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 3crk_1_C DATA FIRST_RESID 128 DATA SEQUENCE SYPPHMQVLL PALSPTMTMG TVQRWEKKVG EKLSEGDLLA EIETDXATIG DATA SEQUENCE FEVQEEGYLA KILVPEGTRD VPLGTPLCII VEKEADI 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 128 S HA 0.000 nan 4.470 nan 0.000 0.327 128 S C 0.000 174.673 174.600 0.121 0.000 1.055 128 S CA 0.000 58.249 58.200 0.082 0.000 1.107 128 S CB 0.000 63.234 63.200 0.057 0.000 0.593 129 Y N 4.455 124.761 120.300 0.010 0.000 2.335 129 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 129 Y C -2.077 173.840 175.900 0.027 0.000 1.094 129 Y CA -1.264 56.842 58.100 0.010 0.000 1.253 129 Y CB 0.609 39.076 38.460 0.011 0.000 1.203 129 Y HN 0.486 nan 8.280 nan 0.000 0.508 130 P HA 0.060 nan 4.420 nan 0.000 0.263 130 P C -2.640 174.546 177.300 -0.191 0.000 1.195 130 P CA -0.900 62.031 63.100 -0.282 0.000 0.762 130 P CB -0.035 31.459 31.700 -0.344 0.000 0.799 131 P HA -0.058 nan 4.420 nan 0.000 0.259 131 P C -0.407 176.952 177.300 0.098 0.000 1.211 131 P CA 0.670 63.815 63.100 0.075 0.000 0.810 131 P CB -0.058 31.668 31.700 0.044 0.000 0.815 132 H N 3.370 122.460 119.070 0.033 0.000 2.573 132 H HA 0.696 5.252 4.556 -0.000 0.000 0.351 132 H C -1.273 174.101 175.328 0.077 0.000 1.163 132 H CA -1.377 54.700 56.048 0.047 0.000 1.205 132 H CB 1.637 31.441 29.762 0.071 0.000 1.605 132 H HN 0.184 nan 8.280 nan 0.000 0.525 133 M N 2.171 121.716 119.600 -0.091 0.000 2.456 133 M HA 0.286 4.766 4.480 0.000 0.000 0.324 133 M C -1.030 175.267 176.300 -0.005 0.000 1.124 133 M CA -0.367 54.853 55.300 -0.132 0.000 0.959 133 M CB 2.107 34.689 32.600 -0.031 0.000 1.692 133 M HN 0.785 nan 8.290 nan 0.000 0.444 134 Q N 2.704 122.500 119.800 -0.006 0.000 2.333 134 Q HA 0.670 5.010 4.340 0.000 0.000 0.267 134 Q C -1.681 174.383 176.000 0.107 0.000 1.012 134 Q CA -0.813 55.053 55.803 0.106 0.000 0.824 134 Q CB 1.822 30.646 28.738 0.143 0.000 1.290 134 Q HN 0.682 nan 8.270 nan 0.000 0.449 135 V N 5.773 125.775 119.914 0.147 0.000 2.432 135 V HA 0.276 4.396 4.120 0.000 0.000 0.271 135 V C -0.254 175.918 176.094 0.130 0.000 1.046 135 V CA -0.227 62.182 62.300 0.182 0.000 0.945 135 V CB 0.602 32.588 31.823 0.273 0.000 0.992 135 V HN 0.658 nan 8.190 nan 0.000 0.471 136 L N 5.524 126.811 121.223 0.106 0.000 2.329 136 L HA 0.572 4.912 4.340 0.000 0.000 0.279 136 L C -0.218 176.635 176.870 -0.029 0.000 1.014 136 L CA -0.726 54.141 54.840 0.044 0.000 0.814 136 L CB 1.816 43.905 42.059 0.050 0.000 1.257 136 L HN 0.474 nan 8.230 nan 0.000 0.424 137 L N 5.628 126.793 121.223 -0.096 0.000 2.456 137 L HA 0.295 4.635 4.340 0.000 0.000 0.277 137 L C -2.132 174.681 176.870 -0.095 0.000 1.124 137 L CA -0.975 53.748 54.840 -0.195 0.000 0.880 137 L CB 0.535 42.491 42.059 -0.173 0.000 1.192 137 L HN 0.392 nan 8.230 nan 0.000 0.463 138 P HA 0.303 nan 4.420 nan 0.000 0.286 138 P C -1.465 175.837 177.300 0.004 0.000 1.292 138 P CA -0.833 62.276 63.100 0.015 0.000 0.842 138 P CB 1.075 32.838 31.700 0.105 0.000 1.207 139 A N 1.064 123.895 122.820 0.018 0.000 2.395 139 A HA 0.258 4.578 4.320 0.000 0.000 0.286 139 A C 0.935 178.537 177.584 0.029 0.000 1.193 139 A CA -0.184 51.861 52.037 0.013 0.000 0.852 139 A CB -1.158 17.849 19.000 0.011 0.000 1.118 139 A HN 0.516 nan 8.150 nan 0.000 0.524 140 L N 2.152 123.390 121.223 0.024 0.000 2.585 140 L HA 0.165 4.505 4.340 0.000 0.000 0.226 140 L C 1.097 177.979 176.870 0.020 0.000 1.113 140 L CA 0.412 55.275 54.840 0.038 0.000 0.876 140 L CB 0.210 42.297 42.059 0.045 0.000 1.072 140 L HN 0.630 nan 8.230 nan 0.000 0.468 141 S N -0.821 114.885 115.700 0.011 0.000 2.548 141 S HA 0.438 4.908 4.470 0.000 0.000 0.286 141 S C -1.904 172.700 174.600 0.006 0.000 1.098 141 S CA -1.381 56.823 58.200 0.006 0.000 0.930 141 S CB 1.620 64.820 63.200 0.001 0.000 1.070 141 S HN -0.182 nan 8.310 nan 0.000 0.480 142 P HA -0.043 nan 4.420 nan 0.000 0.219 142 P C 0.718 178.020 177.300 0.002 0.000 1.146 142 P CA 1.266 64.368 63.100 0.005 0.000 0.808 142 P CB -0.409 31.293 31.700 0.004 0.000 0.779 143 T N -4.081 110.473 114.554 0.001 0.000 3.268 143 T HA 0.472 4.822 4.350 0.000 0.000 0.258 143 T C 0.158 174.856 174.700 -0.003 0.000 0.966 143 T CA -0.514 61.585 62.100 -0.001 0.000 0.952 143 T CB -0.760 68.107 68.868 -0.002 0.000 1.132 143 T HN -0.031 nan 8.240 nan 0.000 0.536 144 M N 2.395 121.993 119.600 -0.004 0.000 2.205 144 M HA 0.410 4.890 4.480 0.000 0.000 0.344 144 M C 0.687 176.982 176.300 -0.009 0.000 1.085 144 M CA -0.312 54.983 55.300 -0.008 0.000 1.001 144 M CB 1.694 34.288 32.600 -0.010 0.000 1.626 144 M HN 0.348 nan 8.290 nan 0.000 0.442 145 T N 1.252 115.799 114.554 -0.011 0.000 3.058 145 T HA 0.287 4.637 4.350 0.000 0.000 0.247 145 T C 0.599 175.289 174.700 -0.017 0.000 0.987 145 T CA -0.237 61.856 62.100 -0.011 0.000 1.062 145 T CB 0.026 68.889 68.868 -0.008 0.000 1.048 145 T HN 0.737 nan 8.240 nan 0.000 0.468 146 M N 1.071 120.659 119.600 -0.019 0.000 2.478 146 M HA 0.816 5.296 4.480 0.000 0.000 0.327 146 M C -0.242 176.037 176.300 -0.036 0.000 1.187 146 M CA -0.854 54.431 55.300 -0.025 0.000 1.022 146 M CB 1.956 34.544 32.600 -0.019 0.000 1.629 146 M HN 0.136 nan 8.290 nan 0.000 0.461 147 G N 0.559 109.331 108.800 -0.047 0.000 2.574 147 G HA2 0.732 4.692 3.960 0.000 0.000 0.299 147 G HA3 0.732 4.692 3.960 0.000 0.000 0.299 147 G C -1.612 173.247 174.900 -0.068 0.000 1.298 147 G CA -0.677 44.382 45.100 -0.068 0.000 0.952 147 G HN 0.741 nan 8.290 nan 0.000 0.477 148 T N 0.513 115.016 114.554 -0.084 0.000 2.881 148 T HA 0.381 4.731 4.350 0.000 0.000 0.291 148 T C -0.350 174.275 174.700 -0.125 0.000 0.990 148 T CA -0.328 61.724 62.100 -0.080 0.000 0.976 148 T CB 1.690 70.524 68.868 -0.057 0.000 0.970 148 T HN 0.386 nan 8.240 nan 0.000 0.438 149 V N 4.477 124.307 119.914 -0.140 0.000 2.372 149 V HA 0.154 4.274 4.120 0.000 0.000 0.261 149 V C 1.575 177.565 176.094 -0.173 0.000 1.055 149 V CA -0.025 62.133 62.300 -0.237 0.000 0.930 149 V CB 0.872 32.529 31.823 -0.278 0.000 1.031 149 V HN 0.928 nan 8.190 nan 0.000 0.479 150 Q N 5.360 125.056 119.800 -0.173 0.000 1.994 150 Q HA 0.024 4.364 4.340 0.000 0.000 0.198 150 Q C 0.531 176.477 176.000 -0.089 0.000 0.976 150 Q CA 1.123 56.864 55.803 -0.103 0.000 0.828 150 Q CB 0.369 29.058 28.738 -0.083 0.000 0.894 150 Q HN 0.828 nan 8.270 nan 0.000 0.432 151 R N -1.485 118.933 120.500 -0.136 0.000 2.536 151 R HA 0.260 4.600 4.340 0.000 0.000 0.269 151 R C -1.996 174.244 176.300 -0.100 0.000 1.113 151 R CA -0.706 55.359 56.100 -0.058 0.000 0.948 151 R CB -0.042 30.257 30.300 -0.002 0.000 1.237 151 R HN -0.006 nan 8.270 nan 0.000 0.441 152 W N 1.856 123.169 121.300 0.021 0.000 2.238 152 W HA 0.192 4.852 4.660 0.000 0.000 0.321 152 W C 1.072 177.609 176.519 0.031 0.000 1.293 152 W CA 0.021 57.384 57.345 0.030 0.000 1.204 152 W CB 1.346 30.822 29.460 0.027 0.000 1.167 152 W HN 0.758 nan 8.180 nan 0.000 0.553 153 E N 1.067 121.449 120.200 0.304 0.000 2.489 153 E HA 0.069 4.419 4.350 0.000 0.000 0.204 153 E C -0.215 176.494 176.600 0.181 0.000 1.006 153 E CA 0.471 56.981 56.400 0.183 0.000 0.936 153 E CB 0.341 30.108 29.700 0.113 0.000 1.002 153 E HN 0.007 nan 8.360 nan 0.000 0.488 154 K N 1.230 121.782 120.400 0.253 0.000 2.450 154 K HA 0.340 4.660 4.320 0.000 0.000 0.257 154 K C -0.596 176.065 176.600 0.102 0.000 0.953 154 K CA -0.420 55.963 56.287 0.160 0.000 0.844 154 K CB 1.840 34.436 32.500 0.159 0.000 1.103 154 K HN -0.074 nan 8.250 nan 0.000 0.429 155 K N 0.582 121.015 120.400 0.055 0.000 2.138 155 K HA 0.188 4.508 4.320 0.000 0.000 0.251 155 K C 0.135 176.722 176.600 -0.023 0.000 1.015 155 K CA -0.651 55.639 56.287 0.004 0.000 0.917 155 K CB 1.159 33.670 32.500 0.017 0.000 1.021 155 K HN 0.248 nan 8.250 nan 0.000 0.485 156 V N 1.828 121.707 119.914 -0.058 0.000 2.450 156 V HA 0.239 4.359 4.120 0.000 0.000 0.281 156 V C 0.879 176.969 176.094 -0.006 0.000 1.019 156 V CA 1.885 64.153 62.300 -0.054 0.000 1.062 156 V CB -0.403 31.371 31.823 -0.083 0.000 0.979 156 V HN 1.048 nan 8.190 nan 0.000 0.477 157 G N 4.250 113.068 108.800 0.030 0.000 2.255 157 G HA2 -0.162 3.798 3.960 0.000 0.000 0.196 157 G HA3 -0.162 3.798 3.960 0.000 0.000 0.196 157 G C 0.080 175.070 174.900 0.150 0.000 0.998 157 G CA 0.097 45.238 45.100 0.068 0.000 0.656 157 G HN 0.720 nan 8.290 nan 0.000 0.490 158 E N 1.733 122.000 120.200 0.111 0.000 2.354 158 E HA 0.384 4.734 4.350 0.000 0.000 0.269 158 E C 0.621 177.259 176.600 0.063 0.000 1.036 158 E CA -0.227 56.231 56.400 0.096 0.000 0.876 158 E CB 0.690 30.418 29.700 0.047 0.000 1.009 158 E HN 0.591 nan 8.360 nan 0.000 0.416 159 K N 2.237 122.593 120.400 -0.073 0.000 2.202 159 K HA 0.372 4.692 4.320 0.000 0.000 0.264 159 K C -0.736 175.709 176.600 -0.258 0.000 1.010 159 K CA -0.513 55.477 56.287 -0.495 0.000 0.940 159 K CB 0.358 32.434 32.500 -0.707 0.000 0.983 159 K HN 0.223 nan 8.250 nan 0.000 0.475 160 L N -1.085 119.972 121.223 -0.276 0.000 2.436 160 L HA 0.461 4.801 4.340 0.000 0.000 0.268 160 L C -0.819 175.974 176.870 -0.129 0.000 0.974 160 L CA -0.813 53.946 54.840 -0.135 0.000 0.826 160 L CB 1.963 43.987 42.059 -0.058 0.000 1.291 160 L HN 0.577 nan 8.230 nan 0.000 0.406 161 S N 0.138 115.784 115.700 -0.091 0.000 2.654 161 S HA 0.336 4.806 4.470 0.000 0.000 0.283 161 S C -0.104 174.459 174.600 -0.061 0.000 1.180 161 S CA -0.677 57.477 58.200 -0.075 0.000 1.021 161 S CB 1.454 64.616 63.200 -0.063 0.000 1.018 161 S HN 0.732 nan 8.310 nan 0.000 0.532 162 E N 0.697 120.864 120.200 -0.055 0.000 1.939 162 E HA 0.258 4.608 4.350 0.000 0.000 0.259 162 E C 0.757 177.322 176.600 -0.060 0.000 1.259 162 E CA 0.153 56.519 56.400 -0.056 0.000 0.971 162 E CB -0.770 28.902 29.700 -0.046 0.000 1.055 162 E HN 0.978 nan 8.360 nan 0.000 0.420 163 G N 4.119 112.876 108.800 -0.072 0.000 2.902 163 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 163 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 163 G C -0.185 174.676 174.900 -0.066 0.000 0.976 163 G CA -0.506 44.552 45.100 -0.071 0.000 0.794 163 G HN 0.502 nan 8.290 nan 0.000 0.557 164 D N 0.671 121.036 120.400 -0.058 0.000 2.399 164 D HA 0.369 5.009 4.640 0.000 0.000 0.241 164 D C 0.523 176.801 176.300 -0.037 0.000 1.133 164 D CA -0.185 53.793 54.000 -0.038 0.000 0.890 164 D CB 1.550 42.335 40.800 -0.025 0.000 1.201 164 D HN 0.229 nan 8.370 nan 0.000 0.432 165 L N 3.245 124.461 121.223 -0.012 0.000 2.433 165 L HA 0.042 4.382 4.340 0.000 0.000 0.275 165 L C 0.553 177.460 176.870 0.060 0.000 1.128 165 L CA 0.037 54.881 54.840 0.006 0.000 0.875 165 L CB 0.492 42.559 42.059 0.012 0.000 1.171 165 L HN 0.365 nan 8.230 nan 0.000 0.463 166 L N 5.558 126.839 121.223 0.097 0.000 2.130 166 L HA 0.585 4.925 4.340 0.000 0.000 0.200 166 L C 0.655 177.658 176.870 0.221 0.000 1.075 166 L CA 1.439 56.416 54.840 0.228 0.000 0.768 166 L CB -0.222 42.049 42.059 0.352 0.000 0.933 166 L HN 0.787 nan 8.230 nan 0.000 0.451 167 A N -1.430 121.438 122.820 0.081 0.000 2.586 167 A HA 0.609 4.929 4.320 0.000 0.000 0.290 167 A C -1.287 176.233 177.584 -0.106 0.000 1.086 167 A CA -0.631 51.319 52.037 -0.145 0.000 0.665 167 A CB 0.542 19.094 19.000 -0.747 0.000 1.279 167 A HN 0.032 nan 8.150 nan 0.000 0.423 168 E N 0.642 120.747 120.200 -0.158 0.000 2.089 168 E HA 0.538 4.888 4.350 0.000 0.000 0.284 168 E C -0.990 175.508 176.600 -0.170 0.000 1.023 168 E CA 0.234 56.569 56.400 -0.109 0.000 0.819 168 E CB 0.810 30.465 29.700 -0.075 0.000 1.076 168 E HN 0.419 nan 8.360 nan 0.000 0.396 169 I N 2.973 123.466 120.570 -0.129 0.000 2.307 169 I HA 0.195 4.365 4.170 0.000 0.000 0.289 169 I C 0.415 176.478 176.117 -0.090 0.000 1.021 169 I CA -0.434 60.773 61.300 -0.155 0.000 1.224 169 I CB 0.991 38.874 38.000 -0.195 0.000 1.376 169 I HN 0.424 nan 8.210 nan 0.000 0.470 170 E N 4.631 124.779 120.200 -0.087 0.000 2.248 170 E HA 0.513 4.863 4.350 0.000 0.000 0.272 170 E C -0.710 175.860 176.600 -0.050 0.000 1.008 170 E CA -0.246 56.120 56.400 -0.056 0.000 0.856 170 E CB 1.867 31.537 29.700 -0.049 0.000 1.120 170 E HN 0.557 nan 8.360 nan 0.000 0.397 171 T N 1.344 115.878 114.554 -0.034 0.000 2.654 171 T HA 0.163 4.513 4.350 0.000 0.000 0.289 171 T C -0.961 173.726 174.700 -0.021 0.000 1.062 171 T CA -0.695 61.388 62.100 -0.028 0.000 1.041 171 T CB 1.155 70.008 68.868 -0.025 0.000 1.417 171 T HN 0.492 nan 8.240 nan 0.000 0.510 175 T N 1.809 116.355 114.554 -0.012 0.000 2.781 175 T HA 0.510 4.860 4.350 0.000 0.000 0.305 175 T C -0.090 174.605 174.700 -0.009 0.000 1.001 175 T CA 0.190 62.280 62.100 -0.017 0.000 0.950 175 T CB -0.118 68.739 68.868 -0.018 0.000 0.955 175 T HN 1.195 nan 8.240 nan 0.000 0.471 176 I N 1.506 122.074 120.570 -0.004 0.000 2.354 176 I HA 0.714 4.884 4.170 0.000 0.000 0.292 176 I C 0.451 176.585 176.117 0.027 0.000 0.989 176 I CA -0.359 60.950 61.300 0.014 0.000 1.188 176 I CB 1.122 39.139 38.000 0.029 0.000 1.342 176 I HN 0.564 nan 8.210 nan 0.000 0.457 177 G N 6.662 115.475 108.800 0.023 0.000 2.372 177 G HA2 0.222 4.182 3.960 0.000 0.000 0.286 177 G HA3 0.222 4.182 3.960 0.000 0.000 0.286 177 G C -0.730 174.207 174.900 0.061 0.000 1.153 177 G CA -0.346 44.771 45.100 0.029 0.000 0.985 177 G HN 0.614 nan 8.290 nan 0.000 0.429 178 F N 2.409 122.318 119.950 -0.069 0.000 2.438 178 F HA 0.343 4.870 4.527 0.000 0.000 0.356 178 F C 0.602 176.384 175.800 -0.031 0.000 1.099 178 F CA -0.606 57.359 58.000 -0.058 0.000 1.185 178 F CB 0.906 39.851 39.000 -0.092 0.000 1.115 178 F HN 0.469 nan 8.300 nan 0.000 0.526 179 E N 4.027 123.802 120.200 -0.708 0.000 2.204 179 E HA 0.367 4.717 4.350 0.000 0.000 0.276 179 E C -0.998 175.263 176.600 -0.565 0.000 0.974 179 E CA -1.164 54.958 56.400 -0.465 0.000 0.815 179 E CB 2.050 31.573 29.700 -0.295 0.000 1.119 179 E HN 0.358 nan 8.360 nan 0.000 0.393 180 V N 3.249 123.014 119.914 -0.249 0.000 2.529 180 V HA -0.078 4.042 4.120 0.000 0.000 0.292 180 V C 0.683 176.690 176.094 -0.146 0.000 1.028 180 V CA 0.749 62.964 62.300 -0.142 0.000 1.074 180 V CB 0.684 32.479 31.823 -0.048 0.000 0.958 180 V HN 0.774 nan 8.190 nan 0.000 0.481 181 Q N 2.405 122.134 119.800 -0.117 0.000 2.281 181 Q HA 0.167 4.507 4.340 0.000 0.000 0.215 181 Q C 0.079 176.056 176.000 -0.040 0.000 0.867 181 Q CA 0.111 55.863 55.803 -0.085 0.000 0.940 181 Q CB 0.741 29.430 28.738 -0.083 0.000 1.111 181 Q HN 0.889 nan 8.270 nan 0.000 0.513 182 E N 1.313 121.500 120.200 -0.022 0.000 2.260 182 E HA 0.159 4.509 4.350 0.000 0.000 0.266 182 E C -1.092 175.500 176.600 -0.013 0.000 0.887 182 E CA -0.548 55.847 56.400 -0.009 0.000 0.777 182 E CB 1.033 30.738 29.700 0.009 0.000 1.205 182 E HN 0.197 nan 8.360 nan 0.000 0.414 183 E N 1.989 122.174 120.200 -0.024 0.000 2.398 183 E HA 0.525 4.875 4.350 0.000 0.000 0.263 183 E C 0.273 176.852 176.600 -0.035 0.000 1.046 183 E CA -0.248 56.124 56.400 -0.045 0.000 0.908 183 E CB 0.895 30.565 29.700 -0.050 0.000 0.963 183 E HN 0.773 nan 8.360 nan 0.000 0.431 184 G N 1.334 110.079 108.800 -0.092 0.000 2.564 184 G HA2 0.157 4.117 3.960 0.000 0.000 0.139 184 G HA3 0.157 4.117 3.960 0.000 0.000 0.139 184 G C -1.804 172.960 174.900 -0.227 0.000 1.147 184 G CA -0.816 44.260 45.100 -0.040 0.000 1.031 184 G HN 0.500 nan 8.290 nan 0.000 0.482 185 Y N -0.821 119.486 120.300 0.012 0.000 2.534 185 Y HA 0.657 5.207 4.550 -0.000 0.000 0.345 185 Y C -0.097 175.807 175.900 0.006 0.000 1.031 185 Y CA -0.640 57.464 58.100 0.006 0.000 1.022 185 Y CB 2.427 40.885 38.460 -0.005 0.000 1.292 185 Y HN 0.552 nan 8.280 nan 0.000 0.459 186 L N 2.376 123.686 121.223 0.145 0.000 2.313 186 L HA 0.468 4.808 4.340 0.000 0.000 0.282 186 L C 0.559 177.454 176.870 0.042 0.000 1.092 186 L CA 0.230 55.108 54.840 0.063 0.000 0.831 186 L CB 0.983 43.048 42.059 0.010 0.000 1.159 186 L HN 0.983 nan 8.230 nan 0.000 0.442 187 A N 5.390 128.219 122.820 0.016 0.000 1.963 187 A HA 0.213 4.533 4.320 0.000 0.000 0.207 187 A C 0.613 178.171 177.584 -0.042 0.000 1.243 187 A CA 0.382 52.415 52.037 -0.007 0.000 0.728 187 A CB 0.271 19.272 19.000 0.002 0.000 0.895 187 A HN 0.624 nan 8.150 nan 0.000 0.467 188 K N -0.402 119.959 120.400 -0.066 0.000 2.572 188 K HA 0.509 4.829 4.320 0.000 0.000 0.263 188 K C -2.086 174.413 176.600 -0.168 0.000 0.932 188 K CA -0.573 55.654 56.287 -0.099 0.000 0.838 188 K CB 1.358 33.822 32.500 -0.058 0.000 1.366 188 K HN 0.177 nan 8.250 nan 0.000 0.425 189 I N 6.298 126.721 120.570 -0.245 0.000 2.297 189 I HA 0.111 4.281 4.170 0.000 0.000 0.291 189 I C 1.086 177.110 176.117 -0.155 0.000 1.033 189 I CA -0.346 60.740 61.300 -0.355 0.000 1.253 189 I CB 0.871 38.496 38.000 -0.625 0.000 1.396 189 I HN 0.575 nan 8.210 nan 0.000 0.476 190 L N 6.371 127.554 121.223 -0.066 0.000 2.102 190 L HA 0.085 4.425 4.340 0.000 0.000 0.202 190 L C 0.537 177.431 176.870 0.040 0.000 1.076 190 L CA 0.802 55.642 54.840 0.000 0.000 0.761 190 L CB -0.177 41.899 42.059 0.028 0.000 0.921 190 L HN 0.318 nan 8.230 nan 0.000 0.444 191 V N 2.211 122.188 119.914 0.106 0.000 2.318 191 V HA 0.267 4.387 4.120 0.000 0.000 0.271 191 V C -1.861 174.391 176.094 0.264 0.000 1.030 191 V CA -1.558 60.832 62.300 0.150 0.000 0.844 191 V CB 0.718 32.626 31.823 0.143 0.000 1.015 191 V HN 0.035 nan 8.190 nan 0.000 0.460 192 P HA 0.206 nan 4.420 nan 0.000 0.293 192 P C -0.027 177.464 177.300 0.319 0.000 1.298 192 P CA -0.482 62.760 63.100 0.238 0.000 0.757 192 P CB 0.985 32.751 31.700 0.110 0.000 1.262 193 E N -1.351 119.027 120.200 0.297 0.000 2.408 193 E HA 0.288 4.638 4.350 0.000 0.000 0.259 193 E C 1.129 177.783 176.600 0.089 0.000 1.110 193 E CA 0.558 57.072 56.400 0.190 0.000 0.929 193 E CB -0.324 29.486 29.700 0.184 0.000 0.971 193 E HN 0.775 nan 8.360 nan 0.000 0.438 194 G N 1.721 110.542 108.800 0.036 0.000 2.328 194 G HA2 -0.354 3.606 3.960 0.000 0.000 0.256 194 G HA3 -0.354 3.606 3.960 0.000 0.000 0.256 194 G C 0.511 175.418 174.900 0.012 0.000 1.014 194 G CA 0.650 45.760 45.100 0.018 0.000 0.620 194 G HN 0.672 nan 8.290 nan 0.000 0.530 195 T N 0.698 115.267 114.554 0.025 0.000 2.784 195 T HA 0.569 4.918 4.350 0.000 0.000 0.291 195 T C 0.635 175.334 174.700 -0.002 0.000 0.942 195 T CA 0.104 62.215 62.100 0.019 0.000 1.161 195 T CB 1.137 70.028 68.868 0.038 0.000 0.885 195 T HN 0.696 nan 8.240 nan 0.000 0.534 196 R N 1.980 122.477 120.500 -0.005 0.000 2.608 196 R HA 0.449 4.789 4.340 0.000 0.000 0.255 196 R C -0.117 176.175 176.300 -0.013 0.000 1.086 196 R CA -0.981 55.110 56.100 -0.015 0.000 1.125 196 R CB 0.378 30.671 30.300 -0.013 0.000 1.193 196 R HN 0.602 nan 8.270 nan 0.000 0.553 197 D N -1.045 119.344 120.400 -0.018 0.000 2.945 197 D HA -0.122 4.518 4.640 0.000 0.000 0.225 197 D C -0.672 175.618 176.300 -0.016 0.000 1.158 197 D CA 0.682 54.673 54.000 -0.016 0.000 0.805 197 D CB -1.696 39.099 40.800 -0.009 0.000 1.098 197 D HN 0.153 nan 8.370 nan 0.000 0.426 198 V N 0.542 120.443 119.914 -0.023 0.000 2.446 198 V HA 0.197 4.317 4.120 0.000 0.000 0.276 198 V C -1.529 174.549 176.094 -0.027 0.000 1.030 198 V CA -0.877 61.410 62.300 -0.022 0.000 1.033 198 V CB 0.404 32.209 31.823 -0.030 0.000 0.993 198 V HN -0.038 nan 8.190 nan 0.000 0.477 199 P HA 0.153 nan 4.420 nan 0.000 0.271 199 P C -0.201 177.087 177.300 -0.020 0.000 1.233 199 P CA -0.396 62.696 63.100 -0.015 0.000 0.789 199 P CB 0.487 32.183 31.700 -0.006 0.000 0.951 200 L N 1.008 122.222 121.223 -0.016 0.000 2.455 200 L HA 0.288 4.628 4.340 0.000 0.000 0.272 200 L C 1.706 178.573 176.870 -0.006 0.000 1.174 200 L CA 0.749 55.580 54.840 -0.015 0.000 0.869 200 L CB -0.790 41.264 42.059 -0.008 0.000 1.130 200 L HN 0.810 nan 8.230 nan 0.000 0.474 201 G N 1.710 110.507 108.800 -0.005 0.000 2.175 201 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 201 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 201 G C 0.384 175.291 174.900 0.012 0.000 0.982 201 G CA 0.080 45.185 45.100 0.009 0.000 0.641 201 G HN 0.559 nan 8.290 nan 0.000 0.527 202 T N 3.492 118.048 114.554 0.003 0.000 2.853 202 T HA 0.443 4.793 4.350 0.000 0.000 0.298 202 T C -2.198 172.517 174.700 0.025 0.000 0.978 202 T CA -0.253 61.855 62.100 0.012 0.000 1.152 202 T CB 1.385 70.256 68.868 0.005 0.000 0.914 202 T HN 0.130 nan 8.240 nan 0.000 0.539 203 P HA 0.169 nan 4.420 nan 0.000 0.265 203 P C 0.272 177.623 177.300 0.084 0.000 1.222 203 P CA 0.016 63.158 63.100 0.070 0.000 0.767 203 P CB 0.396 32.142 31.700 0.076 0.000 0.801 204 L N 2.953 124.248 121.223 0.119 0.000 2.298 204 L HA 0.139 4.479 4.340 0.000 0.000 0.209 204 L C 1.018 178.010 176.870 0.203 0.000 1.084 204 L CA 0.692 55.658 54.840 0.210 0.000 0.816 204 L CB -0.102 42.125 42.059 0.280 0.000 0.967 204 L HN 0.479 nan 8.230 nan 0.000 0.460 205 C N -2.169 117.223 119.300 0.154 0.000 3.311 205 C HA 0.612 5.072 4.460 0.000 0.000 0.325 205 C C -0.652 174.389 174.990 0.084 0.000 1.352 205 C CA -1.513 57.531 59.018 0.043 0.000 1.308 205 C CB 0.855 28.561 27.740 -0.058 0.000 1.619 205 C HN 0.067 nan 8.230 nan 0.000 0.469 206 I N 1.557 122.159 120.570 0.054 0.000 2.404 206 I HA 0.578 4.748 4.170 0.000 0.000 0.293 206 I C -0.512 175.666 176.117 0.102 0.000 0.992 206 I CA -0.529 60.838 61.300 0.111 0.000 1.149 206 I CB 1.376 39.430 38.000 0.090 0.000 1.315 206 I HN 0.547 nan 8.210 nan 0.000 0.446 207 I N 6.540 127.195 120.570 0.141 0.000 2.436 207 I HA 0.416 4.586 4.170 0.000 0.000 0.289 207 I C -0.486 175.711 176.117 0.133 0.000 1.010 207 I CA -0.824 60.548 61.300 0.120 0.000 1.098 207 I CB 1.961 40.023 38.000 0.103 0.000 1.266 207 I HN 0.216 nan 8.210 nan 0.000 0.434 208 V N 4.530 124.518 119.914 0.123 0.000 2.732 208 V HA 0.279 4.399 4.120 0.000 0.000 0.310 208 V C 1.073 177.242 176.094 0.124 0.000 1.053 208 V CA -0.585 61.776 62.300 0.102 0.000 0.957 208 V CB 1.861 33.703 31.823 0.033 0.000 1.018 208 V HN 0.844 nan 8.190 nan 0.000 0.452 209 E N 1.427 121.680 120.200 0.088 0.000 2.077 209 E HA -0.098 4.252 4.350 0.000 0.000 0.193 209 E C 0.585 177.271 176.600 0.144 0.000 0.989 209 E CA 1.150 57.607 56.400 0.095 0.000 0.800 209 E CB 0.285 30.017 29.700 0.053 0.000 0.746 209 E HN 0.635 nan 8.360 nan 0.000 0.452 210 K N -0.740 119.705 120.400 0.075 0.000 2.258 210 K HA 0.117 4.437 4.320 0.000 0.000 0.236 210 K C 0.965 177.446 176.600 -0.198 0.000 1.008 210 K CA -0.162 56.127 56.287 0.003 0.000 0.869 210 K CB 1.284 33.761 32.500 -0.038 0.000 1.171 210 K HN 0.047 nan 8.250 nan 0.000 0.447 211 E N 0.222 120.146 120.200 -0.459 0.000 2.086 211 E HA -0.074 4.276 4.350 0.000 0.000 0.190 211 E C 1.432 177.797 176.600 -0.390 0.000 0.975 211 E CA 0.856 56.769 56.400 -0.811 0.000 0.813 211 E CB -0.095 29.071 29.700 -0.891 0.000 0.768 211 E HN 0.535 nan 8.360 nan 0.000 0.457 212 A N 1.470 124.145 122.820 -0.241 0.000 2.168 212 A HA -0.094 4.226 4.320 0.000 0.000 0.215 212 A C 1.057 178.562 177.584 -0.131 0.000 1.152 212 A CA 1.142 53.086 52.037 -0.156 0.000 0.716 212 A CB -0.251 18.682 19.000 -0.113 0.000 0.794 212 A HN 0.122 nan 8.150 nan 0.000 0.465 213 D N -0.070 120.247 120.400 -0.140 0.000 2.363 213 D HA 0.102 4.742 4.640 0.000 0.000 0.220 213 D C 0.779 177.007 176.300 -0.120 0.000 0.994 213 D CA 0.234 54.158 54.000 -0.126 0.000 0.890 213 D CB -0.127 40.601 40.800 -0.120 0.000 0.906 213 D HN 0.514 nan 8.370 nan 0.000 0.530 214 I N 0.000 120.503 120.570 -0.112 0.000 2.984 214 I HA 0.000 4.170 4.170 0.000 0.000 0.288 214 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 214 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494