HA -0.238 4.402 4.640 -0.000 0.000 0.208 92 D C 0.057 176.376 176.300 0.033 0.000 1.116 92 D CA 1.352 55.362 54.000 0.018 0.000 0.998 92 D CB -0.396 40.406 40.800 0.004 0.000 1.124 92 D HN 0.692 nan 8.370 nan 0.000 0.413 93 Q N -0.212 119.620 119.800 0.053 0.000 2.403 93 Q HA 0.292 4.631 4.340 -0.000 0.000 0.203 93 Q C 1.488 177.524 176.000 0.060 0.000 0.932 93 Q CA 0.622 56.467 55.803 0.070 0.000 0.945 93 Q CB 0.489 29.306 28.738 0.133 0.000 1.045 93 Q HN 0.440 nan 8.270 nan 0.000 0.511 94 G N 1.394 110.228 108.800 0.055 0.000 2.221 94 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.265 94 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.265 94 G C 0.662 175.584 174.900 0.037 0.000 1.041 94 G CA 0.177 45.315 45.100 0.063 0.000 0.807 94 G HN 0.319 nan 8.290 nan 0.000 0.502 95 I N 0.753 121.330 120.570 0.012 0.000 2.179 95 I HA -0.093 4.077 4.170 -0.000 0.000 0.242 95 I C 2.945 179.022 176.117 -0.066 0.000 1.088 95 I CA 2.037 63.315 61.300 -0.037 0.000 1.357 95 I CB -1.678 36.288 38.000 -0.056 0.000 1.051 95 I HN 0.291 nan 8.210 nan 0.000 0.409 96 G N 0.883 109.632 108.800 -0.085 0.000 2.459 96 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 96 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 96 G C 1.769 176.699 174.900 0.050 0.000 1.183 96 G CA 0.959 45.983 45.100 -0.127 0.000 0.776 96 G HN 0.475 nan 8.290 nan 0.000 0.552 97 G N 0.361 109.203 108.800 0.070 0.000 2.442 97 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 97 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 97 G C 2.135 176.986 174.900 -0.082 0.000 1.141 97 G CA 1.495 46.505 45.100 -0.151 0.000 0.763 97 G HN 0.440 nan 8.290 nan 0.000 0.554 98 S N 0.145 115.832 115.700 -0.021 0.000 2.368 98 S HA -0.017 4.452 4.470 -0.000 0.000 0.224 98 S C 2.230 176.834 174.600 0.006 0.000 1.029 98 S CA 0.508 58.706 58.200 -0.003 0.000 0.988 98 S CB -0.193 63.002 63.200 -0.009 0.000 0.838 98 S HN 0.144 nan 8.310 nan 0.000 0.462 99 L N 1.157 122.363 121.223 -0.029 0.000 2.012 99 L HA -0.024 4.315 4.340 -0.000 0.000 0.210 99 L C 2.207 179.094 176.870 0.029 0.000 1.073 99 L CA 1.441 56.266 54.840 -0.025 0.000 0.748 99 L CB -1.290 40.725 42.059 -0.073 0.000 0.891 99 L HN 0.269 nan 8.230 nan 0.000 0.431 100 L N -1.088 120.135 121.223 0.001 0.000 2.017 100 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 100 L C 2.812 179.670 176.870 -0.021 0.000 1.073 100 L CA 1.978 56.821 54.840 0.004 0.000 0.745 100 L CB -0.862 41.155 42.059 -0.070 0.000 0.894 100 L HN 0.364 nan 8.230 nan 0.000 0.432 101 S N -1.861 113.815 115.700 -0.040 0.000 2.382 101 S HA -0.295 4.175 4.470 -0.000 0.000 0.228 101 S C 2.170 176.771 174.600 0.002 0.000 1.027 101 S CA 1.398 59.582 58.200 -0.027 0.000 0.991 101 S CB -0.644 62.553 63.200 -0.007 0.000 0.823 101 S HN 0.575 nan 8.310 nan 0.000 0.469 102 Y N 0.946 121.194 120.300 -0.086 0.000 2.145 102 Y HA -0.057 4.493 4.550 -0.000 0.000 0.286 102 Y C 2.056 177.866 175.900 -0.148 0.000 1.145 102 Y CA 1.770 59.800 58.100 -0.116 0.000 1.148 102 Y CB -0.459 37.916 38.460 -0.141 0.000 0.981 102 Y HN 0.328 nan 8.280 nan 0.000 0.507 103 I N 0.674 121.255 120.570 0.019 0.000 2.493 103 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 103 I C 2.077 178.217 176.117 0.038 0.000 1.160 103 I CA 1.407 62.703 61.300 -0.007 0.000 1.445 103 I CB -0.428 37.614 38.000 0.071 0.000 1.086 103 I HN 0.140 nan 8.210 nan 0.000 0.433 104 K N 0.237 120.625 120.400 -0.019 0.000 2.097 104 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 104 K C 0.718 177.292 176.600 -0.043 0.000 1.049 104 K CA 0.798 57.069 56.287 -0.027 0.000 0.933 104 K CB -0.239 32.200 32.500 -0.102 0.000 0.717 104 K HN 0.350 nan 8.250 nan 0.000 0.442 108 E N 0.248 120.400 120.200 -0.081 0.000 2.118 108 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 108 E C 1.808 178.376 176.600 -0.053 0.000 0.992 108 E CA 2.024 58.389 56.400 -0.058 0.000 0.804 108 E CB -0.191 29.488 29.700 -0.035 0.000 0.741 108 E HN 0.842 nan 8.360 nan 0.000 0.458 109 I N -2.200 118.342 120.570 -0.047 0.000 2.852 109 I HA 0.003 4.173 4.170 -0.000 0.000 0.264 109 I C 1.796 177.903 176.117 -0.017 0.000 1.179 109 I CA 0.865 62.151 61.300 -0.022 0.000 1.480 109 I CB 0.309 38.306 38.000 -0.006 0.000 1.111 109 I HN -0.209 nan 8.210 nan 0.000 0.441 110 S N 1.038 116.713 115.700 -0.042 0.000 2.607 110 S HA 0.284 4.754 4.470 -0.000 0.000 0.224 110 S C 1.646 176.179 174.600 -0.111 0.000 0.969 110 S CA 0.675 58.849 58.200 -0.043 0.000 0.927 110 S CB -0.547 62.620 63.200 -0.054 0.000 0.772 110 S HN 0.942 nan 8.310 nan 0.000 0.533 111 G N 1.488 110.217 108.800 -0.118 0.000 2.136 111 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.242 111 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.242 111 G C -0.012 174.796 174.900 -0.153 0.000 0.989 111 G CA -0.366 44.673 45.100 -0.100 0.000 0.682 111 G HN 0.418 nan 8.290 nan 0.000 0.522 112 I N 0.710 121.103 120.570 -0.295 0.000 2.416 112 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 112 I C 1.372 177.396 176.117 -0.155 0.000 1.051 112 I CA 0.076 61.151 61.300 -0.374 0.000 1.375 112 I CB 1.037 38.508 38.000 -0.882 0.000 1.407 112 I HN 0.288 nan 8.210 nan 0.000 0.516 113 H N 6.246 125.216 119.070 -0.167 0.000 2.486 113 H HA 0.232 4.787 4.556 -0.000 0.000 0.287 113 H C 0.358 175.639 175.328 -0.078 0.000 1.010 113 H CA 0.917 56.919 56.048 -0.076 0.000 1.324 113 H CB 0.626 30.373 29.762 -0.026 0.000 1.446 113 H HN 0.556 nan 8.280 nan 0.000 0.537 114 K N 0.502 120.842 120.400 -0.100 0.000 2.501 114 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 114 K C -1.797 174.714 176.600 -0.147 0.000 0.934 114 K CA -0.694 55.447 56.287 -0.244 0.000 0.797 114 K CB 1.537 33.939 32.500 -0.164 0.000 1.270 114 K HN 0.121 nan 8.250 nan 0.000 0.431 115 L N 2.569 123.692 121.223 -0.168 0.000 2.334 115 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 115 L C -0.323 176.571 176.870 0.040 0.000 1.014 115 L CA -0.646 54.217 54.840 0.039 0.000 0.815 115 L CB 1.985 44.126 42.059 0.137 0.000 1.268 115 L HN 0.847 nan 8.230 nan 0.000 0.428 116 S N 3.288 119.080 115.700 0.153 0.000 2.638 116 S HA 0.928 5.398 4.470 -0.000 0.000 0.274 116 S C -0.972 173.709 174.600 0.136 0.000 1.157 116 S CA -0.761 57.544 58.200 0.176 0.000 0.826 116 S CB 2.506 65.755 63.200 0.082 0.000 1.139 116 S HN 0.745 nan 8.310 nan 0.000 0.474 117 L N -1.624 119.661 121.223 0.103 0.000 2.940 117 L HA 0.720 5.060 4.340 -0.000 0.000 0.270 117 L C -1.791 175.142 176.870 0.105 0.000 1.030 117 L CA -1.229 53.627 54.840 0.025 0.000 0.928 117 L CB 1.612 43.584 42.059 -0.144 0.000 1.506 117 L HN 0.796 nan 8.230 nan 0.000 0.405 118 R N 0.794 121.373 120.500 0.132 0.000 2.637 118 R HA 0.876 5.216 4.340 -0.000 0.000 0.291 118 R C -1.141 175.288 176.300 0.215 0.000 0.963 118 R CA -0.668 55.582 56.100 0.251 0.000 0.901 118 R CB 2.497 32.976 30.300 0.299 0.000 1.160 118 R HN 0.576 nan 8.270 nan 0.000 0.457 122 T N -1.462 113.177 114.554 0.141 0.000 3.088 122 T HA 0.064 4.414 4.350 -0.000 0.000 0.259 122 T C 0.697 175.458 174.700 0.102 0.000 1.122 122 T CA 1.102 63.269 62.100 0.112 0.000 1.095 122 T CB -0.400 68.519 68.868 0.084 0.000 0.930 122 T HN 0.231 nan 8.240 nan 0.000 0.508 123 N N 1.882 120.653 118.700 0.119 0.000 3.050 123 N HA 0.133 4.873 4.740 -0.000 0.000 0.289 123 N C 1.042 176.606 175.510 0.089 0.000 1.209 123 N CA -0.112 52.992 53.050 0.089 0.000 1.154 123 N CB 0.594 39.132 38.487 0.086 0.000 1.444 123 N HN 0.259 nan 8.380 nan 0.000 0.529 124 Q N 1.019 120.863 119.800 0.073 0.000 2.170 124 Q HA -0.169 4.170 4.340 -0.000 0.000 0.203 124 Q C 1.528 177.550 176.000 0.036 0.000 0.976 124 Q CA 1.586 57.426 55.803 0.062 0.000 0.858 124 Q CB 0.128 28.897 28.738 0.051 0.000 0.907 124 Q HN 0.771 nan 8.270 nan 0.000 0.433 125 E N -1.598 118.617 120.200 0.024 0.000 2.158 125 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 125 E C 1.762 178.368 176.600 0.010 0.000 0.982 125 E CA 0.809 57.215 56.400 0.010 0.000 0.823 125 E CB -0.238 29.457 29.700 -0.008 0.000 0.766 125 E HN 0.270 nan 8.360 nan 0.000 0.468 126 A N 1.779 124.606 122.820 0.011 0.000 1.930 126 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 126 A C 2.226 179.866 177.584 0.093 0.000 1.175 126 A CA 1.095 53.153 52.037 0.035 0.000 0.627 126 A CB -0.586 18.467 19.000 0.088 0.000 0.815 126 A HN 0.265 nan 8.150 nan 0.000 0.443 127 I N -0.585 120.000 120.570 0.026 0.000 2.179 127 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 127 I C 2.683 178.726 176.117 -0.123 0.000 1.088 127 I CA 1.821 63.045 61.300 -0.127 0.000 1.357 127 I CB -0.337 37.621 38.000 -0.070 0.000 1.051 127 I HN 0.446 nan 8.210 nan 0.000 0.409 128 R N 1.085 121.562 120.500 -0.038 0.000 2.096 128 R HA -0.274 4.066 4.340 -0.000 0.000 0.240 128 R C 2.462 178.733 176.300 -0.049 0.000 1.139 128 R CA 2.123 58.204 56.100 -0.032 0.000 0.952 128 R CB -0.749 29.548 30.300 -0.005 0.000 0.854 128 R HN 0.267 nan 8.270 nan 0.000 0.436 129 F N 0.692 120.533 119.950 -0.181 0.000 2.065 129 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 129 F C 1.688 177.345 175.800 -0.239 0.000 1.112 129 F CA 1.897 59.754 58.000 -0.238 0.000 1.212 129 F CB -0.611 38.142 39.000 -0.412 0.000 0.975 129 F HN 0.052 nan 8.300 nan 0.000 0.476 130 Y N 0.526 120.736 120.300 -0.149 0.000 2.200 130 Y HA -0.181 4.368 4.550 -0.000 0.000 0.290 130 Y C 2.511 178.334 175.900 -0.127 0.000 1.137 130 Y CA 1.612 59.498 58.100 -0.357 0.000 1.163 130 Y CB -0.619 37.475 38.460 -0.610 0.000 0.988 130 Y HN 0.162 nan 8.280 nan 0.000 0.518 131 E N 0.425 120.616 120.200 -0.015 0.000 2.058 131 E HA -0.277 4.072 4.350 -0.000 0.000 0.194 131 E C 2.121 178.710 176.600 -0.019 0.000 0.997 131 E CA 1.385 57.822 56.400 0.062 0.000 0.801 131 E CB -0.169 29.544 29.700 0.022 0.000 0.746 131 E HN 0.353 nan 8.360 nan 0.000 0.450 132 K N 0.521 120.811 120.400 -0.183 0.000 2.063 132 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 132 K C 0.970 177.270 176.600 -0.500 0.000 1.048 132 K CA 1.520 57.587 56.287 -0.366 0.000 0.928 132 K CB -0.083 32.100 32.500 -0.528 0.000 0.713 132 K HN 0.234 nan 8.250 nan 0.000 0.442 133 H N -1.620 117.326 119.070 -0.207 0.000 2.610 133 H HA 0.226 4.782 4.556 -0.000 0.000 0.302 133 H C 0.662 176.095 175.328 0.176 0.000 1.063 133 H CA 0.447 56.433 56.048 -0.104 0.000 1.159 133 H CB 0.822 30.395 29.762 -0.314 0.000 1.427 133 H HN 0.543 nan 8.280 nan 0.000 0.553 134 G N -0.258 108.719 108.800 0.294 0.000 2.175 134 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.244 134 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.244 134 G C -0.047 175.135 174.900 0.471 0.000 0.982 134 G CA -0.510 44.809 45.100 0.366 0.000 0.641 134 G HN 0.213 nan 8.290 nan 0.000 0.527 135 F N 0.877 121.038 119.950 0.351 0.000 2.471 135 F HA 0.510 5.036 4.527 -0.000 0.000 0.353 135 F C 1.100 177.132 175.800 0.387 0.000 1.113 135 F CA -0.074 58.163 58.000 0.395 0.000 1.262 135 F CB 1.334 40.579 39.000 0.408 0.000 1.146 135 F HN 0.330 nan 8.300 nan 0.000 0.578 136 V N 0.757 120.944 119.914 0.456 0.000 2.815 136 V HA 0.483 4.602 4.120 -0.000 0.000 0.314 136 V C -0.442 175.640 176.094 -0.021 0.000 1.064 136 V CA -1.208 61.245 62.300 0.255 0.000 0.952 136 V CB 1.546 33.459 31.823 0.150 0.000 1.020 136 V HN 0.757 nan 8.190 nan 0.000 0.439 137 Q N 1.240 120.815 119.800 -0.375 0.000 2.313 137 Q HA 0.242 4.582 4.340 -0.000 0.000 0.266 137 Q C 0.329 176.153 176.000 -0.293 0.000 0.989 137 Q CA 0.165 55.519 55.803 -0.748 0.000 0.890 137 Q CB 1.017 29.331 28.738 -0.705 0.000 1.200 137 Q HN 0.938 nan 8.270 nan 0.000 0.396 138 E N 1.420 121.479 120.200 -0.236 0.000 2.485 138 E HA 0.247 4.596 4.350 -0.000 0.000 0.213 138 E C -0.859 175.672 176.600 -0.115 0.000 0.923 138 E CA 0.016 56.365 56.400 -0.085 0.000 1.054 138 E CB 1.255 30.963 29.700 0.014 0.000 1.077 138 E HN 0.593 nan 8.360 nan 0.000 0.509 139 A N 0.887 123.593 122.820 -0.191 0.000 2.520 139 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 139 A C -1.726 175.706 177.584 -0.252 0.000 1.051 139 A CA -0.605 51.206 52.037 -0.377 0.000 0.690 139 A CB 1.215 19.771 19.000 -0.740 0.000 1.281 139 A HN 0.170 nan 8.150 nan 0.000 0.402 140 H N 1.891 120.728 119.070 -0.389 0.000 2.953 140 H HA 0.575 5.131 4.556 -0.000 0.000 0.290 140 H C -1.947 173.200 175.328 -0.301 0.000 1.113 140 H CA -1.590 54.356 56.048 -0.171 0.000 1.454 140 H CB -0.077 29.733 29.762 0.080 0.000 1.525 140 H HN 0.395 nan 8.280 nan 0.000 0.505 141 F N 4.311 124.330 119.950 0.115 0.000 2.421 141 F HA 0.329 4.855 4.527 -0.000 0.000 0.358 141 F C 0.861 176.590 175.800 -0.120 0.000 1.115 141 F CA -0.608 57.361 58.000 -0.051 0.000 1.160 141 F CB 0.794 39.745 39.000 -0.082 0.000 1.123 141 F HN 0.172 nan 8.300 nan 0.000 0.508 142 K N 2.850 123.221 120.400 -0.049 0.000 2.174 142 K HA 0.202 4.521 4.320 -0.000 0.000 0.275 142 K C 0.103 176.690 176.600 -0.021 0.000 1.015 142 K CA -0.648 55.580 56.287 -0.099 0.000 0.933 142 K CB 0.758 33.141 32.500 -0.195 0.000 1.025 142 K HN 0.642 nan 8.250 nan 0.000 0.463 143 E N 1.360 121.580 120.200 0.034 0.000 2.228 143 E HA -0.271 4.079 4.350 -0.000 0.000 0.213 143 E C 0.300 176.964 176.600 0.106 0.000 1.282 143 E CA 0.449 56.904 56.400 0.092 0.000 0.707 143 E CB -0.678 28.974 29.700 -0.080 0.000 1.150 143 E HN 0.600 nan 8.360 nan 0.000 0.362 144 E N -0.049 120.176 120.200 0.041 0.000 2.127 144 E HA 0.098 4.447 4.350 -0.000 0.000 0.191 144 E C -0.073 176.345 176.600 -0.305 0.000 0.964 144 E CA 0.924 57.190 56.400 -0.223 0.000 0.832 144 E CB 0.410 29.846 29.700 -0.440 0.000 0.790 144 E HN 0.322 nan 8.360 nan 0.000 0.465 145 F N 0.565 120.623 119.950 0.179 0.000 2.467 145 F HA 0.291 4.818 4.527 -0.000 0.000 0.336 145 F C -0.741 175.109 175.800 0.083 0.000 1.123 145 F CA -1.397 56.674 58.000 0.119 0.000 0.964 145 F CB 1.167 40.203 39.000 0.060 0.000 1.136 145 F HN -0.095 nan 8.300 nan 0.000 0.447 146 Y N 5.358 125.692 120.300 0.057 0.000 2.404 146 Y HA 0.600 5.150 4.550 -0.000 0.000 0.344 146 Y C -0.742 175.000 175.900 -0.264 0.000 0.995 146 Y CA -0.770 57.132 58.100 -0.329 0.000 1.201 146 Y CB 0.385 38.618 38.460 -0.378 0.000 1.151 146 Y HN 0.413 nan 8.280 nan 0.000 0.517 147 I N 6.476 126.530 120.570 -0.861 0.000 2.476 147 I HA 0.138 4.308 4.170 -0.000 0.000 0.281 147 I C -0.262 175.172 176.117 -1.138 0.000 1.040 147 I CA -1.010 59.821 61.300 -0.782 0.000 1.094 147 I CB 1.251 38.966 38.000 -0.475 0.000 1.219 147 I HN 0.743 nan 8.210 nan 0.000 0.450 148 N N 5.130 123.359 118.700 -0.785 0.000 2.688 148 N HA -0.208 4.531 4.740 -0.000 0.000 0.258 148 N C 0.869 176.068 175.510 -0.517 0.000 1.016 148 N CA 1.433 54.182 53.050 -0.501 0.000 0.747 148 N CB -0.595 37.754 38.487 -0.230 0.000 0.895 148 N HN 1.120 nan 8.380 nan 0.000 0.543 149 G N -0.947 107.368 108.800 -0.809 0.000 2.225 149 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 149 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 149 G C -0.150 174.559 174.900 -0.320 0.000 0.988 149 G CA 1.049 45.918 45.100 -0.385 0.000 0.625 149 G HN 1.355 nan 8.290 nan 0.000 0.527 150 H N -1.821 116.951 119.070 -0.497 0.000 2.679 150 H HA 0.760 5.316 4.556 -0.000 0.000 0.367 150 H C -0.913 174.229 175.328 -0.311 0.000 1.162 150 H CA -1.586 54.320 56.048 -0.237 0.000 1.181 150 H CB 0.914 30.622 29.762 -0.089 0.000 1.693 150 H HN 0.175 nan 8.280 nan 0.000 0.538 151 Y N 0.580 120.978 120.300 0.163 0.000 2.342 151 Y HA 0.498 5.047 4.550 -0.000 0.000 0.334 151 Y C -0.254 175.755 175.900 0.183 0.000 1.067 151 Y CA -0.568 57.627 58.100 0.159 0.000 1.128 151 Y CB 1.463 40.015 38.460 0.153 0.000 1.200 151 Y HN 0.704 nan 8.280 nan 0.000 0.464 152 C N 2.518 122.012 119.300 0.322 0.000 2.507 152 C HA 0.426 4.886 4.460 -0.000 0.000 0.319 152 C C -0.542 174.585 174.990 0.228 0.000 1.208 152 C CA -1.194 57.986 59.018 0.270 0.000 1.619 152 C CB 1.256 29.161 27.740 0.275 0.000 2.230 152 C HN 0.699 nan 8.230 nan 0.000 0.492 153 D N 1.298 121.797 120.400 0.166 0.000 2.313 153 D HA 0.485 5.124 4.640 -0.000 0.000 0.247 153 D C -0.540 175.806 176.300 0.076 0.000 1.094 153 D CA 0.377 54.441 54.000 0.107 0.000 0.925 153 D CB 0.854 41.723 40.800 0.115 0.000 1.188 153 D HN 0.577 nan 8.370 nan 0.000 0.430 154 D N -0.654 119.794 120.400 0.079 0.000 2.601 154 D HA 0.389 5.028 4.640 -0.000 0.000 0.230 154 D C -1.425 174.902 176.300 0.045 0.000 1.106 154 D CA -0.487 53.620 54.000 0.178 0.000 0.873 154 D CB 0.981 42.026 40.800 0.407 0.000 1.515 154 D HN 0.228 nan 8.370 nan 0.000 0.468 155 Y N 0.298 120.802 120.300 0.339 0.000 2.485 155 Y HA 0.414 4.964 4.550 -0.000 0.000 0.345 155 Y C 0.020 176.076 175.900 0.262 0.000 0.998 155 Y CA -0.991 57.231 58.100 0.205 0.000 1.059 155 Y CB 2.075 40.679 38.460 0.239 0.000 1.234 155 Y HN 0.193 nan 8.280 nan 0.000 0.461 156 Q N 1.711 121.667 119.800 0.259 0.000 2.282 156 Q HA 0.432 4.772 4.340 -0.000 0.000 0.260 156 Q C -2.024 174.013 176.000 0.061 0.000 0.964 156 Q CA -0.669 55.283 55.803 0.250 0.000 0.880 156 Q CB 1.148 30.032 28.738 0.245 0.000 1.286 156 Q HN 0.673 nan 8.270 nan 0.000 0.445 157 Y N 0.884 121.275 120.300 0.152 0.000 2.429 157 Y HA 0.743 5.292 4.550 -0.000 0.000 0.342 157 Y C -0.247 175.821 175.900 0.280 0.000 1.004 157 Y CA -0.545 57.675 58.100 0.201 0.000 1.075 157 Y CB 2.380 40.937 38.460 0.161 0.000 1.214 157 Y HN 0.701 nan 8.280 nan 0.000 0.455 158 A N 2.646 125.680 122.820 0.357 0.000 2.435 158 A HA 0.685 5.005 4.320 -0.000 0.000 0.304 158 A C -2.391 174.999 177.584 -0.323 0.000 1.064 158 A CA -0.680 51.358 52.037 0.001 0.000 0.727 158 A CB 1.075 19.954 19.000 -0.202 0.000 1.284 158 A HN 0.701 nan 8.150 nan 0.000 0.415 159 Y N 1.056 120.779 120.300 -0.961 0.000 2.361 159 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 159 Y C -1.652 173.740 175.900 -0.847 0.000 0.965 159 Y CA -1.037 56.455 58.100 -1.012 0.000 1.091 159 Y CB 1.368 38.865 38.460 -1.605 0.000 1.182 159 Y HN 0.540 nan 8.280 nan 0.000 0.450 160 F N 7.056 126.445 119.950 -0.935 0.000 2.385 160 F HA 0.354 4.881 4.527 -0.000 0.000 0.360 160 F C 0.185 175.540 175.800 -0.742 0.000 1.122 160 F CA -0.794 56.791 58.000 -0.692 0.000 1.090 160 F CB 0.291 38.978 39.000 -0.521 0.000 1.150 160 F HN 0.290 nan 8.300 nan 0.000 0.472 161 I N 0.000 120.385 120.570 -0.309 0.000 2.984 161 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 161 I CA 0.000 61.238 61.300 -0.104 0.000 1.566 161 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494