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 2h4w_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI XXXXXAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA CRGDSPGVVW FKD 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.698 174.700 -0.003 0.000 1.109 125 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 125 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 126 S N 1.728 117.426 115.700 -0.004 0.000 2.593 126 S HA 0.070 4.540 4.470 0.000 0.000 0.217 126 S C 2.026 176.623 174.600 -0.006 0.000 0.966 126 S CA 0.925 59.122 58.200 -0.005 0.000 0.914 126 S CB -0.293 62.904 63.200 -0.005 0.000 0.776 126 S HN 1.050 nan 8.310 nan 0.000 0.523 127 S N 0.915 116.612 115.700 -0.005 0.000 2.481 127 S HA 0.243 4.713 4.470 0.000 0.000 0.231 127 S C 1.212 175.809 174.600 -0.007 0.000 0.996 127 S CA 0.178 58.375 58.200 -0.006 0.000 0.942 127 S CB -0.909 62.288 63.200 -0.005 0.000 0.768 127 S HN 0.654 nan 8.310 nan 0.000 0.520 128 G N 1.211 110.007 108.800 -0.006 0.000 2.621 128 G HA2 0.375 4.335 3.960 0.000 0.000 0.271 128 G HA3 0.375 4.335 3.960 0.000 0.000 0.271 128 G C 0.951 175.846 174.900 -0.009 0.000 1.236 128 G CA -0.012 45.083 45.100 -0.007 0.000 0.958 128 G HN 0.453 nan 8.290 nan 0.000 0.512 129 S N -1.142 114.552 115.700 -0.010 0.000 2.423 129 S HA -0.095 4.375 4.470 0.000 0.000 0.231 129 S C 1.577 176.171 174.600 -0.011 0.000 1.014 129 S CA 1.638 59.831 58.200 -0.011 0.000 0.965 129 S CB -0.116 63.075 63.200 -0.014 0.000 0.785 129 S HN 0.563 nan 8.310 nan 0.000 0.495 130 E N 1.530 121.724 120.200 -0.010 0.000 2.489 130 E HA 0.361 4.711 4.350 0.000 0.000 0.193 130 E C 1.597 178.192 176.600 -0.009 0.000 1.057 130 E CA 0.374 56.769 56.400 -0.009 0.000 0.866 130 E CB -0.426 29.271 29.700 -0.006 0.000 0.916 130 E HN 0.583 nan 8.360 nan 0.000 0.500 131 G N 2.031 110.825 108.800 -0.010 0.000 2.660 131 G HA2 -0.439 3.521 3.960 0.000 0.000 0.321 131 G HA3 -0.439 3.521 3.960 0.000 0.000 0.321 131 G C 0.792 175.687 174.900 -0.008 0.000 1.246 131 G CA 0.585 45.679 45.100 -0.010 0.000 1.000 131 G HN 0.349 nan 8.290 nan 0.000 0.550 132 N N 0.701 119.396 118.700 -0.010 0.000 2.314 132 N HA 0.196 4.936 4.740 0.000 0.000 0.200 132 N C 0.374 175.880 175.510 -0.007 0.000 1.135 132 N CA 0.411 53.457 53.050 -0.008 0.000 0.835 132 N CB 0.600 39.082 38.487 -0.009 0.000 0.989 132 N HN 0.329 nan 8.380 nan 0.000 0.478 133 V N 1.929 121.838 119.914 -0.007 0.000 2.455 133 V HA 0.073 4.193 4.120 0.000 0.000 0.273 133 V C 0.862 176.956 176.094 0.001 0.000 1.045 133 V CA -0.606 61.691 62.300 -0.004 0.000 0.976 133 V CB 0.855 32.675 31.823 -0.005 0.000 0.993 133 V HN -0.015 nan 8.190 nan 0.000 0.475 134 K N 3.874 124.277 120.400 0.004 0.000 2.451 134 K HA 0.138 4.458 4.320 0.000 0.000 0.280 134 K C -0.456 176.149 176.600 0.009 0.000 1.020 134 K CA -0.425 55.866 56.287 0.006 0.000 1.008 134 K CB 0.448 32.953 32.500 0.008 0.000 0.917 134 K HN 0.318 nan 8.250 nan 0.000 0.478 135 L N 2.910 124.137 121.223 0.008 0.000 2.371 135 L HA 0.071 4.411 4.340 0.000 0.000 0.272 135 L C -0.012 176.865 176.870 0.011 0.000 1.124 135 L CA 0.046 54.891 54.840 0.008 0.000 0.816 135 L CB 0.958 43.020 42.059 0.005 0.000 1.129 135 L HN 0.689 nan 8.230 nan 0.000 0.448 136 C N 4.012 123.321 119.300 0.014 0.000 2.349 136 C HA 0.524 4.984 4.460 0.000 0.000 0.348 136 C C 0.933 175.930 174.990 0.012 0.000 1.223 136 C CA -0.844 58.184 59.018 0.016 0.000 1.746 136 C CB -1.234 26.519 27.740 0.022 0.000 2.360 136 C HN 0.919 nan 8.230 nan 0.000 0.533 137 S N 5.219 120.925 115.700 0.011 0.000 2.600 137 S HA 0.243 4.713 4.470 0.000 0.000 0.265 137 S C 0.924 175.529 174.600 0.009 0.000 1.325 137 S CA -0.567 57.638 58.200 0.008 0.000 1.002 137 S CB 0.632 63.837 63.200 0.007 0.000 0.921 137 S HN 0.761 nan 8.310 nan 0.000 0.554 138 L N 0.680 121.907 121.223 0.007 0.000 2.141 138 L HA -0.040 4.300 4.340 0.000 0.000 0.209 138 L C 2.654 179.529 176.870 0.007 0.000 1.094 138 L CA 1.489 56.334 54.840 0.007 0.000 0.763 138 L CB -0.529 41.533 42.059 0.005 0.000 0.908 138 L HN 0.762 nan 8.230 nan 0.000 0.437 139 E N -0.626 119.578 120.200 0.007 0.000 2.106 139 E HA -0.252 4.098 4.350 0.000 0.000 0.192 139 E C 2.069 178.674 176.600 0.008 0.000 0.984 139 E CA 1.070 57.474 56.400 0.007 0.000 0.806 139 E CB 0.060 29.763 29.700 0.006 0.000 0.750 139 E HN 0.393 nan 8.360 nan 0.000 0.458 140 E N -0.083 120.123 120.200 0.010 0.000 2.152 140 E HA -0.098 4.252 4.350 0.000 0.000 0.192 140 E C 1.833 178.441 176.600 0.014 0.000 0.983 140 E CA 0.962 57.370 56.400 0.012 0.000 0.818 140 E CB -0.052 29.656 29.700 0.014 0.000 0.758 140 E HN 0.252 nan 8.360 nan 0.000 0.467 141 A N 0.531 123.360 122.820 0.014 0.000 1.898 141 A HA -0.186 4.134 4.320 0.000 0.000 0.216 141 A C 2.085 179.677 177.584 0.014 0.000 1.181 141 A CA 1.303 53.349 52.037 0.016 0.000 0.620 141 A CB -0.388 18.621 19.000 0.015 0.000 0.819 141 A HN 0.218 nan 8.150 nan 0.000 0.442 142 Q N -0.744 119.062 119.800 0.011 0.000 2.230 142 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 142 Q C 2.112 178.118 176.000 0.008 0.000 0.963 142 Q CA 0.815 56.624 55.803 0.009 0.000 0.866 142 Q CB -0.419 28.323 28.738 0.007 0.000 0.931 142 Q HN 0.620 nan 8.270 nan 0.000 0.452 143 R N 0.458 120.964 120.500 0.009 0.000 2.092 143 R HA 0.038 4.378 4.340 0.000 0.000 0.231 143 R C 0.959 177.265 176.300 0.010 0.000 1.119 143 R CA 0.336 56.442 56.100 0.009 0.000 0.970 143 R CB -0.078 30.227 30.300 0.009 0.000 0.864 143 R HN 0.192 nan 8.270 nan 0.000 0.440 151 E N 0.130 120.290 120.200 -0.066 0.000 2.995 151 E HA 0.414 4.764 4.350 0.000 0.000 0.203 151 E C -1.126 175.401 176.600 -0.122 0.000 0.980 151 E CA 0.055 56.395 56.400 -0.100 0.000 1.172 151 E CB 0.689 30.347 29.700 -0.070 0.000 1.088 151 E HN 0.603 nan 8.360 nan 0.000 0.463 152 I N 0.603 121.108 120.570 -0.109 0.000 2.569 152 I HA 0.252 4.422 4.170 0.000 0.000 0.296 152 I C -0.473 175.590 176.117 -0.089 0.000 1.028 152 I CA -1.093 60.163 61.300 -0.072 0.000 1.082 152 I CB 1.288 39.290 38.000 0.002 0.000 1.264 152 I HN -0.037 nan 8.210 nan 0.000 0.429 153 Y N 6.032 126.341 120.300 0.016 0.000 2.526 153 Y HA 0.143 4.693 4.550 0.000 0.000 0.330 153 Y C -1.617 174.294 175.900 0.019 0.000 1.156 153 Y CA -1.332 56.778 58.100 0.016 0.000 1.419 153 Y CB -0.155 38.317 38.460 0.020 0.000 1.250 153 Y HN 0.310 nan 8.280 nan 0.000 0.540 154 P HA 0.167 nan 4.420 nan 0.000 0.271 154 P C -0.872 176.487 177.300 0.097 0.000 1.216 154 P CA -0.205 62.955 63.100 0.100 0.000 0.776 154 P CB 0.811 32.555 31.700 0.073 0.000 0.881 155 I N -0.497 120.112 120.570 0.065 0.000 2.377 155 I HA 0.459 4.629 4.170 0.000 0.000 0.293 155 I C 0.453 176.585 176.117 0.025 0.000 0.987 155 I CA -1.152 60.176 61.300 0.046 0.000 1.185 155 I CB 0.938 38.962 38.000 0.041 0.000 1.341 155 I HN 0.142 nan 8.210 nan 0.000 0.455 156 M N 3.485 123.093 119.600 0.013 0.000 2.241 156 M HA 0.147 4.627 4.480 0.000 0.000 0.335 156 M C 0.334 176.629 176.300 -0.009 0.000 1.122 156 M CA -0.102 55.199 55.300 0.002 0.000 1.164 156 M CB 0.400 32.998 32.600 -0.004 0.000 1.459 156 M HN 0.665 nan 8.290 nan 0.000 0.461 157 D N 2.277 122.672 120.400 -0.008 0.000 2.533 157 D HA -0.077 4.563 4.640 0.000 0.000 0.236 157 D C 0.666 176.953 176.300 -0.022 0.000 1.137 157 D CA 0.657 54.650 54.000 -0.012 0.000 0.867 157 D CB 0.784 41.578 40.800 -0.010 0.000 1.170 157 D HN 0.543 nan 8.370 nan 0.000 0.474 158 K N 1.811 122.197 120.400 -0.024 0.000 2.152 158 K HA -0.172 4.148 4.320 0.000 0.000 0.206 158 K C 1.946 178.527 176.600 -0.032 0.000 1.048 158 K CA 1.412 57.679 56.287 -0.033 0.000 0.933 158 K CB 0.061 32.544 32.500 -0.029 0.000 0.721 158 K HN 0.462 nan 8.250 nan 0.000 0.447 159 S N -0.401 115.285 115.700 -0.023 0.000 2.402 159 S HA -0.102 4.368 4.470 0.000 0.000 0.229 159 S C 1.813 176.399 174.600 -0.023 0.000 1.021 159 S CA 1.393 59.580 58.200 -0.021 0.000 0.974 159 S CB -0.020 63.171 63.200 -0.016 0.000 0.800 159 S HN 0.368 nan 8.310 nan 0.000 0.484 160 S N 0.966 116.652 115.700 -0.023 0.000 2.559 160 S HA 0.242 4.712 4.470 0.000 0.000 0.226 160 S C 0.642 175.225 174.600 -0.028 0.000 1.030 160 S CA -0.826 57.361 58.200 -0.023 0.000 0.956 160 S CB -0.341 62.849 63.200 -0.017 0.000 0.900 160 S HN 0.721 nan 8.310 nan 0.000 0.510 161 R N 1.981 122.460 120.500 -0.035 0.000 2.594 161 R HA 0.385 4.725 4.340 0.000 0.000 0.272 161 R C -0.699 175.570 176.300 -0.053 0.000 1.074 161 R CA 0.446 56.521 56.100 -0.042 0.000 1.105 161 R CB -0.111 30.157 30.300 -0.052 0.000 1.008 161 R HN 0.160 nan 8.270 nan 0.000 0.472 162 T N 0.698 115.222 114.554 -0.050 0.000 3.390 162 T HA 0.300 4.650 4.350 0.000 0.000 0.351 162 T C -0.046 174.624 174.700 -0.049 0.000 1.759 162 T CA -0.915 61.153 62.100 -0.054 0.000 1.561 162 T CB 0.165 68.999 68.868 -0.057 0.000 1.011 162 T HN 0.560 nan 8.240 nan 0.000 0.689 163 R N 1.213 121.673 120.500 -0.068 0.000 2.537 163 R HA 0.464 4.804 4.340 0.000 0.000 0.280 163 R C -0.736 175.642 176.300 0.131 0.000 1.058 163 R CA -0.496 55.589 56.100 -0.025 0.000 1.057 163 R CB 0.402 30.467 30.300 -0.392 0.000 0.973 163 R HN 0.328 nan 8.270 nan 0.000 0.438 164 L N 1.831 123.234 121.223 0.301 0.000 2.362 164 L HA 0.654 4.995 4.340 0.000 0.000 0.271 164 L C -0.664 176.563 176.870 0.595 0.000 1.002 164 L CA -0.263 54.778 54.840 0.336 0.000 0.818 164 L CB 2.017 44.084 42.059 0.014 0.000 1.298 164 L HN 0.803 nan 8.230 nan 0.000 0.420 165 A N 2.941 126.030 122.820 0.449 0.000 2.498 165 A HA 0.868 5.188 4.320 0.000 0.000 0.298 165 A C -1.976 175.588 177.584 -0.033 0.000 1.075 165 A CA -0.484 51.688 52.037 0.223 0.000 0.714 165 A CB 1.771 20.786 19.000 0.025 0.000 1.299 165 A HN 0.578 nan 8.150 nan 0.000 0.407 166 L N 1.628 122.613 121.223 -0.396 0.000 2.385 166 L HA 0.769 5.109 4.340 0.000 0.000 0.273 166 L C -1.466 175.127 176.870 -0.461 0.000 0.990 166 L CA -0.245 54.260 54.840 -0.558 0.000 0.821 166 L CB 1.362 42.753 42.059 -1.113 0.000 1.279 166 L HN 0.590 nan 8.230 nan 0.000 0.412 167 I N 6.242 126.607 120.570 -0.341 0.000 2.389 167 I HA 0.422 4.592 4.170 0.000 0.000 0.288 167 I C -0.677 175.258 176.117 -0.303 0.000 0.999 167 I CA -0.358 60.751 61.300 -0.319 0.000 1.129 167 I CB 1.614 39.496 38.000 -0.197 0.000 1.288 167 I HN 0.502 nan 8.210 nan 0.000 0.444 168 I N 6.212 126.554 120.570 -0.380 0.000 2.330 168 I HA 0.314 4.484 4.170 0.000 0.000 0.289 168 I C -0.584 175.467 176.117 -0.111 0.000 1.001 168 I CA -0.385 60.782 61.300 -0.222 0.000 1.193 168 I CB 1.582 39.468 38.000 -0.189 0.000 1.345 168 I HN 0.543 nan 8.210 nan 0.000 0.461 169 C N 6.558 125.813 119.300 -0.076 0.000 2.364 169 C HA 0.446 4.906 4.460 0.000 0.000 0.324 169 C C -0.430 174.523 174.990 -0.061 0.000 1.234 169 C CA -0.624 58.367 59.018 -0.045 0.000 1.417 169 C CB 0.237 27.944 27.740 -0.055 0.000 2.101 169 C HN 0.800 nan 8.230 nan 0.000 0.466 170 N N 3.676 122.352 118.700 -0.040 0.000 2.437 170 N HA 0.275 5.015 4.740 0.000 0.000 0.259 170 N C 0.421 175.807 175.510 -0.207 0.000 0.983 170 N CA -0.099 52.828 53.050 -0.206 0.000 0.937 170 N CB 1.540 39.911 38.487 -0.193 0.000 1.122 170 N HN 0.901 nan 8.380 nan 0.000 0.499 171 E N 2.196 122.217 120.200 -0.298 0.000 2.332 171 E HA 0.049 4.399 4.350 0.000 0.000 0.202 171 E C -0.311 176.219 176.600 -0.117 0.000 0.877 171 E CA 0.212 56.557 56.400 -0.093 0.000 0.979 171 E CB 0.440 30.110 29.700 -0.050 0.000 0.969 171 E HN 0.393 nan 8.360 nan 0.000 0.495 172 E N 0.168 120.171 120.200 -0.329 0.000 2.133 172 E HA 0.373 4.723 4.350 0.000 0.000 0.274 172 E C -1.590 174.792 176.600 -0.364 0.000 0.930 172 E CA -0.431 55.859 56.400 -0.183 0.000 0.770 172 E CB 0.752 30.390 29.700 -0.104 0.000 1.104 172 E HN 0.079 nan 8.360 nan 0.000 0.403 173 F N 1.819 121.812 119.950 0.071 0.000 2.579 173 F HA 0.297 4.824 4.527 -0.000 0.000 0.324 173 F C 1.051 176.885 175.800 0.057 0.000 1.058 173 F CA -0.806 57.243 58.000 0.082 0.000 0.944 173 F CB 1.611 40.690 39.000 0.132 0.000 1.245 173 F HN 0.400 nan 8.300 nan 0.000 0.477 174 D N -0.120 120.426 120.400 0.244 0.000 2.149 174 D HA -0.055 4.585 4.640 0.000 0.000 0.201 174 D C 1.430 177.797 176.300 0.112 0.000 0.972 174 D CA 1.438 55.520 54.000 0.136 0.000 0.835 174 D CB 0.156 41.015 40.800 0.099 0.000 0.966 174 D HN 0.374 nan 8.370 nan 0.000 0.476 175 S N -0.896 114.877 115.700 0.122 0.000 2.631 175 S HA 0.239 4.709 4.470 0.000 0.000 0.246 175 S C 0.848 175.450 174.600 0.003 0.000 1.068 175 S CA -0.411 57.814 58.200 0.041 0.000 0.995 175 S CB 1.238 64.432 63.200 -0.009 0.000 0.944 175 S HN 0.157 nan 8.310 nan 0.000 0.529 176 I N 1.422 121.991 120.570 -0.001 0.000 2.566 176 I HA 0.513 4.683 4.170 0.000 0.000 0.303 176 I C -2.884 173.206 176.117 -0.045 0.000 0.983 176 I CA -2.850 58.347 61.300 -0.173 0.000 1.235 176 I CB 0.110 37.806 38.000 -0.507 0.000 1.386 176 I HN -0.200 nan 8.210 nan 0.000 0.494 177 P HA 0.068 nan 4.420 nan 0.000 0.269 177 P C -0.592 176.873 177.300 0.275 0.000 1.217 177 P CA -0.383 62.777 63.100 0.100 0.000 0.783 177 P CB 0.445 32.182 31.700 0.062 0.000 0.898 178 R N 2.322 122.961 120.500 0.232 0.000 2.489 178 R HA 0.054 4.394 4.340 0.000 0.000 0.287 178 R C 0.150 176.572 176.300 0.204 0.000 1.053 178 R CA 0.041 56.290 56.100 0.249 0.000 1.036 178 R CB 0.178 30.566 30.300 0.146 0.000 0.966 178 R HN 0.400 nan 8.270 nan 0.000 0.432 179 R N 3.022 123.648 120.500 0.209 0.000 3.701 179 R HA 0.071 4.411 4.340 0.000 0.000 0.210 179 R C -0.338 175.992 176.300 0.052 0.000 1.598 179 R CA -0.033 56.115 56.100 0.079 0.000 1.427 179 R CB 0.291 30.613 30.300 0.038 0.000 1.339 179 R HN 0.552 nan 8.270 nan 0.000 0.720 180 T N 0.439 115.024 114.554 0.051 0.000 2.902 180 T HA 0.151 4.501 4.350 0.000 0.000 0.301 180 T C 1.421 176.132 174.700 0.018 0.000 1.012 180 T CA 0.997 63.117 62.100 0.033 0.000 1.151 180 T CB 1.131 70.019 68.868 0.034 0.000 0.946 180 T HN 0.825 nan 8.240 nan 0.000 0.542 181 G N 1.825 110.632 108.800 0.011 0.000 2.194 181 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 181 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 181 G C 1.154 176.052 174.900 -0.003 0.000 0.987 181 G CA 0.188 45.290 45.100 0.003 0.000 0.635 181 G HN 1.022 nan 8.290 nan 0.000 0.520 182 A N 0.195 123.014 122.820 -0.002 0.000 1.978 182 A HA 0.118 4.439 4.320 0.000 0.000 0.220 182 A C 1.944 179.518 177.584 -0.017 0.000 1.170 182 A CA 2.429 54.461 52.037 -0.010 0.000 0.636 182 A CB -0.327 18.669 19.000 -0.006 0.000 0.810 182 A HN 0.578 nan 8.150 nan 0.000 0.448 183 E N -0.241 119.950 120.200 -0.015 0.000 2.153 183 E HA -0.106 4.244 4.350 0.000 0.000 0.194 183 E C 1.890 178.478 176.600 -0.019 0.000 0.988 183 E CA 1.207 57.596 56.400 -0.019 0.000 0.811 183 E CB -0.364 29.327 29.700 -0.015 0.000 0.746 183 E HN 0.313 nan 8.360 nan 0.000 0.466 184 V N 1.303 121.208 119.914 -0.015 0.000 2.343 184 V HA -0.244 3.876 4.120 0.000 0.000 0.247 184 V C 1.604 177.686 176.094 -0.020 0.000 1.051 184 V CA 2.072 64.363 62.300 -0.015 0.000 1.036 184 V CB -0.483 31.334 31.823 -0.010 0.000 0.654 184 V HN 0.269 nan 8.190 nan 0.000 0.451 185 D N 0.039 120.427 120.400 -0.020 0.000 2.117 185 D HA -0.112 4.528 4.640 0.000 0.000 0.197 185 D C 2.098 178.377 176.300 -0.036 0.000 0.987 185 D CA 1.322 55.307 54.000 -0.025 0.000 0.829 185 D CB -0.154 40.633 40.800 -0.021 0.000 0.961 185 D HN 0.399 nan 8.370 nan 0.000 0.460 186 I N 1.028 121.575 120.570 -0.037 0.000 2.179 186 I HA -0.253 3.917 4.170 0.000 0.000 0.242 186 I C 2.390 178.479 176.117 -0.046 0.000 1.088 186 I CA 1.120 62.392 61.300 -0.047 0.000 1.357 186 I CB -0.413 37.560 38.000 -0.046 0.000 1.051 186 I HN -0.027 nan 8.210 nan 0.000 0.409 187 T N 0.440 114.972 114.554 -0.036 0.000 2.652 187 T HA -0.151 4.199 4.350 0.000 0.000 0.267 187 T C 1.907 176.585 174.700 -0.036 0.000 1.039 187 T CA 1.652 63.733 62.100 -0.033 0.000 1.153 187 T CB -0.840 68.013 68.868 -0.025 0.000 0.863 187 T HN 0.590 nan 8.240 nan 0.000 0.428 188 G N 1.504 110.283 108.800 -0.035 0.000 2.421 188 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 188 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 188 G C 1.550 176.418 174.900 -0.052 0.000 1.171 188 G CA 0.785 45.862 45.100 -0.038 0.000 0.775 188 G HN 0.266 nan 8.290 nan 0.000 0.543 189 M N 0.768 120.331 119.600 -0.061 0.000 2.132 189 M HA -0.016 4.464 4.480 0.000 0.000 0.263 189 M C 2.732 178.973 176.300 -0.098 0.000 1.065 189 M CA 1.336 56.585 55.300 -0.086 0.000 1.122 189 M CB -1.659 30.890 32.600 -0.085 0.000 1.365 189 M HN 0.159 nan 8.290 nan 0.000 0.411 190 T N 0.972 115.480 114.554 -0.078 0.000 2.652 190 T HA -0.147 4.204 4.350 0.000 0.000 0.267 190 T C 1.909 176.574 174.700 -0.057 0.000 1.039 190 T CA 1.339 63.398 62.100 -0.068 0.000 1.153 190 T CB -0.075 68.761 68.868 -0.053 0.000 0.863 190 T HN 0.192 nan 8.240 nan 0.000 0.428 191 M N 0.564 120.135 119.600 -0.050 0.000 2.132 191 M HA 0.085 4.565 4.480 0.000 0.000 0.263 191 M C 2.339 178.611 176.300 -0.048 0.000 1.065 191 M CA 1.028 56.304 55.300 -0.040 0.000 1.122 191 M CB -1.504 31.076 32.600 -0.032 0.000 1.365 191 M HN 0.220 nan 8.290 nan 0.000 0.411 192 L N 0.599 121.781 121.223 -0.068 0.000 2.017 192 L HA -0.143 4.197 4.340 0.000 0.000 0.208 192 L C 2.148 178.949 176.870 -0.115 0.000 1.073 192 L CA 1.716 56.504 54.840 -0.087 0.000 0.745 192 L CB -0.665 41.331 42.059 -0.105 0.000 0.894 192 L HN 0.221 nan 8.230 nan 0.000 0.432 193 L N -1.016 120.113 121.223 -0.156 0.000 2.141 193 L HA -0.178 4.162 4.340 0.000 0.000 0.209 193 L C 2.648 179.537 176.870 0.031 0.000 1.094 193 L CA 1.065 55.799 54.840 -0.177 0.000 0.763 193 L CB -0.605 41.293 42.059 -0.268 0.000 0.908 193 L HN 0.422 nan 8.230 nan 0.000 0.437 194 Q N -0.164 119.639 119.800 0.005 0.000 2.079 194 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 194 Q C 1.958 177.965 176.000 0.012 0.000 0.974 194 Q CA 1.132 56.949 55.803 0.024 0.000 0.840 194 Q CB -0.082 28.656 28.738 0.001 0.000 0.898 194 Q HN 0.528 nan 8.270 nan 0.000 0.430 195 N N 0.794 119.491 118.700 -0.005 0.000 2.205 195 N HA -0.126 4.614 4.740 0.000 0.000 0.186 195 N C 1.568 177.079 175.510 0.002 0.000 1.015 195 N CA 1.025 54.070 53.050 -0.009 0.000 0.862 195 N CB -0.102 38.374 38.487 -0.019 0.000 0.986 195 N HN 0.246 nan 8.380 nan 0.000 0.429 196 L N -0.760 120.480 121.223 0.028 0.000 2.591 196 L HA 0.181 4.521 4.340 0.000 0.000 0.228 196 L C 1.117 177.995 176.870 0.013 0.000 1.133 196 L CA 0.286 55.168 54.840 0.070 0.000 0.880 196 L CB -0.067 42.064 42.059 0.119 0.000 1.033 196 L HN 0.230 nan 8.230 nan 0.000 0.450 197 G N -1.466 107.318 108.800 -0.026 0.000 2.148 197 G HA2 -0.254 3.706 3.960 0.000 0.000 0.203 197 G HA3 -0.254 3.706 3.960 0.000 0.000 0.203 197 G C -0.243 174.492 174.900 -0.275 0.000 0.993 197 G CA -0.682 44.317 45.100 -0.169 0.000 0.661 197 G HN 0.185 nan 8.290 nan 0.000 0.518 198 Y N 0.878 121.167 120.300 -0.019 0.000 2.361 198 Y HA 0.685 5.235 4.550 0.000 0.000 0.332 198 Y C 0.858 176.758 175.900 0.001 0.000 1.101 198 Y CA -0.443 57.663 58.100 0.010 0.000 1.137 198 Y CB 1.950 40.422 38.460 0.020 0.000 1.207 198 Y HN 0.102 nan 8.280 nan 0.000 0.463 199 S N 2.367 118.159 115.700 0.154 0.000 2.439 199 S HA 0.450 4.920 4.470 0.000 0.000 0.282 199 S C -0.855 173.818 174.600 0.120 0.000 1.170 199 S CA -0.646 57.611 58.200 0.096 0.000 1.054 199 S CB -0.256 62.976 63.200 0.054 0.000 0.956 199 S HN 0.440 nan 8.310 nan 0.000 0.490 200 V N 6.063 126.018 119.914 0.069 0.000 2.370 200 V HA 0.345 4.465 4.120 0.000 0.000 0.279 200 V C -0.319 175.782 176.094 0.013 0.000 1.029 200 V CA -0.920 61.401 62.300 0.034 0.000 0.870 200 V CB 1.375 33.192 31.823 -0.010 0.000 0.984 200 V HN 0.765 nan 8.190 nan 0.000 0.451 201 D N 3.855 124.259 120.400 0.006 0.000 2.249 201 D HA 0.422 5.062 4.640 0.000 0.000 0.246 201 D C -0.375 175.879 176.300 -0.077 0.000 1.114 201 D CA -0.065 53.925 54.000 -0.016 0.000 0.854 201 D CB 2.185 42.999 40.800 0.023 0.000 1.132 201 D HN 0.267 nan 8.370 nan 0.000 0.461 202 V N 3.826 123.702 119.914 -0.064 0.000 2.384 202 V HA 0.289 4.409 4.120 0.000 0.000 0.287 202 V C 0.164 176.214 176.094 -0.073 0.000 1.020 202 V CA -0.704 61.546 62.300 -0.083 0.000 0.850 202 V CB 1.447 33.229 31.823 -0.068 0.000 0.987 202 V HN 0.260 nan 8.190 nan 0.000 0.436 203 K N 4.392 124.736 120.400 -0.092 0.000 2.345 203 K HA 0.643 4.963 4.320 0.000 0.000 0.255 203 K C -0.897 175.659 176.600 -0.074 0.000 0.934 203 K CA -0.695 55.549 56.287 -0.071 0.000 0.801 203 K CB 2.908 35.369 32.500 -0.065 0.000 1.137 203 K HN 0.552 nan 8.250 nan 0.000 0.424 204 K N 1.795 122.156 120.400 -0.065 0.000 2.316 204 K HA 0.318 4.638 4.320 0.000 0.000 0.251 204 K C -0.626 175.921 176.600 -0.089 0.000 0.934 204 K CA -0.877 55.363 56.287 -0.078 0.000 0.802 204 K CB 1.333 33.788 32.500 -0.075 0.000 1.171 204 K HN 0.539 nan 8.250 nan 0.000 0.426 205 N N 1.707 120.328 118.700 -0.132 0.000 2.648 205 N HA -0.191 4.549 4.740 0.000 0.000 0.265 205 N C -1.258 174.187 175.510 -0.109 0.000 1.100 205 N CA 0.818 53.759 53.050 -0.181 0.000 0.715 205 N CB -1.196 37.183 38.487 -0.180 0.000 0.881 205 N HN 0.475 nan 8.380 nan 0.000 0.548 206 L N -0.043 121.137 121.223 -0.071 0.000 2.342 206 L HA 0.514 4.854 4.340 0.000 0.000 0.271 206 L C 1.311 178.190 176.870 0.016 0.000 1.008 206 L CA -0.952 53.878 54.840 -0.017 0.000 0.818 206 L CB 1.806 43.869 42.059 0.006 0.000 1.296 206 L HN 0.244 nan 8.230 nan 0.000 0.427 207 T N -1.344 113.229 114.554 0.032 0.000 2.813 207 T HA 0.257 4.607 4.350 0.000 0.000 0.297 207 T C 1.273 176.012 174.700 0.064 0.000 1.036 207 T CA -0.023 62.113 62.100 0.059 0.000 1.044 207 T CB 1.299 70.198 68.868 0.052 0.000 0.993 207 T HN 0.675 nan 8.240 nan 0.000 0.535 208 A N 0.911 123.774 122.820 0.072 0.000 1.940 208 A HA -0.081 4.239 4.320 0.000 0.000 0.219 208 A C 2.693 180.310 177.584 0.054 0.000 1.176 208 A CA 2.219 54.292 52.037 0.060 0.000 0.631 208 A CB -1.460 17.571 19.000 0.051 0.000 0.814 208 A HN 0.888 nan 8.150 nan 0.000 0.446 209 S N -0.597 115.132 115.700 0.049 0.000 2.382 209 S HA -0.168 4.302 4.470 0.000 0.000 0.228 209 S C 1.663 176.289 174.600 0.044 0.000 1.027 209 S CA 1.586 59.812 58.200 0.043 0.000 0.991 209 S CB -0.469 62.753 63.200 0.037 0.000 0.823 209 S HN 0.591 nan 8.310 nan 0.000 0.469 210 D N 0.867 121.292 120.400 0.043 0.000 2.149 210 D HA -0.021 4.619 4.640 0.000 0.000 0.201 210 D C 1.994 178.327 176.300 0.053 0.000 0.972 210 D CA 0.938 54.962 54.000 0.039 0.000 0.835 210 D CB -0.291 40.526 40.800 0.028 0.000 0.966 210 D HN 0.454 nan 8.370 nan 0.000 0.476 211 M N 0.396 120.038 119.600 0.070 0.000 2.080 211 M HA -0.146 4.334 4.480 0.000 0.000 0.260 211 M C 2.245 178.613 176.300 0.113 0.000 1.068 211 M CA 1.298 56.662 55.300 0.107 0.000 1.109 211 M CB -0.493 32.190 32.600 0.139 0.000 1.342 211 M HN -0.045 nan 8.290 nan 0.000 0.405 212 T N 0.126 114.732 114.554 0.087 0.000 2.684 212 T HA -0.147 4.203 4.350 0.000 0.000 0.267 212 T C 1.752 176.501 174.700 0.083 0.000 1.036 212 T CA 2.041 64.190 62.100 0.081 0.000 1.148 212 T CB -0.486 68.417 68.868 0.059 0.000 0.863 212 T HN 0.427 nan 8.240 nan 0.000 0.436 213 T N 1.967 116.561 114.554 0.065 0.000 2.746 213 T HA -0.088 4.262 4.350 0.000 0.000 0.267 213 T C 1.992 176.735 174.700 0.072 0.000 1.039 213 T CA 0.953 63.086 62.100 0.055 0.000 1.142 213 T CB -0.205 68.685 68.868 0.036 0.000 0.866 213 T HN 0.309 nan 8.240 nan 0.000 0.444 214 E N 0.756 121.003 120.200 0.079 0.000 2.072 214 E HA -0.015 4.335 4.350 0.000 0.000 0.191 214 E C 2.212 178.900 176.600 0.147 0.000 0.985 214 E CA 0.565 57.019 56.400 0.090 0.000 0.801 214 E CB -0.438 29.294 29.700 0.053 0.000 0.750 214 E HN 0.261 nan 8.360 nan 0.000 0.452 215 L N 1.307 122.624 121.223 0.158 0.000 2.046 215 L HA -0.144 4.196 4.340 0.000 0.000 0.208 215 L C 2.281 179.303 176.870 0.254 0.000 1.077 215 L CA 1.665 56.636 54.840 0.217 0.000 0.747 215 L CB -0.793 41.387 42.059 0.202 0.000 0.896 215 L HN 0.122 nan 8.230 nan 0.000 0.432 216 E N -1.094 119.221 120.200 0.193 0.000 2.110 216 E HA -0.206 4.144 4.350 0.000 0.000 0.193 216 E C 2.183 178.932 176.600 0.247 0.000 0.988 216 E CA 1.197 57.722 56.400 0.209 0.000 0.804 216 E CB -0.040 29.730 29.700 0.116 0.000 0.745 216 E HN 0.499 nan 8.360 nan 0.000 0.458 217 A N 0.115 123.037 122.820 0.169 0.000 1.930 217 A HA -0.157 4.163 4.320 0.000 0.000 0.217 217 A C 1.974 179.702 177.584 0.241 0.000 1.175 217 A CA 1.065 53.191 52.037 0.148 0.000 0.627 217 A CB -0.737 18.324 19.000 0.101 0.000 0.815 217 A HN 0.459 nan 8.150 nan 0.000 0.443 218 F N 1.041 121.071 119.950 0.134 0.000 2.134 218 F HA -0.041 4.486 4.527 0.000 0.000 0.299 218 F C 2.455 178.413 175.800 0.263 0.000 1.097 218 F CA 1.089 59.190 58.000 0.168 0.000 1.264 218 F CB -0.363 38.721 39.000 0.139 0.000 1.001 218 F HN 0.230 nan 8.300 nan 0.000 0.479 219 A N -1.307 121.661 122.820 0.246 0.000 2.067 219 A HA -0.195 4.125 4.320 0.000 0.000 0.219 219 A C 1.444 179.036 177.584 0.014 0.000 1.158 219 A CA 1.751 53.833 52.037 0.076 0.000 0.661 219 A CB -1.098 17.962 19.000 0.101 0.000 0.801 219 A HN 0.603 nan 8.150 nan 0.000 0.452 220 H N -0.900 118.193 119.070 0.038 0.000 2.539 220 H HA 0.193 4.749 4.556 0.000 0.000 0.269 220 H C 0.342 175.667 175.328 -0.005 0.000 0.980 220 H CA -0.175 55.885 56.048 0.021 0.000 1.152 220 H CB 0.232 30.008 29.762 0.024 0.000 1.407 220 H HN 0.152 nan 8.280 nan 0.000 0.564 221 R N 2.077 122.603 120.500 0.043 0.000 2.522 221 R HA -0.020 4.320 4.340 0.000 0.000 0.284 221 R C -1.638 174.594 176.300 -0.114 0.000 1.032 221 R CA -1.039 54.999 56.100 -0.103 0.000 1.049 221 R CB 0.147 30.233 30.300 -0.357 0.000 0.956 221 R HN 0.308 nan 8.270 nan 0.000 0.422 222 P HA -0.083 nan 4.420 nan 0.000 0.223 222 P C 0.240 177.486 177.300 -0.091 0.000 1.151 222 P CA 0.975 64.039 63.100 -0.060 0.000 0.787 222 P CB 0.406 32.082 31.700 -0.039 0.000 0.788 223 E N -1.031 119.065 120.200 -0.173 0.000 2.204 223 E HA -0.174 4.176 4.350 0.000 0.000 0.194 223 E C 2.019 178.525 176.600 -0.157 0.000 0.989 223 E CA 0.766 57.060 56.400 -0.177 0.000 0.824 223 E CB -0.640 28.929 29.700 -0.219 0.000 0.756 223 E HN 0.403 nan 8.360 nan 0.000 0.477 224 H N 0.491 119.492 119.070 -0.115 0.000 2.422 224 H HA -0.063 4.493 4.556 0.000 0.000 0.298 224 H C 1.894 177.178 175.328 -0.073 0.000 1.098 224 H CA 1.042 57.022 56.048 -0.114 0.000 1.315 224 H CB 0.083 29.741 29.762 -0.174 0.000 1.382 224 H HN 0.083 nan 8.280 nan 0.000 0.523 225 K N 0.736 121.162 120.400 0.044 0.000 2.097 225 K HA -0.088 4.232 4.320 0.000 0.000 0.206 225 K C 0.927 177.531 176.600 0.007 0.000 1.049 225 K CA 1.682 57.978 56.287 0.014 0.000 0.933 225 K CB 0.131 32.630 32.500 -0.003 0.000 0.717 225 K HN 0.368 nan 8.250 nan 0.000 0.442 226 T N -1.481 113.071 114.554 -0.003 0.000 3.264 226 T HA 0.175 4.525 4.350 0.000 0.000 0.257 226 T C 0.162 174.858 174.700 -0.005 0.000 0.976 226 T CA -0.576 61.520 62.100 -0.008 0.000 0.908 226 T CB 0.471 69.328 68.868 -0.019 0.000 1.082 226 T HN -0.070 nan 8.240 nan 0.000 0.567 227 S N 1.242 116.953 115.700 0.018 0.000 2.600 227 S HA 0.490 4.960 4.470 0.000 0.000 0.300 227 S C -0.142 174.482 174.600 0.041 0.000 1.087 227 S CA -0.649 57.572 58.200 0.035 0.000 0.965 227 S CB 1.478 64.734 63.200 0.095 0.000 1.089 227 S HN 0.420 nan 8.310 nan 0.000 0.496 228 D N 0.496 120.919 120.400 0.039 0.000 2.398 228 D HA 0.247 4.887 4.640 0.000 0.000 0.210 228 D C 0.279 176.600 176.300 0.034 0.000 1.094 228 D CA 0.115 54.136 54.000 0.035 0.000 0.839 228 D CB 0.080 40.899 40.800 0.031 0.000 0.963 228 D HN 0.484 nan 8.370 nan 0.000 0.506 229 S N -2.505 113.250 115.700 0.091 0.000 2.656 229 S HA 0.597 5.067 4.470 0.000 0.000 0.265 229 S C -0.969 173.786 174.600 0.258 0.000 1.110 229 S CA -0.805 57.456 58.200 0.101 0.000 0.821 229 S CB 1.891 65.181 63.200 0.150 0.000 1.099 229 S HN 0.047 nan 8.310 nan 0.000 0.471 230 T N 0.011 114.646 114.554 0.136 0.000 2.853 230 T HA 0.706 5.056 4.350 0.000 0.000 0.311 230 T C -2.225 172.413 174.700 -0.104 0.000 1.307 230 T CA -0.464 61.763 62.100 0.211 0.000 1.019 230 T CB 0.938 69.961 68.868 0.258 0.000 1.264 230 T HN 0.507 nan 8.240 nan 0.000 0.497 231 F N 2.676 122.519 119.950 -0.178 0.000 2.520 231 F HA 0.721 5.248 4.527 0.000 0.000 0.322 231 F C -0.648 175.025 175.800 -0.212 0.000 1.103 231 F CA -0.978 56.870 58.000 -0.254 0.000 0.926 231 F CB 1.811 40.548 39.000 -0.438 0.000 1.154 231 F HN 0.201 nan 8.300 nan 0.000 0.453 232 L N 4.508 125.693 121.223 -0.063 0.000 2.356 232 L HA 0.627 4.967 4.340 0.000 0.000 0.277 232 L C -0.841 175.912 176.870 -0.196 0.000 0.996 232 L CA -0.787 53.922 54.840 -0.218 0.000 0.822 232 L CB 1.590 43.598 42.059 -0.085 0.000 1.256 232 L HN 0.263 nan 8.230 nan 0.000 0.413 233 V N 3.948 123.614 119.914 -0.413 0.000 2.487 233 V HA 0.526 4.647 4.120 0.000 0.000 0.298 233 V C -0.689 175.113 176.094 -0.487 0.000 1.028 233 V CA -0.554 61.588 62.300 -0.264 0.000 0.860 233 V CB 1.798 33.525 31.823 -0.159 0.000 0.991 233 V HN 0.411 nan 8.190 nan 0.000 0.427 234 F N 4.612 124.540 119.950 -0.037 0.000 2.493 234 F HA 0.756 5.283 4.527 0.000 0.000 0.329 234 F C 0.101 175.893 175.800 -0.014 0.000 1.126 234 F CA -0.633 57.351 58.000 -0.027 0.000 0.937 234 F CB 1.961 40.951 39.000 -0.016 0.000 1.146 234 F HN 0.252 nan 8.300 nan 0.000 0.442 235 M N 3.631 123.309 119.600 0.129 0.000 2.165 235 M HA 0.535 5.015 4.480 0.000 0.000 0.283 235 M C -0.580 175.776 176.300 0.093 0.000 0.978 235 M CA -0.252 55.095 55.300 0.078 0.000 0.948 235 M CB 2.176 34.788 32.600 0.021 0.000 1.599 235 M HN 0.624 nan 8.290 nan 0.000 0.450 236 S N 0.063 115.822 115.700 0.097 0.000 2.683 236 S HA 0.484 4.954 4.470 0.000 0.000 0.269 236 S C -1.403 173.213 174.600 0.026 0.000 1.165 236 S CA -0.773 57.523 58.200 0.160 0.000 0.840 236 S CB 1.293 64.644 63.200 0.253 0.000 1.169 236 S HN 0.749 nan 8.310 nan 0.000 0.490 237 H N 0.190 119.285 119.070 0.042 0.000 2.690 237 H HA 0.517 5.073 4.556 0.000 0.000 0.365 237 H C 0.571 175.842 175.328 -0.095 0.000 1.142 237 H CA 1.001 56.965 56.048 -0.139 0.000 1.417 237 H CB 0.776 30.291 29.762 -0.412 0.000 1.446 237 H HN 0.804 nan 8.280 nan 0.000 0.599 238 G N 0.859 109.685 108.800 0.045 0.000 2.696 238 G HA2 0.525 4.485 3.960 0.000 0.000 0.295 238 G HA3 0.525 4.485 3.960 0.000 0.000 0.295 238 G C -0.682 174.188 174.900 -0.051 0.000 1.398 238 G CA -0.667 44.415 45.100 -0.029 0.000 0.920 238 G HN 0.635 nan 8.290 nan 0.000 0.492 239 I N -1.757 118.765 120.570 -0.081 0.000 3.522 239 I HA 0.742 4.912 4.170 0.000 0.000 0.292 239 I C 1.615 177.707 176.117 -0.042 0.000 1.147 239 I CA -1.322 59.945 61.300 -0.055 0.000 1.032 239 I CB 1.619 39.585 38.000 -0.055 0.000 1.337 239 I HN 0.480 nan 8.210 nan 0.000 0.496 240 R N 0.929 121.412 120.500 -0.029 0.000 2.091 240 R HA -0.153 4.187 4.340 0.000 0.000 0.238 240 R C 1.683 177.963 176.300 -0.033 0.000 1.136 240 R CA 2.161 58.245 56.100 -0.026 0.000 0.959 240 R CB -0.589 29.701 30.300 -0.018 0.000 0.856 240 R HN 0.778 nan 8.270 nan 0.000 0.437 241 E N -1.152 119.028 120.200 -0.034 0.000 2.106 241 E HA 0.159 4.509 4.350 0.000 0.000 0.192 241 E C 0.739 177.309 176.600 -0.050 0.000 0.984 241 E CA 1.264 57.643 56.400 -0.036 0.000 0.806 241 E CB 0.153 29.838 29.700 -0.024 0.000 0.750 241 E HN 0.539 nan 8.360 nan 0.000 0.458 242 G N -1.212 107.550 108.800 -0.064 0.000 2.455 242 G HA2 0.185 4.145 3.960 0.000 0.000 0.223 242 G HA3 0.185 4.145 3.960 0.000 0.000 0.223 242 G C -1.397 173.452 174.900 -0.085 0.000 1.226 242 G CA -0.798 44.258 45.100 -0.074 0.000 0.948 242 G HN -0.011 nan 8.290 nan 0.000 0.478 243 I N 0.986 121.506 120.570 -0.084 0.000 2.385 243 I HA 0.393 4.563 4.170 0.000 0.000 0.294 243 I C 0.277 176.361 176.117 -0.055 0.000 0.988 243 I CA -0.558 60.710 61.300 -0.052 0.000 1.265 243 I CB 1.474 39.450 38.000 -0.040 0.000 1.388 243 I HN 0.463 nan 8.210 nan 0.000 0.480 244 C N 5.231 124.506 119.300 -0.041 0.000 2.514 244 C HA 0.536 4.996 4.460 0.000 0.000 0.392 244 C C 1.181 176.284 174.990 0.188 0.000 1.294 244 C CA -0.657 58.333 59.018 -0.046 0.000 1.957 244 C CB -0.434 27.236 27.740 -0.117 0.000 2.541 244 C HN 0.945 nan 8.230 nan 0.000 0.569 245 G N 1.997 110.905 108.800 0.181 0.000 2.580 245 G HA2 0.341 4.301 3.960 0.000 0.000 0.278 245 G HA3 0.341 4.301 3.960 0.000 0.000 0.278 245 G C 0.824 175.918 174.900 0.324 0.000 1.212 245 G CA -0.488 44.737 45.100 0.209 0.000 0.939 245 G HN 0.926 nan 8.290 nan 0.000 0.513 246 K N -0.776 119.724 120.400 0.168 0.000 2.280 246 K HA -0.024 4.297 4.320 0.000 0.000 0.202 246 K C 1.460 178.202 176.600 0.238 0.000 1.047 246 K CA 1.321 57.677 56.287 0.114 0.000 0.942 246 K CB 0.049 32.495 32.500 -0.090 0.000 0.739 246 K HN 0.341 nan 8.250 nan 0.000 0.457 247 K N 0.592 121.109 120.400 0.195 0.000 2.397 247 K HA 0.038 4.358 4.320 0.000 0.000 0.202 247 K C -0.473 176.224 176.600 0.161 0.000 1.022 247 K CA -0.302 56.075 56.287 0.150 0.000 1.141 247 K CB 0.124 32.679 32.500 0.092 0.000 0.857 247 K HN 0.256 nan 8.250 nan 0.000 0.514 248 H N 1.199 120.350 119.070 0.135 0.000 2.848 248 H HA 0.093 4.649 4.556 0.000 0.000 0.341 248 H C -0.168 175.183 175.328 0.039 0.000 1.060 248 H CA 0.140 56.236 56.048 0.080 0.000 1.444 248 H CB 0.576 30.387 29.762 0.081 0.000 1.446 248 H HN 0.095 nan 8.280 nan 0.000 0.583 249 S N 2.029 117.333 115.700 -0.660 0.000 2.671 249 S HA 0.228 4.698 4.470 0.000 0.000 0.277 249 S C 0.559 174.802 174.600 -0.595 0.000 1.165 249 S CA -0.818 57.057 58.200 -0.541 0.000 0.822 249 S CB 1.524 64.595 63.200 -0.215 0.000 1.150 249 S HN 0.773 nan 8.310 nan 0.000 0.479 250 E N 0.277 120.288 120.200 -0.315 0.000 2.106 250 E HA -0.151 4.199 4.350 0.000 0.000 0.192 250 E C 1.754 178.286 176.600 -0.113 0.000 0.984 250 E CA 1.440 57.736 56.400 -0.173 0.000 0.806 250 E CB -0.161 29.481 29.700 -0.096 0.000 0.750 250 E HN 0.623 nan 8.360 nan 0.000 0.458 251 Q N -0.235 119.501 119.800 -0.105 0.000 2.049 251 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 251 Q C 0.338 176.305 176.000 -0.055 0.000 0.971 251 Q CA 0.766 56.531 55.803 -0.063 0.000 0.833 251 Q CB 0.437 29.145 28.738 -0.051 0.000 0.896 251 Q HN 0.021 nan 8.270 nan 0.000 0.434 252 V N 2.466 122.335 119.914 -0.075 0.000 2.266 252 V HA 0.320 4.440 4.120 0.000 0.000 0.271 252 V C -2.477 173.588 176.094 -0.048 0.000 1.032 252 V CA -1.983 60.292 62.300 -0.042 0.000 0.806 252 V CB 0.755 32.565 31.823 -0.021 0.000 1.052 252 V HN 0.032 nan 8.190 nan 0.000 0.449 253 P HA 0.251 nan 4.420 nan 0.000 0.271 253 P C -0.613 176.816 177.300 0.214 0.000 1.216 253 P CA 0.060 63.253 63.100 0.155 0.000 0.776 253 P CB 0.651 32.444 31.700 0.155 0.000 0.881 254 D N 3.319 123.959 120.400 0.400 0.000 2.400 254 D HA 0.287 4.928 4.640 0.000 0.000 0.272 254 D C -1.131 175.245 176.300 0.125 0.000 1.220 254 D CA -0.140 53.988 54.000 0.214 0.000 0.897 254 D CB -0.163 40.761 40.800 0.206 0.000 1.134 254 D HN 0.001 nan 8.370 nan 0.000 0.507 255 I N 2.613 123.220 120.570 0.062 0.000 2.474 255 I HA 0.398 4.568 4.170 0.000 0.000 0.294 255 I C -0.543 175.569 176.117 -0.008 0.000 1.005 255 I CA -1.073 60.218 61.300 -0.015 0.000 1.113 255 I CB 1.594 39.574 38.000 -0.034 0.000 1.289 255 I HN 0.280 nan 8.210 nan 0.000 0.436 256 L N 6.421 127.626 121.223 -0.030 0.000 2.287 256 L HA 0.405 4.745 4.340 0.000 0.000 0.287 256 L C -0.030 176.790 176.870 -0.084 0.000 1.022 256 L CA -0.038 54.773 54.840 -0.048 0.000 0.814 256 L CB 1.005 43.031 42.059 -0.056 0.000 1.217 256 L HN 0.547 nan 8.230 nan 0.000 0.420 257 Q N 2.874 122.634 119.800 -0.067 0.000 2.299 257 Q HA 0.122 4.462 4.340 0.000 0.000 0.246 257 Q C 0.777 176.725 176.000 -0.087 0.000 0.935 257 Q CA -0.499 55.261 55.803 -0.070 0.000 0.887 257 Q CB 1.811 30.522 28.738 -0.046 0.000 1.223 257 Q HN 0.737 nan 8.270 nan 0.000 0.439 258 L N 3.204 124.377 121.223 -0.084 0.000 2.079 258 L HA -0.245 4.095 4.340 0.000 0.000 0.210 258 L C 1.781 178.674 176.870 0.039 0.000 1.081 258 L CA 1.949 56.764 54.840 -0.042 0.000 0.752 258 L CB -0.699 41.340 42.059 -0.035 0.000 0.896 258 L HN 0.768 nan 8.230 nan 0.000 0.433 259 N N -0.271 118.408 118.700 -0.035 0.000 2.137 259 N HA -0.244 4.496 4.740 0.000 0.000 0.190 259 N C 1.716 177.258 175.510 0.052 0.000 1.017 259 N CA 1.613 54.647 53.050 -0.027 0.000 0.859 259 N CB 0.046 38.499 38.487 -0.056 0.000 1.002 259 N HN 0.544 nan 8.380 nan 0.000 0.428 260 A N 1.020 123.856 122.820 0.027 0.000 1.930 260 A HA -0.030 4.290 4.320 0.000 0.000 0.217 260 A C 2.304 179.921 177.584 0.056 0.000 1.175 260 A CA 0.656 52.713 52.037 0.034 0.000 0.627 260 A CB -0.444 18.559 19.000 0.007 0.000 0.815 260 A HN 0.331 nan 8.150 nan 0.000 0.443 261 I N -1.843 118.750 120.570 0.039 0.000 2.179 261 I HA -0.241 3.929 4.170 0.000 0.000 0.242 261 I C 2.258 178.420 176.117 0.075 0.000 1.088 261 I CA 1.339 62.653 61.300 0.024 0.000 1.357 261 I CB -0.386 37.539 38.000 -0.126 0.000 1.051 261 I HN 0.288 nan 8.210 nan 0.000 0.409 262 F N 1.329 121.260 119.950 -0.032 0.000 2.102 262 F HA -0.222 4.305 4.527 0.000 0.000 0.298 262 F C 2.313 178.110 175.800 -0.005 0.000 1.105 262 F CA 1.894 59.884 58.000 -0.017 0.000 1.239 262 F CB -0.962 38.022 39.000 -0.027 0.000 0.991 262 F HN 0.104 nan 8.300 nan 0.000 0.474 263 N N -0.311 118.501 118.700 0.187 0.000 2.104 263 N HA -0.225 4.515 4.740 0.000 0.000 0.190 263 N C 1.800 177.353 175.510 0.072 0.000 1.024 263 N CA 1.383 54.495 53.050 0.105 0.000 0.853 263 N CB -0.272 38.261 38.487 0.077 0.000 1.008 263 N HN 0.256 nan 8.380 nan 0.000 0.424 264 M N 0.036 119.680 119.600 0.074 0.000 2.476 264 M HA -0.033 4.447 4.480 0.000 0.000 0.262 264 M C 0.847 177.179 176.300 0.052 0.000 1.079 264 M CA 0.740 56.085 55.300 0.074 0.000 1.104 264 M CB 0.352 33.012 32.600 0.099 0.000 1.409 264 M HN 0.164 nan 8.290 nan 0.000 0.467 265 L N -0.151 121.082 121.223 0.018 0.000 2.766 265 L HA 0.169 4.509 4.340 0.000 0.000 0.242 265 L C 0.787 177.619 176.870 -0.064 0.000 1.136 265 L CA 0.264 55.082 54.840 -0.036 0.000 0.933 265 L CB -1.115 40.898 42.059 -0.076 0.000 1.241 265 L HN 0.417 nan 8.230 nan 0.000 0.522 266 N N -1.550 117.138 118.700 -0.019 0.000 2.285 266 N HA -0.026 4.714 4.740 0.000 0.000 0.262 266 N C 0.662 176.156 175.510 -0.026 0.000 1.299 266 N CA 0.047 53.092 53.050 -0.009 0.000 0.930 266 N CB 0.604 39.115 38.487 0.040 0.000 1.157 266 N HN -0.202 nan 8.380 nan 0.000 0.532 267 T N -0.643 113.901 114.554 -0.015 0.000 2.867 267 T HA -0.142 4.208 4.350 0.000 0.000 0.268 267 T C 1.710 176.395 174.700 -0.024 0.000 1.057 267 T CA 1.027 63.113 62.100 -0.024 0.000 1.136 267 T CB -0.205 68.657 68.868 -0.010 0.000 0.874 267 T HN 0.537 nan 8.240 nan 0.000 0.466 268 K N 1.223 121.616 120.400 -0.010 0.000 2.025 268 K HA -0.065 4.256 4.320 0.000 0.000 0.207 268 K C 1.671 178.260 176.600 -0.018 0.000 1.049 268 K CA 1.594 57.877 56.287 -0.007 0.000 0.933 268 K CB -0.097 32.408 32.500 0.007 0.000 0.714 268 K HN 0.328 nan 8.250 nan 0.000 0.438 269 N N -1.357 117.332 118.700 -0.018 0.000 2.356 269 N HA 0.018 4.758 4.740 0.000 0.000 0.178 269 N C -0.360 175.095 175.510 -0.091 0.000 1.075 269 N CA 0.032 53.067 53.050 -0.025 0.000 0.889 269 N CB 0.812 39.313 38.487 0.023 0.000 0.999 269 N HN 0.059 nan 8.380 nan 0.000 0.464 270 C N 1.743 120.986 119.300 -0.094 0.000 3.445 270 C HA 0.379 4.839 4.460 0.000 0.000 0.213 270 C C -1.721 173.197 174.990 -0.121 0.000 1.319 270 C CA -1.658 57.276 59.018 -0.140 0.000 1.402 270 C CB 0.065 27.720 27.740 -0.142 0.000 1.819 270 C HN 0.227 nan 8.230 nan 0.000 0.491 271 P HA -0.062 nan 4.420 nan 0.000 0.222 271 P C 1.459 178.717 177.300 -0.070 0.000 1.147 271 P CA 1.206 64.262 63.100 -0.073 0.000 0.790 271 P CB 0.205 31.869 31.700 -0.060 0.000 0.780 272 S N -0.477 115.172 115.700 -0.085 0.000 2.474 272 S HA 0.028 4.498 4.470 0.000 0.000 0.235 272 S C 1.526 176.083 174.600 -0.071 0.000 0.997 272 S CA 0.702 58.868 58.200 -0.057 0.000 0.949 272 S CB -0.580 62.605 63.200 -0.026 0.000 0.766 272 S HN 0.198 nan 8.310 nan 0.000 0.517 273 L N 0.757 121.905 121.223 -0.124 0.000 2.769 273 L HA 0.249 4.589 4.340 0.000 0.000 0.240 273 L C 0.663 177.481 176.870 -0.088 0.000 1.163 273 L CA -0.185 54.573 54.840 -0.137 0.000 0.962 273 L CB 0.057 41.969 42.059 -0.244 0.000 1.258 273 L HN 0.062 nan 8.230 nan 0.000 0.513 274 K N 1.546 121.911 120.400 -0.057 0.000 2.511 274 K HA -0.128 4.192 4.320 0.000 0.000 0.280 274 K C -0.030 176.568 176.600 -0.004 0.000 1.008 274 K CA 0.648 56.919 56.287 -0.027 0.000 1.050 274 K CB 0.364 32.854 32.500 -0.017 0.000 0.889 274 K HN 0.155 nan 8.250 nan 0.000 0.484 275 D N 1.418 121.832 120.400 0.023 0.000 3.046 275 D HA -0.165 4.475 4.640 0.000 0.000 0.210 275 D C -0.929 175.423 176.300 0.086 0.000 1.124 275 D CA 1.334 55.383 54.000 0.083 0.000 0.986 275 D CB -0.611 40.238 40.800 0.082 0.000 1.118 275 D HN 0.575 nan 8.370 nan 0.000 0.416 276 K N 0.344 120.723 120.400 -0.035 0.000 2.221 276 K HA 0.483 4.803 4.320 0.000 0.000 0.258 276 K C -2.634 173.790 176.600 -0.292 0.000 0.944 276 K CA -1.764 54.438 56.287 -0.142 0.000 0.823 276 K CB 1.874 34.323 32.500 -0.084 0.000 1.113 276 K HN -0.210 nan 8.250 nan 0.000 0.431 277 P HA -0.024 nan 4.420 nan 0.000 0.263 277 P C -1.263 175.828 177.300 -0.348 0.000 1.195 277 P CA 0.057 62.836 63.100 -0.535 0.000 0.762 277 P CB 0.372 31.700 31.700 -0.619 0.000 0.799 278 K N 2.327 122.533 120.400 -0.323 0.000 2.521 278 K HA 0.380 4.700 4.320 0.000 0.000 0.248 278 K C -1.027 175.352 176.600 -0.368 0.000 0.978 278 K CA -0.716 55.384 56.287 -0.312 0.000 0.947 278 K CB 1.322 33.663 32.500 -0.266 0.000 1.165 278 K HN 0.125 nan 8.250 nan 0.000 0.445 279 V N 5.190 124.795 119.914 -0.515 0.000 2.364 279 V HA 0.350 4.470 4.120 0.000 0.000 0.272 279 V C 0.022 175.935 176.094 -0.302 0.000 1.036 279 V CA -0.611 61.379 62.300 -0.517 0.000 0.880 279 V CB 0.635 31.857 31.823 -1.002 0.000 0.991 279 V HN 0.625 nan 8.190 nan 0.000 0.460 280 I N 6.164 126.642 120.570 -0.153 0.000 2.339 280 I HA 0.444 4.614 4.170 0.000 0.000 0.290 280 I C -0.607 175.552 176.117 0.071 0.000 0.994 280 I CA -0.339 60.956 61.300 -0.008 0.000 1.191 280 I CB 1.482 39.466 38.000 -0.026 0.000 1.343 280 I HN 0.343 nan 8.210 nan 0.000 0.458 281 I N 7.661 128.306 120.570 0.125 0.000 2.378 281 I HA 0.465 4.635 4.170 0.000 0.000 0.291 281 I C -0.229 175.993 176.117 0.175 0.000 0.992 281 I CA -0.544 60.828 61.300 0.121 0.000 1.154 281 I CB 1.627 39.686 38.000 0.098 0.000 1.315 281 I HN 0.433 nan 8.210 nan 0.000 0.448 282 I N 5.333 125.984 120.570 0.135 0.000 2.439 282 I HA 0.212 4.382 4.170 0.000 0.000 0.283 282 I C -0.269 175.898 176.117 0.082 0.000 1.023 282 I CA -0.742 60.641 61.300 0.137 0.000 1.100 282 I CB 1.880 39.936 38.000 0.094 0.000 1.238 282 I HN 0.459 nan 8.210 nan 0.000 0.445 283 Q N 6.392 126.240 119.800 0.079 0.000 2.390 283 Q HA 0.816 5.156 4.340 0.000 0.000 0.249 283 Q C -1.160 174.865 176.000 0.042 0.000 0.996 283 Q CA -0.265 55.565 55.803 0.046 0.000 0.899 283 Q CB 1.369 30.125 28.738 0.030 0.000 1.216 283 Q HN 0.777 nan 8.270 nan 0.000 0.465 284 A N 2.659 125.496 122.820 0.029 0.000 2.590 284 A HA 0.466 4.786 4.320 0.000 0.000 0.294 284 A C -0.902 176.692 177.584 0.016 0.000 1.046 284 A CA -0.793 51.257 52.037 0.022 0.000 0.684 284 A CB 0.435 19.451 19.000 0.027 0.000 1.279 284 A HN 0.721 nan 8.150 nan 0.000 0.415 285 C N 0.529 119.841 119.300 0.020 0.000 2.703 285 C HA 0.387 4.847 4.460 0.000 0.000 0.411 285 C C 1.568 176.556 174.990 -0.002 0.000 1.290 285 C CA 0.185 59.210 59.018 0.012 0.000 2.054 285 C CB -0.241 27.511 27.740 0.021 0.000 2.732 285 C HN 0.792 nan 8.230 nan 0.000 0.650 286 R N 1.211 121.707 120.500 -0.008 0.000 2.662 286 R HA 0.425 4.765 4.340 0.000 0.000 0.396 286 R C 0.437 176.727 176.300 -0.017 0.000 1.096 286 R CA 0.280 56.370 56.100 -0.016 0.000 1.081 286 R CB 0.481 30.771 30.300 -0.016 0.000 1.382 286 R HN 1.017 nan 8.270 nan 0.000 0.580 287 G N -0.085 108.706 108.800 -0.014 0.000 2.369 287 G HA2 -0.106 3.854 3.960 0.000 0.000 0.293 287 G HA3 -0.106 3.854 3.960 0.000 0.000 0.293 287 G C -1.026 173.868 174.900 -0.010 0.000 1.301 287 G CA -0.679 44.413 45.100 -0.012 0.000 0.913 287 G HN 0.028 nan 8.290 nan 0.000 0.540 288 D N -0.068 120.327 120.400 -0.009 0.000 2.389 288 D HA 0.172 4.812 4.640 0.000 0.000 0.206 288 D C 1.116 177.412 176.300 -0.007 0.000 1.055 288 D CA 0.589 54.584 54.000 -0.008 0.000 0.856 288 D CB 0.502 41.297 40.800 -0.008 0.000 0.957 288 D HN 0.281 nan 8.370 nan 0.000 0.509 289 S N 1.868 117.563 115.700 -0.009 0.000 2.576 289 S HA 0.149 4.619 4.470 0.000 0.000 0.276 289 S C -1.301 173.289 174.600 -0.017 0.000 1.339 289 S CA -0.875 57.319 58.200 -0.011 0.000 1.039 289 S CB 1.432 64.625 63.200 -0.012 0.000 0.902 289 S HN 0.050 nan 8.310 nan 0.000 0.516 290 P HA 0.138 nan 4.420 nan 0.000 0.226 290 P C 0.917 178.186 177.300 -0.051 0.000 1.153 290 P CA 0.775 63.852 63.100 -0.037 0.000 0.777 290 P CB -0.164 31.508 31.700 -0.047 0.000 0.794 291 G N -0.604 108.167 108.800 -0.049 0.000 2.143 291 G HA2 -0.137 3.823 3.960 0.000 0.000 0.248 291 G HA3 -0.137 3.823 3.960 0.000 0.000 0.248 291 G C 0.117 174.972 174.900 -0.074 0.000 0.991 291 G CA 0.133 45.203 45.100 -0.051 0.000 0.689 291 G HN 0.562 nan 8.290 nan 0.000 0.522 292 V N -3.424 116.425 119.914 -0.109 0.000 3.001 292 V HA 0.949 5.069 4.120 0.000 0.000 0.314 292 V C -0.023 175.958 176.094 -0.187 0.000 1.099 292 V CA -0.932 61.266 62.300 -0.170 0.000 0.989 292 V CB 2.165 33.822 31.823 -0.277 0.000 1.040 292 V HN 0.980 nan 8.190 nan 0.000 0.434 293 V N 1.745 121.549 119.914 -0.183 0.000 3.007 293 V HA 0.677 4.798 4.120 0.000 0.000 0.311 293 V C -1.483 174.542 176.094 -0.115 0.000 1.120 293 V CA -0.717 61.514 62.300 -0.114 0.000 0.980 293 V CB 2.426 34.256 31.823 0.012 0.000 1.033 293 V HN 1.006 nan 8.190 nan 0.000 0.429 294 W N 4.901 126.262 121.300 0.101 0.000 2.381 294 W HA 0.664 5.324 4.660 -0.000 0.000 0.329 294 W C -0.396 176.240 176.519 0.195 0.000 1.157 294 W CA -0.281 57.121 57.345 0.095 0.000 1.240 294 W CB 1.236 30.707 29.460 0.018 0.000 1.199 294 W HN 0.565 nan 8.180 nan 0.000 0.579 295 F N 0.374 120.491 119.950 0.279 0.000 2.631 295 F HA 0.680 5.207 4.527 0.000 0.000 0.308 295 F C -1.208 174.677 175.800 0.143 0.000 1.097 295 F CA -2.176 55.920 58.000 0.159 0.000 0.952 295 F CB 1.103 40.159 39.000 0.092 0.000 1.307 295 F HN 0.330 nan 8.300 nan 0.000 0.450 296 K N 0.803 121.265 120.400 0.104 0.000 2.182 296 K HA 0.584 4.904 4.320 0.000 0.000 0.262 296 K C -1.348 175.318 176.600 0.111 0.000 0.957 296 K CA -0.641 55.636 56.287 -0.015 0.000 0.842 296 K CB 1.505 34.011 32.500 0.009 0.000 1.099 296 K HN 0.651 nan 8.250 nan 0.000 0.438 297 D N 0.000 120.420 120.400 0.033 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.077 54.000 0.128 0.000 0.868 297 D CB 0.000 40.854 40.800 0.090 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683