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 1u5g_1_C DATA FIRST_RESID 105 DATA SEQUENCE QFPPIAAQDL PFVIKAGYLE KRRKDHSFLG FEWQKRWCAL SKTVFYYYGS DATA SEQUENCE DKDKQQKGEF AIDGYDVRMN NTLRKDGKKD CCFEICAPDK RIYQFTAASP DATA SEQUENCE KDAEEWVQQL KFILQDLG 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 105 Q HA 0.000 nan 4.340 nan 0.000 0.214 105 Q C 0.000 175.897 176.000 -0.171 0.000 1.003 105 Q CA 0.000 55.574 55.803 -0.382 0.000 1.022 105 Q CB 0.000 28.256 28.738 -0.803 0.000 1.108 106 F N 3.328 123.292 119.950 0.025 0.000 2.032 106 F HA -0.119 4.408 4.527 -0.001 0.000 0.297 106 F C -0.759 175.076 175.800 0.058 0.000 1.125 106 F CA 1.398 59.419 58.000 0.034 0.000 1.202 106 F CB -1.933 37.087 39.000 0.033 0.000 0.958 106 F HN 0.129 nan 8.300 nan 0.000 0.491 107 P HA 0.163 nan 4.420 nan 0.000 0.276 107 P C -2.577 174.819 177.300 0.160 0.000 1.244 107 P CA -1.304 61.906 63.100 0.182 0.000 0.801 107 P CB 0.150 31.940 31.700 0.150 0.000 1.006 108 P HA 0.281 nan 4.420 nan 0.000 0.268 108 P C -0.329 177.034 177.300 0.105 0.000 1.204 108 P CA 0.484 63.650 63.100 0.109 0.000 0.768 108 P CB 0.286 32.038 31.700 0.086 0.000 0.842 109 I N 1.182 121.821 120.570 0.115 0.000 2.775 109 I HA 0.606 4.776 4.170 -0.001 0.000 0.295 109 I C -1.094 175.106 176.117 0.137 0.000 1.287 109 I CA -1.071 60.274 61.300 0.074 0.000 1.029 109 I CB 1.936 39.936 38.000 0.000 0.000 1.282 109 I HN 0.334 nan 8.210 nan 0.000 0.426 110 A N 4.947 127.804 122.820 0.061 0.000 2.407 110 A HA 0.616 4.936 4.320 -0.001 0.000 0.248 110 A C 1.284 178.790 177.584 -0.129 0.000 1.082 110 A CA 0.388 52.434 52.037 0.015 0.000 0.785 110 A CB 0.859 19.834 19.000 -0.042 0.000 1.020 110 A HN 1.219 nan 8.150 nan 0.000 0.489 111 A N 1.218 123.738 122.820 -0.499 0.000 1.884 111 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 111 A C 1.877 179.260 177.584 -0.336 0.000 1.197 111 A CA 2.257 53.826 52.037 -0.780 0.000 0.637 111 A CB -0.854 17.504 19.000 -1.071 0.000 0.827 111 A HN 0.909 nan 8.150 nan 0.000 0.450 112 Q N -0.989 118.641 119.800 -0.284 0.000 2.364 112 Q HA -0.108 4.232 4.340 -0.001 0.000 0.207 112 Q C 0.606 176.535 176.000 -0.119 0.000 0.970 112 Q CA 1.062 56.755 55.803 -0.184 0.000 0.888 112 Q CB -0.047 28.586 28.738 -0.174 0.000 0.951 112 Q HN 0.583 nan 8.270 nan 0.000 0.469 113 D N -0.087 120.247 120.400 -0.110 0.000 2.339 113 D HA 0.076 4.716 4.640 -0.001 0.000 0.217 113 D C -0.051 176.205 176.300 -0.073 0.000 1.050 113 D CA 0.198 54.154 54.000 -0.073 0.000 0.856 113 D CB 0.260 41.028 40.800 -0.054 0.000 0.922 113 D HN 0.178 nan 8.370 nan 0.000 0.518 114 L N 2.792 123.956 121.223 -0.099 0.000 2.453 114 L HA 0.174 4.513 4.340 -0.001 0.000 0.272 114 L C -1.736 175.112 176.870 -0.037 0.000 1.182 114 L CA -1.235 53.535 54.840 -0.117 0.000 0.858 114 L CB 0.254 42.216 42.059 -0.162 0.000 1.120 114 L HN -0.117 nan 8.230 nan 0.000 0.474 115 P HA 0.099 nan 4.420 nan 0.000 0.279 115 P C -0.110 177.296 177.300 0.177 0.000 1.252 115 P CA -0.476 62.667 63.100 0.072 0.000 0.811 115 P CB 0.764 32.523 31.700 0.098 0.000 1.035 116 F N -0.186 119.752 119.950 -0.020 0.000 3.027 116 F HA -0.180 4.346 4.527 -0.001 0.000 0.276 116 F C -0.432 175.356 175.800 -0.020 0.000 0.967 116 F CA 0.087 58.079 58.000 -0.013 0.000 0.929 116 F CB -1.855 37.147 39.000 0.005 0.000 0.873 116 F HN -0.014 nan 8.300 nan 0.000 0.787 117 V N 4.151 124.170 119.914 0.176 0.000 2.390 117 V HA -0.063 4.056 4.120 -0.001 0.000 0.260 117 V C 1.828 177.966 176.094 0.074 0.000 1.043 117 V CA 0.706 63.062 62.300 0.093 0.000 1.047 117 V CB 0.232 32.076 31.823 0.035 0.000 1.066 117 V HN 0.444 nan 8.190 nan 0.000 0.481 118 I N 3.040 123.663 120.570 0.088 0.000 2.286 118 I HA 0.012 4.182 4.170 -0.001 0.000 0.245 118 I C 1.205 177.253 176.117 -0.115 0.000 1.104 118 I CA 1.159 62.474 61.300 0.024 0.000 1.397 118 I CB 0.080 38.112 38.000 0.053 0.000 1.072 118 I HN 0.502 nan 8.210 nan 0.000 0.417 119 K N 0.424 120.715 120.400 -0.181 0.000 2.542 119 K HA 0.685 5.004 4.320 -0.001 0.000 0.259 119 K C -1.886 174.500 176.600 -0.356 0.000 0.932 119 K CA -0.543 55.509 56.287 -0.392 0.000 0.820 119 K CB 2.388 34.465 32.500 -0.705 0.000 1.345 119 K HN 0.007 nan 8.250 nan 0.000 0.432 120 A N 1.748 124.339 122.820 -0.381 0.000 2.549 120 A HA 0.932 5.251 4.320 -0.001 0.000 0.297 120 A C -0.838 176.409 177.584 -0.561 0.000 1.061 120 A CA -0.170 51.587 52.037 -0.467 0.000 0.690 120 A CB 1.908 20.690 19.000 -0.363 0.000 1.287 120 A HN 0.957 nan 8.150 nan 0.000 0.402 121 G N -0.703 107.542 108.800 -0.926 0.000 2.322 121 G HA2 0.474 4.434 3.960 -0.001 0.000 0.295 121 G HA3 0.474 4.434 3.960 -0.001 0.000 0.295 121 G C -1.809 172.811 174.900 -0.467 0.000 1.369 121 G CA -0.714 44.027 45.100 -0.599 0.000 0.821 121 G HN 0.695 nan 8.290 nan 0.000 0.536 122 Y N -0.120 120.266 120.300 0.143 0.000 2.335 122 Y HA 0.661 5.211 4.550 -0.001 0.000 0.331 122 Y C 0.877 176.861 175.900 0.141 0.000 1.094 122 Y CA -0.075 58.153 58.100 0.213 0.000 1.253 122 Y CB 1.182 39.807 38.460 0.276 0.000 1.203 122 Y HN 0.319 nan 8.280 nan 0.000 0.508 123 L N 2.935 124.316 121.223 0.264 0.000 2.350 123 L HA 0.435 4.775 4.340 -0.001 0.000 0.260 123 L C -0.771 176.252 176.870 0.254 0.000 1.015 123 L CA -1.126 53.822 54.840 0.180 0.000 0.821 123 L CB 2.473 44.539 42.059 0.011 0.000 1.370 123 L HN 0.538 nan 8.230 nan 0.000 0.416 124 E N 1.822 122.153 120.200 0.220 0.000 2.259 124 E HA 0.238 4.588 4.350 -0.001 0.000 0.281 124 E C -0.880 175.923 176.600 0.339 0.000 1.027 124 E CA -0.422 56.142 56.400 0.273 0.000 0.838 124 E CB 1.823 31.675 29.700 0.253 0.000 1.066 124 E HN 0.237 nan 8.360 nan 0.000 0.401 125 K N 3.079 123.612 120.400 0.221 0.000 2.182 125 K HA 0.247 4.567 4.320 -0.001 0.000 0.262 125 K C -0.465 175.992 176.600 -0.239 0.000 0.957 125 K CA -0.720 55.507 56.287 -0.100 0.000 0.842 125 K CB 1.242 33.634 32.500 -0.182 0.000 1.099 125 K HN 0.340 nan 8.250 nan 0.000 0.438 126 R N 3.558 123.692 120.500 -0.609 0.000 2.298 126 R HA 0.082 4.421 4.340 -0.001 0.000 0.310 126 R C -0.023 175.900 176.300 -0.628 0.000 1.068 126 R CA -0.327 55.190 56.100 -0.971 0.000 0.957 126 R CB 0.611 30.100 30.300 -1.351 0.000 1.003 126 R HN 0.735 nan 8.270 nan 0.000 0.454 127 R N 2.888 123.088 120.500 -0.499 0.000 2.615 127 R HA 0.091 4.431 4.340 -0.001 0.000 0.270 127 R C 0.286 176.387 176.300 -0.331 0.000 1.081 127 R CA -0.126 55.772 56.100 -0.336 0.000 1.154 127 R CB 0.616 30.781 30.300 -0.226 0.000 1.063 127 R HN 0.641 nan 8.270 nan 0.000 0.519 128 K N -0.067 120.180 120.400 -0.255 0.000 2.355 128 K HA 0.070 4.390 4.320 -0.001 0.000 0.198 128 K C -0.599 175.904 176.600 -0.163 0.000 1.039 128 K CA -0.227 55.921 56.287 -0.231 0.000 1.075 128 K CB 0.287 32.653 32.500 -0.223 0.000 0.870 128 K HN 0.766 nan 8.250 nan 0.000 0.540 129 D N 0.839 121.159 120.400 -0.134 0.000 2.294 129 D HA -0.014 4.626 4.640 -0.001 0.000 0.250 129 D C -0.454 175.791 176.300 -0.092 0.000 1.058 129 D CA -0.569 53.381 54.000 -0.084 0.000 0.950 129 D CB 0.755 41.523 40.800 -0.053 0.000 1.158 129 D HN 0.155 nan 8.370 nan 0.000 0.453 130 H N -0.363 118.612 119.070 -0.159 0.000 2.948 130 H HA 0.258 4.813 4.556 -0.001 0.000 0.351 130 H C -0.451 174.740 175.328 -0.228 0.000 1.079 130 H CA 0.807 56.727 56.048 -0.214 0.000 1.407 130 H CB 0.480 30.090 29.762 -0.253 0.000 1.373 130 H HN 0.493 nan 8.280 nan 0.000 0.605 131 S N 3.115 118.193 115.700 -1.036 0.000 2.570 131 S HA 0.250 4.719 4.470 -0.001 0.000 0.270 131 S C -0.111 173.926 174.600 -0.938 0.000 1.149 131 S CA -0.838 56.904 58.200 -0.764 0.000 0.837 131 S CB 0.473 63.511 63.200 -0.271 0.000 1.124 131 S HN 0.523 nan 8.310 nan 0.000 0.465 132 F N 0.422 120.188 119.950 -0.307 0.000 2.335 132 F HA 0.322 4.849 4.527 -0.001 0.000 0.296 132 F C 1.842 177.590 175.800 -0.087 0.000 1.091 132 F CA 0.491 58.410 58.000 -0.135 0.000 1.399 132 F CB -0.038 38.955 39.000 -0.011 0.000 1.067 132 F HN 0.409 nan 8.300 nan 0.000 0.520 133 L N -0.616 120.685 121.223 0.130 0.000 2.558 133 L HA 0.240 4.579 4.340 -0.001 0.000 0.225 133 L C 1.708 178.482 176.870 -0.160 0.000 1.128 133 L CA 0.624 55.512 54.840 0.081 0.000 0.868 133 L CB -0.634 41.599 42.059 0.289 0.000 1.006 133 L HN 0.368 nan 8.230 nan 0.000 0.454 134 G N 0.222 108.922 108.800 -0.165 0.000 2.153 134 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.252 134 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.252 134 G C 0.091 174.787 174.900 -0.341 0.000 0.994 134 G CA -0.302 44.639 45.100 -0.264 0.000 0.698 134 G HN 0.241 nan 8.290 nan 0.000 0.521 135 F N 1.358 121.291 119.950 -0.029 0.000 2.468 135 F HA 0.347 4.874 4.527 -0.001 0.000 0.356 135 F C 1.584 177.355 175.800 -0.048 0.000 1.167 135 F CA 0.059 58.063 58.000 0.005 0.000 1.135 135 F CB 0.603 39.620 39.000 0.028 0.000 1.197 135 F HN 0.226 nan 8.300 nan 0.000 0.569 136 E N 2.085 122.308 120.200 0.039 0.000 2.299 136 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 136 E C -0.439 175.946 176.600 -0.359 0.000 0.998 136 E CA 0.404 56.657 56.400 -0.246 0.000 0.851 136 E CB 0.289 29.696 29.700 -0.488 0.000 0.795 136 E HN 0.502 nan 8.360 nan 0.000 0.492 137 W N 1.910 123.228 121.300 0.029 0.000 2.391 137 W HA 0.302 4.961 4.660 -0.000 0.000 0.311 137 W C -0.142 176.388 176.519 0.017 0.000 1.087 137 W CA -0.576 56.767 57.345 -0.003 0.000 1.209 137 W CB 0.988 30.455 29.460 0.011 0.000 1.273 137 W HN -0.190 nan 8.180 nan 0.000 0.482 138 Q N 2.269 122.176 119.800 0.179 0.000 2.353 138 Q HA 0.291 4.631 4.340 -0.001 0.000 0.268 138 Q C -0.559 175.550 176.000 0.182 0.000 1.045 138 Q CA -1.318 54.572 55.803 0.145 0.000 0.811 138 Q CB 2.621 31.410 28.738 0.085 0.000 1.305 138 Q HN 0.297 nan 8.270 nan 0.000 0.447 139 K N 2.738 123.244 120.400 0.177 0.000 2.412 139 K HA 0.130 4.450 4.320 -0.001 0.000 0.284 139 K C -0.695 176.089 176.600 0.307 0.000 1.046 139 K CA 0.106 56.526 56.287 0.221 0.000 0.999 139 K CB 0.459 33.044 32.500 0.143 0.000 0.941 139 K HN 0.433 nan 8.250 nan 0.000 0.474 140 R N 3.772 124.512 120.500 0.400 0.000 2.725 140 R HA 0.183 4.523 4.340 -0.001 0.000 0.277 140 R C -1.073 175.544 176.300 0.528 0.000 0.987 140 R CA -0.692 55.689 56.100 0.469 0.000 0.901 140 R CB 1.167 31.708 30.300 0.402 0.000 1.207 140 R HN 0.765 nan 8.270 nan 0.000 0.463 141 W N 4.227 125.703 121.300 0.294 0.000 2.387 141 W HA 0.288 4.947 4.660 -0.001 0.000 0.310 141 W C -1.280 175.320 176.519 0.135 0.000 1.181 141 W CA -0.372 56.930 57.345 -0.071 0.000 1.333 141 W CB 0.789 30.091 29.460 -0.262 0.000 1.286 141 W HN 0.339 nan 8.180 nan 0.000 0.455 142 C N 5.209 124.211 119.300 -0.497 0.000 2.411 142 C HA 0.870 5.330 4.460 -0.001 0.000 0.330 142 C C 0.194 174.781 174.990 -0.671 0.000 1.224 142 C CA -0.382 58.363 59.018 -0.455 0.000 1.770 142 C CB 0.788 28.245 27.740 -0.471 0.000 2.297 142 C HN 0.698 nan 8.230 nan 0.000 0.507 143 A N 2.366 124.855 122.820 -0.552 0.000 2.437 143 A HA 0.662 4.981 4.320 -0.001 0.000 0.293 143 A C -1.289 176.091 177.584 -0.339 0.000 1.038 143 A CA -0.380 51.458 52.037 -0.332 0.000 0.708 143 A CB 0.796 19.742 19.000 -0.090 0.000 1.251 143 A HN 0.847 nan 8.150 nan 0.000 0.409 144 L N 2.819 123.922 121.223 -0.201 0.000 2.283 144 L HA 0.587 4.927 4.340 -0.001 0.000 0.287 144 L C 0.383 177.263 176.870 0.017 0.000 1.073 144 L CA 0.409 55.212 54.840 -0.060 0.000 0.822 144 L CB 1.124 43.211 42.059 0.046 0.000 1.186 144 L HN 0.592 nan 8.230 nan 0.000 0.436 145 S N 5.665 121.416 115.700 0.085 0.000 2.474 145 S HA 0.369 4.838 4.470 -0.001 0.000 0.320 145 S C 0.722 175.337 174.600 0.026 0.000 1.067 145 S CA -0.190 58.071 58.200 0.101 0.000 1.127 145 S CB -0.127 63.146 63.200 0.121 0.000 0.971 145 S HN 0.843 nan 8.310 nan 0.000 0.472 146 K N 2.336 122.666 120.400 -0.116 0.000 3.138 146 K HA -0.308 4.012 4.320 -0.001 0.000 0.187 146 K C 0.843 177.325 176.600 -0.197 0.000 0.767 146 K CA 2.795 58.832 56.287 -0.416 0.000 0.521 146 K CB -1.806 30.306 32.500 -0.646 0.000 0.757 146 K HN 0.741 nan 8.250 nan 0.000 0.792 147 T N -0.950 113.517 114.554 -0.146 0.000 3.145 147 T HA 0.397 4.746 4.350 -0.001 0.000 0.255 147 T C 0.148 174.807 174.700 -0.067 0.000 1.039 147 T CA -0.179 61.877 62.100 -0.073 0.000 0.928 147 T CB 0.482 69.318 68.868 -0.053 0.000 1.029 147 T HN 0.132 nan 8.240 nan 0.000 0.554 148 V N 1.995 121.867 119.914 -0.070 0.000 2.448 148 V HA 0.492 4.611 4.120 -0.001 0.000 0.295 148 V C -0.814 175.165 176.094 -0.192 0.000 1.025 148 V CA -1.357 60.827 62.300 -0.195 0.000 0.859 148 V CB 1.457 33.154 31.823 -0.209 0.000 0.988 148 V HN 0.515 nan 8.190 nan 0.000 0.431 149 F N 5.609 125.172 119.950 -0.644 0.000 2.421 149 F HA 0.568 5.094 4.527 -0.001 0.000 0.358 149 F C -0.595 174.875 175.800 -0.550 0.000 1.115 149 F CA -0.155 57.486 58.000 -0.599 0.000 1.160 149 F CB 0.405 38.754 39.000 -1.085 0.000 1.123 149 F HN 0.417 nan 8.300 nan 0.000 0.508 150 Y N 5.386 125.476 120.300 -0.350 0.000 2.409 150 Y HA 0.437 4.987 4.550 -0.001 0.000 0.339 150 Y C -0.904 174.878 175.900 -0.197 0.000 1.033 150 Y CA -0.796 57.131 58.100 -0.288 0.000 1.094 150 Y CB 1.314 39.664 38.460 -0.184 0.000 1.210 150 Y HN 0.509 nan 8.280 nan 0.000 0.456 151 Y N 0.007 120.307 120.300 0.001 0.000 2.442 151 Y HA 0.781 5.330 4.550 -0.001 0.000 0.344 151 Y C -1.945 173.909 175.900 -0.078 0.000 0.976 151 Y CA -2.088 56.070 58.100 0.096 0.000 1.040 151 Y CB 0.842 39.465 38.460 0.273 0.000 1.228 151 Y HN 0.464 nan 8.280 nan 0.000 0.451 152 Y N 0.598 121.117 120.300 0.365 0.000 2.630 152 Y HA 0.627 5.177 4.550 -0.001 0.000 0.337 152 Y C 1.388 177.495 175.900 0.346 0.000 1.051 152 Y CA -0.822 57.461 58.100 0.305 0.000 1.121 152 Y CB 1.802 40.423 38.460 0.268 0.000 1.299 152 Y HN 0.854 nan 8.280 nan 0.000 0.498 153 G N 0.318 109.391 108.800 0.455 0.000 2.459 153 G HA2 0.025 3.984 3.960 -0.001 0.000 0.217 153 G HA3 0.025 3.984 3.960 -0.001 0.000 0.217 153 G C 0.242 175.387 174.900 0.408 0.000 1.183 153 G CA 1.229 46.546 45.100 0.363 0.000 0.776 153 G HN 0.615 nan 8.290 nan 0.000 0.552 154 S N -0.845 115.058 115.700 0.338 0.000 2.651 154 S HA 0.384 4.854 4.470 -0.001 0.000 0.279 154 S C 0.152 174.677 174.600 -0.125 0.000 1.148 154 S CA 0.266 58.623 58.200 0.262 0.000 0.837 154 S CB 1.878 65.160 63.200 0.138 0.000 1.138 154 S HN 0.193 nan 8.310 nan 0.000 0.478 155 D N -0.088 119.973 120.400 -0.566 0.000 2.378 155 D HA 0.010 4.650 4.640 -0.001 0.000 0.227 155 D C 0.642 176.515 176.300 -0.712 0.000 1.012 155 D CA 0.495 53.687 54.000 -1.348 0.000 0.905 155 D CB -0.256 39.211 40.800 -2.222 0.000 0.895 155 D HN 0.628 nan 8.370 nan 0.000 0.532 156 K N -0.155 120.016 120.400 -0.382 0.000 2.387 156 K HA 0.106 4.425 4.320 -0.001 0.000 0.203 156 K C -0.283 176.214 176.600 -0.173 0.000 1.030 156 K CA -0.556 55.578 56.287 -0.255 0.000 1.099 156 K CB 0.739 33.141 32.500 -0.164 0.000 0.863 156 K HN -0.013 nan 8.250 nan 0.000 0.529 157 D N 1.255 121.560 120.400 -0.159 0.000 2.368 157 D HA 0.008 4.647 4.640 -0.001 0.000 0.240 157 D C 0.746 177.038 176.300 -0.014 0.000 1.169 157 D CA 0.364 54.358 54.000 -0.010 0.000 0.906 157 D CB 1.014 41.927 40.800 0.187 0.000 1.187 157 D HN -0.163 nan 8.370 nan 0.000 0.435 158 K N -0.116 120.322 120.400 0.064 0.000 2.379 158 K HA 0.080 4.400 4.320 -0.001 0.000 0.194 158 K C 0.455 177.137 176.600 0.136 0.000 1.031 158 K CA 0.240 56.564 56.287 0.062 0.000 1.037 158 K CB 0.414 32.941 32.500 0.046 0.000 0.824 158 K HN 0.341 nan 8.250 nan 0.000 0.516 159 Q N 0.564 120.503 119.800 0.231 0.000 2.472 159 Q HA 0.089 4.429 4.340 -0.001 0.000 0.281 159 Q C -1.496 174.655 176.000 0.252 0.000 0.997 159 Q CA -0.886 55.059 55.803 0.237 0.000 0.828 159 Q CB 1.283 30.097 28.738 0.127 0.000 1.443 159 Q HN 0.056 nan 8.270 nan 0.000 0.390 160 Q N 2.379 122.151 119.800 -0.045 0.000 2.312 160 Q HA 0.227 4.567 4.340 -0.001 0.000 0.236 160 Q C -0.387 175.441 176.000 -0.287 0.000 0.965 160 Q CA -0.350 55.066 55.803 -0.644 0.000 0.894 160 Q CB 1.130 29.444 28.738 -0.708 0.000 1.225 160 Q HN 0.649 nan 8.270 nan 0.000 0.478 161 K N 0.122 120.350 120.400 -0.288 0.000 2.262 161 K HA 0.199 4.519 4.320 -0.001 0.000 0.200 161 K C 0.657 177.119 176.600 -0.230 0.000 1.049 161 K CA 1.043 57.275 56.287 -0.092 0.000 0.979 161 K CB 0.397 32.980 32.500 0.139 0.000 0.773 161 K HN 0.839 nan 8.250 nan 0.000 0.474 162 G N 1.145 109.491 108.800 -0.756 0.000 2.441 162 G HA2 0.330 4.289 3.960 -0.001 0.000 0.294 162 G HA3 0.330 4.289 3.960 -0.001 0.000 0.294 162 G C -1.836 172.408 174.900 -1.092 0.000 1.393 162 G CA -0.590 44.064 45.100 -0.743 0.000 0.796 162 G HN -0.012 nan 8.290 nan 0.000 0.494 163 E N -1.336 118.553 120.200 -0.517 0.000 2.416 163 E HA 0.691 5.040 4.350 -0.001 0.000 0.280 163 E C -1.852 174.676 176.600 -0.119 0.000 1.055 163 E CA -0.996 55.112 56.400 -0.486 0.000 0.825 163 E CB 1.891 30.977 29.700 -1.024 0.000 1.312 163 E HN 1.340 nan 8.360 nan 0.000 0.452 164 F N -1.131 118.639 119.950 -0.300 0.000 2.665 164 F HA 0.821 5.348 4.527 -0.001 0.000 0.308 164 F C -0.894 174.803 175.800 -0.171 0.000 1.112 164 F CA -1.101 56.771 58.000 -0.213 0.000 0.972 164 F CB 1.251 40.127 39.000 -0.206 0.000 1.295 164 F HN 0.608 nan 8.300 nan 0.000 0.440 165 A N 2.917 125.744 122.820 0.012 0.000 2.440 165 A HA 0.486 4.806 4.320 -0.001 0.000 0.251 165 A C 0.965 178.674 177.584 0.208 0.000 1.089 165 A CA -0.294 51.750 52.037 0.011 0.000 0.779 165 A CB -0.043 18.972 19.000 0.025 0.000 1.022 165 A HN 1.167 nan 8.150 nan 0.000 0.492 166 I N -0.937 119.707 120.570 0.124 0.000 3.564 166 I HA 0.093 4.263 4.170 -0.001 0.000 0.294 166 I C -0.529 175.816 176.117 0.380 0.000 1.289 166 I CA -0.317 61.151 61.300 0.280 0.000 1.325 166 I CB -0.561 37.518 38.000 0.132 0.000 1.039 166 I HN 0.407 nan 8.210 nan 0.000 0.474 167 D N 3.181 123.721 120.400 0.234 0.000 2.520 167 D HA 0.304 4.944 4.640 -0.001 0.000 0.243 167 D C 1.342 177.714 176.300 0.121 0.000 1.160 167 D CA 1.705 55.792 54.000 0.145 0.000 0.877 167 D CB 0.470 41.319 40.800 0.083 0.000 1.150 167 D HN 0.538 nan 8.370 nan 0.000 0.494 168 G N 1.151 109.994 108.800 0.072 0.000 2.157 168 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.239 168 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.239 168 G C -0.168 174.693 174.900 -0.065 0.000 0.982 168 G CA -0.375 44.707 45.100 -0.030 0.000 0.650 168 G HN 0.461 nan 8.290 nan 0.000 0.527 169 Y N 0.487 120.829 120.300 0.070 0.000 2.403 169 Y HA 0.637 5.187 4.550 -0.001 0.000 0.323 169 Y C 0.666 176.610 175.900 0.072 0.000 1.226 169 Y CA -0.481 57.668 58.100 0.082 0.000 1.235 169 Y CB 1.189 39.727 38.460 0.130 0.000 1.248 169 Y HN 0.105 nan 8.280 nan 0.000 0.489 170 D N -0.039 120.516 120.400 0.257 0.000 2.440 170 D HA 0.518 5.158 4.640 -0.001 0.000 0.258 170 D C -1.500 174.931 176.300 0.218 0.000 1.092 170 D CA -0.330 53.784 54.000 0.191 0.000 1.016 170 D CB 2.039 42.915 40.800 0.126 0.000 1.141 170 D HN 0.310 nan 8.370 nan 0.000 0.552 171 V N 1.059 121.077 119.914 0.174 0.000 2.888 171 V HA 0.754 4.874 4.120 -0.001 0.000 0.309 171 V C -1.446 174.747 176.094 0.164 0.000 1.114 171 V CA -0.499 61.917 62.300 0.193 0.000 0.940 171 V CB 1.852 33.791 31.823 0.193 0.000 1.021 171 V HN 0.826 nan 8.190 nan 0.000 0.426 172 R N 5.356 125.974 120.500 0.198 0.000 2.716 172 R HA 0.599 4.939 4.340 -0.001 0.000 0.271 172 R C -1.328 175.102 176.300 0.218 0.000 1.028 172 R CA -1.060 55.138 56.100 0.162 0.000 0.883 172 R CB 1.349 31.723 30.300 0.122 0.000 1.250 172 R HN 0.526 nan 8.270 nan 0.000 0.465 173 M N 1.564 121.266 119.600 0.170 0.000 2.248 173 M HA 0.207 4.686 4.480 -0.001 0.000 0.337 173 M C -0.323 176.066 176.300 0.148 0.000 1.121 173 M CA 0.190 55.599 55.300 0.183 0.000 1.155 173 M CB 0.009 32.687 32.600 0.130 0.000 1.514 173 M HN 0.670 nan 8.290 nan 0.000 0.452 174 N N 2.375 121.161 118.700 0.144 0.000 2.747 174 N HA 0.095 4.835 4.740 -0.001 0.000 0.262 174 N C -0.649 174.910 175.510 0.083 0.000 1.261 174 N CA -0.272 52.839 53.050 0.101 0.000 0.809 174 N CB 0.502 39.047 38.487 0.097 0.000 1.450 174 N HN 0.574 nan 8.380 nan 0.000 0.560 175 N N 0.996 119.734 118.700 0.063 0.000 2.362 175 N HA -0.033 4.706 4.740 -0.001 0.000 0.204 175 N C 0.689 176.222 175.510 0.038 0.000 1.166 175 N CA 0.243 53.320 53.050 0.044 0.000 0.831 175 N CB -0.195 38.314 38.487 0.036 0.000 1.008 175 N HN 0.442 nan 8.380 nan 0.000 0.472 176 T N -3.250 111.331 114.554 0.046 0.000 3.069 176 T HA 0.249 4.598 4.350 -0.001 0.000 0.252 176 T C 1.331 176.066 174.700 0.058 0.000 1.053 176 T CA -0.307 61.818 62.100 0.040 0.000 0.964 176 T CB -0.368 68.519 68.868 0.032 0.000 1.005 176 T HN 0.124 nan 8.240 nan 0.000 0.532 177 L N 0.015 121.290 121.223 0.087 0.000 2.478 177 L HA 0.331 4.670 4.340 -0.001 0.000 0.223 177 L C 1.161 178.167 176.870 0.227 0.000 1.140 177 L CA 0.266 55.200 54.840 0.156 0.000 0.842 177 L CB -0.289 41.909 42.059 0.231 0.000 0.953 177 L HN 0.202 nan 8.230 nan 0.000 0.452 178 R N -1.075 119.500 120.500 0.125 0.000 2.869 178 R HA 0.440 4.779 4.340 -0.001 0.000 0.263 178 R C -0.224 176.102 176.300 0.044 0.000 1.066 178 R CA -0.844 55.321 56.100 0.108 0.000 0.960 178 R CB 1.192 31.471 30.300 -0.036 0.000 1.221 178 R HN -0.277 nan 8.270 nan 0.000 0.474 179 K N 0.049 120.468 120.400 0.030 0.000 2.412 179 K HA 0.046 4.366 4.320 -0.001 0.000 0.202 179 K C -0.181 176.420 176.600 0.001 0.000 1.102 179 K CA 0.096 56.391 56.287 0.015 0.000 1.027 179 K CB 0.453 32.963 32.500 0.016 0.000 0.931 179 K HN 0.611 nan 8.250 nan 0.000 0.557 180 D N -0.865 119.530 120.400 -0.008 0.000 2.433 180 D HA 0.003 4.642 4.640 -0.001 0.000 0.255 180 D C 1.201 177.484 176.300 -0.028 0.000 1.226 180 D CA -0.147 53.844 54.000 -0.015 0.000 1.015 180 D CB 0.351 41.144 40.800 -0.012 0.000 1.091 180 D HN -0.012 nan 8.370 nan 0.000 0.527 181 G N -0.756 108.030 108.800 -0.023 0.000 2.498 181 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 181 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 181 G C 1.234 176.111 174.900 -0.038 0.000 1.119 181 G CA 0.340 45.427 45.100 -0.022 0.000 0.766 181 G HN 0.506 nan 8.290 nan 0.000 0.552 182 K N 0.587 120.945 120.400 -0.070 0.000 2.525 182 K HA 0.010 4.330 4.320 -0.001 0.000 0.192 182 K C 2.335 178.867 176.600 -0.113 0.000 1.029 182 K CA 0.672 56.897 56.287 -0.103 0.000 1.029 182 K CB 0.070 32.468 32.500 -0.169 0.000 0.814 182 K HN 0.507 nan 8.250 nan 0.000 0.503 183 K N 0.639 120.989 120.400 -0.084 0.000 2.211 183 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 183 K C 0.744 177.329 176.600 -0.025 0.000 1.047 183 K CA 1.513 57.761 56.287 -0.064 0.000 0.935 183 K CB 0.058 32.542 32.500 -0.027 0.000 0.728 183 K HN -0.002 nan 8.250 nan 0.000 0.452 184 D N 0.465 120.859 120.400 -0.010 0.000 2.349 184 D HA 0.009 4.648 4.640 -0.001 0.000 0.224 184 D C 0.628 176.951 176.300 0.038 0.000 1.029 184 D CA 0.523 54.534 54.000 0.019 0.000 0.879 184 D CB 0.162 40.973 40.800 0.019 0.000 0.906 184 D HN 0.327 nan 8.370 nan 0.000 0.528 185 C N 0.636 119.947 119.300 0.018 0.000 2.754 185 C HA 0.213 4.672 4.460 -0.001 0.000 0.276 185 C C 1.082 176.130 174.990 0.097 0.000 1.264 185 C CA -0.858 58.194 59.018 0.057 0.000 1.700 185 C CB -0.946 26.804 27.740 0.016 0.000 1.885 185 C HN 0.255 nan 8.230 nan 0.000 0.607 186 C N 2.182 121.519 119.300 0.061 0.000 2.463 186 C HA 0.703 5.163 4.460 -0.001 0.000 0.380 186 C C -0.037 175.091 174.990 0.230 0.000 1.264 186 C CA -0.402 58.656 59.018 0.066 0.000 2.161 186 C CB -1.209 26.530 27.740 -0.000 0.000 2.515 186 C HN 0.640 nan 8.230 nan 0.000 0.565 187 F N 0.765 120.794 119.950 0.131 0.000 2.692 187 F HA 0.845 5.372 4.527 -0.000 0.000 0.320 187 F C -0.780 175.142 175.800 0.202 0.000 1.123 187 F CA -0.993 57.093 58.000 0.144 0.000 0.961 187 F CB 1.253 40.334 39.000 0.135 0.000 1.383 187 F HN 0.613 nan 8.300 nan 0.000 0.483 188 E N 0.927 121.328 120.200 0.335 0.000 2.366 188 E HA 0.612 4.961 4.350 -0.001 0.000 0.278 188 E C -1.916 174.855 176.600 0.285 0.000 0.923 188 E CA -0.984 55.535 56.400 0.199 0.000 0.761 188 E CB 2.931 32.673 29.700 0.071 0.000 1.231 188 E HN 0.722 nan 8.360 nan 0.000 0.443 189 I N 2.187 122.880 120.570 0.205 0.000 2.330 189 I HA 0.413 4.582 4.170 -0.001 0.000 0.289 189 I C -0.344 175.855 176.117 0.138 0.000 1.001 189 I CA -0.785 60.599 61.300 0.139 0.000 1.193 189 I CB 0.808 38.819 38.000 0.019 0.000 1.345 189 I HN 0.734 nan 8.210 nan 0.000 0.461 190 C N 3.957 123.447 119.300 0.316 0.000 2.994 190 C HA 1.024 5.484 4.460 -0.001 0.000 0.305 190 C C -0.351 174.814 174.990 0.291 0.000 1.251 190 C CA -0.553 58.648 59.018 0.305 0.000 1.478 190 C CB 0.966 28.788 27.740 0.137 0.000 1.922 190 C HN 0.945 nan 8.230 nan 0.000 0.472 191 A N 2.211 125.103 122.820 0.121 0.000 2.612 191 A HA 0.917 5.237 4.320 -0.001 0.000 0.293 191 A C -2.345 175.205 177.584 -0.056 0.000 1.075 191 A CA -0.840 51.177 52.037 -0.034 0.000 0.680 191 A CB 0.620 19.470 19.000 -0.250 0.000 1.279 191 A HN 0.585 nan 8.150 nan 0.000 0.411 192 P HA -0.103 nan 4.420 nan 0.000 0.218 192 P C 0.214 177.472 177.300 -0.070 0.000 1.148 192 P CA 1.943 65.012 63.100 -0.052 0.000 0.822 192 P CB 0.060 31.735 31.700 -0.041 0.000 0.784 193 D N -1.994 118.347 120.400 -0.098 0.000 2.501 193 D HA 0.163 4.802 4.640 -0.001 0.000 0.224 193 D C 0.264 176.496 176.300 -0.114 0.000 1.202 193 D CA -0.137 53.807 54.000 -0.094 0.000 0.829 193 D CB 0.277 41.025 40.800 -0.087 0.000 1.023 193 D HN 0.138 nan 8.370 nan 0.000 0.499 194 K N 0.093 120.411 120.400 -0.137 0.000 2.480 194 K HA 0.401 4.720 4.320 -0.001 0.000 0.258 194 K C -0.497 176.068 176.600 -0.059 0.000 0.990 194 K CA -1.071 55.137 56.287 -0.131 0.000 0.857 194 K CB 2.766 35.053 32.500 -0.356 0.000 1.384 194 K HN -0.144 nan 8.250 nan 0.000 0.446 195 R N 2.021 122.497 120.500 -0.041 0.000 2.538 195 R HA 0.021 4.361 4.340 -0.001 0.000 0.282 195 R C -0.309 175.873 176.300 -0.198 0.000 1.009 195 R CA -0.134 55.855 56.100 -0.185 0.000 1.063 195 R CB 0.179 30.317 30.300 -0.270 0.000 0.945 195 R HN 0.337 nan 8.270 nan 0.000 0.414 196 I N 5.469 125.864 120.570 -0.292 0.000 2.474 196 I HA 0.115 4.285 4.170 -0.001 0.000 0.287 196 I C -0.235 175.487 176.117 -0.658 0.000 1.048 196 I CA -0.434 60.702 61.300 -0.272 0.000 1.383 196 I CB 0.315 38.207 38.000 -0.180 0.000 1.412 196 I HN 0.564 nan 8.210 nan 0.000 0.531 197 Y N 4.330 124.374 120.300 -0.428 0.000 2.393 197 Y HA 0.530 5.080 4.550 -0.001 0.000 0.341 197 Y C 0.133 175.659 175.900 -0.623 0.000 0.988 197 Y CA -0.654 57.067 58.100 -0.632 0.000 1.078 197 Y CB 1.576 39.591 38.460 -0.741 0.000 1.203 197 Y HN 0.465 nan 8.280 nan 0.000 0.453 198 Q N 3.200 122.517 119.800 -0.805 0.000 2.372 198 Q HA 0.677 5.016 4.340 -0.001 0.000 0.273 198 Q C -1.768 173.712 176.000 -0.868 0.000 1.078 198 Q CA -0.893 54.543 55.803 -0.612 0.000 0.806 198 Q CB 2.938 31.472 28.738 -0.341 0.000 1.332 198 Q HN 0.583 nan 8.270 nan 0.000 0.435 199 F N -0.399 119.403 119.950 -0.247 0.000 2.613 199 F HA 0.490 5.017 4.527 -0.000 0.000 0.310 199 F C -0.298 175.329 175.800 -0.287 0.000 1.085 199 F CA -0.776 57.026 58.000 -0.330 0.000 0.945 199 F CB 2.529 40.926 39.000 -1.006 0.000 1.298 199 F HN 0.233 nan 8.300 nan 0.000 0.455 200 T N 1.859 116.399 114.554 -0.025 0.000 2.815 200 T HA 0.726 5.076 4.350 -0.001 0.000 0.289 200 T C -0.125 174.580 174.700 0.009 0.000 1.000 200 T CA -0.564 61.433 62.100 -0.171 0.000 0.958 200 T CB 1.304 69.867 68.868 -0.509 0.000 0.944 200 T HN 0.767 nan 8.240 nan 0.000 0.442 201 A N 2.266 125.154 122.820 0.112 0.000 2.274 201 A HA 0.864 5.184 4.320 -0.001 0.000 0.297 201 A C 1.644 179.305 177.584 0.127 0.000 1.191 201 A CA -0.099 52.052 52.037 0.190 0.000 0.889 201 A CB -0.126 19.080 19.000 0.343 0.000 1.294 201 A HN 0.898 nan 8.150 nan 0.000 0.506 202 A N -0.863 122.051 122.820 0.157 0.000 2.119 202 A HA 0.425 4.744 4.320 -0.001 0.000 0.216 202 A C 0.922 178.556 177.584 0.084 0.000 1.152 202 A CA 1.479 53.584 52.037 0.114 0.000 0.708 202 A CB -0.689 18.393 19.000 0.136 0.000 0.805 202 A HN 2.054 nan 8.150 nan 0.000 0.460 203 S N -4.063 111.694 115.700 0.095 0.000 2.565 203 S HA 0.444 4.914 4.470 -0.001 0.000 0.274 203 S C -2.815 171.835 174.600 0.084 0.000 1.144 203 S CA -0.643 57.600 58.200 0.071 0.000 0.849 203 S CB 0.910 64.150 63.200 0.065 0.000 1.103 203 S HN -0.126 nan 8.310 nan 0.000 0.455 204 P HA -0.157 nan 4.420 nan 0.000 0.218 204 P C 1.301 178.643 177.300 0.071 0.000 1.154 204 P CA 1.444 64.586 63.100 0.070 0.000 0.872 204 P CB 0.123 31.852 31.700 0.048 0.000 0.790 205 K N -0.664 119.771 120.400 0.057 0.000 2.062 205 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 205 K C 1.886 178.520 176.600 0.058 0.000 1.051 205 K CA 1.511 57.824 56.287 0.043 0.000 0.941 205 K CB -0.581 31.936 32.500 0.029 0.000 0.719 205 K HN -0.041 nan 8.250 nan 0.000 0.440 206 D N 0.309 120.766 120.400 0.095 0.000 2.133 206 D HA -0.171 4.468 4.640 -0.001 0.000 0.195 206 D C 1.592 178.037 176.300 0.242 0.000 0.997 206 D CA 1.596 55.695 54.000 0.165 0.000 0.840 206 D CB 0.009 40.938 40.800 0.216 0.000 0.947 206 D HN 0.301 nan 8.370 nan 0.000 0.452 207 A N 0.561 123.505 122.820 0.208 0.000 1.855 207 A HA -0.152 4.168 4.320 -0.001 0.000 0.215 207 A C 2.128 179.703 177.584 -0.015 0.000 1.191 207 A CA 1.428 53.577 52.037 0.186 0.000 0.613 207 A CB -0.564 18.593 19.000 0.263 0.000 0.829 207 A HN 0.176 nan 8.150 nan 0.000 0.442 208 E N 0.047 120.260 120.200 0.022 0.000 2.118 208 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 208 E C 1.890 178.457 176.600 -0.054 0.000 0.992 208 E CA 1.466 57.857 56.400 -0.016 0.000 0.804 208 E CB -0.297 29.408 29.700 0.008 0.000 0.741 208 E HN 0.770 nan 8.360 nan 0.000 0.458 209 E N -0.441 119.727 120.200 -0.054 0.000 2.107 209 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 209 E C 1.911 178.391 176.600 -0.199 0.000 0.982 209 E CA 0.613 56.941 56.400 -0.120 0.000 0.809 209 E CB -0.175 29.437 29.700 -0.148 0.000 0.756 209 E HN 0.310 nan 8.360 nan 0.000 0.459 210 W N 0.473 121.598 121.300 -0.292 0.000 2.318 210 W HA -0.240 4.420 4.660 -0.000 0.000 0.313 210 W C 2.275 178.523 176.519 -0.452 0.000 1.221 210 W CA 0.764 57.851 57.345 -0.430 0.000 1.266 210 W CB -0.527 28.494 29.460 -0.732 0.000 1.150 210 W HN -0.073 nan 8.180 nan 0.000 0.496 211 V N -0.125 119.623 119.914 -0.276 0.000 2.343 211 V HA -0.353 3.766 4.120 -0.001 0.000 0.247 211 V C 2.185 178.261 176.094 -0.030 0.000 1.051 211 V CA 2.336 64.539 62.300 -0.161 0.000 1.036 211 V CB -0.962 30.788 31.823 -0.120 0.000 0.654 211 V HN 0.303 nan 8.190 nan 0.000 0.451 212 Q N -0.494 119.285 119.800 -0.034 0.000 2.123 212 Q HA -0.275 4.065 4.340 -0.001 0.000 0.199 212 Q C 2.315 178.339 176.000 0.038 0.000 0.966 212 Q CA 1.817 57.627 55.803 0.011 0.000 0.845 212 Q CB -0.053 28.678 28.738 -0.010 0.000 0.907 212 Q HN 0.633 nan 8.270 nan 0.000 0.439 213 Q N 0.478 120.262 119.800 -0.026 0.000 2.084 213 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 213 Q C 1.895 177.944 176.000 0.080 0.000 0.978 213 Q CA 1.507 57.299 55.803 -0.018 0.000 0.844 213 Q CB -0.213 28.425 28.738 -0.167 0.000 0.898 213 Q HN 0.499 nan 8.270 nan 0.000 0.426 214 L N 0.015 121.295 121.223 0.094 0.000 2.027 214 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 214 L C 2.530 179.481 176.870 0.135 0.000 1.074 214 L CA 1.593 56.519 54.840 0.145 0.000 0.745 214 L CB -0.473 41.692 42.059 0.177 0.000 0.898 214 L HN 0.219 nan 8.230 nan 0.000 0.433 215 K N -0.095 120.375 120.400 0.116 0.000 2.103 215 K HA -0.253 4.067 4.320 -0.001 0.000 0.207 215 K C 2.166 178.822 176.600 0.092 0.000 1.048 215 K CA 1.590 57.935 56.287 0.097 0.000 0.930 215 K CB -0.208 32.340 32.500 0.080 0.000 0.716 215 K HN 0.093 nan 8.250 nan 0.000 0.444 216 F N 1.348 121.307 119.950 0.014 0.000 2.134 216 F HA -0.231 4.296 4.527 -0.001 0.000 0.299 216 F C 1.751 177.561 175.800 0.017 0.000 1.097 216 F CA 1.194 59.200 58.000 0.010 0.000 1.264 216 F CB 0.014 39.012 39.000 -0.003 0.000 1.001 216 F HN -0.012 nan 8.300 nan 0.000 0.479 217 I N 0.323 121.045 120.570 0.253 0.000 2.179 217 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 217 I C 2.461 178.604 176.117 0.043 0.000 1.088 217 I CA 1.348 62.741 61.300 0.154 0.000 1.357 217 I CB -1.628 36.453 38.000 0.135 0.000 1.051 217 I HN 0.231 nan 8.210 nan 0.000 0.409 218 L N 0.114 121.367 121.223 0.050 0.000 2.079 218 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 218 L C 2.678 179.531 176.870 -0.028 0.000 1.081 218 L CA 1.396 56.257 54.840 0.035 0.000 0.752 218 L CB -0.624 41.479 42.059 0.073 0.000 0.896 218 L HN 0.328 nan 8.230 nan 0.000 0.433 219 Q N -0.476 119.265 119.800 -0.098 0.000 2.119 219 Q HA -0.242 4.098 4.340 -0.001 0.000 0.201 219 Q C 1.803 177.676 176.000 -0.212 0.000 0.972 219 Q CA 1.729 57.425 55.803 -0.177 0.000 0.847 219 Q CB -0.132 28.432 28.738 -0.289 0.000 0.903 219 Q HN 0.446 nan 8.270 nan 0.000 0.433 220 D N 0.435 120.684 120.400 -0.251 0.000 2.144 220 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 220 D C 1.685 177.946 176.300 -0.065 0.000 0.984 220 D CA 0.930 54.841 54.000 -0.149 0.000 0.834 220 D CB 0.045 40.810 40.800 -0.058 0.000 0.955 220 D HN 0.139 nan 8.370 nan 0.000 0.465 221 L N -0.602 120.596 121.223 -0.041 0.000 2.072 221 L HA 0.177 4.516 4.340 -0.001 0.000 0.205 221 L C 1.576 178.434 176.870 -0.020 0.000 1.079 221 L CA 0.527 55.357 54.840 -0.016 0.000 0.752 221 L CB -0.971 41.091 42.059 0.005 0.000 0.906 221 L HN 0.287 nan 8.230 nan 0.000 0.436 222 G N 0.000 108.782 108.800 -0.030 0.000 5.446 222 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 222 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 222 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925