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 3bj6_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXTHETDQL YQAVQATRPL LRNITAAVER GTLREGVTVG QRAILEGLSL DATA SEQUENCE TPGATAPQLG AALQXKRQYI SRILQEVQRA GLIERRTNPE HARSHRYWLT DATA SEQUENCE PRGEAIITAI RADEXAKLAL FSEGFSSVEL TAYHKVQLAL TRFFADLAKE DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.523 175.510 0.022 0.000 1.280 -1 N CA 0.000 53.058 53.050 0.013 0.000 0.885 -1 N CB 0.000 38.495 38.487 0.013 0.000 1.341 3 H N 2.267 121.346 119.070 0.015 0.000 2.319 3 H HA 0.023 4.576 4.556 -0.005 0.000 0.297 3 H C 1.832 177.177 175.328 0.029 0.000 1.097 3 H CA 2.603 58.665 56.048 0.023 0.000 1.285 3 H CB 0.007 29.780 29.762 0.019 0.000 1.368 3 H HN 0.455 nan 8.280 nan 0.000 0.495 4 E N -0.782 119.288 120.200 -0.216 0.000 2.072 4 E HA -0.142 4.205 4.350 -0.006 0.000 0.191 4 E C 2.290 178.799 176.600 -0.151 0.000 0.985 4 E CA 1.696 57.945 56.400 -0.251 0.000 0.801 4 E CB -0.077 29.578 29.700 -0.075 0.000 0.750 4 E HN 0.784 nan 8.360 nan 0.000 0.452 5 T N -0.536 113.974 114.554 -0.073 0.000 2.904 5 T HA -0.108 4.239 4.350 -0.006 0.000 0.267 5 T C 1.415 176.127 174.700 0.020 0.000 1.059 5 T CA 1.040 63.127 62.100 -0.022 0.000 1.137 5 T CB -0.117 68.743 68.868 -0.014 0.000 0.879 5 T HN -0.101 nan 8.240 nan 0.000 0.467 6 D N 1.301 121.697 120.400 -0.006 0.000 2.097 6 D HA -0.106 4.530 4.640 -0.006 0.000 0.195 6 D C 2.214 178.548 176.300 0.057 0.000 0.989 6 D CA 1.233 55.264 54.000 0.052 0.000 0.827 6 D CB -0.431 40.393 40.800 0.040 0.000 0.966 6 D HN 0.584 nan 8.370 nan 0.000 0.456 7 Q N -0.234 119.523 119.800 -0.071 0.000 2.050 7 Q HA -0.150 4.187 4.340 -0.006 0.000 0.202 7 Q C 2.185 178.182 176.000 -0.005 0.000 0.980 7 Q CA 0.883 56.644 55.803 -0.071 0.000 0.840 7 Q CB -0.142 28.468 28.738 -0.213 0.000 0.898 7 Q HN 0.182 nan 8.270 nan 0.000 0.424 8 L N 0.026 121.248 121.223 -0.001 0.000 2.046 8 L HA -0.171 4.165 4.340 -0.006 0.000 0.208 8 L C 2.158 179.091 176.870 0.105 0.000 1.077 8 L CA 1.832 56.694 54.840 0.036 0.000 0.747 8 L CB -0.950 41.118 42.059 0.015 0.000 0.896 8 L HN 0.354 nan 8.230 nan 0.000 0.432 9 Y N 0.346 120.652 120.300 0.010 0.000 2.165 9 Y HA -0.330 4.215 4.550 -0.007 0.000 0.286 9 Y C 2.784 178.697 175.900 0.023 0.000 1.155 9 Y CA 2.353 60.471 58.100 0.031 0.000 1.164 9 Y CB -0.432 38.042 38.460 0.025 0.000 0.978 9 Y HN 0.463 nan 8.280 nan 0.000 0.513 10 Q N -0.285 119.497 119.800 -0.030 0.000 2.096 10 Q HA -0.216 4.121 4.340 -0.006 0.000 0.204 10 Q C 2.363 178.300 176.000 -0.105 0.000 0.982 10 Q CA 1.680 57.418 55.803 -0.108 0.000 0.850 10 Q CB -0.362 28.372 28.738 -0.006 0.000 0.901 10 Q HN 0.592 nan 8.270 nan 0.000 0.422 11 A N -0.181 122.616 122.820 -0.039 0.000 1.877 11 A HA -0.145 4.171 4.320 -0.006 0.000 0.216 11 A C 2.208 179.772 177.584 -0.033 0.000 1.186 11 A CA 1.560 53.592 52.037 -0.009 0.000 0.620 11 A CB -0.807 18.214 19.000 0.035 0.000 0.822 11 A HN 0.309 nan 8.150 nan 0.000 0.443 12 V N 0.024 119.912 119.914 -0.044 0.000 2.343 12 V HA -0.321 3.796 4.120 -0.006 0.000 0.247 12 V C 2.611 178.608 176.094 -0.162 0.000 1.051 12 V CA 2.257 64.527 62.300 -0.050 0.000 1.036 12 V CB -0.872 30.979 31.823 0.047 0.000 0.654 12 V HN 0.637 nan 8.190 nan 0.000 0.451 13 Q N -0.503 119.118 119.800 -0.299 0.000 2.226 13 Q HA -0.131 4.206 4.340 -0.006 0.000 0.204 13 Q C 2.235 178.135 176.000 -0.166 0.000 0.975 13 Q CA 1.467 57.084 55.803 -0.309 0.000 0.866 13 Q CB -0.297 28.174 28.738 -0.445 0.000 0.915 13 Q HN 0.691 nan 8.270 nan 0.000 0.440 14 A N 0.152 122.902 122.820 -0.116 0.000 2.168 14 A HA -0.078 4.239 4.320 -0.006 0.000 0.215 14 A C 1.989 179.541 177.584 -0.053 0.000 1.152 14 A CA 1.014 53.011 52.037 -0.067 0.000 0.716 14 A CB -0.334 18.644 19.000 -0.036 0.000 0.794 14 A HN 0.261 nan 8.150 nan 0.000 0.465 15 T N -0.253 114.266 114.554 -0.060 0.000 2.684 15 T HA -0.208 4.139 4.350 -0.006 0.000 0.267 15 T C 2.046 176.714 174.700 -0.054 0.000 1.036 15 T CA 1.646 63.718 62.100 -0.047 0.000 1.148 15 T CB -0.226 68.606 68.868 -0.060 0.000 0.863 15 T HN 0.632 nan 8.240 nan 0.000 0.436 16 R N 1.174 121.633 120.500 -0.068 0.000 2.070 16 R HA -0.076 4.261 4.340 -0.006 0.000 0.232 16 R C -0.601 175.670 176.300 -0.049 0.000 1.138 16 R CA 1.510 57.574 56.100 -0.061 0.000 0.936 16 R CB -1.042 29.218 30.300 -0.066 0.000 0.839 16 R HN 0.322 nan 8.270 nan 0.000 0.429 17 P HA -0.158 nan 4.420 nan 0.000 0.218 17 P C 1.458 178.736 177.300 -0.036 0.000 1.149 17 P CA 0.840 63.917 63.100 -0.037 0.000 0.817 17 P CB -0.169 31.510 31.700 -0.035 0.000 0.785 18 L N -0.226 120.974 121.223 -0.038 0.000 2.013 18 L HA -0.159 4.177 4.340 -0.006 0.000 0.212 18 L C 2.377 179.223 176.870 -0.040 0.000 1.073 18 L CA 1.760 56.576 54.840 -0.040 0.000 0.753 18 L CB -1.778 40.262 42.059 -0.031 0.000 0.890 18 L HN -0.135 nan 8.230 nan 0.000 0.432 19 L N -0.204 120.997 121.223 -0.037 0.000 2.017 19 L HA -0.202 4.135 4.340 -0.006 0.000 0.208 19 L C 2.768 179.618 176.870 -0.034 0.000 1.073 19 L CA 2.117 56.936 54.840 -0.035 0.000 0.745 19 L CB -0.790 41.245 42.059 -0.039 0.000 0.894 19 L HN 0.390 nan 8.230 nan 0.000 0.432 20 R N -0.517 119.963 120.500 -0.033 0.000 2.112 20 R HA -0.230 4.106 4.340 -0.006 0.000 0.242 20 R C 2.054 178.339 176.300 -0.025 0.000 1.137 20 R CA 2.161 58.245 56.100 -0.028 0.000 0.944 20 R CB -0.292 29.992 30.300 -0.027 0.000 0.857 20 R HN 0.471 nan 8.270 nan 0.000 0.435 21 N N 0.350 119.032 118.700 -0.029 0.000 2.142 21 N HA -0.125 4.611 4.740 -0.006 0.000 0.186 21 N C 1.835 177.325 175.510 -0.033 0.000 1.023 21 N CA 1.478 54.510 53.050 -0.029 0.000 0.852 21 N CB -0.235 38.232 38.487 -0.034 0.000 0.998 21 N HN 0.303 nan 8.380 nan 0.000 0.424 22 I N 0.810 121.356 120.570 -0.040 0.000 2.127 22 I HA -0.290 3.877 4.170 -0.006 0.000 0.241 22 I C 1.956 178.057 176.117 -0.026 0.000 1.075 22 I CA 1.242 62.518 61.300 -0.041 0.000 1.334 22 I CB -0.615 37.360 38.000 -0.041 0.000 1.040 22 I HN 0.129 nan 8.210 nan 0.000 0.405 23 T N 0.745 115.286 114.554 -0.021 0.000 2.684 23 T HA -0.205 4.141 4.350 -0.006 0.000 0.267 23 T C 2.040 176.736 174.700 -0.007 0.000 1.036 23 T CA 1.589 63.682 62.100 -0.011 0.000 1.148 23 T CB -0.435 68.425 68.868 -0.012 0.000 0.863 23 T HN 0.497 nan 8.240 nan 0.000 0.436 24 A N 1.391 124.205 122.820 -0.010 0.000 1.902 24 A HA 0.162 4.479 4.320 -0.006 0.000 0.217 24 A C 2.644 180.224 177.584 -0.006 0.000 1.181 24 A CA 1.872 53.906 52.037 -0.006 0.000 0.623 24 A CB -1.106 17.890 19.000 -0.008 0.000 0.818 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 A N -0.606 122.208 122.820 -0.011 0.000 1.873 25 A HA 0.022 4.338 4.320 -0.006 0.000 0.215 25 A C 2.229 179.809 177.584 -0.006 0.000 1.186 25 A CA 1.685 53.716 52.037 -0.010 0.000 0.616 25 A CB -1.007 17.982 19.000 -0.019 0.000 0.823 25 A HN 0.375 nan 8.150 nan 0.000 0.442 26 V N 0.260 120.169 119.914 -0.008 0.000 2.282 26 V HA -0.327 3.789 4.120 -0.006 0.000 0.249 26 V C 2.567 178.663 176.094 0.002 0.000 1.057 26 V CA 2.497 64.796 62.300 -0.003 0.000 1.032 26 V CB -0.759 31.062 31.823 -0.002 0.000 0.645 26 V HN 0.810 nan 8.190 nan 0.000 0.447 27 E N 0.004 120.206 120.200 0.003 0.000 2.118 27 E HA -0.256 4.090 4.350 -0.006 0.000 0.195 27 E C 2.395 178.998 176.600 0.005 0.000 0.992 27 E CA 1.286 57.690 56.400 0.006 0.000 0.804 27 E CB -0.048 29.656 29.700 0.006 0.000 0.741 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 R N -0.531 119.971 120.500 0.004 0.000 2.148 28 R HA -0.050 4.287 4.340 -0.006 0.000 0.227 28 R C 2.390 178.693 176.300 0.005 0.000 1.103 28 R CA 1.004 57.107 56.100 0.004 0.000 0.983 28 R CB -0.278 30.024 30.300 0.004 0.000 0.874 28 R HN 0.239 nan 8.270 nan 0.000 0.451 29 G N 0.890 109.693 108.800 0.005 0.000 2.408 29 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.215 29 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.215 29 G C 1.611 176.515 174.900 0.007 0.000 1.156 29 G CA 1.083 46.187 45.100 0.007 0.000 0.793 29 G HN 0.412 nan 8.290 nan 0.000 0.535 30 T N -0.086 114.472 114.554 0.006 0.000 2.821 30 T HA 0.052 4.399 4.350 -0.006 0.000 0.267 30 T C 2.419 177.122 174.700 0.005 0.000 1.046 30 T CA 0.825 62.929 62.100 0.006 0.000 1.139 30 T CB -0.310 68.561 68.868 0.006 0.000 0.871 30 T HN 0.156 nan 8.240 nan 0.000 0.454 31 L N 0.136 121.361 121.223 0.004 0.000 2.201 31 L HA 0.064 4.401 4.340 -0.006 0.000 0.212 31 L C 3.237 180.109 176.870 0.004 0.000 1.105 31 L CA 1.023 55.865 54.840 0.003 0.000 0.775 31 L CB -0.490 41.571 42.059 0.003 0.000 0.913 31 L HN 0.206 nan 8.230 nan 0.000 0.440 32 R N 0.034 120.537 120.500 0.005 0.000 2.127 32 R HA -0.138 4.198 4.340 -0.006 0.000 0.238 32 R C 1.313 177.616 176.300 0.006 0.000 1.134 32 R CA 0.963 57.066 56.100 0.006 0.000 0.975 32 R CB -0.042 30.262 30.300 0.007 0.000 0.865 32 R HN 0.315 nan 8.270 nan 0.000 0.447 33 E N -0.728 119.475 120.200 0.006 0.000 2.444 33 E HA 0.094 4.441 4.350 -0.006 0.000 0.191 33 E C 0.706 177.308 176.600 0.004 0.000 1.041 33 E CA 0.413 56.816 56.400 0.006 0.000 0.883 33 E CB 1.001 30.705 29.700 0.007 0.000 1.024 33 E HN 0.485 nan 8.360 nan 0.000 0.470 34 G N 1.235 110.036 108.800 0.003 0.000 2.147 34 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.244 34 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.244 34 G C 0.390 175.288 174.900 -0.002 0.000 1.005 34 G CA 0.577 45.677 45.100 0.001 0.000 0.713 34 G HN 0.312 nan 8.290 nan 0.000 0.515 35 V N -2.854 117.059 119.914 -0.002 0.000 3.040 35 V HA 0.970 5.087 4.120 -0.006 0.000 0.312 35 V C 0.471 176.562 176.094 -0.004 0.000 1.115 35 V CA 0.102 62.398 62.300 -0.006 0.000 0.998 35 V CB 1.676 33.495 31.823 -0.006 0.000 1.042 35 V HN 1.203 nan 8.190 nan 0.000 0.433 36 T N -0.443 114.107 114.554 -0.007 0.000 2.824 36 T HA 0.457 4.804 4.350 -0.006 0.000 0.277 36 T C 1.113 175.818 174.700 0.008 0.000 0.975 36 T CA 0.194 62.294 62.100 0.000 0.000 0.966 36 T CB 1.339 70.205 68.868 -0.003 0.000 1.054 36 T HN 0.780 nan 8.240 nan 0.000 0.533 37 V N 1.457 121.384 119.914 0.021 0.000 2.343 37 V HA -0.007 4.109 4.120 -0.006 0.000 0.247 37 V C 2.918 179.042 176.094 0.049 0.000 1.051 37 V CA 2.281 64.600 62.300 0.031 0.000 1.036 37 V CB -1.645 30.200 31.823 0.036 0.000 0.654 37 V HN 1.103 nan 8.190 nan 0.000 0.451 38 G N -0.882 107.960 108.800 0.070 0.000 2.421 38 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.216 38 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.216 38 G C 1.494 176.387 174.900 -0.012 0.000 1.171 38 G CA 0.826 45.980 45.100 0.089 0.000 0.775 38 G HN 0.544 nan 8.290 nan 0.000 0.543 39 Q N -0.340 119.435 119.800 -0.042 0.000 2.061 39 Q HA -0.100 4.237 4.340 -0.006 0.000 0.204 39 Q C 2.609 178.594 176.000 -0.025 0.000 0.984 39 Q CA 1.324 57.096 55.803 -0.051 0.000 0.846 39 Q CB -0.261 28.450 28.738 -0.046 0.000 0.902 39 Q HN 0.443 nan 8.270 nan 0.000 0.421 40 R N 0.639 121.136 120.500 -0.006 0.000 2.103 40 R HA -0.208 4.129 4.340 -0.006 0.000 0.242 40 R C 2.141 178.445 176.300 0.006 0.000 1.142 40 R CA 1.472 57.573 56.100 0.002 0.000 0.960 40 R CB -0.360 29.945 30.300 0.009 0.000 0.858 40 R HN 0.280 nan 8.270 nan 0.000 0.439 41 A N 0.923 123.754 122.820 0.018 0.000 1.908 41 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 41 A C 2.075 179.663 177.584 0.008 0.000 1.181 41 A CA 1.524 53.576 52.037 0.026 0.000 0.627 41 A CB -0.436 18.603 19.000 0.066 0.000 0.818 41 A HN 0.320 nan 8.150 nan 0.000 0.445 42 I N -0.088 120.474 120.570 -0.012 0.000 2.252 42 I HA -0.196 3.970 4.170 -0.006 0.000 0.245 42 I C 2.396 178.492 176.117 -0.034 0.000 1.102 42 I CA 1.009 62.285 61.300 -0.041 0.000 1.385 42 I CB -0.445 37.503 38.000 -0.086 0.000 1.064 42 I HN 0.283 nan 8.210 nan 0.000 0.414 43 L N -0.231 120.978 121.223 -0.023 0.000 2.046 43 L HA -0.241 4.096 4.340 -0.006 0.000 0.208 43 L C 2.509 179.378 176.870 -0.002 0.000 1.077 43 L CA 1.676 56.511 54.840 -0.009 0.000 0.747 43 L CB -0.756 41.303 42.059 -0.001 0.000 0.896 43 L HN 0.346 nan 8.230 nan 0.000 0.432 44 E N 0.451 120.651 120.200 -0.001 0.000 2.077 44 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 44 E C 2.208 178.806 176.600 -0.003 0.000 0.989 44 E CA 1.190 57.592 56.400 0.003 0.000 0.800 44 E CB -0.184 29.519 29.700 0.006 0.000 0.746 44 E HN 0.444 nan 8.360 nan 0.000 0.452 45 G N 1.262 110.057 108.800 -0.009 0.000 2.469 45 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.219 45 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.219 45 G C 1.556 176.437 174.900 -0.031 0.000 1.150 45 G CA 0.883 45.972 45.100 -0.018 0.000 0.763 45 G HN 0.239 nan 8.290 nan 0.000 0.561 46 L N 0.442 121.645 121.223 -0.034 0.000 2.313 46 L HA 0.048 4.384 4.340 -0.006 0.000 0.214 46 L C 3.012 179.864 176.870 -0.030 0.000 1.119 46 L CA 0.787 55.598 54.840 -0.049 0.000 0.809 46 L CB -0.158 41.882 42.059 -0.032 0.000 0.933 46 L HN 0.324 nan 8.230 nan 0.000 0.449 47 S N 0.233 115.929 115.700 -0.006 0.000 2.368 47 S HA -0.088 4.378 4.470 -0.006 0.000 0.224 47 S C 1.948 176.549 174.600 0.003 0.000 1.029 47 S CA 1.075 59.281 58.200 0.010 0.000 0.988 47 S CB -0.041 63.168 63.200 0.015 0.000 0.838 47 S HN 0.316 nan 8.310 nan 0.000 0.462 48 L N 0.653 121.871 121.223 -0.007 0.000 2.109 48 L HA 0.061 4.398 4.340 -0.006 0.000 0.207 48 L C 0.961 177.818 176.870 -0.021 0.000 1.086 48 L CA 1.241 56.076 54.840 -0.008 0.000 0.760 48 L CB -0.393 41.662 42.059 -0.007 0.000 0.910 48 L HN 0.439 nan 8.230 nan 0.000 0.437 49 T N -2.794 111.732 114.554 -0.046 0.000 3.317 49 T HA 0.406 4.752 4.350 -0.006 0.000 0.361 49 T C -2.655 171.952 174.700 -0.156 0.000 1.499 49 T CA -1.846 60.208 62.100 -0.076 0.000 1.529 49 T CB 0.815 69.641 68.868 -0.069 0.000 0.997 49 T HN -0.234 nan 8.240 nan 0.000 0.624 50 P HA 0.330 nan 4.420 nan 0.000 0.265 50 P C 1.264 178.112 177.300 -0.753 0.000 1.193 50 P CA 1.155 64.030 63.100 -0.375 0.000 0.765 50 P CB 0.265 31.921 31.700 -0.074 0.000 0.823 51 G N 1.397 109.267 108.800 -1.550 0.000 2.159 51 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.256 51 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.256 51 G C 0.478 174.967 174.900 -0.684 0.000 0.977 51 G CA -0.027 44.021 45.100 -1.753 0.000 0.652 51 G HN 0.843 nan 8.290 nan 0.000 0.531 52 A N 0.365 122.948 122.820 -0.395 0.000 2.466 52 A HA 0.643 4.959 4.320 -0.006 0.000 0.238 52 A C 1.171 178.734 177.584 -0.034 0.000 1.074 52 A CA 1.286 53.229 52.037 -0.157 0.000 0.774 52 A CB 0.126 19.069 19.000 -0.096 0.000 1.015 52 A HN 1.859 nan 8.150 nan 0.000 0.498 53 T N -1.240 113.325 114.554 0.018 0.000 2.816 53 T HA 0.519 4.866 4.350 -0.006 0.000 0.282 53 T C 1.324 176.109 174.700 0.142 0.000 0.993 53 T CA -0.050 62.120 62.100 0.117 0.000 0.994 53 T CB 1.138 70.040 68.868 0.057 0.000 1.025 53 T HN 1.256 nan 8.240 nan 0.000 0.529 54 A N 1.329 124.273 122.820 0.206 0.000 1.877 54 A HA 0.088 4.404 4.320 -0.006 0.000 0.216 54 A C -0.117 177.494 177.584 0.047 0.000 1.186 54 A CA 1.240 53.331 52.037 0.089 0.000 0.620 54 A CB -2.045 17.019 19.000 0.106 0.000 0.822 54 A HN 0.745 nan 8.150 nan 0.000 0.443 55 P HA -0.174 nan 4.420 nan 0.000 0.215 55 P C 1.485 178.793 177.300 0.014 0.000 1.153 55 P CA 1.501 64.616 63.100 0.026 0.000 0.853 55 P CB -0.125 31.587 31.700 0.020 0.000 0.788 56 Q N -0.803 119.003 119.800 0.011 0.000 2.061 56 Q HA -0.145 4.192 4.340 -0.006 0.000 0.204 56 Q C 2.224 178.221 176.000 -0.005 0.000 0.984 56 Q CA 1.229 57.030 55.803 -0.003 0.000 0.846 56 Q CB -0.764 27.967 28.738 -0.013 0.000 0.902 56 Q HN 0.262 nan 8.270 nan 0.000 0.421 57 L N -0.169 121.051 121.223 -0.004 0.000 2.012 57 L HA -0.180 4.156 4.340 -0.006 0.000 0.210 57 L C 2.421 179.292 176.870 0.001 0.000 1.073 57 L CA 1.243 56.077 54.840 -0.011 0.000 0.748 57 L CB -0.934 41.108 42.059 -0.028 0.000 0.891 57 L HN 0.383 nan 8.230 nan 0.000 0.431 58 G N -0.482 108.324 108.800 0.009 0.000 2.476 58 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.218 58 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.218 58 G C 1.734 176.641 174.900 0.011 0.000 1.164 58 G CA 0.980 46.092 45.100 0.020 0.000 0.768 58 G HN 0.501 nan 8.290 nan 0.000 0.560 59 A N 1.074 123.896 122.820 0.004 0.000 1.877 59 A HA 0.239 4.555 4.320 -0.006 0.000 0.216 59 A C 2.833 180.415 177.584 -0.003 0.000 1.186 59 A CA 2.479 54.515 52.037 -0.001 0.000 0.620 59 A CB -0.834 18.163 19.000 -0.004 0.000 0.822 59 A HN 0.891 nan 8.150 nan 0.000 0.443 60 A N -0.573 122.245 122.820 -0.004 0.000 1.930 60 A HA 0.076 4.392 4.320 -0.006 0.000 0.217 60 A C 1.976 179.559 177.584 -0.002 0.000 1.175 60 A CA 1.392 53.426 52.037 -0.005 0.000 0.627 60 A CB -0.441 18.553 19.000 -0.009 0.000 0.815 60 A HN 0.467 nan 8.150 nan 0.000 0.443 61 L N -1.202 120.023 121.223 0.003 0.000 2.567 61 L HA 0.048 4.385 4.340 -0.006 0.000 0.225 61 L C 0.202 177.073 176.870 0.002 0.000 1.119 61 L CA -0.321 54.525 54.840 0.009 0.000 0.871 61 L CB -0.318 41.757 42.059 0.026 0.000 1.036 61 L HN 0.353 nan 8.230 nan 0.000 0.459 65 R N 1.386 121.919 120.500 0.054 0.000 2.113 65 R HA -0.276 4.060 4.340 -0.006 0.000 0.244 65 R C 1.306 177.641 176.300 0.059 0.000 1.142 65 R CA 2.295 58.425 56.100 0.050 0.000 0.953 65 R CB 0.010 30.332 30.300 0.037 0.000 0.860 65 R HN 0.562 nan 8.270 nan 0.000 0.438 66 Q N -0.805 119.035 119.800 0.068 0.000 2.135 66 Q HA -0.189 4.148 4.340 -0.006 0.000 0.204 66 Q C 1.710 177.762 176.000 0.087 0.000 0.981 66 Q CA 2.086 57.928 55.803 0.066 0.000 0.856 66 Q CB -0.374 28.404 28.738 0.066 0.000 0.902 66 Q HN 0.534 nan 8.270 nan 0.000 0.425 67 Y N -0.428 119.863 120.300 -0.016 0.000 2.184 67 Y HA -0.165 4.382 4.550 -0.005 0.000 0.290 67 Y C 1.666 177.547 175.900 -0.031 0.000 1.129 67 Y CA 0.964 59.051 58.100 -0.022 0.000 1.144 67 Y CB 0.108 38.556 38.460 -0.021 0.000 0.995 67 Y HN 0.066 nan 8.280 nan 0.000 0.513 68 I N -0.530 120.072 120.570 0.053 0.000 2.208 68 I HA -0.315 3.851 4.170 -0.006 0.000 0.245 68 I C 2.668 178.713 176.117 -0.120 0.000 1.097 68 I CA 1.850 63.121 61.300 -0.048 0.000 1.363 68 I CB -1.573 36.429 38.000 0.004 0.000 1.051 68 I HN 0.284 nan 8.210 nan 0.000 0.413 69 S N 0.568 116.227 115.700 -0.067 0.000 2.368 69 S HA -0.245 4.222 4.470 -0.006 0.000 0.225 69 S C 2.284 176.823 174.600 -0.101 0.000 1.030 69 S CA 1.616 59.778 58.200 -0.065 0.000 0.999 69 S CB -0.185 63.008 63.200 -0.011 0.000 0.844 69 S HN 0.409 nan 8.310 nan 0.000 0.459 70 R N 0.291 120.717 120.500 -0.124 0.000 2.073 70 R HA 0.026 4.362 4.340 -0.006 0.000 0.234 70 R C 2.289 178.474 176.300 -0.192 0.000 1.134 70 R CA 1.883 57.898 56.100 -0.143 0.000 0.952 70 R CB -0.445 29.763 30.300 -0.155 0.000 0.850 70 R HN 0.523 nan 8.270 nan 0.000 0.433 71 I N 0.869 121.264 120.570 -0.290 0.000 2.252 71 I HA -0.278 3.889 4.170 -0.006 0.000 0.245 71 I C 2.226 178.222 176.117 -0.202 0.000 1.102 71 I CA 1.021 62.155 61.300 -0.277 0.000 1.385 71 I CB -0.249 37.526 38.000 -0.375 0.000 1.064 71 I HN 0.241 nan 8.210 nan 0.000 0.414 72 L N 0.210 121.303 121.223 -0.218 0.000 2.043 72 L HA -0.288 4.048 4.340 -0.006 0.000 0.212 72 L C 2.712 179.485 176.870 -0.162 0.000 1.075 72 L CA 1.661 56.350 54.840 -0.251 0.000 0.752 72 L CB -0.636 41.188 42.059 -0.392 0.000 0.891 72 L HN 0.333 nan 8.230 nan 0.000 0.432 73 Q N -0.341 119.388 119.800 -0.120 0.000 2.084 73 Q HA -0.238 4.098 4.340 -0.006 0.000 0.202 73 Q C 2.135 178.099 176.000 -0.060 0.000 0.978 73 Q CA 1.675 57.438 55.803 -0.067 0.000 0.844 73 Q CB -0.113 28.593 28.738 -0.053 0.000 0.898 73 Q HN 0.555 nan 8.270 nan 0.000 0.426 74 E N 0.072 120.224 120.200 -0.080 0.000 2.051 74 E HA -0.178 4.169 4.350 -0.006 0.000 0.192 74 E C 2.185 178.754 176.600 -0.052 0.000 0.991 74 E CA 1.728 58.089 56.400 -0.065 0.000 0.799 74 E CB -0.142 29.509 29.700 -0.083 0.000 0.748 74 E HN 0.357 nan 8.360 nan 0.000 0.449 75 V N -0.891 118.984 119.914 -0.065 0.000 2.548 75 V HA -0.215 3.902 4.120 -0.006 0.000 0.249 75 V C 2.241 178.325 176.094 -0.017 0.000 1.055 75 V CA 1.743 64.017 62.300 -0.042 0.000 1.065 75 V CB -0.544 31.248 31.823 -0.051 0.000 0.681 75 V HN 0.153 nan 8.190 nan 0.000 0.462 76 Q N 0.390 120.179 119.800 -0.017 0.000 2.046 76 Q HA -0.163 4.173 4.340 -0.006 0.000 0.200 76 Q C 2.557 178.566 176.000 0.015 0.000 0.975 76 Q CA 1.779 57.594 55.803 0.020 0.000 0.836 76 Q CB -0.079 28.684 28.738 0.041 0.000 0.896 76 Q HN 0.630 nan 8.270 nan 0.000 0.428 77 R N -0.215 120.285 120.500 -0.000 0.000 2.103 77 R HA -0.154 4.183 4.340 -0.006 0.000 0.242 77 R C 2.065 178.365 176.300 0.000 0.000 1.142 77 R CA 1.314 57.413 56.100 -0.002 0.000 0.960 77 R CB -0.405 29.889 30.300 -0.011 0.000 0.858 77 R HN 0.240 nan 8.270 nan 0.000 0.439 78 A N 0.125 122.943 122.820 -0.003 0.000 2.239 78 A HA 0.157 4.473 4.320 -0.006 0.000 0.209 78 A C 1.357 178.946 177.584 0.007 0.000 1.171 78 A CA 0.826 52.862 52.037 -0.001 0.000 0.768 78 A CB -0.241 18.755 19.000 -0.006 0.000 0.790 78 A HN 0.515 nan 8.150 nan 0.000 0.478 79 G N -1.224 107.585 108.800 0.014 0.000 2.160 79 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.244 79 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.244 79 G C 0.553 175.471 174.900 0.030 0.000 1.022 79 G CA 0.515 45.629 45.100 0.023 0.000 0.741 79 G HN 0.526 nan 8.290 nan 0.000 0.508 80 L N -0.642 120.598 121.223 0.029 0.000 2.556 80 L HA 0.465 4.802 4.340 -0.006 0.000 0.226 80 L C 1.504 178.408 176.870 0.057 0.000 1.089 80 L CA 0.632 55.492 54.840 0.034 0.000 0.864 80 L CB -0.053 42.017 42.059 0.017 0.000 1.067 80 L HN 0.593 nan 8.230 nan 0.000 0.477 81 I N -2.288 118.326 120.570 0.073 0.000 3.074 81 I HA 0.575 4.741 4.170 -0.006 0.000 0.310 81 I C -1.130 175.085 176.117 0.163 0.000 1.153 81 I CA -0.701 60.677 61.300 0.130 0.000 0.993 81 I CB 2.479 40.551 38.000 0.121 0.000 1.237 81 I HN -0.015 nan 8.210 nan 0.000 0.443 82 E N 2.836 123.178 120.200 0.236 0.000 2.393 82 E HA 0.499 4.845 4.350 -0.006 0.000 0.273 82 E C -1.494 175.275 176.600 0.283 0.000 0.918 82 E CA -1.172 55.354 56.400 0.210 0.000 0.773 82 E CB 2.523 32.301 29.700 0.129 0.000 1.275 82 E HN 0.714 nan 8.360 nan 0.000 0.451 83 R N 1.731 122.323 120.500 0.152 0.000 2.393 83 R HA 0.400 4.737 4.340 -0.006 0.000 0.310 83 R C -0.682 175.626 176.300 0.013 0.000 0.968 83 R CA -0.523 55.559 56.100 -0.030 0.000 0.867 83 R CB 1.102 31.296 30.300 -0.177 0.000 1.124 83 R HN 0.593 nan 8.270 nan 0.000 0.450 84 R N 1.039 121.590 120.500 0.085 0.000 2.787 84 R HA 0.265 4.601 4.340 -0.006 0.000 0.271 84 R C -0.228 176.097 176.300 0.041 0.000 0.993 84 R CA -0.770 55.343 56.100 0.021 0.000 0.993 84 R CB 1.735 31.950 30.300 -0.142 0.000 1.155 84 R HN 0.707 nan 8.270 nan 0.000 0.486 85 T N -1.292 113.265 114.554 0.005 0.000 2.926 85 T HA 0.032 4.379 4.350 -0.006 0.000 0.307 85 T C 0.168 174.903 174.700 0.059 0.000 1.059 85 T CA -0.529 61.586 62.100 0.025 0.000 1.122 85 T CB 0.471 69.341 68.868 0.003 0.000 0.972 85 T HN 0.666 nan 8.240 nan 0.000 0.545 86 N N 2.993 121.732 118.700 0.065 0.000 2.621 86 N HA 0.331 5.067 4.740 -0.006 0.000 0.237 86 N C -1.956 173.585 175.510 0.051 0.000 0.997 86 N CA -2.321 50.774 53.050 0.075 0.000 0.918 86 N CB 1.237 39.771 38.487 0.078 0.000 1.122 86 N HN 0.389 nan 8.380 nan 0.000 0.510 87 P HA -0.035 nan 4.420 nan 0.000 0.229 87 P C 0.347 177.672 177.300 0.042 0.000 1.160 87 P CA 0.827 63.947 63.100 0.032 0.000 0.777 87 P CB 0.389 32.104 31.700 0.025 0.000 0.814 88 E N -1.311 118.927 120.200 0.062 0.000 2.076 88 E HA -0.082 4.265 4.350 -0.006 0.000 0.190 88 E C 0.686 177.366 176.600 0.133 0.000 0.979 88 E CA 0.798 57.245 56.400 0.079 0.000 0.807 88 E CB -0.067 29.678 29.700 0.075 0.000 0.761 88 E HN 0.380 nan 8.360 nan 0.000 0.454 89 H N -1.057 118.014 119.070 0.002 0.000 3.162 89 H HA 0.349 4.901 4.556 -0.006 0.000 0.309 89 H C 0.172 175.490 175.328 -0.017 0.000 1.156 89 H CA -0.089 55.952 56.048 -0.011 0.000 1.586 89 H CB 1.179 30.928 29.762 -0.021 0.000 1.740 89 H HN 0.076 nan 8.280 nan 0.000 0.525 90 A N 4.567 127.270 122.820 -0.194 0.000 1.948 90 A HA -0.221 4.096 4.320 -0.006 0.000 0.220 90 A C 2.265 179.761 177.584 -0.148 0.000 1.177 90 A CA 1.684 53.650 52.037 -0.117 0.000 0.636 90 A CB -0.370 18.584 19.000 -0.077 0.000 0.815 90 A HN 0.812 nan 8.150 nan 0.000 0.449 91 R N -0.751 119.534 120.500 -0.359 0.000 2.276 91 R HA 0.117 4.454 4.340 -0.006 0.000 0.203 91 R C 0.026 175.984 176.300 -0.569 0.000 1.017 91 R CA 1.076 56.941 56.100 -0.392 0.000 1.010 91 R CB -0.339 29.773 30.300 -0.313 0.000 0.900 91 R HN 0.217 nan 8.270 nan 0.000 0.469 92 S N 2.797 118.352 115.700 -0.242 0.000 3.869 92 S HA 0.115 4.581 4.470 -0.006 0.000 0.241 92 S C -0.760 173.773 174.600 -0.111 0.000 1.363 92 S CA -0.598 57.547 58.200 -0.091 0.000 0.894 92 S CB -0.266 63.035 63.200 0.167 0.000 1.519 92 S HN 0.312 nan 8.310 nan 0.000 0.470 93 H N 2.594 121.663 119.070 -0.002 0.000 2.964 93 H HA 0.166 4.719 4.556 -0.006 0.000 0.328 93 H C 0.673 175.854 175.328 -0.246 0.000 1.030 93 H CA 0.372 56.332 56.048 -0.147 0.000 1.445 93 H CB 0.277 29.935 29.762 -0.173 0.000 1.449 93 H HN 0.364 nan 8.280 nan 0.000 0.581 94 R N 2.635 123.021 120.500 -0.190 0.000 2.532 94 R HA 0.404 4.741 4.340 -0.006 0.000 0.295 94 R C -0.819 175.262 176.300 -0.365 0.000 0.968 94 R CA -0.681 55.296 56.100 -0.205 0.000 0.916 94 R CB 1.293 31.590 30.300 -0.005 0.000 1.124 94 R HN 0.501 nan 8.270 nan 0.000 0.463 95 Y N 0.714 120.934 120.300 -0.133 0.000 2.485 95 Y HA 0.457 5.003 4.550 -0.006 0.000 0.345 95 Y C -0.247 175.554 175.900 -0.165 0.000 0.998 95 Y CA -0.610 57.499 58.100 0.015 0.000 1.059 95 Y CB 1.978 40.436 38.460 -0.004 0.000 1.234 95 Y HN 0.337 nan 8.280 nan 0.000 0.461 96 W N 3.349 124.747 121.300 0.164 0.000 2.936 96 W HA 0.494 5.151 4.660 -0.005 0.000 0.338 96 W C -1.019 175.552 176.519 0.087 0.000 1.121 96 W CA -1.169 56.234 57.345 0.097 0.000 1.209 96 W CB 1.938 31.430 29.460 0.054 0.000 1.420 96 W HN 0.306 nan 8.180 nan 0.000 0.516 97 L N 2.210 123.588 121.223 0.258 0.000 2.485 97 L HA 0.040 4.376 4.340 -0.006 0.000 0.275 97 L C 1.302 178.275 176.870 0.172 0.000 1.207 97 L CA 0.684 55.625 54.840 0.169 0.000 0.855 97 L CB 0.314 42.443 42.059 0.116 0.000 1.114 97 L HN 0.378 nan 8.230 nan 0.000 0.485 98 T N -0.558 114.066 114.554 0.117 0.000 2.847 98 T HA 0.258 4.605 4.350 -0.006 0.000 0.279 98 T C -1.900 172.838 174.700 0.064 0.000 0.984 98 T CA -1.806 60.344 62.100 0.084 0.000 0.988 98 T CB 1.203 70.108 68.868 0.062 0.000 1.040 98 T HN 0.333 nan 8.240 nan 0.000 0.528 99 P HA -0.088 nan 4.420 nan 0.000 0.216 99 P C 1.674 178.993 177.300 0.033 0.000 1.150 99 P CA 1.000 64.121 63.100 0.036 0.000 0.843 99 P CB 0.041 31.756 31.700 0.025 0.000 0.787 100 R N -0.456 120.062 120.500 0.030 0.000 2.081 100 R HA -0.078 4.259 4.340 -0.006 0.000 0.235 100 R C 2.382 178.699 176.300 0.027 0.000 1.131 100 R CA 1.944 58.059 56.100 0.025 0.000 0.960 100 R CB -1.185 29.128 30.300 0.022 0.000 0.856 100 R HN 0.163 nan 8.270 nan 0.000 0.436 101 G N -0.031 108.790 108.800 0.035 0.000 2.408 101 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.217 101 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.217 101 G C 1.244 176.165 174.900 0.035 0.000 1.150 101 G CA 0.633 45.754 45.100 0.034 0.000 0.776 101 G HN 0.437 nan 8.290 nan 0.000 0.542 102 E N 0.263 120.488 120.200 0.043 0.000 2.077 102 E HA -0.072 4.275 4.350 -0.006 0.000 0.193 102 E C 2.810 179.428 176.600 0.031 0.000 0.989 102 E CA 0.934 57.358 56.400 0.042 0.000 0.800 102 E CB -0.165 29.565 29.700 0.050 0.000 0.746 102 E HN 0.365 nan 8.360 nan 0.000 0.452 103 A N 0.736 123.572 122.820 0.027 0.000 1.898 103 A HA -0.147 4.170 4.320 -0.006 0.000 0.216 103 A C 2.121 179.717 177.584 0.019 0.000 1.181 103 A CA 1.060 53.109 52.037 0.021 0.000 0.620 103 A CB -0.507 18.504 19.000 0.019 0.000 0.819 103 A HN 0.266 nan 8.150 nan 0.000 0.442 104 I N -0.949 119.632 120.570 0.018 0.000 2.142 104 I HA -0.222 3.944 4.170 -0.006 0.000 0.240 104 I C 2.352 178.478 176.117 0.015 0.000 1.078 104 I CA 1.385 62.694 61.300 0.015 0.000 1.343 104 I CB -0.195 37.813 38.000 0.012 0.000 1.046 104 I HN 0.367 nan 8.210 nan 0.000 0.405 105 I N 0.501 121.081 120.570 0.017 0.000 2.394 105 I HA -0.238 3.929 4.170 -0.006 0.000 0.251 105 I C 2.382 178.510 176.117 0.017 0.000 1.136 105 I CA 1.821 63.130 61.300 0.016 0.000 1.425 105 I CB -0.470 37.540 38.000 0.016 0.000 1.079 105 I HN 0.145 nan 8.210 nan 0.000 0.425 106 T N 0.858 115.424 114.554 0.019 0.000 2.684 106 T HA -0.177 4.170 4.350 -0.006 0.000 0.267 106 T C 1.984 176.694 174.700 0.017 0.000 1.036 106 T CA 1.609 63.720 62.100 0.019 0.000 1.148 106 T CB -0.642 68.238 68.868 0.020 0.000 0.863 106 T HN 0.502 nan 8.240 nan 0.000 0.436 107 A N 1.018 123.847 122.820 0.016 0.000 1.877 107 A HA -0.029 4.288 4.320 -0.006 0.000 0.216 107 A C 2.308 179.901 177.584 0.014 0.000 1.186 107 A CA 1.267 53.313 52.037 0.014 0.000 0.620 107 A CB -0.819 18.189 19.000 0.013 0.000 0.822 107 A HN 0.517 nan 8.150 nan 0.000 0.443 108 I N -0.833 119.745 120.570 0.013 0.000 2.127 108 I HA -0.279 3.888 4.170 -0.006 0.000 0.241 108 I C 2.714 178.839 176.117 0.013 0.000 1.075 108 I CA 1.235 62.542 61.300 0.012 0.000 1.334 108 I CB -0.317 37.689 38.000 0.011 0.000 1.040 108 I HN 0.220 nan 8.210 nan 0.000 0.405 109 R N 0.867 121.375 120.500 0.014 0.000 2.096 109 R HA -0.101 4.235 4.340 -0.006 0.000 0.235 109 R C 2.293 178.604 176.300 0.017 0.000 1.127 109 R CA 1.569 57.678 56.100 0.015 0.000 0.968 109 R CB -1.047 29.263 30.300 0.016 0.000 0.861 109 R HN 0.408 nan 8.270 nan 0.000 0.440 110 A N 1.173 124.003 122.820 0.017 0.000 1.930 110 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 110 A C 1.949 179.544 177.584 0.019 0.000 1.175 110 A CA 1.808 53.855 52.037 0.018 0.000 0.627 110 A CB -0.467 18.543 19.000 0.017 0.000 0.815 110 A HN 0.315 nan 8.150 nan 0.000 0.443 111 D N -0.123 120.287 120.400 0.017 0.000 2.097 111 D HA -0.077 4.559 4.640 -0.006 0.000 0.197 111 D C 1.073 177.385 176.300 0.020 0.000 0.984 111 D CA 0.974 54.985 54.000 0.018 0.000 0.826 111 D CB -0.157 40.653 40.800 0.015 0.000 0.973 111 D HN 0.621 nan 8.370 nan 0.000 0.460 115 K N 0.701 121.130 120.400 0.048 0.000 2.097 115 K HA 0.113 4.430 4.320 -0.006 0.000 0.205 115 K C 1.679 178.337 176.600 0.098 0.000 1.050 115 K CA 1.537 57.862 56.287 0.063 0.000 0.938 115 K CB -0.255 32.271 32.500 0.043 0.000 0.718 115 K HN 0.497 nan 8.250 nan 0.000 0.442 116 L N 0.511 121.783 121.223 0.081 0.000 2.083 116 L HA -0.188 4.149 4.340 -0.006 0.000 0.209 116 L C 2.563 179.535 176.870 0.169 0.000 1.083 116 L CA 1.018 55.928 54.840 0.116 0.000 0.752 116 L CB -0.609 41.490 42.059 0.066 0.000 0.899 116 L HN 0.240 nan 8.230 nan 0.000 0.433 117 A N 0.244 123.130 122.820 0.111 0.000 1.902 117 A HA -0.181 4.135 4.320 -0.006 0.000 0.217 117 A C 2.233 179.875 177.584 0.098 0.000 1.181 117 A CA 1.359 53.453 52.037 0.095 0.000 0.623 117 A CB -0.635 18.401 19.000 0.060 0.000 0.818 117 A HN 0.356 nan 8.150 nan 0.000 0.443 118 L N -2.039 119.244 121.223 0.101 0.000 2.046 118 L HA -0.178 4.159 4.340 -0.006 0.000 0.208 118 L C 2.518 179.456 176.870 0.113 0.000 1.077 118 L CA 1.801 56.694 54.840 0.087 0.000 0.747 118 L CB -0.607 41.501 42.059 0.082 0.000 0.896 118 L HN 0.543 nan 8.230 nan 0.000 0.432 119 F N 0.685 120.667 119.950 0.053 0.000 2.102 119 F HA -0.228 4.296 4.527 -0.005 0.000 0.298 119 F C 2.607 178.505 175.800 0.163 0.000 1.105 119 F CA 1.828 59.883 58.000 0.092 0.000 1.239 119 F CB -0.237 38.794 39.000 0.051 0.000 0.991 119 F HN -0.084 nan 8.300 nan 0.000 0.474 120 S N 0.098 115.888 115.700 0.150 0.000 2.419 120 S HA -0.197 4.269 4.470 -0.006 0.000 0.233 120 S C 1.669 176.283 174.600 0.023 0.000 1.016 120 S CA 1.317 59.578 58.200 0.101 0.000 0.974 120 S CB -0.484 62.809 63.200 0.154 0.000 0.786 120 S HN 0.527 nan 8.310 nan 0.000 0.492 121 E N 0.585 120.774 120.200 -0.018 0.000 2.267 121 E HA -0.088 4.258 4.350 -0.006 0.000 0.197 121 E C 1.939 178.456 176.600 -0.138 0.000 0.998 121 E CA 0.756 57.124 56.400 -0.052 0.000 0.830 121 E CB -0.231 29.445 29.700 -0.040 0.000 0.751 121 E HN 0.566 nan 8.360 nan 0.000 0.491 122 G N -0.304 108.346 108.800 -0.250 0.000 2.920 122 G HA2 0.056 4.012 3.960 -0.006 0.000 0.208 122 G HA3 0.056 4.012 3.960 -0.006 0.000 0.208 122 G C 0.006 174.384 174.900 -0.871 0.000 1.159 122 G CA -0.018 44.763 45.100 -0.531 0.000 0.784 122 G HN -0.015 nan 8.290 nan 0.000 0.535 123 F N -0.174 119.646 119.950 -0.217 0.000 2.613 123 F HA 0.476 5.000 4.527 -0.005 0.000 0.314 123 F C 0.552 176.305 175.800 -0.080 0.000 1.075 123 F CA -1.242 56.670 58.000 -0.146 0.000 0.945 123 F CB 1.714 40.615 39.000 -0.165 0.000 1.310 123 F HN -0.032 nan 8.300 nan 0.000 0.467 124 S N -0.318 115.460 115.700 0.130 0.000 2.593 124 S HA 0.174 4.641 4.470 -0.006 0.000 0.269 124 S C 1.060 175.722 174.600 0.103 0.000 1.334 124 S CA -0.026 58.222 58.200 0.081 0.000 1.015 124 S CB 1.243 64.480 63.200 0.061 0.000 0.912 124 S HN 0.784 nan 8.310 nan 0.000 0.541 125 S N 1.161 116.902 115.700 0.068 0.000 2.399 125 S HA -0.111 4.355 4.470 -0.006 0.000 0.231 125 S C 1.682 176.322 174.600 0.068 0.000 1.022 125 S CA 0.974 59.212 58.200 0.064 0.000 0.983 125 S CB -1.045 62.179 63.200 0.041 0.000 0.803 125 S HN 0.586 nan 8.310 nan 0.000 0.480 126 V N 2.414 122.366 119.914 0.064 0.000 2.287 126 V HA -0.203 3.913 4.120 -0.006 0.000 0.248 126 V C 2.785 178.930 176.094 0.085 0.000 1.053 126 V CA 2.240 64.578 62.300 0.064 0.000 1.027 126 V CB -0.899 30.955 31.823 0.052 0.000 0.646 126 V HN 0.544 nan 8.190 nan 0.000 0.447 127 E N 0.029 120.293 120.200 0.107 0.000 2.058 127 E HA -0.216 4.130 4.350 -0.006 0.000 0.194 127 E C 2.208 178.878 176.600 0.117 0.000 0.997 127 E CA 1.478 57.955 56.400 0.128 0.000 0.801 127 E CB -0.255 29.566 29.700 0.200 0.000 0.746 127 E HN 0.517 nan 8.360 nan 0.000 0.450 128 L N 0.486 121.775 121.223 0.109 0.000 2.083 128 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 128 L C 2.553 179.526 176.870 0.171 0.000 1.083 128 L CA 1.083 55.996 54.840 0.122 0.000 0.752 128 L CB -0.550 41.572 42.059 0.105 0.000 0.899 128 L HN 0.144 nan 8.230 nan 0.000 0.433 129 T N -0.051 114.574 114.554 0.118 0.000 2.777 129 T HA -0.126 4.221 4.350 -0.006 0.000 0.266 129 T C 2.070 176.850 174.700 0.134 0.000 1.040 129 T CA 1.259 63.422 62.100 0.105 0.000 1.141 129 T CB -0.171 68.732 68.868 0.058 0.000 0.868 129 T HN 0.441 nan 8.240 nan 0.000 0.444 130 A N 0.630 123.519 122.820 0.116 0.000 1.902 130 A HA -0.122 4.195 4.320 -0.006 0.000 0.217 130 A C 2.061 179.706 177.584 0.102 0.000 1.181 130 A CA 1.652 53.745 52.037 0.093 0.000 0.623 130 A CB -1.090 17.961 19.000 0.085 0.000 0.818 130 A HN 0.584 nan 8.150 nan 0.000 0.443 131 Y N 0.058 120.377 120.300 0.032 0.000 2.081 131 Y HA -0.319 4.228 4.550 -0.006 0.000 0.280 131 Y C 2.513 178.440 175.900 0.044 0.000 1.163 131 Y CA 2.478 60.588 58.100 0.016 0.000 1.135 131 Y CB -0.634 37.818 38.460 -0.013 0.000 0.970 131 Y HN 0.607 nan 8.280 nan 0.000 0.498 132 H N 0.650 119.696 119.070 -0.040 0.000 2.319 132 H HA -0.196 4.357 4.556 -0.005 0.000 0.299 132 H C 2.323 177.565 175.328 -0.145 0.000 1.092 132 H CA 2.176 58.157 56.048 -0.113 0.000 1.302 132 H CB -0.210 29.560 29.762 0.014 0.000 1.373 132 H HN 0.413 nan 8.280 nan 0.000 0.497 133 K N 0.280 120.686 120.400 0.010 0.000 2.026 133 K HA -0.097 4.220 4.320 -0.006 0.000 0.208 133 K C 2.308 178.819 176.600 -0.149 0.000 1.048 133 K CA 1.589 57.849 56.287 -0.044 0.000 0.929 133 K CB 0.012 32.532 32.500 0.032 0.000 0.713 133 K HN 0.134 nan 8.250 nan 0.000 0.439 134 V N 1.236 121.057 119.914 -0.154 0.000 2.358 134 V HA -0.237 3.879 4.120 -0.006 0.000 0.246 134 V C 2.519 178.470 176.094 -0.239 0.000 1.047 134 V CA 2.058 64.254 62.300 -0.173 0.000 1.035 134 V CB -0.592 31.154 31.823 -0.128 0.000 0.658 134 V HN 0.447 nan 8.190 nan 0.000 0.452 135 Q N 0.295 119.861 119.800 -0.390 0.000 2.045 135 Q HA -0.213 4.124 4.340 -0.006 0.000 0.206 135 Q C 2.072 177.914 176.000 -0.263 0.000 0.991 135 Q CA 2.179 57.741 55.803 -0.403 0.000 0.851 135 Q CB -0.428 27.919 28.738 -0.651 0.000 0.911 135 Q HN 0.592 nan 8.270 nan 0.000 0.418 136 L N -0.399 120.633 121.223 -0.319 0.000 2.093 136 L HA -0.113 4.224 4.340 -0.006 0.000 0.208 136 L C 2.458 179.247 176.870 -0.135 0.000 1.085 136 L CA 1.017 55.715 54.840 -0.237 0.000 0.755 136 L CB -0.921 40.943 42.059 -0.325 0.000 0.904 136 L HN 0.374 nan 8.230 nan 0.000 0.435 137 A N 0.302 123.039 122.820 -0.137 0.000 1.902 137 A HA -0.155 4.161 4.320 -0.006 0.000 0.217 137 A C 2.275 179.817 177.584 -0.071 0.000 1.181 137 A CA 1.262 53.243 52.037 -0.093 0.000 0.623 137 A CB -0.611 18.322 19.000 -0.111 0.000 0.818 137 A HN 0.332 nan 8.150 nan 0.000 0.443 138 L N -0.660 120.508 121.223 -0.092 0.000 2.046 138 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 138 L C 2.832 179.766 176.870 0.107 0.000 1.077 138 L CA 1.795 56.605 54.840 -0.049 0.000 0.747 138 L CB -0.889 41.195 42.059 0.042 0.000 0.896 138 L HN 0.369 nan 8.230 nan 0.000 0.432 139 T N -0.840 113.765 114.554 0.085 0.000 2.684 139 T HA -0.204 4.142 4.350 -0.006 0.000 0.267 139 T C 2.055 176.810 174.700 0.093 0.000 1.036 139 T CA 1.161 63.327 62.100 0.110 0.000 1.148 139 T CB -0.186 68.695 68.868 0.021 0.000 0.863 139 T HN 0.237 nan 8.240 nan 0.000 0.436 140 R N -0.087 120.437 120.500 0.039 0.000 2.075 140 R HA 0.002 4.338 4.340 -0.006 0.000 0.232 140 R C 2.258 178.576 176.300 0.029 0.000 1.126 140 R CA 1.027 57.142 56.100 0.025 0.000 0.963 140 R CB -0.797 29.508 30.300 0.007 0.000 0.858 140 R HN 0.431 nan 8.270 nan 0.000 0.435 141 F N 0.907 120.766 119.950 -0.152 0.000 2.095 141 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 141 F C 1.845 177.515 175.800 -0.216 0.000 1.104 141 F CA 1.475 59.327 58.000 -0.246 0.000 1.232 141 F CB -0.378 38.364 39.000 -0.428 0.000 0.987 141 F HN -0.159 nan 8.300 nan 0.000 0.475 142 F N 0.562 120.499 119.950 -0.021 0.000 2.186 142 F HA -0.014 4.510 4.527 -0.006 0.000 0.299 142 F C 2.590 178.308 175.800 -0.137 0.000 1.090 142 F CA 0.968 58.894 58.000 -0.124 0.000 1.307 142 F CB -1.594 37.414 39.000 0.013 0.000 1.019 142 F HN 0.080 nan 8.300 nan 0.000 0.489 143 A N 0.159 123.027 122.820 0.079 0.000 1.883 143 A HA -0.210 4.106 4.320 -0.006 0.000 0.217 143 A C 2.021 179.578 177.584 -0.045 0.000 1.186 143 A CA 2.182 54.228 52.037 0.015 0.000 0.624 143 A CB -0.871 18.137 19.000 0.013 0.000 0.822 143 A HN 0.271 nan 8.150 nan 0.000 0.444 144 D N -0.015 120.325 120.400 -0.099 0.000 2.117 144 D HA -0.098 4.539 4.640 -0.006 0.000 0.197 144 D C 1.962 178.163 176.300 -0.165 0.000 0.987 144 D CA 0.936 54.859 54.000 -0.129 0.000 0.829 144 D CB -0.381 40.330 40.800 -0.148 0.000 0.961 144 D HN 0.450 nan 8.370 nan 0.000 0.460 145 L N 0.623 121.690 121.223 -0.260 0.000 2.046 145 L HA -0.167 4.169 4.340 -0.006 0.000 0.208 145 L C 2.482 179.294 176.870 -0.097 0.000 1.077 145 L CA 1.193 55.902 54.840 -0.218 0.000 0.747 145 L CB -0.401 41.494 42.059 -0.273 0.000 0.896 145 L HN -0.006 nan 8.230 nan 0.000 0.432 146 A N -0.132 122.653 122.820 -0.058 0.000 1.930 146 A HA -0.202 4.114 4.320 -0.006 0.000 0.217 146 A C 2.272 179.834 177.584 -0.035 0.000 1.175 146 A CA 1.565 53.584 52.037 -0.031 0.000 0.627 146 A CB -0.265 18.727 19.000 -0.013 0.000 0.815 146 A HN 0.276 nan 8.150 nan 0.000 0.443 147 K N -0.885 119.490 120.400 -0.043 0.000 2.296 147 K HA -0.008 4.308 4.320 -0.006 0.000 0.200 147 K C 1.386 177.963 176.600 -0.039 0.000 1.048 147 K CA 1.387 57.652 56.287 -0.037 0.000 0.966 147 K CB 0.071 32.549 32.500 -0.036 0.000 0.754 147 K HN 0.622 nan 8.250 nan 0.000 0.466 148 E N -1.326 118.843 120.200 -0.052 0.000 2.500 148 E HA 0.198 4.544 4.350 -0.006 0.000 0.217 148 E C -0.327 176.245 176.600 -0.047 0.000 0.848 148 E CA -0.212 56.158 56.400 -0.050 0.000 1.217 148 E CB 1.230 30.893 29.700 -0.061 0.000 1.217 148 E HN 0.156 nan 8.360 nan 0.000 0.573 149 A N 0.000 122.788 122.820 -0.053 0.000 2.254 149 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 149 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 149 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486