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 1y82_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLPPDITFDS LALIKXHSQS XKKILEITLA KFTVNLSIVT VYRYLTVRAY DATA SEQUENCE LKKNIELELD VLKDIYNIVP LNEEIAIKAA QIEADLXRKG XXPDIEDVLT DATA SEQUENCE AATAIYTKSL LITDDSKRYE PXRRFGLDTX PLDKFVKEVE LXVEKEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.291 177.300 -0.015 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 3 L N 4.243 125.462 121.223 -0.007 0.000 2.380 3 L HA 0.392 4.731 4.340 -0.001 0.000 0.273 3 L C -1.746 175.121 176.870 -0.004 0.000 1.138 3 L CA -1.585 53.255 54.840 -0.001 0.000 0.832 3 L CB -0.025 42.040 42.059 0.009 0.000 1.124 3 L HN -0.001 nan 8.230 nan 0.000 0.454 4 P HA 0.225 nan 4.420 nan 0.000 0.271 4 P C -2.552 174.785 177.300 0.063 0.000 1.216 4 P CA -1.212 61.873 63.100 -0.025 0.000 0.776 4 P CB -0.152 31.528 31.700 -0.033 0.000 0.881 5 P HA 0.062 nan 4.420 nan 0.000 0.267 5 P C -0.321 177.134 177.300 0.259 0.000 1.200 5 P CA 0.449 63.681 63.100 0.219 0.000 0.772 5 P CB 0.388 32.299 31.700 0.352 0.000 0.855 6 D N 2.050 122.531 120.400 0.134 0.000 2.225 6 D HA 0.339 4.979 4.640 -0.001 0.000 0.248 6 D C 0.397 176.695 176.300 -0.003 0.000 1.096 6 D CA 0.155 54.202 54.000 0.078 0.000 0.863 6 D CB 0.876 41.695 40.800 0.032 0.000 1.156 6 D HN 0.294 nan 8.370 nan 0.000 0.450 7 I N -1.658 118.875 120.570 -0.063 0.000 3.145 7 I HA 0.703 4.872 4.170 -0.001 0.000 0.313 7 I C -0.406 175.527 176.117 -0.306 0.000 1.122 7 I CA -0.619 60.508 61.300 -0.288 0.000 0.987 7 I CB 2.652 40.320 38.000 -0.554 0.000 1.236 7 I HN 0.166 nan 8.210 nan 0.000 0.453 8 T N 0.846 115.088 114.554 -0.520 0.000 2.754 8 T HA 0.730 5.079 4.350 -0.001 0.000 0.296 8 T C -1.912 172.295 174.700 -0.821 0.000 1.205 8 T CA -0.423 61.416 62.100 -0.435 0.000 1.009 8 T CB 1.358 70.082 68.868 -0.239 0.000 1.368 8 T HN 0.498 nan 8.240 nan 0.000 0.509 9 F N 1.296 121.091 119.950 -0.259 0.000 2.599 9 F HA 0.477 5.003 4.527 -0.001 0.000 0.311 9 F C -0.046 175.643 175.800 -0.186 0.000 1.076 9 F CA -0.846 57.012 58.000 -0.236 0.000 0.937 9 F CB 1.734 40.604 39.000 -0.215 0.000 1.282 9 F HN 0.663 nan 8.300 nan 0.000 0.460 10 D N -0.766 119.650 120.400 0.027 0.000 2.423 10 D HA 0.217 4.856 4.640 -0.001 0.000 0.255 10 D C 0.998 177.344 176.300 0.076 0.000 1.174 10 D CA -0.264 53.763 54.000 0.045 0.000 1.008 10 D CB 0.606 41.469 40.800 0.105 0.000 1.101 10 D HN 0.431 nan 8.370 nan 0.000 0.516 11 S N -0.338 115.397 115.700 0.058 0.000 2.382 11 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 11 S C 2.017 176.666 174.600 0.080 0.000 1.027 11 S CA 0.538 58.773 58.200 0.057 0.000 0.991 11 S CB -0.807 62.403 63.200 0.017 0.000 0.823 11 S HN 0.521 nan 8.310 nan 0.000 0.469 12 L N 1.170 122.436 121.223 0.071 0.000 2.083 12 L HA -0.032 4.307 4.340 -0.001 0.000 0.209 12 L C 3.122 180.044 176.870 0.087 0.000 1.083 12 L CA 1.245 56.126 54.840 0.069 0.000 0.752 12 L CB -0.724 41.370 42.059 0.058 0.000 0.899 12 L HN 0.487 nan 8.230 nan 0.000 0.433 13 A N -0.480 122.404 122.820 0.107 0.000 1.970 13 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 13 A C 2.143 179.754 177.584 0.044 0.000 1.170 13 A CA 0.968 53.081 52.037 0.127 0.000 0.645 13 A CB -0.451 18.686 19.000 0.229 0.000 0.816 13 A HN 0.288 nan 8.150 nan 0.000 0.447 14 L N 0.097 121.335 121.223 0.024 0.000 2.017 14 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 14 L C 2.193 179.144 176.870 0.135 0.000 1.073 14 L CA 1.679 56.468 54.840 -0.086 0.000 0.745 14 L CB -0.502 41.470 42.059 -0.145 0.000 0.894 14 L HN 0.416 nan 8.230 nan 0.000 0.432 15 I N -0.723 119.992 120.570 0.241 0.000 2.151 15 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 15 I C 1.515 177.746 176.117 0.189 0.000 1.080 15 I CA 1.100 62.570 61.300 0.283 0.000 1.339 15 I CB -0.354 37.727 38.000 0.136 0.000 1.039 15 I HN 0.206 nan 8.210 nan 0.000 0.409 19 S N 1.061 116.834 115.700 0.122 0.000 2.573 19 S HA -0.008 4.461 4.470 -0.001 0.000 0.277 19 S C 1.495 176.124 174.600 0.048 0.000 1.346 19 S CA 0.268 58.516 58.200 0.080 0.000 1.034 19 S CB 1.973 65.209 63.200 0.061 0.000 0.879 19 S HN 0.209 nan 8.310 nan 0.000 0.528 20 Q N 1.662 121.488 119.800 0.043 0.000 2.096 20 Q HA -0.090 4.250 4.340 -0.001 0.000 0.208 20 Q C 1.712 177.723 176.000 0.019 0.000 0.993 20 Q CA 1.625 57.446 55.803 0.029 0.000 0.862 20 Q CB -1.627 27.127 28.738 0.026 0.000 0.915 20 Q HN 1.080 nan 8.270 nan 0.000 0.416 24 K N 1.749 122.142 120.400 -0.012 0.000 2.057 24 K HA 0.150 4.470 4.320 -0.001 0.000 0.206 24 K C 1.924 178.525 176.600 0.002 0.000 1.050 24 K CA 1.869 58.153 56.287 -0.005 0.000 0.935 24 K CB -0.641 31.858 32.500 -0.002 0.000 0.715 24 K HN 0.208 nan 8.250 nan 0.000 0.439 25 I N 0.682 121.256 120.570 0.005 0.000 2.163 25 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 25 I C 2.283 178.427 176.117 0.046 0.000 1.085 25 I CA 1.087 62.403 61.300 0.026 0.000 1.347 25 I CB -0.885 37.135 38.000 0.033 0.000 1.044 25 I HN 0.337 nan 8.210 nan 0.000 0.408 26 L N 0.655 121.873 121.223 -0.008 0.000 1.990 26 L HA -0.246 4.093 4.340 -0.001 0.000 0.213 26 L C 2.596 179.461 176.870 -0.008 0.000 1.072 26 L CA 2.477 57.287 54.840 -0.050 0.000 0.755 26 L CB -0.982 40.966 42.059 -0.186 0.000 0.889 26 L HN 0.448 nan 8.230 nan 0.000 0.432 27 E N -0.508 119.682 120.200 -0.017 0.000 2.085 27 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 27 E C 2.130 178.747 176.600 0.028 0.000 0.994 27 E CA 1.723 58.119 56.400 -0.006 0.000 0.801 27 E CB -0.051 29.641 29.700 -0.012 0.000 0.743 27 E HN 0.535 nan 8.360 nan 0.000 0.453 28 I N 1.117 121.714 120.570 0.045 0.000 2.252 28 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 28 I C 2.403 178.611 176.117 0.152 0.000 1.102 28 I CA 1.209 62.548 61.300 0.066 0.000 1.385 28 I CB -1.637 36.392 38.000 0.048 0.000 1.064 28 I HN 0.139 nan 8.210 nan 0.000 0.414 29 T N 2.067 116.757 114.554 0.226 0.000 2.720 29 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 29 T C 2.148 177.074 174.700 0.377 0.000 1.037 29 T CA 1.186 63.549 62.100 0.438 0.000 1.144 29 T CB -0.350 68.792 68.868 0.456 0.000 0.864 29 T HN 0.255 nan 8.240 nan 0.000 0.444 30 L N 0.589 121.930 121.223 0.196 0.000 2.141 30 L HA -0.022 4.317 4.340 -0.001 0.000 0.209 30 L C 2.969 179.897 176.870 0.095 0.000 1.094 30 L CA 1.073 55.987 54.840 0.123 0.000 0.763 30 L CB -0.618 41.443 42.059 0.003 0.000 0.908 30 L HN 0.248 nan 8.230 nan 0.000 0.437 31 A N -0.171 122.690 122.820 0.069 0.000 2.016 31 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 31 A C 2.164 179.737 177.584 -0.018 0.000 1.162 31 A CA 1.140 53.188 52.037 0.019 0.000 0.662 31 A CB -0.061 18.940 19.000 0.002 0.000 0.812 31 A HN 0.330 nan 8.150 nan 0.000 0.450 32 K N -2.239 118.145 120.400 -0.028 0.000 2.380 32 K HA 0.327 4.646 4.320 -0.001 0.000 0.198 32 K C -1.032 175.245 176.600 -0.538 0.000 1.070 32 K CA -0.038 56.069 56.287 -0.301 0.000 1.040 32 K CB 0.609 32.852 32.500 -0.428 0.000 0.903 32 K HN 0.393 nan 8.250 nan 0.000 0.549 33 F N -0.077 119.938 119.950 0.109 0.000 2.613 33 F HA 0.268 4.795 4.527 -0.001 0.000 0.314 33 F C 0.047 175.910 175.800 0.106 0.000 1.075 33 F CA -1.025 57.047 58.000 0.119 0.000 0.945 33 F CB 1.882 40.993 39.000 0.185 0.000 1.310 33 F HN -0.381 nan 8.300 nan 0.000 0.467 34 T N 2.501 117.225 114.554 0.283 0.000 2.728 34 T HA 0.461 4.811 4.350 -0.001 0.000 0.296 34 T C -0.490 174.332 174.700 0.203 0.000 0.940 34 T CA -0.413 61.805 62.100 0.197 0.000 1.013 34 T CB 0.487 69.431 68.868 0.127 0.000 0.912 34 T HN 0.270 nan 8.240 nan 0.000 0.484 35 V N 5.557 125.615 119.914 0.239 0.000 2.333 35 V HA 0.328 4.447 4.120 -0.001 0.000 0.274 35 V C 0.097 176.293 176.094 0.170 0.000 1.028 35 V CA -1.042 61.400 62.300 0.236 0.000 0.851 35 V CB 0.658 32.748 31.823 0.444 0.000 1.000 35 V HN 0.756 nan 8.190 nan 0.000 0.456 36 N N 6.026 124.764 118.700 0.063 0.000 2.609 36 N HA 0.428 5.168 4.740 -0.001 0.000 0.234 36 N C -0.785 174.714 175.510 -0.018 0.000 1.001 36 N CA -0.220 52.852 53.050 0.037 0.000 0.926 36 N CB 1.872 40.375 38.487 0.028 0.000 1.130 36 N HN 0.547 nan 8.380 nan 0.000 0.510 37 L N 0.936 122.135 121.223 -0.040 0.000 2.292 37 L HA 0.257 4.596 4.340 -0.001 0.000 0.284 37 L C 1.133 177.976 176.870 -0.045 0.000 1.065 37 L CA -0.511 54.270 54.840 -0.098 0.000 0.806 37 L CB 1.364 43.287 42.059 -0.226 0.000 1.175 37 L HN 0.348 nan 8.230 nan 0.000 0.431 38 S N 2.072 117.749 115.700 -0.038 0.000 2.549 38 S HA 0.009 4.479 4.470 -0.001 0.000 0.283 38 S C 1.149 175.751 174.600 0.003 0.000 1.320 38 S CA -0.533 57.660 58.200 -0.011 0.000 1.058 38 S CB 0.487 63.685 63.200 -0.004 0.000 0.882 38 S HN 0.523 nan 8.310 nan 0.000 0.498 39 I N 6.077 126.659 120.570 0.021 0.000 2.399 39 I HA -0.121 4.049 4.170 -0.001 0.000 0.254 39 I C 1.774 177.952 176.117 0.101 0.000 1.146 39 I CA 1.506 62.834 61.300 0.048 0.000 1.412 39 I CB -0.259 37.762 38.000 0.036 0.000 1.076 39 I HN 0.631 nan 8.210 nan 0.000 0.432 40 V N -0.255 119.719 119.914 0.101 0.000 2.453 40 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 40 V C 2.377 178.540 176.094 0.114 0.000 1.048 40 V CA 2.159 64.568 62.300 0.183 0.000 1.049 40 V CB -1.144 30.762 31.823 0.139 0.000 0.672 40 V HN 0.442 nan 8.190 nan 0.000 0.457 41 T N 0.274 114.852 114.554 0.041 0.000 2.746 41 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 41 T C 1.981 176.682 174.700 0.001 0.000 1.039 41 T CA 1.607 63.705 62.100 -0.003 0.000 1.142 41 T CB -0.240 68.610 68.868 -0.030 0.000 0.866 41 T HN 0.286 nan 8.240 nan 0.000 0.444 42 V N 1.140 121.064 119.914 0.016 0.000 2.343 42 V HA -0.191 3.928 4.120 -0.001 0.000 0.247 42 V C 2.143 178.323 176.094 0.144 0.000 1.051 42 V CA 1.854 64.184 62.300 0.050 0.000 1.036 42 V CB -0.818 31.031 31.823 0.043 0.000 0.654 42 V HN 0.616 nan 8.190 nan 0.000 0.451 43 Y N 1.505 121.836 120.300 0.051 0.000 2.200 43 Y HA -0.135 4.414 4.550 -0.001 0.000 0.290 43 Y C 2.577 178.510 175.900 0.054 0.000 1.137 43 Y CA 1.398 59.527 58.100 0.048 0.000 1.163 43 Y CB -0.414 38.061 38.460 0.024 0.000 0.988 43 Y HN 0.019 nan 8.280 nan 0.000 0.518 44 R N -0.457 119.734 120.500 -0.514 0.000 2.092 44 R HA -0.183 4.157 4.340 -0.001 0.000 0.231 44 R C 2.169 178.344 176.300 -0.208 0.000 1.119 44 R CA 1.563 57.326 56.100 -0.561 0.000 0.970 44 R CB -1.444 28.627 30.300 -0.382 0.000 0.864 44 R HN 0.576 nan 8.270 nan 0.000 0.440 45 Y N 1.570 121.759 120.300 -0.184 0.000 2.145 45 Y HA -0.141 4.409 4.550 -0.001 0.000 0.286 45 Y C 2.088 177.935 175.900 -0.087 0.000 1.145 45 Y CA 1.502 59.528 58.100 -0.123 0.000 1.148 45 Y CB -0.324 38.062 38.460 -0.124 0.000 0.981 45 Y HN -0.096 nan 8.280 nan 0.000 0.507 46 L N -0.741 120.504 121.223 0.038 0.000 2.291 46 L HA -0.170 4.170 4.340 -0.001 0.000 0.214 46 L C 2.254 179.103 176.870 -0.035 0.000 1.120 46 L CA 1.307 56.144 54.840 -0.006 0.000 0.799 46 L CB -0.763 41.368 42.059 0.120 0.000 0.925 46 L HN 0.223 nan 8.230 nan 0.000 0.446 47 T N -0.321 114.204 114.554 -0.048 0.000 2.684 47 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 47 T C 2.044 176.714 174.700 -0.050 0.000 1.036 47 T CA 1.506 63.585 62.100 -0.036 0.000 1.148 47 T CB -0.223 68.573 68.868 -0.120 0.000 0.863 47 T HN 0.064 nan 8.240 nan 0.000 0.436 48 V N 1.872 121.706 119.914 -0.134 0.000 2.287 48 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 48 V C 2.760 178.803 176.094 -0.086 0.000 1.053 48 V CA 1.565 63.794 62.300 -0.118 0.000 1.027 48 V CB -0.512 31.194 31.823 -0.196 0.000 0.646 48 V HN 0.329 nan 8.190 nan 0.000 0.447 49 R N 0.510 120.886 120.500 -0.207 0.000 2.091 49 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 49 R C 2.327 178.596 176.300 -0.053 0.000 1.136 49 R CA 1.664 57.666 56.100 -0.164 0.000 0.959 49 R CB -1.355 28.797 30.300 -0.247 0.000 0.856 49 R HN 0.551 nan 8.270 nan 0.000 0.437 50 A N -0.022 122.790 122.820 -0.014 0.000 1.968 50 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 50 A C 2.055 179.665 177.584 0.043 0.000 1.169 50 A CA 0.857 52.906 52.037 0.020 0.000 0.638 50 A CB -0.637 18.388 19.000 0.042 0.000 0.812 50 A HN 0.356 nan 8.150 nan 0.000 0.446 51 Y N 0.566 120.837 120.300 -0.048 0.000 2.224 51 Y HA -0.077 4.473 4.550 -0.001 0.000 0.289 51 Y C 1.622 177.498 175.900 -0.040 0.000 1.146 51 Y CA 1.607 59.682 58.100 -0.040 0.000 1.182 51 Y CB -0.143 38.289 38.460 -0.046 0.000 0.983 51 Y HN 0.218 nan 8.280 nan 0.000 0.524 52 L N 0.474 121.693 121.223 -0.006 0.000 2.627 52 L HA -0.028 4.311 4.340 -0.001 0.000 0.233 52 L C 0.647 177.467 176.870 -0.083 0.000 1.144 52 L CA 0.593 55.393 54.840 -0.066 0.000 0.892 52 L CB -0.513 41.535 42.059 -0.019 0.000 1.039 52 L HN 0.135 nan 8.230 nan 0.000 0.442 53 K N -0.667 119.683 120.400 -0.083 0.000 3.129 53 K HA -0.150 4.169 4.320 -0.001 0.000 0.273 53 K C -0.070 176.507 176.600 -0.038 0.000 1.123 53 K CA 0.543 56.792 56.287 -0.064 0.000 0.800 53 K CB -1.036 31.415 32.500 -0.082 0.000 1.238 53 K HN 0.183 nan 8.250 nan 0.000 0.492 54 K N 0.929 121.311 120.400 -0.031 0.000 2.117 54 K HA 0.145 4.464 4.320 -0.001 0.000 0.240 54 K C 0.441 177.036 176.600 -0.008 0.000 1.031 54 K CA -0.586 55.689 56.287 -0.019 0.000 0.909 54 K CB 0.297 32.782 32.500 -0.025 0.000 1.097 54 K HN 0.022 nan 8.250 nan 0.000 0.492 55 N N 2.497 121.198 118.700 0.003 0.000 2.719 55 N HA 0.047 4.787 4.740 -0.001 0.000 0.243 55 N C 1.008 176.532 175.510 0.022 0.000 1.104 55 N CA -0.116 52.941 53.050 0.011 0.000 0.981 55 N CB -0.174 38.321 38.487 0.013 0.000 1.290 55 N HN 0.548 nan 8.380 nan 0.000 0.513 56 I N -0.243 120.341 120.570 0.023 0.000 2.394 56 I HA -0.107 4.062 4.170 -0.001 0.000 0.251 56 I C 1.070 177.216 176.117 0.049 0.000 1.136 56 I CA 1.008 62.331 61.300 0.039 0.000 1.425 56 I CB 0.114 38.138 38.000 0.039 0.000 1.079 56 I HN 0.111 nan 8.210 nan 0.000 0.425 57 E N 1.518 121.741 120.200 0.038 0.000 2.072 57 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 57 E C 2.030 178.653 176.600 0.039 0.000 0.985 57 E CA 1.315 57.738 56.400 0.038 0.000 0.801 57 E CB -0.352 29.365 29.700 0.028 0.000 0.750 57 E HN 0.398 nan 8.360 nan 0.000 0.452 58 L N 1.334 122.578 121.223 0.035 0.000 1.994 58 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 58 L C 1.842 178.739 176.870 0.046 0.000 1.071 58 L CA 1.892 56.753 54.840 0.035 0.000 0.745 58 L CB -0.318 41.758 42.059 0.029 0.000 0.892 58 L HN 0.117 nan 8.230 nan 0.000 0.431 59 E N -0.975 119.259 120.200 0.057 0.000 2.072 59 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 59 E C 2.124 178.778 176.600 0.090 0.000 0.985 59 E CA 1.167 57.615 56.400 0.081 0.000 0.801 59 E CB -0.358 29.401 29.700 0.099 0.000 0.750 59 E HN 0.349 nan 8.360 nan 0.000 0.452 60 L N 2.062 123.338 121.223 0.088 0.000 2.043 60 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 60 L C 1.534 178.444 176.870 0.068 0.000 1.075 60 L CA 1.908 56.800 54.840 0.086 0.000 0.752 60 L CB -0.391 41.716 42.059 0.080 0.000 0.891 60 L HN -0.022 nan 8.230 nan 0.000 0.432 61 D N -0.953 119.478 120.400 0.053 0.000 2.144 61 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 61 D C 2.317 178.639 176.300 0.036 0.000 0.984 61 D CA 1.552 55.577 54.000 0.041 0.000 0.834 61 D CB -0.152 40.667 40.800 0.032 0.000 0.955 61 D HN 0.317 nan 8.370 nan 0.000 0.465 62 V N 1.230 121.167 119.914 0.039 0.000 2.270 62 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 62 V C 2.711 178.815 176.094 0.016 0.000 1.043 62 V CA 1.058 63.374 62.300 0.026 0.000 1.014 62 V CB -0.507 31.340 31.823 0.039 0.000 0.645 62 V HN 0.187 nan 8.190 nan 0.000 0.447 63 L N -0.375 120.881 121.223 0.056 0.000 1.990 63 L HA -0.292 4.047 4.340 -0.001 0.000 0.213 63 L C 2.587 179.528 176.870 0.118 0.000 1.072 63 L CA 2.027 56.938 54.840 0.117 0.000 0.755 63 L CB -0.804 41.345 42.059 0.150 0.000 0.889 63 L HN 0.275 nan 8.230 nan 0.000 0.432 64 K N -0.284 120.169 120.400 0.089 0.000 2.173 64 K HA -0.259 4.060 4.320 -0.001 0.000 0.207 64 K C 1.621 178.252 176.600 0.051 0.000 1.046 64 K CA 1.968 58.300 56.287 0.075 0.000 0.929 64 K CB -0.143 32.390 32.500 0.055 0.000 0.720 64 K HN 0.271 nan 8.250 nan 0.000 0.453 65 D N -0.251 120.160 120.400 0.017 0.000 2.240 65 D HA -0.000 4.639 4.640 -0.001 0.000 0.206 65 D C 1.577 177.850 176.300 -0.045 0.000 0.963 65 D CA 0.629 54.625 54.000 -0.007 0.000 0.863 65 D CB 0.327 41.120 40.800 -0.013 0.000 0.973 65 D HN 0.320 nan 8.370 nan 0.000 0.501 66 I N -3.097 117.395 120.570 -0.130 0.000 3.854 66 I HA 0.206 4.376 4.170 -0.001 0.000 0.312 66 I C -0.537 175.410 176.117 -0.282 0.000 1.273 66 I CA -0.111 61.031 61.300 -0.263 0.000 1.298 66 I CB 0.222 37.966 38.000 -0.427 0.000 1.071 66 I HN -0.259 nan 8.210 nan 0.000 0.428 67 Y N 1.736 122.062 120.300 0.043 0.000 2.468 67 Y HA 0.434 4.984 4.550 -0.001 0.000 0.342 67 Y C -0.077 175.848 175.900 0.040 0.000 1.021 67 Y CA -1.913 56.215 58.100 0.046 0.000 1.079 67 Y CB 0.836 39.313 38.460 0.029 0.000 1.226 67 Y HN -0.049 nan 8.280 nan 0.000 0.460 68 N N 2.753 121.595 118.700 0.237 0.000 2.399 68 N HA 0.203 4.942 4.740 -0.001 0.000 0.259 68 N C -1.190 174.389 175.510 0.116 0.000 1.160 68 N CA 0.202 53.337 53.050 0.142 0.000 0.946 68 N CB -0.078 38.477 38.487 0.112 0.000 1.156 68 N HN 0.549 nan 8.380 nan 0.000 0.489 69 I N 3.663 124.292 120.570 0.099 0.000 2.312 69 I HA 0.150 4.320 4.170 -0.001 0.000 0.291 69 I C -0.304 175.841 176.117 0.046 0.000 1.031 69 I CA -0.927 60.411 61.300 0.064 0.000 1.293 69 I CB 1.100 39.141 38.000 0.068 0.000 1.403 69 I HN 0.165 nan 8.210 nan 0.000 0.484 70 V N 8.991 128.924 119.914 0.031 0.000 2.348 70 V HA 0.256 4.376 4.120 -0.001 0.000 0.270 70 V C -2.021 174.077 176.094 0.007 0.000 1.037 70 V CA -1.721 60.595 62.300 0.026 0.000 0.872 70 V CB 0.565 32.407 31.823 0.032 0.000 1.002 70 V HN 0.563 nan 8.190 nan 0.000 0.464 71 P HA 0.137 nan 4.420 nan 0.000 0.272 71 P C -0.536 176.741 177.300 -0.039 0.000 1.240 71 P CA -0.570 62.523 63.100 -0.012 0.000 0.791 71 P CB 0.587 32.280 31.700 -0.012 0.000 0.978 72 L N 2.777 123.976 121.223 -0.040 0.000 2.295 72 L HA 0.274 4.614 4.340 -0.001 0.000 0.288 72 L C 0.008 176.834 176.870 -0.075 0.000 1.079 72 L CA -0.129 54.673 54.840 -0.063 0.000 0.830 72 L CB -1.521 40.511 42.059 -0.045 0.000 1.200 72 L HN 0.356 nan 8.230 nan 0.000 0.438 73 N N 2.032 120.665 118.700 -0.111 0.000 2.671 73 N HA 0.276 5.015 4.740 -0.001 0.000 0.303 73 N C 0.495 175.935 175.510 -0.117 0.000 1.277 73 N CA -0.579 52.409 53.050 -0.103 0.000 0.933 73 N CB 0.233 38.656 38.487 -0.106 0.000 1.190 73 N HN 0.430 nan 8.380 nan 0.000 0.600 74 E N -0.483 119.662 120.200 -0.092 0.000 2.085 74 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 74 E C 0.980 177.516 176.600 -0.106 0.000 0.994 74 E CA 1.514 57.867 56.400 -0.079 0.000 0.801 74 E CB -0.052 29.619 29.700 -0.049 0.000 0.743 74 E HN 0.592 nan 8.360 nan 0.000 0.453 75 E N 0.399 120.509 120.200 -0.151 0.000 2.077 75 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 75 E C 1.916 178.323 176.600 -0.323 0.000 0.989 75 E CA 0.846 57.129 56.400 -0.194 0.000 0.800 75 E CB -0.053 29.522 29.700 -0.210 0.000 0.746 75 E HN 0.304 nan 8.360 nan 0.000 0.452 76 I N 0.325 120.631 120.570 -0.439 0.000 2.439 76 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 76 I C 2.224 178.241 176.117 -0.166 0.000 1.139 76 I CA 0.782 61.873 61.300 -0.348 0.000 1.438 76 I CB -0.230 37.569 38.000 -0.335 0.000 1.085 76 I HN 0.085 nan 8.210 nan 0.000 0.427 77 A N 1.174 123.912 122.820 -0.136 0.000 1.902 77 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 77 A C 2.300 179.841 177.584 -0.072 0.000 1.181 77 A CA 1.429 53.414 52.037 -0.088 0.000 0.623 77 A CB -0.759 18.197 19.000 -0.073 0.000 0.818 77 A HN 0.331 nan 8.150 nan 0.000 0.443 78 I N -0.629 119.901 120.570 -0.067 0.000 2.163 78 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 78 I C 2.548 178.639 176.117 -0.044 0.000 1.085 78 I CA 2.018 63.292 61.300 -0.044 0.000 1.347 78 I CB -0.147 37.839 38.000 -0.024 0.000 1.044 78 I HN 0.307 nan 8.210 nan 0.000 0.408 79 K N 1.200 121.575 120.400 -0.041 0.000 2.063 79 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 79 K C 2.011 178.562 176.600 -0.082 0.000 1.048 79 K CA 1.746 58.015 56.287 -0.029 0.000 0.928 79 K CB -0.303 32.215 32.500 0.031 0.000 0.713 79 K HN 0.313 nan 8.250 nan 0.000 0.442 80 A N 0.359 123.129 122.820 -0.084 0.000 1.930 80 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 80 A C 2.333 179.853 177.584 -0.108 0.000 1.175 80 A CA 1.699 53.678 52.037 -0.098 0.000 0.627 80 A CB -0.929 18.028 19.000 -0.071 0.000 0.815 80 A HN 0.430 nan 8.150 nan 0.000 0.443 81 A N -0.642 122.128 122.820 -0.084 0.000 1.902 81 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 81 A C 2.136 179.666 177.584 -0.090 0.000 1.181 81 A CA 1.793 53.786 52.037 -0.073 0.000 0.623 81 A CB -0.570 18.399 19.000 -0.051 0.000 0.818 81 A HN 0.622 nan 8.150 nan 0.000 0.443 82 Q N -0.705 119.036 119.800 -0.097 0.000 2.020 82 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 82 Q C 2.260 178.124 176.000 -0.226 0.000 0.982 82 Q CA 2.051 57.790 55.803 -0.106 0.000 0.838 82 Q CB -0.418 28.280 28.738 -0.068 0.000 0.899 82 Q HN 0.561 nan 8.270 nan 0.000 0.423 83 I N 0.791 121.133 120.570 -0.381 0.000 2.068 83 I HA -0.313 3.856 4.170 -0.001 0.000 0.238 83 I C 2.389 178.223 176.117 -0.471 0.000 1.046 83 I CA 2.059 62.892 61.300 -0.779 0.000 1.306 83 I CB -1.078 36.526 38.000 -0.661 0.000 1.023 83 I HN 0.460 nan 8.210 nan 0.000 0.399 84 E N 0.296 120.349 120.200 -0.245 0.000 2.110 84 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 84 E C 2.247 178.803 176.600 -0.073 0.000 0.988 84 E CA 1.315 57.639 56.400 -0.126 0.000 0.804 84 E CB -0.308 29.342 29.700 -0.083 0.000 0.745 84 E HN 0.592 nan 8.360 nan 0.000 0.458 85 A N 0.985 123.762 122.820 -0.071 0.000 1.877 85 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 85 A C 2.152 179.739 177.584 0.005 0.000 1.186 85 A CA 2.452 54.473 52.037 -0.028 0.000 0.620 85 A CB -1.529 17.456 19.000 -0.024 0.000 0.822 85 A HN 0.567 nan 8.150 nan 0.000 0.443 86 D N -0.274 120.135 120.400 0.015 0.000 2.178 86 D HA 0.210 4.849 4.640 -0.001 0.000 0.201 86 D C 1.237 177.640 176.300 0.171 0.000 0.980 86 D CA 1.103 55.177 54.000 0.125 0.000 0.842 86 D CB -0.451 40.505 40.800 0.259 0.000 0.948 86 D HN 0.481 nan 8.370 nan 0.000 0.472 90 K N -0.378 120.045 120.400 0.039 0.000 2.609 90 K HA 0.561 4.880 4.320 -0.001 0.000 0.195 90 K C 0.488 177.104 176.600 0.026 0.000 1.144 90 K CA 0.174 56.482 56.287 0.034 0.000 1.084 90 K CB 1.073 33.602 32.500 0.048 0.000 0.877 90 K HN 1.010 nan 8.250 nan 0.000 0.540 95 D N -0.087 120.291 120.400 -0.037 0.000 2.414 95 D HA 0.103 4.743 4.640 -0.001 0.000 0.242 95 D C 1.735 178.028 176.300 -0.011 0.000 1.129 95 D CA -0.270 53.714 54.000 -0.027 0.000 0.885 95 D CB 0.874 41.649 40.800 -0.041 0.000 1.198 95 D HN 0.131 nan 8.370 nan 0.000 0.437 96 I N 1.222 121.792 120.570 0.000 0.000 2.127 96 I HA -0.231 3.938 4.170 -0.001 0.000 0.241 96 I C 2.411 178.545 176.117 0.027 0.000 1.075 96 I CA 1.518 62.825 61.300 0.012 0.000 1.334 96 I CB -0.920 37.092 38.000 0.019 0.000 1.040 96 I HN 0.640 nan 8.210 nan 0.000 0.405 97 E N 0.471 120.692 120.200 0.035 0.000 2.070 97 E HA -0.328 4.022 4.350 -0.001 0.000 0.197 97 E C 1.884 178.529 176.600 0.075 0.000 1.004 97 E CA 2.049 58.480 56.400 0.052 0.000 0.805 97 E CB -0.234 29.489 29.700 0.037 0.000 0.744 97 E HN 0.639 nan 8.360 nan 0.000 0.451 98 D N 0.083 120.520 120.400 0.062 0.000 2.106 98 D HA -0.173 4.467 4.640 -0.001 0.000 0.191 98 D C 2.096 178.477 176.300 0.135 0.000 0.997 98 D CA 1.356 55.428 54.000 0.120 0.000 0.834 98 D CB -0.497 40.267 40.800 -0.061 0.000 0.956 98 D HN 0.133 nan 8.370 nan 0.000 0.448 99 V N 0.865 120.811 119.914 0.053 0.000 2.343 99 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 99 V C 2.575 178.681 176.094 0.020 0.000 1.051 99 V CA 1.244 63.558 62.300 0.024 0.000 1.036 99 V CB -0.500 31.312 31.823 -0.018 0.000 0.654 99 V HN 0.191 nan 8.190 nan 0.000 0.451 100 L N -0.647 120.590 121.223 0.024 0.000 2.217 100 L HA -0.094 4.246 4.340 -0.001 0.000 0.211 100 L C 2.548 179.431 176.870 0.021 0.000 1.107 100 L CA 1.401 56.248 54.840 0.011 0.000 0.783 100 L CB -0.865 41.203 42.059 0.015 0.000 0.919 100 L HN 0.329 nan 8.230 nan 0.000 0.442 101 T N 0.028 114.611 114.554 0.049 0.000 2.770 101 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 101 T C 2.088 176.794 174.700 0.009 0.000 1.039 101 T CA 1.299 63.420 62.100 0.035 0.000 1.142 101 T CB -0.145 68.768 68.868 0.076 0.000 0.868 101 T HN 0.410 nan 8.240 nan 0.000 0.435 102 A N 1.539 124.394 122.820 0.058 0.000 1.877 102 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 102 A C 2.629 180.229 177.584 0.025 0.000 1.186 102 A CA 1.909 53.971 52.037 0.043 0.000 0.620 102 A CB -1.147 17.932 19.000 0.132 0.000 0.822 102 A HN 0.498 nan 8.150 nan 0.000 0.443 103 A N -1.036 121.795 122.820 0.018 0.000 1.902 103 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 103 A C 2.287 179.896 177.584 0.042 0.000 1.181 103 A CA 2.265 54.309 52.037 0.012 0.000 0.623 103 A CB -1.240 17.745 19.000 -0.026 0.000 0.818 103 A HN 0.442 nan 8.150 nan 0.000 0.443 104 T N 0.262 114.828 114.554 0.020 0.000 2.821 104 T HA 0.024 4.374 4.350 -0.001 0.000 0.267 104 T C 2.175 176.911 174.700 0.060 0.000 1.046 104 T CA 1.409 63.532 62.100 0.038 0.000 1.139 104 T CB -0.362 68.508 68.868 0.003 0.000 0.871 104 T HN 0.581 nan 8.240 nan 0.000 0.454 105 A N 1.135 123.959 122.820 0.007 0.000 1.930 105 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 105 A C 2.245 179.833 177.584 0.005 0.000 1.175 105 A CA 0.991 53.013 52.037 -0.026 0.000 0.627 105 A CB -0.687 18.252 19.000 -0.101 0.000 0.815 105 A HN 0.521 nan 8.150 nan 0.000 0.443 106 I N -2.215 118.377 120.570 0.038 0.000 2.226 106 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 106 I C 2.439 178.599 176.117 0.071 0.000 1.100 106 I CA 1.612 62.944 61.300 0.053 0.000 1.374 106 I CB -0.393 37.655 38.000 0.080 0.000 1.057 106 I HN 0.492 nan 8.210 nan 0.000 0.413 107 Y N 1.700 121.993 120.300 -0.012 0.000 2.293 107 Y HA -0.241 4.309 4.550 -0.001 0.000 0.291 107 Y C 2.776 178.671 175.900 -0.008 0.000 1.137 107 Y CA 1.887 59.982 58.100 -0.008 0.000 1.202 107 Y CB -0.134 38.320 38.460 -0.010 0.000 0.990 107 Y HN 0.257 nan 8.280 nan 0.000 0.537 108 T N -2.809 111.809 114.554 0.107 0.000 3.081 108 T HA 0.023 4.372 4.350 -0.001 0.000 0.255 108 T C 0.971 175.657 174.700 -0.024 0.000 1.113 108 T CA 0.443 62.564 62.100 0.036 0.000 1.082 108 T CB -0.170 68.739 68.868 0.067 0.000 0.939 108 T HN 0.299 nan 8.240 nan 0.000 0.506 109 K N 0.829 121.210 120.400 -0.030 0.000 3.125 109 K HA -0.139 4.180 4.320 -0.001 0.000 0.268 109 K C -1.010 175.568 176.600 -0.037 0.000 1.078 109 K CA 0.248 56.513 56.287 -0.036 0.000 0.775 109 K CB -1.693 30.780 32.500 -0.046 0.000 1.253 109 K HN 0.487 nan 8.250 nan 0.000 0.486 110 S N 1.007 116.676 115.700 -0.052 0.000 2.462 110 S HA 0.343 4.812 4.470 -0.001 0.000 0.294 110 S C -0.311 174.204 174.600 -0.141 0.000 1.144 110 S CA -0.853 57.293 58.200 -0.090 0.000 1.088 110 S CB 1.424 64.562 63.200 -0.104 0.000 1.009 110 S HN 0.359 nan 8.310 nan 0.000 0.484 111 L N 4.525 125.645 121.223 -0.172 0.000 2.477 111 L HA 0.296 4.636 4.340 -0.001 0.000 0.272 111 L C -0.562 176.092 176.870 -0.361 0.000 1.157 111 L CA -0.107 54.598 54.840 -0.224 0.000 0.889 111 L CB 0.113 42.050 42.059 -0.204 0.000 1.158 111 L HN 0.580 nan 8.230 nan 0.000 0.473 112 L N 7.190 128.208 121.223 -0.342 0.000 2.278 112 L HA 0.477 4.816 4.340 -0.001 0.000 0.287 112 L C -0.534 176.050 176.870 -0.475 0.000 1.072 112 L CA 0.279 54.855 54.840 -0.438 0.000 0.819 112 L CB 0.403 42.200 42.059 -0.437 0.000 1.176 112 L HN 0.537 nan 8.230 nan 0.000 0.435 113 I N 5.070 125.257 120.570 -0.639 0.000 2.336 113 I HA 0.532 4.702 4.170 -0.001 0.000 0.292 113 I C 0.288 176.242 176.117 -0.271 0.000 0.991 113 I CA 0.011 60.977 61.300 -0.557 0.000 1.227 113 I CB 1.623 39.014 38.000 -1.015 0.000 1.366 113 I HN 0.704 nan 8.210 nan 0.000 0.466 114 T N 2.701 117.186 114.554 -0.116 0.000 2.840 114 T HA 0.204 4.554 4.350 -0.001 0.000 0.317 114 T C -0.246 174.491 174.700 0.061 0.000 1.401 114 T CA -0.577 61.526 62.100 0.004 0.000 1.028 114 T CB 1.465 70.336 68.868 0.006 0.000 1.317 114 T HN 0.542 nan 8.240 nan 0.000 0.495 115 D N 1.291 121.746 120.400 0.093 0.000 2.349 115 D HA 0.142 4.781 4.640 -0.001 0.000 0.215 115 D C -0.009 176.343 176.300 0.085 0.000 1.016 115 D CA 0.466 54.516 54.000 0.083 0.000 0.870 115 D CB 0.454 41.299 40.800 0.075 0.000 0.917 115 D HN 0.481 nan 8.370 nan 0.000 0.524 116 D N -0.532 119.944 120.400 0.127 0.000 2.861 116 D HA 0.139 4.778 4.640 -0.001 0.000 0.357 116 D C 0.767 177.185 176.300 0.196 0.000 1.250 116 D CA -0.116 53.954 54.000 0.117 0.000 0.802 116 D CB 0.366 41.208 40.800 0.071 0.000 1.141 116 D HN -0.285 nan 8.370 nan 0.000 0.489 117 S N -0.650 115.150 115.700 0.168 0.000 2.399 117 S HA -0.196 4.273 4.470 -0.001 0.000 0.231 117 S C 2.148 176.842 174.600 0.157 0.000 1.022 117 S CA 1.185 59.500 58.200 0.192 0.000 0.983 117 S CB -0.020 63.234 63.200 0.090 0.000 0.803 117 S HN 0.499 nan 8.310 nan 0.000 0.480 118 K N 2.035 122.482 120.400 0.079 0.000 2.211 118 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 118 K C 1.812 178.408 176.600 -0.006 0.000 1.050 118 K CA 0.989 57.297 56.287 0.035 0.000 0.945 118 K CB -0.755 31.754 32.500 0.015 0.000 0.732 118 K HN 0.538 nan 8.250 nan 0.000 0.451 119 R N -0.774 119.686 120.500 -0.066 0.000 2.148 119 R HA -0.034 4.305 4.340 -0.001 0.000 0.227 119 R C 1.214 177.323 176.300 -0.319 0.000 1.103 119 R CA 1.597 57.554 56.100 -0.238 0.000 0.983 119 R CB -0.200 29.862 30.300 -0.397 0.000 0.874 119 R HN 0.594 nan 8.270 nan 0.000 0.451 120 Y N -0.244 120.062 120.300 0.009 0.000 2.457 120 Y HA 0.169 4.719 4.550 -0.001 0.000 0.263 120 Y C 2.401 178.317 175.900 0.026 0.000 1.164 120 Y CA 0.658 58.768 58.100 0.016 0.000 1.274 120 Y CB -0.042 38.420 38.460 0.003 0.000 1.097 120 Y HN 0.264 nan 8.280 nan 0.000 0.523 121 E N 1.111 121.382 120.200 0.119 0.000 2.097 121 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 121 E C -0.920 175.720 176.600 0.066 0.000 1.000 121 E CA 0.877 57.322 56.400 0.075 0.000 0.804 121 E CB -2.277 27.447 29.700 0.039 0.000 0.740 121 E HN 0.306 nan 8.360 nan 0.000 0.454 125 R N 0.534 120.916 120.500 -0.197 0.000 2.170 125 R HA 0.046 4.386 4.340 -0.001 0.000 0.242 125 R C 1.806 177.883 176.300 -0.372 0.000 1.145 125 R CA 1.851 57.738 56.100 -0.355 0.000 0.984 125 R CB -1.736 28.234 30.300 -0.550 0.000 0.869 125 R HN 0.729 nan 8.270 nan 0.000 0.455 126 F N 0.751 120.710 119.950 0.015 0.000 2.811 126 F HA 0.486 5.013 4.527 -0.001 0.000 0.301 126 F C 2.124 177.931 175.800 0.012 0.000 1.151 126 F CA 0.046 58.056 58.000 0.016 0.000 1.412 126 F CB -0.102 38.912 39.000 0.023 0.000 1.113 126 F HN 0.489 nan 8.300 nan 0.000 0.579 127 G N 0.553 109.418 108.800 0.109 0.000 2.148 127 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.203 127 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.203 127 G C -0.139 174.793 174.900 0.053 0.000 0.993 127 G CA -0.327 44.810 45.100 0.063 0.000 0.661 127 G HN 0.218 nan 8.290 nan 0.000 0.518 128 L N 1.916 123.184 121.223 0.074 0.000 2.410 128 L HA 0.602 4.942 4.340 -0.001 0.000 0.273 128 L C -0.530 176.340 176.870 -0.001 0.000 1.144 128 L CA -0.432 54.429 54.840 0.035 0.000 0.863 128 L CB 0.683 42.780 42.059 0.063 0.000 1.140 128 L HN 0.115 nan 8.230 nan 0.000 0.463 129 D N 3.082 123.459 120.400 -0.039 0.000 2.217 129 D HA 0.505 5.145 4.640 -0.001 0.000 0.243 129 D C -0.082 176.156 176.300 -0.104 0.000 1.054 129 D CA -0.022 53.945 54.000 -0.055 0.000 0.838 129 D CB 1.729 42.499 40.800 -0.051 0.000 1.162 129 D HN 0.713 nan 8.370 nan 0.000 0.472 133 L N 1.998 123.273 121.223 0.087 0.000 2.042 133 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 133 L C 1.754 178.735 176.870 0.185 0.000 1.076 133 L CA 2.857 57.793 54.840 0.159 0.000 0.749 133 L CB -0.698 41.453 42.059 0.154 0.000 0.893 133 L HN 0.698 nan 8.230 nan 0.000 0.432 134 D N -0.636 119.836 120.400 0.120 0.000 2.149 134 D HA -0.310 4.329 4.640 -0.001 0.000 0.198 134 D C 2.056 178.409 176.300 0.087 0.000 0.990 134 D CA 1.928 55.983 54.000 0.093 0.000 0.839 134 D CB -0.434 40.404 40.800 0.064 0.000 0.948 134 D HN 0.480 nan 8.370 nan 0.000 0.460 135 K N -0.945 119.511 120.400 0.095 0.000 2.103 135 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 135 K C 2.167 178.826 176.600 0.097 0.000 1.052 135 K CA 0.521 56.855 56.287 0.077 0.000 0.945 135 K CB -0.396 32.146 32.500 0.070 0.000 0.722 135 K HN 0.115 nan 8.250 nan 0.000 0.443 136 F N 1.441 121.387 119.950 -0.006 0.000 2.134 136 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 136 F C 1.874 177.685 175.800 0.017 0.000 1.097 136 F CA 1.615 59.603 58.000 -0.021 0.000 1.264 136 F CB -0.505 38.456 39.000 -0.064 0.000 1.001 136 F HN -0.035 nan 8.300 nan 0.000 0.479 137 V N 0.873 120.812 119.914 0.041 0.000 2.287 137 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 137 V C 2.318 178.354 176.094 -0.097 0.000 1.053 137 V CA 2.780 65.054 62.300 -0.043 0.000 1.027 137 V CB -0.855 31.014 31.823 0.077 0.000 0.646 137 V HN 0.313 nan 8.190 nan 0.000 0.447 138 K N -0.424 119.948 120.400 -0.047 0.000 2.147 138 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 138 K C 2.128 178.686 176.600 -0.070 0.000 1.049 138 K CA 1.466 57.728 56.287 -0.041 0.000 0.936 138 K CB -0.040 32.454 32.500 -0.010 0.000 0.722 138 K HN 0.673 nan 8.250 nan 0.000 0.446 139 E N 0.498 120.629 120.200 -0.116 0.000 2.112 139 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 139 E C 2.189 178.698 176.600 -0.152 0.000 0.979 139 E CA 0.633 56.962 56.400 -0.117 0.000 0.814 139 E CB -0.159 29.481 29.700 -0.100 0.000 0.762 139 E HN 0.028 nan 8.360 nan 0.000 0.460 140 V N 1.701 121.442 119.914 -0.288 0.000 2.343 140 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 140 V C 2.181 178.219 176.094 -0.093 0.000 1.051 140 V CA 1.801 63.980 62.300 -0.202 0.000 1.036 140 V CB -0.445 31.198 31.823 -0.300 0.000 0.654 140 V HN 0.245 nan 8.190 nan 0.000 0.451 141 E N -0.307 119.840 120.200 -0.087 0.000 2.058 141 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 141 E C 1.195 177.773 176.600 -0.036 0.000 0.997 141 E CA 0.858 57.230 56.400 -0.046 0.000 0.801 141 E CB -0.171 29.508 29.700 -0.035 0.000 0.746 141 E HN 0.377 nan 8.360 nan 0.000 0.450 145 E N 1.438 121.628 120.200 -0.016 0.000 2.033 145 E HA -0.303 4.046 4.350 -0.001 0.000 0.199 145 E C 1.901 178.494 176.600 -0.013 0.000 1.011 145 E CA 2.182 58.574 56.400 -0.013 0.000 0.815 145 E CB -0.145 29.547 29.700 -0.012 0.000 0.755 145 E HN 0.542 nan 8.360 nan 0.000 0.451 146 K N 0.567 120.959 120.400 -0.014 0.000 2.063 146 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 146 K C 2.188 178.780 176.600 -0.015 0.000 1.048 146 K CA 1.790 58.069 56.287 -0.013 0.000 0.928 146 K CB -0.114 32.378 32.500 -0.014 0.000 0.713 146 K HN 0.306 nan 8.250 nan 0.000 0.442 147 E N 0.033 120.223 120.200 -0.018 0.000 2.152 147 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 147 E C 0.405 176.996 176.600 -0.015 0.000 0.983 147 E CA 0.480 56.869 56.400 -0.019 0.000 0.818 147 E CB 0.102 29.788 29.700 -0.024 0.000 0.758 147 E HN -0.030 nan 8.360 nan 0.000 0.467 148 L N 0.000 121.215 121.223 -0.014 0.000 2.949 148 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 148 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 148 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502