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 2zot_1_B DATA FIRST_RESID 38 DATA SEQUENCE PKSEGYcSRI LRAQGXXXXG YTEFSLRVEG DPDFYKPGTS YRVTLSAAPP DATA SEQUENCE SYFRGFTLIA LRENREGDKE EDHAGTFQII DEEETQFMSN cPVAVTESTP DATA SEQUENCE RRRTRIQVFW IAPPAGTGcV ILKASIVQKR IIYFQDEGSL TKKLcE 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.300 177.300 0.000 0.000 1.155 38 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 38 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 39 K N 0.109 120.509 120.400 -0.000 0.000 2.259 39 K HA 0.723 4.900 4.320 -0.239 0.000 0.249 39 K C 1.242 177.843 176.600 0.001 0.000 0.942 39 K CA 0.015 56.302 56.287 -0.000 0.000 0.816 39 K CB 1.400 33.900 32.500 -0.001 0.000 1.155 39 K HN 0.134 nan 8.250 nan 0.000 0.428 40 S N -0.354 115.347 115.700 0.001 0.000 2.343 40 S HA 0.016 4.342 4.470 -0.239 0.000 0.219 40 S C 1.314 175.914 174.600 0.001 0.000 1.033 40 S CA 1.291 59.493 58.200 0.002 0.000 1.014 40 S CB -0.661 62.540 63.200 0.002 0.000 0.915 40 S HN 1.349 nan 8.310 nan 0.000 0.435 41 E N 1.859 122.059 120.200 0.000 0.000 2.414 41 E HA 0.518 4.725 4.350 -0.239 0.000 0.263 41 E C 0.324 176.924 176.600 -0.001 0.000 1.000 41 E CA 0.018 56.417 56.400 -0.001 0.000 0.914 41 E CB -0.231 29.468 29.700 -0.003 0.000 0.948 41 E HN 0.767 nan 8.360 nan 0.000 0.444 42 G N -1.793 107.007 108.800 -0.001 0.000 3.107 42 G HA2 0.513 4.330 3.960 -0.239 0.000 0.232 42 G HA3 0.513 4.330 3.960 -0.239 0.000 0.232 42 G C 0.951 175.850 174.900 -0.002 0.000 1.339 42 G CA 0.464 45.564 45.100 0.000 0.000 1.033 42 G HN 1.203 nan 8.290 nan 0.000 0.567 43 Y N -2.299 118.002 120.300 0.001 0.000 2.263 43 Y HA 0.200 4.607 4.550 -0.239 0.000 0.292 43 Y C 2.075 177.970 175.900 -0.008 0.000 1.130 43 Y CA 1.542 59.639 58.100 -0.005 0.000 1.179 43 Y CB -0.351 38.109 38.460 0.000 0.000 0.998 43 Y HN 0.492 nan 8.280 nan 0.000 0.532 44 c N 0.954 119.560 118.600 0.009 0.000 3.151 44 c HA 0.325 4.752 4.570 -0.239 0.000 0.249 44 c C 1.651 175.753 174.090 0.020 0.000 2.249 44 c CA -0.409 55.929 56.329 0.015 0.000 1.517 44 c CB -1.227 41.312 42.510 0.050 0.000 2.989 44 c HN 0.687 nan 8.230 nan 0.000 0.476 45 S N 0.288 115.992 115.700 0.006 0.000 3.009 45 S HA 0.112 4.438 4.470 -0.239 0.000 0.243 45 S C 0.644 175.236 174.600 -0.013 0.000 1.012 45 S CA 0.222 58.422 58.200 0.000 0.000 1.113 45 S CB -0.510 62.689 63.200 -0.000 0.000 0.827 45 S HN 0.738 nan 8.310 nan 0.000 0.495 46 R N 0.734 121.223 120.500 -0.017 0.000 2.617 46 R HA 0.458 4.655 4.340 -0.239 0.000 0.432 46 R C -0.900 175.368 176.300 -0.054 0.000 1.018 46 R CA -0.093 55.979 56.100 -0.047 0.000 1.077 46 R CB 0.480 30.756 30.300 -0.041 0.000 1.394 46 R HN 0.527 nan 8.270 nan 0.000 0.608 47 I N 1.106 121.659 120.570 -0.029 0.000 2.512 47 I HA 0.493 4.519 4.170 -0.239 0.000 0.287 47 I C -1.658 174.450 176.117 -0.015 0.000 1.069 47 I CA -0.807 60.507 61.300 0.024 0.000 1.056 47 I CB 1.159 39.220 38.000 0.102 0.000 1.229 47 I HN 0.082 nan 8.210 nan 0.000 0.429 48 L N 5.629 126.841 121.223 -0.017 0.000 2.510 48 L HA 0.589 4.786 4.340 -0.239 0.000 0.252 48 L C 0.065 177.041 176.870 0.177 0.000 1.091 48 L CA -0.899 53.940 54.840 -0.002 0.000 0.888 48 L CB 1.921 43.919 42.059 -0.103 0.000 1.507 48 L HN 0.565 nan 8.230 nan 0.000 0.407 49 R N 0.491 121.122 120.500 0.217 0.000 2.197 49 R HA 0.713 4.909 4.340 -0.239 0.000 0.188 49 R C 0.621 177.098 176.300 0.295 0.000 1.015 49 R CA 0.214 56.471 56.100 0.262 0.000 1.132 49 R CB -0.105 30.277 30.300 0.138 0.000 1.134 49 R HN 0.741 nan 8.270 nan 0.000 0.560 50 A N 0.889 123.844 122.820 0.225 0.000 5.950 50 A HA -0.273 3.904 4.320 -0.239 0.000 0.259 50 A C -0.244 177.379 177.584 0.066 0.000 2.176 50 A CA 1.151 53.268 52.037 0.134 0.000 0.709 50 A CB -1.218 17.826 19.000 0.073 0.000 1.054 50 A HN 0.386 nan 8.150 nan 0.000 0.357 51 Q N -1.386 118.426 119.800 0.020 0.000 3.067 51 Q HA 0.529 4.726 4.340 -0.239 0.000 0.200 51 Q C 1.077 177.074 176.000 -0.005 0.000 1.068 51 Q CA -0.446 55.364 55.803 0.010 0.000 0.800 51 Q CB 0.462 29.203 28.738 0.004 0.000 2.832 51 Q HN 1.482 nan 8.270 nan 0.000 0.405 58 Y N 1.933 122.260 120.300 0.045 0.000 2.902 58 Y HA 0.289 4.695 4.550 -0.239 0.000 0.353 58 Y C 1.740 177.679 175.900 0.064 0.000 1.116 58 Y CA -0.194 57.952 58.100 0.077 0.000 1.222 58 Y CB 0.913 39.489 38.460 0.193 0.000 1.302 58 Y HN 0.300 nan 8.280 nan 0.000 0.590 59 T N -3.975 110.611 114.554 0.054 0.000 3.129 59 T HA -0.105 4.102 4.350 -0.239 0.000 0.251 59 T C 1.368 176.035 174.700 -0.055 0.000 1.117 59 T CA 0.271 62.382 62.100 0.019 0.000 1.034 59 T CB 0.053 68.915 68.868 -0.010 0.000 0.968 59 T HN 0.586 nan 8.240 nan 0.000 0.526 60 E N 1.070 121.162 120.200 -0.182 0.000 2.482 60 E HA -0.000 4.206 4.350 -0.239 0.000 0.196 60 E C -0.510 175.779 176.600 -0.518 0.000 1.047 60 E CA 0.076 56.250 56.400 -0.377 0.000 0.869 60 E CB -0.325 29.069 29.700 -0.511 0.000 0.836 60 E HN 0.609 nan 8.360 nan 0.000 0.520 61 F N 1.362 121.339 119.950 0.046 0.000 2.495 61 F HA 0.390 4.773 4.527 -0.240 0.000 0.327 61 F C 0.161 175.952 175.800 -0.016 0.000 1.103 61 F CA -1.008 56.994 58.000 0.003 0.000 0.949 61 F CB 2.101 41.066 39.000 -0.058 0.000 1.142 61 F HN -0.091 nan 8.300 nan 0.000 0.457 62 S N 3.063 118.848 115.700 0.142 0.000 2.540 62 S HA 0.694 5.021 4.470 -0.239 0.000 0.275 62 S C -1.526 173.091 174.600 0.028 0.000 1.123 62 S CA -0.863 57.378 58.200 0.069 0.000 0.907 62 S CB 1.770 65.000 63.200 0.050 0.000 1.081 62 S HN 0.729 nan 8.310 nan 0.000 0.476 63 L N 3.498 124.729 121.223 0.013 0.000 2.275 63 L HA 0.763 4.960 4.340 -0.239 0.000 0.288 63 L C -0.143 176.734 176.870 0.012 0.000 1.046 63 L CA -0.314 54.524 54.840 -0.002 0.000 0.805 63 L CB 0.736 42.792 42.059 -0.004 0.000 1.193 63 L HN 0.966 nan 8.230 nan 0.000 0.426 64 R N 3.631 124.143 120.500 0.019 0.000 2.771 64 R HA 0.774 4.971 4.340 -0.239 0.000 0.274 64 R C -2.022 174.311 176.300 0.055 0.000 0.987 64 R CA -1.007 55.114 56.100 0.034 0.000 0.908 64 R CB 1.719 32.044 30.300 0.042 0.000 1.213 64 R HN 0.339 nan 8.270 nan 0.000 0.468 65 V N 2.781 122.734 119.914 0.066 0.000 2.350 65 V HA 0.203 4.180 4.120 -0.239 0.000 0.285 65 V C -0.106 176.078 176.094 0.149 0.000 1.014 65 V CA -0.983 61.387 62.300 0.117 0.000 0.831 65 V CB 1.274 33.140 31.823 0.072 0.000 1.000 65 V HN 0.752 nan 8.190 nan 0.000 0.433 66 E N 3.187 123.495 120.200 0.179 0.000 2.481 66 E HA 0.177 4.384 4.350 -0.239 0.000 0.263 66 E C 1.393 178.100 176.600 0.178 0.000 0.992 66 E CA 0.939 57.435 56.400 0.160 0.000 0.938 66 E CB 0.323 30.119 29.700 0.159 0.000 0.933 66 E HN 1.100 nan 8.360 nan 0.000 0.453 67 G N 2.652 111.532 108.800 0.134 0.000 2.205 67 G HA2 -0.331 3.486 3.960 -0.239 0.000 0.261 67 G HA3 -0.331 3.486 3.960 -0.239 0.000 0.261 67 G C -0.146 174.827 174.900 0.122 0.000 0.980 67 G CA 0.074 45.252 45.100 0.129 0.000 0.632 67 G HN 0.693 nan 8.290 nan 0.000 0.533 68 D N 0.604 121.075 120.400 0.117 0.000 3.003 68 D HA -0.118 4.379 4.640 -0.239 0.000 0.223 68 D C -1.415 174.947 176.300 0.103 0.000 1.204 68 D CA 1.455 55.510 54.000 0.092 0.000 0.828 68 D CB -0.628 40.213 40.800 0.068 0.000 0.918 68 D HN 0.643 nan 8.370 nan 0.000 0.401 69 P HA 0.406 nan 4.420 nan 0.000 0.287 69 P C 0.275 177.633 177.300 0.097 0.000 1.296 69 P CA -0.195 62.990 63.100 0.142 0.000 0.811 69 P CB 1.597 33.431 31.700 0.223 0.000 1.211 70 D N -1.818 118.659 120.400 0.128 0.000 2.218 70 D HA 0.050 4.547 4.640 -0.239 0.000 0.307 70 D C -0.169 176.202 176.300 0.118 0.000 1.086 70 D CA -0.103 53.958 54.000 0.101 0.000 0.886 70 D CB 0.013 40.866 40.800 0.088 0.000 1.645 70 D HN 0.212 nan 8.370 nan 0.000 0.523 71 F N 3.725 123.680 119.950 0.008 0.000 2.659 71 F HA 0.159 4.540 4.527 -0.242 0.000 0.360 71 F C -0.238 175.579 175.800 0.027 0.000 1.218 71 F CA -0.836 57.139 58.000 -0.041 0.000 1.317 71 F CB -0.908 38.083 39.000 -0.014 0.000 1.697 71 F HN -0.101 nan 8.300 nan 0.000 0.637 72 Y N 2.145 122.438 120.300 -0.011 0.000 2.802 72 Y HA 0.073 4.478 4.550 -0.241 0.000 0.333 72 Y C -0.199 175.731 175.900 0.050 0.000 1.244 72 Y CA -0.611 57.508 58.100 0.032 0.000 1.558 72 Y CB 0.141 38.591 38.460 -0.017 0.000 1.233 72 Y HN 0.191 nan 8.280 nan 0.000 0.547 73 K N 8.181 128.870 120.400 0.482 0.000 2.262 73 K HA 0.236 4.413 4.320 -0.239 0.000 0.282 73 K C -2.444 174.330 176.600 0.290 0.000 1.066 73 K CA -1.904 54.548 56.287 0.276 0.000 0.901 73 K CB 0.926 33.599 32.500 0.289 0.000 1.089 73 K HN 0.528 nan 8.250 nan 0.000 0.476 74 P HA -0.132 nan 4.420 nan 0.000 0.256 74 P C 0.645 177.962 177.300 0.028 0.000 1.173 74 P CA 1.013 64.191 63.100 0.129 0.000 0.768 74 P CB 0.325 32.075 31.700 0.082 0.000 0.758 75 G N 2.150 110.919 108.800 -0.053 0.000 2.195 75 G HA2 -0.187 3.630 3.960 -0.239 0.000 0.224 75 G HA3 -0.187 3.630 3.960 -0.239 0.000 0.224 75 G C 0.193 175.016 174.900 -0.128 0.000 0.990 75 G CA -0.079 44.963 45.100 -0.096 0.000 0.639 75 G HN 0.584 nan 8.290 nan 0.000 0.514 76 T N 1.207 115.690 114.554 -0.118 0.000 2.897 76 T HA 0.508 4.715 4.350 -0.239 0.000 0.294 76 T C 0.542 175.053 174.700 -0.314 0.000 1.004 76 T CA 0.696 62.653 62.100 -0.240 0.000 1.106 76 T CB 1.703 70.363 68.868 -0.347 0.000 0.949 76 T HN 0.578 nan 8.240 nan 0.000 0.520 77 S N 2.846 118.353 115.700 -0.322 0.000 2.405 77 S HA 0.305 4.632 4.470 -0.239 0.000 0.291 77 S C -0.966 173.524 174.600 -0.184 0.000 1.137 77 S CA -0.657 57.410 58.200 -0.223 0.000 1.061 77 S CB -0.507 62.502 63.200 -0.319 0.000 1.001 77 S HN 0.498 nan 8.310 nan 0.000 0.507 78 Y N 3.451 123.880 120.300 0.215 0.000 2.320 78 Y HA 0.409 4.831 4.550 -0.214 0.000 0.334 78 Y C 0.776 176.945 175.900 0.448 0.000 1.055 78 Y CA -0.769 57.529 58.100 0.329 0.000 1.143 78 Y CB 0.903 39.613 38.460 0.417 0.000 1.193 78 Y HN 0.535 nan 8.280 nan 0.000 0.477 79 R N 2.794 123.612 120.500 0.529 0.000 2.234 79 R HA 0.533 4.730 4.340 -0.239 0.000 0.324 79 R C -1.691 174.789 176.300 0.299 0.000 1.054 79 R CA -0.311 56.043 56.100 0.423 0.000 0.912 79 R CB 0.378 30.878 30.300 0.334 0.000 1.030 79 R HN 0.552 nan 8.270 nan 0.000 0.455 80 V N 4.112 124.166 119.914 0.232 0.000 2.448 80 V HA 0.329 4.306 4.120 -0.239 0.000 0.295 80 V C -0.202 175.929 176.094 0.061 0.000 1.025 80 V CA -0.636 61.766 62.300 0.170 0.000 0.859 80 V CB 1.920 33.886 31.823 0.237 0.000 0.988 80 V HN 0.798 nan 8.190 nan 0.000 0.431 81 T N 5.976 120.552 114.554 0.037 0.000 2.807 81 T HA 0.614 4.821 4.350 -0.239 0.000 0.279 81 T C -0.814 173.867 174.700 -0.031 0.000 0.993 81 T CA -0.294 61.803 62.100 -0.006 0.000 0.970 81 T CB 1.452 70.332 68.868 0.020 0.000 0.950 81 T HN 0.461 nan 8.240 nan 0.000 0.441 82 L N 4.331 125.502 121.223 -0.087 0.000 2.298 82 L HA 0.754 4.950 4.340 -0.239 0.000 0.284 82 L C -0.203 176.677 176.870 0.018 0.000 1.013 82 L CA -0.090 54.675 54.840 -0.124 0.000 0.824 82 L CB 0.971 42.820 42.059 -0.351 0.000 1.221 82 L HN 0.710 nan 8.230 nan 0.000 0.418 83 S N 3.646 119.407 115.700 0.102 0.000 2.599 83 S HA 0.966 5.293 4.470 -0.239 0.000 0.287 83 S C -0.626 174.185 174.600 0.352 0.000 1.105 83 S CA -0.424 57.923 58.200 0.245 0.000 0.899 83 S CB 1.775 65.053 63.200 0.131 0.000 1.100 83 S HN 1.045 nan 8.310 nan 0.000 0.482 84 A N 1.420 124.486 122.820 0.409 0.000 2.273 84 A HA 0.831 5.008 4.320 -0.239 0.000 0.315 84 A C 0.549 178.193 177.584 0.100 0.000 1.256 84 A CA -0.487 51.753 52.037 0.338 0.000 0.851 84 A CB 0.026 19.341 19.000 0.525 0.000 1.172 84 A HN 1.804 nan 8.150 nan 0.000 0.508 85 A N 5.185 127.994 122.820 -0.019 0.000 2.624 85 A HA 0.321 4.498 4.320 -0.239 0.000 0.231 85 A C -0.685 176.889 177.584 -0.017 0.000 1.034 85 A CA 0.112 52.126 52.037 -0.038 0.000 0.754 85 A CB -0.506 18.437 19.000 -0.096 0.000 0.953 85 A HN 0.691 nan 8.150 nan 0.000 0.509 86 P HA -0.278 nan 4.420 nan 0.000 0.229 86 P C -1.184 176.125 177.300 0.015 0.000 1.073 86 P CA 2.909 66.012 63.100 0.006 0.000 1.022 86 P CB -1.142 30.557 31.700 -0.001 0.000 0.752 87 P HA 0.018 nan 4.420 nan 0.000 0.221 87 P C 0.555 177.898 177.300 0.072 0.000 1.155 87 P CA 0.875 63.993 63.100 0.030 0.000 0.812 87 P CB -0.379 31.332 31.700 0.018 0.000 0.801 88 S N 0.061 115.790 115.700 0.050 0.000 2.645 88 S HA 0.446 4.773 4.470 -0.239 0.000 0.266 88 S C -0.297 174.446 174.600 0.238 0.000 1.258 88 S CA -0.526 57.731 58.200 0.094 0.000 0.990 88 S CB 0.125 63.267 63.200 -0.095 0.000 0.967 88 S HN 0.297 nan 8.310 nan 0.000 0.556 89 Y N -1.392 119.018 120.300 0.184 0.000 2.644 89 Y HA 0.823 5.229 4.550 -0.240 0.000 0.338 89 Y C -1.157 174.940 175.900 0.328 0.000 1.119 89 Y CA -2.153 56.032 58.100 0.142 0.000 1.060 89 Y CB 0.776 39.230 38.460 -0.011 0.000 1.294 89 Y HN 0.794 nan 8.280 nan 0.000 0.472 90 F N -0.732 119.342 119.950 0.206 0.000 2.629 90 F HA 0.814 5.196 4.527 -0.241 0.000 0.316 90 F C 0.075 175.974 175.800 0.165 0.000 1.081 90 F CA -1.344 56.649 58.000 -0.011 0.000 0.954 90 F CB 1.911 40.788 39.000 -0.205 0.000 1.337 90 F HN 0.553 nan 8.300 nan 0.000 0.474 91 R N 0.973 121.649 120.500 0.293 0.000 2.009 91 R HA 0.426 4.623 4.340 -0.239 0.000 0.206 91 R C 0.731 177.203 176.300 0.286 0.000 1.356 91 R CA 0.169 56.404 56.100 0.225 0.000 1.088 91 R CB -0.472 29.928 30.300 0.165 0.000 0.959 91 R HN 0.850 nan 8.270 nan 0.000 0.469 92 G N 0.549 109.472 108.800 0.204 0.000 2.511 92 G HA2 0.552 4.369 3.960 -0.239 0.000 0.316 92 G HA3 0.552 4.369 3.960 -0.239 0.000 0.316 92 G C -0.723 174.287 174.900 0.185 0.000 1.210 92 G CA -0.439 44.741 45.100 0.132 0.000 0.969 92 G HN 0.280 nan 8.290 nan 0.000 0.492 93 F N -2.647 117.261 119.950 -0.070 0.000 2.807 93 F HA 0.744 5.126 4.527 -0.241 0.000 0.316 93 F C -0.965 174.754 175.800 -0.135 0.000 1.162 93 F CA -1.176 56.717 58.000 -0.179 0.000 0.910 93 F CB 1.304 40.158 39.000 -0.244 0.000 1.314 93 F HN 0.588 nan 8.300 nan 0.000 0.454 94 T N 2.497 117.071 114.554 0.034 0.000 2.993 94 T HA 0.702 4.908 4.350 -0.239 0.000 0.312 94 T C -1.351 173.506 174.700 0.262 0.000 1.115 94 T CA -0.661 61.460 62.100 0.034 0.000 1.027 94 T CB 1.753 70.638 68.868 0.028 0.000 1.116 94 T HN 0.751 nan 8.240 nan 0.000 0.464 95 L N 4.252 125.589 121.223 0.190 0.000 2.386 95 L HA 0.801 4.998 4.340 -0.239 0.000 0.271 95 L C -0.344 176.584 176.870 0.097 0.000 0.993 95 L CA -1.225 53.691 54.840 0.127 0.000 0.819 95 L CB 1.713 43.708 42.059 -0.108 0.000 1.294 95 L HN 0.665 nan 8.230 nan 0.000 0.414 96 I N -0.455 120.228 120.570 0.188 0.000 3.145 96 I HA 0.976 5.002 4.170 -0.239 0.000 0.313 96 I C -0.802 175.485 176.117 0.283 0.000 1.122 96 I CA -0.951 60.521 61.300 0.287 0.000 0.987 96 I CB 2.523 40.508 38.000 -0.024 0.000 1.236 96 I HN 0.613 nan 8.210 nan 0.000 0.453 97 A N 4.449 127.410 122.820 0.235 0.000 2.545 97 A HA 0.708 4.885 4.320 -0.239 0.000 0.300 97 A C -0.898 176.628 177.584 -0.097 0.000 1.252 97 A CA -0.438 51.542 52.037 -0.094 0.000 0.753 97 A CB 0.346 19.184 19.000 -0.270 0.000 1.144 97 A HN 0.643 nan 8.150 nan 0.000 0.457 98 L N 1.696 122.794 121.223 -0.209 0.000 2.334 98 L HA 0.537 4.734 4.340 -0.239 0.000 0.275 98 L C 0.548 177.327 176.870 -0.152 0.000 1.036 98 L CA -0.950 53.740 54.840 -0.250 0.000 0.807 98 L CB 1.504 43.369 42.059 -0.323 0.000 1.231 98 L HN 0.709 nan 8.230 nan 0.000 0.438 99 R N 1.056 121.487 120.500 -0.115 0.000 2.643 99 R HA 0.028 4.225 4.340 -0.239 0.000 0.270 99 R C 0.147 176.408 176.300 -0.064 0.000 1.061 99 R CA -0.317 55.747 56.100 -0.061 0.000 1.107 99 R CB 0.289 30.566 30.300 -0.038 0.000 0.999 99 R HN 0.512 nan 8.270 nan 0.000 0.460 100 E N 3.043 123.223 120.200 -0.034 0.000 3.131 100 E HA -0.349 3.858 4.350 -0.239 0.000 0.258 100 E C -0.417 176.163 176.600 -0.033 0.000 0.901 100 E CA 0.500 56.883 56.400 -0.028 0.000 0.964 100 E CB 0.091 29.788 29.700 -0.005 0.000 0.903 100 E HN 0.528 nan 8.360 nan 0.000 0.537 101 N N 2.102 120.780 118.700 -0.037 0.000 2.747 101 N HA -0.188 4.409 4.740 -0.239 0.000 0.249 101 N C -0.953 174.533 175.510 -0.040 0.000 1.107 101 N CA 0.961 53.993 53.050 -0.030 0.000 0.707 101 N CB -0.549 37.928 38.487 -0.017 0.000 1.054 101 N HN 0.443 nan 8.380 nan 0.000 0.555 102 R N 0.165 120.625 120.500 -0.066 0.000 2.720 102 R HA 0.307 4.504 4.340 -0.239 0.000 0.272 102 R C 1.315 177.556 176.300 -0.098 0.000 0.991 102 R CA -0.536 55.515 56.100 -0.082 0.000 1.010 102 R CB 0.948 31.183 30.300 -0.108 0.000 1.141 102 R HN 0.027 nan 8.270 nan 0.000 0.494 103 E N 0.427 120.577 120.200 -0.083 0.000 2.076 103 E HA 0.057 4.264 4.350 -0.239 0.000 0.190 103 E C 0.729 177.255 176.600 -0.125 0.000 0.979 103 E CA 1.770 58.129 56.400 -0.068 0.000 0.807 103 E CB 0.107 29.790 29.700 -0.030 0.000 0.761 103 E HN 0.811 nan 8.360 nan 0.000 0.454 104 G N 0.245 108.943 108.800 -0.170 0.000 2.213 104 G HA2 -0.370 3.447 3.960 -0.239 0.000 0.236 104 G HA3 -0.370 3.447 3.960 -0.239 0.000 0.236 104 G C 0.956 175.850 174.900 -0.009 0.000 0.991 104 G CA 0.669 45.633 45.100 -0.228 0.000 0.629 104 G HN 0.429 nan 8.290 nan 0.000 0.517 105 D N 0.306 120.697 120.400 -0.014 0.000 2.271 105 D HA 0.032 4.529 4.640 -0.239 0.000 0.207 105 D C 1.139 177.461 176.300 0.036 0.000 0.983 105 D CA 1.760 55.768 54.000 0.013 0.000 0.878 105 D CB 0.075 40.877 40.800 0.003 0.000 0.920 105 D HN 0.615 nan 8.370 nan 0.000 0.479 106 K N -1.332 119.098 120.400 0.051 0.000 2.466 106 K HA 0.231 4.408 4.320 -0.239 0.000 0.260 106 K C 0.432 177.109 176.600 0.128 0.000 1.011 106 K CA -0.702 55.623 56.287 0.063 0.000 0.871 106 K CB 1.547 34.066 32.500 0.032 0.000 1.404 106 K HN -0.247 nan 8.250 nan 0.000 0.450 107 E N 0.683 120.939 120.200 0.093 0.000 2.028 107 E HA -0.114 4.093 4.350 -0.239 0.000 0.190 107 E C -0.145 176.534 176.600 0.131 0.000 0.984 107 E CA 0.789 57.253 56.400 0.106 0.000 0.800 107 E CB 0.189 29.899 29.700 0.016 0.000 0.758 107 E HN 0.499 nan 8.360 nan 0.000 0.448 108 E N 0.985 121.224 120.200 0.065 0.000 2.323 108 E HA -0.106 4.101 4.350 -0.239 0.000 0.313 108 E C -0.189 176.434 176.600 0.038 0.000 1.236 108 E CA 0.546 56.973 56.400 0.045 0.000 1.333 108 E CB 0.406 30.119 29.700 0.021 0.000 1.138 108 E HN 0.253 nan 8.360 nan 0.000 0.492 109 D N 0.606 121.038 120.400 0.054 0.000 1.926 109 D HA -0.060 4.437 4.640 -0.239 0.000 0.677 109 D C -0.733 175.507 176.300 -0.100 0.000 0.730 109 D CA -0.094 53.894 54.000 -0.021 0.000 1.200 109 D CB -0.075 40.710 40.800 -0.025 0.000 1.355 109 D HN 0.330 nan 8.370 nan 0.000 0.422 110 H N 0.651 119.712 119.070 -0.015 0.000 2.562 110 H HA 0.721 5.133 4.556 -0.240 0.000 0.314 110 H C -0.048 175.284 175.328 0.006 0.000 1.079 110 H CA 0.239 56.285 56.048 -0.003 0.000 1.349 110 H CB 1.774 31.548 29.762 0.020 0.000 1.432 110 H HN 0.093 nan 8.280 nan 0.000 0.479 111 A N 2.748 125.630 122.820 0.103 0.000 2.371 111 A HA 0.785 4.962 4.320 -0.239 0.000 0.311 111 A C 0.230 177.907 177.584 0.155 0.000 1.068 111 A CA 0.009 52.093 52.037 0.079 0.000 0.744 111 A CB 0.999 20.020 19.000 0.034 0.000 1.239 111 A HN 1.059 nan 8.150 nan 0.000 0.435 112 G N -0.002 108.834 108.800 0.060 0.000 2.434 112 G HA2 0.416 4.232 3.960 -0.239 0.000 0.671 112 G HA3 0.416 4.232 3.960 -0.239 0.000 0.671 112 G C -0.599 174.222 174.900 -0.131 0.000 1.280 112 G CA -0.214 44.844 45.100 -0.069 0.000 0.975 112 G HN 1.514 nan 8.290 nan 0.000 0.510 113 T N 0.770 115.105 114.554 -0.365 0.000 3.170 113 T HA 0.538 4.745 4.350 -0.239 0.000 0.315 113 T C -0.698 174.011 174.700 0.015 0.000 0.967 113 T CA -0.341 61.690 62.100 -0.114 0.000 1.024 113 T CB 0.756 69.555 68.868 -0.115 0.000 1.018 113 T HN 0.564 nan 8.240 nan 0.000 0.449 114 F N 2.322 122.499 119.950 0.377 0.000 2.410 114 F HA 0.472 4.851 4.527 -0.246 0.000 0.334 114 F C 1.070 177.153 175.800 0.471 0.000 1.134 114 F CA -0.284 58.005 58.000 0.482 0.000 1.227 114 F CB 0.813 40.135 39.000 0.536 0.000 1.194 114 F HN 0.305 nan 8.300 nan 0.000 0.571 115 Q N 2.347 122.526 119.800 0.633 0.000 2.305 115 Q HA 0.403 4.600 4.340 -0.239 0.000 0.271 115 Q C -1.119 175.028 176.000 0.244 0.000 1.046 115 Q CA -1.075 55.002 55.803 0.457 0.000 0.798 115 Q CB 2.821 31.820 28.738 0.435 0.000 1.286 115 Q HN 0.548 nan 8.270 nan 0.000 0.435 116 I N -0.119 120.498 120.570 0.078 0.000 2.529 116 I HA 0.166 4.193 4.170 -0.239 0.000 0.284 116 I C 0.584 176.706 176.117 0.009 0.000 1.082 116 I CA 0.408 61.668 61.300 -0.066 0.000 1.406 116 I CB 0.287 38.175 38.000 -0.187 0.000 1.405 116 I HN 0.669 nan 8.210 nan 0.000 0.548 117 I N 2.065 122.593 120.570 -0.071 0.000 2.685 117 I HA 0.002 4.029 4.170 -0.239 0.000 0.251 117 I C 1.648 177.743 176.117 -0.036 0.000 1.102 117 I CA 0.742 61.996 61.300 -0.077 0.000 1.442 117 I CB -0.160 37.689 38.000 -0.252 0.000 1.194 117 I HN 0.755 nan 8.210 nan 0.000 0.448 118 D N 0.843 121.214 120.400 -0.049 0.000 2.084 118 D HA -0.250 4.247 4.640 -0.239 0.000 0.196 118 D C 1.601 177.894 176.300 -0.012 0.000 0.985 118 D CA 1.934 55.920 54.000 -0.024 0.000 0.826 118 D CB 0.212 41.001 40.800 -0.017 0.000 0.978 118 D HN 0.369 nan 8.370 nan 0.000 0.456 119 E N -1.561 118.624 120.200 -0.024 0.000 4.924 119 E HA -0.406 3.801 4.350 -0.239 0.000 0.229 119 E C 1.264 177.858 176.600 -0.010 0.000 0.912 119 E CA 1.505 57.895 56.400 -0.018 0.000 1.857 119 E CB -1.424 28.279 29.700 0.006 0.000 1.787 119 E HN 0.224 nan 8.360 nan 0.000 0.427 120 E N 0.619 120.817 120.200 -0.004 0.000 2.046 120 E HA -0.029 4.178 4.350 -0.239 0.000 0.190 120 E C 1.153 177.752 176.600 -0.002 0.000 0.982 120 E CA 1.856 58.255 56.400 -0.001 0.000 0.800 120 E CB 0.172 29.872 29.700 0.001 0.000 0.756 120 E HN 0.455 nan 8.360 nan 0.000 0.449 121 E N -0.659 119.544 120.200 0.005 0.000 2.758 121 E HA 0.135 4.342 4.350 -0.239 0.000 0.215 121 E C -0.811 175.817 176.600 0.046 0.000 0.985 121 E CA 0.119 56.532 56.400 0.021 0.000 1.102 121 E CB 1.079 30.799 29.700 0.034 0.000 1.042 121 E HN 0.188 nan 8.360 nan 0.000 0.480 122 T N -1.196 113.365 114.554 0.012 0.000 2.906 122 T HA 0.592 4.799 4.350 -0.239 0.000 0.295 122 T C -0.619 174.013 174.700 -0.112 0.000 1.061 122 T CA -0.841 61.253 62.100 -0.010 0.000 1.000 122 T CB 2.188 71.089 68.868 0.056 0.000 1.103 122 T HN 0.061 nan 8.240 nan 0.000 0.486 123 Q N 0.795 120.483 119.800 -0.186 0.000 2.534 123 Q HA 0.603 4.800 4.340 -0.239 0.000 0.290 123 Q C -1.606 174.227 176.000 -0.277 0.000 0.991 123 Q CA -1.175 54.504 55.803 -0.207 0.000 0.783 123 Q CB 1.076 29.760 28.738 -0.090 0.000 1.470 123 Q HN 0.604 nan 8.270 nan 0.000 0.406 124 F N 1.362 121.298 119.950 -0.023 0.000 2.484 124 F HA 0.239 4.617 4.527 -0.248 0.000 0.360 124 F C 0.910 176.680 175.800 -0.050 0.000 1.101 124 F CA -0.523 57.460 58.000 -0.029 0.000 1.251 124 F CB 0.917 39.917 39.000 0.001 0.000 1.132 124 F HN 0.430 nan 8.300 nan 0.000 0.570 125 M N 2.902 122.578 119.600 0.126 0.000 2.252 125 M HA -0.062 4.275 4.480 -0.239 0.000 0.348 125 M C 1.456 177.780 176.300 0.040 0.000 1.334 125 M CA 0.251 55.571 55.300 0.034 0.000 1.071 125 M CB 1.037 33.641 32.600 0.007 0.000 1.763 125 M HN 0.868 nan 8.290 nan 0.000 0.452 126 S N 3.268 118.977 115.700 0.015 0.000 2.359 126 S HA -0.175 4.152 4.470 -0.239 0.000 0.224 126 S C 1.588 176.186 174.600 -0.003 0.000 1.035 126 S CA 2.063 60.269 58.200 0.009 0.000 1.018 126 S CB -0.219 62.981 63.200 -0.001 0.000 0.876 126 S HN 0.918 nan 8.310 nan 0.000 0.448 127 N N -0.317 118.377 118.700 -0.009 0.000 2.244 127 N HA -0.104 4.493 4.740 -0.239 0.000 0.183 127 N C -0.039 175.458 175.510 -0.021 0.000 1.016 127 N CA 1.096 54.138 53.050 -0.014 0.000 0.866 127 N CB -0.063 38.416 38.487 -0.013 0.000 0.980 127 N HN 0.410 nan 8.380 nan 0.000 0.430 128 c N 2.061 120.647 118.600 -0.023 0.000 2.801 128 c HA 0.439 4.866 4.570 -0.239 0.000 0.296 128 c C -1.810 172.249 174.090 -0.051 0.000 1.054 128 c CA -1.496 54.797 56.329 -0.059 0.000 1.442 128 c CB 1.048 43.523 42.510 -0.059 0.000 1.860 128 c HN 0.277 nan 8.230 nan 0.000 0.459 129 P HA -0.026 nan 4.420 nan 0.000 0.242 129 P C 0.847 178.039 177.300 -0.180 0.000 1.197 129 P CA 1.042 64.091 63.100 -0.085 0.000 0.765 129 P CB 0.310 31.931 31.700 -0.132 0.000 0.936 130 V N -1.389 118.438 119.914 -0.145 0.000 3.578 130 V HA 0.494 4.471 4.120 -0.239 0.000 0.290 130 V C 0.484 176.668 176.094 0.150 0.000 1.376 130 V CA -0.062 62.188 62.300 -0.084 0.000 1.083 130 V CB -0.388 31.305 31.823 -0.216 0.000 0.911 130 V HN 0.033 nan 8.190 nan 0.000 0.433 131 A N -0.106 122.796 122.820 0.136 0.000 2.340 131 A HA 0.777 4.954 4.320 -0.239 0.000 0.331 131 A C -0.845 176.835 177.584 0.159 0.000 1.140 131 A CA -0.307 51.829 52.037 0.165 0.000 0.801 131 A CB 1.967 21.017 19.000 0.082 0.000 1.234 131 A HN 0.514 nan 8.150 nan 0.000 0.469 132 V N 1.386 121.272 119.914 -0.047 0.000 2.581 132 V HA 0.864 4.840 4.120 -0.239 0.000 0.303 132 V C -0.151 175.804 176.094 -0.231 0.000 1.041 132 V CA 0.387 62.568 62.300 -0.198 0.000 0.907 132 V CB 1.746 33.322 31.823 -0.412 0.000 0.994 132 V HN 1.202 nan 8.190 nan 0.000 0.442 133 T N 3.377 117.701 114.554 -0.383 0.000 2.754 133 T HA 0.429 4.635 4.350 -0.239 0.000 0.296 133 T C -1.126 173.054 174.700 -0.866 0.000 1.205 133 T CA -0.445 61.198 62.100 -0.762 0.000 1.009 133 T CB 1.649 70.269 68.868 -0.414 0.000 1.368 133 T HN 1.043 nan 8.240 nan 0.000 0.509 134 E N 1.017 120.643 120.200 -0.957 0.000 2.349 134 E HA 0.400 4.607 4.350 -0.239 0.000 0.262 134 E C 0.067 176.553 176.600 -0.190 0.000 1.088 134 E CA -0.249 55.921 56.400 -0.384 0.000 0.899 134 E CB 1.126 30.720 29.700 -0.176 0.000 1.044 134 E HN 0.459 nan 8.360 nan 0.000 0.420 135 S N 0.767 116.422 115.700 -0.075 0.000 2.427 135 S HA 0.041 4.368 4.470 -0.239 0.000 0.224 135 S C 0.736 175.314 174.600 -0.037 0.000 1.047 135 S CA 0.905 59.072 58.200 -0.055 0.000 0.953 135 S CB -0.007 63.175 63.200 -0.030 0.000 0.824 135 S HN 0.832 nan 8.310 nan 0.000 0.502 136 T N 0.222 114.767 114.554 -0.015 0.000 2.912 136 T HA 0.469 4.676 4.350 -0.239 0.000 0.288 136 T C -2.990 171.714 174.700 0.007 0.000 1.030 136 T CA -2.124 59.971 62.100 -0.007 0.000 1.020 136 T CB 1.843 70.710 68.868 -0.001 0.000 1.056 136 T HN -0.131 nan 8.240 nan 0.000 0.480 137 P HA 0.144 nan 4.420 nan 0.000 0.258 137 P C 0.173 177.493 177.300 0.033 0.000 1.559 137 P CA -0.420 62.697 63.100 0.028 0.000 0.855 137 P CB -0.186 31.525 31.700 0.019 0.000 1.594 138 R N 1.564 122.077 120.500 0.021 0.000 2.538 138 R HA 0.039 4.236 4.340 -0.239 0.000 0.282 138 R C 0.265 176.563 176.300 -0.004 0.000 1.009 138 R CA -0.159 55.940 56.100 -0.002 0.000 1.063 138 R CB 0.360 30.654 30.300 -0.011 0.000 0.945 138 R HN 0.135 nan 8.270 nan 0.000 0.414 139 R N 3.925 124.399 120.500 -0.043 0.000 2.570 139 R HA 0.043 4.239 4.340 -0.239 0.000 0.277 139 R C -0.028 176.190 176.300 -0.136 0.000 1.039 139 R CA 0.617 56.672 56.100 -0.074 0.000 1.065 139 R CB 0.385 30.519 30.300 -0.277 0.000 0.964 139 R HN 0.725 nan 8.270 nan 0.000 0.428 140 R N -0.439 119.922 120.500 -0.231 0.000 2.716 140 R HA 0.234 4.431 4.340 -0.239 0.000 0.271 140 R C -0.300 175.612 176.300 -0.646 0.000 1.028 140 R CA -0.763 55.108 56.100 -0.382 0.000 0.883 140 R CB 1.161 31.253 30.300 -0.347 0.000 1.250 140 R HN 0.607 nan 8.270 nan 0.000 0.465 141 T N -2.038 112.277 114.554 -0.398 0.000 3.040 141 T HA 0.352 4.559 4.350 -0.239 0.000 0.266 141 T C 0.316 175.012 174.700 -0.008 0.000 1.005 141 T CA -0.330 61.654 62.100 -0.194 0.000 0.906 141 T CB 0.163 69.010 68.868 -0.034 0.000 1.082 141 T HN 0.620 nan 8.240 nan 0.000 0.531 142 R N 0.509 120.974 120.500 -0.058 0.000 2.633 142 R HA 0.562 4.759 4.340 -0.239 0.000 0.255 142 R C -2.215 174.104 176.300 0.033 0.000 1.106 142 R CA -0.789 55.366 56.100 0.091 0.000 0.959 142 R CB 1.397 31.714 30.300 0.028 0.000 1.259 142 R HN 0.429 nan 8.270 nan 0.000 0.453 143 I N -0.179 120.384 120.570 -0.011 0.000 2.722 143 I HA 0.476 4.503 4.170 -0.239 0.000 0.295 143 I C -1.242 174.779 176.117 -0.159 0.000 1.161 143 I CA -0.617 60.594 61.300 -0.149 0.000 1.032 143 I CB 2.289 40.052 38.000 -0.395 0.000 1.244 143 I HN 0.570 nan 8.210 nan 0.000 0.421 144 Q N 4.593 124.309 119.800 -0.139 0.000 2.375 144 Q HA 0.894 5.091 4.340 -0.239 0.000 0.271 144 Q C -1.079 174.812 176.000 -0.183 0.000 1.074 144 Q CA -1.039 54.678 55.803 -0.142 0.000 0.808 144 Q CB 3.007 31.664 28.738 -0.136 0.000 1.327 144 Q HN 0.853 nan 8.270 nan 0.000 0.441 145 V N -1.389 118.439 119.914 -0.143 0.000 3.102 145 V HA 0.684 4.661 4.120 -0.239 0.000 0.312 145 V C -1.022 175.042 176.094 -0.050 0.000 1.135 145 V CA -1.087 61.148 62.300 -0.108 0.000 1.022 145 V CB 1.516 33.362 31.823 0.039 0.000 1.056 145 V HN 0.800 nan 8.190 nan 0.000 0.436 146 F N 0.921 121.037 119.950 0.276 0.000 2.378 146 F HA 0.638 5.163 4.527 -0.003 0.000 0.325 146 F C -0.447 175.647 175.800 0.490 0.000 1.097 146 F CA -0.271 57.915 58.000 0.311 0.000 1.079 146 F CB 1.678 40.794 39.000 0.194 0.000 1.240 146 F HN 0.773 nan 8.300 nan 0.000 0.519 147 W N 5.065 126.614 121.300 0.416 0.000 2.591 147 W HA 0.578 5.101 4.660 -0.229 0.000 0.311 147 W C -1.738 174.859 176.519 0.129 0.000 1.003 147 W CA -1.009 56.428 57.345 0.153 0.000 1.332 147 W CB 0.587 30.018 29.460 -0.048 0.000 1.272 147 W HN 0.286 nan 8.180 nan 0.000 0.412 148 I N 6.245 126.562 120.570 -0.423 0.000 2.505 148 I HA 0.249 4.276 4.170 -0.239 0.000 0.287 148 I C 1.208 176.682 176.117 -1.072 0.000 1.104 148 I CA -0.180 60.804 61.300 -0.526 0.000 1.387 148 I CB 0.273 38.096 38.000 -0.295 0.000 1.404 148 I HN 0.562 nan 8.210 nan 0.000 0.528 149 A N 9.692 131.956 122.820 -0.926 0.000 2.483 149 A HA 0.393 4.570 4.320 -0.239 0.000 0.238 149 A C -2.143 175.094 177.584 -0.577 0.000 1.070 149 A CA -0.973 50.428 52.037 -1.059 0.000 0.770 149 A CB -0.433 18.376 19.000 -0.318 0.000 1.008 149 A HN 0.508 nan 8.150 nan 0.000 0.497 150 P HA 0.266 nan 4.420 nan 0.000 0.276 150 P C -2.731 174.533 177.300 -0.060 0.000 1.244 150 P CA -1.540 61.429 63.100 -0.218 0.000 0.801 150 P CB -0.127 31.484 31.700 -0.147 0.000 1.006 151 P HA -0.005 nan 4.420 nan 0.000 0.266 151 P C -0.153 177.168 177.300 0.035 0.000 1.195 151 P CA 0.190 63.287 63.100 -0.005 0.000 0.768 151 P CB 0.088 31.778 31.700 -0.018 0.000 0.838 152 A N 2.487 125.327 122.820 0.033 0.000 2.561 152 A HA 0.374 4.551 4.320 -0.239 0.000 0.251 152 A C 1.443 179.038 177.584 0.018 0.000 1.062 152 A CA 0.915 52.967 52.037 0.025 0.000 0.761 152 A CB -1.483 17.518 19.000 0.002 0.000 0.986 152 A HN 0.898 nan 8.150 nan 0.000 0.510 153 G N 1.734 110.548 108.800 0.023 0.000 2.227 153 G HA2 -0.171 3.646 3.960 -0.239 0.000 0.168 153 G HA3 -0.171 3.646 3.960 -0.239 0.000 0.168 153 G C 0.735 175.654 174.900 0.033 0.000 1.006 153 G CA 0.506 45.617 45.100 0.018 0.000 0.684 153 G HN 0.895 nan 8.290 nan 0.000 0.489 154 T N 0.662 115.255 114.554 0.064 0.000 3.014 154 T HA 0.438 4.645 4.350 -0.239 0.000 0.263 154 T C 1.886 176.637 174.700 0.085 0.000 1.078 154 T CA 1.887 64.030 62.100 0.070 0.000 1.135 154 T CB -0.120 68.795 68.868 0.078 0.000 0.895 154 T HN 2.105 nan 8.240 nan 0.000 0.480 155 G N 0.434 109.299 108.800 0.107 0.000 2.693 155 G HA2 -0.242 3.575 3.960 -0.239 0.000 0.226 155 G HA3 -0.242 3.575 3.960 -0.239 0.000 0.226 155 G C -0.001 175.002 174.900 0.171 0.000 1.354 155 G CA -0.673 44.479 45.100 0.086 0.000 0.873 155 G HN 0.532 nan 8.290 nan 0.000 0.562 156 c N 0.295 118.960 118.600 0.109 0.000 2.642 156 c HA 0.505 4.932 4.570 -0.239 0.000 0.420 156 c C 1.324 175.480 174.090 0.109 0.000 1.349 156 c CA 0.371 56.781 56.329 0.135 0.000 1.821 156 c CB -0.736 41.807 42.510 0.055 0.000 2.637 156 c HN 1.496 nan 8.230 nan 0.000 0.605 157 V N 2.616 122.596 119.914 0.110 0.000 2.864 157 V HA 0.770 4.747 4.120 -0.239 0.000 0.314 157 V C -0.676 175.354 176.094 -0.107 0.000 1.073 157 V CA -0.723 61.557 62.300 -0.034 0.000 0.956 157 V CB 1.781 33.542 31.823 -0.104 0.000 1.023 157 V HN 0.690 nan 8.190 nan 0.000 0.435 158 I N 4.003 124.480 120.570 -0.155 0.000 2.410 158 I HA 0.439 4.466 4.170 -0.239 0.000 0.286 158 I C -0.518 175.461 176.117 -0.229 0.000 1.009 158 I CA -0.406 60.797 61.300 -0.162 0.000 1.111 158 I CB 1.721 39.657 38.000 -0.107 0.000 1.262 158 I HN 0.469 nan 8.210 nan 0.000 0.443 159 L N 7.083 128.145 121.223 -0.267 0.000 2.305 159 L HA 0.506 4.703 4.340 -0.239 0.000 0.281 159 L C -0.174 176.639 176.870 -0.095 0.000 1.085 159 L CA -0.417 54.272 54.840 -0.250 0.000 0.813 159 L CB 0.643 42.495 42.059 -0.345 0.000 1.157 159 L HN 0.535 nan 8.230 nan 0.000 0.436 160 K N 2.661 123.049 120.400 -0.020 0.000 2.501 160 K HA 0.742 4.919 4.320 -0.239 0.000 0.252 160 K C -1.156 175.614 176.600 0.283 0.000 0.934 160 K CA -0.609 55.740 56.287 0.103 0.000 0.797 160 K CB 2.651 35.179 32.500 0.048 0.000 1.270 160 K HN 0.646 nan 8.250 nan 0.000 0.431 161 A N 1.137 124.115 122.820 0.264 0.000 2.340 161 A HA 0.697 4.874 4.320 -0.239 0.000 0.331 161 A C -0.861 176.741 177.584 0.029 0.000 1.140 161 A CA -0.609 51.539 52.037 0.186 0.000 0.801 161 A CB 1.670 20.670 19.000 -0.000 0.000 1.234 161 A HN 0.478 nan 8.150 nan 0.000 0.469 162 S N 0.906 116.492 115.700 -0.190 0.000 2.647 162 S HA 0.486 4.812 4.470 -0.239 0.000 0.300 162 S C 0.107 174.499 174.600 -0.346 0.000 1.129 162 S CA -0.458 57.447 58.200 -0.491 0.000 1.029 162 S CB 0.519 63.040 63.200 -1.131 0.000 1.007 162 S HN 1.210 nan 8.310 nan 0.000 0.484 163 I N 3.795 124.140 120.570 -0.376 0.000 3.968 163 I HA 0.496 4.523 4.170 -0.239 0.000 0.328 163 I C 0.410 176.326 176.117 -0.336 0.000 1.290 163 I CA -0.207 60.846 61.300 -0.411 0.000 1.163 163 I CB 0.246 37.817 38.000 -0.715 0.000 1.024 163 I HN 0.388 nan 8.210 nan 0.000 0.413 164 V N 3.108 122.843 119.914 -0.299 0.000 2.555 164 V HA 0.289 4.266 4.120 -0.239 0.000 0.286 164 V C -0.315 175.675 176.094 -0.174 0.000 1.044 164 V CA 0.056 62.222 62.300 -0.223 0.000 1.026 164 V CB 0.868 32.584 31.823 -0.179 0.000 0.981 164 V HN 0.340 nan 8.190 nan 0.000 0.480 165 Q N 6.845 126.567 119.800 -0.130 0.000 2.506 165 Q HA 0.493 4.690 4.340 -0.239 0.000 0.242 165 Q C -0.668 175.293 176.000 -0.066 0.000 1.060 165 Q CA -0.257 55.486 55.803 -0.100 0.000 0.826 165 Q CB 1.251 29.938 28.738 -0.084 0.000 1.169 165 Q HN 0.660 nan 8.270 nan 0.000 0.521 166 K N 0.605 120.971 120.400 -0.056 0.000 2.349 166 K HA 0.424 4.601 4.320 -0.239 0.000 0.243 166 K C 1.037 177.616 176.600 -0.035 0.000 1.058 166 K CA -0.752 55.520 56.287 -0.025 0.000 0.871 166 K CB 1.505 34.016 32.500 0.017 0.000 1.337 166 K HN 0.363 nan 8.250 nan 0.000 0.469 167 R N -0.019 120.469 120.500 -0.020 0.000 2.193 167 R HA 0.153 4.350 4.340 -0.239 0.000 0.213 167 R C 0.350 176.625 176.300 -0.043 0.000 1.055 167 R CA 0.888 56.971 56.100 -0.028 0.000 0.995 167 R CB -0.225 30.065 30.300 -0.016 0.000 0.893 167 R HN 0.344 nan 8.270 nan 0.000 0.459 168 I N 1.794 122.336 120.570 -0.046 0.000 2.362 168 I HA 0.291 4.317 4.170 -0.239 0.000 0.289 168 I C -0.837 175.158 176.117 -0.204 0.000 0.994 168 I CA -1.188 60.031 61.300 -0.136 0.000 1.158 168 I CB 2.006 39.931 38.000 -0.126 0.000 1.315 168 I HN -0.030 nan 8.210 nan 0.000 0.451 169 I N 7.066 127.489 120.570 -0.245 0.000 2.312 169 I HA 0.261 4.288 4.170 -0.239 0.000 0.290 169 I C -0.705 175.237 176.117 -0.292 0.000 1.008 169 I CA -0.151 61.019 61.300 -0.217 0.000 1.226 169 I CB 0.304 38.232 38.000 -0.120 0.000 1.371 169 I HN 0.304 nan 8.210 nan 0.000 0.468 170 Y N 5.908 126.119 120.300 -0.148 0.000 2.360 170 Y HA 0.602 5.009 4.550 -0.238 0.000 0.337 170 Y C -0.415 175.360 175.900 -0.208 0.000 1.039 170 Y CA -0.409 57.661 58.100 -0.050 0.000 1.109 170 Y CB 1.177 39.615 38.460 -0.036 0.000 1.201 170 Y HN 0.325 nan 8.280 nan 0.000 0.458 171 F N 1.494 121.525 119.950 0.134 0.000 2.508 171 F HA 0.371 4.754 4.527 -0.239 0.000 0.325 171 F C -0.010 175.830 175.800 0.067 0.000 1.090 171 F CA -1.251 56.789 58.000 0.066 0.000 0.945 171 F CB 1.614 40.629 39.000 0.025 0.000 1.156 171 F HN 0.430 nan 8.300 nan 0.000 0.463 172 Q N 0.999 120.926 119.800 0.211 0.000 2.417 172 Q HA 0.146 4.343 4.340 -0.239 0.000 0.241 172 Q C -0.600 175.476 176.000 0.127 0.000 1.008 172 Q CA -0.372 55.513 55.803 0.137 0.000 0.901 172 Q CB 0.961 29.756 28.738 0.096 0.000 1.259 172 Q HN 0.618 nan 8.270 nan 0.000 0.489 173 D N 0.630 121.079 120.400 0.081 0.000 2.123 173 D HA -0.008 4.489 4.640 -0.239 0.000 0.200 173 D C -0.227 176.096 176.300 0.039 0.000 0.976 173 D CA 1.284 55.315 54.000 0.051 0.000 0.831 173 D CB 0.391 41.213 40.800 0.036 0.000 0.974 173 D HN 0.567 nan 8.370 nan 0.000 0.469 174 E N -1.782 118.444 120.200 0.042 0.000 2.433 174 E HA 0.601 4.807 4.350 -0.239 0.000 0.278 174 E C -0.295 176.328 176.600 0.039 0.000 0.976 174 E CA -0.768 55.651 56.400 0.032 0.000 0.793 174 E CB 2.673 32.386 29.700 0.022 0.000 1.311 174 E HN 0.117 nan 8.360 nan 0.000 0.460 175 G N -0.016 108.804 108.800 0.034 0.000 2.315 175 G HA2 -0.106 3.711 3.960 -0.239 0.000 0.296 175 G HA3 -0.106 3.711 3.960 -0.239 0.000 0.296 175 G C 0.462 175.384 174.900 0.038 0.000 1.289 175 G CA -0.050 45.073 45.100 0.038 0.000 0.996 175 G HN 0.597 nan 8.290 nan 0.000 0.487 176 S N -0.740 114.987 115.700 0.045 0.000 2.383 176 S HA 0.013 4.340 4.470 -0.239 0.000 0.227 176 S C 2.132 176.758 174.600 0.043 0.000 1.026 176 S CA 1.634 59.861 58.200 0.044 0.000 0.981 176 S CB -0.323 62.909 63.200 0.055 0.000 0.818 176 S HN 0.836 nan 8.310 nan 0.000 0.472 177 L N 1.882 123.136 121.223 0.052 0.000 2.713 177 L HA 0.278 4.475 4.340 -0.239 0.000 0.245 177 L C -0.134 176.765 176.870 0.050 0.000 1.169 177 L CA 0.062 54.927 54.840 0.040 0.000 0.962 177 L CB -0.756 41.321 42.059 0.029 0.000 1.161 177 L HN 0.254 nan 8.230 nan 0.000 0.427 178 T N -0.084 114.491 114.554 0.034 0.000 3.032 178 T HA 0.425 4.632 4.350 -0.239 0.000 0.312 178 T C -0.664 174.032 174.700 -0.007 0.000 1.078 178 T CA -0.796 61.314 62.100 0.017 0.000 1.028 178 T CB 2.193 71.078 68.868 0.029 0.000 1.091 178 T HN -0.125 nan 8.240 nan 0.000 0.457 179 K N 3.036 123.411 120.400 -0.040 0.000 2.443 179 K HA 0.448 4.624 4.320 -0.239 0.000 0.252 179 K C -0.568 175.979 176.600 -0.088 0.000 0.933 179 K CA -0.880 55.376 56.287 -0.052 0.000 0.792 179 K CB 2.756 35.224 32.500 -0.054 0.000 1.185 179 K HN 0.717 nan 8.250 nan 0.000 0.425 180 K N 2.595 122.961 120.400 -0.057 0.000 2.203 180 K HA 0.736 4.913 4.320 -0.239 0.000 0.251 180 K C -0.637 175.952 176.600 -0.018 0.000 0.944 180 K CA -0.841 55.413 56.287 -0.055 0.000 0.829 180 K CB 1.242 33.725 32.500 -0.028 0.000 1.125 180 K HN 0.342 nan 8.250 nan 0.000 0.430 181 L N 0.972 122.212 121.223 0.028 0.000 2.376 181 L HA 0.620 4.817 4.340 -0.239 0.000 0.258 181 L C -0.767 176.243 176.870 0.233 0.000 1.013 181 L CA -0.829 54.093 54.840 0.138 0.000 0.822 181 L CB 2.156 44.354 42.059 0.232 0.000 1.388 181 L HN 0.855 nan 8.230 nan 0.000 0.413 182 c N -0.461 118.155 118.600 0.027 0.000 3.312 182 c HA 1.015 5.442 4.570 -0.239 0.000 0.368 182 c C 0.491 174.119 174.090 -0.769 0.000 2.465 182 c CA 0.594 56.832 56.329 -0.151 0.000 1.359 182 c CB 1.298 43.763 42.510 -0.076 0.000 2.896 182 c HN 1.170 nan 8.230 nan 0.000 0.470 183 E N 0.000 119.859 120.200 -0.568 0.000 2.725 183 E HA 0.000 4.207 4.350 -0.239 0.000 0.291 183 E CA 0.000 55.988 56.400 -0.687 0.000 0.976 183 E CB 0.000 28.995 29.700 -1.175 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440