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 3mhy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLVMAIIKP FKLDEVREAL TSLGIQGLTV SEVKGFGRQK GQTXXXXXXX DATA SEQUENCE XXVSFLPKVK VEVAVSDDQY EQVVEAIQKA ANTGRIGDGK IFVLDIAQAV DATA SEQUENCE RIRTGETNTE AL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 1.793 122.144 120.400 -0.082 0.000 2.422 2 K HA 0.674 5.034 4.320 0.067 0.000 0.251 2 K C -1.770 174.799 176.600 -0.052 0.000 0.933 2 K CA -0.829 55.382 56.287 -0.125 0.000 0.798 2 K CB 2.937 35.274 32.500 -0.272 0.000 1.238 2 K HN 0.650 nan 8.250 nan 0.000 0.428 3 L N 2.708 123.904 121.223 -0.044 0.000 2.264 3 L HA 0.281 4.661 4.340 0.067 0.000 0.287 3 L C -1.009 175.866 176.870 0.008 0.000 1.039 3 L CA -0.560 54.274 54.840 -0.010 0.000 0.829 3 L CB 1.153 43.208 42.059 -0.007 0.000 1.211 3 L HN 0.287 nan 8.230 nan 0.000 0.427 4 V N 6.713 126.644 119.914 0.028 0.000 2.368 4 V HA 0.318 4.478 4.120 0.067 0.000 0.266 4 V C 0.374 176.490 176.094 0.037 0.000 1.045 4 V CA -0.182 62.146 62.300 0.047 0.000 0.899 4 V CB 0.964 32.828 31.823 0.068 0.000 1.006 4 V HN 0.822 nan 8.190 nan 0.000 0.470 5 M N 5.457 125.088 119.600 0.052 0.000 2.227 5 M HA 0.769 5.289 4.480 0.067 0.000 0.335 5 M C -0.461 175.842 176.300 0.004 0.000 1.053 5 M CA -0.406 54.925 55.300 0.053 0.000 0.973 5 M CB 1.382 34.051 32.600 0.115 0.000 1.623 5 M HN 0.682 nan 8.290 nan 0.000 0.434 6 A N 6.036 128.838 122.820 -0.029 0.000 2.371 6 A HA 0.742 5.102 4.320 0.067 0.000 0.311 6 A C -1.202 176.338 177.584 -0.074 0.000 1.068 6 A CA -0.773 51.208 52.037 -0.093 0.000 0.744 6 A CB 1.172 20.120 19.000 -0.087 0.000 1.239 6 A HN 0.751 nan 8.150 nan 0.000 0.435 7 I N 4.103 124.610 120.570 -0.106 0.000 2.330 7 I HA 0.425 4.635 4.170 0.067 0.000 0.289 7 I C 0.059 176.120 176.117 -0.092 0.000 1.001 7 I CA -0.143 61.117 61.300 -0.068 0.000 1.193 7 I CB 0.250 38.231 38.000 -0.032 0.000 1.345 7 I HN 0.704 nan 8.210 nan 0.000 0.461 8 I N 2.555 123.069 120.570 -0.093 0.000 3.108 8 I HA 0.587 4.798 4.170 0.067 0.000 0.312 8 I C -0.185 175.836 176.117 -0.159 0.000 1.095 8 I CA -1.271 59.950 61.300 -0.132 0.000 1.000 8 I CB 1.977 39.892 38.000 -0.143 0.000 1.229 8 I HN 0.273 nan 8.210 nan 0.000 0.454 9 K N 2.677 122.919 120.400 -0.263 0.000 2.401 9 K HA 0.226 4.586 4.320 0.067 0.000 0.278 9 K C -1.880 174.487 176.600 -0.389 0.000 1.018 9 K CA -1.070 54.999 56.287 -0.363 0.000 0.981 9 K CB 0.684 32.786 32.500 -0.663 0.000 0.933 9 K HN 0.396 nan 8.250 nan 0.000 0.477 10 P HA -0.189 nan 4.420 nan 0.000 0.216 10 P C 0.707 177.967 177.300 -0.065 0.000 1.150 10 P CA 1.207 64.257 63.100 -0.082 0.000 0.837 10 P CB 0.002 31.715 31.700 0.021 0.000 0.786 11 F N -1.939 118.015 119.950 0.007 0.000 2.771 11 F HA 0.171 4.695 4.527 -0.004 0.000 0.299 11 F C 1.334 177.135 175.800 0.002 0.000 1.177 11 F CA 0.587 58.590 58.000 0.005 0.000 1.450 11 F CB -0.851 38.153 39.000 0.006 0.000 1.114 11 F HN -0.276 nan 8.300 nan 0.000 0.587 12 K N 0.699 120.894 120.400 -0.343 0.000 2.374 12 K HA 0.150 4.510 4.320 0.067 0.000 0.196 12 K C 1.776 178.324 176.600 -0.087 0.000 1.023 12 K CA 0.097 56.265 56.287 -0.199 0.000 1.103 12 K CB -0.116 32.185 32.500 -0.331 0.000 0.848 12 K HN 0.367 nan 8.250 nan 0.000 0.528 13 L N 1.874 123.058 121.223 -0.065 0.000 2.012 13 L HA -0.177 4.203 4.340 0.067 0.000 0.210 13 L C 1.310 178.174 176.870 -0.011 0.000 1.073 13 L CA 2.023 56.841 54.840 -0.037 0.000 0.748 13 L CB -0.404 41.642 42.059 -0.023 0.000 0.891 13 L HN 0.050 nan 8.230 nan 0.000 0.431 14 D N -0.526 119.881 120.400 0.011 0.000 2.117 14 D HA -0.233 4.447 4.640 0.067 0.000 0.197 14 D C 2.096 178.404 176.300 0.013 0.000 0.987 14 D CA 1.518 55.528 54.000 0.017 0.000 0.829 14 D CB 0.022 40.841 40.800 0.031 0.000 0.961 14 D HN 0.596 nan 8.370 nan 0.000 0.460 15 E N 0.288 120.497 120.200 0.016 0.000 2.107 15 E HA -0.106 4.284 4.350 0.067 0.000 0.191 15 E C 2.057 178.656 176.600 -0.002 0.000 0.982 15 E CA 0.505 56.912 56.400 0.012 0.000 0.809 15 E CB 0.221 29.935 29.700 0.023 0.000 0.756 15 E HN -0.021 nan 8.360 nan 0.000 0.459 16 V N 1.777 121.681 119.914 -0.015 0.000 2.343 16 V HA -0.240 3.920 4.120 0.067 0.000 0.247 16 V C 2.674 178.760 176.094 -0.014 0.000 1.051 16 V CA 1.832 64.118 62.300 -0.022 0.000 1.036 16 V CB -0.666 31.135 31.823 -0.038 0.000 0.654 16 V HN 0.293 nan 8.190 nan 0.000 0.451 17 R N 0.245 120.739 120.500 -0.010 0.000 2.073 17 R HA -0.184 4.196 4.340 0.067 0.000 0.234 17 R C 2.313 178.612 176.300 -0.002 0.000 1.134 17 R CA 1.950 58.047 56.100 -0.005 0.000 0.952 17 R CB -0.612 29.686 30.300 -0.002 0.000 0.850 17 R HN 0.551 nan 8.270 nan 0.000 0.433 18 E N 0.333 120.533 120.200 0.000 0.000 2.110 18 E HA -0.117 4.273 4.350 0.067 0.000 0.193 18 E C 1.690 178.290 176.600 -0.000 0.000 0.988 18 E CA 1.236 57.637 56.400 0.002 0.000 0.804 18 E CB -0.057 29.646 29.700 0.005 0.000 0.745 18 E HN 0.378 nan 8.360 nan 0.000 0.458 19 A N 1.140 123.959 122.820 -0.002 0.000 1.902 19 A HA -0.144 4.216 4.320 0.067 0.000 0.217 19 A C 2.428 180.009 177.584 -0.005 0.000 1.181 19 A CA 1.250 53.285 52.037 -0.005 0.000 0.623 19 A CB -0.635 18.360 19.000 -0.008 0.000 0.818 19 A HN 0.285 nan 8.150 nan 0.000 0.443 20 L N -0.329 120.891 121.223 -0.005 0.000 2.044 20 L HA -0.133 4.247 4.340 0.067 0.000 0.205 20 L C 3.018 179.888 176.870 -0.001 0.000 1.075 20 L CA 1.782 56.620 54.840 -0.003 0.000 0.747 20 L CB -0.917 41.141 42.059 -0.002 0.000 0.903 20 L HN 0.633 nan 8.230 nan 0.000 0.435 21 T N -4.459 110.095 114.554 -0.000 0.000 2.867 21 T HA -0.099 4.291 4.350 0.067 0.000 0.268 21 T C 1.983 176.684 174.700 0.001 0.000 1.057 21 T CA 1.294 63.394 62.100 0.001 0.000 1.136 21 T CB -0.285 68.584 68.868 0.001 0.000 0.874 21 T HN 0.120 nan 8.240 nan 0.000 0.466 22 S N 1.369 117.068 115.700 -0.000 0.000 2.402 22 S HA 0.098 4.608 4.470 0.067 0.000 0.229 22 S C 1.753 176.352 174.600 -0.002 0.000 1.021 22 S CA 0.675 58.874 58.200 -0.001 0.000 0.974 22 S CB -0.474 62.725 63.200 -0.001 0.000 0.800 22 S HN 0.377 nan 8.310 nan 0.000 0.484 23 L N 1.135 122.357 121.223 -0.002 0.000 2.217 23 L HA 0.179 4.559 4.340 0.067 0.000 0.211 23 L C 1.429 178.298 176.870 -0.001 0.000 1.107 23 L CA 1.812 56.650 54.840 -0.004 0.000 0.783 23 L CB -0.529 41.527 42.059 -0.005 0.000 0.919 23 L HN 0.416 nan 8.230 nan 0.000 0.442 24 G N -1.592 107.208 108.800 0.000 0.000 2.198 24 G HA2 -0.136 3.864 3.960 0.067 0.000 0.156 24 G HA3 -0.136 3.864 3.960 0.067 0.000 0.156 24 G C 0.139 175.041 174.900 0.004 0.000 1.012 24 G CA -0.098 45.004 45.100 0.002 0.000 0.692 24 G HN 0.112 nan 8.290 nan 0.000 0.492 25 I N 1.061 121.634 120.570 0.005 0.000 2.648 25 I HA 0.172 4.382 4.170 0.067 0.000 0.284 25 I C 1.120 177.241 176.117 0.005 0.000 1.153 25 I CA 0.756 62.060 61.300 0.007 0.000 1.426 25 I CB 0.999 39.003 38.000 0.007 0.000 1.381 25 I HN 0.288 nan 8.210 nan 0.000 0.571 26 Q N 3.952 123.756 119.800 0.006 0.000 2.141 26 Q HA 0.433 4.813 4.340 0.067 0.000 0.248 26 Q C 0.189 176.192 176.000 0.004 0.000 0.834 26 Q CA -0.320 55.486 55.803 0.005 0.000 1.096 26 Q CB 1.443 30.184 28.738 0.005 0.000 1.189 26 Q HN 0.899 nan 8.270 nan 0.000 0.471 27 G N 0.759 109.562 108.800 0.005 0.000 2.655 27 G HA2 0.542 4.542 3.960 0.067 0.000 0.296 27 G HA3 0.542 4.542 3.960 0.067 0.000 0.296 27 G C -2.465 172.438 174.900 0.004 0.000 1.485 27 G CA -0.458 44.644 45.100 0.004 0.000 0.869 27 G HN -0.001 nan 8.290 nan 0.000 0.540 28 L N 0.247 121.471 121.223 0.002 0.000 2.592 28 L HA 0.803 5.183 4.340 0.067 0.000 0.258 28 L C -0.711 176.159 176.870 -0.000 0.000 0.926 28 L CA -0.165 54.676 54.840 0.001 0.000 0.885 28 L CB 2.373 44.432 42.059 -0.000 0.000 1.380 28 L HN 0.679 nan 8.230 nan 0.000 0.415 29 T N 3.566 118.119 114.554 -0.001 0.000 2.841 29 T HA 0.801 5.192 4.350 0.067 0.000 0.283 29 T C -0.990 173.708 174.700 -0.004 0.000 1.000 29 T CA -0.371 61.728 62.100 -0.002 0.000 0.977 29 T CB 1.674 70.541 68.868 -0.001 0.000 0.979 29 T HN 0.718 nan 8.240 nan 0.000 0.446 30 V N 0.200 120.111 119.914 -0.005 0.000 2.876 30 V HA 0.979 5.140 4.120 0.067 0.000 0.312 30 V C -0.629 175.460 176.094 -0.008 0.000 1.085 30 V CA -0.674 61.621 62.300 -0.007 0.000 0.945 30 V CB 2.162 33.980 31.823 -0.009 0.000 1.017 30 V HN 0.818 nan 8.190 nan 0.000 0.428 31 S N 2.136 117.830 115.700 -0.009 0.000 2.549 31 S HA 0.562 5.072 4.470 0.067 0.000 0.280 31 S C -0.905 173.687 174.600 -0.013 0.000 1.109 31 S CA -0.820 57.374 58.200 -0.011 0.000 0.905 31 S CB 1.837 65.031 63.200 -0.011 0.000 1.081 31 S HN 0.904 nan 8.310 nan 0.000 0.477 32 E N 1.518 121.711 120.200 -0.013 0.000 2.229 32 E HA 0.512 4.902 4.350 0.067 0.000 0.283 32 E C -0.279 176.308 176.600 -0.022 0.000 1.030 32 E CA -0.577 55.815 56.400 -0.014 0.000 0.836 32 E CB 1.156 30.850 29.700 -0.010 0.000 1.068 32 E HN 0.445 nan 8.360 nan 0.000 0.401 33 V N -0.250 119.651 119.914 -0.021 0.000 3.156 33 V HA 0.628 4.788 4.120 0.067 0.000 0.310 33 V C -0.856 175.222 176.094 -0.026 0.000 1.234 33 V CA -1.049 61.230 62.300 -0.035 0.000 1.065 33 V CB 2.179 33.985 31.823 -0.029 0.000 1.088 33 V HN 0.515 nan 8.190 nan 0.000 0.451 34 K N -0.326 120.044 120.400 -0.051 0.000 2.444 34 K HA 0.906 5.266 4.320 0.067 0.000 0.252 34 K C -0.414 176.227 176.600 0.068 0.000 0.993 34 K CA -0.297 55.995 56.287 0.008 0.000 0.847 34 K CB 2.391 34.864 32.500 -0.044 0.000 1.340 34 K HN 1.408 nan 8.250 nan 0.000 0.446 35 G N 0.554 109.510 108.800 0.259 0.000 2.495 35 G HA2 0.609 4.609 3.960 0.067 0.000 0.294 35 G HA3 0.609 4.609 3.960 0.067 0.000 0.294 35 G C -1.951 173.147 174.900 0.330 0.000 1.397 35 G CA -0.834 44.426 45.100 0.267 0.000 0.790 35 G HN 0.469 nan 8.290 nan 0.000 0.486 36 F N -1.620 118.434 119.950 0.174 0.000 2.662 36 F HA 0.942 5.508 4.527 0.066 0.000 0.312 36 F C 0.348 176.183 175.800 0.058 0.000 1.113 36 F CA -0.612 57.423 58.000 0.059 0.000 0.951 36 F CB 1.274 40.242 39.000 -0.053 0.000 1.344 36 F HN 0.965 nan 8.300 nan 0.000 0.462 37 G N 0.619 109.599 108.800 0.301 0.000 3.234 37 G HA2 0.351 4.352 3.960 0.067 0.000 0.159 37 G HA3 0.351 4.352 3.960 0.067 0.000 0.159 37 G C 0.139 175.187 174.900 0.245 0.000 1.175 37 G CA -1.014 44.205 45.100 0.199 0.000 0.900 37 G HN 0.655 nan 8.290 nan 0.000 0.621 38 R N -0.425 120.159 120.500 0.141 0.000 2.152 38 R HA -0.063 4.317 4.340 0.067 0.000 0.232 38 R C 2.225 178.570 176.300 0.076 0.000 1.117 38 R CA 1.201 57.364 56.100 0.105 0.000 0.981 38 R CB -0.042 30.299 30.300 0.068 0.000 0.870 38 R HN 0.324 nan 8.270 nan 0.000 0.451 39 Q N -0.219 119.625 119.800 0.072 0.000 2.360 39 Q HA 0.020 4.400 4.340 0.067 0.000 0.202 39 Q C -0.075 175.919 176.000 -0.010 0.000 0.915 39 Q CA 0.137 55.958 55.803 0.029 0.000 0.943 39 Q CB 0.740 29.497 28.738 0.031 0.000 1.064 39 Q HN -0.078 nan 8.270 nan 0.000 0.511 40 K N -1.058 119.340 120.400 -0.003 0.000 3.129 40 K HA -0.181 4.180 4.320 0.067 0.000 0.273 40 K C 0.823 177.291 176.600 -0.220 0.000 1.123 40 K CA 0.654 56.795 56.287 -0.243 0.000 0.800 40 K CB -2.773 29.538 32.500 -0.315 0.000 1.238 40 K HN 0.878 nan 8.250 nan 0.000 0.492 41 G N -3.238 105.550 108.800 -0.019 0.000 2.159 41 G HA2 -0.115 3.885 3.960 0.067 0.000 0.256 41 G HA3 -0.115 3.885 3.960 0.067 0.000 0.256 41 G C 0.034 174.929 174.900 -0.009 0.000 0.977 41 G CA 1.006 46.111 45.100 0.008 0.000 0.652 41 G HN 1.643 nan 8.290 nan 0.000 0.531 42 Q N -0.448 119.340 119.800 -0.020 0.000 2.241 42 Q HA 0.897 5.277 4.340 0.067 0.000 0.254 42 Q C 0.751 176.755 176.000 0.006 0.000 0.917 42 Q CA 1.089 56.882 55.803 -0.017 0.000 0.919 42 Q CB 0.259 28.976 28.738 -0.034 0.000 1.237 42 Q HN 1.998 nan 8.270 nan 0.000 0.434 54 S N 2.992 118.476 115.700 -0.360 0.000 2.568 54 S HA 0.877 5.387 4.470 0.067 0.000 0.293 54 S C -1.106 173.382 174.600 -0.187 0.000 1.089 54 S CA -0.518 57.554 58.200 -0.214 0.000 0.945 54 S CB 1.778 64.938 63.200 -0.067 0.000 1.077 54 S HN 0.452 nan 8.310 nan 0.000 0.485 55 F N 1.553 121.577 119.950 0.124 0.000 2.399 55 F HA 0.567 5.133 4.527 0.065 0.000 0.334 55 F C 0.044 175.910 175.800 0.110 0.000 1.097 55 F CA -0.688 57.414 58.000 0.171 0.000 1.076 55 F CB 0.650 39.733 39.000 0.140 0.000 1.162 55 F HN 0.204 nan 8.300 nan 0.000 0.495 56 L N 4.264 125.675 121.223 0.314 0.000 2.362 56 L HA 0.518 4.898 4.340 0.067 0.000 0.271 56 L C -2.495 174.463 176.870 0.148 0.000 1.002 56 L CA -2.307 52.645 54.840 0.186 0.000 0.818 56 L CB 2.140 44.286 42.059 0.146 0.000 1.298 56 L HN 0.330 nan 8.230 nan 0.000 0.420 57 P HA 0.205 nan 4.420 nan 0.000 0.271 57 P C -1.099 176.231 177.300 0.049 0.000 1.216 57 P CA -0.152 62.989 63.100 0.068 0.000 0.771 57 P CB 0.691 32.427 31.700 0.060 0.000 0.864 58 K N 1.281 121.696 120.400 0.025 0.000 2.469 58 K HA 0.612 4.973 4.320 0.067 0.000 0.268 58 K C -1.156 175.435 176.600 -0.015 0.000 1.027 58 K CA -0.970 55.316 56.287 -0.002 0.000 0.893 58 K CB 1.756 34.257 32.500 0.001 0.000 1.460 58 K HN 0.042 nan 8.250 nan 0.000 0.449 59 V N 1.393 121.286 119.914 -0.035 0.000 2.495 59 V HA 0.327 4.487 4.120 0.067 0.000 0.298 59 V C -0.162 175.913 176.094 -0.032 0.000 1.031 59 V CA -0.882 61.399 62.300 -0.032 0.000 0.871 59 V CB 1.767 33.566 31.823 -0.040 0.000 0.988 59 V HN 0.565 nan 8.190 nan 0.000 0.432 60 K N 4.067 124.456 120.400 -0.019 0.000 2.234 60 K HA 0.609 4.970 4.320 0.067 0.000 0.277 60 K C -1.222 175.370 176.600 -0.013 0.000 1.038 60 K CA -0.334 55.946 56.287 -0.012 0.000 0.888 60 K CB 1.406 33.906 32.500 0.000 0.000 1.091 60 K HN 0.495 nan 8.250 nan 0.000 0.467 61 V N 4.290 124.194 119.914 -0.017 0.000 2.483 61 V HA 0.307 4.467 4.120 0.067 0.000 0.295 61 V C -0.548 175.544 176.094 -0.003 0.000 1.035 61 V CA -0.644 61.647 62.300 -0.014 0.000 0.896 61 V CB 1.525 33.334 31.823 -0.024 0.000 0.986 61 V HN 0.827 nan 8.190 nan 0.000 0.447 62 E N 3.072 123.272 120.200 0.001 0.000 2.241 62 E HA 0.624 5.015 4.350 0.067 0.000 0.263 62 E C -1.640 174.965 176.600 0.007 0.000 0.882 62 E CA -0.521 55.884 56.400 0.008 0.000 0.769 62 E CB 2.529 32.234 29.700 0.008 0.000 1.185 62 E HN 0.456 nan 8.360 nan 0.000 0.415 63 V N 1.730 121.651 119.914 0.012 0.000 2.483 63 V HA 0.574 4.734 4.120 0.067 0.000 0.297 63 V C -0.223 175.882 176.094 0.018 0.000 1.027 63 V CA -0.953 61.355 62.300 0.014 0.000 0.855 63 V CB 1.543 33.376 31.823 0.018 0.000 0.995 63 V HN 0.770 nan 8.190 nan 0.000 0.424 64 A N 5.000 127.829 122.820 0.013 0.000 2.289 64 A HA 0.862 5.222 4.320 0.067 0.000 0.298 64 A C -0.170 177.426 177.584 0.020 0.000 1.208 64 A CA -0.317 51.727 52.037 0.011 0.000 0.845 64 A CB 0.853 19.855 19.000 0.005 0.000 1.125 64 A HN 1.618 nan 8.150 nan 0.000 0.517 65 V N 0.553 120.484 119.914 0.028 0.000 3.159 65 V HA 0.878 5.038 4.120 0.067 0.000 0.308 65 V C 0.058 176.181 176.094 0.049 0.000 1.190 65 V CA -0.243 62.084 62.300 0.046 0.000 1.037 65 V CB 1.341 33.211 31.823 0.078 0.000 1.060 65 V HN 1.261 nan 8.190 nan 0.000 0.437 66 S N 0.437 116.171 115.700 0.057 0.000 2.632 66 S HA 0.289 4.799 4.470 0.067 0.000 0.267 66 S C 0.742 175.406 174.600 0.107 0.000 1.276 66 S CA 0.320 58.554 58.200 0.056 0.000 0.998 66 S CB 1.120 64.346 63.200 0.043 0.000 0.953 66 S HN 1.129 nan 8.310 nan 0.000 0.547 67 D N 0.592 121.050 120.400 0.096 0.000 2.178 67 D HA -0.195 4.486 4.640 0.067 0.000 0.201 67 D C 1.046 177.475 176.300 0.215 0.000 0.980 67 D CA 1.407 55.511 54.000 0.173 0.000 0.842 67 D CB -0.618 40.240 40.800 0.097 0.000 0.948 67 D HN 0.737 nan 8.370 nan 0.000 0.472 68 D N 0.120 120.587 120.400 0.112 0.000 2.349 68 D HA -0.123 4.557 4.640 0.067 0.000 0.224 68 D C 1.375 177.698 176.300 0.038 0.000 1.029 68 D CA 0.393 54.431 54.000 0.064 0.000 0.879 68 D CB -0.369 40.453 40.800 0.037 0.000 0.906 68 D HN 0.609 nan 8.370 nan 0.000 0.528 69 Q N -0.751 119.091 119.800 0.070 0.000 2.157 69 Q HA 0.016 4.396 4.340 0.067 0.000 0.235 69 Q C 1.531 177.555 176.000 0.040 0.000 0.803 69 Q CA -0.458 55.365 55.803 0.033 0.000 0.967 69 Q CB -0.828 27.932 28.738 0.037 0.000 1.150 69 Q HN 0.362 nan 8.270 nan 0.000 0.482 70 Y N 1.472 121.771 120.300 -0.001 0.000 2.293 70 Y HA 0.137 4.727 4.550 0.067 0.000 0.291 70 Y C 1.585 177.483 175.900 -0.003 0.000 1.137 70 Y CA 1.408 59.507 58.100 -0.001 0.000 1.202 70 Y CB -0.052 38.409 38.460 0.002 0.000 0.990 70 Y HN 0.003 nan 8.280 nan 0.000 0.537 71 E N 0.457 120.185 120.200 -0.787 0.000 2.106 71 E HA -0.219 4.171 4.350 0.067 0.000 0.192 71 E C 2.021 178.472 176.600 -0.248 0.000 0.984 71 E CA 1.488 57.521 56.400 -0.611 0.000 0.806 71 E CB -0.123 29.247 29.700 -0.550 0.000 0.750 71 E HN 0.636 nan 8.360 nan 0.000 0.458 72 Q N 0.268 119.969 119.800 -0.165 0.000 2.124 72 Q HA -0.115 4.265 4.340 0.067 0.000 0.202 72 Q C 2.250 178.217 176.000 -0.056 0.000 0.977 72 Q CA 1.056 56.807 55.803 -0.087 0.000 0.850 72 Q CB -0.133 28.571 28.738 -0.057 0.000 0.901 72 Q HN 0.094 nan 8.270 nan 0.000 0.429 73 V N -0.318 119.574 119.914 -0.037 0.000 2.307 73 V HA -0.219 3.941 4.120 0.067 0.000 0.245 73 V C 2.091 178.181 176.094 -0.007 0.000 1.045 73 V CA 1.342 63.640 62.300 -0.004 0.000 1.024 73 V CB -0.442 31.403 31.823 0.036 0.000 0.651 73 V HN 0.198 nan 8.190 nan 0.000 0.449 74 V N 0.045 119.953 119.914 -0.009 0.000 2.287 74 V HA -0.321 3.839 4.120 0.067 0.000 0.248 74 V C 2.467 178.542 176.094 -0.032 0.000 1.053 74 V CA 2.487 64.783 62.300 -0.007 0.000 1.027 74 V CB -0.573 31.253 31.823 0.005 0.000 0.646 74 V HN 0.696 nan 8.190 nan 0.000 0.447 75 E N 0.069 120.239 120.200 -0.050 0.000 2.110 75 E HA -0.213 4.177 4.350 0.067 0.000 0.193 75 E C 2.202 178.782 176.600 -0.034 0.000 0.988 75 E CA 1.305 57.678 56.400 -0.045 0.000 0.804 75 E CB -0.204 29.464 29.700 -0.053 0.000 0.745 75 E HN 0.573 nan 8.360 nan 0.000 0.458 76 A N 0.931 123.732 122.820 -0.031 0.000 1.898 76 A HA -0.125 4.235 4.320 0.067 0.000 0.216 76 A C 2.131 179.700 177.584 -0.024 0.000 1.181 76 A CA 1.153 53.175 52.037 -0.024 0.000 0.620 76 A CB -0.501 18.487 19.000 -0.019 0.000 0.819 76 A HN 0.322 nan 8.150 nan 0.000 0.442 77 I N -0.808 119.746 120.570 -0.026 0.000 2.252 77 I HA -0.276 3.934 4.170 0.067 0.000 0.245 77 I C 2.781 178.873 176.117 -0.041 0.000 1.102 77 I CA 1.636 62.916 61.300 -0.034 0.000 1.385 77 I CB -0.363 37.616 38.000 -0.036 0.000 1.064 77 I HN 0.503 nan 8.210 nan 0.000 0.414 78 Q N 1.119 120.895 119.800 -0.041 0.000 2.061 78 Q HA -0.234 4.146 4.340 0.067 0.000 0.204 78 Q C 2.432 178.412 176.000 -0.033 0.000 0.984 78 Q CA 2.173 57.950 55.803 -0.042 0.000 0.846 78 Q CB 0.131 28.846 28.738 -0.039 0.000 0.902 78 Q HN 0.270 nan 8.270 nan 0.000 0.421 79 K N -0.463 119.921 120.400 -0.026 0.000 2.062 79 K HA 0.026 4.386 4.320 0.067 0.000 0.205 79 K C 2.043 178.634 176.600 -0.014 0.000 1.051 79 K CA 0.905 57.182 56.287 -0.018 0.000 0.941 79 K CB -0.674 31.817 32.500 -0.015 0.000 0.719 79 K HN 0.510 nan 8.250 nan 0.000 0.440 80 A N 0.659 123.468 122.820 -0.018 0.000 1.968 80 A HA 0.192 4.552 4.320 0.067 0.000 0.217 80 A C 2.312 179.882 177.584 -0.023 0.000 1.169 80 A CA 1.577 53.605 52.037 -0.015 0.000 0.638 80 A CB -0.490 18.499 19.000 -0.017 0.000 0.812 80 A HN 0.442 nan 8.150 nan 0.000 0.446 81 A N -0.614 122.181 122.820 -0.041 0.000 2.195 81 A HA 0.126 4.486 4.320 0.067 0.000 0.210 81 A C 1.039 178.590 177.584 -0.056 0.000 1.165 81 A CA -0.006 51.989 52.037 -0.070 0.000 0.806 81 A CB -0.314 18.632 19.000 -0.090 0.000 0.847 81 A HN 0.510 nan 8.150 nan 0.000 0.482 82 N N 0.739 119.423 118.700 -0.027 0.000 2.530 82 N HA 0.099 4.879 4.740 0.067 0.000 0.273 82 N C 0.697 176.220 175.510 0.022 0.000 1.173 82 N CA 1.334 54.378 53.050 -0.009 0.000 0.967 82 N CB 1.000 39.482 38.487 -0.008 0.000 1.109 82 N HN 0.228 nan 8.380 nan 0.000 0.453 83 T N -1.001 113.575 114.554 0.037 0.000 3.009 83 T HA 0.276 4.666 4.350 0.067 0.000 0.267 83 T C 1.052 175.780 174.700 0.047 0.000 0.942 83 T CA 0.596 62.736 62.100 0.067 0.000 0.883 83 T CB -0.045 68.900 68.868 0.129 0.000 1.192 83 T HN 0.668 nan 8.240 nan 0.000 0.524 84 G N 1.382 110.202 108.800 0.032 0.000 2.176 84 G HA2 -0.221 3.779 3.960 0.067 0.000 0.253 84 G HA3 -0.221 3.779 3.960 0.067 0.000 0.253 84 G C 0.143 175.061 174.900 0.029 0.000 0.979 84 G CA 0.023 45.138 45.100 0.025 0.000 0.641 84 G HN 0.767 nan 8.290 nan 0.000 0.530 85 R N -0.252 120.272 120.500 0.041 0.000 2.668 85 R HA 0.727 5.108 4.340 0.067 0.000 0.279 85 R C 1.138 177.462 176.300 0.040 0.000 0.976 85 R CA -0.312 55.815 56.100 0.044 0.000 0.978 85 R CB 0.852 31.190 30.300 0.064 0.000 1.133 85 R HN 1.061 nan 8.270 nan 0.000 0.484 86 I N -0.364 120.229 120.570 0.037 0.000 2.815 86 I HA 0.393 4.604 4.170 0.067 0.000 0.291 86 I C 1.303 177.445 176.117 0.041 0.000 1.209 86 I CA 1.165 62.486 61.300 0.035 0.000 1.431 86 I CB 0.142 38.163 38.000 0.036 0.000 1.351 86 I HN 0.907 nan 8.210 nan 0.000 0.585 87 G N 3.243 112.063 108.800 0.033 0.000 2.176 87 G HA2 -0.243 3.757 3.960 0.067 0.000 0.232 87 G HA3 -0.243 3.757 3.960 0.067 0.000 0.232 87 G C 0.469 175.368 174.900 -0.002 0.000 0.986 87 G CA 0.294 45.412 45.100 0.030 0.000 0.643 87 G HN 0.771 nan 8.290 nan 0.000 0.522 88 D N 0.737 121.131 120.400 -0.010 0.000 2.182 88 D HA 0.322 5.002 4.640 0.067 0.000 0.201 88 D C 1.790 178.046 176.300 -0.073 0.000 0.986 88 D CA 2.718 56.693 54.000 -0.042 0.000 0.847 88 D CB -0.073 40.710 40.800 -0.028 0.000 0.942 88 D HN 1.719 nan 8.370 nan 0.000 0.467 89 G N -1.100 107.661 108.800 -0.065 0.000 2.331 89 G HA2 0.045 4.045 3.960 0.067 0.000 0.402 89 G HA3 0.045 4.045 3.960 0.067 0.000 0.402 89 G C -1.330 173.486 174.900 -0.141 0.000 1.275 89 G CA -0.813 44.230 45.100 -0.096 0.000 1.003 89 G HN -0.051 nan 8.290 nan 0.000 0.500 90 K N -0.509 119.749 120.400 -0.236 0.000 2.469 90 K HA 0.685 5.046 4.320 0.067 0.000 0.254 90 K C -0.828 175.435 176.600 -0.561 0.000 0.939 90 K CA -0.663 55.357 56.287 -0.446 0.000 0.812 90 K CB 2.280 34.380 32.500 -0.668 0.000 1.301 90 K HN 0.559 nan 8.250 nan 0.000 0.433 91 I N 2.567 122.798 120.570 -0.564 0.000 2.406 91 I HA 0.386 4.596 4.170 0.067 0.000 0.290 91 I C -0.917 174.913 176.117 -0.479 0.000 0.999 91 I CA -0.819 60.234 61.300 -0.413 0.000 1.124 91 I CB 0.783 38.680 38.000 -0.171 0.000 1.289 91 I HN 0.286 nan 8.210 nan 0.000 0.441 92 F N 5.486 125.438 119.950 0.003 0.000 2.467 92 F HA 0.498 5.070 4.527 0.076 0.000 0.336 92 F C -0.057 175.743 175.800 -0.001 0.000 1.123 92 F CA -1.053 56.947 58.000 -0.000 0.000 0.964 92 F CB 1.722 40.715 39.000 -0.012 0.000 1.136 92 F HN -0.026 nan 8.300 nan 0.000 0.447 93 V N 5.335 125.355 119.914 0.176 0.000 2.370 93 V HA 0.479 4.639 4.120 0.067 0.000 0.283 93 V C -0.225 175.879 176.094 0.018 0.000 1.023 93 V CA -0.534 61.806 62.300 0.067 0.000 0.857 93 V CB 1.132 32.974 31.823 0.032 0.000 0.985 93 V HN 0.487 nan 8.190 nan 0.000 0.443 94 L N 3.675 124.893 121.223 -0.009 0.000 2.313 94 L HA 0.630 5.010 4.340 0.067 0.000 0.268 94 L C 0.082 176.907 176.870 -0.075 0.000 1.010 94 L CA -0.399 54.420 54.840 -0.035 0.000 0.814 94 L CB 1.225 43.273 42.059 -0.018 0.000 1.304 94 L HN 0.462 nan 8.230 nan 0.000 0.441 95 D N 1.076 121.432 120.400 -0.073 0.000 2.210 95 D HA 0.459 5.139 4.640 0.067 0.000 0.249 95 D C -0.538 175.728 176.300 -0.056 0.000 1.062 95 D CA 0.027 53.978 54.000 -0.082 0.000 0.891 95 D CB 1.796 42.552 40.800 -0.073 0.000 1.186 95 D HN 0.242 nan 8.370 nan 0.000 0.432 96 I N 1.833 122.371 120.570 -0.054 0.000 2.339 96 I HA 0.207 4.417 4.170 0.067 0.000 0.290 96 I C 1.155 177.254 176.117 -0.031 0.000 0.994 96 I CA -0.513 60.766 61.300 -0.035 0.000 1.191 96 I CB 1.939 39.922 38.000 -0.028 0.000 1.343 96 I HN 0.406 nan 8.210 nan 0.000 0.458 97 A N 4.170 126.975 122.820 -0.025 0.000 1.930 97 A HA 0.017 4.377 4.320 0.067 0.000 0.215 97 A C 0.916 178.491 177.584 -0.016 0.000 1.176 97 A CA 0.932 52.957 52.037 -0.020 0.000 0.632 97 A CB 0.222 19.210 19.000 -0.018 0.000 0.819 97 A HN 0.606 nan 8.150 nan 0.000 0.445 98 Q N -2.313 117.479 119.800 -0.014 0.000 2.435 98 Q HA 0.621 5.001 4.340 0.067 0.000 0.282 98 Q C -1.692 174.303 176.000 -0.009 0.000 1.020 98 Q CA -0.338 55.459 55.803 -0.010 0.000 0.820 98 Q CB 1.698 30.431 28.738 -0.009 0.000 1.436 98 Q HN 1.603 nan 8.270 nan 0.000 0.395 99 A N 1.273 124.089 122.820 -0.007 0.000 2.539 99 A HA 0.924 5.284 4.320 0.067 0.000 0.296 99 A C -1.474 176.108 177.584 -0.004 0.000 1.073 99 A CA -0.406 51.628 52.037 -0.005 0.000 0.700 99 A CB 2.275 21.272 19.000 -0.004 0.000 1.296 99 A HN 1.153 nan 8.150 nan 0.000 0.405 100 V N 1.277 121.189 119.914 -0.003 0.000 2.733 100 V HA 0.487 4.647 4.120 0.067 0.000 0.306 100 V C -0.070 176.023 176.094 -0.002 0.000 1.084 100 V CA -0.643 61.655 62.300 -0.002 0.000 0.905 100 V CB 1.831 33.652 31.823 -0.003 0.000 1.010 100 V HN 0.978 nan 8.190 nan 0.000 0.424 101 R N 3.598 124.098 120.500 -0.001 0.000 2.248 101 R HA 0.443 4.823 4.340 0.067 0.000 0.328 101 R C 0.723 177.023 176.300 -0.001 0.000 1.067 101 R CA -0.289 55.811 56.100 -0.001 0.000 0.924 101 R CB 0.610 30.910 30.300 0.000 0.000 1.013 101 R HN 0.790 nan 8.270 nan 0.000 0.454 102 I N 3.734 124.303 120.570 -0.001 0.000 2.226 102 I HA -0.287 3.923 4.170 0.067 0.000 0.245 102 I C 2.465 178.582 176.117 -0.001 0.000 1.100 102 I CA 1.302 62.601 61.300 -0.002 0.000 1.374 102 I CB -0.215 37.784 38.000 -0.002 0.000 1.057 102 I HN 0.703 nan 8.210 nan 0.000 0.413 103 R N 0.657 121.156 120.500 -0.001 0.000 2.092 103 R HA -0.154 4.226 4.340 0.067 0.000 0.231 103 R C 2.145 178.445 176.300 -0.000 0.000 1.119 103 R CA 2.055 58.154 56.100 -0.001 0.000 0.970 103 R CB -0.059 30.241 30.300 -0.000 0.000 0.864 103 R HN 0.479 nan 8.270 nan 0.000 0.440 104 T N -5.115 109.438 114.554 -0.000 0.000 2.971 104 T HA 0.254 4.644 4.350 0.067 0.000 0.252 104 T C 1.296 175.995 174.700 -0.000 0.000 1.022 104 T CA 0.411 62.511 62.100 -0.000 0.000 0.980 104 T CB 0.892 69.760 68.868 0.000 0.000 1.044 104 T HN 0.350 nan 8.240 nan 0.000 0.501 105 G N 1.591 110.391 108.800 -0.001 0.000 2.162 105 G HA2 -0.254 3.746 3.960 0.067 0.000 0.260 105 G HA3 -0.254 3.746 3.960 0.067 0.000 0.260 105 G C -0.190 174.709 174.900 -0.001 0.000 0.976 105 G CA 0.197 45.297 45.100 -0.001 0.000 0.655 105 G HN 0.683 nan 8.290 nan 0.000 0.533 106 E N 1.176 121.376 120.200 -0.000 0.000 2.413 106 E HA 0.439 4.829 4.350 0.067 0.000 0.263 106 E C 0.904 177.504 176.600 -0.000 0.000 1.015 106 E CA 0.871 57.271 56.400 0.000 0.000 0.916 106 E CB 0.530 30.231 29.700 0.001 0.000 0.947 106 E HN 0.487 nan 8.360 nan 0.000 0.440 107 T N 0.909 115.463 114.554 -0.000 0.000 2.924 107 T HA 0.364 4.755 4.350 0.067 0.000 0.291 107 T C 0.345 175.045 174.700 -0.000 0.000 1.045 107 T CA -0.885 61.215 62.100 -0.001 0.000 1.015 107 T CB 1.399 70.266 68.868 -0.001 0.000 1.103 107 T HN 0.560 nan 8.240 nan 0.000 0.496 108 N N 0.964 119.663 118.700 -0.001 0.000 1.241 108 N HA -0.293 4.487 4.740 0.067 0.000 0.135 108 N C 1.576 177.087 175.510 0.002 0.000 0.723 108 N CA 2.833 55.883 53.050 -0.001 0.000 0.950 108 N CB -1.855 36.631 38.487 -0.001 0.000 1.215 108 N HN 1.079 nan 8.380 nan 0.000 0.520 109 T N -1.968 112.589 114.554 0.004 0.000 2.962 109 T HA -0.022 4.369 4.350 0.067 0.000 0.270 109 T C 1.391 176.095 174.700 0.007 0.000 1.088 109 T CA 1.827 63.931 62.100 0.007 0.000 1.127 109 T CB -0.216 68.658 68.868 0.010 0.000 0.883 109 T HN 0.478 nan 8.240 nan 0.000 0.493 110 E N 1.085 121.288 120.200 0.005 0.000 2.274 110 E HA 0.154 4.544 4.350 0.067 0.000 0.194 110 E C 2.318 178.920 176.600 0.004 0.000 0.996 110 E CA 0.663 57.066 56.400 0.004 0.000 0.840 110 E CB -0.152 29.550 29.700 0.003 0.000 0.772 110 E HN 0.726 nan 8.360 nan 0.000 0.491 111 A N 0.677 123.499 122.820 0.003 0.000 2.132 111 A HA 0.086 4.446 4.320 0.067 0.000 0.213 111 A C 1.208 178.794 177.584 0.003 0.000 1.154 111 A CA 0.097 52.135 52.037 0.002 0.000 0.753 111 A CB -0.022 18.979 19.000 0.001 0.000 0.826 111 A HN 0.029 nan 8.150 nan 0.000 0.469 112 L N 0.000 121.226 121.223 0.005 0.000 2.949 112 L HA 0.000 4.380 4.340 0.067 0.000 0.249 112 L CA 0.000 54.844 54.840 0.006 0.000 0.813 112 L CB 0.000 42.065 42.059 0.010 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502