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 2v48_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 R N 1.054 121.551 120.500 -0.005 0.000 2.128 3 R HA 0.103 4.443 4.340 0.000 0.000 0.211 3 R C 1.757 178.054 176.300 -0.005 0.000 1.067 3 R CA 1.257 57.356 56.100 -0.003 0.000 1.010 3 R CB 0.025 30.325 30.300 0.000 0.000 0.922 3 R HN 0.827 nan 8.270 nan 0.000 0.457 4 R N -0.061 120.436 120.500 -0.006 0.000 2.023 4 R HA 0.148 4.488 4.340 0.000 0.000 0.217 4 R C 0.371 176.665 176.300 -0.009 0.000 1.255 4 R CA 0.102 56.198 56.100 -0.006 0.000 0.981 4 R CB -0.401 29.896 30.300 -0.006 0.000 0.853 4 R HN -0.145 nan 8.270 nan 0.000 0.463 5 R N 1.731 122.225 120.500 -0.010 0.000 2.623 5 R HA 0.049 4.389 4.340 0.000 0.000 0.271 5 R C 0.728 177.019 176.300 -0.015 0.000 1.043 5 R CA 0.327 56.420 56.100 -0.012 0.000 1.083 5 R CB 0.176 30.469 30.300 -0.011 0.000 0.974 5 R HN 0.179 nan 8.270 nan 0.000 0.436 6 R N 2.311 122.801 120.500 -0.017 0.000 2.346 6 R HA 0.080 4.420 4.340 0.000 0.000 0.208 6 R C -0.404 175.883 176.300 -0.022 0.000 1.052 6 R CA 0.631 56.719 56.100 -0.021 0.000 1.116 6 R CB -0.348 29.940 30.300 -0.021 0.000 1.003 6 R HN 0.809 nan 8.270 nan 0.000 0.482 7 A N 1.866 124.675 122.820 -0.019 0.000 1.702 7 A HA -0.225 4.095 4.320 0.000 0.000 0.229 7 A C -0.340 177.232 177.584 -0.020 0.000 1.240 7 A CA 1.014 53.040 52.037 -0.019 0.000 0.725 7 A CB -0.717 18.271 19.000 -0.020 0.000 1.188 7 A HN 0.547 nan 8.150 nan 0.000 0.251 8 E N 0.928 121.119 120.200 -0.017 0.000 2.319 8 E HA 0.393 4.743 4.350 0.000 0.000 0.268 8 E C 0.540 177.131 176.600 -0.015 0.000 1.050 8 E CA -0.852 55.538 56.400 -0.016 0.000 0.878 8 E CB 1.104 30.797 29.700 -0.013 0.000 1.066 8 E HN 0.542 nan 8.360 nan 0.000 0.406 9 V N 2.648 122.552 119.914 -0.016 0.000 2.780 9 V HA -0.175 3.945 4.120 0.000 0.000 0.301 9 V C 0.788 176.875 176.094 -0.012 0.000 1.168 9 V CA 0.993 63.284 62.300 -0.015 0.000 1.305 9 V CB -0.275 31.540 31.823 -0.013 0.000 0.858 9 V HN 0.608 nan 8.190 nan 0.000 0.502 10 R N 3.819 124.311 120.500 -0.013 0.000 2.198 10 R HA 0.324 4.664 4.340 0.000 0.000 0.339 10 R C 0.038 176.333 176.300 -0.008 0.000 1.020 10 R CA -0.668 55.426 56.100 -0.011 0.000 0.864 10 R CB 0.828 31.120 30.300 -0.013 0.000 1.105 10 R HN 0.808 nan 8.270 nan 0.000 0.463 11 Q N 3.392 123.189 119.800 -0.004 0.000 2.584 11 Q HA 0.279 4.619 4.340 0.000 0.000 0.218 11 Q C -0.871 175.129 176.000 0.001 0.000 1.079 11 Q CA 0.266 56.069 55.803 0.000 0.000 1.008 11 Q CB 0.733 29.473 28.738 0.003 0.000 1.267 11 Q HN 0.644 nan 8.270 nan 0.000 0.586 12 L N 0.347 121.573 121.223 0.007 0.000 2.257 12 L HA 0.486 4.826 4.340 0.000 0.000 0.257 12 L C -0.660 176.219 176.870 0.015 0.000 1.033 12 L CA -1.042 53.803 54.840 0.008 0.000 0.835 12 L CB 1.996 44.061 42.059 0.010 0.000 1.398 12 L HN 0.571 nan 8.230 nan 0.000 0.429 13 Q N 1.587 121.398 119.800 0.018 0.000 2.400 13 Q HA 0.355 4.695 4.340 0.000 0.000 0.255 13 Q C -2.353 173.670 176.000 0.039 0.000 1.008 13 Q CA -1.679 54.139 55.803 0.025 0.000 0.841 13 Q CB 1.357 30.108 28.738 0.021 0.000 1.220 13 Q HN 0.208 nan 8.270 nan 0.000 0.474 14 P HA -0.204 nan 4.420 nan 0.000 0.270 14 P C -0.642 176.712 177.300 0.090 0.000 1.181 14 P CA 0.357 63.498 63.100 0.068 0.000 0.767 14 P CB 0.455 32.195 31.700 0.068 0.000 0.799 15 D N 1.048 121.523 120.400 0.125 0.000 2.443 15 D HA -0.068 4.572 4.640 0.000 0.000 0.234 15 D C 1.142 177.557 176.300 0.193 0.000 1.172 15 D CA 0.396 54.508 54.000 0.187 0.000 0.878 15 D CB 0.493 41.454 40.800 0.268 0.000 1.204 15 D HN 0.188 nan 8.370 nan 0.000 0.453 16 L N 2.642 123.989 121.223 0.208 0.000 1.988 16 L HA -0.143 4.197 4.340 0.000 0.000 0.207 16 L C 2.195 179.168 176.870 0.172 0.000 1.071 16 L CA 0.824 55.752 54.840 0.147 0.000 0.744 16 L CB -0.640 41.474 42.059 0.092 0.000 0.893 16 L HN 0.355 nan 8.230 nan 0.000 0.433 17 V N -1.511 118.570 119.914 0.279 0.000 2.278 17 V HA -0.229 3.891 4.120 0.000 0.000 0.231 17 V C 2.034 178.240 176.094 0.187 0.000 1.048 17 V CA 1.135 63.561 62.300 0.210 0.000 1.015 17 V CB -1.021 30.960 31.823 0.263 0.000 0.652 17 V HN 0.197 nan 8.190 nan 0.000 0.466 18 Y N 1.985 122.401 120.300 0.193 0.000 2.639 18 Y HA 0.141 4.691 4.550 0.000 0.000 0.289 18 Y C 1.854 177.824 175.900 0.116 0.000 1.155 18 Y CA 0.576 58.758 58.100 0.137 0.000 1.379 18 Y CB -1.489 37.057 38.460 0.144 0.000 0.967 18 Y HN 0.499 nan 8.280 nan 0.000 0.569 19 G N 1.521 110.480 108.800 0.265 0.000 2.325 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.274 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.274 19 G C -0.637 174.357 174.900 0.156 0.000 0.921 19 G CA 0.669 45.873 45.100 0.172 0.000 1.340 19 G HN 0.453 nan 8.290 nan 0.000 0.447 20 D N -0.219 120.276 120.400 0.159 0.000 2.836 20 D HA 0.244 4.884 4.640 0.000 0.000 0.215 20 D C 1.436 177.797 176.300 0.102 0.000 1.255 20 D CA 0.045 54.119 54.000 0.123 0.000 0.822 20 D CB 1.507 42.389 40.800 0.137 0.000 1.656 20 D HN 0.543 nan 8.370 nan 0.000 0.511 21 V N 2.634 122.594 119.914 0.076 0.000 2.231 21 V HA -0.216 3.904 4.120 0.000 0.000 0.248 21 V C 2.533 178.668 176.094 0.067 0.000 1.054 21 V CA 1.762 64.097 62.300 0.059 0.000 1.015 21 V CB -1.182 30.667 31.823 0.043 0.000 0.638 21 V HN 0.614 nan 8.190 nan 0.000 0.444 22 L N 1.043 122.316 121.223 0.084 0.000 2.034 22 L HA -0.178 4.162 4.340 0.000 0.000 0.217 22 L C 2.376 179.375 176.870 0.216 0.000 1.077 22 L CA 2.493 57.409 54.840 0.126 0.000 0.769 22 L CB -1.128 40.988 42.059 0.095 0.000 0.890 22 L HN 0.255 nan 8.230 nan 0.000 0.435 23 V N 0.156 120.183 119.914 0.188 0.000 2.220 23 V HA -0.442 3.678 4.120 0.000 0.000 0.250 23 V C 2.706 178.660 176.094 -0.234 0.000 1.053 23 V CA 3.250 65.535 62.300 -0.026 0.000 1.019 23 V CB -2.114 29.669 31.823 -0.065 0.000 0.646 23 V HN 0.793 nan 8.190 nan 0.000 0.455 24 T N -0.264 114.222 114.554 -0.113 0.000 2.653 24 T HA -0.324 4.026 4.350 0.000 0.000 0.268 24 T C 1.915 176.562 174.700 -0.087 0.000 1.035 24 T CA 2.443 64.482 62.100 -0.103 0.000 1.154 24 T CB -0.964 67.894 68.868 -0.016 0.000 0.862 24 T HN 0.735 nan 8.240 nan 0.000 0.441 25 A N 1.609 124.425 122.820 -0.006 0.000 1.909 25 A HA -0.154 4.166 4.320 0.000 0.000 0.221 25 A C 2.097 179.687 177.584 0.009 0.000 1.223 25 A CA 2.370 54.421 52.037 0.023 0.000 0.658 25 A CB -1.491 17.559 19.000 0.083 0.000 0.831 25 A HN 0.613 nan 8.150 nan 0.000 0.462 26 F N 0.208 120.092 119.950 -0.111 0.000 2.075 26 F HA -0.159 4.368 4.527 0.000 0.000 0.297 26 F C 1.917 177.541 175.800 -0.294 0.000 1.113 26 F CA 1.874 59.766 58.000 -0.180 0.000 1.218 26 F CB -0.450 38.320 39.000 -0.383 0.000 0.984 26 F HN 0.166 nan 8.300 nan 0.000 0.472 27 I N 1.457 121.776 120.570 -0.418 0.000 2.185 27 I HA -0.410 3.760 4.170 0.000 0.000 0.246 27 I C 2.201 178.141 176.117 -0.296 0.000 1.088 27 I CA 1.587 62.656 61.300 -0.385 0.000 1.347 27 I CB -1.139 36.718 38.000 -0.238 0.000 1.041 27 I HN 0.267 nan 8.210 nan 0.000 0.415 28 N N 0.625 119.195 118.700 -0.217 0.000 2.084 28 N HA -0.174 4.566 4.740 0.000 0.000 0.190 28 N C 1.722 177.113 175.510 -0.198 0.000 1.030 28 N CA 1.095 54.051 53.050 -0.156 0.000 0.849 28 N CB -0.323 38.103 38.487 -0.101 0.000 1.012 28 N HN 0.334 nan 8.380 nan 0.000 0.423 29 K N 0.987 121.228 120.400 -0.265 0.000 2.360 29 K HA -0.046 4.274 4.320 0.000 0.000 0.201 29 K C 1.835 178.247 176.600 -0.313 0.000 1.046 29 K CA 0.489 56.614 56.287 -0.271 0.000 0.940 29 K CB -0.164 32.157 32.500 -0.299 0.000 0.748 29 K HN 0.298 nan 8.250 nan 0.000 0.465 30 I N 0.273 120.610 120.570 -0.388 0.000 2.385 30 I HA -0.013 4.157 4.170 0.000 0.000 0.244 30 I C 1.497 177.519 176.117 -0.158 0.000 1.089 30 I CA 0.076 61.200 61.300 -0.294 0.000 1.410 30 I CB -0.928 36.881 38.000 -0.317 0.000 1.117 30 I HN 0.160 nan 8.210 nan 0.000 0.429 31 M N 3.207 122.726 119.600 -0.136 0.000 3.099 31 M HA -0.184 4.296 4.480 0.000 0.000 0.409 31 M C 0.440 176.700 176.300 -0.066 0.000 1.772 31 M CA 0.555 55.806 55.300 -0.082 0.000 1.339 31 M CB -0.423 32.132 32.600 -0.074 0.000 1.944 31 M HN 0.105 nan 8.290 nan 0.000 0.484 32 R N 4.693 125.162 120.500 -0.053 0.000 2.234 32 R HA 0.066 4.406 4.340 0.000 0.000 0.324 32 R C -0.155 176.126 176.300 -0.031 0.000 1.054 32 R CA 0.111 56.186 56.100 -0.041 0.000 0.912 32 R CB 0.466 30.746 30.300 -0.034 0.000 1.030 32 R HN 0.785 nan 8.270 nan 0.000 0.455 33 D N 3.164 123.547 120.400 -0.029 0.000 3.091 33 D HA -0.155 4.485 4.640 0.000 0.000 0.216 33 D C 0.626 176.913 176.300 -0.023 0.000 1.129 33 D CA 1.293 55.279 54.000 -0.023 0.000 0.913 33 D CB -1.205 39.584 40.800 -0.018 0.000 1.101 33 D HN 1.011 nan 8.370 nan 0.000 0.426 34 G N 0.395 109.179 108.800 -0.028 0.000 2.184 34 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 34 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 34 G C 0.314 175.200 174.900 -0.023 0.000 0.975 34 G CA 0.662 45.747 45.100 -0.026 0.000 0.642 34 G HN 0.422 nan 8.290 nan 0.000 0.536 35 K N 0.720 121.107 120.400 -0.022 0.000 2.111 35 K HA 0.220 4.540 4.320 0.000 0.000 0.249 35 K C 1.531 178.121 176.600 -0.017 0.000 1.157 35 K CA 0.153 56.430 56.287 -0.017 0.000 1.048 35 K CB 0.471 32.962 32.500 -0.014 0.000 1.498 35 K HN 0.407 nan 8.250 nan 0.000 0.344 36 K N 1.996 122.386 120.400 -0.016 0.000 2.155 36 K HA -0.099 4.221 4.320 0.000 0.000 0.203 36 K C 1.055 177.653 176.600 -0.002 0.000 1.052 36 K CA 0.970 57.250 56.287 -0.012 0.000 0.948 36 K CB 0.238 32.730 32.500 -0.013 0.000 0.728 36 K HN 0.373 nan 8.250 nan 0.000 0.448 37 N N 1.103 119.799 118.700 -0.006 0.000 2.192 37 N HA -0.196 4.544 4.740 0.000 0.000 0.188 37 N C 1.539 177.048 175.510 -0.001 0.000 1.013 37 N CA 1.044 54.089 53.050 -0.008 0.000 0.863 37 N CB -0.070 38.411 38.487 -0.010 0.000 0.990 37 N HN 0.220 nan 8.380 nan 0.000 0.430 38 L N -0.024 121.201 121.223 0.004 0.000 2.590 38 L HA 0.349 4.689 4.340 0.000 0.000 0.227 38 L C 1.558 178.445 176.870 0.028 0.000 1.099 38 L CA 0.090 54.938 54.840 0.013 0.000 0.872 38 L CB -0.233 41.829 42.059 0.005 0.000 1.088 38 L HN -0.015 nan 8.230 nan 0.000 0.479 39 A N 0.343 123.176 122.820 0.023 0.000 2.532 39 A HA 0.081 4.401 4.320 0.000 0.000 0.180 39 A C 2.319 179.971 177.584 0.113 0.000 1.274 39 A CA 1.444 53.499 52.037 0.030 0.000 0.785 39 A CB -1.475 17.523 19.000 -0.003 0.000 0.945 39 A HN 0.430 nan 8.150 nan 0.000 0.536 40 A N -0.890 122.026 122.820 0.160 0.000 2.023 40 A HA -0.320 4.000 4.320 0.000 0.000 0.223 40 A C 2.205 180.047 177.584 0.430 0.000 1.180 40 A CA 2.534 54.817 52.037 0.409 0.000 0.659 40 A CB -0.795 18.451 19.000 0.410 0.000 0.817 40 A HN 0.656 nan 8.150 nan 0.000 0.466 41 R N -0.528 120.074 120.500 0.170 0.000 2.112 41 R HA -0.194 4.146 4.340 0.000 0.000 0.242 41 R C 2.005 178.407 176.300 0.169 0.000 1.137 41 R CA 2.297 58.457 56.100 0.100 0.000 0.944 41 R CB -0.418 29.906 30.300 0.041 0.000 0.857 41 R HN 0.625 nan 8.270 nan 0.000 0.435 42 I N -0.032 120.633 120.570 0.159 0.000 2.252 42 I HA -0.253 3.917 4.170 0.000 0.000 0.245 42 I C 2.217 178.449 176.117 0.192 0.000 1.102 42 I CA 0.768 62.151 61.300 0.139 0.000 1.385 42 I CB -0.369 37.693 38.000 0.102 0.000 1.064 42 I HN 0.206 nan 8.210 nan 0.000 0.414 43 F N 1.630 121.664 119.950 0.140 0.000 2.115 43 F HA -0.315 4.212 4.527 0.000 0.000 0.300 43 F C 2.132 177.958 175.800 0.042 0.000 1.092 43 F CA 1.783 59.844 58.000 0.103 0.000 1.245 43 F CB -0.706 38.352 39.000 0.097 0.000 0.995 43 F HN 0.032 nan 8.300 nan 0.000 0.481 44 Y N 0.488 120.650 120.300 -0.230 0.000 2.286 44 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 44 Y C 2.322 178.131 175.900 -0.151 0.000 1.124 44 Y CA 1.252 59.181 58.100 -0.284 0.000 1.178 44 Y CB -0.986 37.434 38.460 -0.067 0.000 1.010 44 Y HN 0.017 nan 8.280 nan 0.000 0.536 45 D N -0.175 120.282 120.400 0.095 0.000 2.228 45 D HA -0.178 4.462 4.640 0.000 0.000 0.203 45 D C 2.066 178.366 176.300 0.001 0.000 0.988 45 D CA 1.308 55.337 54.000 0.049 0.000 0.864 45 D CB -0.210 40.622 40.800 0.053 0.000 0.928 45 D HN 0.379 nan 8.370 nan 0.000 0.469 46 A N -0.030 122.763 122.820 -0.045 0.000 1.850 46 A HA -0.081 4.239 4.320 0.000 0.000 0.212 46 A C 2.492 180.002 177.584 -0.123 0.000 1.208 46 A CA 0.849 52.848 52.037 -0.063 0.000 0.609 46 A CB -0.853 18.122 19.000 -0.042 0.000 0.860 46 A HN 0.337 nan 8.150 nan 0.000 0.448 47 C N -0.158 118.961 119.300 -0.302 0.000 2.385 47 C HA -0.176 4.284 4.460 0.000 0.000 0.275 47 C C 2.678 177.604 174.990 -0.106 0.000 1.207 47 C CA 1.621 60.459 59.018 -0.299 0.000 1.760 47 C CB -1.170 26.244 27.740 -0.543 0.000 2.051 47 C HN 0.698 nan 8.230 nan 0.000 0.467 48 K N 0.397 120.761 120.400 -0.059 0.000 2.032 48 K HA -0.105 4.215 4.320 0.000 0.000 0.209 48 K C 1.061 177.661 176.600 0.001 0.000 1.048 48 K CA 1.227 57.513 56.287 -0.002 0.000 0.927 48 K CB -0.129 32.386 32.500 0.024 0.000 0.712 48 K HN 0.346 nan 8.250 nan 0.000 0.441 49 I N 2.305 122.876 120.570 0.002 0.000 3.702 49 I HA -0.066 4.105 4.170 0.000 0.000 0.305 49 I C 0.541 176.674 176.117 0.026 0.000 1.346 49 I CA 0.560 61.873 61.300 0.022 0.000 1.258 49 I CB -0.498 37.525 38.000 0.038 0.000 1.121 49 I HN 0.182 nan 8.210 nan 0.000 0.437 50 I N 0.179 120.754 120.570 0.009 0.000 4.018 50 I HA 0.056 4.226 4.170 0.000 0.000 0.337 50 I C 1.785 177.907 176.117 0.009 0.000 1.327 50 I CA 0.471 61.777 61.300 0.010 0.000 1.100 50 I CB -0.082 37.917 38.000 -0.002 0.000 1.025 50 I HN 0.252 nan 8.210 nan 0.000 0.396 51 Q N 0.372 120.178 119.800 0.010 0.000 2.387 51 Q HA 0.111 4.451 4.340 0.000 0.000 0.208 51 Q C 1.558 177.563 176.000 0.009 0.000 0.935 51 Q CA 0.620 56.428 55.803 0.008 0.000 0.891 51 Q CB 0.290 29.032 28.738 0.008 0.000 1.007 51 Q HN 0.305 nan 8.270 nan 0.000 0.548 52 E N 0.893 121.101 120.200 0.013 0.000 2.418 52 E HA -0.040 4.310 4.350 0.000 0.000 0.197 52 E C 0.988 177.597 176.600 0.015 0.000 1.026 52 E CA 0.594 57.003 56.400 0.015 0.000 0.862 52 E CB 0.399 30.111 29.700 0.020 0.000 0.799 52 E HN 0.178 nan 8.360 nan 0.000 0.518 53 K N -0.492 119.917 120.400 0.015 0.000 2.438 53 K HA 0.107 4.427 4.320 0.000 0.000 0.206 53 K C 0.423 177.020 176.600 -0.005 0.000 1.081 53 K CA 0.116 56.406 56.287 0.006 0.000 1.053 53 K CB 1.710 34.220 32.500 0.017 0.000 0.908 53 K HN -0.031 nan 8.250 nan 0.000 0.556 54 T N -2.431 112.123 114.554 0.000 0.000 3.033 54 T HA 0.246 4.596 4.350 0.000 0.000 0.362 54 T C 0.130 174.830 174.700 0.001 0.000 1.723 54 T CA -0.172 61.926 62.100 -0.003 0.000 1.110 54 T CB 1.163 70.028 68.868 -0.005 0.000 1.515 54 T HN 0.074 nan 8.240 nan 0.000 0.484 55 G N 1.831 110.630 108.800 -0.000 0.000 2.776 55 G HA2 0.123 4.083 3.960 0.000 0.000 0.209 55 G HA3 0.123 4.083 3.960 0.000 0.000 0.209 55 G C 0.459 175.361 174.900 0.004 0.000 1.145 55 G CA 0.260 45.361 45.100 0.002 0.000 0.791 55 G HN 0.642 nan 8.290 nan 0.000 0.530 56 Q N 0.973 120.776 119.800 0.004 0.000 2.340 56 Q HA 0.320 4.660 4.340 0.000 0.000 0.249 56 Q C -0.461 175.547 176.000 0.013 0.000 0.957 56 Q CA -0.068 55.739 55.803 0.008 0.000 0.882 56 Q CB 1.281 30.023 28.738 0.006 0.000 1.235 56 Q HN 0.529 nan 8.270 nan 0.000 0.439 57 E N 1.747 121.960 120.200 0.021 0.000 2.151 57 E HA 0.275 4.625 4.350 0.000 0.000 0.275 57 E C -2.270 174.361 176.600 0.051 0.000 0.936 57 E CA -2.273 54.147 56.400 0.034 0.000 0.777 57 E CB 0.697 30.420 29.700 0.037 0.000 1.108 57 E HN 0.200 nan 8.360 nan 0.000 0.401 58 P HA -0.130 nan 4.420 nan 0.000 0.278 58 P C 0.216 177.571 177.300 0.091 0.000 1.366 58 P CA 0.287 63.400 63.100 0.022 0.000 0.750 58 P CB 0.149 31.795 31.700 -0.089 0.000 1.271 59 L N -0.776 120.544 121.223 0.161 0.000 2.307 59 L HA 0.182 4.522 4.340 0.000 0.000 0.211 59 L C 1.720 178.664 176.870 0.123 0.000 1.099 59 L CA 1.814 56.789 54.840 0.225 0.000 0.816 59 L CB -0.184 42.003 42.059 0.212 0.000 0.952 59 L HN -0.275 nan 8.230 nan 0.000 0.455 60 K N -2.201 118.242 120.400 0.072 0.000 2.501 60 K HA 0.306 4.626 4.320 0.000 0.000 0.204 60 K C 1.101 177.705 176.600 0.007 0.000 1.067 60 K CA 0.279 56.582 56.287 0.027 0.000 1.060 60 K CB 0.487 32.999 32.500 0.019 0.000 0.873 60 K HN 0.036 nan 8.250 nan 0.000 0.540 61 V N 0.121 120.053 119.914 0.030 0.000 2.500 61 V HA -0.008 4.112 4.120 0.000 0.000 0.243 61 V C 1.428 177.538 176.094 0.027 0.000 1.039 61 V CA 1.002 63.315 62.300 0.021 0.000 1.053 61 V CB -0.363 31.475 31.823 0.026 0.000 0.695 61 V HN 0.280 nan 8.190 nan 0.000 0.463 62 F N 0.951 120.838 119.950 -0.105 0.000 2.773 62 F HA 0.255 4.782 4.527 0.000 0.000 0.304 62 F C 1.719 177.445 175.800 -0.124 0.000 1.129 62 F CA 0.587 58.490 58.000 -0.162 0.000 1.378 62 F CB -0.023 38.874 39.000 -0.172 0.000 1.095 62 F HN 0.006 nan 8.300 nan 0.000 0.565 63 K N -0.072 120.201 120.400 -0.212 0.000 2.424 63 K HA 0.098 4.418 4.320 0.000 0.000 0.198 63 K C 1.907 178.405 176.600 -0.171 0.000 1.190 63 K CA 0.765 56.909 56.287 -0.239 0.000 0.935 63 K CB -0.073 32.368 32.500 -0.098 0.000 1.087 63 K HN 0.316 nan 8.250 nan 0.000 0.524 64 Q N 0.201 119.936 119.800 -0.108 0.000 1.984 64 Q HA 0.153 4.493 4.340 0.000 0.000 0.196 64 Q C 1.716 177.665 176.000 -0.084 0.000 0.975 64 Q CA 1.848 57.606 55.803 -0.075 0.000 0.827 64 Q CB -0.462 28.252 28.738 -0.041 0.000 0.894 64 Q HN 0.226 nan 8.270 nan 0.000 0.438 65 A N 0.163 122.936 122.820 -0.078 0.000 2.204 65 A HA -0.163 4.157 4.320 0.000 0.000 0.220 65 A C 1.956 179.492 177.584 -0.081 0.000 1.165 65 A CA 1.504 53.504 52.037 -0.060 0.000 0.671 65 A CB -0.841 18.138 19.000 -0.035 0.000 0.792 65 A HN 0.307 nan 8.150 nan 0.000 0.473 66 V N -0.235 119.591 119.914 -0.147 0.000 2.238 66 V HA -0.183 3.937 4.120 0.000 0.000 0.235 66 V C 2.101 178.154 176.094 -0.067 0.000 1.037 66 V CA 2.035 64.245 62.300 -0.149 0.000 0.991 66 V CB -0.899 30.777 31.823 -0.244 0.000 0.638 66 V HN 0.549 nan 8.190 nan 0.000 0.457 67 E N 0.795 120.955 120.200 -0.067 0.000 2.510 67 E HA -0.107 4.243 4.350 0.000 0.000 0.202 67 E C 1.523 178.110 176.600 -0.021 0.000 1.072 67 E CA 0.345 56.724 56.400 -0.034 0.000 0.883 67 E CB -0.464 29.215 29.700 -0.036 0.000 0.818 67 E HN 0.408 nan 8.360 nan 0.000 0.548 68 N N -0.325 118.359 118.700 -0.026 0.000 2.280 68 N HA 0.024 4.764 4.740 0.000 0.000 0.192 68 N C -0.190 175.312 175.510 -0.012 0.000 1.109 68 N CA 0.291 53.328 53.050 -0.021 0.000 0.855 68 N CB 1.065 39.538 38.487 -0.025 0.000 0.974 68 N HN 0.003 nan 8.380 nan 0.000 0.482 69 V N 0.202 120.120 119.914 0.006 0.000 3.070 69 V HA 0.215 4.335 4.120 0.000 0.000 0.355 69 V C -0.058 176.097 176.094 0.102 0.000 1.400 69 V CA -0.307 62.014 62.300 0.036 0.000 1.170 69 V CB 0.497 32.360 31.823 0.066 0.000 1.169 69 V HN -0.080 nan 8.190 nan 0.000 0.554 70 K N 4.008 124.452 120.400 0.073 0.000 2.266 70 K HA 0.335 4.655 4.320 0.000 0.000 0.274 70 K C -2.550 174.117 176.600 0.111 0.000 1.090 70 K CA -1.729 54.620 56.287 0.104 0.000 0.925 70 K CB 1.429 33.959 32.500 0.051 0.000 1.225 70 K HN 0.182 nan 8.250 nan 0.000 0.458 71 P HA 0.009 nan 4.420 nan 0.000 0.264 71 P C 0.094 177.466 177.300 0.119 0.000 1.229 71 P CA -0.085 63.113 63.100 0.162 0.000 0.780 71 P CB 1.336 33.239 31.700 0.338 0.000 0.808 72 R N 4.838 125.381 120.500 0.071 0.000 2.082 72 R HA -0.004 4.336 4.340 0.000 0.000 0.234 72 R C 0.772 177.109 176.300 0.062 0.000 1.136 72 R CA 1.844 57.977 56.100 0.055 0.000 0.935 72 R CB -0.364 29.958 30.300 0.036 0.000 0.842 72 R HN 0.504 nan 8.270 nan 0.000 0.430 73 M N -0.301 119.340 119.600 0.068 0.000 2.446 73 M HA 0.312 4.792 4.480 0.000 0.000 0.294 73 M C -1.084 175.271 176.300 0.092 0.000 1.158 73 M CA -0.649 54.695 55.300 0.073 0.000 0.899 73 M CB 2.877 35.514 32.600 0.062 0.000 1.687 73 M HN 0.063 nan 8.290 nan 0.000 0.455 74 E N 1.444 121.704 120.200 0.099 0.000 2.263 74 E HA 0.624 4.974 4.350 0.000 0.000 0.264 74 E C -1.105 175.559 176.600 0.107 0.000 0.923 74 E CA -0.933 55.535 56.400 0.114 0.000 0.802 74 E CB 2.117 31.894 29.700 0.127 0.000 1.228 74 E HN 0.579 nan 8.360 nan 0.000 0.417 75 V N 1.561 121.539 119.914 0.106 0.000 2.258 75 V HA 0.483 4.603 4.120 0.000 0.000 0.258 75 V C -0.071 176.092 176.094 0.114 0.000 1.121 75 V CA -0.690 61.672 62.300 0.105 0.000 0.942 75 V CB -0.040 31.831 31.823 0.078 0.000 1.170 75 V HN 0.530 nan 8.190 nan 0.000 0.487 76 R N 2.879 123.471 120.500 0.154 0.000 2.298 76 R HA 0.388 4.728 4.340 0.000 0.000 0.310 76 R C 0.841 177.256 176.300 0.191 0.000 1.068 76 R CA -0.026 56.186 56.100 0.187 0.000 0.957 76 R CB 1.372 31.819 30.300 0.245 0.000 1.003 76 R HN 0.823 nan 8.270 nan 0.000 0.454 77 S N 1.581 117.351 115.700 0.117 0.000 2.589 77 S HA 0.043 4.513 4.470 0.000 0.000 0.256 77 S C 0.147 174.708 174.600 -0.064 0.000 1.383 77 S CA 0.292 58.509 58.200 0.028 0.000 0.983 77 S CB 0.515 63.715 63.200 0.000 0.000 0.908 77 S HN 0.603 nan 8.310 nan 0.000 0.572 78 R N 0.658 121.042 120.500 -0.194 0.000 2.690 78 R HA 0.496 4.837 4.340 0.000 0.000 0.269 78 R C -2.044 174.028 176.300 -0.381 0.000 1.037 78 R CA -0.624 55.212 56.100 -0.441 0.000 0.877 78 R CB 0.853 30.876 30.300 -0.462 0.000 1.255 78 R HN 0.547 nan 8.270 nan 0.000 0.467 79 R N 3.078 123.304 120.500 -0.457 0.000 2.473 79 R HA 0.370 4.710 4.340 0.000 0.000 0.303 79 R C -0.444 175.630 176.300 -0.376 0.000 1.002 79 R CA -0.443 55.438 56.100 -0.365 0.000 0.884 79 R CB 1.947 32.083 30.300 -0.273 0.000 1.173 79 R HN 0.584 nan 8.270 nan 0.000 0.464 80 V N 0.564 120.238 119.914 -0.400 0.000 3.085 80 V HA 0.346 4.466 4.120 0.000 0.000 0.245 80 V C 0.808 176.752 176.094 -0.251 0.000 1.114 80 V CA 0.632 62.719 62.300 -0.356 0.000 1.108 80 V CB 0.450 32.018 31.823 -0.425 0.000 0.798 80 V HN 0.905 nan 8.190 nan 0.000 0.471 81 G N -1.058 107.595 108.800 -0.246 0.000 2.414 81 G HA2 0.493 4.453 3.960 0.000 0.000 0.213 81 G HA3 0.493 4.453 3.960 0.000 0.000 0.213 81 G C 0.486 175.290 174.900 -0.160 0.000 1.444 81 G CA -0.334 44.664 45.100 -0.169 0.000 1.076 81 G HN 1.041 nan 8.290 nan 0.000 0.638 82 G N 0.044 108.763 108.800 -0.134 0.000 2.322 82 G HA2 0.173 4.133 3.960 0.000 0.000 0.264 82 G HA3 0.173 4.133 3.960 0.000 0.000 0.264 82 G C 0.867 175.687 174.900 -0.133 0.000 0.992 82 G CA 1.689 46.724 45.100 -0.108 0.000 0.624 82 G HN 2.530 nan 8.290 nan 0.000 0.543 83 A N -0.184 122.503 122.820 -0.222 0.000 2.343 83 A HA 0.709 5.029 4.320 0.000 0.000 0.308 83 A C -0.380 176.932 177.584 -0.453 0.000 1.092 83 A CA -0.430 51.421 52.037 -0.310 0.000 0.751 83 A CB 0.837 19.603 19.000 -0.391 0.000 1.203 83 A HN 0.409 nan 8.150 nan 0.000 0.452 84 N N 1.841 120.357 118.700 -0.306 0.000 2.424 84 N HA 0.423 5.163 4.740 0.000 0.000 0.271 84 N C -1.574 173.857 175.510 -0.131 0.000 0.985 84 N CA -0.200 52.700 53.050 -0.250 0.000 0.921 84 N CB 1.296 39.702 38.487 -0.135 0.000 1.149 84 N HN 0.696 nan 8.380 nan 0.000 0.492 85 Y N 0.797 120.983 120.300 -0.191 0.000 2.360 85 Y HA 0.157 4.707 4.550 0.000 0.000 0.337 85 Y C 0.691 176.439 175.900 -0.253 0.000 1.039 85 Y CA -1.066 56.853 58.100 -0.301 0.000 1.109 85 Y CB 1.609 39.947 38.460 -0.204 0.000 1.201 85 Y HN 0.325 nan 8.280 nan 0.000 0.458 86 Q N 2.707 122.424 119.800 -0.138 0.000 2.938 86 Q HA 0.142 4.482 4.340 0.000 0.000 0.343 86 Q C -0.282 175.707 176.000 -0.020 0.000 1.185 86 Q CA -0.375 55.389 55.803 -0.065 0.000 0.939 86 Q CB -0.156 28.542 28.738 -0.066 0.000 1.480 86 Q HN 0.415 nan 8.270 nan 0.000 0.442 87 V N 3.512 123.452 119.914 0.043 0.000 2.752 87 V HA -0.026 4.094 4.120 0.000 0.000 0.306 87 V C -1.617 174.570 176.094 0.156 0.000 1.099 87 V CA -0.234 62.150 62.300 0.140 0.000 1.240 87 V CB -0.145 31.805 31.823 0.211 0.000 0.887 87 V HN 0.430 nan 8.190 nan 0.000 0.499 88 P HA 0.765 nan 4.420 nan 0.000 0.292 88 P C -0.984 176.399 177.300 0.138 0.000 1.308 88 P CA -0.905 62.276 63.100 0.135 0.000 0.933 88 P CB 2.412 34.179 31.700 0.112 0.000 1.217 89 M N -2.330 117.338 119.600 0.113 0.000 3.230 89 M HA 0.326 4.806 4.480 0.000 0.000 0.268 89 M C -1.547 174.793 176.300 0.067 0.000 0.916 89 M CA -0.862 54.494 55.300 0.093 0.000 0.808 89 M CB 0.900 33.564 32.600 0.106 0.000 1.584 89 M HN 0.048 nan 8.290 nan 0.000 0.568 90 E N 1.199 121.428 120.200 0.049 0.000 2.568 90 E HA 0.273 4.623 4.350 0.000 0.000 0.262 90 E C -1.064 175.551 176.600 0.025 0.000 0.961 90 E CA 0.157 56.578 56.400 0.034 0.000 0.945 90 E CB 0.933 30.646 29.700 0.021 0.000 0.924 90 E HN 0.360 nan 8.360 nan 0.000 0.467 91 V N 2.865 122.796 119.914 0.029 0.000 2.513 91 V HA 0.106 4.226 4.120 0.000 0.000 0.299 91 V C 0.301 176.400 176.094 0.009 0.000 1.035 91 V CA -0.561 61.752 62.300 0.022 0.000 0.889 91 V CB 1.859 33.710 31.823 0.047 0.000 0.988 91 V HN 0.656 nan 8.190 nan 0.000 0.440 92 S N 6.380 122.074 115.700 -0.009 0.000 2.562 92 S HA 0.194 4.664 4.470 0.000 0.000 0.281 92 S C -0.787 173.807 174.600 -0.009 0.000 1.333 92 S CA -0.865 57.326 58.200 -0.015 0.000 1.052 92 S CB 1.008 64.190 63.200 -0.030 0.000 0.884 92 S HN 0.690 nan 8.310 nan 0.000 0.506 93 P HA -0.228 nan 4.420 nan 0.000 0.216 93 P C 1.070 178.363 177.300 -0.012 0.000 1.157 93 P CA 1.466 64.562 63.100 -0.005 0.000 0.880 93 P CB -0.017 31.679 31.700 -0.007 0.000 0.791 94 R N -0.063 120.426 120.500 -0.018 0.000 2.136 94 R HA -0.189 4.151 4.340 0.000 0.000 0.242 94 R C 2.786 179.067 176.300 -0.032 0.000 1.131 94 R CA 1.964 58.049 56.100 -0.025 0.000 0.937 94 R CB -1.035 29.247 30.300 -0.030 0.000 0.863 94 R HN 0.165 nan 8.270 nan 0.000 0.435 95 R N 1.127 121.605 120.500 -0.037 0.000 2.088 95 R HA -0.206 4.134 4.340 0.000 0.000 0.232 95 R C 2.360 178.629 176.300 -0.052 0.000 1.136 95 R CA 2.131 58.198 56.100 -0.055 0.000 0.926 95 R CB -0.235 30.035 30.300 -0.049 0.000 0.837 95 R HN 0.329 nan 8.270 nan 0.000 0.429 96 Q N 0.166 119.959 119.800 -0.011 0.000 2.028 96 Q HA -0.408 3.932 4.340 0.000 0.000 0.215 96 Q C 2.208 178.216 176.000 0.014 0.000 1.041 96 Q CA 2.618 58.438 55.803 0.029 0.000 0.897 96 Q CB -0.489 28.272 28.738 0.037 0.000 1.017 96 Q HN 0.505 nan 8.270 nan 0.000 0.418 97 Q N 0.292 120.092 119.800 0.001 0.000 1.978 97 Q HA -0.259 4.082 4.340 0.000 0.000 0.211 97 Q C 2.183 178.177 176.000 -0.010 0.000 1.013 97 Q CA 2.556 58.359 55.803 -0.001 0.000 0.869 97 Q CB -0.166 28.567 28.738 -0.008 0.000 0.953 97 Q HN 0.358 nan 8.270 nan 0.000 0.415 98 S N 0.784 116.460 115.700 -0.040 0.000 2.414 98 S HA -0.279 4.191 4.470 0.000 0.000 0.238 98 S C 1.918 176.438 174.600 -0.134 0.000 1.055 98 S CA 1.868 60.024 58.200 -0.073 0.000 1.174 98 S CB -0.897 62.247 63.200 -0.094 0.000 1.087 98 S HN 0.396 nan 8.310 nan 0.000 0.428 99 L N 1.357 122.437 121.223 -0.238 0.000 1.978 99 L HA -0.275 4.065 4.340 0.000 0.000 0.218 99 L C 2.825 179.537 176.870 -0.263 0.000 1.075 99 L CA 1.471 55.989 54.840 -0.537 0.000 0.767 99 L CB -1.080 40.499 42.059 -0.799 0.000 0.890 99 L HN 0.421 nan 8.230 nan 0.000 0.434 100 A N 0.463 123.308 122.820 0.040 0.000 1.862 100 A HA -0.299 4.021 4.320 0.000 0.000 0.217 100 A C 2.174 179.884 177.584 0.209 0.000 1.251 100 A CA 2.393 54.572 52.037 0.236 0.000 0.673 100 A CB -1.260 17.826 19.000 0.143 0.000 0.843 100 A HN 0.394 nan 8.150 nan 0.000 0.458 101 L N -1.142 120.180 121.223 0.165 0.000 2.058 101 L HA -0.366 3.974 4.340 0.000 0.000 0.226 101 L C 2.850 179.844 176.870 0.207 0.000 1.089 101 L CA 2.482 57.481 54.840 0.266 0.000 0.799 101 L CB -0.694 41.475 42.059 0.184 0.000 0.900 101 L HN 0.614 nan 8.230 nan 0.000 0.442 102 R N -0.644 119.884 120.500 0.048 0.000 2.082 102 R HA -0.203 4.137 4.340 0.000 0.000 0.228 102 R C 2.304 178.671 176.300 0.112 0.000 1.140 102 R CA 1.995 58.084 56.100 -0.018 0.000 0.920 102 R CB -0.419 29.766 30.300 -0.192 0.000 0.828 102 R HN 0.278 nan 8.270 nan 0.000 0.430 103 W N 1.102 122.441 121.300 0.065 0.000 2.274 103 W HA -0.317 4.343 4.660 0.000 0.000 0.333 103 W C 2.213 178.791 176.519 0.097 0.000 1.290 103 W CA 0.959 58.343 57.345 0.064 0.000 1.208 103 W CB -1.295 28.198 29.460 0.055 0.000 1.155 103 W HN 0.235 nan 8.180 nan 0.000 0.462 104 L N -0.213 121.257 121.223 0.411 0.000 2.107 104 L HA -0.357 3.983 4.340 0.000 0.000 0.240 104 L C 2.261 179.335 176.870 0.341 0.000 1.115 104 L CA 2.640 57.683 54.840 0.339 0.000 0.840 104 L CB -2.205 40.082 42.059 0.379 0.000 0.935 104 L HN -0.061 nan 8.230 nan 0.000 0.449 105 V N -0.442 119.695 119.914 0.372 0.000 2.227 105 V HA -0.394 3.727 4.120 0.000 0.000 0.249 105 V C 2.602 178.782 176.094 0.144 0.000 1.046 105 V CA 2.405 64.827 62.300 0.203 0.000 1.015 105 V CB -0.815 30.974 31.823 -0.058 0.000 0.648 105 V HN 0.530 nan 8.190 nan 0.000 0.460 106 Q N -0.432 119.437 119.800 0.114 0.000 2.133 106 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 106 Q C 2.367 178.446 176.000 0.132 0.000 0.991 106 Q CA 1.981 57.848 55.803 0.106 0.000 0.867 106 Q CB -0.569 28.236 28.738 0.112 0.000 0.911 106 Q HN 0.716 nan 8.270 nan 0.000 0.417 107 A N 1.206 124.135 122.820 0.181 0.000 1.884 107 A HA -0.291 4.029 4.320 0.000 0.000 0.219 107 A C 2.316 179.971 177.584 0.119 0.000 1.197 107 A CA 2.139 54.265 52.037 0.148 0.000 0.637 107 A CB -1.182 17.917 19.000 0.164 0.000 0.827 107 A HN 0.465 nan 8.150 nan 0.000 0.450 108 A N 0.041 122.947 122.820 0.143 0.000 1.851 108 A HA -0.234 4.086 4.320 0.000 0.000 0.216 108 A C 1.852 179.486 177.584 0.085 0.000 1.195 108 A CA 1.722 53.833 52.037 0.124 0.000 0.622 108 A CB -0.860 18.241 19.000 0.168 0.000 0.831 108 A HN 0.604 nan 8.150 nan 0.000 0.444 109 N N -0.035 118.712 118.700 0.079 0.000 2.405 109 N HA -0.212 4.528 4.740 0.000 0.000 0.189 109 N C 1.742 177.279 175.510 0.045 0.000 1.021 109 N CA 1.510 54.590 53.050 0.050 0.000 0.891 109 N CB -0.323 38.188 38.487 0.039 0.000 0.955 109 N HN 0.696 nan 8.380 nan 0.000 0.443 110 Q N 0.365 120.199 119.800 0.056 0.000 2.137 110 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 110 Q C 0.604 176.628 176.000 0.041 0.000 0.960 110 Q CA 0.401 56.233 55.803 0.048 0.000 0.847 110 Q CB 0.168 28.938 28.738 0.053 0.000 0.915 110 Q HN 0.351 nan 8.270 nan 0.000 0.448 111 R N 1.193 121.721 120.500 0.047 0.000 2.950 111 R HA -0.111 4.229 4.340 0.000 0.000 0.277 111 R C -1.627 174.694 176.300 0.034 0.000 0.984 111 R CA 0.068 56.196 56.100 0.046 0.000 1.163 111 R CB -0.286 30.047 30.300 0.055 0.000 1.094 111 R HN 0.162 nan 8.270 nan 0.000 0.482 112 P HA 0.063 nan 4.420 nan 0.000 0.275 112 P C -0.869 176.446 177.300 0.024 0.000 1.310 112 P CA 0.213 63.331 63.100 0.030 0.000 0.904 112 P CB 0.499 32.219 31.700 0.034 0.000 1.381 113 E N 1.164 121.374 120.200 0.017 0.000 2.442 113 E HA -0.002 4.348 4.350 0.000 0.000 0.262 113 E C 0.745 177.341 176.600 -0.007 0.000 1.004 113 E CA 0.171 56.569 56.400 -0.002 0.000 0.928 113 E CB 0.732 30.389 29.700 -0.072 0.000 0.937 113 E HN 0.225 nan 8.360 nan 0.000 0.446 114 R N 1.593 122.093 120.500 -0.001 0.000 2.335 114 R HA 0.112 4.452 4.340 0.000 0.000 0.223 114 R C 0.226 176.523 176.300 -0.005 0.000 0.940 114 R CA 0.107 56.207 56.100 0.001 0.000 1.086 114 R CB 0.339 30.643 30.300 0.007 0.000 1.073 114 R HN 0.167 nan 8.270 nan 0.000 0.504 115 R N -0.220 120.269 120.500 -0.019 0.000 2.713 115 R HA 0.233 4.573 4.340 0.000 0.000 0.282 115 R C 0.324 176.603 176.300 -0.035 0.000 1.472 115 R CA -0.106 55.982 56.100 -0.020 0.000 1.060 115 R CB 1.536 31.827 30.300 -0.015 0.000 1.237 115 R HN 0.028 nan 8.270 nan 0.000 0.484 116 A N 2.635 125.444 122.820 -0.019 0.000 1.900 116 A HA -0.383 3.937 4.320 0.000 0.000 0.225 116 A C 2.123 179.697 177.584 -0.017 0.000 1.414 116 A CA 2.883 54.912 52.037 -0.013 0.000 0.702 116 A CB -0.744 18.260 19.000 0.006 0.000 0.845 116 A HN 0.803 nan 8.150 nan 0.000 0.478 117 A N -1.212 121.608 122.820 -0.001 0.000 1.896 117 A HA -0.134 4.186 4.320 0.000 0.000 0.220 117 A C 2.270 179.828 177.584 -0.043 0.000 1.206 117 A CA 2.850 54.892 52.037 0.008 0.000 0.647 117 A CB -1.447 17.563 19.000 0.017 0.000 0.828 117 A HN 0.859 nan 8.150 nan 0.000 0.455 118 V N 0.420 120.278 119.914 -0.094 0.000 2.218 118 V HA -0.416 3.704 4.120 0.000 0.000 0.251 118 V C 2.543 178.348 176.094 -0.482 0.000 1.057 118 V CA 2.568 64.730 62.300 -0.231 0.000 1.022 118 V CB -1.172 30.517 31.823 -0.224 0.000 0.645 118 V HN 0.619 nan 8.190 nan 0.000 0.451 119 R N -0.198 120.067 120.500 -0.391 0.000 2.223 119 R HA -0.240 4.101 4.340 0.000 0.000 0.229 119 R C 2.177 178.413 176.300 -0.107 0.000 1.105 119 R CA 2.372 58.300 56.100 -0.287 0.000 0.880 119 R CB -1.100 29.146 30.300 -0.090 0.000 0.853 119 R HN 0.399 nan 8.270 nan 0.000 0.429 120 I N 0.960 121.542 120.570 0.019 0.000 2.203 120 I HA -0.390 3.780 4.170 0.000 0.000 0.237 120 I C 2.678 178.866 176.117 0.118 0.000 0.993 120 I CA 2.040 63.423 61.300 0.138 0.000 1.277 120 I CB -1.992 36.139 38.000 0.219 0.000 0.984 120 I HN 0.375 nan 8.210 nan 0.000 0.402 121 A N 0.451 123.318 122.820 0.078 0.000 1.896 121 A HA -0.296 4.024 4.320 0.000 0.000 0.220 121 A C 2.219 179.927 177.584 0.207 0.000 1.206 121 A CA 2.450 54.556 52.037 0.114 0.000 0.647 121 A CB -1.518 17.558 19.000 0.126 0.000 0.828 121 A HN 0.683 nan 8.150 nan 0.000 0.455 122 H N -1.767 117.326 119.070 0.038 0.000 2.254 122 H HA -0.183 4.373 4.556 0.000 0.000 0.294 122 H C 2.309 177.660 175.328 0.039 0.000 1.071 122 H CA 1.331 57.399 56.048 0.033 0.000 1.228 122 H CB -0.179 29.603 29.762 0.034 0.000 1.358 122 H HN 0.555 nan 8.280 nan 0.000 0.495 123 E N 1.150 121.471 120.200 0.202 0.000 2.136 123 E HA -0.201 4.149 4.350 0.000 0.000 0.202 123 E C 2.264 178.927 176.600 0.106 0.000 1.019 123 E CA 1.153 57.634 56.400 0.135 0.000 0.819 123 E CB -0.395 29.390 29.700 0.142 0.000 0.739 123 E HN 0.350 nan 8.360 nan 0.000 0.458 124 L N -0.279 121.009 121.223 0.109 0.000 1.989 124 L HA -0.217 4.124 4.340 0.000 0.000 0.211 124 L C 2.734 179.634 176.870 0.050 0.000 1.071 124 L CA 1.938 56.821 54.840 0.071 0.000 0.749 124 L CB -0.563 41.536 42.059 0.066 0.000 0.890 124 L HN 0.331 nan 8.230 nan 0.000 0.431 125 M N -0.118 119.519 119.600 0.061 0.000 2.082 125 M HA -0.265 4.215 4.480 0.000 0.000 0.258 125 M C 1.803 178.113 176.300 0.017 0.000 1.071 125 M CA 2.192 57.511 55.300 0.031 0.000 1.103 125 M CB -0.311 32.301 32.600 0.020 0.000 1.307 125 M HN 0.196 nan 8.290 nan 0.000 0.409 126 D N 0.847 121.265 120.400 0.029 0.000 2.137 126 D HA -0.170 4.470 4.640 0.000 0.000 0.193 126 D C 2.053 178.359 176.300 0.010 0.000 0.993 126 D CA 2.172 56.183 54.000 0.017 0.000 0.846 126 D CB -0.791 40.028 40.800 0.032 0.000 0.990 126 D HN 0.560 nan 8.370 nan 0.000 0.448 127 A N 1.232 124.063 122.820 0.018 0.000 1.915 127 A HA -0.229 4.091 4.320 0.000 0.000 0.220 127 A C 2.339 179.919 177.584 -0.007 0.000 1.198 127 A CA 3.398 55.439 52.037 0.006 0.000 0.647 127 A CB -1.162 17.849 19.000 0.018 0.000 0.825 127 A HN 0.295 nan 8.150 nan 0.000 0.456 128 A N -0.687 122.129 122.820 -0.006 0.000 1.881 128 A HA -0.306 4.014 4.320 0.000 0.000 0.219 128 A C 2.116 179.691 177.584 -0.015 0.000 1.215 128 A CA 2.323 54.350 52.037 -0.016 0.000 0.648 128 A CB -0.699 18.295 19.000 -0.010 0.000 0.832 128 A HN 0.735 nan 8.150 nan 0.000 0.455 129 E N -2.493 117.701 120.200 -0.011 0.000 2.033 129 E HA 0.167 4.517 4.350 0.000 0.000 0.189 129 E C 1.406 177.997 176.600 -0.014 0.000 0.979 129 E CA 1.210 57.602 56.400 -0.013 0.000 0.802 129 E CB -0.039 29.653 29.700 -0.013 0.000 0.763 129 E HN 0.686 nan 8.360 nan 0.000 0.449 130 G N 0.882 109.674 108.800 -0.013 0.000 3.033 130 G HA2 -0.217 3.743 3.960 0.000 0.000 0.208 130 G HA3 -0.217 3.743 3.960 0.000 0.000 0.208 130 G C 0.594 175.484 174.900 -0.016 0.000 1.006 130 G CA 0.092 45.183 45.100 -0.016 0.000 0.808 130 G HN 0.261 nan 8.290 nan 0.000 0.499 131 K N 1.266 121.659 120.400 -0.013 0.000 2.914 131 K HA 0.425 4.745 4.320 0.000 0.000 0.246 131 K C 0.813 177.410 176.600 -0.006 0.000 0.949 131 K CA 0.503 56.783 56.287 -0.012 0.000 1.136 131 K CB -0.181 32.311 32.500 -0.012 0.000 0.976 131 K HN 0.446 nan 8.250 nan 0.000 0.473 132 G N -0.384 108.412 108.800 -0.006 0.000 2.356 132 G HA2 0.398 4.358 3.960 0.000 0.000 0.322 132 G HA3 0.398 4.358 3.960 0.000 0.000 0.322 132 G C 0.782 175.676 174.900 -0.011 0.000 1.125 132 G CA -0.793 44.309 45.100 0.004 0.000 0.885 132 G HN 0.205 nan 8.290 nan 0.000 0.467 133 G N 1.027 109.825 108.800 -0.002 0.000 2.479 133 G HA2 0.011 3.971 3.960 0.000 0.000 0.220 133 G HA3 0.011 3.971 3.960 0.000 0.000 0.220 133 G C 1.808 176.679 174.900 -0.050 0.000 1.115 133 G CA 1.729 46.817 45.100 -0.020 0.000 0.757 133 G HN 0.921 nan 8.290 nan 0.000 0.560 134 A N 0.617 123.420 122.820 -0.028 0.000 1.841 134 A HA -0.026 4.294 4.320 0.000 0.000 0.216 134 A C 2.573 180.066 177.584 -0.152 0.000 1.199 134 A CA 2.099 54.103 52.037 -0.055 0.000 0.621 134 A CB -0.979 18.042 19.000 0.034 0.000 0.835 134 A HN 0.391 nan 8.150 nan 0.000 0.445 135 V N 0.969 120.824 119.914 -0.099 0.000 2.428 135 V HA -0.359 3.761 4.120 0.000 0.000 0.255 135 V C 2.437 178.429 176.094 -0.170 0.000 1.080 135 V CA 2.296 64.522 62.300 -0.123 0.000 1.083 135 V CB -0.995 30.787 31.823 -0.068 0.000 0.665 135 V HN 0.456 nan 8.190 nan 0.000 0.461 136 K N 1.064 121.375 120.400 -0.149 0.000 1.975 136 K HA -0.243 4.077 4.320 0.000 0.000 0.225 136 K C 2.052 178.517 176.600 -0.225 0.000 1.050 136 K CA 2.017 58.217 56.287 -0.145 0.000 0.992 136 K CB -0.727 31.708 32.500 -0.110 0.000 0.738 136 K HN 0.491 nan 8.250 nan 0.000 0.446 137 K N 1.222 121.432 120.400 -0.317 0.000 2.144 137 K HA -0.225 4.095 4.320 0.000 0.000 0.209 137 K C 2.262 178.489 176.600 -0.623 0.000 1.047 137 K CA 1.568 57.572 56.287 -0.472 0.000 0.927 137 K CB -0.155 31.917 32.500 -0.712 0.000 0.716 137 K HN 0.210 nan 8.250 nan 0.000 0.454 138 K N 1.685 121.698 120.400 -0.646 0.000 1.984 138 K HA -0.189 4.131 4.320 0.000 0.000 0.209 138 K C 1.862 178.318 176.600 -0.240 0.000 1.046 138 K CA 1.687 57.669 56.287 -0.508 0.000 0.934 138 K CB 0.006 32.320 32.500 -0.310 0.000 0.717 138 K HN 0.187 nan 8.250 nan 0.000 0.438 139 E N 0.569 120.665 120.200 -0.173 0.000 2.153 139 E HA -0.213 4.137 4.350 0.000 0.000 0.194 139 E C 1.752 178.301 176.600 -0.085 0.000 0.988 139 E CA 1.415 57.757 56.400 -0.097 0.000 0.811 139 E CB -0.125 29.529 29.700 -0.078 0.000 0.746 139 E HN 0.429 nan 8.360 nan 0.000 0.466 140 D N 0.367 120.696 120.400 -0.118 0.000 2.087 140 D HA -0.171 4.469 4.640 0.000 0.000 0.192 140 D C 1.958 178.229 176.300 -0.048 0.000 0.993 140 D CA 1.663 55.612 54.000 -0.085 0.000 0.828 140 D CB 0.104 40.836 40.800 -0.114 0.000 0.968 140 D HN -0.056 nan 8.370 nan 0.000 0.448 141 V N 0.646 120.526 119.914 -0.058 0.000 2.343 141 V HA -0.201 3.919 4.120 0.000 0.000 0.247 141 V C 2.226 178.337 176.094 0.028 0.000 1.051 141 V CA 1.914 64.226 62.300 0.021 0.000 1.036 141 V CB -0.670 31.207 31.823 0.090 0.000 0.654 141 V HN 0.288 nan 8.190 nan 0.000 0.451 142 E N -0.156 120.047 120.200 0.006 0.000 2.333 142 E HA -0.176 4.174 4.350 0.000 0.000 0.198 142 E C 2.235 178.843 176.600 0.013 0.000 1.007 142 E CA 0.588 56.998 56.400 0.017 0.000 0.845 142 E CB -0.127 29.575 29.700 0.003 0.000 0.766 142 E HN 0.540 nan 8.360 nan 0.000 0.507 143 R N -0.309 120.193 120.500 0.003 0.000 2.297 143 R HA 0.076 4.416 4.340 0.000 0.000 0.197 143 R C 1.467 177.780 176.300 0.021 0.000 0.943 143 R CA 0.257 56.361 56.100 0.006 0.000 1.038 143 R CB 0.255 30.552 30.300 -0.005 0.000 0.957 143 R HN 0.126 nan 8.270 nan 0.000 0.484 144 M N -0.447 119.172 119.600 0.031 0.000 2.510 144 M HA 0.201 4.681 4.480 0.000 0.000 0.256 144 M C 0.920 177.254 176.300 0.056 0.000 1.132 144 M CA -0.064 55.263 55.300 0.045 0.000 1.105 144 M CB -0.309 32.321 32.600 0.050 0.000 1.375 144 M HN -0.114 nan 8.290 nan 0.000 0.477 145 A N 0.666 123.518 122.820 0.053 0.000 2.304 145 A HA 0.430 4.750 4.320 0.000 0.000 0.271 145 A C 1.065 178.678 177.584 0.048 0.000 1.091 145 A CA -0.109 51.963 52.037 0.058 0.000 0.812 145 A CB 0.600 19.632 19.000 0.053 0.000 1.056 145 A HN 0.514 nan 8.150 nan 0.000 0.489 146 E N -1.207 119.023 120.200 0.049 0.000 4.807 146 E HA -0.405 3.945 4.350 0.000 0.000 0.171 146 E C 1.712 178.335 176.600 0.038 0.000 1.266 146 E CA 2.246 58.667 56.400 0.036 0.000 2.327 146 E CB -2.035 27.679 29.700 0.024 0.000 1.829 146 E HN 1.192 nan 8.360 nan 0.000 0.414 147 A N 1.099 123.945 122.820 0.042 0.000 1.884 147 A HA -0.193 4.127 4.320 0.000 0.000 0.219 147 A C 1.615 179.242 177.584 0.070 0.000 1.197 147 A CA 2.158 54.222 52.037 0.045 0.000 0.637 147 A CB -0.678 18.349 19.000 0.045 0.000 0.827 147 A HN 0.466 nan 8.150 nan 0.000 0.450 148 N N -1.185 117.576 118.700 0.103 0.000 2.327 148 N HA 0.106 4.846 4.740 0.000 0.000 0.231 148 N C 0.999 176.610 175.510 0.169 0.000 1.130 148 N CA -0.186 52.978 53.050 0.191 0.000 0.845 148 N CB 0.125 38.735 38.487 0.205 0.000 1.073 148 N HN 0.408 nan 8.380 nan 0.000 0.496 149 R N 0.937 121.486 120.500 0.082 0.000 2.397 149 R HA -0.094 4.246 4.340 0.000 0.000 0.213 149 R C 1.600 177.909 176.300 0.015 0.000 1.102 149 R CA 0.528 56.661 56.100 0.054 0.000 1.040 149 R CB 0.023 30.338 30.300 0.025 0.000 0.844 149 R HN 0.261 nan 8.270 nan 0.000 0.478 150 A N -0.043 122.754 122.820 -0.038 0.000 1.831 150 A HA -0.108 4.212 4.320 0.000 0.000 0.213 150 A C 1.154 178.630 177.584 -0.179 0.000 1.223 150 A CA 0.692 52.599 52.037 -0.217 0.000 0.604 150 A CB -0.621 18.082 19.000 -0.495 0.000 0.878 150 A HN 0.447 nan 8.150 nan 0.000 0.450 151 Y N 0.997 121.208 120.300 -0.148 0.000 2.665 151 Y HA 0.213 4.763 4.550 0.000 0.000 0.320 151 Y C 2.329 178.128 175.900 -0.168 0.000 1.204 151 Y CA -0.159 57.756 58.100 -0.307 0.000 1.315 151 Y CB -1.299 37.017 38.460 -0.241 0.000 1.033 151 Y HN 0.326 nan 8.280 nan 0.000 0.509 152 A N 1.029 123.921 122.820 0.120 0.000 1.865 152 A HA -0.258 4.062 4.320 0.000 0.000 0.217 152 A C 1.944 179.609 177.584 0.134 0.000 1.191 152 A CA 1.863 53.987 52.037 0.145 0.000 0.623 152 A CB -1.208 17.866 19.000 0.123 0.000 0.826 152 A HN 0.693 nan 8.150 nan 0.000 0.444 153 H N -2.100 116.946 119.070 -0.039 0.000 2.559 153 H HA -0.092 4.464 4.556 0.000 0.000 0.290 153 H C 0.478 175.902 175.328 0.160 0.000 1.073 153 H CA 0.928 56.978 56.048 0.004 0.000 1.205 153 H CB -1.067 28.645 29.762 -0.082 0.000 1.338 153 H HN 0.767 nan 8.280 nan 0.000 0.619 154 Y N 1.007 121.224 120.300 -0.138 0.000 2.607 154 Y HA 0.226 4.776 4.550 0.000 0.000 0.266 154 Y C 0.587 176.545 175.900 0.095 0.000 1.178 154 Y CA -0.805 57.248 58.100 -0.079 0.000 1.226 154 Y CB 0.561 38.970 38.460 -0.085 0.000 1.144 154 Y HN 0.004 nan 8.280 nan 0.000 0.528 155 R N 2.670 123.341 120.500 0.285 0.000 2.483 155 R HA -0.082 4.258 4.340 0.000 0.000 0.329 155 R C -0.352 176.151 176.300 0.338 0.000 0.961 155 R CA 0.134 56.416 56.100 0.303 0.000 1.041 155 R CB 0.017 30.434 30.300 0.194 0.000 0.930 155 R HN 0.309 nan 8.270 nan 0.000 0.413 156 W N 0.000 121.331 121.300 0.052 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.361 57.345 0.027 0.000 1.226 156 W CB 0.000 29.463 29.460 0.005 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535