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 3d01_1_E DATA FIRST_RESID 4 DATA SEQUENCE NLYFQGXSDV IEGRLKELGF TLPXXXXXXA NYVPFTISGN LLYVSGQLPX DATA SEQUENCE ESGKIAVTGL VGRDVDVASA QRAAELCAVN ILAQVKAALN GDLSKIRRVI DATA SEQUENCE KLNGFVASVP EFVEQHLVIN GASNLIATVL GEPGRHARAA VGXASLPFNA DATA SEQUENCE SVEIDAIVEI D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.632 175.510 0.203 0.000 1.280 4 N CA 0.000 53.186 53.050 0.227 0.000 0.885 4 N CB 0.000 38.559 38.487 0.120 0.000 1.341 5 L N 1.171 122.486 121.223 0.152 0.000 2.093 5 L HA 0.112 4.452 4.340 0.000 0.000 0.208 5 L C 2.183 179.111 176.870 0.097 0.000 1.085 5 L CA 1.730 56.633 54.840 0.104 0.000 0.755 5 L CB -0.825 41.281 42.059 0.078 0.000 0.904 5 L HN 0.333 nan 8.230 nan 0.000 0.435 6 Y N -0.935 119.358 120.300 -0.011 0.000 2.128 6 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 6 Y C 2.134 177.938 175.900 -0.161 0.000 1.154 6 Y CA 1.997 60.023 58.100 -0.124 0.000 1.149 6 Y CB -0.431 37.895 38.460 -0.222 0.000 0.976 6 Y HN 0.193 nan 8.280 nan 0.000 0.505 7 F N 0.481 120.479 119.950 0.080 0.000 2.206 7 F HA -0.173 4.354 4.527 0.000 0.000 0.298 7 F C 2.743 178.505 175.800 -0.063 0.000 1.090 7 F CA 1.850 59.848 58.000 -0.002 0.000 1.323 7 F CB -0.842 38.201 39.000 0.072 0.000 1.028 7 F HN 0.131 nan 8.300 nan 0.000 0.492 8 Q N 0.616 120.496 119.800 0.133 0.000 2.096 8 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 8 Q C 1.550 177.535 176.000 -0.026 0.000 0.982 8 Q CA 1.082 56.915 55.803 0.050 0.000 0.850 8 Q CB -0.599 28.167 28.738 0.046 0.000 0.901 8 Q HN 0.382 nan 8.270 nan 0.000 0.422 12 D N 2.285 122.666 120.400 -0.031 0.000 2.133 12 D HA -0.068 4.572 4.640 0.000 0.000 0.195 12 D C 1.920 178.201 176.300 -0.031 0.000 0.997 12 D CA 1.416 55.400 54.000 -0.027 0.000 0.840 12 D CB -0.374 40.406 40.800 -0.032 0.000 0.947 12 D HN 0.274 nan 8.370 nan 0.000 0.452 13 V N 0.997 120.882 119.914 -0.049 0.000 2.343 13 V HA -0.213 3.907 4.120 0.000 0.000 0.247 13 V C 2.508 178.586 176.094 -0.026 0.000 1.051 13 V CA 1.091 63.365 62.300 -0.044 0.000 1.036 13 V CB -0.355 31.428 31.823 -0.067 0.000 0.654 13 V HN 0.178 nan 8.190 nan 0.000 0.451 14 I N -0.220 120.335 120.570 -0.025 0.000 2.127 14 I HA -0.264 3.906 4.170 0.000 0.000 0.241 14 I C 2.597 178.713 176.117 -0.001 0.000 1.075 14 I CA 1.821 63.114 61.300 -0.011 0.000 1.334 14 I CB -0.487 37.507 38.000 -0.010 0.000 1.040 14 I HN 0.355 nan 8.210 nan 0.000 0.405 15 E N 0.702 120.901 120.200 -0.001 0.000 2.110 15 E HA -0.183 4.167 4.350 0.000 0.000 0.193 15 E C 2.302 178.911 176.600 0.015 0.000 0.988 15 E CA 1.238 57.643 56.400 0.009 0.000 0.804 15 E CB -0.348 29.355 29.700 0.005 0.000 0.745 15 E HN 0.634 nan 8.360 nan 0.000 0.458 16 G N 1.289 110.092 108.800 0.005 0.000 2.418 16 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 16 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 16 G C 1.564 176.472 174.900 0.014 0.000 1.158 16 G CA 0.550 45.654 45.100 0.006 0.000 0.771 16 G HN 0.128 nan 8.290 nan 0.000 0.545 17 R N -0.668 119.840 120.500 0.013 0.000 2.081 17 R HA -0.005 4.335 4.340 0.000 0.000 0.235 17 R C 2.443 178.771 176.300 0.047 0.000 1.131 17 R CA 1.063 57.176 56.100 0.022 0.000 0.960 17 R CB -0.513 29.796 30.300 0.016 0.000 0.856 17 R HN 0.353 nan 8.270 nan 0.000 0.436 18 L N 1.680 122.937 121.223 0.055 0.000 2.046 18 L HA -0.169 4.172 4.340 0.000 0.000 0.208 18 L C 1.691 178.638 176.870 0.128 0.000 1.077 18 L CA 1.837 56.740 54.840 0.105 0.000 0.747 18 L CB -0.263 41.845 42.059 0.082 0.000 0.896 18 L HN -0.010 nan 8.230 nan 0.000 0.432 19 K N -0.442 120.000 120.400 0.071 0.000 2.103 19 K HA -0.196 4.124 4.320 0.000 0.000 0.207 19 K C 1.916 178.525 176.600 0.015 0.000 1.048 19 K CA 1.831 58.142 56.287 0.039 0.000 0.930 19 K CB -0.188 32.323 32.500 0.019 0.000 0.716 19 K HN 0.478 nan 8.250 nan 0.000 0.444 20 E N 0.699 120.912 120.200 0.022 0.000 2.204 20 E HA -0.147 4.203 4.350 0.000 0.000 0.195 20 E C 1.673 178.281 176.600 0.013 0.000 0.990 20 E CA 0.758 57.165 56.400 0.010 0.000 0.821 20 E CB -0.023 29.685 29.700 0.014 0.000 0.750 20 E HN 0.275 nan 8.360 nan 0.000 0.477 21 L N -0.717 120.540 121.223 0.057 0.000 2.554 21 L HA 0.111 4.451 4.340 0.000 0.000 0.226 21 L C 1.378 178.203 176.870 -0.074 0.000 1.137 21 L CA 0.467 55.361 54.840 0.089 0.000 0.863 21 L CB 0.060 42.271 42.059 0.254 0.000 0.985 21 L HN 0.311 nan 8.230 nan 0.000 0.451 22 G N -0.424 108.287 108.800 -0.148 0.000 2.144 22 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 22 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 22 G C -0.128 174.436 174.900 -0.561 0.000 0.988 22 G CA -0.595 44.284 45.100 -0.367 0.000 0.659 22 G HN 0.155 nan 8.290 nan 0.000 0.522 23 F N 1.564 121.511 119.950 -0.005 0.000 2.495 23 F HA 0.676 5.203 4.527 0.000 0.000 0.327 23 F C 0.832 176.628 175.800 -0.006 0.000 1.103 23 F CA -0.163 57.834 58.000 -0.006 0.000 0.949 23 F CB 2.082 41.079 39.000 -0.005 0.000 1.142 23 F HN 0.169 nan 8.300 nan 0.000 0.457 24 T N 0.729 115.381 114.554 0.163 0.000 2.929 24 T HA 0.684 5.034 4.350 0.000 0.000 0.284 24 T C -0.409 174.350 174.700 0.099 0.000 1.014 24 T CA -0.916 61.244 62.100 0.099 0.000 1.051 24 T CB 1.141 70.040 68.868 0.053 0.000 1.028 24 T HN 0.456 nan 8.240 nan 0.000 0.485 25 L N 3.684 124.943 121.223 0.060 0.000 2.367 25 L HA 0.353 4.693 4.340 0.000 0.000 0.275 25 L C -1.080 175.810 176.870 0.032 0.000 1.129 25 L CA -1.653 53.209 54.840 0.038 0.000 0.839 25 L CB 0.183 42.254 42.059 0.019 0.000 1.133 25 L HN 0.660 nan 8.230 nan 0.000 0.453 34 N N -0.991 117.678 118.700 -0.053 0.000 2.515 34 N HA 0.135 4.875 4.740 0.000 0.000 0.185 34 N C -0.064 175.506 175.510 0.100 0.000 1.109 34 N CA 1.235 54.301 53.050 0.027 0.000 0.903 34 N CB -0.133 38.395 38.487 0.068 0.000 0.969 34 N HN 0.610 nan 8.380 nan 0.000 0.450 35 Y N -1.100 119.186 120.300 -0.024 0.000 2.487 35 Y HA 0.675 5.225 4.550 0.000 0.000 0.337 35 Y C -0.161 175.712 175.900 -0.046 0.000 1.076 35 Y CA -1.696 56.387 58.100 -0.028 0.000 1.115 35 Y CB 0.708 39.162 38.460 -0.010 0.000 1.235 35 Y HN -0.304 nan 8.280 nan 0.000 0.468 36 V N -1.035 118.864 119.914 -0.025 0.000 2.919 36 V HA 0.554 4.674 4.120 0.000 0.000 0.316 36 V C -2.226 173.821 176.094 -0.079 0.000 1.077 36 V CA -2.449 59.754 62.300 -0.162 0.000 0.977 36 V CB 1.686 33.381 31.823 -0.213 0.000 1.039 36 V HN 0.742 nan 8.190 nan 0.000 0.441 37 P HA 0.109 nan 4.420 nan 0.000 0.226 37 P C -0.222 177.169 177.300 0.151 0.000 1.153 37 P CA 1.102 64.211 63.100 0.015 0.000 0.777 37 P CB -0.197 31.532 31.700 0.049 0.000 0.794 38 F N -2.537 117.454 119.950 0.069 0.000 2.719 38 F HA 0.662 5.189 4.527 0.000 0.000 0.309 38 F C -1.061 174.787 175.800 0.081 0.000 1.138 38 F CA -1.217 56.834 58.000 0.085 0.000 0.943 38 F CB 0.616 39.654 39.000 0.063 0.000 1.304 38 F HN -0.267 nan 8.300 nan 0.000 0.445 39 T N -0.253 114.502 114.554 0.335 0.000 2.906 39 T HA 0.855 5.205 4.350 0.000 0.000 0.295 39 T C -1.117 173.769 174.700 0.310 0.000 1.075 39 T CA -0.756 61.488 62.100 0.240 0.000 1.005 39 T CB 2.121 71.050 68.868 0.102 0.000 1.136 39 T HN 0.782 nan 8.240 nan 0.000 0.498 40 I N 1.498 122.205 120.570 0.229 0.000 2.509 40 I HA 0.594 4.764 4.170 0.000 0.000 0.293 40 I C -0.245 175.953 176.117 0.136 0.000 1.020 40 I CA -0.778 60.638 61.300 0.193 0.000 1.088 40 I CB 2.243 40.331 38.000 0.147 0.000 1.267 40 I HN 0.739 nan 8.210 nan 0.000 0.430 41 S N 4.179 119.968 115.700 0.150 0.000 2.707 41 S HA 0.731 5.201 4.470 0.000 0.000 0.303 41 S C 0.228 174.885 174.600 0.097 0.000 1.132 41 S CA 0.314 58.574 58.200 0.099 0.000 1.046 41 S CB 0.855 64.099 63.200 0.072 0.000 1.004 41 S HN 1.149 nan 8.310 nan 0.000 0.483 42 G N 5.161 113.999 108.800 0.064 0.000 2.591 42 G HA2 -0.337 3.623 3.960 0.000 0.000 0.298 42 G HA3 -0.337 3.623 3.960 0.000 0.000 0.298 42 G C 0.214 175.143 174.900 0.048 0.000 1.195 42 G CA 0.556 45.687 45.100 0.051 0.000 0.989 42 G HN 1.325 nan 8.290 nan 0.000 0.551 43 N N 0.922 119.649 118.700 0.044 0.000 2.321 43 N HA 0.376 5.116 4.740 0.000 0.000 0.242 43 N C 0.085 175.614 175.510 0.032 0.000 1.141 43 N CA 0.031 53.098 53.050 0.029 0.000 0.864 43 N CB 0.062 38.559 38.487 0.015 0.000 1.100 43 N HN 0.624 nan 8.380 nan 0.000 0.510 44 L N 0.577 121.841 121.223 0.068 0.000 2.322 44 L HA 0.476 4.816 4.340 0.000 0.000 0.281 44 L C -0.949 175.991 176.870 0.116 0.000 1.014 44 L CA -1.260 53.616 54.840 0.061 0.000 0.815 44 L CB 1.970 44.097 42.059 0.113 0.000 1.247 44 L HN 0.042 nan 8.230 nan 0.000 0.421 45 L N 3.806 125.042 121.223 0.020 0.000 2.287 45 L HA 0.430 4.770 4.340 0.000 0.000 0.287 45 L C -1.307 175.564 176.870 0.001 0.000 1.022 45 L CA 0.028 54.906 54.840 0.064 0.000 0.814 45 L CB 0.856 42.897 42.059 -0.029 0.000 1.217 45 L HN 0.276 nan 8.230 nan 0.000 0.420 46 Y N 4.474 124.828 120.300 0.090 0.000 2.353 46 Y HA 0.532 5.082 4.550 0.000 0.000 0.340 46 Y C -0.096 175.889 175.900 0.142 0.000 0.972 46 Y CA -0.519 57.638 58.100 0.095 0.000 1.157 46 Y CB 1.639 40.153 38.460 0.090 0.000 1.157 46 Y HN 0.322 nan 8.280 nan 0.000 0.495 47 V N 3.678 123.705 119.914 0.189 0.000 2.394 47 V HA 0.262 4.382 4.120 0.000 0.000 0.282 47 V C 0.152 176.361 176.094 0.191 0.000 1.031 47 V CA -0.830 61.588 62.300 0.197 0.000 0.881 47 V CB 1.506 33.386 31.823 0.096 0.000 0.982 47 V HN 0.786 nan 8.190 nan 0.000 0.451 48 S N 2.973 118.798 115.700 0.209 0.000 2.576 48 S HA 0.259 4.729 4.470 0.000 0.000 0.272 48 S C 0.885 175.585 174.600 0.168 0.000 1.352 48 S CA 0.071 58.385 58.200 0.190 0.000 1.021 48 S CB 0.755 64.081 63.200 0.209 0.000 0.887 48 S HN 1.121 nan 8.310 nan 0.000 0.542 49 G N 2.105 111.007 108.800 0.171 0.000 2.225 49 G HA2 0.170 4.130 3.960 0.000 0.000 0.245 49 G HA3 0.170 4.130 3.960 0.000 0.000 0.245 49 G C -0.328 174.662 174.900 0.150 0.000 1.249 49 G CA -0.269 44.939 45.100 0.179 0.000 0.919 49 G HN 0.485 nan 8.290 nan 0.000 0.486 50 Q N 1.078 120.952 119.800 0.122 0.000 2.274 50 Q HA 0.488 4.828 4.340 0.000 0.000 0.260 50 Q C 0.189 176.240 176.000 0.085 0.000 0.974 50 Q CA -0.507 55.350 55.803 0.090 0.000 0.876 50 Q CB 2.421 31.190 28.738 0.051 0.000 1.297 50 Q HN 0.469 nan 8.270 nan 0.000 0.446 51 L N 2.680 123.945 121.223 0.070 0.000 2.365 51 L HA 0.578 4.918 4.340 0.000 0.000 0.267 51 L C -1.958 174.929 176.870 0.028 0.000 1.033 51 L CA -1.988 52.891 54.840 0.064 0.000 0.802 51 L CB 1.118 43.219 42.059 0.069 0.000 1.267 51 L HN 0.378 nan 8.230 nan 0.000 0.457 55 S N 2.385 118.095 115.700 0.016 0.000 3.587 55 S HA -0.232 4.239 4.470 0.000 0.000 0.337 55 S C 0.987 175.583 174.600 -0.007 0.000 1.119 55 S CA 1.569 59.773 58.200 0.006 0.000 0.976 55 S CB -1.629 61.574 63.200 0.006 0.000 0.922 55 S HN 1.489 nan 8.310 nan 0.000 0.503 56 G N -0.462 108.330 108.800 -0.014 0.000 2.162 56 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 56 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 56 G C -0.139 174.732 174.900 -0.049 0.000 0.976 56 G CA 0.851 45.932 45.100 -0.032 0.000 0.655 56 G HN 0.633 nan 8.290 nan 0.000 0.533 57 K N 0.023 120.401 120.400 -0.038 0.000 2.340 57 K HA 0.613 4.933 4.320 0.000 0.000 0.244 57 K C 0.242 176.817 176.600 -0.041 0.000 0.973 57 K CA -1.225 55.035 56.287 -0.045 0.000 0.828 57 K CB 1.687 34.175 32.500 -0.021 0.000 1.226 57 K HN 0.059 nan 8.250 nan 0.000 0.437 58 I N 2.275 122.817 120.570 -0.046 0.000 2.421 58 I HA 0.004 4.174 4.170 0.000 0.000 0.291 58 I C 1.317 177.439 176.117 0.008 0.000 1.089 58 I CA 0.174 61.464 61.300 -0.017 0.000 1.354 58 I CB 0.374 38.378 38.000 0.007 0.000 1.413 58 I HN 0.747 nan 8.210 nan 0.000 0.513 59 A N 6.938 129.767 122.820 0.015 0.000 2.021 59 A HA 0.170 4.490 4.320 0.000 0.000 0.216 59 A C 0.826 178.424 177.584 0.023 0.000 1.163 59 A CA 0.608 52.658 52.037 0.022 0.000 0.676 59 A CB 0.296 19.317 19.000 0.034 0.000 0.818 59 A HN 0.474 nan 8.150 nan 0.000 0.453 60 V N 1.123 121.052 119.914 0.025 0.000 2.524 60 V HA 0.492 4.612 4.120 0.000 0.000 0.297 60 V C -0.353 175.755 176.094 0.023 0.000 1.035 60 V CA -0.096 62.215 62.300 0.020 0.000 0.867 60 V CB 1.364 33.197 31.823 0.017 0.000 1.004 60 V HN 0.453 nan 8.190 nan 0.000 0.426 61 T N 0.741 115.306 114.554 0.018 0.000 2.916 61 T HA 0.957 5.307 4.350 0.000 0.000 0.292 61 T C 0.117 174.820 174.700 0.006 0.000 1.055 61 T CA -0.077 62.037 62.100 0.023 0.000 1.009 61 T CB 1.956 70.845 68.868 0.036 0.000 1.118 61 T HN 2.085 nan 8.240 nan 0.000 0.497 62 G N 0.604 109.408 108.800 0.006 0.000 2.655 62 G HA2 0.017 3.977 3.960 0.000 0.000 0.680 62 G HA3 0.017 3.977 3.960 0.000 0.000 0.680 62 G C -1.039 173.844 174.900 -0.029 0.000 1.302 62 G CA -0.710 44.384 45.100 -0.009 0.000 0.872 62 G HN 1.005 nan 8.290 nan 0.000 0.540 63 L N 0.107 121.306 121.223 -0.040 0.000 2.305 63 L HA 0.450 4.790 4.340 0.000 0.000 0.281 63 L C 1.022 177.810 176.870 -0.138 0.000 1.085 63 L CA -1.038 53.764 54.840 -0.062 0.000 0.813 63 L CB 1.288 43.326 42.059 -0.035 0.000 1.157 63 L HN 0.475 nan 8.230 nan 0.000 0.436 64 V N 2.713 122.486 119.914 -0.236 0.000 2.521 64 V HA 0.285 4.405 4.120 0.000 0.000 0.286 64 V C 1.156 176.909 176.094 -0.569 0.000 1.034 64 V CA 0.863 62.850 62.300 -0.521 0.000 1.045 64 V CB 0.490 31.804 31.823 -0.847 0.000 0.974 64 V HN 1.130 nan 8.190 nan 0.000 0.480 65 G N 3.976 112.514 108.800 -0.437 0.000 2.175 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 65 G C 0.819 175.686 174.900 -0.055 0.000 0.982 65 G CA 0.702 45.710 45.100 -0.154 0.000 0.641 65 G HN 0.757 nan 8.290 nan 0.000 0.527 66 R N -0.992 119.462 120.500 -0.078 0.000 3.275 66 R HA 0.179 4.519 4.340 0.000 0.000 0.154 66 R C 1.213 177.488 176.300 -0.040 0.000 0.843 66 R CA 0.669 56.746 56.100 -0.037 0.000 1.027 66 R CB -0.142 30.145 30.300 -0.022 0.000 1.423 66 R HN 0.131 nan 8.270 nan 0.000 0.530 67 D N 0.856 121.225 120.400 -0.052 0.000 2.301 67 D HA 0.056 4.696 4.640 0.000 0.000 0.206 67 D C 0.391 176.660 176.300 -0.050 0.000 0.979 67 D CA 0.869 54.845 54.000 -0.040 0.000 0.874 67 D CB 1.079 41.860 40.800 -0.032 0.000 0.968 67 D HN 0.154 nan 8.370 nan 0.000 0.510 68 V N 0.132 119.996 119.914 -0.084 0.000 2.789 68 V HA 0.499 4.619 4.120 0.000 0.000 0.311 68 V C -0.937 175.079 176.094 -0.130 0.000 1.073 68 V CA -1.074 61.172 62.300 -0.090 0.000 0.921 68 V CB 2.492 34.261 31.823 -0.090 0.000 1.009 68 V HN -0.138 nan 8.190 nan 0.000 0.426 69 D N 2.852 123.199 120.400 -0.089 0.000 2.466 69 D HA 0.399 5.039 4.640 0.000 0.000 0.262 69 D C 1.161 177.410 176.300 -0.084 0.000 1.177 69 D CA -0.346 53.605 54.000 -0.083 0.000 1.035 69 D CB 1.339 42.122 40.800 -0.028 0.000 1.105 69 D HN 0.255 nan 8.370 nan 0.000 0.551 70 V N 0.240 120.139 119.914 -0.026 0.000 2.295 70 V HA -0.211 3.909 4.120 0.000 0.000 0.246 70 V C 2.541 178.643 176.094 0.013 0.000 1.049 70 V CA 2.619 64.934 62.300 0.024 0.000 1.024 70 V CB -1.227 30.661 31.823 0.108 0.000 0.648 70 V HN 0.766 nan 8.190 nan 0.000 0.447 71 A N -0.388 122.439 122.820 0.012 0.000 1.908 71 A HA -0.223 4.097 4.320 0.000 0.000 0.218 71 A C 2.480 180.072 177.584 0.013 0.000 1.181 71 A CA 2.393 54.440 52.037 0.015 0.000 0.627 71 A CB -0.696 18.313 19.000 0.015 0.000 0.818 71 A HN 0.519 nan 8.150 nan 0.000 0.445 72 S N -0.304 115.396 115.700 -0.002 0.000 2.383 72 S HA 0.040 4.511 4.470 0.000 0.000 0.227 72 S C 2.277 176.875 174.600 -0.003 0.000 1.026 72 S CA 1.006 59.205 58.200 -0.001 0.000 0.981 72 S CB -0.400 62.792 63.200 -0.014 0.000 0.818 72 S HN 0.792 nan 8.310 nan 0.000 0.472 73 A N 1.369 124.175 122.820 -0.024 0.000 1.969 73 A HA -0.150 4.170 4.320 0.000 0.000 0.218 73 A C 2.076 179.665 177.584 0.008 0.000 1.169 73 A CA 1.245 53.268 52.037 -0.023 0.000 0.635 73 A CB -0.548 18.414 19.000 -0.063 0.000 0.810 73 A HN 0.521 nan 8.150 nan 0.000 0.445 74 Q N -1.123 118.688 119.800 0.017 0.000 2.084 74 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 74 Q C 2.347 178.367 176.000 0.033 0.000 0.978 74 Q CA 1.615 57.434 55.803 0.026 0.000 0.844 74 Q CB -0.169 28.587 28.738 0.030 0.000 0.898 74 Q HN 0.556 nan 8.270 nan 0.000 0.426 75 R N 1.118 121.647 120.500 0.049 0.000 2.073 75 R HA -0.101 4.239 4.340 0.000 0.000 0.234 75 R C 1.953 178.286 176.300 0.054 0.000 1.134 75 R CA 1.761 57.912 56.100 0.084 0.000 0.952 75 R CB -0.900 29.454 30.300 0.090 0.000 0.850 75 R HN 0.230 nan 8.270 nan 0.000 0.433 76 A N 0.392 123.231 122.820 0.032 0.000 1.917 76 A HA -0.123 4.197 4.320 0.000 0.000 0.219 76 A C 2.414 179.996 177.584 -0.003 0.000 1.182 76 A CA 2.176 54.224 52.037 0.019 0.000 0.633 76 A CB -1.185 17.825 19.000 0.017 0.000 0.819 76 A HN 0.522 nan 8.150 nan 0.000 0.448 77 A N -0.450 122.366 122.820 -0.007 0.000 1.898 77 A HA -0.146 4.174 4.320 0.000 0.000 0.216 77 A C 1.899 179.436 177.584 -0.078 0.000 1.181 77 A CA 1.603 53.624 52.037 -0.027 0.000 0.620 77 A CB -0.532 18.461 19.000 -0.012 0.000 0.819 77 A HN 0.646 nan 8.150 nan 0.000 0.442 78 E N -0.082 120.061 120.200 -0.094 0.000 2.058 78 E HA -0.193 4.157 4.350 0.000 0.000 0.194 78 E C 1.931 178.313 176.600 -0.364 0.000 0.997 78 E CA 1.397 57.651 56.400 -0.242 0.000 0.801 78 E CB -0.345 29.223 29.700 -0.220 0.000 0.746 78 E HN 0.637 nan 8.360 nan 0.000 0.450 79 L N 0.380 121.472 121.223 -0.219 0.000 2.046 79 L HA -0.222 4.118 4.340 0.000 0.000 0.208 79 L C 2.662 179.460 176.870 -0.119 0.000 1.077 79 L CA 0.757 55.499 54.840 -0.163 0.000 0.747 79 L CB -0.481 41.568 42.059 -0.018 0.000 0.896 79 L HN 0.314 nan 8.230 nan 0.000 0.432 80 C N -0.043 119.209 119.300 -0.079 0.000 2.398 80 C HA -0.227 4.233 4.460 0.000 0.000 0.276 80 C C 3.167 178.106 174.990 -0.084 0.000 1.222 80 C CA 0.858 59.845 59.018 -0.052 0.000 1.746 80 C CB -1.215 26.510 27.740 -0.024 0.000 2.039 80 C HN 0.635 nan 8.230 nan 0.000 0.470 81 A N 0.065 122.806 122.820 -0.132 0.000 1.930 81 A HA -0.071 4.249 4.320 0.000 0.000 0.217 81 A C 2.291 179.778 177.584 -0.161 0.000 1.175 81 A CA 1.987 53.933 52.037 -0.152 0.000 0.627 81 A CB -0.695 18.201 19.000 -0.173 0.000 0.815 81 A HN 0.377 nan 8.150 nan 0.000 0.443 82 V N 1.119 120.901 119.914 -0.220 0.000 2.343 82 V HA -0.272 3.848 4.120 0.000 0.000 0.247 82 V C 2.272 178.312 176.094 -0.090 0.000 1.051 82 V CA 2.110 64.300 62.300 -0.183 0.000 1.036 82 V CB -0.877 30.797 31.823 -0.250 0.000 0.654 82 V HN 0.588 nan 8.190 nan 0.000 0.451 83 N N -0.087 118.571 118.700 -0.070 0.000 2.188 83 N HA -0.050 4.690 4.740 0.000 0.000 0.184 83 N C 1.865 177.366 175.510 -0.015 0.000 1.018 83 N CA 1.446 54.481 53.050 -0.026 0.000 0.858 83 N CB -0.098 38.382 38.487 -0.010 0.000 0.989 83 N HN 0.425 nan 8.380 nan 0.000 0.426 84 I N 1.505 122.055 120.570 -0.033 0.000 2.163 84 I HA -0.280 3.890 4.170 0.000 0.000 0.243 84 I C 2.218 178.307 176.117 -0.047 0.000 1.085 84 I CA 1.070 62.351 61.300 -0.032 0.000 1.347 84 I CB -0.240 37.724 38.000 -0.061 0.000 1.044 84 I HN 0.072 nan 8.210 nan 0.000 0.408 85 L N 0.306 121.492 121.223 -0.063 0.000 2.083 85 L HA -0.217 4.123 4.340 0.000 0.000 0.209 85 L C 2.839 179.679 176.870 -0.049 0.000 1.083 85 L CA 1.286 56.089 54.840 -0.062 0.000 0.752 85 L CB -0.740 41.282 42.059 -0.062 0.000 0.899 85 L HN 0.261 nan 8.230 nan 0.000 0.433 86 A N -0.577 122.224 122.820 -0.030 0.000 1.908 86 A HA -0.233 4.087 4.320 0.000 0.000 0.218 86 A C 2.267 179.845 177.584 -0.009 0.000 1.181 86 A CA 1.451 53.480 52.037 -0.012 0.000 0.627 86 A CB -0.374 18.628 19.000 0.005 0.000 0.818 86 A HN 0.414 nan 8.150 nan 0.000 0.445 87 Q N -0.344 119.459 119.800 0.005 0.000 2.079 87 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 87 Q C 2.343 178.226 176.000 -0.195 0.000 0.974 87 Q CA 1.545 57.364 55.803 0.027 0.000 0.840 87 Q CB -0.844 27.981 28.738 0.145 0.000 0.898 87 Q HN 0.501 nan 8.270 nan 0.000 0.430 88 V N 1.672 121.482 119.914 -0.175 0.000 2.343 88 V HA -0.258 3.862 4.120 0.000 0.000 0.247 88 V C 2.489 178.451 176.094 -0.220 0.000 1.051 88 V CA 1.975 64.132 62.300 -0.238 0.000 1.036 88 V CB -0.589 31.148 31.823 -0.145 0.000 0.654 88 V HN 0.354 nan 8.190 nan 0.000 0.451 89 K N 0.499 120.819 120.400 -0.133 0.000 2.032 89 K HA -0.223 4.097 4.320 0.000 0.000 0.209 89 K C 2.190 178.725 176.600 -0.109 0.000 1.048 89 K CA 1.790 58.020 56.287 -0.094 0.000 0.927 89 K CB -0.393 32.077 32.500 -0.049 0.000 0.712 89 K HN 0.415 nan 8.250 nan 0.000 0.441 90 A N 1.000 123.755 122.820 -0.108 0.000 1.877 90 A HA -0.102 4.218 4.320 0.000 0.000 0.216 90 A C 2.370 179.866 177.584 -0.148 0.000 1.186 90 A CA 1.930 53.937 52.037 -0.049 0.000 0.620 90 A CB -0.973 18.084 19.000 0.095 0.000 0.822 90 A HN 0.513 nan 8.150 nan 0.000 0.443 91 A N -0.554 121.917 122.820 -0.580 0.000 1.940 91 A HA -0.018 4.303 4.320 0.000 0.000 0.219 91 A C 1.781 179.198 177.584 -0.279 0.000 1.176 91 A CA 1.487 53.053 52.037 -0.784 0.000 0.631 91 A CB -0.483 17.723 19.000 -1.324 0.000 0.814 91 A HN 0.476 nan 8.150 nan 0.000 0.446 92 L N -1.169 119.926 121.223 -0.214 0.000 2.791 92 L HA 0.159 4.499 4.340 0.000 0.000 0.239 92 L C -0.160 176.662 176.870 -0.080 0.000 1.203 92 L CA -0.126 54.638 54.840 -0.127 0.000 1.002 92 L CB -0.714 41.273 42.059 -0.121 0.000 1.295 92 L HN 0.480 nan 8.230 nan 0.000 0.504 93 N N 0.852 119.516 118.700 -0.059 0.000 2.721 93 N HA -0.240 4.500 4.740 0.000 0.000 0.249 93 N C 0.957 176.454 175.510 -0.023 0.000 1.072 93 N CA 0.544 53.579 53.050 -0.026 0.000 0.710 93 N CB -0.962 37.515 38.487 -0.017 0.000 0.993 93 N HN 0.637 nan 8.380 nan 0.000 0.547 94 G N -1.079 107.703 108.800 -0.029 0.000 2.176 94 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 94 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 94 G C -0.472 174.418 174.900 -0.016 0.000 0.986 94 G CA 0.103 45.193 45.100 -0.018 0.000 0.643 94 G HN 0.488 nan 8.290 nan 0.000 0.522 95 D N 0.324 120.708 120.400 -0.028 0.000 2.458 95 D HA 0.556 5.196 4.640 0.000 0.000 0.258 95 D C 1.721 178.012 176.300 -0.015 0.000 1.134 95 D CA -0.542 53.450 54.000 -0.012 0.000 0.915 95 D CB 0.330 41.116 40.800 -0.024 0.000 1.028 95 D HN 0.111 nan 8.370 nan 0.000 0.508 96 L N 1.118 122.337 121.223 -0.006 0.000 2.456 96 L HA -0.101 4.239 4.340 0.000 0.000 0.224 96 L C 2.137 179.024 176.870 0.027 0.000 1.148 96 L CA 0.761 55.596 54.840 -0.009 0.000 0.825 96 L CB -0.240 41.811 42.059 -0.014 0.000 0.937 96 L HN 0.340 nan 8.230 nan 0.000 0.450 97 S N -1.205 114.543 115.700 0.080 0.000 2.515 97 S HA -0.106 4.364 4.470 0.000 0.000 0.231 97 S C 1.676 176.406 174.600 0.217 0.000 0.987 97 S CA 0.370 58.680 58.200 0.185 0.000 0.936 97 S CB -0.200 63.187 63.200 0.312 0.000 0.766 97 S HN 0.397 nan 8.310 nan 0.000 0.528 98 K N 0.706 121.137 120.400 0.052 0.000 2.525 98 K HA 0.237 4.557 4.320 0.000 0.000 0.192 98 K C -0.033 176.560 176.600 -0.012 0.000 1.029 98 K CA 0.089 56.351 56.287 -0.042 0.000 1.029 98 K CB -0.222 32.204 32.500 -0.124 0.000 0.814 98 K HN 0.501 nan 8.250 nan 0.000 0.503 99 I N 2.121 122.696 120.570 0.009 0.000 2.581 99 I HA -0.068 4.102 4.170 0.000 0.000 0.285 99 I C 1.376 177.512 176.117 0.031 0.000 1.129 99 I CA 0.251 61.552 61.300 0.002 0.000 1.397 99 I CB 0.580 38.577 38.000 -0.006 0.000 1.399 99 I HN 0.103 nan 8.210 nan 0.000 0.537 100 R N 4.175 124.688 120.500 0.020 0.000 2.090 100 R HA 0.143 4.483 4.340 0.000 0.000 0.219 100 R C 0.521 176.836 176.300 0.025 0.000 1.100 100 R CA 0.320 56.440 56.100 0.034 0.000 0.991 100 R CB 0.080 30.395 30.300 0.026 0.000 0.893 100 R HN 0.461 nan 8.270 nan 0.000 0.443 101 R N 0.127 120.633 120.500 0.010 0.000 2.563 101 R HA 0.154 4.494 4.340 0.000 0.000 0.262 101 R C -1.827 174.471 176.300 -0.003 0.000 1.128 101 R CA -0.319 55.787 56.100 0.011 0.000 0.969 101 R CB 1.436 31.742 30.300 0.011 0.000 1.251 101 R HN -0.134 nan 8.270 nan 0.000 0.442 102 V N 7.068 126.988 119.914 0.010 0.000 2.415 102 V HA 0.109 4.229 4.120 0.000 0.000 0.267 102 V C 1.350 177.458 176.094 0.023 0.000 1.042 102 V CA -0.277 62.020 62.300 -0.005 0.000 1.000 102 V CB 0.619 32.435 31.823 -0.012 0.000 1.015 102 V HN 0.708 nan 8.190 nan 0.000 0.478 103 I N 3.214 123.771 120.570 -0.021 0.000 2.277 103 I HA 0.103 4.273 4.170 0.000 0.000 0.243 103 I C 0.996 177.117 176.117 0.008 0.000 1.094 103 I CA 1.200 62.491 61.300 -0.014 0.000 1.393 103 I CB -0.313 37.655 38.000 -0.054 0.000 1.078 103 I HN 0.587 nan 8.210 nan 0.000 0.417 104 K N 0.261 120.645 120.400 -0.026 0.000 2.543 104 K HA 0.562 4.882 4.320 0.000 0.000 0.255 104 K C -1.760 174.796 176.600 -0.073 0.000 0.934 104 K CA -0.286 55.991 56.287 -0.017 0.000 0.810 104 K CB 1.598 34.078 32.500 -0.033 0.000 1.315 104 K HN -0.052 nan 8.250 nan 0.000 0.433 105 L N 3.620 124.802 121.223 -0.068 0.000 2.341 105 L HA 0.530 4.870 4.340 0.000 0.000 0.278 105 L C -0.766 176.020 176.870 -0.140 0.000 1.005 105 L CA -1.002 53.751 54.840 -0.144 0.000 0.818 105 L CB 2.047 43.966 42.059 -0.234 0.000 1.259 105 L HN 0.679 nan 8.230 nan 0.000 0.418 106 N N 1.611 120.178 118.700 -0.221 0.000 2.444 106 N HA 0.465 5.205 4.740 0.000 0.000 0.262 106 N C -0.132 174.935 175.510 -0.739 0.000 0.974 106 N CA -0.285 52.501 53.050 -0.441 0.000 0.933 106 N CB 1.761 39.999 38.487 -0.415 0.000 1.137 106 N HN 0.725 nan 8.380 nan 0.000 0.498 107 G N 1.788 110.225 108.800 -0.606 0.000 2.377 107 G HA2 0.472 4.432 3.960 0.000 0.000 0.316 107 G HA3 0.472 4.432 3.960 0.000 0.000 0.316 107 G C -1.026 173.628 174.900 -0.410 0.000 1.115 107 G CA -0.330 44.515 45.100 -0.425 0.000 0.952 107 G HN 0.371 nan 8.290 nan 0.000 0.441 108 F N 2.258 122.235 119.950 0.044 0.000 2.388 108 F HA 0.440 4.967 4.527 0.000 0.000 0.358 108 F C 0.097 175.930 175.800 0.054 0.000 1.122 108 F CA -1.140 56.889 58.000 0.049 0.000 1.056 108 F CB 2.229 41.253 39.000 0.039 0.000 1.155 108 F HN 0.145 nan 8.300 nan 0.000 0.461 109 V N 3.390 123.444 119.914 0.232 0.000 2.350 109 V HA 0.600 4.720 4.120 0.000 0.000 0.285 109 V C 0.218 176.400 176.094 0.146 0.000 1.014 109 V CA -1.274 61.128 62.300 0.169 0.000 0.831 109 V CB 1.131 33.072 31.823 0.196 0.000 1.000 109 V HN 0.893 nan 8.190 nan 0.000 0.433 110 A N 4.261 127.137 122.820 0.093 0.000 2.515 110 A HA 0.551 4.871 4.320 0.000 0.000 0.263 110 A C 0.492 178.099 177.584 0.039 0.000 1.096 110 A CA 0.332 52.405 52.037 0.060 0.000 0.769 110 A CB -0.059 18.960 19.000 0.031 0.000 1.040 110 A HN 0.769 nan 8.150 nan 0.000 0.505 111 S N 0.887 116.633 115.700 0.078 0.000 2.536 111 S HA 0.552 5.022 4.470 0.000 0.000 0.287 111 S C 0.029 174.690 174.600 0.102 0.000 1.101 111 S CA -0.473 57.801 58.200 0.124 0.000 0.950 111 S CB 1.661 65.035 63.200 0.291 0.000 1.056 111 S HN 1.336 nan 8.310 nan 0.000 0.481 112 V N 1.136 121.107 119.914 0.097 0.000 2.924 112 V HA 0.347 4.467 4.120 0.000 0.000 0.305 112 V C -2.156 174.022 176.094 0.140 0.000 1.073 112 V CA -1.303 61.055 62.300 0.097 0.000 1.098 112 V CB -0.043 31.824 31.823 0.073 0.000 1.000 112 V HN 0.619 nan 8.190 nan 0.000 0.484 113 P HA -0.022 nan 4.420 nan 0.000 0.225 113 P C 0.964 178.314 177.300 0.083 0.000 1.148 113 P CA 1.007 64.156 63.100 0.081 0.000 0.779 113 P CB 0.169 31.901 31.700 0.053 0.000 0.780 114 E N -1.872 118.388 120.200 0.100 0.000 2.481 114 E HA 0.036 4.386 4.350 0.000 0.000 0.195 114 E C 0.195 176.867 176.600 0.121 0.000 1.047 114 E CA 0.037 56.491 56.400 0.090 0.000 0.867 114 E CB -0.549 29.200 29.700 0.082 0.000 0.858 114 E HN 0.234 nan 8.360 nan 0.000 0.513 115 F N 0.930 120.896 119.950 0.027 0.000 2.411 115 F HA 0.249 4.776 4.527 0.000 0.000 0.355 115 F C 0.582 176.408 175.800 0.043 0.000 1.117 115 F CA -1.107 56.911 58.000 0.031 0.000 1.139 115 F CB 0.973 39.989 39.000 0.027 0.000 1.120 115 F HN -0.163 nan 8.300 nan 0.000 0.493 116 V N 1.898 121.351 119.914 -0.767 0.000 3.070 116 V HA 0.409 4.529 4.120 0.000 0.000 0.355 116 V C -0.158 175.641 176.094 -0.492 0.000 1.400 116 V CA -0.166 61.851 62.300 -0.471 0.000 1.170 116 V CB -0.117 31.593 31.823 -0.188 0.000 1.169 116 V HN 0.791 nan 8.190 nan 0.000 0.554 117 E N 0.339 119.876 120.200 -1.106 0.000 2.815 117 E HA 0.217 4.568 4.350 0.000 0.000 0.211 117 E C 0.856 177.252 176.600 -0.340 0.000 1.004 117 E CA -0.250 55.780 56.400 -0.617 0.000 1.173 117 E CB 0.910 30.330 29.700 -0.466 0.000 1.163 117 E HN 0.551 nan 8.360 nan 0.000 0.449 118 Q N 0.133 119.870 119.800 -0.105 0.000 2.181 118 Q HA -0.223 4.117 4.340 0.000 0.000 0.205 118 Q C 1.996 178.057 176.000 0.102 0.000 0.980 118 Q CA 1.583 57.477 55.803 0.151 0.000 0.862 118 Q CB -0.278 28.556 28.738 0.161 0.000 0.905 118 Q HN 0.546 nan 8.270 nan 0.000 0.429 119 H N -0.189 118.880 119.070 -0.001 0.000 2.353 119 H HA -0.083 4.473 4.556 0.000 0.000 0.300 119 H C 1.823 177.166 175.328 0.025 0.000 1.090 119 H CA 1.273 57.323 56.048 0.003 0.000 1.327 119 H CB -0.745 29.006 29.762 -0.019 0.000 1.383 119 H HN 0.263 nan 8.280 nan 0.000 0.508 120 L N 0.629 121.536 121.223 -0.528 0.000 2.093 120 L HA -0.110 4.230 4.340 0.000 0.000 0.208 120 L C 2.942 179.775 176.870 -0.062 0.000 1.085 120 L CA 0.806 55.485 54.840 -0.269 0.000 0.755 120 L CB -0.368 41.509 42.059 -0.303 0.000 0.904 120 L HN 0.102 nan 8.230 nan 0.000 0.435 121 V N 0.155 120.074 119.914 0.009 0.000 2.295 121 V HA -0.279 3.841 4.120 0.000 0.000 0.246 121 V C 2.385 178.499 176.094 0.035 0.000 1.049 121 V CA 1.484 63.820 62.300 0.060 0.000 1.024 121 V CB -0.340 31.561 31.823 0.131 0.000 0.648 121 V HN 0.296 nan 8.190 nan 0.000 0.447 122 I N 0.709 121.301 120.570 0.037 0.000 2.614 122 I HA -0.120 4.050 4.170 0.000 0.000 0.258 122 I C 2.180 178.317 176.117 0.034 0.000 1.189 122 I CA 1.015 62.331 61.300 0.026 0.000 1.462 122 I CB -1.685 36.330 38.000 0.025 0.000 1.092 122 I HN 0.372 nan 8.210 nan 0.000 0.442 123 N N 1.712 120.432 118.700 0.033 0.000 2.192 123 N HA -0.162 4.578 4.740 0.000 0.000 0.188 123 N C 2.047 177.575 175.510 0.030 0.000 1.013 123 N CA 1.483 54.554 53.050 0.036 0.000 0.863 123 N CB -0.708 37.791 38.487 0.019 0.000 0.990 123 N HN 0.440 nan 8.380 nan 0.000 0.430 124 G N 0.534 109.346 108.800 0.019 0.000 2.529 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 124 G C 1.640 176.534 174.900 -0.010 0.000 1.177 124 G CA 1.583 46.690 45.100 0.012 0.000 0.773 124 G HN 0.490 nan 8.290 nan 0.000 0.573 125 A N 0.288 123.094 122.820 -0.023 0.000 1.873 125 A HA 0.082 4.402 4.320 0.000 0.000 0.215 125 A C 2.728 180.301 177.584 -0.019 0.000 1.186 125 A CA 2.224 54.226 52.037 -0.059 0.000 0.616 125 A CB -0.585 18.366 19.000 -0.082 0.000 0.823 125 A HN 0.330 nan 8.150 nan 0.000 0.442 126 S N 0.709 116.447 115.700 0.064 0.000 2.368 126 S HA -0.140 4.330 4.470 0.000 0.000 0.224 126 S C 1.877 176.569 174.600 0.155 0.000 1.029 126 S CA 1.305 59.642 58.200 0.228 0.000 0.988 126 S CB -0.430 62.941 63.200 0.286 0.000 0.838 126 S HN 0.646 nan 8.310 nan 0.000 0.462 127 N N 1.752 120.497 118.700 0.074 0.000 2.142 127 N HA -0.009 4.731 4.740 0.000 0.000 0.186 127 N C 1.734 177.268 175.510 0.041 0.000 1.023 127 N CA 0.701 53.781 53.050 0.050 0.000 0.852 127 N CB -0.680 37.830 38.487 0.038 0.000 0.998 127 N HN 0.323 nan 8.380 nan 0.000 0.424 128 L N 0.762 121.996 121.223 0.019 0.000 2.012 128 L HA -0.123 4.217 4.340 0.000 0.000 0.210 128 L C 1.932 178.799 176.870 -0.005 0.000 1.073 128 L CA 1.207 56.045 54.840 -0.005 0.000 0.748 128 L CB -0.173 41.839 42.059 -0.079 0.000 0.891 128 L HN 0.045 nan 8.230 nan 0.000 0.431 129 I N 0.188 120.754 120.570 -0.008 0.000 2.202 129 I HA -0.239 3.931 4.170 0.000 0.000 0.242 129 I C 2.801 178.941 176.117 0.038 0.000 1.091 129 I CA 1.499 62.793 61.300 -0.010 0.000 1.368 129 I CB -1.591 36.371 38.000 -0.065 0.000 1.058 129 I HN 0.370 nan 8.210 nan 0.000 0.410 130 A N 0.336 123.205 122.820 0.082 0.000 1.930 130 A HA -0.172 4.148 4.320 0.000 0.000 0.217 130 A C 2.405 180.010 177.584 0.036 0.000 1.175 130 A CA 2.225 54.302 52.037 0.066 0.000 0.627 130 A CB -0.994 18.042 19.000 0.059 0.000 0.815 130 A HN 0.399 nan 8.150 nan 0.000 0.443 131 T N -0.142 114.432 114.554 0.033 0.000 2.746 131 T HA -0.130 4.220 4.350 0.000 0.000 0.267 131 T C 1.971 176.684 174.700 0.021 0.000 1.039 131 T CA 2.096 64.212 62.100 0.026 0.000 1.142 131 T CB -0.576 68.311 68.868 0.033 0.000 0.866 131 T HN 0.647 nan 8.240 nan 0.000 0.444 132 V N -0.716 119.210 119.914 0.018 0.000 2.788 132 V HA 0.236 4.356 4.120 0.000 0.000 0.251 132 V C 1.937 178.035 176.094 0.007 0.000 1.068 132 V CA 1.113 63.421 62.300 0.012 0.000 1.090 132 V CB -0.720 31.109 31.823 0.010 0.000 0.710 132 V HN 0.418 nan 8.190 nan 0.000 0.467 133 L N 0.650 121.879 121.223 0.010 0.000 2.590 133 L HA 0.577 4.917 4.340 0.000 0.000 0.227 133 L C 1.639 178.518 176.870 0.015 0.000 1.099 133 L CA 0.565 55.412 54.840 0.011 0.000 0.872 133 L CB -0.429 41.638 42.059 0.013 0.000 1.088 133 L HN 0.634 nan 8.230 nan 0.000 0.479 134 G N 1.381 110.190 108.800 0.016 0.000 2.552 134 G HA2 -0.440 3.520 3.960 0.000 0.000 0.265 134 G HA3 -0.440 3.520 3.960 0.000 0.000 0.265 134 G C 0.637 175.548 174.900 0.019 0.000 1.234 134 G CA 0.622 45.731 45.100 0.015 0.000 0.944 134 G HN 0.291 nan 8.290 nan 0.000 0.568 135 E N 1.498 121.707 120.200 0.015 0.000 2.070 135 E HA -0.059 4.291 4.350 0.000 0.000 0.197 135 E C 0.495 177.107 176.600 0.019 0.000 1.004 135 E CA 2.607 59.014 56.400 0.012 0.000 0.805 135 E CB -1.141 28.564 29.700 0.010 0.000 0.744 135 E HN 0.353 nan 8.360 nan 0.000 0.451 136 P HA -0.080 nan 4.420 nan 0.000 0.220 136 P C 1.164 178.489 177.300 0.041 0.000 1.144 136 P CA 1.809 64.927 63.100 0.030 0.000 0.800 136 P CB -0.303 31.416 31.700 0.032 0.000 0.772 137 G N -0.828 108.002 108.800 0.050 0.000 2.572 137 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 137 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 137 G C 0.664 175.680 174.900 0.192 0.000 1.133 137 G CA -0.176 44.978 45.100 0.090 0.000 0.791 137 G HN 0.266 nan 8.290 nan 0.000 0.538 138 R N 1.434 121.985 120.500 0.085 0.000 2.442 138 R HA 0.328 4.669 4.340 0.000 0.000 0.291 138 R C -0.173 176.121 176.300 -0.010 0.000 1.069 138 R CA -0.003 56.082 56.100 -0.025 0.000 1.022 138 R CB 0.289 30.547 30.300 -0.072 0.000 0.976 138 R HN 0.542 nan 8.270 nan 0.000 0.443 139 H N -0.231 118.825 119.070 -0.024 0.000 2.928 139 H HA 0.535 5.091 4.556 0.000 0.000 0.371 139 H C -0.929 174.382 175.328 -0.029 0.000 1.186 139 H CA -1.173 54.856 56.048 -0.031 0.000 1.134 139 H CB 1.184 30.922 29.762 -0.040 0.000 1.824 139 H HN 0.637 nan 8.280 nan 0.000 0.554 140 A N 1.617 124.475 122.820 0.063 0.000 2.346 140 A HA 0.535 4.855 4.320 0.000 0.000 0.252 140 A C 0.307 177.951 177.584 0.100 0.000 1.089 140 A CA -0.280 51.777 52.037 0.033 0.000 0.797 140 A CB 0.343 19.354 19.000 0.019 0.000 1.047 140 A HN 0.815 nan 8.150 nan 0.000 0.494 141 R N -0.954 119.578 120.500 0.053 0.000 2.663 141 R HA 0.587 4.927 4.340 0.000 0.000 0.267 141 R C -1.449 174.854 176.300 0.005 0.000 1.038 141 R CA -0.140 55.993 56.100 0.056 0.000 0.886 141 R CB 1.888 32.246 30.300 0.097 0.000 1.249 141 R HN 1.163 nan 8.270 nan 0.000 0.463 142 A N 1.381 124.182 122.820 -0.031 0.000 2.401 142 A HA 0.884 5.204 4.320 0.000 0.000 0.310 142 A C -1.502 176.042 177.584 -0.066 0.000 1.075 142 A CA -0.413 51.602 52.037 -0.038 0.000 0.746 142 A CB 1.956 20.937 19.000 -0.031 0.000 1.277 142 A HN 0.734 nan 8.150 nan 0.000 0.425 143 A N 1.171 123.980 122.820 -0.018 0.000 2.353 143 A HA 0.736 5.056 4.320 0.000 0.000 0.299 143 A C -0.541 177.071 177.584 0.047 0.000 1.089 143 A CA -0.113 51.925 52.037 0.002 0.000 0.736 143 A CB 0.937 19.970 19.000 0.055 0.000 1.195 143 A HN 2.255 nan 8.150 nan 0.000 0.447 144 V N -0.063 119.899 119.914 0.079 0.000 3.114 144 V HA 1.009 5.129 4.120 0.000 0.000 0.308 144 V C 0.288 176.486 176.094 0.174 0.000 1.168 144 V CA -0.102 62.276 62.300 0.130 0.000 1.015 144 V CB 1.306 33.230 31.823 0.168 0.000 1.050 144 V HN 1.388 nan 8.190 nan 0.000 0.433 148 S N -1.383 114.318 115.700 0.002 0.000 2.645 148 S HA 0.718 5.188 4.470 0.000 0.000 0.268 148 S C -1.465 173.127 174.600 -0.013 0.000 1.110 148 S CA -0.561 57.636 58.200 -0.004 0.000 0.823 148 S CB 0.771 63.961 63.200 -0.018 0.000 1.091 148 S HN 0.882 nan 8.310 nan 0.000 0.466 149 L N 0.163 121.382 121.223 -0.007 0.000 2.415 149 L HA 0.642 4.982 4.340 0.000 0.000 0.256 149 L C -2.791 174.071 176.870 -0.013 0.000 1.010 149 L CA -2.543 52.294 54.840 -0.004 0.000 0.826 149 L CB 2.341 44.427 42.059 0.045 0.000 1.405 149 L HN 0.460 nan 8.230 nan 0.000 0.410 150 P HA 0.045 nan 4.420 nan 0.000 0.261 150 P C -0.439 176.909 177.300 0.080 0.000 1.173 150 P CA 0.390 63.434 63.100 -0.094 0.000 0.760 150 P CB -0.017 31.687 31.700 0.007 0.000 0.783 151 F N 0.457 120.410 119.950 0.006 0.000 3.006 151 F HA -0.285 4.242 4.527 0.000 0.000 0.289 151 F C 1.145 176.950 175.800 0.007 0.000 0.772 151 F CA 0.930 58.936 58.000 0.010 0.000 1.162 151 F CB -2.639 36.371 39.000 0.017 0.000 1.382 151 F HN 0.403 nan 8.300 nan 0.000 0.406 152 N N -0.976 117.781 118.700 0.094 0.000 2.741 152 N HA -0.183 4.557 4.740 0.000 0.000 0.251 152 N C 0.339 175.896 175.510 0.079 0.000 1.112 152 N CA 0.813 53.902 53.050 0.064 0.000 0.750 152 N CB -0.986 37.531 38.487 0.051 0.000 1.119 152 N HN 0.899 nan 8.380 nan 0.000 0.561 153 A N -0.448 122.441 122.820 0.114 0.000 2.531 153 A HA 0.305 4.625 4.320 0.000 0.000 0.236 153 A C 1.486 179.107 177.584 0.063 0.000 1.062 153 A CA 0.816 52.910 52.037 0.095 0.000 0.760 153 A CB 0.161 19.234 19.000 0.122 0.000 0.995 153 A HN 0.397 nan 8.150 nan 0.000 0.501 154 S N 0.077 115.803 115.700 0.043 0.000 2.436 154 S HA 0.140 4.611 4.470 0.000 0.000 0.228 154 S C 0.449 175.075 174.600 0.044 0.000 1.014 154 S CA 0.982 59.196 58.200 0.023 0.000 0.950 154 S CB -0.153 63.043 63.200 -0.008 0.000 0.784 154 S HN 0.613 nan 8.310 nan 0.000 0.504 155 V N 0.812 120.764 119.914 0.064 0.000 3.012 155 V HA 0.511 4.631 4.120 0.000 0.000 0.307 155 V C -0.794 175.367 176.094 0.112 0.000 1.166 155 V CA -0.956 61.396 62.300 0.087 0.000 0.974 155 V CB 2.394 34.250 31.823 0.054 0.000 1.040 155 V HN 0.197 nan 8.190 nan 0.000 0.428 156 E N 3.101 123.405 120.200 0.173 0.000 2.292 156 E HA 0.750 5.100 4.350 0.000 0.000 0.272 156 E C -1.989 174.749 176.600 0.231 0.000 0.881 156 E CA -0.634 55.893 56.400 0.211 0.000 0.754 156 E CB 2.332 32.181 29.700 0.248 0.000 1.201 156 E HN 0.693 nan 8.360 nan 0.000 0.425 157 I N 3.539 124.189 120.570 0.133 0.000 2.569 157 I HA 0.290 4.460 4.170 0.000 0.000 0.290 157 I C -0.888 175.259 176.117 0.049 0.000 1.088 157 I CA -0.965 60.341 61.300 0.010 0.000 1.047 157 I CB 1.838 39.801 38.000 -0.061 0.000 1.237 157 I HN 0.562 nan 8.210 nan 0.000 0.421 158 D N 5.329 125.748 120.400 0.032 0.000 2.449 158 D HA 0.877 5.517 4.640 0.000 0.000 0.250 158 D C -0.884 175.405 176.300 -0.019 0.000 1.050 158 D CA -0.768 53.274 54.000 0.070 0.000 1.024 158 D CB 2.174 43.083 40.800 0.182 0.000 1.218 158 D HN 0.676 nan 8.370 nan 0.000 0.566 159 A N -0.408 122.405 122.820 -0.012 0.000 2.606 159 A HA 0.660 4.980 4.320 0.000 0.000 0.293 159 A C -1.408 176.096 177.584 -0.133 0.000 1.082 159 A CA -0.857 51.131 52.037 -0.082 0.000 0.685 159 A CB 1.091 20.030 19.000 -0.101 0.000 1.284 159 A HN 0.527 nan 8.150 nan 0.000 0.408 160 I N 1.054 121.501 120.570 -0.206 0.000 2.466 160 I HA 0.561 4.731 4.170 0.000 0.000 0.289 160 I C -1.009 174.979 176.117 -0.216 0.000 1.026 160 I CA -0.936 60.151 61.300 -0.355 0.000 1.078 160 I CB 2.121 39.831 38.000 -0.483 0.000 1.249 160 I HN 0.337 nan 8.210 nan 0.000 0.429 161 V N 4.908 124.708 119.914 -0.190 0.000 2.588 161 V HA 0.327 4.447 4.120 0.000 0.000 0.304 161 V C -0.212 175.829 176.094 -0.089 0.000 1.042 161 V CA -0.744 61.487 62.300 -0.113 0.000 0.877 161 V CB 2.037 33.802 31.823 -0.098 0.000 0.996 161 V HN 0.728 nan 8.190 nan 0.000 0.425 162 E N 4.600 124.767 120.200 -0.056 0.000 2.229 162 E HA 0.569 4.919 4.350 0.000 0.000 0.283 162 E C -0.876 175.709 176.600 -0.025 0.000 1.030 162 E CA -0.402 55.980 56.400 -0.031 0.000 0.836 162 E CB 1.039 30.730 29.700 -0.016 0.000 1.068 162 E HN 0.719 nan 8.360 nan 0.000 0.401 163 I N 1.070 121.626 120.570 -0.023 0.000 2.740 163 I HA 0.480 4.650 4.170 0.000 0.000 0.303 163 I C -0.248 175.854 176.117 -0.025 0.000 1.044 163 I CA -1.225 60.057 61.300 -0.030 0.000 1.064 163 I CB 1.714 39.685 38.000 -0.048 0.000 1.249 163 I HN 0.383 nan 8.210 nan 0.000 0.433 164 D N 0.000 120.377 120.400 -0.038 0.000 6.856 164 D HA 0.000 4.640 4.640 0.000 0.000 0.175 164 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 164 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683