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_B 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 0.000 176.026 176.000 0.043 0.000 1.003 105 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 105 Q CB 0.000 28.821 28.738 0.139 0.000 1.108 106 F N 3.108 123.083 119.950 0.042 0.000 2.188 106 F HA 0.181 4.708 4.527 -0.000 0.000 0.289 106 F C -1.158 174.672 175.800 0.049 0.000 1.082 106 F CA 0.625 58.643 58.000 0.029 0.000 1.282 106 F CB -0.172 38.845 39.000 0.029 0.000 1.060 106 F HN 0.086 nan 8.300 nan 0.000 0.493 107 P HA 0.223 nan 4.420 nan 0.000 0.278 107 P C -2.689 174.690 177.300 0.132 0.000 1.258 107 P CA -1.465 61.735 63.100 0.168 0.000 0.811 107 P CB 0.426 32.212 31.700 0.143 0.000 1.063 108 P HA 0.324 nan 4.420 nan 0.000 0.271 108 P C -0.425 176.934 177.300 0.097 0.000 1.216 108 P CA 0.330 63.485 63.100 0.092 0.000 0.771 108 P CB 0.345 32.090 31.700 0.074 0.000 0.864 109 I N 1.135 121.772 120.570 0.111 0.000 2.692 109 I HA 0.607 4.777 4.170 -0.000 0.000 0.293 109 I C -0.889 175.309 176.117 0.135 0.000 1.200 109 I CA -1.099 60.247 61.300 0.076 0.000 1.036 109 I CB 1.876 39.879 38.000 0.004 0.000 1.258 109 I HN 0.349 nan 8.210 nan 0.000 0.421 110 A N 4.990 127.850 122.820 0.067 0.000 2.483 110 A HA 0.504 4.823 4.320 -0.000 0.000 0.238 110 A C 1.378 178.900 177.584 -0.103 0.000 1.070 110 A CA 0.556 52.603 52.037 0.018 0.000 0.770 110 A CB 0.565 19.540 19.000 -0.042 0.000 1.008 110 A HN 1.227 nan 8.150 nan 0.000 0.497 111 A N 1.215 123.759 122.820 -0.461 0.000 1.903 111 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 111 A C 1.890 179.296 177.584 -0.296 0.000 1.191 111 A CA 2.155 53.753 52.037 -0.731 0.000 0.638 111 A CB -0.714 17.657 19.000 -1.049 0.000 0.823 111 A HN 0.907 nan 8.150 nan 0.000 0.451 112 Q N -1.036 118.617 119.800 -0.245 0.000 2.436 112 Q HA -0.097 4.243 4.340 -0.000 0.000 0.209 112 Q C 0.602 176.543 176.000 -0.099 0.000 0.965 112 Q CA 1.012 56.723 55.803 -0.154 0.000 0.910 112 Q CB -0.019 28.630 28.738 -0.148 0.000 0.980 112 Q HN 0.605 nan 8.270 nan 0.000 0.491 113 D N 0.046 120.391 120.400 -0.091 0.000 2.354 113 D HA 0.064 4.704 4.640 -0.000 0.000 0.209 113 D C 0.113 176.375 176.300 -0.064 0.000 1.015 113 D CA 0.142 54.106 54.000 -0.060 0.000 0.867 113 D CB 0.257 41.031 40.800 -0.043 0.000 0.933 113 D HN 0.158 nan 8.370 nan 0.000 0.520 114 L N 3.446 124.610 121.223 -0.097 0.000 2.628 114 L HA 0.053 4.392 4.340 -0.000 0.000 0.274 114 L C -1.714 175.136 176.870 -0.034 0.000 1.209 114 L CA -0.761 54.011 54.840 -0.113 0.000 0.930 114 L CB -0.261 41.701 42.059 -0.161 0.000 1.183 114 L HN -0.087 nan 8.230 nan 0.000 0.492 115 P HA 0.063 nan 4.420 nan 0.000 0.278 115 P C 0.162 177.567 177.300 0.175 0.000 1.258 115 P CA -0.530 62.611 63.100 0.069 0.000 0.811 115 P CB 0.693 32.449 31.700 0.094 0.000 1.063 116 F N -0.750 119.190 119.950 -0.016 0.000 3.027 116 F HA -0.207 4.320 4.527 -0.000 0.000 0.276 116 F C -0.311 175.482 175.800 -0.012 0.000 0.967 116 F CA -0.420 57.575 58.000 -0.008 0.000 0.929 116 F CB -0.940 38.063 39.000 0.005 0.000 0.873 116 F HN -0.036 nan 8.300 nan 0.000 0.787 117 V N 3.890 123.917 119.914 0.188 0.000 2.390 117 V HA -0.091 4.029 4.120 -0.000 0.000 0.260 117 V C 1.394 177.546 176.094 0.097 0.000 1.043 117 V CA 0.762 63.126 62.300 0.106 0.000 1.047 117 V CB 0.633 32.484 31.823 0.047 0.000 1.066 117 V HN 0.433 nan 8.190 nan 0.000 0.481 118 I N 3.252 123.883 120.570 0.102 0.000 2.500 118 I HA 0.060 4.229 4.170 -0.000 0.000 0.252 118 I C 1.144 177.213 176.117 -0.080 0.000 1.142 118 I CA 1.003 62.338 61.300 0.059 0.000 1.451 118 I CB 0.114 38.166 38.000 0.087 0.000 1.093 118 I HN 0.519 nan 8.210 nan 0.000 0.430 119 K N 0.636 120.941 120.400 -0.158 0.000 2.557 119 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 119 K C -1.926 174.480 176.600 -0.322 0.000 0.933 119 K CA -0.536 55.537 56.287 -0.358 0.000 0.820 119 K CB 2.174 34.280 32.500 -0.656 0.000 1.330 119 K HN -0.033 nan 8.250 nan 0.000 0.432 120 A N 1.952 124.563 122.820 -0.348 0.000 2.486 120 A HA 0.928 5.248 4.320 -0.000 0.000 0.300 120 A C -0.825 176.375 177.584 -0.640 0.000 1.048 120 A CA -0.165 51.590 52.037 -0.469 0.000 0.696 120 A CB 1.916 20.742 19.000 -0.290 0.000 1.278 120 A HN 0.941 nan 8.150 nan 0.000 0.405 121 G N -0.420 107.746 108.800 -1.056 0.000 2.356 121 G HA2 0.480 4.439 3.960 -0.000 0.000 0.294 121 G HA3 0.480 4.439 3.960 -0.000 0.000 0.294 121 G C -1.887 172.752 174.900 -0.434 0.000 1.423 121 G CA -0.644 44.083 45.100 -0.621 0.000 0.806 121 G HN 0.636 nan 8.290 nan 0.000 0.527 122 Y N -0.169 120.230 120.300 0.165 0.000 2.313 122 Y HA 0.690 5.240 4.550 -0.000 0.000 0.332 122 Y C 0.775 176.764 175.900 0.148 0.000 1.071 122 Y CA -0.250 58.005 58.100 0.257 0.000 1.169 122 Y CB 1.385 40.039 38.460 0.324 0.000 1.192 122 Y HN 0.332 nan 8.280 nan 0.000 0.487 123 L N 2.995 124.377 121.223 0.265 0.000 2.350 123 L HA 0.418 4.758 4.340 -0.000 0.000 0.260 123 L C -0.751 176.268 176.870 0.248 0.000 1.015 123 L CA -1.147 53.797 54.840 0.172 0.000 0.821 123 L CB 2.381 44.431 42.059 -0.014 0.000 1.370 123 L HN 0.545 nan 8.230 nan 0.000 0.416 124 E N 1.830 122.154 120.200 0.206 0.000 2.316 124 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 124 E C -0.837 175.973 176.600 0.350 0.000 1.029 124 E CA -0.261 56.301 56.400 0.270 0.000 0.871 124 E CB 1.482 31.331 29.700 0.248 0.000 1.022 124 E HN 0.235 nan 8.360 nan 0.000 0.418 125 K N 2.994 123.533 120.400 0.232 0.000 2.221 125 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 125 K C -0.442 176.017 176.600 -0.234 0.000 0.944 125 K CA -0.745 55.481 56.287 -0.101 0.000 0.823 125 K CB 1.260 33.629 32.500 -0.218 0.000 1.113 125 K HN 0.301 nan 8.250 nan 0.000 0.431 126 R N 3.449 123.573 120.500 -0.626 0.000 2.298 126 R HA 0.113 4.453 4.340 -0.000 0.000 0.310 126 R C -0.047 175.872 176.300 -0.635 0.000 1.068 126 R CA -0.303 55.203 56.100 -0.991 0.000 0.957 126 R CB 0.698 30.202 30.300 -1.328 0.000 1.003 126 R HN 0.776 nan 8.270 nan 0.000 0.454 127 R N 2.382 122.580 120.500 -0.503 0.000 2.577 127 R HA 0.140 4.480 4.340 -0.000 0.000 0.269 127 R C 0.678 176.780 176.300 -0.329 0.000 1.084 127 R CA -0.379 55.521 56.100 -0.333 0.000 1.163 127 R CB 0.620 30.786 30.300 -0.225 0.000 1.100 127 R HN 0.544 nan 8.270 nan 0.000 0.547 128 K N 0.154 120.403 120.400 -0.252 0.000 2.367 128 K HA 0.029 4.349 4.320 -0.000 0.000 0.195 128 K C -0.656 175.846 176.600 -0.164 0.000 1.060 128 K CA -0.012 56.139 56.287 -0.228 0.000 1.022 128 K CB 0.288 32.653 32.500 -0.224 0.000 0.894 128 K HN 0.810 nan 8.250 nan 0.000 0.540 129 D N 0.425 120.745 120.400 -0.133 0.000 2.387 129 D HA -0.006 4.634 4.640 -0.000 0.000 0.255 129 D C -0.383 175.861 176.300 -0.092 0.000 1.081 129 D CA -0.535 53.414 54.000 -0.086 0.000 0.994 129 D CB 0.660 41.426 40.800 -0.057 0.000 1.127 129 D HN 0.186 nan 8.370 nan 0.000 0.513 130 H N -0.757 118.214 119.070 -0.165 0.000 2.771 130 H HA 0.332 4.888 4.556 -0.000 0.000 0.364 130 H C -0.536 174.650 175.328 -0.237 0.000 1.133 130 H CA 0.448 56.363 56.048 -0.221 0.000 1.423 130 H CB 0.567 30.168 29.762 -0.268 0.000 1.425 130 H HN 0.483 nan 8.280 nan 0.000 0.606 131 S N 2.810 117.877 115.700 -1.055 0.000 2.579 131 S HA 0.251 4.721 4.470 -0.000 0.000 0.272 131 S C -0.139 173.843 174.600 -1.031 0.000 1.141 131 S CA -0.853 56.848 58.200 -0.831 0.000 0.843 131 S CB 0.545 63.572 63.200 -0.288 0.000 1.122 131 S HN 0.544 nan 8.310 nan 0.000 0.468 132 F N 0.289 120.025 119.950 -0.356 0.000 2.335 132 F HA 0.299 4.826 4.527 -0.000 0.000 0.296 132 F C 1.835 177.571 175.800 -0.107 0.000 1.091 132 F CA 0.541 58.449 58.000 -0.154 0.000 1.399 132 F CB -0.115 38.878 39.000 -0.011 0.000 1.067 132 F HN 0.411 nan 8.300 nan 0.000 0.520 133 L N -0.593 120.689 121.223 0.098 0.000 2.558 133 L HA 0.236 4.576 4.340 -0.000 0.000 0.225 133 L C 1.744 178.486 176.870 -0.214 0.000 1.128 133 L CA 0.626 55.488 54.840 0.036 0.000 0.868 133 L CB -0.725 41.487 42.059 0.254 0.000 1.006 133 L HN 0.363 nan 8.230 nan 0.000 0.454 134 G N 0.203 108.878 108.800 -0.209 0.000 2.153 134 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 134 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 134 G C 0.100 174.782 174.900 -0.363 0.000 0.994 134 G CA -0.295 44.629 45.100 -0.294 0.000 0.698 134 G HN 0.247 nan 8.290 nan 0.000 0.521 135 F N 1.322 121.246 119.950 -0.042 0.000 2.462 135 F HA 0.340 4.867 4.527 -0.000 0.000 0.360 135 F C 1.599 177.360 175.800 -0.065 0.000 1.134 135 F CA 0.018 58.015 58.000 -0.005 0.000 1.148 135 F CB 0.634 39.647 39.000 0.022 0.000 1.147 135 F HN 0.222 nan 8.300 nan 0.000 0.550 136 E N 2.203 122.408 120.200 0.008 0.000 2.371 136 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 136 E C -0.504 175.854 176.600 -0.403 0.000 1.012 136 E CA 0.484 56.709 56.400 -0.292 0.000 0.860 136 E CB 0.313 29.703 29.700 -0.518 0.000 0.811 136 E HN 0.515 nan 8.360 nan 0.000 0.502 137 W N 1.510 122.825 121.300 0.026 0.000 2.475 137 W HA 0.335 4.995 4.660 -0.000 0.000 0.317 137 W C -0.242 176.284 176.519 0.011 0.000 1.046 137 W CA -0.638 56.702 57.345 -0.009 0.000 1.215 137 W CB 1.248 30.712 29.460 0.007 0.000 1.335 137 W HN -0.226 nan 8.180 nan 0.000 0.471 138 Q N 2.414 122.335 119.800 0.201 0.000 2.337 138 Q HA 0.263 4.603 4.340 -0.000 0.000 0.270 138 Q C -0.562 175.550 176.000 0.187 0.000 1.043 138 Q CA -1.295 54.598 55.803 0.149 0.000 0.794 138 Q CB 2.730 31.519 28.738 0.086 0.000 1.281 138 Q HN 0.302 nan 8.270 nan 0.000 0.446 139 K N 2.754 123.260 120.400 0.177 0.000 2.447 139 K HA 0.101 4.420 4.320 -0.000 0.000 0.281 139 K C -0.683 176.102 176.600 0.308 0.000 1.031 139 K CA 0.227 56.645 56.287 0.219 0.000 1.019 139 K CB 0.468 33.049 32.500 0.135 0.000 0.918 139 K HN 0.390 nan 8.250 nan 0.000 0.476 140 R N 3.909 124.655 120.500 0.410 0.000 2.673 140 R HA 0.182 4.522 4.340 -0.000 0.000 0.281 140 R C -1.163 175.479 176.300 0.572 0.000 0.991 140 R CA -0.663 55.719 56.100 0.471 0.000 0.896 140 R CB 1.191 31.726 30.300 0.392 0.000 1.201 140 R HN 0.785 nan 8.270 nan 0.000 0.457 141 W N 4.533 126.031 121.300 0.329 0.000 2.358 141 W HA 0.306 4.965 4.660 -0.001 0.000 0.307 141 W C -1.278 175.333 176.519 0.153 0.000 1.203 141 W CA -0.383 56.937 57.345 -0.041 0.000 1.279 141 W CB 0.914 30.218 29.460 -0.260 0.000 1.264 141 W HN 0.344 nan 8.180 nan 0.000 0.474 142 C N 5.387 124.447 119.300 -0.399 0.000 2.382 142 C HA 0.846 5.306 4.460 -0.000 0.000 0.327 142 C C 0.202 174.819 174.990 -0.620 0.000 1.250 142 C CA -0.396 58.390 59.018 -0.386 0.000 1.707 142 C CB 0.632 28.123 27.740 -0.416 0.000 2.272 142 C HN 0.693 nan 8.230 nan 0.000 0.506 143 A N 2.698 125.222 122.820 -0.494 0.000 2.429 143 A HA 0.652 4.972 4.320 -0.000 0.000 0.289 143 A C -1.169 176.253 177.584 -0.271 0.000 1.043 143 A CA -0.390 51.471 52.037 -0.293 0.000 0.722 143 A CB 0.732 19.678 19.000 -0.090 0.000 1.243 143 A HN 0.896 nan 8.150 nan 0.000 0.415 144 L N 2.931 124.048 121.223 -0.177 0.000 2.283 144 L HA 0.579 4.919 4.340 -0.000 0.000 0.287 144 L C 0.376 177.255 176.870 0.015 0.000 1.073 144 L CA 0.462 55.260 54.840 -0.070 0.000 0.822 144 L CB 1.176 43.254 42.059 0.031 0.000 1.186 144 L HN 0.569 nan 8.230 nan 0.000 0.436 145 S N 5.681 121.432 115.700 0.086 0.000 2.488 145 S HA 0.408 4.878 4.470 -0.000 0.000 0.310 145 S C 0.547 175.150 174.600 0.005 0.000 1.093 145 S CA -0.084 58.170 58.200 0.089 0.000 1.129 145 S CB -0.160 63.100 63.200 0.100 0.000 0.989 145 S HN 0.862 nan 8.310 nan 0.000 0.479 146 K N 2.237 122.545 120.400 -0.153 0.000 2.844 146 K HA -0.283 4.036 4.320 -0.000 0.000 0.177 146 K C 0.798 177.264 176.600 -0.223 0.000 0.804 146 K CA 2.613 58.619 56.287 -0.468 0.000 0.458 146 K CB -1.841 30.288 32.500 -0.617 0.000 0.759 146 K HN 0.718 nan 8.250 nan 0.000 0.761 147 T N -0.854 113.607 114.554 -0.154 0.000 3.145 147 T HA 0.400 4.750 4.350 -0.000 0.000 0.255 147 T C 0.132 174.807 174.700 -0.042 0.000 1.039 147 T CA -0.063 61.995 62.100 -0.069 0.000 0.928 147 T CB 0.440 69.277 68.868 -0.051 0.000 1.029 147 T HN 0.147 nan 8.240 nan 0.000 0.554 148 V N 2.132 122.024 119.914 -0.037 0.000 2.384 148 V HA 0.495 4.615 4.120 -0.000 0.000 0.287 148 V C -0.812 175.175 176.094 -0.178 0.000 1.020 148 V CA -1.338 60.878 62.300 -0.141 0.000 0.850 148 V CB 1.271 33.020 31.823 -0.124 0.000 0.987 148 V HN 0.519 nan 8.190 nan 0.000 0.436 149 F N 5.838 125.415 119.950 -0.622 0.000 2.411 149 F HA 0.598 5.125 4.527 -0.000 0.000 0.355 149 F C -0.628 174.829 175.800 -0.571 0.000 1.117 149 F CA -0.223 57.428 58.000 -0.582 0.000 1.139 149 F CB 0.450 38.812 39.000 -1.063 0.000 1.120 149 F HN 0.416 nan 8.300 nan 0.000 0.493 150 Y N 5.383 125.480 120.300 -0.339 0.000 2.420 150 Y HA 0.457 5.007 4.550 -0.000 0.000 0.334 150 Y C -0.902 174.905 175.900 -0.156 0.000 1.094 150 Y CA -0.791 57.150 58.100 -0.265 0.000 1.126 150 Y CB 1.344 39.704 38.460 -0.166 0.000 1.217 150 Y HN 0.527 nan 8.280 nan 0.000 0.462 151 Y N -0.271 119.997 120.300 -0.053 0.000 2.492 151 Y HA 0.793 5.343 4.550 -0.000 0.000 0.346 151 Y C -1.928 173.898 175.900 -0.124 0.000 0.997 151 Y CA -1.991 56.147 58.100 0.063 0.000 1.025 151 Y CB 1.118 39.719 38.460 0.235 0.000 1.263 151 Y HN 0.500 nan 8.280 nan 0.000 0.454 152 Y N 0.284 120.800 120.300 0.359 0.000 2.605 152 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 152 Y C 1.225 177.325 175.900 0.334 0.000 1.036 152 Y CA -0.794 57.481 58.100 0.291 0.000 1.065 152 Y CB 2.277 40.906 38.460 0.282 0.000 1.288 152 Y HN 0.864 nan 8.280 nan 0.000 0.481 153 G N 0.207 109.273 108.800 0.443 0.000 2.404 153 G HA2 0.058 4.017 3.960 -0.000 0.000 0.215 153 G HA3 0.058 4.017 3.960 -0.000 0.000 0.215 153 G C 0.254 175.401 174.900 0.411 0.000 1.174 153 G CA 1.083 46.398 45.100 0.358 0.000 0.780 153 G HN 0.553 nan 8.290 nan 0.000 0.537 154 S N -0.643 115.257 115.700 0.334 0.000 2.661 154 S HA 0.380 4.849 4.470 -0.000 0.000 0.285 154 S C 0.285 174.819 174.600 -0.109 0.000 1.138 154 S CA 0.263 58.618 58.200 0.260 0.000 0.855 154 S CB 1.982 65.270 63.200 0.146 0.000 1.136 154 S HN 0.168 nan 8.310 nan 0.000 0.484 155 D N 0.273 120.310 120.400 -0.604 0.000 2.378 155 D HA -0.040 4.599 4.640 -0.000 0.000 0.227 155 D C 0.708 176.623 176.300 -0.643 0.000 1.012 155 D CA 0.458 53.718 54.000 -1.234 0.000 0.905 155 D CB -0.150 39.281 40.800 -2.281 0.000 0.895 155 D HN 0.624 nan 8.370 nan 0.000 0.532 156 K N 0.299 120.487 120.400 -0.353 0.000 2.372 156 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 156 K C -0.225 176.280 176.600 -0.158 0.000 1.022 156 K CA -0.481 55.666 56.287 -0.233 0.000 1.125 156 K CB 0.491 32.901 32.500 -0.150 0.000 0.855 156 K HN 0.052 nan 8.250 nan 0.000 0.524 157 D N 1.916 122.234 120.400 -0.137 0.000 2.378 157 D HA 0.002 4.642 4.640 -0.000 0.000 0.238 157 D C 0.895 177.194 176.300 -0.002 0.000 1.180 157 D CA 0.319 54.321 54.000 0.003 0.000 0.895 157 D CB 0.832 41.752 40.800 0.200 0.000 1.192 157 D HN -0.160 nan 8.370 nan 0.000 0.438 158 K N -0.242 120.202 120.400 0.073 0.000 2.352 158 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 158 K C 0.352 177.033 176.600 0.134 0.000 1.038 158 K CA 0.219 56.546 56.287 0.066 0.000 1.023 158 K CB 0.383 32.910 32.500 0.045 0.000 0.840 158 K HN 0.332 nan 8.250 nan 0.000 0.519 159 Q N 0.961 120.889 119.800 0.215 0.000 2.309 159 Q HA 0.117 4.457 4.340 -0.000 0.000 0.273 159 Q C -1.362 174.773 176.000 0.225 0.000 1.040 159 Q CA -0.812 55.114 55.803 0.206 0.000 0.834 159 Q CB 1.315 30.119 28.738 0.110 0.000 1.345 159 Q HN 0.078 nan 8.270 nan 0.000 0.414 160 Q N 2.801 122.574 119.800 -0.045 0.000 2.354 160 Q HA 0.170 4.510 4.340 -0.000 0.000 0.244 160 Q C -0.356 175.450 176.000 -0.322 0.000 0.969 160 Q CA -0.114 55.294 55.803 -0.657 0.000 0.885 160 Q CB 1.063 29.337 28.738 -0.774 0.000 1.241 160 Q HN 0.717 nan 8.270 nan 0.000 0.461 161 K N 0.184 120.391 120.400 -0.321 0.000 2.288 161 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 161 K C 0.602 177.012 176.600 -0.318 0.000 1.048 161 K CA 1.005 57.201 56.287 -0.152 0.000 0.956 161 K CB 0.122 32.686 32.500 0.107 0.000 0.746 161 K HN 0.836 nan 8.250 nan 0.000 0.461 162 G N 1.187 109.517 108.800 -0.784 0.000 2.316 162 G HA2 0.213 4.173 3.960 -0.000 0.000 0.296 162 G HA3 0.213 4.173 3.960 -0.000 0.000 0.296 162 G C -2.010 172.206 174.900 -1.140 0.000 1.399 162 G CA -0.734 43.834 45.100 -0.887 0.000 0.833 162 G HN 0.013 nan 8.290 nan 0.000 0.565 163 E N -1.268 118.578 120.200 -0.591 0.000 2.416 163 E HA 0.723 5.073 4.350 -0.000 0.000 0.280 163 E C -1.795 174.723 176.600 -0.138 0.000 1.055 163 E CA -0.996 55.093 56.400 -0.518 0.000 0.825 163 E CB 1.883 30.984 29.700 -0.999 0.000 1.312 163 E HN 1.437 nan 8.360 nan 0.000 0.452 164 F N -1.136 118.657 119.950 -0.262 0.000 2.654 164 F HA 0.850 5.376 4.527 -0.000 0.000 0.308 164 F C -0.960 174.779 175.800 -0.102 0.000 1.108 164 F CA -1.106 56.800 58.000 -0.156 0.000 0.957 164 F CB 1.288 40.194 39.000 -0.156 0.000 1.309 164 F HN 0.608 nan 8.300 nan 0.000 0.446 165 A N 2.530 125.407 122.820 0.095 0.000 2.363 165 A HA 0.524 4.843 4.320 -0.000 0.000 0.270 165 A C 0.934 178.671 177.584 0.255 0.000 1.121 165 A CA -0.398 51.690 52.037 0.085 0.000 0.800 165 A CB 0.021 19.090 19.000 0.115 0.000 1.052 165 A HN 1.160 nan 8.150 nan 0.000 0.493 166 I N -0.943 119.725 120.570 0.164 0.000 3.564 166 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 166 I C -0.597 175.747 176.117 0.380 0.000 1.289 166 I CA -0.326 61.151 61.300 0.296 0.000 1.325 166 I CB -0.630 37.464 38.000 0.155 0.000 1.039 166 I HN 0.385 nan 8.210 nan 0.000 0.474 167 D N 3.089 123.638 120.400 0.249 0.000 2.531 167 D HA 0.278 4.918 4.640 -0.000 0.000 0.239 167 D C 1.416 177.800 176.300 0.139 0.000 1.144 167 D CA 1.540 55.636 54.000 0.161 0.000 0.869 167 D CB 0.459 41.319 40.800 0.100 0.000 1.160 167 D HN 0.499 nan 8.370 nan 0.000 0.484 168 G N 0.766 109.615 108.800 0.082 0.000 2.179 168 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 168 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 168 G C -0.066 174.804 174.900 -0.050 0.000 0.977 168 G CA -0.117 44.978 45.100 -0.009 0.000 0.641 168 G HN 0.468 nan 8.290 nan 0.000 0.533 169 Y N 0.382 120.733 120.300 0.085 0.000 2.374 169 Y HA 0.625 5.175 4.550 -0.000 0.000 0.322 169 Y C 0.710 176.662 175.900 0.087 0.000 1.275 169 Y CA -0.328 57.828 58.100 0.094 0.000 1.307 169 Y CB 1.062 39.605 38.460 0.139 0.000 1.282 169 Y HN 0.110 nan 8.280 nan 0.000 0.509 170 D N -0.246 120.318 120.400 0.272 0.000 2.392 170 D HA 0.528 5.167 4.640 -0.000 0.000 0.246 170 D C -1.567 174.868 176.300 0.224 0.000 1.013 170 D CA -0.373 53.747 54.000 0.200 0.000 0.993 170 D CB 2.113 42.998 40.800 0.141 0.000 1.219 170 D HN 0.292 nan 8.370 nan 0.000 0.538 171 V N 1.308 121.333 119.914 0.185 0.000 2.841 171 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 171 V C -1.531 174.664 176.094 0.169 0.000 1.090 171 V CA -0.499 61.922 62.300 0.201 0.000 0.930 171 V CB 1.790 33.733 31.823 0.200 0.000 1.014 171 V HN 0.815 nan 8.190 nan 0.000 0.425 172 R N 5.296 125.916 120.500 0.200 0.000 2.664 172 R HA 0.553 4.892 4.340 -0.000 0.000 0.266 172 R C -1.333 175.097 176.300 0.217 0.000 1.046 172 R CA -1.039 55.158 56.100 0.161 0.000 0.885 172 R CB 1.221 31.596 30.300 0.126 0.000 1.254 172 R HN 0.511 nan 8.270 nan 0.000 0.465 173 M N 2.015 121.718 119.600 0.173 0.000 2.249 173 M HA 0.135 4.615 4.480 -0.000 0.000 0.340 173 M C -0.273 176.118 176.300 0.152 0.000 1.166 173 M CA 0.479 55.891 55.300 0.187 0.000 1.115 173 M CB -0.204 32.469 32.600 0.122 0.000 1.606 173 M HN 0.699 nan 8.290 nan 0.000 0.448 174 N N 2.691 121.482 118.700 0.150 0.000 2.594 174 N HA 0.121 4.861 4.740 -0.000 0.000 0.280 174 N C -0.406 175.155 175.510 0.085 0.000 1.156 174 N CA -0.351 52.762 53.050 0.104 0.000 0.831 174 N CB 0.549 39.096 38.487 0.099 0.000 1.379 174 N HN 0.550 nan 8.380 nan 0.000 0.536 175 N N 1.430 120.169 118.700 0.064 0.000 2.434 175 N HA -0.054 4.686 4.740 -0.000 0.000 0.196 175 N C 0.646 176.182 175.510 0.042 0.000 1.183 175 N CA 0.398 53.477 53.050 0.047 0.000 0.849 175 N CB -0.306 38.203 38.487 0.037 0.000 0.992 175 N HN 0.472 nan 8.380 nan 0.000 0.460 176 T N -2.773 111.810 114.554 0.048 0.000 3.129 176 T HA 0.206 4.556 4.350 -0.000 0.000 0.251 176 T C 1.464 176.204 174.700 0.066 0.000 1.117 176 T CA -0.146 61.981 62.100 0.045 0.000 1.034 176 T CB -0.327 68.561 68.868 0.034 0.000 0.968 176 T HN 0.130 nan 8.240 nan 0.000 0.526 177 L N 0.546 121.830 121.223 0.100 0.000 2.395 177 L HA 0.265 4.605 4.340 -0.000 0.000 0.218 177 L C 1.413 178.448 176.870 0.276 0.000 1.130 177 L CA 0.317 55.268 54.840 0.185 0.000 0.826 177 L CB -0.219 41.999 42.059 0.266 0.000 0.941 177 L HN 0.439 nan 8.230 nan 0.000 0.451 178 R N -1.522 119.075 120.500 0.162 0.000 2.752 178 R HA 0.362 4.701 4.340 -0.000 0.000 0.271 178 R C -0.508 175.831 176.300 0.064 0.000 1.026 178 R CA -0.876 55.316 56.100 0.154 0.000 0.901 178 R CB 1.117 31.497 30.300 0.133 0.000 1.243 178 R HN -0.263 nan 8.270 nan 0.000 0.463 179 K N -0.050 120.382 120.400 0.053 0.000 2.354 179 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 179 K C -0.059 176.549 176.600 0.013 0.000 1.038 179 K CA 0.229 56.532 56.287 0.027 0.000 1.052 179 K CB 0.179 32.695 32.500 0.026 0.000 0.861 179 K HN 0.608 nan 8.250 nan 0.000 0.535 180 D N -0.290 120.113 120.400 0.005 0.000 2.440 180 D HA -0.016 4.624 4.640 -0.000 0.000 0.269 180 D C 1.273 177.561 176.300 -0.020 0.000 1.249 180 D CA -0.172 53.825 54.000 -0.005 0.000 1.055 180 D CB 0.033 40.832 40.800 -0.002 0.000 1.104 180 D HN -0.033 nan 8.370 nan 0.000 0.561 181 G N -1.028 107.761 108.800 -0.018 0.000 2.535 181 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 181 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 181 G C 1.197 176.076 174.900 -0.035 0.000 1.122 181 G CA 0.371 45.459 45.100 -0.019 0.000 0.769 181 G HN 0.490 nan 8.290 nan 0.000 0.549 182 K N 0.597 120.958 120.400 -0.066 0.000 2.487 182 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 182 K C 2.196 178.732 176.600 -0.107 0.000 1.027 182 K CA 0.486 56.715 56.287 -0.097 0.000 1.054 182 K CB 0.135 32.538 32.500 -0.161 0.000 0.824 182 K HN 0.470 nan 8.250 nan 0.000 0.510 183 K N 1.130 121.484 120.400 -0.077 0.000 2.281 183 K HA -0.172 4.147 4.320 -0.000 0.000 0.203 183 K C 0.775 177.363 176.600 -0.019 0.000 1.046 183 K CA 1.850 58.105 56.287 -0.053 0.000 0.938 183 K CB -0.157 32.334 32.500 -0.015 0.000 0.737 183 K HN 0.123 nan 8.250 nan 0.000 0.458 184 D N 0.147 120.541 120.400 -0.009 0.000 2.340 184 D HA -0.034 4.606 4.640 -0.000 0.000 0.220 184 D C 0.694 177.016 176.300 0.037 0.000 1.039 184 D CA -0.059 53.953 54.000 0.019 0.000 0.866 184 D CB -0.354 40.457 40.800 0.017 0.000 0.913 184 D HN 0.273 nan 8.370 nan 0.000 0.523 185 C N 0.471 119.782 119.300 0.018 0.000 2.884 185 C HA 0.363 4.823 4.460 -0.000 0.000 0.287 185 C C 0.549 175.601 174.990 0.103 0.000 1.310 185 C CA -0.856 58.198 59.018 0.060 0.000 1.725 185 C CB -1.244 26.505 27.740 0.014 0.000 2.060 185 C HN 0.366 nan 8.230 nan 0.000 0.618 186 C N 2.012 121.355 119.300 0.071 0.000 2.405 186 C HA 0.790 5.250 4.460 -0.000 0.000 0.365 186 C C -0.151 174.991 174.990 0.254 0.000 1.233 186 C CA -0.373 58.691 59.018 0.077 0.000 2.230 186 C CB -0.681 27.065 27.740 0.009 0.000 2.443 186 C HN 0.644 nan 8.230 nan 0.000 0.556 187 F N 0.316 120.346 119.950 0.132 0.000 2.662 187 F HA 0.785 5.312 4.527 -0.000 0.000 0.312 187 F C -0.854 175.070 175.800 0.206 0.000 1.113 187 F CA -0.953 57.134 58.000 0.146 0.000 0.951 187 F CB 1.154 40.234 39.000 0.133 0.000 1.344 187 F HN 0.644 nan 8.300 nan 0.000 0.462 188 E N 1.427 121.810 120.200 0.306 0.000 2.367 188 E HA 0.691 5.041 4.350 -0.000 0.000 0.273 188 E C -1.761 175.009 176.600 0.283 0.000 0.903 188 E CA -1.059 55.456 56.400 0.192 0.000 0.764 188 E CB 3.119 32.867 29.700 0.080 0.000 1.252 188 E HN 0.719 nan 8.360 nan 0.000 0.446 189 I N 1.879 122.568 120.570 0.199 0.000 2.355 189 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 189 I C -0.365 175.836 176.117 0.140 0.000 0.999 189 I CA -0.812 60.569 61.300 0.135 0.000 1.163 189 I CB 0.933 38.925 38.000 -0.013 0.000 1.316 189 I HN 0.722 nan 8.210 nan 0.000 0.454 190 C N 3.794 123.290 119.300 0.326 0.000 2.994 190 C HA 1.032 5.492 4.460 -0.000 0.000 0.305 190 C C -0.316 174.847 174.990 0.289 0.000 1.251 190 C CA -0.579 58.624 59.018 0.309 0.000 1.478 190 C CB 1.018 28.841 27.740 0.138 0.000 1.922 190 C HN 0.968 nan 8.230 nan 0.000 0.472 191 A N 1.700 124.591 122.820 0.118 0.000 2.612 191 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 191 A C -2.561 174.997 177.584 -0.044 0.000 1.075 191 A CA -0.907 51.113 52.037 -0.027 0.000 0.680 191 A CB 0.404 19.267 19.000 -0.228 0.000 1.279 191 A HN 0.504 nan 8.150 nan 0.000 0.411 192 P HA -0.081 nan 4.420 nan 0.000 0.216 192 P C 0.162 177.425 177.300 -0.061 0.000 1.150 192 P CA 1.932 65.006 63.100 -0.043 0.000 0.837 192 P CB 0.103 31.782 31.700 -0.035 0.000 0.786 193 D N -2.041 118.307 120.400 -0.086 0.000 2.593 193 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 193 D C 0.104 176.345 176.300 -0.098 0.000 1.257 193 D CA -0.186 53.766 54.000 -0.080 0.000 0.828 193 D CB 0.043 40.800 40.800 -0.071 0.000 1.049 193 D HN 0.108 nan 8.370 nan 0.000 0.490 194 K N -0.111 120.218 120.400 -0.118 0.000 2.512 194 K HA 0.390 4.709 4.320 -0.000 0.000 0.263 194 K C -0.506 176.059 176.600 -0.059 0.000 0.966 194 K CA -1.044 55.175 56.287 -0.114 0.000 0.851 194 K CB 2.669 34.987 32.500 -0.304 0.000 1.395 194 K HN -0.152 nan 8.250 nan 0.000 0.440 195 R N 2.123 122.594 120.500 -0.048 0.000 2.502 195 R HA 0.044 4.383 4.340 -0.000 0.000 0.292 195 R C -0.492 175.687 176.300 -0.201 0.000 0.998 195 R CA 0.201 56.182 56.100 -0.198 0.000 1.056 195 R CB -0.002 30.113 30.300 -0.307 0.000 0.939 195 R HN 0.472 nan 8.270 nan 0.000 0.411 196 I N 5.446 125.847 120.570 -0.282 0.000 2.441 196 I HA 0.089 4.258 4.170 -0.000 0.000 0.287 196 I C -0.534 175.232 176.117 -0.585 0.000 1.049 196 I CA -0.219 60.927 61.300 -0.255 0.000 1.381 196 I CB 0.640 38.550 38.000 -0.151 0.000 1.409 196 I HN 0.548 nan 8.210 nan 0.000 0.523 197 Y N 4.818 124.859 120.300 -0.432 0.000 2.364 197 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 197 Y C -0.146 175.369 175.900 -0.641 0.000 0.975 197 Y CA -0.631 57.091 58.100 -0.630 0.000 1.089 197 Y CB 1.550 39.561 38.460 -0.748 0.000 1.192 197 Y HN 0.454 nan 8.280 nan 0.000 0.454 198 Q N 3.344 122.657 119.800 -0.811 0.000 2.372 198 Q HA 0.622 4.962 4.340 -0.000 0.000 0.273 198 Q C -1.743 173.743 176.000 -0.857 0.000 1.078 198 Q CA -0.853 54.599 55.803 -0.586 0.000 0.806 198 Q CB 2.776 31.327 28.738 -0.311 0.000 1.332 198 Q HN 0.556 nan 8.270 nan 0.000 0.435 199 F N -0.245 119.533 119.950 -0.287 0.000 2.588 199 F HA 0.527 5.054 4.527 -0.000 0.000 0.314 199 F C -0.079 175.539 175.800 -0.304 0.000 1.069 199 F CA -0.801 56.976 58.000 -0.372 0.000 0.931 199 F CB 2.434 40.792 39.000 -1.071 0.000 1.260 199 F HN 0.227 nan 8.300 nan 0.000 0.465 200 T N 1.846 116.357 114.554 -0.071 0.000 2.815 200 T HA 0.722 5.072 4.350 -0.000 0.000 0.289 200 T C -0.187 174.503 174.700 -0.016 0.000 1.000 200 T CA -0.583 61.382 62.100 -0.225 0.000 0.958 200 T CB 1.262 69.758 68.868 -0.620 0.000 0.944 200 T HN 0.763 nan 8.240 nan 0.000 0.442 201 A N 2.171 125.052 122.820 0.101 0.000 2.239 201 A HA 0.854 5.174 4.320 -0.000 0.000 0.303 201 A C 1.616 179.272 177.584 0.121 0.000 1.114 201 A CA -0.197 51.949 52.037 0.181 0.000 0.871 201 A CB 0.034 19.235 19.000 0.334 0.000 1.201 201 A HN 0.913 nan 8.150 nan 0.000 0.506 202 A N -0.483 122.427 122.820 0.150 0.000 2.066 202 A HA 0.375 4.694 4.320 -0.000 0.000 0.218 202 A C 1.060 178.689 177.584 0.076 0.000 1.157 202 A CA 1.635 53.736 52.037 0.106 0.000 0.670 202 A CB -0.679 18.399 19.000 0.130 0.000 0.804 202 A HN 1.989 nan 8.150 nan 0.000 0.453 203 S N -4.157 111.596 115.700 0.088 0.000 2.587 203 S HA 0.509 4.979 4.470 -0.000 0.000 0.269 203 S C -2.718 171.926 174.600 0.073 0.000 1.154 203 S CA -0.759 57.479 58.200 0.064 0.000 0.824 203 S CB 1.079 64.313 63.200 0.057 0.000 1.118 203 S HN -0.125 nan 8.310 nan 0.000 0.462 204 P HA -0.185 nan 4.420 nan 0.000 0.217 204 P C 1.366 178.699 177.300 0.055 0.000 1.158 204 P CA 1.707 64.841 63.100 0.056 0.000 0.887 204 P CB 0.065 31.787 31.700 0.037 0.000 0.792 205 K N -0.503 119.923 120.400 0.042 0.000 2.025 205 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 205 K C 1.964 178.586 176.600 0.036 0.000 1.049 205 K CA 1.852 58.154 56.287 0.025 0.000 0.933 205 K CB -0.710 31.799 32.500 0.015 0.000 0.714 205 K HN -0.107 nan 8.250 nan 0.000 0.438 206 D N 0.210 120.655 120.400 0.075 0.000 2.133 206 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 206 D C 1.675 178.096 176.300 0.202 0.000 1.001 206 D CA 1.738 55.823 54.000 0.142 0.000 0.844 206 D CB -0.150 40.775 40.800 0.207 0.000 0.944 206 D HN 0.371 nan 8.370 nan 0.000 0.447 207 A N 0.522 123.445 122.820 0.171 0.000 1.883 207 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 207 A C 2.139 179.686 177.584 -0.062 0.000 1.186 207 A CA 1.635 53.752 52.037 0.134 0.000 0.624 207 A CB -0.536 18.589 19.000 0.209 0.000 0.822 207 A HN 0.225 nan 8.150 nan 0.000 0.444 208 E N -0.236 119.953 120.200 -0.017 0.000 2.152 208 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 208 E C 1.900 178.446 176.600 -0.089 0.000 0.983 208 E CA 1.015 57.384 56.400 -0.052 0.000 0.818 208 E CB -0.242 29.445 29.700 -0.022 0.000 0.758 208 E HN 0.769 nan 8.360 nan 0.000 0.467 209 E N -0.143 120.003 120.200 -0.089 0.000 2.072 209 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 209 E C 1.861 178.320 176.600 -0.235 0.000 0.985 209 E CA 0.746 57.050 56.400 -0.159 0.000 0.801 209 E CB -0.174 29.416 29.700 -0.183 0.000 0.750 209 E HN 0.299 nan 8.360 nan 0.000 0.452 210 W N 0.547 121.657 121.300 -0.315 0.000 2.335 210 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 210 W C 2.307 178.552 176.519 -0.457 0.000 1.213 210 W CA 0.712 57.792 57.345 -0.441 0.000 1.274 210 W CB -0.469 28.544 29.460 -0.746 0.000 1.148 210 W HN -0.087 nan 8.180 nan 0.000 0.498 211 V N -0.130 119.610 119.914 -0.290 0.000 2.358 211 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 211 V C 2.231 178.294 176.094 -0.051 0.000 1.047 211 V CA 2.252 64.440 62.300 -0.186 0.000 1.035 211 V CB -0.893 30.840 31.823 -0.150 0.000 0.658 211 V HN 0.274 nan 8.190 nan 0.000 0.452 212 Q N -0.444 119.312 119.800 -0.074 0.000 2.046 212 Q HA -0.301 4.039 4.340 -0.000 0.000 0.200 212 Q C 2.345 178.324 176.000 -0.036 0.000 0.975 212 Q CA 2.131 57.901 55.803 -0.055 0.000 0.836 212 Q CB -0.076 28.600 28.738 -0.103 0.000 0.896 212 Q HN 0.633 nan 8.270 nan 0.000 0.428 213 Q N 0.438 120.189 119.800 -0.082 0.000 2.124 213 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 213 Q C 1.917 177.965 176.000 0.079 0.000 0.977 213 Q CA 1.472 57.248 55.803 -0.044 0.000 0.850 213 Q CB -0.235 28.398 28.738 -0.174 0.000 0.901 213 Q HN 0.488 nan 8.270 nan 0.000 0.429 214 L N -0.074 121.202 121.223 0.089 0.000 2.056 214 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 214 L C 2.493 179.450 176.870 0.146 0.000 1.078 214 L CA 1.448 56.377 54.840 0.148 0.000 0.749 214 L CB -0.392 41.776 42.059 0.182 0.000 0.901 214 L HN 0.196 nan 8.230 nan 0.000 0.433 215 K N -0.358 120.122 120.400 0.133 0.000 2.097 215 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 215 K C 2.144 178.860 176.600 0.194 0.000 1.049 215 K CA 1.426 57.799 56.287 0.143 0.000 0.933 215 K CB -0.134 32.436 32.500 0.117 0.000 0.717 215 K HN 0.055 nan 8.250 nan 0.000 0.442 216 F N 1.429 121.388 119.950 0.015 0.000 2.171 216 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 216 F C 1.721 177.532 175.800 0.017 0.000 1.090 216 F CA 0.942 58.948 58.000 0.010 0.000 1.293 216 F CB -0.048 38.949 39.000 -0.005 0.000 1.013 216 F HN -0.008 nan 8.300 nan 0.000 0.486 217 I N -0.146 120.497 120.570 0.121 0.000 2.252 217 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 217 I C 2.490 178.602 176.117 -0.008 0.000 1.102 217 I CA 1.213 62.515 61.300 0.003 0.000 1.385 217 I CB -1.550 36.476 38.000 0.043 0.000 1.064 217 I HN 0.188 nan 8.210 nan 0.000 0.414 218 L N 0.015 121.268 121.223 0.050 0.000 2.046 218 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 218 L C 2.659 179.540 176.870 0.019 0.000 1.077 218 L CA 1.246 56.120 54.840 0.056 0.000 0.747 218 L CB -0.556 41.563 42.059 0.101 0.000 0.896 218 L HN 0.274 nan 8.230 nan 0.000 0.432 219 Q N -0.371 119.432 119.800 0.004 0.000 2.135 219 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 219 Q C 1.771 177.708 176.000 -0.104 0.000 0.981 219 Q CA 2.012 57.794 55.803 -0.037 0.000 0.856 219 Q CB -0.140 28.582 28.738 -0.028 0.000 0.902 219 Q HN 0.448 nan 8.270 nan 0.000 0.425 220 D N 0.030 120.324 120.400 -0.177 0.000 2.144 220 D HA -0.117 4.522 4.640 -0.000 0.000 0.200 220 D C 1.632 177.880 176.300 -0.087 0.000 0.978 220 D CA 0.776 54.673 54.000 -0.171 0.000 0.833 220 D CB 0.078 40.750 40.800 -0.213 0.000 0.961 220 D HN 0.153 nan 8.370 nan 0.000 0.470 221 L N -0.467 120.723 121.223 -0.055 0.000 2.093 221 L HA 0.168 4.508 4.340 -0.000 0.000 0.208 221 L C 1.564 178.425 176.870 -0.016 0.000 1.085 221 L CA 0.522 55.347 54.840 -0.026 0.000 0.755 221 L CB -1.072 40.987 42.059 -0.001 0.000 0.904 221 L HN 0.277 nan 8.230 nan 0.000 0.435 222 G N 0.000 108.793 108.800 -0.012 0.000 5.446 222 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 222 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 222 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925