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 1r1m_1_A DATA FIRST_RESID 68 DATA SEQUENCE PQYVDETISL SAKTLFGFDK DSLRAEAQDN LKVLAQRLSR TNIQSVRVEG DATA SEQUENCE HTDFMGSDKY NQALSERRAY VVANNLVSNG VPVSRISAVG LGESQAQMTQ DATA SEQUENCE VcEAEVAKLG AKVSKAKKRE ALIAcIEPDR RVDVKIRSIV 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 68 P HA 0.000 nan 4.420 nan 0.000 0.216 68 P C 0.000 176.968 177.300 -0.553 0.000 1.155 68 P CA 0.000 62.885 63.100 -0.359 0.000 0.800 68 P CB 0.000 31.513 31.700 -0.312 0.000 0.726 69 Q N 0.208 119.760 119.800 -0.413 0.000 2.256 69 Q HA 0.460 4.801 4.340 0.001 0.000 0.254 69 Q C -0.879 174.916 176.000 -0.342 0.000 0.916 69 Q CA 0.248 55.863 55.803 -0.313 0.000 0.932 69 Q CB 1.128 29.784 28.738 -0.137 0.000 1.207 69 Q HN 0.421 nan 8.270 nan 0.000 0.426 70 Y N -0.163 120.138 120.300 0.001 0.000 2.549 70 Y HA 0.646 5.197 4.550 0.001 0.000 0.339 70 Y C 0.023 175.924 175.900 0.001 0.000 1.053 70 Y CA -1.190 56.911 58.100 0.001 0.000 1.105 70 Y CB 2.046 40.507 38.460 0.002 0.000 1.258 70 Y HN 0.204 nan 8.280 nan 0.000 0.478 71 V N 2.051 122.084 119.914 0.197 0.000 2.638 71 V HA 0.302 4.423 4.120 0.001 0.000 0.306 71 V C -1.169 174.967 176.094 0.071 0.000 1.052 71 V CA -0.933 61.426 62.300 0.099 0.000 0.885 71 V CB 1.958 33.820 31.823 0.065 0.000 0.999 71 V HN 0.716 nan 8.190 nan 0.000 0.424 72 D N 3.609 124.035 120.400 0.043 0.000 2.375 72 D HA 0.541 5.182 4.640 0.001 0.000 0.247 72 D C -0.570 175.736 176.300 0.010 0.000 1.061 72 D CA -0.328 53.680 54.000 0.014 0.000 0.834 72 D CB 2.564 43.366 40.800 0.003 0.000 1.247 72 D HN 0.589 nan 8.370 nan 0.000 0.489 73 E N 0.438 120.641 120.200 0.004 0.000 2.256 73 E HA 0.515 4.866 4.350 0.001 0.000 0.267 73 E C -0.835 175.765 176.600 -0.000 0.000 0.892 73 E CA -0.801 55.601 56.400 0.003 0.000 0.775 73 E CB 2.309 32.011 29.700 0.003 0.000 1.207 73 E HN 0.109 nan 8.360 nan 0.000 0.420 74 T N 2.306 116.859 114.554 -0.001 0.000 2.847 74 T HA 0.395 4.746 4.350 0.001 0.000 0.291 74 T C -0.738 173.959 174.700 -0.005 0.000 0.998 74 T CA -0.594 61.506 62.100 -0.000 0.000 0.967 74 T CB 0.304 69.171 68.868 -0.002 0.000 0.954 74 T HN 0.189 nan 8.240 nan 0.000 0.441 75 I N 3.033 123.600 120.570 -0.004 0.000 2.307 75 I HA 0.302 4.472 4.170 0.001 0.000 0.289 75 I C 0.412 176.524 176.117 -0.009 0.000 1.021 75 I CA -0.118 61.176 61.300 -0.010 0.000 1.224 75 I CB 1.245 39.237 38.000 -0.013 0.000 1.376 75 I HN 0.465 nan 8.210 nan 0.000 0.470 76 S N 7.369 123.059 115.700 -0.016 0.000 2.422 76 S HA 0.606 5.076 4.470 0.001 0.000 0.298 76 S C -0.187 174.397 174.600 -0.028 0.000 1.118 76 S CA -0.554 57.635 58.200 -0.018 0.000 1.083 76 S CB 0.285 63.468 63.200 -0.029 0.000 0.971 76 S HN 0.339 nan 8.310 nan 0.000 0.478 77 L N 3.443 124.648 121.223 -0.029 0.000 2.319 77 L HA 0.423 4.764 4.340 0.001 0.000 0.281 77 L C 0.666 177.502 176.870 -0.056 0.000 1.005 77 L CA -0.687 54.117 54.840 -0.059 0.000 0.828 77 L CB 1.511 43.518 42.059 -0.087 0.000 1.227 77 L HN 0.656 nan 8.230 nan 0.000 0.415 78 S N 1.714 117.378 115.700 -0.060 0.000 2.573 78 S HA 0.229 4.699 4.470 0.001 0.000 0.277 78 S C 1.271 175.832 174.600 -0.065 0.000 1.346 78 S CA -0.040 58.135 58.200 -0.042 0.000 1.034 78 S CB 1.614 64.788 63.200 -0.044 0.000 0.879 78 S HN 0.708 nan 8.310 nan 0.000 0.528 79 A N 2.107 124.933 122.820 0.010 0.000 1.972 79 A HA -0.078 4.242 4.320 0.001 0.000 0.219 79 A C 2.099 179.679 177.584 -0.007 0.000 1.169 79 A CA 1.829 53.915 52.037 0.082 0.000 0.635 79 A CB -0.847 18.282 19.000 0.214 0.000 0.810 79 A HN 0.886 nan 8.150 nan 0.000 0.446 80 K N -0.190 120.178 120.400 -0.055 0.000 2.009 80 K HA -0.104 4.216 4.320 0.001 0.000 0.210 80 K C 1.948 178.455 176.600 -0.155 0.000 1.049 80 K CA 2.459 58.670 56.287 -0.128 0.000 0.929 80 K CB -0.987 31.433 32.500 -0.132 0.000 0.714 80 K HN 0.367 nan 8.250 nan 0.000 0.440 81 T N 1.211 115.676 114.554 -0.148 0.000 2.746 81 T HA -0.055 4.296 4.350 0.001 0.000 0.267 81 T C 1.755 176.316 174.700 -0.231 0.000 1.039 81 T CA 1.513 63.518 62.100 -0.158 0.000 1.142 81 T CB -0.174 68.615 68.868 -0.132 0.000 0.866 81 T HN 0.105 nan 8.240 nan 0.000 0.444 82 L N -0.657 120.341 121.223 -0.376 0.000 2.023 82 L HA 0.048 4.388 4.340 0.001 0.000 0.205 82 L C 1.632 178.043 176.870 -0.765 0.000 1.073 82 L CA 1.406 55.810 54.840 -0.726 0.000 0.745 82 L CB -0.264 41.039 42.059 -1.259 0.000 0.900 82 L HN 0.262 nan 8.230 nan 0.000 0.435 83 F N -1.253 118.674 119.950 -0.038 0.000 2.706 83 F HA 0.414 4.941 4.527 0.000 0.000 0.313 83 F C 1.603 177.377 175.800 -0.044 0.000 1.096 83 F CA 0.089 58.073 58.000 -0.026 0.000 1.219 83 F CB -0.451 38.544 39.000 -0.007 0.000 1.051 83 F HN 0.104 nan 8.300 nan 0.000 0.568 84 G N 1.509 110.302 108.800 -0.012 0.000 2.634 84 G HA2 -0.390 3.570 3.960 0.001 0.000 0.318 84 G HA3 -0.390 3.570 3.960 0.001 0.000 0.318 84 G C 0.701 175.466 174.900 -0.224 0.000 1.207 84 G CA 0.952 45.957 45.100 -0.158 0.000 0.987 84 G HN 0.212 nan 8.290 nan 0.000 0.547 85 F N 2.721 122.726 119.950 0.090 0.000 2.695 85 F HA 0.329 4.856 4.527 0.000 0.000 0.303 85 F C 1.253 177.100 175.800 0.078 0.000 1.091 85 F CA 0.111 58.157 58.000 0.077 0.000 1.300 85 F CB 0.360 39.391 39.000 0.052 0.000 1.071 85 F HN 0.127 nan 8.300 nan 0.000 0.578 86 D N 0.502 121.044 120.400 0.236 0.000 2.354 86 D HA 0.046 4.687 4.640 0.001 0.000 0.247 86 D C 1.354 177.702 176.300 0.081 0.000 1.138 86 D CA -0.121 53.973 54.000 0.156 0.000 0.958 86 D CB 1.266 42.151 40.800 0.142 0.000 1.144 86 D HN 0.034 nan 8.370 nan 0.000 0.458 87 K N 0.298 120.696 120.400 -0.003 0.000 2.001 87 K HA -0.158 4.162 4.320 0.001 0.000 0.208 87 K C 0.313 176.669 176.600 -0.408 0.000 1.048 87 K CA 1.576 57.787 56.287 -0.127 0.000 0.932 87 K CB 0.229 32.678 32.500 -0.084 0.000 0.715 87 K HN 0.433 nan 8.250 nan 0.000 0.437 88 D N -1.231 118.975 120.400 -0.324 0.000 2.615 88 D HA 0.079 4.719 4.640 0.001 0.000 0.274 88 D C -0.942 175.337 176.300 -0.035 0.000 1.512 88 D CA -0.386 53.308 54.000 -0.511 0.000 0.803 88 D CB 0.218 40.820 40.800 -0.330 0.000 1.182 88 D HN -0.133 nan 8.370 nan 0.000 0.473 89 S N 0.907 116.691 115.700 0.140 0.000 2.439 89 S HA 0.347 4.817 4.470 0.001 0.000 0.282 89 S C 0.394 175.187 174.600 0.321 0.000 1.170 89 S CA -0.624 57.694 58.200 0.196 0.000 1.054 89 S CB 0.626 63.898 63.200 0.121 0.000 0.956 89 S HN 0.260 nan 8.310 nan 0.000 0.490 90 L N 4.441 125.812 121.223 0.246 0.000 2.462 90 L HA 0.197 4.538 4.340 0.001 0.000 0.272 90 L C 1.008 177.897 176.870 0.031 0.000 1.166 90 L CA -0.122 54.779 54.840 0.102 0.000 0.880 90 L CB 0.248 42.330 42.059 0.038 0.000 1.142 90 L HN 0.496 nan 8.230 nan 0.000 0.473 91 R N 2.179 122.663 120.500 -0.027 0.000 2.694 91 R HA 0.100 4.441 4.340 0.001 0.000 0.268 91 R C 1.212 177.494 176.300 -0.030 0.000 1.061 91 R CA 0.214 56.301 56.100 -0.022 0.000 1.133 91 R CB 0.512 30.783 30.300 -0.049 0.000 1.020 91 R HN 0.816 nan 8.270 nan 0.000 0.475 92 A N 2.765 125.576 122.820 -0.015 0.000 1.908 92 A HA -0.242 4.079 4.320 0.001 0.000 0.218 92 A C 1.713 179.280 177.584 -0.029 0.000 1.181 92 A CA 1.770 53.797 52.037 -0.016 0.000 0.627 92 A CB -0.365 18.630 19.000 -0.007 0.000 0.818 92 A HN 0.820 nan 8.150 nan 0.000 0.445 93 E N 0.249 120.428 120.200 -0.034 0.000 2.153 93 E HA -0.004 4.346 4.350 0.001 0.000 0.194 93 E C 2.123 178.689 176.600 -0.056 0.000 0.988 93 E CA 1.225 57.600 56.400 -0.040 0.000 0.811 93 E CB -0.501 29.175 29.700 -0.041 0.000 0.746 93 E HN 0.607 nan 8.360 nan 0.000 0.466 94 A N 0.843 123.617 122.820 -0.077 0.000 1.898 94 A HA -0.254 4.066 4.320 0.001 0.000 0.216 94 A C 2.102 179.637 177.584 -0.083 0.000 1.181 94 A CA 1.529 53.503 52.037 -0.106 0.000 0.620 94 A CB -0.492 18.407 19.000 -0.168 0.000 0.819 94 A HN 0.203 nan 8.150 nan 0.000 0.442 95 Q N -0.320 119.442 119.800 -0.063 0.000 2.124 95 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 95 Q C 1.465 177.442 176.000 -0.039 0.000 0.977 95 Q CA 1.532 57.307 55.803 -0.046 0.000 0.850 95 Q CB -0.187 28.533 28.738 -0.031 0.000 0.901 95 Q HN 0.616 nan 8.270 nan 0.000 0.429 96 D N 0.144 120.522 120.400 -0.036 0.000 2.097 96 D HA -0.168 4.473 4.640 0.001 0.000 0.195 96 D C 1.540 177.820 176.300 -0.032 0.000 0.989 96 D CA 0.839 54.822 54.000 -0.030 0.000 0.827 96 D CB -0.427 40.358 40.800 -0.026 0.000 0.966 96 D HN 0.242 nan 8.370 nan 0.000 0.456 97 N N 0.775 119.451 118.700 -0.041 0.000 2.166 97 N HA -0.100 4.641 4.740 0.001 0.000 0.186 97 N C 2.046 177.532 175.510 -0.040 0.000 1.019 97 N CA 0.519 53.544 53.050 -0.041 0.000 0.856 97 N CB -0.043 38.414 38.487 -0.050 0.000 0.993 97 N HN 0.185 nan 8.380 nan 0.000 0.426 98 L N 0.945 122.140 121.223 -0.046 0.000 2.141 98 L HA -0.089 4.251 4.340 0.001 0.000 0.209 98 L C 2.676 179.526 176.870 -0.033 0.000 1.094 98 L CA 0.826 55.640 54.840 -0.043 0.000 0.763 98 L CB -0.331 41.697 42.059 -0.052 0.000 0.908 98 L HN 0.190 nan 8.230 nan 0.000 0.437 99 K N 0.286 120.668 120.400 -0.030 0.000 2.057 99 K HA -0.146 4.175 4.320 0.001 0.000 0.206 99 K C 2.021 178.609 176.600 -0.020 0.000 1.050 99 K CA 1.318 57.591 56.287 -0.024 0.000 0.935 99 K CB 0.053 32.540 32.500 -0.021 0.000 0.715 99 K HN 0.074 nan 8.250 nan 0.000 0.439 100 V N 1.870 121.772 119.914 -0.021 0.000 2.343 100 V HA -0.256 3.864 4.120 0.001 0.000 0.247 100 V C 2.326 178.411 176.094 -0.016 0.000 1.051 100 V CA 1.543 63.832 62.300 -0.017 0.000 1.036 100 V CB -0.459 31.353 31.823 -0.018 0.000 0.654 100 V HN 0.365 nan 8.190 nan 0.000 0.451 101 L N 1.006 122.217 121.223 -0.020 0.000 2.017 101 L HA -0.081 4.259 4.340 0.001 0.000 0.208 101 L C 2.479 179.340 176.870 -0.015 0.000 1.073 101 L CA 2.434 57.263 54.840 -0.018 0.000 0.745 101 L CB -1.056 40.990 42.059 -0.022 0.000 0.894 101 L HN 0.211 nan 8.230 nan 0.000 0.432 102 A N -1.067 121.742 122.820 -0.017 0.000 1.908 102 A HA -0.293 4.028 4.320 0.001 0.000 0.218 102 A C 2.203 179.780 177.584 -0.011 0.000 1.181 102 A CA 2.017 54.045 52.037 -0.015 0.000 0.627 102 A CB -0.665 18.324 19.000 -0.018 0.000 0.818 102 A HN 0.684 nan 8.150 nan 0.000 0.445 103 Q N -1.176 118.617 119.800 -0.011 0.000 2.084 103 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 103 Q C 2.378 178.374 176.000 -0.006 0.000 0.978 103 Q CA 1.727 57.525 55.803 -0.008 0.000 0.844 103 Q CB -0.194 28.539 28.738 -0.009 0.000 0.898 103 Q HN 0.723 nan 8.270 nan 0.000 0.426 104 R N 0.751 121.247 120.500 -0.007 0.000 2.073 104 R HA -0.123 4.218 4.340 0.001 0.000 0.234 104 R C 2.097 178.396 176.300 -0.002 0.000 1.134 104 R CA 1.087 57.184 56.100 -0.004 0.000 0.952 104 R CB -0.197 30.100 30.300 -0.005 0.000 0.850 104 R HN 0.224 nan 8.270 nan 0.000 0.433 105 L N 0.966 122.187 121.223 -0.003 0.000 2.191 105 L HA -0.130 4.210 4.340 0.001 0.000 0.212 105 L C 2.417 179.287 176.870 0.001 0.000 1.103 105 L CA 1.469 56.308 54.840 -0.001 0.000 0.769 105 L CB -0.441 41.616 42.059 -0.003 0.000 0.908 105 L HN 0.384 nan 8.230 nan 0.000 0.438 106 S N -0.934 114.765 115.700 -0.001 0.000 2.522 106 S HA -0.020 4.450 4.470 0.001 0.000 0.227 106 S C 1.677 176.278 174.600 0.002 0.000 0.986 106 S CA 0.206 58.407 58.200 0.000 0.000 0.929 106 S CB -0.014 63.186 63.200 -0.001 0.000 0.769 106 S HN 0.334 nan 8.310 nan 0.000 0.529 107 R N 1.089 121.590 120.500 0.002 0.000 2.546 107 R HA 0.352 4.692 4.340 0.001 0.000 0.320 107 R C -0.465 175.838 176.300 0.006 0.000 1.021 107 R CA 0.085 56.187 56.100 0.003 0.000 1.088 107 R CB 0.244 30.544 30.300 0.001 0.000 1.278 107 R HN 0.325 nan 8.270 nan 0.000 0.557 108 T N 0.342 114.901 114.554 0.008 0.000 2.885 108 T HA 0.221 4.571 4.350 0.001 0.000 0.285 108 T C 0.157 174.867 174.700 0.017 0.000 1.019 108 T CA -0.535 61.572 62.100 0.012 0.000 1.010 108 T CB 2.156 71.031 68.868 0.012 0.000 1.022 108 T HN 0.071 nan 8.240 nan 0.000 0.466 109 N N 3.011 121.725 118.700 0.023 0.000 3.103 109 N HA 0.149 4.889 4.740 0.001 0.000 0.305 109 N C 0.344 175.879 175.510 0.042 0.000 1.232 109 N CA -0.354 52.715 53.050 0.031 0.000 1.190 109 N CB -0.256 38.250 38.487 0.033 0.000 1.461 109 N HN 0.553 nan 8.380 nan 0.000 0.538 110 I N -1.571 119.017 120.570 0.031 0.000 2.720 110 I HA 0.141 4.311 4.170 0.001 0.000 0.287 110 I C 0.907 177.042 176.117 0.029 0.000 1.090 110 I CA -0.474 60.843 61.300 0.028 0.000 1.384 110 I CB 1.621 39.629 38.000 0.013 0.000 1.420 110 I HN 0.324 nan 8.210 nan 0.000 0.575 111 Q N 3.353 123.163 119.800 0.016 0.000 2.548 111 Q HA 0.186 4.527 4.340 0.001 0.000 0.230 111 Q C 0.030 176.017 176.000 -0.021 0.000 0.899 111 Q CA 0.443 56.248 55.803 0.002 0.000 0.936 111 Q CB 0.592 29.317 28.738 -0.022 0.000 1.114 111 Q HN 0.948 nan 8.270 nan 0.000 0.606 112 S N -0.828 114.850 115.700 -0.037 0.000 2.564 112 S HA 0.674 5.144 4.470 0.001 0.000 0.274 112 S C -1.051 173.534 174.600 -0.026 0.000 1.124 112 S CA -0.836 57.344 58.200 -0.034 0.000 0.869 112 S CB 2.229 65.397 63.200 -0.053 0.000 1.105 112 S HN 0.014 nan 8.310 nan 0.000 0.472 113 V N 2.313 122.217 119.914 -0.016 0.000 2.385 113 V HA 0.568 4.689 4.120 0.001 0.000 0.277 113 V C -0.347 175.743 176.094 -0.006 0.000 1.012 113 V CA -0.535 61.758 62.300 -0.010 0.000 0.832 113 V CB 0.895 32.714 31.823 -0.007 0.000 1.028 113 V HN 0.952 nan 8.190 nan 0.000 0.436 114 R N 4.706 125.203 120.500 -0.006 0.000 2.229 114 R HA 0.623 4.963 4.340 0.001 0.000 0.332 114 R C -1.265 175.040 176.300 0.009 0.000 0.989 114 R CA -0.231 55.868 56.100 -0.000 0.000 0.842 114 R CB 1.325 31.622 30.300 -0.005 0.000 1.119 114 R HN 0.378 nan 8.270 nan 0.000 0.456 115 V N 5.100 125.022 119.914 0.013 0.000 2.406 115 V HA 0.325 4.445 4.120 0.001 0.000 0.272 115 V C -0.012 176.091 176.094 0.015 0.000 1.043 115 V CA -0.421 61.891 62.300 0.021 0.000 0.915 115 V CB 1.132 32.967 31.823 0.021 0.000 0.988 115 V HN 0.799 nan 8.190 nan 0.000 0.466 116 E N 3.178 123.392 120.200 0.023 0.000 2.187 116 E HA 0.601 4.951 4.350 0.001 0.000 0.268 116 E C 0.064 176.622 176.600 -0.070 0.000 0.896 116 E CA -0.571 55.800 56.400 -0.048 0.000 0.766 116 E CB 2.292 31.977 29.700 -0.024 0.000 1.142 116 E HN 0.792 nan 8.360 nan 0.000 0.408 117 G N 2.233 110.938 108.800 -0.158 0.000 2.348 117 G HA2 0.426 4.386 3.960 0.001 0.000 0.312 117 G HA3 0.426 4.386 3.960 0.001 0.000 0.312 117 G C -0.968 173.768 174.900 -0.272 0.000 1.126 117 G CA -0.234 44.812 45.100 -0.089 0.000 0.865 117 G HN 0.461 nan 8.290 nan 0.000 0.474 118 H N -0.336 118.761 119.070 0.044 0.000 2.690 118 H HA 0.707 5.263 4.556 0.000 0.000 0.368 118 H C 0.365 175.725 175.328 0.053 0.000 1.150 118 H CA -0.392 55.681 56.048 0.042 0.000 1.174 118 H CB 2.437 32.223 29.762 0.040 0.000 1.684 118 H HN 0.719 nan 8.280 nan 0.000 0.538 119 T N -1.327 113.334 114.554 0.178 0.000 2.887 119 T HA 0.431 4.781 4.350 0.001 0.000 0.292 119 T C -0.366 174.435 174.700 0.169 0.000 1.087 119 T CA -1.140 61.048 62.100 0.146 0.000 1.009 119 T CB 1.689 70.623 68.868 0.110 0.000 1.203 119 T HN 0.602 nan 8.240 nan 0.000 0.518 120 D N -0.079 120.428 120.400 0.179 0.000 2.478 120 D HA 0.229 4.870 4.640 0.001 0.000 0.269 120 D C 1.018 177.501 176.300 0.305 0.000 1.232 120 D CA -1.207 52.938 54.000 0.243 0.000 1.059 120 D CB 0.027 40.980 40.800 0.255 0.000 1.104 120 D HN 0.682 nan 8.370 nan 0.000 0.566 121 F N -2.055 117.931 119.950 0.061 0.000 2.802 121 F HA 0.178 4.706 4.527 0.003 0.000 0.300 121 F C 1.053 176.887 175.800 0.057 0.000 1.168 121 F CA -0.489 57.544 58.000 0.056 0.000 1.433 121 F CB -0.189 38.835 39.000 0.041 0.000 1.115 121 F HN -0.105 nan 8.300 nan 0.000 0.582 122 M N 2.891 122.321 119.600 -0.284 0.000 3.520 122 M HA 0.301 4.782 4.480 0.001 0.000 0.188 122 M C 0.327 176.541 176.300 -0.143 0.000 1.400 122 M CA 0.389 55.468 55.300 -0.368 0.000 1.553 122 M CB -1.502 30.952 32.600 -0.243 0.000 1.333 122 M HN 0.425 nan 8.290 nan 0.000 0.452 123 G N -0.236 108.525 108.800 -0.065 0.000 2.519 123 G HA2 0.361 4.321 3.960 0.001 0.000 0.292 123 G HA3 0.361 4.321 3.960 0.001 0.000 0.292 123 G C -0.764 174.180 174.900 0.074 0.000 1.507 123 G CA -0.717 44.398 45.100 0.025 0.000 0.806 123 G HN 0.344 nan 8.290 nan 0.000 0.523 124 S N 0.007 115.757 115.700 0.083 0.000 2.600 124 S HA 0.251 4.721 4.470 0.001 0.000 0.265 124 S C 0.734 175.404 174.600 0.116 0.000 1.325 124 S CA 0.483 58.732 58.200 0.082 0.000 1.002 124 S CB 1.278 64.518 63.200 0.066 0.000 0.921 124 S HN 0.453 nan 8.310 nan 0.000 0.554 125 D N 0.965 121.412 120.400 0.078 0.000 2.116 125 D HA -0.135 4.505 4.640 0.001 0.000 0.193 125 D C 1.789 178.123 176.300 0.057 0.000 0.998 125 D CA 1.684 55.722 54.000 0.064 0.000 0.836 125 D CB -0.283 40.544 40.800 0.045 0.000 0.951 125 D HN 0.753 nan 8.370 nan 0.000 0.449 126 K N -0.614 119.822 120.400 0.061 0.000 2.026 126 K HA -0.213 4.108 4.320 0.001 0.000 0.208 126 K C 2.337 178.971 176.600 0.056 0.000 1.048 126 K CA 0.995 57.310 56.287 0.047 0.000 0.929 126 K CB -0.327 32.203 32.500 0.050 0.000 0.713 126 K HN 0.145 nan 8.250 nan 0.000 0.439 127 Y N 1.986 122.279 120.300 -0.011 0.000 2.145 127 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 127 Y C 1.851 177.744 175.900 -0.011 0.000 1.145 127 Y CA 2.009 60.100 58.100 -0.014 0.000 1.148 127 Y CB -0.330 38.120 38.460 -0.017 0.000 0.981 127 Y HN 0.215 nan 8.280 nan 0.000 0.507 128 N N 0.127 118.836 118.700 0.016 0.000 2.120 128 N HA -0.194 4.547 4.740 0.001 0.000 0.188 128 N C 1.875 177.318 175.510 -0.112 0.000 1.024 128 N CA 1.333 54.349 53.050 -0.058 0.000 0.852 128 N CB -0.571 37.960 38.487 0.073 0.000 1.003 128 N HN 0.465 nan 8.380 nan 0.000 0.424 129 Q N 0.902 120.660 119.800 -0.070 0.000 2.079 129 Q HA 0.025 4.365 4.340 0.001 0.000 0.200 129 Q C 1.758 177.692 176.000 -0.110 0.000 0.974 129 Q CA 1.361 57.120 55.803 -0.073 0.000 0.840 129 Q CB -0.186 28.528 28.738 -0.041 0.000 0.898 129 Q HN 0.327 nan 8.270 nan 0.000 0.430 130 A N 0.779 123.514 122.820 -0.142 0.000 1.898 130 A HA -0.154 4.167 4.320 0.001 0.000 0.216 130 A C 2.102 179.562 177.584 -0.205 0.000 1.181 130 A CA 1.360 53.303 52.037 -0.156 0.000 0.620 130 A CB -0.730 18.182 19.000 -0.147 0.000 0.819 130 A HN 0.409 nan 8.150 nan 0.000 0.442 131 L N 0.887 121.911 121.223 -0.331 0.000 2.017 131 L HA -0.141 4.200 4.340 0.001 0.000 0.208 131 L C 2.737 179.489 176.870 -0.196 0.000 1.073 131 L CA 2.911 57.552 54.840 -0.332 0.000 0.745 131 L CB -0.689 41.060 42.059 -0.516 0.000 0.894 131 L HN 0.487 nan 8.230 nan 0.000 0.432 132 S N -1.474 114.134 115.700 -0.154 0.000 2.402 132 S HA -0.246 4.224 4.470 0.001 0.000 0.229 132 S C 1.958 176.519 174.600 -0.064 0.000 1.021 132 S CA 1.182 59.331 58.200 -0.086 0.000 0.974 132 S CB -0.714 62.436 63.200 -0.084 0.000 0.800 132 S HN 0.674 nan 8.310 nan 0.000 0.484 133 E N 1.272 121.428 120.200 -0.074 0.000 2.072 133 E HA -0.170 4.181 4.350 0.001 0.000 0.191 133 E C 2.298 178.902 176.600 0.008 0.000 0.985 133 E CA 0.870 57.248 56.400 -0.037 0.000 0.801 133 E CB -0.108 29.559 29.700 -0.055 0.000 0.750 133 E HN 0.469 nan 8.360 nan 0.000 0.452 134 R N 1.041 121.522 120.500 -0.030 0.000 2.073 134 R HA -0.070 4.271 4.340 0.001 0.000 0.234 134 R C 2.167 178.491 176.300 0.040 0.000 1.134 134 R CA 1.784 57.891 56.100 0.012 0.000 0.952 134 R CB -0.294 29.964 30.300 -0.071 0.000 0.850 134 R HN 0.095 nan 8.270 nan 0.000 0.433 135 R N -0.334 120.139 120.500 -0.045 0.000 2.096 135 R HA -0.003 4.338 4.340 0.001 0.000 0.235 135 R C 2.251 178.641 176.300 0.149 0.000 1.127 135 R CA 1.349 57.447 56.100 -0.004 0.000 0.968 135 R CB -0.401 29.886 30.300 -0.021 0.000 0.861 135 R HN 0.340 nan 8.270 nan 0.000 0.440 136 A N 0.392 123.272 122.820 0.098 0.000 1.898 136 A HA -0.211 4.109 4.320 0.001 0.000 0.216 136 A C 1.966 179.609 177.584 0.099 0.000 1.181 136 A CA 1.124 53.215 52.037 0.089 0.000 0.620 136 A CB -0.685 18.343 19.000 0.046 0.000 0.819 136 A HN 0.462 nan 8.150 nan 0.000 0.442 137 Y N 0.755 121.060 120.300 0.009 0.000 2.181 137 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 137 Y C 2.244 178.161 175.900 0.028 0.000 1.146 137 Y CA 1.865 59.969 58.100 0.006 0.000 1.164 137 Y CB -0.504 37.948 38.460 -0.013 0.000 0.982 137 Y HN 0.048 nan 8.280 nan 0.000 0.515 138 V N -0.728 119.107 119.914 -0.132 0.000 2.343 138 V HA -0.305 3.815 4.120 0.001 0.000 0.247 138 V C 2.376 178.402 176.094 -0.113 0.000 1.051 138 V CA 1.775 63.972 62.300 -0.171 0.000 1.036 138 V CB -0.800 31.064 31.823 0.068 0.000 0.654 138 V HN 0.375 nan 8.190 nan 0.000 0.451 139 V N 0.069 119.980 119.914 -0.006 0.000 2.379 139 V HA -0.188 3.933 4.120 0.001 0.000 0.245 139 V C 2.666 178.719 176.094 -0.069 0.000 1.044 139 V CA 1.830 64.121 62.300 -0.016 0.000 1.036 139 V CB -0.981 30.857 31.823 0.025 0.000 0.664 139 V HN 0.551 nan 8.190 nan 0.000 0.453 140 A N 0.367 123.137 122.820 -0.085 0.000 1.902 140 A HA -0.279 4.041 4.320 0.001 0.000 0.217 140 A C 2.207 179.707 177.584 -0.140 0.000 1.181 140 A CA 2.053 54.041 52.037 -0.082 0.000 0.623 140 A CB -0.849 18.130 19.000 -0.036 0.000 0.818 140 A HN 0.626 nan 8.150 nan 0.000 0.443 141 N N 0.154 118.676 118.700 -0.296 0.000 2.166 141 N HA -0.210 4.530 4.740 0.001 0.000 0.186 141 N C 1.741 177.154 175.510 -0.162 0.000 1.019 141 N CA 1.464 54.332 53.050 -0.303 0.000 0.856 141 N CB -0.349 37.786 38.487 -0.586 0.000 0.993 141 N HN 0.613 nan 8.380 nan 0.000 0.426 142 N N 1.298 119.917 118.700 -0.135 0.000 2.142 142 N HA -0.116 4.625 4.740 0.001 0.000 0.186 142 N C 2.078 177.553 175.510 -0.059 0.000 1.023 142 N CA 0.680 53.683 53.050 -0.079 0.000 0.852 142 N CB -0.182 38.269 38.487 -0.062 0.000 0.998 142 N HN 0.306 nan 8.380 nan 0.000 0.424 143 L N 0.608 121.796 121.223 -0.058 0.000 2.046 143 L HA -0.132 4.209 4.340 0.001 0.000 0.208 143 L C 2.550 179.400 176.870 -0.033 0.000 1.077 143 L CA 0.781 55.597 54.840 -0.040 0.000 0.747 143 L CB -0.440 41.599 42.059 -0.034 0.000 0.896 143 L HN -0.005 nan 8.230 nan 0.000 0.432 144 V N -0.131 119.759 119.914 -0.040 0.000 2.343 144 V HA -0.266 3.854 4.120 0.001 0.000 0.247 144 V C 2.696 178.775 176.094 -0.024 0.000 1.051 144 V CA 1.996 64.280 62.300 -0.027 0.000 1.036 144 V CB -0.491 31.316 31.823 -0.025 0.000 0.654 144 V HN 0.653 nan 8.190 nan 0.000 0.451 145 S N 0.193 115.873 115.700 -0.033 0.000 2.469 145 S HA -0.131 4.340 4.470 0.001 0.000 0.238 145 S C 1.401 175.989 174.600 -0.019 0.000 0.998 145 S CA 1.338 59.523 58.200 -0.024 0.000 0.957 145 S CB -0.422 62.761 63.200 -0.030 0.000 0.764 145 S HN 0.636 nan 8.310 nan 0.000 0.514 146 N N 0.811 119.499 118.700 -0.021 0.000 2.251 146 N HA 0.291 5.031 4.740 0.001 0.000 0.217 146 N C 1.060 176.562 175.510 -0.013 0.000 1.124 146 N CA 0.688 53.727 53.050 -0.017 0.000 0.843 146 N CB 0.860 39.334 38.487 -0.020 0.000 1.024 146 N HN 0.662 nan 8.380 nan 0.000 0.501 147 G N -0.533 108.260 108.800 -0.011 0.000 2.253 147 G HA2 -0.255 3.705 3.960 0.001 0.000 0.209 147 G HA3 -0.255 3.705 3.960 0.001 0.000 0.209 147 G C 0.020 174.916 174.900 -0.006 0.000 0.997 147 G CA -0.237 44.859 45.100 -0.007 0.000 0.640 147 G HN 0.150 nan 8.290 nan 0.000 0.496 148 V N 3.255 123.164 119.914 -0.009 0.000 2.529 148 V HA 0.323 4.443 4.120 0.001 0.000 0.292 148 V C -1.423 174.669 176.094 -0.004 0.000 1.028 148 V CA -0.604 61.692 62.300 -0.007 0.000 1.074 148 V CB 0.807 32.624 31.823 -0.010 0.000 0.958 148 V HN 0.207 nan 8.190 nan 0.000 0.481 149 P HA 0.056 nan 4.420 nan 0.000 0.263 149 P C 0.970 178.273 177.300 0.005 0.000 1.195 149 P CA 0.078 63.180 63.100 0.003 0.000 0.762 149 P CB 0.650 32.352 31.700 0.004 0.000 0.799 150 V N 2.921 122.839 119.914 0.008 0.000 2.469 150 V HA -0.266 3.855 4.120 0.001 0.000 0.251 150 V C 2.262 178.364 176.094 0.012 0.000 1.064 150 V CA 2.606 64.914 62.300 0.013 0.000 1.066 150 V CB -1.303 30.531 31.823 0.018 0.000 0.667 150 V HN 0.691 nan 8.190 nan 0.000 0.461 151 S N 0.715 116.421 115.700 0.010 0.000 2.400 151 S HA -0.223 4.247 4.470 0.001 0.000 0.232 151 S C 1.863 176.467 174.600 0.006 0.000 1.025 151 S CA 1.416 59.621 58.200 0.008 0.000 0.993 151 S CB -0.374 62.831 63.200 0.008 0.000 0.808 151 S HN 0.680 nan 8.310 nan 0.000 0.478 152 R N -0.339 120.164 120.500 0.005 0.000 2.397 152 R HA 0.512 4.852 4.340 0.001 0.000 0.241 152 R C 0.135 176.435 176.300 -0.000 0.000 0.914 152 R CA -0.132 55.969 56.100 0.001 0.000 1.071 152 R CB 0.268 30.568 30.300 0.000 0.000 1.116 152 R HN 0.420 nan 8.270 nan 0.000 0.524 153 I N 1.197 121.770 120.570 0.005 0.000 2.577 153 I HA 0.228 4.398 4.170 0.001 0.000 0.305 153 I C -0.421 175.705 176.117 0.015 0.000 0.986 153 I CA -0.374 60.929 61.300 0.006 0.000 1.189 153 I CB 1.529 39.532 38.000 0.006 0.000 1.355 153 I HN 0.033 nan 8.210 nan 0.000 0.476 154 S N 5.087 120.796 115.700 0.016 0.000 2.579 154 S HA 0.894 5.364 4.470 0.001 0.000 0.272 154 S C -1.117 173.501 174.600 0.031 0.000 1.141 154 S CA -0.756 57.458 58.200 0.024 0.000 0.843 154 S CB 1.850 65.056 63.200 0.010 0.000 1.122 154 S HN 0.876 nan 8.310 nan 0.000 0.468 155 A N 1.069 123.917 122.820 0.046 0.000 2.385 155 A HA 0.773 5.094 4.320 0.001 0.000 0.290 155 A C -0.460 177.142 177.584 0.030 0.000 1.094 155 A CA -0.600 51.469 52.037 0.055 0.000 0.729 155 A CB 0.934 20.007 19.000 0.123 0.000 1.194 155 A HN 2.003 nan 8.150 nan 0.000 0.442 156 V N -0.027 119.887 119.914 -0.001 0.000 2.823 156 V HA 0.983 5.103 4.120 0.001 0.000 0.312 156 V C 0.201 176.258 176.094 -0.061 0.000 1.072 156 V CA -0.274 62.009 62.300 -0.028 0.000 0.937 156 V CB 1.712 33.514 31.823 -0.036 0.000 1.013 156 V HN 1.367 nan 8.190 nan 0.000 0.430 157 G N 2.418 111.177 108.800 -0.068 0.000 2.377 157 G HA2 0.563 4.523 3.960 0.001 0.000 0.316 157 G HA3 0.563 4.523 3.960 0.001 0.000 0.316 157 G C 0.003 174.835 174.900 -0.113 0.000 1.115 157 G CA -0.594 44.448 45.100 -0.095 0.000 0.952 157 G HN 0.870 nan 8.290 nan 0.000 0.441 158 L N 2.958 124.068 121.223 -0.188 0.000 2.607 158 L HA 0.213 4.554 4.340 0.001 0.000 0.228 158 L C 2.038 178.862 176.870 -0.077 0.000 1.123 158 L CA 0.311 55.057 54.840 -0.156 0.000 0.890 158 L CB -0.526 41.373 42.059 -0.267 0.000 1.103 158 L HN 0.819 nan 8.230 nan 0.000 0.468 159 G N 2.376 111.134 108.800 -0.069 0.000 2.652 159 G HA2 -0.393 3.568 3.960 0.001 0.000 0.318 159 G HA3 -0.393 3.568 3.960 0.001 0.000 0.318 159 G C 0.815 175.754 174.900 0.065 0.000 1.295 159 G CA 0.711 45.810 45.100 -0.002 0.000 0.999 159 G HN 0.506 nan 8.290 nan 0.000 0.548 160 E N 1.073 121.328 120.200 0.093 0.000 2.463 160 E HA 0.132 4.482 4.350 0.001 0.000 0.193 160 E C 2.181 178.849 176.600 0.113 0.000 1.041 160 E CA 1.358 57.837 56.400 0.131 0.000 0.879 160 E CB -0.516 29.281 29.700 0.162 0.000 0.997 160 E HN 0.963 nan 8.360 nan 0.000 0.478 161 S N 0.692 116.447 115.700 0.090 0.000 2.420 161 S HA -0.218 4.253 4.470 0.001 0.000 0.237 161 S C 1.516 176.166 174.600 0.083 0.000 1.023 161 S CA 1.204 59.448 58.200 0.074 0.000 0.991 161 S CB -0.366 62.864 63.200 0.051 0.000 0.792 161 S HN 0.374 nan 8.310 nan 0.000 0.488 162 Q N 0.618 120.495 119.800 0.127 0.000 2.135 162 Q HA 0.546 4.886 4.340 0.001 0.000 0.231 162 Q C -0.040 175.998 176.000 0.063 0.000 0.817 162 Q CA -0.138 55.725 55.803 0.100 0.000 1.073 162 Q CB 1.075 29.896 28.738 0.139 0.000 1.176 162 Q HN 0.639 nan 8.270 nan 0.000 0.478 163 A N 0.957 123.820 122.820 0.072 0.000 2.540 163 A HA -0.008 4.313 4.320 0.001 0.000 0.239 163 A C 0.808 178.387 177.584 -0.008 0.000 1.061 163 A CA 0.387 52.450 52.037 0.043 0.000 0.758 163 A CB 0.352 19.393 19.000 0.068 0.000 0.991 163 A HN 0.249 nan 8.150 nan 0.000 0.502 164 Q N 1.719 121.504 119.800 -0.025 0.000 2.245 164 Q HA 0.129 4.470 4.340 0.001 0.000 0.236 164 Q C 0.771 176.737 176.000 -0.056 0.000 0.842 164 Q CA 0.211 55.989 55.803 -0.042 0.000 0.945 164 Q CB 0.444 29.158 28.738 -0.041 0.000 1.122 164 Q HN 0.877 nan 8.270 nan 0.000 0.506 165 M N -0.142 119.423 119.600 -0.057 0.000 2.441 165 M HA 0.108 4.588 4.480 0.001 0.000 0.244 165 M C 1.516 177.737 176.300 -0.132 0.000 1.122 165 M CA 0.605 55.867 55.300 -0.063 0.000 1.041 165 M CB -0.606 31.985 32.600 -0.015 0.000 1.438 165 M HN -0.060 nan 8.290 nan 0.000 0.484 166 T N 1.197 115.597 114.554 -0.255 0.000 2.607 166 T HA -0.229 4.122 4.350 0.001 0.000 0.267 166 T C 1.804 176.317 174.700 -0.312 0.000 1.049 166 T CA 2.138 63.933 62.100 -0.508 0.000 1.162 166 T CB -0.188 68.234 68.868 -0.743 0.000 0.863 166 T HN 0.327 nan 8.240 nan 0.000 0.424 167 Q N 1.442 121.121 119.800 -0.202 0.000 2.016 167 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 167 Q C 2.445 178.396 176.000 -0.081 0.000 0.978 167 Q CA 2.248 57.977 55.803 -0.123 0.000 0.833 167 Q CB -0.945 27.741 28.738 -0.088 0.000 0.895 167 Q HN 0.496 nan 8.270 nan 0.000 0.427 168 V N -1.001 118.872 119.914 -0.068 0.000 2.324 168 V HA -0.303 3.817 4.120 0.001 0.000 0.250 168 V C 2.228 178.303 176.094 -0.031 0.000 1.060 168 V CA 2.157 64.432 62.300 -0.041 0.000 1.042 168 V CB -1.442 30.361 31.823 -0.034 0.000 0.650 168 V HN 0.532 nan 8.190 nan 0.000 0.450 169 c N -0.011 118.566 118.600 -0.038 0.000 2.466 169 c HA -0.005 4.565 4.570 0.001 0.000 0.278 169 c C 2.850 176.941 174.090 0.003 0.000 1.288 169 c CA 0.919 57.243 56.329 -0.008 0.000 1.722 169 c CB -1.051 41.465 42.510 0.010 0.000 2.017 169 c HN 0.626 nan 8.230 nan 0.000 0.488 170 E N 1.176 121.365 120.200 -0.019 0.000 2.118 170 E HA -0.161 4.189 4.350 0.001 0.000 0.195 170 E C 2.346 178.949 176.600 0.005 0.000 0.992 170 E CA 1.574 57.978 56.400 0.007 0.000 0.804 170 E CB -0.494 29.198 29.700 -0.014 0.000 0.741 170 E HN 0.674 nan 8.360 nan 0.000 0.458 171 A N 1.369 124.183 122.820 -0.010 0.000 1.855 171 A HA -0.215 4.105 4.320 0.001 0.000 0.215 171 A C 2.149 179.734 177.584 0.002 0.000 1.191 171 A CA 1.663 53.697 52.037 -0.005 0.000 0.613 171 A CB -0.541 18.451 19.000 -0.013 0.000 0.829 171 A HN 0.292 nan 8.150 nan 0.000 0.442 172 E N -0.313 119.888 120.200 0.001 0.000 2.070 172 E HA -0.186 4.165 4.350 0.001 0.000 0.197 172 E C 1.946 178.554 176.600 0.013 0.000 1.004 172 E CA 1.730 58.134 56.400 0.006 0.000 0.805 172 E CB -0.206 29.498 29.700 0.007 0.000 0.744 172 E HN 0.356 nan 8.360 nan 0.000 0.451 173 V N 0.603 120.528 119.914 0.019 0.000 2.307 173 V HA -0.149 3.971 4.120 0.001 0.000 0.245 173 V C 2.256 178.363 176.094 0.021 0.000 1.045 173 V CA 2.091 64.406 62.300 0.025 0.000 1.024 173 V CB -0.424 31.422 31.823 0.037 0.000 0.651 173 V HN 0.426 nan 8.190 nan 0.000 0.449 174 A N -0.535 122.297 122.820 0.020 0.000 2.076 174 A HA -0.245 4.075 4.320 0.001 0.000 0.220 174 A C 2.180 179.771 177.584 0.013 0.000 1.160 174 A CA 1.891 53.939 52.037 0.017 0.000 0.653 174 A CB -0.685 18.324 19.000 0.016 0.000 0.801 174 A HN 0.626 nan 8.150 nan 0.000 0.455 175 K N -0.331 120.075 120.400 0.011 0.000 2.632 175 K HA 0.198 4.518 4.320 0.001 0.000 0.196 175 K C -0.798 175.807 176.600 0.009 0.000 1.023 175 K CA 0.246 56.538 56.287 0.008 0.000 1.098 175 K CB -0.378 32.126 32.500 0.007 0.000 0.862 175 K HN 0.470 nan 8.250 nan 0.000 0.504 176 L N -0.424 120.805 121.223 0.011 0.000 2.487 176 L HA 0.246 4.586 4.340 0.001 0.000 0.261 176 L C 0.221 177.099 176.870 0.012 0.000 1.223 176 L CA -0.632 54.214 54.840 0.011 0.000 0.883 176 L CB 1.685 43.752 42.059 0.012 0.000 1.065 176 L HN 0.054 nan 8.230 nan 0.000 0.488 177 G N 0.413 109.219 108.800 0.010 0.000 3.519 177 G HA2 0.330 4.290 3.960 0.001 0.000 0.269 177 G HA3 0.330 4.290 3.960 0.001 0.000 0.269 177 G C 0.728 175.633 174.900 0.008 0.000 1.028 177 G CA 0.390 45.496 45.100 0.010 0.000 0.809 177 G HN 0.521 nan 8.290 nan 0.000 0.521 178 A N 1.256 124.081 122.820 0.008 0.000 3.030 178 A HA 0.421 4.742 4.320 0.001 0.000 0.273 178 A C 1.218 178.805 177.584 0.006 0.000 1.841 178 A CA 0.125 52.166 52.037 0.006 0.000 1.479 178 A CB -0.761 18.242 19.000 0.006 0.000 1.048 178 A HN 0.454 nan 8.150 nan 0.000 0.612 179 K N -0.425 119.979 120.400 0.006 0.000 3.104 179 K HA -0.155 4.166 4.320 0.001 0.000 0.285 179 K C 0.020 176.624 176.600 0.007 0.000 1.136 179 K CA 0.901 57.191 56.287 0.006 0.000 0.842 179 K CB -1.762 30.740 32.500 0.005 0.000 1.217 179 K HN 0.467 nan 8.250 nan 0.000 0.467 180 V N 1.480 121.399 119.914 0.008 0.000 2.032 180 V HA -0.115 4.006 4.120 0.001 0.000 0.233 180 V C 1.301 177.401 176.094 0.010 0.000 1.578 180 V CA 1.364 63.670 62.300 0.009 0.000 1.560 180 V CB -0.315 31.515 31.823 0.011 0.000 1.556 180 V HN 0.509 nan 8.190 nan 0.000 0.496 181 S N 1.673 117.378 115.700 0.008 0.000 2.632 181 S HA -0.441 4.029 4.470 0.001 0.000 0.259 181 S C 1.563 176.167 174.600 0.007 0.000 1.315 181 S CA 1.931 60.135 58.200 0.007 0.000 1.535 181 S CB -0.793 62.412 63.200 0.008 0.000 1.985 181 S HN 0.956 nan 8.310 nan 0.000 0.699 182 K N -1.385 119.020 120.400 0.009 0.000 3.536 182 K HA -0.395 3.926 4.320 0.001 0.000 0.286 182 K C 1.311 177.917 176.600 0.010 0.000 0.958 182 K CA 1.837 58.129 56.287 0.010 0.000 1.166 182 K CB -1.815 30.689 32.500 0.007 0.000 1.492 182 K HN 0.758 nan 8.250 nan 0.000 0.428 183 A N 0.656 123.481 122.820 0.008 0.000 2.014 183 A HA 0.040 4.361 4.320 0.001 0.000 0.210 183 A C 1.850 179.441 177.584 0.011 0.000 1.188 183 A CA 1.010 53.051 52.037 0.007 0.000 0.731 183 A CB -0.058 18.944 19.000 0.003 0.000 0.858 183 A HN 0.269 nan 8.150 nan 0.000 0.464 184 K N 0.445 120.853 120.400 0.013 0.000 2.288 184 K HA -0.051 4.270 4.320 0.001 0.000 0.201 184 K C 1.616 178.229 176.600 0.022 0.000 1.048 184 K CA 1.108 57.405 56.287 0.017 0.000 0.956 184 K CB -0.085 32.424 32.500 0.015 0.000 0.746 184 K HN 0.404 nan 8.250 nan 0.000 0.461 185 K N 0.154 120.567 120.400 0.021 0.000 2.097 185 K HA -0.160 4.161 4.320 0.001 0.000 0.205 185 K C 2.228 178.849 176.600 0.035 0.000 1.050 185 K CA 1.248 57.551 56.287 0.027 0.000 0.938 185 K CB -0.064 32.451 32.500 0.025 0.000 0.718 185 K HN 0.107 nan 8.250 nan 0.000 0.442 186 R N 1.587 122.105 120.500 0.029 0.000 2.090 186 R HA -0.096 4.244 4.340 0.001 0.000 0.228 186 R C 1.750 178.071 176.300 0.036 0.000 1.110 186 R CA 1.252 57.371 56.100 0.031 0.000 0.973 186 R CB 0.128 30.437 30.300 0.015 0.000 0.869 186 R HN 0.196 nan 8.270 nan 0.000 0.440 187 E N 0.180 120.399 120.200 0.031 0.000 2.051 187 E HA -0.199 4.152 4.350 0.001 0.000 0.192 187 E C 1.965 178.594 176.600 0.047 0.000 0.991 187 E CA 1.272 57.695 56.400 0.038 0.000 0.799 187 E CB -0.140 29.579 29.700 0.032 0.000 0.748 187 E HN 0.466 nan 8.360 nan 0.000 0.449 188 A N 1.290 124.136 122.820 0.043 0.000 1.933 188 A HA -0.182 4.139 4.320 0.001 0.000 0.218 188 A C 2.174 179.792 177.584 0.057 0.000 1.175 188 A CA 1.098 53.162 52.037 0.045 0.000 0.628 188 A CB -0.528 18.494 19.000 0.037 0.000 0.814 188 A HN 0.222 nan 8.150 nan 0.000 0.444 189 L N 0.080 121.343 121.223 0.067 0.000 1.994 189 L HA -0.119 4.221 4.340 0.001 0.000 0.208 189 L C 2.251 179.188 176.870 0.111 0.000 1.071 189 L CA 1.885 56.784 54.840 0.098 0.000 0.745 189 L CB -0.425 41.706 42.059 0.120 0.000 0.892 189 L HN 0.439 nan 8.230 nan 0.000 0.431 190 I N -0.382 120.243 120.570 0.091 0.000 2.286 190 I HA -0.296 3.874 4.170 0.001 0.000 0.248 190 I C 2.536 178.705 176.117 0.088 0.000 1.115 190 I CA 1.159 62.514 61.300 0.091 0.000 1.392 190 I CB -0.665 37.377 38.000 0.070 0.000 1.065 190 I HN 0.396 nan 8.210 nan 0.000 0.418 191 A N -0.360 122.505 122.820 0.075 0.000 1.897 191 A HA -0.244 4.077 4.320 0.001 0.000 0.215 191 A C 2.512 180.130 177.584 0.056 0.000 1.181 191 A CA 1.573 53.648 52.037 0.064 0.000 0.620 191 A CB -1.204 17.830 19.000 0.057 0.000 0.821 191 A HN 0.595 nan 8.150 nan 0.000 0.443 192 c N 0.496 119.131 118.600 0.059 0.000 2.425 192 c HA -0.007 4.563 4.570 0.001 0.000 0.277 192 c C 2.328 176.449 174.090 0.052 0.000 1.280 192 c CA 0.948 57.306 56.329 0.048 0.000 1.744 192 c CB -1.272 41.266 42.510 0.046 0.000 1.989 192 c HN 0.658 nan 8.230 nan 0.000 0.491 193 I N -0.661 119.959 120.570 0.083 0.000 3.735 193 I HA 0.122 4.292 4.170 0.001 0.000 0.310 193 I C 2.061 178.229 176.117 0.084 0.000 1.270 193 I CA 0.729 62.085 61.300 0.094 0.000 1.207 193 I CB -0.784 37.322 38.000 0.178 0.000 1.013 193 I HN 0.283 nan 8.210 nan 0.000 0.452 194 E N 3.151 123.390 120.200 0.065 0.000 2.130 194 E HA -0.188 4.163 4.350 0.001 0.000 0.196 194 E C -0.565 176.058 176.600 0.039 0.000 0.998 194 E CA 1.873 58.304 56.400 0.052 0.000 0.806 194 E CB -1.171 28.549 29.700 0.034 0.000 0.738 194 E HN 0.404 nan 8.360 nan 0.000 0.459 195 P HA -0.088 nan 4.420 nan 0.000 0.221 195 P C 0.558 177.864 177.300 0.009 0.000 1.145 195 P CA 1.267 64.371 63.100 0.007 0.000 0.795 195 P CB -0.058 31.638 31.700 -0.006 0.000 0.775 196 D N -1.256 119.166 120.400 0.037 0.000 2.355 196 D HA 0.005 4.645 4.640 0.001 0.000 0.218 196 D C 0.562 176.923 176.300 0.100 0.000 1.004 196 D CA 0.530 54.564 54.000 0.057 0.000 0.880 196 D CB -0.052 40.800 40.800 0.088 0.000 0.911 196 D HN 0.226 nan 8.370 nan 0.000 0.528 197 R N 1.404 121.959 120.500 0.092 0.000 2.280 197 R HA 0.427 4.768 4.340 0.001 0.000 0.326 197 R C 0.343 176.704 176.300 0.103 0.000 1.080 197 R CA -0.258 55.909 56.100 0.113 0.000 1.002 197 R CB 0.947 31.310 30.300 0.105 0.000 1.136 197 R HN 0.121 nan 8.270 nan 0.000 0.509 198 R N -0.859 119.723 120.500 0.137 0.000 2.764 198 R HA 0.460 4.801 4.340 0.001 0.000 0.276 198 R C -1.723 174.683 176.300 0.177 0.000 1.021 198 R CA -0.943 55.227 56.100 0.117 0.000 0.870 198 R CB 0.956 31.288 30.300 0.053 0.000 1.293 198 R HN 0.076 nan 8.270 nan 0.000 0.469 199 V N 1.206 121.199 119.914 0.131 0.000 2.531 199 V HA 0.381 4.502 4.120 0.001 0.000 0.301 199 V C -1.235 174.924 176.094 0.108 0.000 1.034 199 V CA -0.745 61.642 62.300 0.144 0.000 0.865 199 V CB 1.833 33.722 31.823 0.110 0.000 0.995 199 V HN 0.652 nan 8.190 nan 0.000 0.424 200 D N 2.963 123.455 120.400 0.154 0.000 2.217 200 D HA 0.509 5.149 4.640 0.001 0.000 0.243 200 D C -0.554 175.786 176.300 0.067 0.000 1.054 200 D CA -0.123 53.936 54.000 0.099 0.000 0.838 200 D CB 2.390 43.271 40.800 0.134 0.000 1.162 200 D HN 0.248 nan 8.370 nan 0.000 0.472 201 V N 3.577 123.510 119.914 0.032 0.000 2.328 201 V HA 0.233 4.353 4.120 0.001 0.000 0.278 201 V C 0.265 176.368 176.094 0.013 0.000 1.021 201 V CA -0.676 61.635 62.300 0.018 0.000 0.838 201 V CB 0.945 32.770 31.823 0.002 0.000 0.999 201 V HN 0.243 nan 8.190 nan 0.000 0.447 202 K N 5.839 126.248 120.400 0.014 0.000 2.263 202 K HA 0.633 4.953 4.320 0.001 0.000 0.272 202 K C -1.000 175.596 176.600 -0.007 0.000 1.033 202 K CA -0.376 55.914 56.287 0.005 0.000 0.884 202 K CB 1.701 34.206 32.500 0.009 0.000 1.107 202 K HN 0.516 nan 8.250 nan 0.000 0.460 203 I N 2.934 123.498 120.570 -0.010 0.000 2.378 203 I HA 0.325 4.496 4.170 0.001 0.000 0.291 203 I C -0.134 175.970 176.117 -0.022 0.000 0.992 203 I CA -0.706 60.586 61.300 -0.014 0.000 1.154 203 I CB 1.608 39.605 38.000 -0.005 0.000 1.315 203 I HN 0.424 nan 8.210 nan 0.000 0.448 204 R N 5.269 125.743 120.500 -0.043 0.000 2.343 204 R HA 0.715 5.056 4.340 0.001 0.000 0.320 204 R C -0.911 175.375 176.300 -0.023 0.000 0.956 204 R CA -0.255 55.803 56.100 -0.070 0.000 0.836 204 R CB 1.323 31.509 30.300 -0.189 0.000 1.151 204 R HN 0.803 nan 8.270 nan 0.000 0.450 205 S N 3.687 119.417 115.700 0.051 0.000 2.632 205 S HA 0.559 5.030 4.470 0.001 0.000 0.289 205 S C -0.465 174.267 174.600 0.221 0.000 1.115 205 S CA -0.948 57.313 58.200 0.101 0.000 0.889 205 S CB 1.266 64.504 63.200 0.062 0.000 1.116 205 S HN 0.420 nan 8.310 nan 0.000 0.486 206 I N 2.024 122.706 120.570 0.188 0.000 2.396 206 I HA 0.359 4.530 4.170 0.001 0.000 0.292 206 I C 0.318 176.469 176.117 0.056 0.000 0.999 206 I CA -0.273 61.114 61.300 0.145 0.000 1.310 206 I CB 1.328 39.381 38.000 0.088 0.000 1.404 206 I HN 0.573 nan 8.210 nan 0.000 0.496 207 V N 0.000 119.920 119.914 0.010 0.000 2.409 207 V HA 0.000 4.120 4.120 0.001 0.000 0.244 207 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 207 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556