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 2zqo_1_A DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIEGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDIVLD DATA SEQUENCE IIKSDKEAGA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P C 0.000 176.806 177.300 -0.824 0.000 1.155 131 P CA 0.000 62.765 63.100 -0.558 0.000 0.800 131 P CB 0.000 31.473 31.700 -0.378 0.000 0.726 132 K N 0.095 120.204 120.400 -0.486 0.000 2.234 132 K HA 0.629 4.948 4.320 -0.002 0.000 0.282 132 K C -1.089 175.306 176.600 -0.343 0.000 1.039 132 K CA 0.121 56.198 56.287 -0.349 0.000 0.928 132 K CB -0.126 32.340 32.500 -0.057 0.000 1.039 132 K HN 0.223 nan 8.250 nan 0.000 0.470 133 F N 4.761 124.767 119.950 0.093 0.000 2.432 133 F HA 0.542 5.067 4.527 -0.002 0.000 0.329 133 F C -0.007 175.859 175.800 0.110 0.000 1.076 133 F CA -0.611 57.387 58.000 -0.004 0.000 1.018 133 F CB 0.920 39.845 39.000 -0.124 0.000 1.201 133 F HN 0.404 nan 8.300 nan 0.000 0.489 134 F N -0.818 119.279 119.950 0.245 0.000 2.645 134 F HA 0.659 5.184 4.527 -0.002 0.000 0.310 134 F C -1.913 173.987 175.800 0.168 0.000 1.102 134 F CA -2.081 56.031 58.000 0.188 0.000 0.952 134 F CB 0.653 39.776 39.000 0.204 0.000 1.326 134 F HN 0.279 nan 8.300 nan 0.000 0.456 135 Y N 1.635 122.236 120.300 0.502 0.000 2.307 135 Y HA 0.617 5.165 4.550 -0.002 0.000 0.324 135 Y C 0.185 176.392 175.900 0.512 0.000 1.238 135 Y CA -0.718 57.658 58.100 0.461 0.000 1.280 135 Y CB 1.206 39.845 38.460 0.300 0.000 1.248 135 Y HN 0.452 nan 8.280 nan 0.000 0.508 136 I N 3.355 124.257 120.570 0.554 0.000 2.371 136 I HA 0.262 4.430 4.170 -0.002 0.000 0.282 136 I C -0.455 175.865 176.117 0.338 0.000 1.031 136 I CA -0.631 60.847 61.300 0.297 0.000 1.180 136 I CB 0.887 38.828 38.000 -0.097 0.000 1.336 136 I HN 0.438 nan 8.210 nan 0.000 0.467 137 K N 4.979 125.601 120.400 0.370 0.000 2.265 137 K HA 0.344 4.662 4.320 -0.002 0.000 0.267 137 K C -0.127 176.660 176.600 0.311 0.000 0.994 137 K CA -0.360 56.114 56.287 0.313 0.000 0.860 137 K CB 1.541 34.157 32.500 0.195 0.000 1.099 137 K HN 0.508 nan 8.250 nan 0.000 0.448 138 S N 3.150 118.996 115.700 0.243 0.000 2.525 138 S HA 0.004 4.473 4.470 -0.002 0.000 0.285 138 S C 0.814 175.343 174.600 -0.117 0.000 1.283 138 S CA 0.009 58.171 58.200 -0.064 0.000 1.072 138 S CB 0.539 63.713 63.200 -0.044 0.000 0.867 138 S HN 0.731 nan 8.310 nan 0.000 0.492 139 E N 3.129 123.190 120.200 -0.231 0.000 2.268 139 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 139 E C 1.619 178.142 176.600 -0.129 0.000 0.995 139 E CA 0.538 56.851 56.400 -0.145 0.000 0.836 139 E CB -0.065 29.544 29.700 -0.150 0.000 0.763 139 E HN 0.662 nan 8.360 nan 0.000 0.491 140 L N 2.162 123.285 121.223 -0.167 0.000 2.005 140 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 140 L C 1.329 178.153 176.870 -0.077 0.000 1.072 140 L CA 2.003 56.773 54.840 -0.117 0.000 0.744 140 L CB -0.002 41.981 42.059 -0.127 0.000 0.895 140 L HN 0.162 nan 8.230 nan 0.000 0.433 141 N N -2.501 116.159 118.700 -0.067 0.000 2.116 141 N HA 0.191 4.930 4.740 -0.002 0.000 0.230 141 N C 1.099 176.586 175.510 -0.039 0.000 1.326 141 N CA 0.539 53.560 53.050 -0.050 0.000 0.867 141 N CB 0.180 38.639 38.487 -0.047 0.000 1.174 141 N HN 0.297 nan 8.380 nan 0.000 0.506 142 G N 0.595 109.379 108.800 -0.027 0.000 2.189 142 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.267 142 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.267 142 G C -0.104 174.800 174.900 0.007 0.000 0.975 142 G CA 0.746 45.839 45.100 -0.012 0.000 0.644 142 G HN 0.498 nan 8.290 nan 0.000 0.537 143 K N 0.105 120.514 120.400 0.016 0.000 2.180 143 K HA 0.542 4.860 4.320 -0.002 0.000 0.251 143 K C 0.741 177.425 176.600 0.139 0.000 1.014 143 K CA 0.152 56.467 56.287 0.046 0.000 0.913 143 K CB 1.667 34.182 32.500 0.025 0.000 1.008 143 K HN 0.663 nan 8.250 nan 0.000 0.490 144 V N -1.291 118.740 119.914 0.195 0.000 2.919 144 V HA 0.427 4.546 4.120 -0.002 0.000 0.316 144 V C -0.119 176.164 176.094 0.315 0.000 1.077 144 V CA -1.286 61.187 62.300 0.288 0.000 0.977 144 V CB 1.134 33.169 31.823 0.353 0.000 1.039 144 V HN 0.540 nan 8.190 nan 0.000 0.441 145 L N 2.698 124.107 121.223 0.310 0.000 2.453 145 L HA 0.417 4.756 4.340 -0.002 0.000 0.272 145 L C -0.126 177.025 176.870 0.468 0.000 1.182 145 L CA 0.606 55.615 54.840 0.281 0.000 0.858 145 L CB 0.371 42.441 42.059 0.018 0.000 1.120 145 L HN 0.889 nan 8.230 nan 0.000 0.474 146 D N 3.849 124.463 120.400 0.358 0.000 2.970 146 D HA 0.281 4.920 4.640 -0.002 0.000 0.230 146 D C -0.699 175.680 176.300 0.132 0.000 1.276 146 D CA -0.498 53.638 54.000 0.227 0.000 0.910 146 D CB 1.817 42.737 40.800 0.200 0.000 1.590 146 D HN 0.280 nan 8.370 nan 0.000 0.551 147 I N 2.944 123.529 120.570 0.026 0.000 2.421 147 I HA 0.046 4.214 4.170 -0.002 0.000 0.291 147 I C 1.088 177.146 176.117 -0.098 0.000 1.089 147 I CA -0.169 61.121 61.300 -0.016 0.000 1.354 147 I CB 0.502 38.449 38.000 -0.088 0.000 1.413 147 I HN 0.346 nan 8.210 nan 0.000 0.513 148 E N 5.930 126.077 120.200 -0.088 0.000 2.558 148 E HA 0.005 4.353 4.350 -0.002 0.000 0.255 148 E C 1.227 177.718 176.600 -0.181 0.000 0.968 148 E CA 0.801 57.100 56.400 -0.168 0.000 0.939 148 E CB 0.314 29.954 29.700 -0.100 0.000 0.921 148 E HN 0.886 nan 8.360 nan 0.000 0.477 149 G N 4.298 112.936 108.800 -0.270 0.000 2.203 149 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.263 149 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.263 149 G C 0.319 175.109 174.900 -0.183 0.000 1.012 149 G CA 0.582 45.546 45.100 -0.226 0.000 0.749 149 G HN 0.798 nan 8.290 nan 0.000 0.512 150 Q N -2.009 117.674 119.800 -0.194 0.000 2.461 150 Q HA -0.251 4.088 4.340 -0.002 0.000 0.273 150 Q C 0.364 176.271 176.000 -0.155 0.000 1.163 150 Q CA 0.972 56.669 55.803 -0.177 0.000 0.929 150 Q CB -1.220 27.419 28.738 -0.165 0.000 1.334 150 Q HN 0.721 nan 8.270 nan 0.000 0.499 151 N N 1.530 120.150 118.700 -0.133 0.000 2.430 151 N HA 0.116 4.855 4.740 -0.002 0.000 0.265 151 N C -1.455 173.978 175.510 -0.128 0.000 1.100 151 N CA -1.886 51.100 53.050 -0.106 0.000 0.961 151 N CB 1.009 39.454 38.487 -0.071 0.000 1.075 151 N HN -0.017 nan 8.380 nan 0.000 0.478 152 P HA 0.067 nan 4.420 nan 0.000 0.245 152 P C -0.216 176.970 177.300 -0.190 0.000 1.212 152 P CA 0.132 63.086 63.100 -0.244 0.000 0.774 152 P CB 0.136 31.707 31.700 -0.216 0.000 0.999 153 A N 1.741 124.542 122.820 -0.033 0.000 2.371 153 A HA 0.467 4.786 4.320 -0.002 0.000 0.257 153 A C -2.270 175.474 177.584 0.267 0.000 1.089 153 A CA -1.525 50.570 52.037 0.097 0.000 0.794 153 A CB -0.825 18.209 19.000 0.057 0.000 1.029 153 A HN 0.019 nan 8.150 nan 0.000 0.488 154 P HA 0.250 nan 4.420 nan 0.000 0.266 154 P C 0.941 178.328 177.300 0.146 0.000 1.195 154 P CA 1.708 64.987 63.100 0.299 0.000 0.768 154 P CB 0.581 32.347 31.700 0.110 0.000 0.838 155 G N 1.194 110.061 108.800 0.111 0.000 2.176 155 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.253 155 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.253 155 G C 0.223 175.144 174.900 0.034 0.000 0.979 155 G CA -0.034 45.086 45.100 0.033 0.000 0.641 155 G HN 0.580 nan 8.290 nan 0.000 0.530 156 S N 1.740 117.488 115.700 0.080 0.000 2.549 156 S HA 0.413 4.882 4.470 -0.002 0.000 0.283 156 S C 0.708 175.348 174.600 0.066 0.000 1.320 156 S CA -0.251 57.982 58.200 0.054 0.000 1.058 156 S CB 1.085 64.308 63.200 0.039 0.000 0.882 156 S HN 0.350 nan 8.310 nan 0.000 0.498 157 K N 2.317 122.756 120.400 0.065 0.000 2.382 157 K HA 0.250 4.568 4.320 -0.002 0.000 0.275 157 K C -0.135 176.521 176.600 0.093 0.000 1.009 157 K CA 0.129 56.482 56.287 0.110 0.000 0.970 157 K CB 0.469 33.104 32.500 0.225 0.000 0.934 157 K HN 0.535 nan 8.250 nan 0.000 0.479 158 I N 5.065 125.697 120.570 0.104 0.000 2.315 158 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 158 I C 0.574 176.722 176.117 0.051 0.000 1.006 158 I CA -0.562 60.798 61.300 0.099 0.000 1.265 158 I CB 0.508 38.564 38.000 0.093 0.000 1.387 158 I HN 0.466 nan 8.210 nan 0.000 0.475 159 I N 2.189 122.780 120.570 0.034 0.000 3.170 159 I HA 0.665 4.834 4.170 -0.002 0.000 0.312 159 I C 0.176 176.354 176.117 0.102 0.000 1.085 159 I CA -0.729 60.558 61.300 -0.022 0.000 0.999 159 I CB 2.100 40.041 38.000 -0.097 0.000 1.233 159 I HN 0.450 nan 8.210 nan 0.000 0.467 160 T N -0.890 113.737 114.554 0.120 0.000 2.909 160 T HA 0.425 4.773 4.350 -0.002 0.000 0.289 160 T C -0.780 174.120 174.700 0.333 0.000 1.005 160 T CA -0.377 61.841 62.100 0.196 0.000 1.084 160 T CB 1.381 70.328 68.868 0.132 0.000 0.975 160 T HN 0.765 nan 8.240 nan 0.000 0.509 161 W N 0.790 122.120 121.300 0.050 0.000 3.146 161 W HA 0.231 4.890 4.660 -0.001 0.000 0.319 161 W C -1.469 175.076 176.519 0.042 0.000 1.258 161 W CA -0.753 56.614 57.345 0.036 0.000 1.189 161 W CB 1.799 31.281 29.460 0.038 0.000 1.412 161 W HN 0.650 nan 8.180 nan 0.000 0.567 162 D N 2.912 123.035 120.400 -0.461 0.000 2.455 162 D HA -0.037 4.601 4.640 -0.002 0.000 0.241 162 D C 0.322 176.640 176.300 0.031 0.000 1.138 162 D CA 0.761 54.623 54.000 -0.229 0.000 0.877 162 D CB 0.850 41.442 40.800 -0.348 0.000 1.187 162 D HN 0.206 nan 8.370 nan 0.000 0.451 163 Q N 1.940 121.750 119.800 0.016 0.000 2.286 163 Q HA -0.003 4.336 4.340 -0.002 0.000 0.290 163 Q C -0.543 175.486 176.000 0.048 0.000 1.049 163 Q CA 0.454 56.266 55.803 0.015 0.000 0.923 163 Q CB 0.468 29.109 28.738 -0.163 0.000 1.183 163 Q HN 0.229 nan 8.270 nan 0.000 0.383 164 K N 3.178 123.663 120.400 0.142 0.000 2.208 164 K HA 0.519 4.838 4.320 -0.002 0.000 0.247 164 K C -0.859 175.844 176.600 0.172 0.000 0.953 164 K CA -0.961 55.412 56.287 0.142 0.000 0.837 164 K CB 1.543 34.145 32.500 0.169 0.000 1.131 164 K HN 0.383 nan 8.250 nan 0.000 0.431 165 K N 0.678 121.151 120.400 0.121 0.000 2.385 165 K HA 0.653 4.972 4.320 -0.002 0.000 0.248 165 K C -0.007 176.643 176.600 0.083 0.000 0.955 165 K CA -0.687 55.682 56.287 0.137 0.000 0.816 165 K CB 2.007 34.562 32.500 0.092 0.000 1.250 165 K HN 0.870 nan 8.250 nan 0.000 0.434 166 G N 1.453 110.293 108.800 0.066 0.000 2.549 166 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.404 166 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.404 166 G C -2.248 172.643 174.900 -0.015 0.000 1.292 166 G CA -0.779 44.334 45.100 0.021 0.000 0.935 166 G HN 0.361 nan 8.290 nan 0.000 0.512 167 P HA -0.057 nan 4.420 nan 0.000 0.215 167 P C 2.244 179.493 177.300 -0.085 0.000 1.153 167 P CA 3.018 66.074 63.100 -0.073 0.000 0.853 167 P CB -0.226 31.436 31.700 -0.062 0.000 0.788 168 T N -3.036 111.486 114.554 -0.055 0.000 3.051 168 T HA -0.005 4.344 4.350 -0.002 0.000 0.269 168 T C 1.671 176.334 174.700 -0.061 0.000 1.127 168 T CA 0.900 62.966 62.100 -0.058 0.000 1.107 168 T CB -0.988 67.862 68.868 -0.029 0.000 0.898 168 T HN 0.041 nan 8.240 nan 0.000 0.517 169 A N 0.735 123.530 122.820 -0.041 0.000 2.239 169 A HA 0.318 4.636 4.320 -0.002 0.000 0.209 169 A C 2.332 179.813 177.584 -0.171 0.000 1.171 169 A CA 0.609 52.629 52.037 -0.028 0.000 0.768 169 A CB -0.911 18.139 19.000 0.084 0.000 0.790 169 A HN 0.436 nan 8.150 nan 0.000 0.478 170 V N 1.947 121.726 119.914 -0.226 0.000 2.392 170 V HA -0.241 3.878 4.120 -0.002 0.000 0.249 170 V C 2.074 177.924 176.094 -0.406 0.000 1.059 170 V CA 2.467 64.563 62.300 -0.340 0.000 1.051 170 V CB -0.745 30.890 31.823 -0.312 0.000 0.658 170 V HN 0.902 nan 8.190 nan 0.000 0.455 171 N N -0.231 118.275 118.700 -0.324 0.000 2.521 171 N HA -0.111 4.628 4.740 -0.002 0.000 0.188 171 N C 1.249 176.539 175.510 -0.366 0.000 1.146 171 N CA 0.778 53.611 53.050 -0.362 0.000 0.893 171 N CB -0.116 38.222 38.487 -0.249 0.000 0.975 171 N HN 0.715 nan 8.380 nan 0.000 0.451 172 Q N -0.045 119.564 119.800 -0.320 0.000 2.171 172 Q HA 0.376 4.715 4.340 -0.002 0.000 0.218 172 Q C -0.377 175.361 176.000 -0.437 0.000 0.822 172 Q CA -0.113 55.605 55.803 -0.143 0.000 0.987 172 Q CB 1.184 30.044 28.738 0.204 0.000 1.144 172 Q HN 0.280 nan 8.270 nan 0.000 0.494 173 L N 0.387 121.129 121.223 -0.802 0.000 2.334 173 L HA 0.586 4.924 4.340 -0.002 0.000 0.273 173 L C -1.209 175.105 176.870 -0.927 0.000 1.013 173 L CA -0.768 53.616 54.840 -0.762 0.000 0.816 173 L CB 1.165 42.858 42.059 -0.610 0.000 1.278 173 L HN 0.044 nan 8.230 nan 0.000 0.431 174 W N 1.644 122.705 121.300 -0.399 0.000 3.083 174 W HA 0.591 5.250 4.660 -0.003 0.000 0.333 174 W C -0.964 175.140 176.519 -0.693 0.000 1.217 174 W CA -0.600 56.428 57.345 -0.530 0.000 1.170 174 W CB 1.305 30.360 29.460 -0.674 0.000 1.437 174 W HN 0.345 nan 8.180 nan 0.000 0.557 175 Y N -1.464 118.691 120.300 -0.242 0.000 2.615 175 Y HA 0.832 5.381 4.550 -0.002 0.000 0.341 175 Y C -0.408 175.560 175.900 0.114 0.000 1.089 175 Y CA -1.615 56.405 58.100 -0.134 0.000 1.049 175 Y CB 1.130 39.497 38.460 -0.155 0.000 1.296 175 Y HN 0.372 nan 8.280 nan 0.000 0.470 176 T N -0.060 114.673 114.554 0.297 0.000 2.795 176 T HA 0.430 4.779 4.350 -0.002 0.000 0.282 176 T C -0.377 174.405 174.700 0.137 0.000 0.980 176 T CA -0.653 61.528 62.100 0.135 0.000 1.012 176 T CB 1.143 70.115 68.868 0.172 0.000 0.936 176 T HN 0.791 nan 8.240 nan 0.000 0.457 177 D N 2.319 122.707 120.400 -0.020 0.000 2.376 177 D HA 0.057 4.696 4.640 -0.002 0.000 0.268 177 D C 1.335 177.647 176.300 0.020 0.000 1.252 177 D CA -0.402 53.616 54.000 0.031 0.000 1.041 177 D CB 0.280 40.997 40.800 -0.138 0.000 1.109 177 D HN 0.616 nan 8.370 nan 0.000 0.552 178 Q N -1.340 118.467 119.800 0.012 0.000 2.224 178 Q HA -0.135 4.203 4.340 -0.002 0.000 0.203 178 Q C 1.819 177.822 176.000 0.005 0.000 0.970 178 Q CA 1.161 56.974 55.803 0.017 0.000 0.865 178 Q CB -0.162 28.591 28.738 0.026 0.000 0.922 178 Q HN 0.525 nan 8.270 nan 0.000 0.445 179 Q N -0.851 118.938 119.800 -0.019 0.000 2.403 179 Q HA 0.085 4.424 4.340 -0.002 0.000 0.203 179 Q C 0.734 176.723 176.000 -0.019 0.000 0.932 179 Q CA 0.394 56.191 55.803 -0.010 0.000 0.945 179 Q CB 0.669 29.412 28.738 0.008 0.000 1.045 179 Q HN 0.542 nan 8.270 nan 0.000 0.511 180 G N 0.496 109.284 108.800 -0.021 0.000 2.159 180 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.256 180 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.256 180 G C 0.184 175.075 174.900 -0.016 0.000 0.977 180 G CA 0.036 45.133 45.100 -0.004 0.000 0.652 180 G HN 0.243 nan 8.290 nan 0.000 0.531 181 V N 1.917 121.780 119.914 -0.084 0.000 2.530 181 V HA 0.401 4.520 4.120 -0.002 0.000 0.282 181 V C 1.271 177.285 176.094 -0.133 0.000 1.048 181 V CA -0.442 61.789 62.300 -0.115 0.000 0.997 181 V CB 1.271 32.947 31.823 -0.245 0.000 0.987 181 V HN 0.328 nan 8.190 nan 0.000 0.477 182 I N 6.993 127.552 120.570 -0.018 0.000 2.618 182 I HA 0.239 4.408 4.170 -0.002 0.000 0.284 182 I C 0.544 176.615 176.117 -0.076 0.000 1.146 182 I CA 0.378 61.672 61.300 -0.010 0.000 1.425 182 I CB 0.065 38.095 38.000 0.050 0.000 1.383 182 I HN 0.514 nan 8.210 nan 0.000 0.562 183 R N 3.848 124.200 120.500 -0.247 0.000 2.795 183 R HA 0.427 4.766 4.340 -0.002 0.000 0.275 183 R C -0.832 175.426 176.300 -0.070 0.000 0.981 183 R CA -0.937 55.016 56.100 -0.244 0.000 0.917 183 R CB 1.853 31.743 30.300 -0.683 0.000 1.202 183 R HN 0.568 nan 8.270 nan 0.000 0.469 184 S N 0.529 116.269 115.700 0.066 0.000 2.545 184 S HA 0.069 4.537 4.470 -0.002 0.000 0.275 184 S C 1.161 175.714 174.600 -0.079 0.000 1.299 184 S CA -0.327 57.737 58.200 -0.228 0.000 1.048 184 S CB 0.883 63.887 63.200 -0.327 0.000 0.938 184 S HN 0.638 nan 8.310 nan 0.000 0.496 185 K N 3.056 123.334 120.400 -0.203 0.000 2.209 185 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 185 K C 1.793 178.240 176.600 -0.255 0.000 1.048 185 K CA 1.241 57.418 56.287 -0.183 0.000 0.940 185 K CB -0.239 31.926 32.500 -0.559 0.000 0.729 185 K HN 0.660 nan 8.250 nan 0.000 0.451 186 L N 2.001 123.023 121.223 -0.335 0.000 1.989 186 L HA -0.209 4.129 4.340 -0.002 0.000 0.211 186 L C 0.779 177.488 176.870 -0.268 0.000 1.071 186 L CA 2.200 56.852 54.840 -0.313 0.000 0.749 186 L CB -0.310 41.537 42.059 -0.353 0.000 0.890 186 L HN 0.480 nan 8.230 nan 0.000 0.431 187 N N -3.920 114.611 118.700 -0.282 0.000 2.142 187 N HA 0.066 4.805 4.740 -0.002 0.000 0.233 187 N C -0.286 175.174 175.510 -0.084 0.000 1.335 187 N CA 0.410 53.262 53.050 -0.330 0.000 0.837 187 N CB -0.183 37.804 38.487 -0.833 0.000 1.238 187 N HN 0.264 nan 8.380 nan 0.000 0.501 188 D N -0.101 120.346 120.400 0.078 0.000 3.059 188 D HA -0.202 4.436 4.640 -0.002 0.000 0.220 188 D C -0.794 175.737 176.300 0.385 0.000 1.169 188 D CA 0.662 54.824 54.000 0.270 0.000 0.902 188 D CB -1.641 39.337 40.800 0.297 0.000 1.116 188 D HN 0.429 nan 8.370 nan 0.000 0.417 189 F N 0.646 120.647 119.950 0.085 0.000 2.450 189 F HA 0.337 4.862 4.527 -0.002 0.000 0.339 189 F C 1.625 177.520 175.800 0.157 0.000 1.146 189 F CA -0.592 57.480 58.000 0.121 0.000 1.267 189 F CB 0.619 39.677 39.000 0.097 0.000 1.178 189 F HN -0.099 nan 8.300 nan 0.000 0.585 190 A N 3.401 126.424 122.820 0.338 0.000 2.272 190 A HA 0.484 4.802 4.320 -0.002 0.000 0.275 190 A C -0.337 177.421 177.584 0.290 0.000 1.096 190 A CA -0.594 51.630 52.037 0.311 0.000 0.822 190 A CB 0.322 19.565 19.000 0.404 0.000 1.088 190 A HN 0.670 nan 8.150 nan 0.000 0.495 191 I N 1.322 122.036 120.570 0.240 0.000 2.496 191 I HA 0.128 4.296 4.170 -0.002 0.000 0.285 191 I C -0.003 176.230 176.117 0.194 0.000 1.080 191 I CA 0.187 61.537 61.300 0.084 0.000 1.404 191 I CB 0.675 38.522 38.000 -0.255 0.000 1.403 191 I HN 0.617 nan 8.210 nan 0.000 0.539 192 D N 5.973 126.453 120.400 0.133 0.000 2.375 192 D HA 0.452 5.090 4.640 -0.002 0.000 0.247 192 D C -0.565 175.846 176.300 0.185 0.000 1.061 192 D CA -0.475 53.651 54.000 0.211 0.000 0.834 192 D CB 2.205 43.102 40.800 0.162 0.000 1.247 192 D HN 0.607 nan 8.370 nan 0.000 0.489 193 A N 2.882 125.881 122.820 0.298 0.000 2.793 193 A HA 0.249 4.567 4.320 -0.002 0.000 0.301 193 A C 1.209 178.918 177.584 0.209 0.000 1.172 193 A CA -0.329 51.860 52.037 0.253 0.000 0.973 193 A CB 0.162 19.402 19.000 0.399 0.000 1.164 193 A HN 0.431 nan 8.150 nan 0.000 0.542 194 S N 0.086 115.892 115.700 0.176 0.000 2.428 194 S HA 0.016 4.485 4.470 -0.002 0.000 0.230 194 S C 0.900 175.452 174.600 -0.080 0.000 1.014 194 S CA 0.614 58.831 58.200 0.027 0.000 0.957 194 S CB -0.185 62.984 63.200 -0.050 0.000 0.784 194 S HN 0.783 nan 8.310 nan 0.000 0.499 195 H N 0.194 119.298 119.070 0.056 0.000 2.748 195 H HA 0.320 4.875 4.556 -0.002 0.000 0.315 195 H C 0.849 176.209 175.328 0.054 0.000 1.429 195 H CA -0.828 55.246 56.048 0.043 0.000 1.444 195 H CB 0.668 30.448 29.762 0.030 0.000 1.827 195 H HN 0.031 nan 8.280 nan 0.000 0.754 196 E N 0.734 121.049 120.200 0.191 0.000 2.077 196 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 196 E C 0.096 176.769 176.600 0.122 0.000 0.989 196 E CA 1.164 57.644 56.400 0.135 0.000 0.800 196 E CB 0.161 29.922 29.700 0.102 0.000 0.746 196 E HN 0.514 nan 8.360 nan 0.000 0.452 197 Q N 0.506 120.360 119.800 0.090 0.000 2.257 197 Q HA 0.447 4.786 4.340 -0.002 0.000 0.262 197 Q C 0.265 176.308 176.000 0.073 0.000 0.997 197 Q CA -0.619 55.223 55.803 0.066 0.000 0.873 197 Q CB 2.148 30.878 28.738 -0.013 0.000 1.312 197 Q HN 0.142 nan 8.270 nan 0.000 0.450 198 I N -1.182 119.418 120.570 0.050 0.000 2.696 198 I HA 0.302 4.470 4.170 -0.002 0.000 0.284 198 I C -0.089 176.052 176.117 0.039 0.000 1.129 198 I CA -0.111 61.194 61.300 0.008 0.000 1.410 198 I CB 0.526 38.448 38.000 -0.130 0.000 1.399 198 I HN 0.694 nan 8.210 nan 0.000 0.579 199 E N 2.874 123.101 120.200 0.046 0.000 2.449 199 E HA 0.453 4.801 4.350 -0.002 0.000 0.278 199 E C -1.182 175.486 176.600 0.114 0.000 0.992 199 E CA -1.051 55.391 56.400 0.069 0.000 0.807 199 E CB 1.450 31.161 29.700 0.019 0.000 1.350 199 E HN 0.722 nan 8.360 nan 0.000 0.462 200 T N -0.017 114.639 114.554 0.171 0.000 2.897 200 T HA 0.432 4.780 4.350 -0.002 0.000 0.294 200 T C -0.161 174.653 174.700 0.189 0.000 1.004 200 T CA -0.711 61.554 62.100 0.274 0.000 1.106 200 T CB 1.109 70.238 68.868 0.435 0.000 0.949 200 T HN 0.380 nan 8.240 nan 0.000 0.520 201 Q N 1.533 121.360 119.800 0.045 0.000 2.418 201 Q HA 0.423 4.762 4.340 -0.002 0.000 0.282 201 Q C -2.983 172.661 176.000 -0.592 0.000 1.044 201 Q CA -2.259 53.375 55.803 -0.282 0.000 0.813 201 Q CB 2.305 30.986 28.738 -0.095 0.000 1.428 201 Q HN 0.438 nan 8.270 nan 0.000 0.402 202 P HA 0.018 nan 4.420 nan 0.000 0.266 202 P C -0.357 176.855 177.300 -0.146 0.000 1.195 202 P CA -0.106 62.604 63.100 -0.651 0.000 0.768 202 P CB 0.160 31.569 31.700 -0.485 0.000 0.838 203 F N 3.386 123.290 119.950 -0.078 0.000 2.578 203 F HA 0.161 4.687 4.527 -0.002 0.000 0.376 203 F C 0.327 176.116 175.800 -0.018 0.000 1.085 203 F CA 0.394 58.390 58.000 -0.008 0.000 1.260 203 F CB 0.016 39.042 39.000 0.043 0.000 1.095 203 F HN 0.187 nan 8.300 nan 0.000 0.573 204 D N 8.340 128.223 120.400 -0.861 0.000 2.686 204 D HA 0.315 4.954 4.640 -0.002 0.000 0.249 204 D C -2.166 173.510 176.300 -1.039 0.000 1.260 204 D CA -2.266 51.282 54.000 -0.754 0.000 0.910 204 D CB 2.124 42.716 40.800 -0.347 0.000 1.323 204 D HN 0.229 nan 8.370 nan 0.000 0.561 205 P HA -0.012 nan 4.420 nan 0.000 0.234 205 P C 0.200 177.353 177.300 -0.244 0.000 1.167 205 P CA 0.658 63.442 63.100 -0.527 0.000 0.763 205 P CB 0.235 31.847 31.700 -0.146 0.000 0.835 206 N N -0.824 117.733 118.700 -0.238 0.000 2.336 206 N HA -0.007 4.732 4.740 -0.002 0.000 0.189 206 N C 0.534 175.969 175.510 -0.126 0.000 1.113 206 N CA -0.165 52.800 53.050 -0.141 0.000 0.858 206 N CB -0.055 38.365 38.487 -0.111 0.000 0.970 206 N HN -0.014 nan 8.380 nan 0.000 0.471 207 N N 1.658 120.263 118.700 -0.157 0.000 2.609 207 N HA 0.148 4.887 4.740 -0.002 0.000 0.234 207 N C -1.885 173.574 175.510 -0.086 0.000 1.001 207 N CA -2.072 50.913 53.050 -0.108 0.000 0.926 207 N CB 1.188 39.611 38.487 -0.107 0.000 1.130 207 N HN 0.003 nan 8.380 nan 0.000 0.510 208 P HA -0.128 nan 4.420 nan 0.000 0.219 208 P C 0.373 177.593 177.300 -0.134 0.000 1.146 208 P CA 1.187 64.223 63.100 -0.106 0.000 0.808 208 P CB 0.454 32.094 31.700 -0.101 0.000 0.779 209 K N -0.410 119.965 120.400 -0.042 0.000 2.505 209 K HA 0.089 4.408 4.320 -0.002 0.000 0.192 209 K C 1.649 178.403 176.600 0.257 0.000 1.025 209 K CA 0.152 56.483 56.287 0.073 0.000 1.086 209 K CB 0.076 32.656 32.500 0.134 0.000 0.840 209 K HN 0.139 nan 8.250 nan 0.000 0.514 210 R N -0.054 120.533 120.500 0.144 0.000 2.472 210 R HA 0.206 4.545 4.340 -0.002 0.000 0.279 210 R C -0.165 176.334 176.300 0.332 0.000 0.953 210 R CA -0.110 56.161 56.100 0.286 0.000 1.088 210 R CB 1.171 31.570 30.300 0.165 0.000 1.197 210 R HN -0.073 nan 8.270 nan 0.000 0.536 211 A N 0.904 123.740 122.820 0.027 0.000 2.394 211 A HA 0.425 4.744 4.320 -0.002 0.000 0.333 211 A C -1.492 175.861 177.584 -0.384 0.000 1.397 211 A CA -0.461 51.571 52.037 -0.008 0.000 0.884 211 A CB 0.029 19.026 19.000 -0.005 0.000 1.147 211 A HN 0.229 nan 8.150 nan 0.000 0.505 212 W N 2.233 123.551 121.300 0.030 0.000 2.736 212 W HA 0.662 5.321 4.660 -0.002 0.000 0.335 212 W C -0.201 176.300 176.519 -0.031 0.000 1.059 212 W CA -0.544 56.791 57.345 -0.017 0.000 1.226 212 W CB 1.680 31.106 29.460 -0.057 0.000 1.416 212 W HN 0.663 nan 8.180 nan 0.000 0.505 213 I N -0.456 120.202 120.570 0.146 0.000 3.042 213 I HA 0.780 4.948 4.170 -0.002 0.000 0.310 213 I C -0.966 175.194 176.117 0.071 0.000 1.117 213 I CA -1.468 59.876 61.300 0.073 0.000 1.003 213 I CB 1.365 39.375 38.000 0.015 0.000 1.228 213 I HN 0.031 nan 8.210 nan 0.000 0.443 214 V N 2.315 122.245 119.914 0.027 0.000 2.432 214 V HA 0.505 4.624 4.120 -0.002 0.000 0.275 214 V C 0.196 176.291 176.094 0.001 0.000 1.043 214 V CA -0.081 62.215 62.300 -0.007 0.000 0.925 214 V CB 0.839 32.605 31.823 -0.095 0.000 0.985 214 V HN 0.784 nan 8.190 nan 0.000 0.466 215 S N 4.171 119.885 115.700 0.023 0.000 2.539 215 S HA 0.620 5.089 4.470 -0.002 0.000 0.235 215 S C 0.487 175.105 174.600 0.030 0.000 1.326 215 S CA 0.420 58.635 58.200 0.024 0.000 1.183 215 S CB 0.176 63.398 63.200 0.036 0.000 1.073 215 S HN 1.669 nan 8.310 nan 0.000 0.480 216 G N 4.946 113.754 108.800 0.014 0.000 2.591 216 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.298 216 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.298 216 G C 0.251 175.169 174.900 0.030 0.000 1.195 216 G CA 0.509 45.620 45.100 0.018 0.000 0.989 216 G HN 1.196 nan 8.290 nan 0.000 0.551 217 N N 1.775 120.502 118.700 0.046 0.000 2.378 217 N HA 0.328 5.067 4.740 -0.002 0.000 0.243 217 N C 0.475 176.063 175.510 0.129 0.000 1.137 217 N CA 1.133 54.227 53.050 0.073 0.000 0.862 217 N CB -0.052 38.462 38.487 0.045 0.000 1.116 217 N HN 1.215 nan 8.380 nan 0.000 0.499 218 T N -2.372 112.261 114.554 0.131 0.000 2.916 218 T HA 0.573 4.922 4.350 -0.002 0.000 0.292 218 T C -0.591 174.203 174.700 0.158 0.000 1.055 218 T CA -0.948 61.267 62.100 0.192 0.000 1.009 218 T CB 1.512 70.468 68.868 0.146 0.000 1.118 218 T HN -0.055 nan 8.240 nan 0.000 0.497 219 I N 2.219 122.888 120.570 0.165 0.000 2.330 219 I HA 0.591 4.760 4.170 -0.002 0.000 0.286 219 I C 0.445 176.744 176.117 0.304 0.000 1.025 219 I CA -0.832 60.532 61.300 0.107 0.000 1.197 219 I CB 0.196 38.111 38.000 -0.143 0.000 1.358 219 I HN 1.003 nan 8.210 nan 0.000 0.467 220 A N 6.126 129.123 122.820 0.296 0.000 2.340 220 A HA 0.523 4.841 4.320 -0.002 0.000 0.331 220 A C -0.088 177.511 177.584 0.026 0.000 1.140 220 A CA -0.650 51.526 52.037 0.231 0.000 0.801 220 A CB 1.318 20.371 19.000 0.089 0.000 1.234 220 A HN 0.697 nan 8.150 nan 0.000 0.469 221 Q N 1.108 120.686 119.800 -0.369 0.000 2.297 221 Q HA 0.152 4.491 4.340 -0.002 0.000 0.267 221 Q C 0.749 176.498 176.000 -0.418 0.000 1.006 221 Q CA -0.365 54.898 55.803 -0.901 0.000 0.896 221 Q CB 0.578 28.768 28.738 -0.912 0.000 1.186 221 Q HN 0.784 nan 8.270 nan 0.000 0.392 222 L N 4.091 125.089 121.223 -0.375 0.000 2.043 222 L HA -0.246 4.092 4.340 -0.002 0.000 0.212 222 L C 1.935 178.714 176.870 -0.150 0.000 1.075 222 L CA 2.768 57.496 54.840 -0.187 0.000 0.752 222 L CB -0.549 41.431 42.059 -0.132 0.000 0.891 222 L HN 0.822 nan 8.230 nan 0.000 0.432 223 S N -2.730 112.861 115.700 -0.182 0.000 2.528 223 S HA 0.058 4.527 4.470 -0.002 0.000 0.219 223 S C 0.547 175.078 174.600 -0.115 0.000 0.985 223 S CA 0.179 58.303 58.200 -0.126 0.000 0.914 223 S CB -0.117 63.011 63.200 -0.120 0.000 0.776 223 S HN 0.536 nan 8.310 nan 0.000 0.526 224 D N 0.238 120.552 120.400 -0.144 0.000 2.323 224 D HA 0.382 5.021 4.640 -0.002 0.000 0.242 224 D C 0.250 176.496 176.300 -0.090 0.000 1.347 224 D CA -0.306 53.633 54.000 -0.102 0.000 0.988 224 D CB 1.268 42.012 40.800 -0.093 0.000 1.314 224 D HN -0.096 nan 8.370 nan 0.000 0.564 225 R N 0.979 121.446 120.500 -0.056 0.000 2.280 225 R HA 0.051 4.389 4.340 -0.002 0.000 0.207 225 R C 0.809 177.112 176.300 0.005 0.000 1.043 225 R CA 0.797 56.880 56.100 -0.028 0.000 1.006 225 R CB 0.312 30.602 30.300 -0.016 0.000 0.885 225 R HN 0.307 nan 8.270 nan 0.000 0.467 226 D N -0.384 120.016 120.400 -0.001 0.000 2.355 226 D HA -0.010 4.629 4.640 -0.002 0.000 0.218 226 D C -0.011 176.312 176.300 0.039 0.000 1.004 226 D CA 0.481 54.492 54.000 0.019 0.000 0.880 226 D CB 0.321 41.126 40.800 0.008 0.000 0.911 226 D HN 0.069 nan 8.370 nan 0.000 0.528 227 I N 2.282 122.876 120.570 0.041 0.000 2.315 227 I HA 0.163 4.331 4.170 -0.002 0.000 0.291 227 I C 0.533 176.792 176.117 0.238 0.000 1.006 227 I CA -0.867 60.498 61.300 0.108 0.000 1.265 227 I CB 0.936 38.978 38.000 0.069 0.000 1.387 227 I HN -0.272 nan 8.210 nan 0.000 0.475 228 V N 5.237 125.330 119.914 0.299 0.000 3.102 228 V HA 0.603 4.722 4.120 -0.002 0.000 0.312 228 V C -0.238 176.023 176.094 0.278 0.000 1.135 228 V CA -1.136 61.370 62.300 0.343 0.000 1.022 228 V CB 2.244 34.191 31.823 0.207 0.000 1.056 228 V HN 0.468 nan 8.190 nan 0.000 0.436 229 L N 2.112 123.420 121.223 0.142 0.000 2.439 229 L HA 0.506 4.845 4.340 -0.002 0.000 0.269 229 L C -0.201 176.775 176.870 0.177 0.000 1.179 229 L CA 0.428 55.247 54.840 -0.035 0.000 0.828 229 L CB 0.568 42.444 42.059 -0.304 0.000 1.106 229 L HN 0.911 nan 8.230 nan 0.000 0.467 230 D N 2.850 123.330 120.400 0.134 0.000 2.891 230 D HA 0.252 4.891 4.640 -0.002 0.000 0.224 230 D C -0.744 175.606 176.300 0.082 0.000 1.321 230 D CA -0.461 53.606 54.000 0.112 0.000 0.929 230 D CB 1.521 42.369 40.800 0.081 0.000 1.551 230 D HN 0.265 nan 8.370 nan 0.000 0.574 231 I N 4.366 124.985 120.570 0.081 0.000 2.505 231 I HA 0.140 4.308 4.170 -0.002 0.000 0.287 231 I C 1.035 177.144 176.117 -0.014 0.000 1.104 231 I CA -0.281 61.051 61.300 0.054 0.000 1.387 231 I CB 0.506 38.530 38.000 0.040 0.000 1.404 231 I HN 0.304 nan 8.210 nan 0.000 0.528 232 I N 8.847 129.416 120.570 -0.000 0.000 2.742 232 I HA -0.098 4.070 4.170 -0.002 0.000 0.287 232 I C 0.963 177.040 176.117 -0.066 0.000 1.186 232 I CA 0.372 61.644 61.300 -0.048 0.000 1.417 232 I CB -0.033 37.978 38.000 0.020 0.000 1.377 232 I HN 0.669 nan 8.210 nan 0.000 0.556 233 K N 3.413 123.732 120.400 -0.135 0.000 3.209 233 K HA -0.221 4.098 4.320 -0.002 0.000 0.289 233 K C 0.536 177.089 176.600 -0.079 0.000 1.191 233 K CA 0.918 57.139 56.287 -0.109 0.000 0.851 233 K CB -1.786 30.676 32.500 -0.064 0.000 1.242 233 K HN 0.851 nan 8.250 nan 0.000 0.480 234 S N -0.044 115.609 115.700 -0.078 0.000 3.533 234 S HA -0.202 4.266 4.470 -0.002 0.000 0.347 234 S C 0.095 174.671 174.600 -0.040 0.000 1.101 234 S CA 1.259 59.424 58.200 -0.058 0.000 1.009 234 S CB -0.823 62.339 63.200 -0.063 0.000 0.916 234 S HN 0.586 nan 8.310 nan 0.000 0.496 235 D N 1.871 122.256 120.400 -0.025 0.000 2.451 235 D HA 0.088 4.726 4.640 -0.002 0.000 0.254 235 D C 1.050 177.342 176.300 -0.014 0.000 1.204 235 D CA 0.289 54.282 54.000 -0.011 0.000 0.896 235 D CB 0.559 41.365 40.800 0.010 0.000 1.136 235 D HN 0.686 nan 8.370 nan 0.000 0.499 236 K N 2.478 122.865 120.400 -0.022 0.000 2.393 236 K HA 0.089 4.407 4.320 -0.002 0.000 0.193 236 K C 0.196 176.774 176.600 -0.036 0.000 1.026 236 K CA -0.062 56.206 56.287 -0.031 0.000 1.064 236 K CB 0.398 32.875 32.500 -0.038 0.000 0.833 236 K HN 0.170 nan 8.250 nan 0.000 0.521 237 E N 1.527 121.711 120.200 -0.027 0.000 2.319 237 E HA 0.259 4.608 4.350 -0.002 0.000 0.268 237 E C -0.354 176.223 176.600 -0.038 0.000 1.050 237 E CA -0.276 56.101 56.400 -0.039 0.000 0.878 237 E CB 1.323 31.012 29.700 -0.018 0.000 1.066 237 E HN 0.341 nan 8.360 nan 0.000 0.406 238 A N 0.344 123.108 122.820 -0.095 0.000 2.483 238 A HA 0.427 4.746 4.320 -0.002 0.000 0.238 238 A C 1.188 178.835 177.584 0.105 0.000 1.070 238 A CA 0.775 52.747 52.037 -0.108 0.000 0.770 238 A CB -0.226 18.462 19.000 -0.521 0.000 1.008 238 A HN 0.768 nan 8.150 nan 0.000 0.497 239 G N -0.130 108.842 108.800 0.287 0.000 2.175 239 G HA2 0.165 4.124 3.960 -0.002 0.000 0.244 239 G HA3 0.165 4.124 3.960 -0.002 0.000 0.244 239 G C 0.610 175.477 174.900 -0.056 0.000 0.982 239 G CA 0.426 45.647 45.100 0.201 0.000 0.641 239 G HN 2.203 nan 8.290 nan 0.000 0.527 240 A N 0.997 123.806 122.820 -0.020 0.000 2.483 240 A HA 0.560 4.879 4.320 -0.002 0.000 0.238 240 A C 0.582 178.073 177.584 -0.155 0.000 1.070 240 A CA 0.049 52.059 52.037 -0.046 0.000 0.770 240 A CB 0.115 19.127 19.000 0.019 0.000 1.008 240 A HN 0.474 nan 8.150 nan 0.000 0.497 241 H N 0.235 119.340 119.070 0.058 0.000 2.495 241 H HA 0.528 5.083 4.556 -0.002 0.000 0.350 241 H C -0.579 174.771 175.328 0.036 0.000 1.202 241 H CA 0.142 56.217 56.048 0.045 0.000 1.322 241 H CB 1.234 31.017 29.762 0.035 0.000 1.544 241 H HN 0.520 nan 8.280 nan 0.000 0.565 242 I N 1.246 121.906 120.570 0.150 0.000 2.646 242 I HA 0.204 4.373 4.170 -0.002 0.000 0.299 242 I C 0.197 176.352 176.117 0.062 0.000 1.036 242 I CA -0.552 60.791 61.300 0.071 0.000 1.074 242 I CB 1.593 39.596 38.000 0.005 0.000 1.258 242 I HN 0.618 nan 8.210 nan 0.000 0.430 243 C N 2.510 121.848 119.300 0.064 0.000 2.973 243 C HA 0.973 5.432 4.460 -0.002 0.000 0.329 243 C C 0.014 175.069 174.990 0.107 0.000 1.327 243 C CA -0.845 58.238 59.018 0.108 0.000 1.632 243 C CB 1.165 29.022 27.740 0.195 0.000 2.098 243 C HN 0.873 nan 8.230 nan 0.000 0.469 244 A N 0.854 123.783 122.820 0.181 0.000 2.290 244 A HA 0.746 5.065 4.320 -0.002 0.000 0.310 244 A C -0.870 176.942 177.584 0.379 0.000 1.202 244 A CA -0.291 51.903 52.037 0.262 0.000 0.837 244 A CB 0.501 19.717 19.000 0.360 0.000 1.139 244 A HN 0.999 nan 8.150 nan 0.000 0.509 245 W N 3.461 124.818 121.300 0.095 0.000 3.118 245 W HA 0.333 4.992 4.660 -0.001 0.000 0.328 245 W C -0.695 175.847 176.519 0.038 0.000 1.239 245 W CA -0.699 56.682 57.345 0.060 0.000 1.176 245 W CB 1.626 31.104 29.460 0.030 0.000 1.433 245 W HN 0.798 nan 8.180 nan 0.000 0.562 246 K N 3.417 123.754 120.400 -0.104 0.000 2.401 246 K HA 0.016 4.335 4.320 -0.002 0.000 0.278 246 K C -0.238 176.425 176.600 0.104 0.000 1.018 246 K CA 0.035 56.319 56.287 -0.005 0.000 0.981 246 K CB 1.277 33.722 32.500 -0.092 0.000 0.933 246 K HN 0.589 nan 8.250 nan 0.000 0.477 247 Q N 2.310 122.146 119.800 0.059 0.000 2.286 247 Q HA -0.130 4.209 4.340 -0.002 0.000 0.290 247 Q C -0.305 175.730 176.000 0.059 0.000 1.049 247 Q CA 0.455 56.265 55.803 0.013 0.000 0.923 247 Q CB 0.238 29.002 28.738 0.043 0.000 1.183 247 Q HN 0.957 nan 8.270 nan 0.000 0.383 248 H N 1.928 121.089 119.070 0.152 0.000 3.230 248 H HA 0.329 4.884 4.556 -0.002 0.000 0.259 248 H C 0.770 176.141 175.328 0.071 0.000 1.195 248 H CA -0.037 56.081 56.048 0.117 0.000 1.112 248 H CB 0.444 30.299 29.762 0.155 0.000 1.638 248 H HN 0.847 nan 8.280 nan 0.000 0.624 249 G N 0.077 109.028 108.800 0.251 0.000 2.179 249 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.260 249 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.260 249 G C 0.809 175.817 174.900 0.180 0.000 0.977 249 G CA 0.150 45.352 45.100 0.171 0.000 0.641 249 G HN 0.942 nan 8.290 nan 0.000 0.533 250 G N 0.447 109.462 108.800 0.358 0.000 2.483 250 G HA2 0.528 4.486 3.960 -0.002 0.000 0.248 250 G HA3 0.528 4.486 3.960 -0.002 0.000 0.248 250 G C -0.278 174.664 174.900 0.069 0.000 1.248 250 G CA -0.160 45.056 45.100 0.192 0.000 0.838 250 G HN 0.149 nan 8.290 nan 0.000 0.566 251 P HA -0.124 nan 4.420 nan 0.000 0.225 251 P C 1.231 178.438 177.300 -0.155 0.000 1.148 251 P CA 0.753 63.805 63.100 -0.081 0.000 0.779 251 P CB 0.130 31.785 31.700 -0.075 0.000 0.780 252 N N 0.208 118.850 118.700 -0.098 0.000 2.550 252 N HA -0.142 4.596 4.740 -0.002 0.000 0.186 252 N C 1.210 176.621 175.510 -0.165 0.000 1.110 252 N CA 0.797 53.769 53.050 -0.130 0.000 0.912 252 N CB -0.668 37.783 38.487 -0.059 0.000 0.968 252 N HN 0.321 nan 8.380 nan 0.000 0.448 253 Q N -0.493 119.216 119.800 -0.152 0.000 2.217 253 Q HA 0.234 4.573 4.340 -0.002 0.000 0.217 253 Q C -0.384 175.531 176.000 -0.142 0.000 0.844 253 Q CA -0.040 55.722 55.803 -0.067 0.000 0.957 253 Q CB 0.828 29.534 28.738 -0.053 0.000 1.127 253 Q HN 0.288 nan 8.270 nan 0.000 0.503 254 K N 0.710 120.869 120.400 -0.402 0.000 2.159 254 K HA 0.494 4.813 4.320 -0.002 0.000 0.266 254 K C -1.097 175.125 176.600 -0.631 0.000 0.975 254 K CA -0.212 55.894 56.287 -0.303 0.000 0.865 254 K CB 1.183 33.584 32.500 -0.166 0.000 1.087 254 K HN -0.150 nan 8.250 nan 0.000 0.446 255 F N 1.998 121.951 119.950 0.006 0.000 2.578 255 F HA 0.458 4.984 4.527 -0.002 0.000 0.311 255 F C -0.173 175.634 175.800 0.013 0.000 1.094 255 F CA -0.934 57.072 58.000 0.011 0.000 0.923 255 F CB 1.316 40.319 39.000 0.004 0.000 1.230 255 F HN 0.202 nan 8.300 nan 0.000 0.450 256 I N 4.207 124.896 120.570 0.200 0.000 2.359 256 I HA 0.306 4.475 4.170 -0.002 0.000 0.294 256 I C -0.666 175.545 176.117 0.157 0.000 0.987 256 I CA -0.643 60.733 61.300 0.128 0.000 1.225 256 I CB 1.037 39.092 38.000 0.092 0.000 1.366 256 I HN 0.290 nan 8.210 nan 0.000 0.466 257 I N 6.169 126.790 120.570 0.085 0.000 2.312 257 I HA 0.234 4.402 4.170 -0.002 0.000 0.291 257 I C 0.204 176.396 176.117 0.124 0.000 1.031 257 I CA -0.072 61.261 61.300 0.055 0.000 1.293 257 I CB 0.756 38.644 38.000 -0.187 0.000 1.403 257 I HN 0.657 nan 8.210 nan 0.000 0.484 258 E N 5.342 125.707 120.200 0.276 0.000 2.155 258 E HA 0.316 4.665 4.350 -0.002 0.000 0.264 258 E C -0.352 176.501 176.600 0.423 0.000 0.886 258 E CA -0.496 56.081 56.400 0.296 0.000 0.752 258 E CB 1.228 31.089 29.700 0.268 0.000 1.133 258 E HN 0.674 nan 8.360 nan 0.000 0.414 259 S N 3.114 118.997 115.700 0.305 0.000 2.563 259 S HA -0.049 4.420 4.470 -0.002 0.000 0.284 259 S C 0.586 175.398 174.600 0.353 0.000 1.331 259 S CA -0.520 57.866 58.200 0.310 0.000 1.047 259 S CB 1.065 64.384 63.200 0.199 0.000 0.859 259 S HN 0.729 nan 8.310 nan 0.000 0.514 260 E N 0.000 120.384 120.200 0.307 0.000 2.725 260 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 260 E CA 0.000 56.561 56.400 0.268 0.000 0.976 260 E CB 0.000 29.800 29.700 0.167 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440