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 2qkk_1_I DATA FIRST_RESID 136 DATA SEQUENCE MGDFVVVYTD GCCSSNGRRR PRAGIGVYWG PGHPLNVGIR LPGRQTNQRA DATA SEQUENCE EIHAACKAIE QAKTQNINKL VLYTNSMFTI NGITNWVQGW KKNGWKTSAG DATA SEQUENCE KEVINKEDFV ALERLTQGMD IQWMHVPGHS GFIGNEEADR LAREGAKQS 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 136 M HA 0.000 nan 4.480 nan 0.000 0.227 136 M C 0.000 176.360 176.300 0.099 0.000 1.140 136 M CA 0.000 55.363 55.300 0.105 0.000 0.988 136 M CB 0.000 32.653 32.600 0.089 0.000 1.302 137 G N 1.110 109.981 108.800 0.118 0.000 4.836 137 G HA2 0.549 4.509 3.960 -0.000 0.000 0.222 137 G HA3 0.549 4.509 3.960 -0.000 0.000 0.222 137 G C -0.048 174.977 174.900 0.210 0.000 1.332 137 G CA 0.833 46.006 45.100 0.121 0.000 0.606 137 G HN 1.310 nan 8.290 nan 0.000 0.357 138 D N -0.657 119.856 120.400 0.188 0.000 3.958 138 D HA -0.228 4.412 4.640 -0.000 0.000 0.210 138 D C 0.619 177.041 176.300 0.203 0.000 1.329 138 D CA 2.421 56.540 54.000 0.198 0.000 2.355 138 D CB -1.014 39.956 40.800 0.283 0.000 1.233 138 D HN 0.435 nan 8.370 nan 0.000 0.407 139 F N 0.182 120.135 119.950 0.005 0.000 2.375 139 F HA 0.557 5.084 4.527 -0.000 0.000 0.317 139 F C 0.825 176.644 175.800 0.031 0.000 1.124 139 F CA -1.048 56.952 58.000 0.001 0.000 1.050 139 F CB 0.500 39.478 39.000 -0.037 0.000 1.314 139 F HN -0.220 nan 8.300 nan 0.000 0.511 140 V N 2.584 122.651 119.914 0.255 0.000 2.328 140 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 140 V C -0.293 175.897 176.094 0.159 0.000 1.021 140 V CA -0.906 61.523 62.300 0.215 0.000 0.838 140 V CB 1.105 33.084 31.823 0.261 0.000 0.999 140 V HN 0.480 nan 8.190 nan 0.000 0.447 141 V N 6.049 126.042 119.914 0.133 0.000 2.673 141 V HA 0.255 4.375 4.120 -0.000 0.000 0.303 141 V C 0.201 176.289 176.094 -0.010 0.000 1.046 141 V CA 0.356 62.698 62.300 0.070 0.000 1.126 141 V CB 1.369 33.278 31.823 0.142 0.000 0.934 141 V HN 0.624 nan 8.190 nan 0.000 0.487 142 V N 6.049 125.849 119.914 -0.190 0.000 2.932 142 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 142 V C -1.708 174.195 176.094 -0.318 0.000 1.147 142 V CA -0.563 61.490 62.300 -0.412 0.000 0.951 142 V CB 2.275 33.540 31.823 -0.931 0.000 1.031 142 V HN 0.730 nan 8.190 nan 0.000 0.426 143 Y N 3.349 123.539 120.300 -0.183 0.000 2.409 143 Y HA 0.771 5.321 4.550 -0.000 0.000 0.339 143 Y C 0.482 176.347 175.900 -0.058 0.000 1.033 143 Y CA -0.278 57.803 58.100 -0.032 0.000 1.094 143 Y CB 2.467 40.957 38.460 0.050 0.000 1.210 143 Y HN 0.743 nan 8.280 nan 0.000 0.456 144 T N -0.578 114.045 114.554 0.114 0.000 2.991 144 T HA 0.411 4.761 4.350 -0.000 0.000 0.303 144 T C -1.736 173.031 174.700 0.112 0.000 1.015 144 T CA -0.832 61.321 62.100 0.089 0.000 1.007 144 T CB 1.673 70.572 68.868 0.052 0.000 1.034 144 T HN 0.492 nan 8.240 nan 0.000 0.446 145 D N 2.216 122.681 120.400 0.108 0.000 2.476 145 D HA 0.473 5.113 4.640 -0.000 0.000 0.251 145 D C 0.502 176.856 176.300 0.090 0.000 1.291 145 D CA -0.094 53.964 54.000 0.097 0.000 0.939 145 D CB 1.241 42.095 40.800 0.090 0.000 1.221 145 D HN 0.934 nan 8.370 nan 0.000 0.567 146 G N 1.878 110.733 108.800 0.093 0.000 2.432 146 G HA2 0.488 4.447 3.960 -0.000 0.000 0.257 146 G HA3 0.488 4.447 3.960 -0.000 0.000 0.257 146 G C 0.326 175.269 174.900 0.072 0.000 1.238 146 G CA -0.217 44.935 45.100 0.088 0.000 0.838 146 G HN 0.741 nan 8.290 nan 0.000 0.547 147 C N -0.084 119.253 119.300 0.061 0.000 2.802 147 C HA 0.841 5.301 4.460 -0.000 0.000 0.307 147 C C -0.267 174.745 174.990 0.037 0.000 1.222 147 C CA -1.457 57.590 59.018 0.049 0.000 1.580 147 C CB 1.050 28.818 27.740 0.045 0.000 2.119 147 C HN 0.974 nan 8.230 nan 0.000 0.479 148 C N 3.536 122.853 119.300 0.029 0.000 2.781 148 C HA 0.681 5.141 4.460 -0.000 0.000 0.348 148 C C 0.078 175.077 174.990 0.015 0.000 1.051 148 C CA 0.218 59.247 59.018 0.019 0.000 1.347 148 C CB 0.120 27.867 27.740 0.013 0.000 1.846 148 C HN 1.107 nan 8.230 nan 0.000 0.473 149 S N 2.861 118.569 115.700 0.014 0.000 2.585 149 S HA 0.399 4.869 4.470 -0.000 0.000 0.273 149 S C 0.909 175.513 174.600 0.007 0.000 1.339 149 S CA 0.314 58.521 58.200 0.012 0.000 1.028 149 S CB 1.123 64.330 63.200 0.012 0.000 0.906 149 S HN 1.251 nan 8.310 nan 0.000 0.528 150 S N 1.124 116.828 115.700 0.006 0.000 3.521 150 S HA -0.195 4.275 4.470 -0.000 0.000 0.328 150 S C 0.136 174.736 174.600 -0.001 0.000 1.165 150 S CA 0.567 58.769 58.200 0.002 0.000 0.941 150 S CB -1.709 61.491 63.200 0.001 0.000 0.951 150 S HN 0.829 nan 8.310 nan 0.000 0.539 151 N N 1.589 120.289 118.700 0.000 0.000 2.365 151 N HA 0.380 5.120 4.740 -0.000 0.000 0.265 151 N C 1.169 176.675 175.510 -0.008 0.000 1.288 151 N CA 2.168 55.215 53.050 -0.004 0.000 0.869 151 N CB -0.115 38.370 38.487 -0.003 0.000 1.071 151 N HN 0.686 nan 8.380 nan 0.000 0.480 152 G N 3.482 112.275 108.800 -0.012 0.000 2.728 152 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.269 152 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.269 152 G C 0.300 175.195 174.900 -0.009 0.000 1.334 152 G CA 0.269 45.361 45.100 -0.012 0.000 0.974 152 G HN 0.835 nan 8.290 nan 0.000 0.550 153 R N -0.668 119.828 120.500 -0.007 0.000 3.559 153 R HA -0.233 4.107 4.340 -0.000 0.000 0.569 153 R C 2.226 178.523 176.300 -0.006 0.000 0.241 153 R CA 4.231 60.328 56.100 -0.005 0.000 1.762 153 R CB -1.636 28.662 30.300 -0.003 0.000 0.881 153 R HN 2.098 nan 8.270 nan 0.000 0.615 154 R N -0.637 119.860 120.500 -0.005 0.000 2.663 154 R HA 0.247 4.587 4.340 -0.000 0.000 0.199 154 R C 1.184 177.480 176.300 -0.006 0.000 0.870 154 R CA 0.840 56.937 56.100 -0.006 0.000 1.040 154 R CB 0.262 30.559 30.300 -0.005 0.000 1.524 154 R HN 0.303 nan 8.270 nan 0.000 0.643 155 R N 1.871 122.369 120.500 -0.004 0.000 2.886 155 R HA 0.291 4.631 4.340 -0.000 0.000 0.306 155 R C -2.590 173.708 176.300 -0.003 0.000 1.300 155 R CA -1.944 54.153 56.100 -0.004 0.000 1.441 155 R CB 1.078 31.377 30.300 -0.003 0.000 1.328 155 R HN 0.432 nan 8.270 nan 0.000 0.629 156 P HA 0.073 nan 4.420 nan 0.000 0.271 156 P C -0.447 176.851 177.300 -0.003 0.000 1.233 156 P CA -0.289 62.809 63.100 -0.004 0.000 0.795 156 P CB 0.887 32.583 31.700 -0.007 0.000 0.936 157 R N -0.354 120.146 120.500 0.000 0.000 2.605 157 R HA 0.586 4.926 4.340 -0.000 0.000 0.291 157 R C -0.512 175.792 176.300 0.006 0.000 1.226 157 R CA -0.270 55.832 56.100 0.003 0.000 0.981 157 R CB 1.069 31.372 30.300 0.006 0.000 1.215 157 R HN 0.640 nan 8.270 nan 0.000 0.428 158 A N 1.347 124.168 122.820 0.003 0.000 2.280 158 A HA 0.812 5.132 4.320 -0.000 0.000 0.268 158 A C -0.026 177.569 177.584 0.019 0.000 1.111 158 A CA 0.043 52.085 52.037 0.008 0.000 0.814 158 A CB 0.691 19.688 19.000 -0.005 0.000 1.093 158 A HN 0.748 nan 8.150 nan 0.000 0.498 159 G N 0.083 108.902 108.800 0.031 0.000 2.020 159 G HA2 0.469 4.429 3.960 -0.000 0.000 0.304 159 G HA3 0.469 4.429 3.960 -0.000 0.000 0.304 159 G C -0.896 174.041 174.900 0.061 0.000 1.500 159 G CA -0.568 44.558 45.100 0.043 0.000 1.120 159 G HN 0.430 nan 8.290 nan 0.000 0.555 160 I N 1.279 121.892 120.570 0.072 0.000 2.662 160 I HA 0.744 4.914 4.170 -0.000 0.000 0.291 160 I C 0.980 177.156 176.117 0.098 0.000 1.046 160 I CA -0.155 61.202 61.300 0.094 0.000 1.361 160 I CB 1.307 39.375 38.000 0.112 0.000 1.429 160 I HN 0.593 nan 8.210 nan 0.000 0.558 161 G N 2.917 111.781 108.800 0.106 0.000 2.704 161 G HA2 0.584 4.544 3.960 -0.000 0.000 0.293 161 G HA3 0.584 4.544 3.960 -0.000 0.000 0.293 161 G C -1.866 173.108 174.900 0.122 0.000 1.421 161 G CA -0.529 44.641 45.100 0.117 0.000 0.870 161 G HN 0.534 nan 8.290 nan 0.000 0.492 162 V N 0.995 120.998 119.914 0.150 0.000 2.719 162 V HA 0.556 4.676 4.120 -0.000 0.000 0.289 162 V C -2.215 173.986 176.094 0.179 0.000 1.167 162 V CA -0.869 61.491 62.300 0.100 0.000 0.929 162 V CB 1.041 32.880 31.823 0.025 0.000 1.050 162 V HN 1.144 nan 8.190 nan 0.000 0.448 163 Y N 7.243 127.558 120.300 0.026 0.000 2.335 163 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 163 Y C -0.028 175.900 175.900 0.046 0.000 0.987 163 Y CA -0.194 57.966 58.100 0.099 0.000 1.140 163 Y CB 1.582 40.077 38.460 0.059 0.000 1.173 163 Y HN 0.759 nan 8.280 nan 0.000 0.486 164 W N 3.606 124.731 121.300 -0.292 0.000 2.580 164 W HA 0.460 5.121 4.660 0.000 0.000 0.287 164 W C 0.848 177.091 176.519 -0.460 0.000 1.175 164 W CA 1.008 58.144 57.345 -0.349 0.000 1.409 164 W CB -0.087 28.968 29.460 -0.676 0.000 1.101 164 W HN 0.787 nan 8.180 nan 0.000 0.558 165 G N -0.997 107.541 108.800 -0.436 0.000 2.660 165 G HA2 0.409 4.369 3.960 -0.000 0.000 0.290 165 G HA3 0.409 4.369 3.960 -0.000 0.000 0.290 165 G C -2.971 171.643 174.900 -0.478 0.000 1.432 165 G CA -1.308 43.575 45.100 -0.360 0.000 0.807 165 G HN -0.395 nan 8.290 nan 0.000 0.485 166 P HA 0.227 nan 4.420 nan 0.000 0.263 166 P C 0.848 178.174 177.300 0.042 0.000 1.276 166 P CA 1.347 64.485 63.100 0.063 0.000 0.986 166 P CB 0.408 32.183 31.700 0.124 0.000 1.105 167 G N 2.076 110.908 108.800 0.054 0.000 2.149 167 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 167 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 167 G C 0.111 175.027 174.900 0.026 0.000 1.018 167 G CA -0.362 44.765 45.100 0.046 0.000 0.728 167 G HN 0.798 nan 8.290 nan 0.000 0.508 168 H N 0.900 119.932 119.070 -0.063 0.000 2.800 168 H HA 0.310 4.866 4.556 -0.000 0.000 0.291 168 H C -1.226 174.061 175.328 -0.068 0.000 1.076 168 H CA -1.458 54.548 56.048 -0.071 0.000 1.452 168 H CB 1.369 31.090 29.762 -0.068 0.000 1.461 168 H HN 0.034 nan 8.280 nan 0.000 0.488 169 P HA -0.180 nan 4.420 nan 0.000 0.225 169 P C 1.480 178.803 177.300 0.038 0.000 1.141 169 P CA 0.589 63.682 63.100 -0.013 0.000 0.774 169 P CB 0.327 31.964 31.700 -0.105 0.000 0.760 170 L N -2.059 119.249 121.223 0.141 0.000 2.375 170 L HA 0.078 4.418 4.340 -0.000 0.000 0.215 170 L C 0.456 177.373 176.870 0.080 0.000 1.108 170 L CA 0.746 55.468 54.840 -0.198 0.000 0.830 170 L CB -1.397 39.952 42.059 -1.183 0.000 0.959 170 L HN -0.025 nan 8.230 nan 0.000 0.457 171 N N -0.245 118.605 118.700 0.250 0.000 2.293 171 N HA 0.030 4.770 4.740 -0.000 0.000 0.253 171 N C -0.406 175.253 175.510 0.248 0.000 1.248 171 N CA 0.395 53.643 53.050 0.329 0.000 0.845 171 N CB 0.710 39.344 38.487 0.246 0.000 1.073 171 N HN -0.157 nan 8.380 nan 0.000 0.464 172 V N -0.294 119.776 119.914 0.259 0.000 2.914 172 V HA 0.770 4.890 4.120 -0.000 0.000 0.314 172 V C 0.946 177.132 176.094 0.153 0.000 1.084 172 V CA -0.697 61.717 62.300 0.190 0.000 0.963 172 V CB 2.129 34.074 31.823 0.204 0.000 1.025 172 V HN 0.789 nan 8.190 nan 0.000 0.432 173 G N 2.106 110.976 108.800 0.118 0.000 4.385 173 G HA2 0.265 4.225 3.960 -0.000 0.000 0.283 173 G HA3 0.265 4.225 3.960 -0.000 0.000 0.283 173 G C 0.299 175.247 174.900 0.079 0.000 1.020 173 G CA -0.174 44.983 45.100 0.095 0.000 0.790 173 G HN 0.818 nan 8.290 nan 0.000 0.420 174 I N -0.686 119.935 120.570 0.084 0.000 2.993 174 I HA 0.307 4.476 4.170 -0.000 0.000 0.301 174 I C 0.500 176.653 176.117 0.060 0.000 1.229 174 I CA -0.531 60.811 61.300 0.070 0.000 1.435 174 I CB 0.484 38.531 38.000 0.078 0.000 1.328 174 I HN -0.019 nan 8.210 nan 0.000 0.584 175 R N 5.714 126.241 120.500 0.045 0.000 2.340 175 R HA 0.388 4.728 4.340 -0.000 0.000 0.300 175 R C -1.035 175.281 176.300 0.027 0.000 1.069 175 R CA -0.669 55.452 56.100 0.033 0.000 0.984 175 R CB 0.821 31.136 30.300 0.024 0.000 1.003 175 R HN 0.750 nan 8.270 nan 0.000 0.459 176 L N 7.721 128.955 121.223 0.019 0.000 2.418 176 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 176 L C -2.093 174.761 176.870 -0.027 0.000 1.135 176 L CA -1.250 53.589 54.840 -0.003 0.000 0.870 176 L CB 0.479 42.530 42.059 -0.013 0.000 1.154 176 L HN 0.734 nan 8.230 nan 0.000 0.462 177 P HA 0.390 nan 4.420 nan 0.000 0.279 177 P C -0.072 177.184 177.300 -0.073 0.000 1.276 177 P CA 0.141 63.217 63.100 -0.040 0.000 0.801 177 P CB 0.805 32.492 31.700 -0.023 0.000 1.127 178 G N 0.143 108.909 108.800 -0.056 0.000 2.894 178 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 178 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 178 G C -0.220 174.638 174.900 -0.070 0.000 1.442 178 G CA -0.107 44.954 45.100 -0.065 0.000 0.897 178 G HN 0.892 nan 8.290 nan 0.000 0.550 179 R N -0.157 120.305 120.500 -0.064 0.000 2.652 179 R HA -0.067 4.273 4.340 -0.000 0.000 0.266 179 R C 0.013 176.278 176.300 -0.059 0.000 0.866 179 R CA 1.205 57.272 56.100 -0.055 0.000 1.107 179 R CB 0.014 30.282 30.300 -0.053 0.000 0.884 179 R HN 0.564 nan 8.270 nan 0.000 0.421 180 Q N 2.520 122.296 119.800 -0.040 0.000 2.398 180 Q HA 0.259 4.599 4.340 -0.000 0.000 0.251 180 Q C -0.994 174.991 176.000 -0.025 0.000 0.999 180 Q CA -0.060 55.723 55.803 -0.033 0.000 0.874 180 Q CB 1.841 30.566 28.738 -0.023 0.000 1.215 180 Q HN 0.700 nan 8.270 nan 0.000 0.470 181 T N -0.717 113.823 114.554 -0.024 0.000 2.932 181 T HA 0.277 4.627 4.350 -0.000 0.000 0.318 181 T C 0.655 175.351 174.700 -0.007 0.000 1.265 181 T CA -0.426 61.663 62.100 -0.019 0.000 1.036 181 T CB 0.791 69.643 68.868 -0.026 0.000 1.209 181 T HN 0.648 nan 8.240 nan 0.000 0.484 182 N N 2.357 121.053 118.700 -0.007 0.000 2.005 182 N HA -0.348 4.391 4.740 -0.000 0.000 0.199 182 N C 1.694 177.221 175.510 0.028 0.000 1.054 182 N CA 1.627 54.682 53.050 0.009 0.000 0.864 182 N CB -0.589 37.898 38.487 0.001 0.000 1.063 182 N HN 0.856 nan 8.380 nan 0.000 0.428 183 Q N 0.042 119.845 119.800 0.006 0.000 2.437 183 Q HA -0.021 4.319 4.340 -0.000 0.000 0.210 183 Q C 1.944 178.020 176.000 0.126 0.000 0.972 183 Q CA 0.568 56.411 55.803 0.067 0.000 0.903 183 Q CB -0.146 28.571 28.738 -0.035 0.000 0.967 183 Q HN 0.475 nan 8.270 nan 0.000 0.486 184 R N 0.765 121.310 120.500 0.075 0.000 2.066 184 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 184 R C 2.417 178.798 176.300 0.135 0.000 1.131 184 R CA 1.348 57.506 56.100 0.095 0.000 0.955 184 R CB -0.416 29.887 30.300 0.006 0.000 0.851 184 R HN 0.393 nan 8.270 nan 0.000 0.432 185 A N 1.184 124.055 122.820 0.085 0.000 1.851 185 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 185 A C 1.966 179.635 177.584 0.142 0.000 1.195 185 A CA 1.733 53.834 52.037 0.106 0.000 0.622 185 A CB -0.619 18.422 19.000 0.069 0.000 0.831 185 A HN 0.261 nan 8.150 nan 0.000 0.444 186 E N -0.067 120.209 120.200 0.127 0.000 2.253 186 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 186 E C 1.615 178.302 176.600 0.145 0.000 1.014 186 E CA 1.695 58.177 56.400 0.136 0.000 0.823 186 E CB -0.368 29.420 29.700 0.147 0.000 0.736 186 E HN 0.795 nan 8.360 nan 0.000 0.478 187 I N -3.159 117.499 120.570 0.147 0.000 3.339 187 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 187 I C 1.661 177.805 176.117 0.045 0.000 1.201 187 I CA 0.390 61.737 61.300 0.078 0.000 1.434 187 I CB -0.169 37.812 38.000 -0.031 0.000 1.152 187 I HN -0.001 nan 8.210 nan 0.000 0.443 188 H N 1.487 120.581 119.070 0.040 0.000 2.563 188 H HA 0.183 4.739 4.556 -0.000 0.000 0.272 188 H C 2.032 177.404 175.328 0.074 0.000 1.005 188 H CA 0.926 57.002 56.048 0.048 0.000 1.171 188 H CB 0.528 30.309 29.762 0.032 0.000 1.351 188 H HN 0.583 nan 8.280 nan 0.000 0.602 189 A N 0.566 123.480 122.820 0.157 0.000 1.903 189 A HA 0.084 4.404 4.320 -0.000 0.000 0.213 189 A C 2.646 180.302 177.584 0.120 0.000 1.185 189 A CA 0.891 53.008 52.037 0.134 0.000 0.628 189 A CB -0.468 18.607 19.000 0.124 0.000 0.830 189 A HN 0.368 nan 8.150 nan 0.000 0.446 190 A N -0.210 122.695 122.820 0.142 0.000 1.917 190 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 190 A C 2.288 179.952 177.584 0.133 0.000 1.182 190 A CA 1.837 53.994 52.037 0.199 0.000 0.633 190 A CB -1.487 17.724 19.000 0.352 0.000 0.819 190 A HN 0.611 nan 8.150 nan 0.000 0.448 191 C N -0.939 118.416 119.300 0.091 0.000 2.647 191 C HA -0.139 4.321 4.460 -0.000 0.000 0.287 191 C C 2.570 177.621 174.990 0.101 0.000 1.191 191 C CA 1.542 60.600 59.018 0.067 0.000 1.792 191 C CB -1.063 26.678 27.740 0.002 0.000 1.976 191 C HN 0.713 nan 8.230 nan 0.000 0.424 192 K N 1.302 121.774 120.400 0.120 0.000 2.108 192 K HA -0.277 4.042 4.320 -0.000 0.000 0.219 192 K C 1.873 178.586 176.600 0.188 0.000 1.054 192 K CA 2.541 58.917 56.287 0.150 0.000 0.945 192 K CB -1.036 31.559 32.500 0.158 0.000 0.728 192 K HN 0.521 nan 8.250 nan 0.000 0.462 193 A N 1.010 123.920 122.820 0.151 0.000 1.836 193 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 193 A C 2.281 179.987 177.584 0.204 0.000 1.214 193 A CA 2.633 54.751 52.037 0.135 0.000 0.636 193 A CB -1.266 17.680 19.000 -0.090 0.000 0.847 193 A HN 0.567 nan 8.150 nan 0.000 0.451 194 I N -2.173 118.454 120.570 0.094 0.000 2.194 194 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 194 I C 2.260 178.450 176.117 0.120 0.000 1.093 194 I CA 2.645 63.999 61.300 0.090 0.000 1.355 194 I CB -0.872 37.152 38.000 0.040 0.000 1.046 194 I HN 0.617 nan 8.210 nan 0.000 0.413 195 E N 1.112 121.382 120.200 0.118 0.000 2.058 195 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 195 E C 2.327 178.994 176.600 0.112 0.000 0.997 195 E CA 1.859 58.321 56.400 0.103 0.000 0.801 195 E CB -0.128 29.631 29.700 0.098 0.000 0.746 195 E HN 0.680 nan 8.360 nan 0.000 0.450 196 Q N -0.200 119.698 119.800 0.163 0.000 2.084 196 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 196 Q C 2.230 178.284 176.000 0.091 0.000 0.978 196 Q CA 1.377 57.260 55.803 0.133 0.000 0.844 196 Q CB -0.192 28.679 28.738 0.222 0.000 0.898 196 Q HN 0.359 nan 8.270 nan 0.000 0.426 197 A N 1.602 124.534 122.820 0.187 0.000 1.883 197 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 197 A C 2.354 179.978 177.584 0.066 0.000 1.186 197 A CA 2.468 54.594 52.037 0.149 0.000 0.624 197 A CB -1.089 18.047 19.000 0.226 0.000 0.822 197 A HN 0.379 nan 8.150 nan 0.000 0.444 198 K N -0.445 119.993 120.400 0.064 0.000 2.044 198 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 198 K C 2.116 178.729 176.600 0.022 0.000 1.049 198 K CA 2.619 58.929 56.287 0.038 0.000 0.927 198 K CB -2.217 30.308 32.500 0.041 0.000 0.713 198 K HN 0.933 nan 8.250 nan 0.000 0.443 199 T N -1.486 113.081 114.554 0.022 0.000 3.051 199 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 199 T C 1.145 175.839 174.700 -0.011 0.000 1.127 199 T CA 1.057 63.161 62.100 0.006 0.000 1.107 199 T CB -0.013 68.860 68.868 0.007 0.000 0.898 199 T HN 0.506 nan 8.240 nan 0.000 0.517 200 Q N 1.067 120.858 119.800 -0.016 0.000 2.175 200 Q HA 0.301 4.640 4.340 -0.000 0.000 0.225 200 Q C -0.103 175.885 176.000 -0.020 0.000 0.837 200 Q CA -0.313 55.470 55.803 -0.033 0.000 1.032 200 Q CB -0.803 27.893 28.738 -0.069 0.000 1.137 200 Q HN 0.706 nan 8.270 nan 0.000 0.483 201 N N 1.273 119.967 118.700 -0.010 0.000 2.701 201 N HA -0.232 4.508 4.740 -0.000 0.000 0.257 201 N C -0.523 174.979 175.510 -0.014 0.000 0.969 201 N CA 0.074 53.118 53.050 -0.011 0.000 0.786 201 N CB -0.767 37.711 38.487 -0.015 0.000 0.917 201 N HN 0.249 nan 8.380 nan 0.000 0.541 202 I N 1.905 122.473 120.570 -0.003 0.000 2.287 202 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 202 I C 1.346 177.452 176.117 -0.019 0.000 1.069 202 I CA -1.027 60.271 61.300 -0.003 0.000 1.237 202 I CB 0.569 38.592 38.000 0.037 0.000 1.418 202 I HN 0.159 nan 8.210 nan 0.000 0.481 203 N N 7.078 125.743 118.700 -0.058 0.000 2.096 203 N HA -0.260 4.480 4.740 -0.000 0.000 0.195 203 N C -0.251 175.194 175.510 -0.108 0.000 1.017 203 N CA 1.884 54.881 53.050 -0.088 0.000 0.870 203 N CB -0.424 37.986 38.487 -0.129 0.000 1.024 203 N HN 0.729 nan 8.380 nan 0.000 0.434 204 K N -1.017 119.298 120.400 -0.141 0.000 2.575 204 K HA 0.657 4.977 4.320 -0.000 0.000 0.279 204 K C -1.026 175.643 176.600 0.116 0.000 0.969 204 K CA -1.070 55.165 56.287 -0.086 0.000 0.868 204 K CB 2.093 34.374 32.500 -0.366 0.000 1.457 204 K HN 0.164 nan 8.250 nan 0.000 0.426 205 L N -2.719 118.674 121.223 0.283 0.000 2.720 205 L HA 0.656 4.996 4.340 -0.000 0.000 0.261 205 L C -1.297 175.549 176.870 -0.039 0.000 1.046 205 L CA -1.385 53.577 54.840 0.204 0.000 0.886 205 L CB 1.969 44.056 42.059 0.047 0.000 1.493 205 L HN 0.349 nan 8.230 nan 0.000 0.407 206 V N 2.333 122.154 119.914 -0.155 0.000 2.239 206 V HA 0.319 4.439 4.120 -0.000 0.000 0.267 206 V C 0.066 175.942 176.094 -0.363 0.000 1.056 206 V CA -0.140 61.955 62.300 -0.342 0.000 0.830 206 V CB 0.979 32.614 31.823 -0.314 0.000 1.090 206 V HN 0.578 nan 8.190 nan 0.000 0.459 207 L N 5.016 125.966 121.223 -0.455 0.000 2.369 207 L HA 0.388 4.728 4.340 -0.000 0.000 0.279 207 L C -0.740 175.943 176.870 -0.312 0.000 1.108 207 L CA -0.251 54.357 54.840 -0.387 0.000 0.852 207 L CB 0.325 42.095 42.059 -0.480 0.000 1.169 207 L HN 0.506 nan 8.230 nan 0.000 0.452 208 Y N 4.281 124.327 120.300 -0.424 0.000 2.535 208 Y HA 0.226 4.775 4.550 -0.000 0.000 0.349 208 Y C 0.781 176.570 175.900 -0.184 0.000 0.992 208 Y CA 0.126 57.985 58.100 -0.402 0.000 1.248 208 Y CB 1.294 39.201 38.460 -0.922 0.000 1.124 208 Y HN 0.548 nan 8.280 nan 0.000 0.520 209 T N 1.801 116.388 114.554 0.055 0.000 2.922 209 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 209 T C 0.209 174.865 174.700 -0.073 0.000 1.005 209 T CA -0.801 61.335 62.100 0.059 0.000 0.982 209 T CB 0.596 69.534 68.868 0.116 0.000 1.158 209 T HN 0.750 nan 8.240 nan 0.000 0.566 210 N N 0.894 119.538 118.700 -0.094 0.000 2.588 210 N HA 0.151 4.891 4.740 -0.000 0.000 0.298 210 N C -1.188 174.256 175.510 -0.109 0.000 1.718 210 N CA -0.586 52.298 53.050 -0.277 0.000 0.888 210 N CB 0.347 38.769 38.487 -0.109 0.000 1.389 210 N HN 0.420 nan 8.380 nan 0.000 0.491 211 S N -0.134 115.580 115.700 0.022 0.000 2.721 211 S HA 0.315 4.785 4.470 -0.000 0.000 0.264 211 S C 0.775 175.513 174.600 0.230 0.000 1.161 211 S CA -0.727 57.581 58.200 0.181 0.000 1.113 211 S CB 1.083 64.400 63.200 0.196 0.000 1.079 211 S HN -0.032 nan 8.310 nan 0.000 0.479 212 M N 1.833 121.601 119.600 0.280 0.000 2.706 212 M HA 0.082 4.562 4.480 -0.000 0.000 0.251 212 M C 0.938 177.275 176.300 0.063 0.000 1.070 212 M CA 0.573 55.937 55.300 0.106 0.000 1.073 212 M CB -1.331 31.281 32.600 0.021 0.000 1.449 212 M HN 0.837 nan 8.290 nan 0.000 0.531 213 F N 0.972 120.975 119.950 0.088 0.000 2.147 213 F HA -0.050 4.477 4.527 -0.000 0.000 0.291 213 F C 2.183 178.106 175.800 0.205 0.000 1.093 213 F CA 1.416 59.558 58.000 0.236 0.000 1.263 213 F CB -0.399 38.790 39.000 0.315 0.000 1.036 213 F HN 0.044 nan 8.300 nan 0.000 0.481 214 T N 1.830 116.461 114.554 0.128 0.000 2.746 214 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 214 T C 2.170 176.685 174.700 -0.308 0.000 1.039 214 T CA 2.016 64.119 62.100 0.006 0.000 1.142 214 T CB -0.414 68.466 68.868 0.020 0.000 0.866 214 T HN 0.234 nan 8.240 nan 0.000 0.444 215 I N 1.360 121.686 120.570 -0.408 0.000 2.110 215 I HA -0.133 4.037 4.170 -0.000 0.000 0.236 215 I C 2.196 177.881 176.117 -0.721 0.000 1.068 215 I CA 1.271 62.191 61.300 -0.633 0.000 1.333 215 I CB -0.437 37.319 38.000 -0.405 0.000 1.054 215 I HN 0.262 nan 8.210 nan 0.000 0.402 216 N N 0.491 118.716 118.700 -0.791 0.000 2.651 216 N HA -0.118 4.622 4.740 -0.000 0.000 0.193 216 N C 1.567 176.000 175.510 -1.796 0.000 1.149 216 N CA 0.616 52.910 53.050 -1.259 0.000 0.933 216 N CB -0.014 37.618 38.487 -1.425 0.000 0.974 216 N HN 0.450 nan 8.380 nan 0.000 0.448 217 G N 0.748 108.828 108.800 -1.199 0.000 2.599 217 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.210 217 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.210 217 G C 1.326 175.735 174.900 -0.817 0.000 1.177 217 G CA -0.131 44.374 45.100 -0.991 0.000 0.835 217 G HN 0.102 nan 8.290 nan 0.000 0.575 218 I N 2.014 122.236 120.570 -0.580 0.000 2.226 218 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 218 I C 2.804 178.704 176.117 -0.362 0.000 1.100 218 I CA 2.201 63.287 61.300 -0.356 0.000 1.374 218 I CB -0.065 37.729 38.000 -0.343 0.000 1.057 218 I HN 0.290 nan 8.210 nan 0.000 0.413 219 T N -3.031 111.229 114.554 -0.489 0.000 3.107 219 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 219 T C 1.277 175.740 174.700 -0.395 0.000 1.096 219 T CA 0.216 62.099 62.100 -0.362 0.000 1.012 219 T CB -0.080 68.584 68.868 -0.341 0.000 0.977 219 T HN 0.289 nan 8.240 nan 0.000 0.527 220 N N -0.842 117.533 118.700 -0.540 0.000 3.132 220 N HA 0.135 4.875 4.740 -0.000 0.000 0.292 220 N C 0.893 176.078 175.510 -0.542 0.000 0.904 220 N CA 0.163 52.895 53.050 -0.530 0.000 1.334 220 N CB -0.129 37.957 38.487 -0.668 0.000 1.159 220 N HN 0.171 nan 8.380 nan 0.000 1.241 221 W N 3.671 124.476 121.300 -0.826 0.000 2.317 221 W HA -0.145 4.515 4.660 -0.000 0.000 0.318 221 W C 2.323 177.892 176.519 -1.583 0.000 1.227 221 W CA 1.642 58.142 57.345 -1.409 0.000 1.269 221 W CB -1.556 26.767 29.460 -1.895 0.000 1.155 221 W HN 0.053 nan 8.180 nan 0.000 0.484 222 V N -0.064 119.316 119.914 -0.890 0.000 2.277 222 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 222 V C 2.075 177.913 176.094 -0.427 0.000 1.067 222 V CA 2.575 64.576 62.300 -0.498 0.000 1.047 222 V CB -1.427 30.252 31.823 -0.240 0.000 0.649 222 V HN 0.302 nan 8.190 nan 0.000 0.447 223 Q N 1.326 120.905 119.800 -0.368 0.000 1.948 223 Q HA -0.099 4.241 4.340 -0.000 0.000 0.205 223 Q C 2.547 178.387 176.000 -0.266 0.000 0.992 223 Q CA 2.039 57.687 55.803 -0.259 0.000 0.849 223 Q CB -1.027 27.582 28.738 -0.213 0.000 0.918 223 Q HN 0.728 nan 8.270 nan 0.000 0.421 224 G N 0.402 109.019 108.800 -0.306 0.000 2.507 224 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.221 224 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.221 224 G C 0.765 175.581 174.900 -0.140 0.000 1.119 224 G CA 0.925 45.894 45.100 -0.219 0.000 0.751 224 G HN 0.312 nan 8.290 nan 0.000 0.574 225 W N 0.824 121.881 121.300 -0.405 0.000 2.418 225 W HA 0.159 4.819 4.660 -0.000 0.000 0.292 225 W C 1.712 177.692 176.519 -0.898 0.000 1.213 225 W CA 0.310 57.247 57.345 -0.680 0.000 1.283 225 W CB -0.363 28.515 29.460 -0.971 0.000 1.119 225 W HN 0.150 nan 8.180 nan 0.000 0.542 226 K N 1.377 121.461 120.400 -0.527 0.000 3.358 226 K HA -0.014 4.306 4.320 -0.000 0.000 0.297 226 K C 0.561 177.080 176.600 -0.135 0.000 1.064 226 K CA 0.609 56.699 56.287 -0.329 0.000 1.144 226 K CB -0.221 32.195 32.500 -0.141 0.000 1.289 226 K HN 0.257 nan 8.250 nan 0.000 0.372 227 K N -0.947 119.377 120.400 -0.127 0.000 3.118 227 K HA -0.073 4.247 4.320 -0.000 0.000 0.239 227 K C 0.997 177.589 176.600 -0.013 0.000 2.173 227 K CA 0.267 56.528 56.287 -0.044 0.000 1.423 227 K CB -0.309 32.163 32.500 -0.047 0.000 2.463 227 K HN 0.126 nan 8.250 nan 0.000 0.515 228 N N 1.251 119.944 118.700 -0.012 0.000 2.635 228 N HA -0.028 4.712 4.740 -0.000 0.000 0.191 228 N C 0.915 176.446 175.510 0.035 0.000 1.155 228 N CA 1.128 54.189 53.050 0.018 0.000 0.927 228 N CB 0.196 38.705 38.487 0.037 0.000 0.976 228 N HN 0.443 nan 8.380 nan 0.000 0.448 229 G N -1.667 107.157 108.800 0.041 0.000 2.136 229 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 229 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 229 G C -0.236 174.854 174.900 0.315 0.000 0.989 229 G CA -0.199 45.004 45.100 0.171 0.000 0.682 229 G HN 0.463 nan 8.290 nan 0.000 0.522 230 W N -2.807 118.472 121.300 -0.035 0.000 3.977 230 W HA 0.065 4.725 4.660 -0.000 0.000 0.380 230 W C 0.775 177.080 176.519 -0.358 0.000 1.474 230 W CA 1.115 58.310 57.345 -0.250 0.000 0.756 230 W CB -1.894 27.446 29.460 -0.200 0.000 2.630 230 W HN 1.289 nan 8.180 nan 0.000 1.233 231 K N 0.455 120.783 120.400 -0.120 0.000 2.235 231 K HA 0.736 5.056 4.320 -0.000 0.000 0.266 231 K C 0.346 176.871 176.600 -0.124 0.000 0.980 231 K CA 0.049 56.278 56.287 -0.098 0.000 0.849 231 K CB 1.576 34.067 32.500 -0.016 0.000 1.098 231 K HN 0.233 nan 8.250 nan 0.000 0.445 232 T N 0.733 115.201 114.554 -0.144 0.000 2.906 232 T HA 0.308 4.657 4.350 -0.000 0.000 0.320 232 T C 1.689 176.385 174.700 -0.007 0.000 1.088 232 T CA 0.700 62.751 62.100 -0.082 0.000 1.120 232 T CB 0.024 68.840 68.868 -0.087 0.000 1.000 232 T HN 1.052 nan 8.240 nan 0.000 0.550 233 S N 1.919 117.631 115.700 0.020 0.000 2.641 233 S HA 0.291 4.761 4.470 -0.000 0.000 0.239 233 S C 1.440 176.040 174.600 -0.001 0.000 0.972 233 S CA 0.869 59.079 58.200 0.016 0.000 0.954 233 S CB -0.419 62.785 63.200 0.006 0.000 0.767 233 S HN 1.068 nan 8.310 nan 0.000 0.539 234 A N 0.095 122.907 122.820 -0.012 0.000 2.610 234 A HA 0.603 4.922 4.320 -0.000 0.000 0.291 234 A C 1.029 178.603 177.584 -0.017 0.000 1.116 234 A CA 0.224 52.253 52.037 -0.014 0.000 0.963 234 A CB -0.792 18.198 19.000 -0.017 0.000 1.220 234 A HN 1.695 nan 8.150 nan 0.000 0.530 235 G N -0.547 108.243 108.800 -0.017 0.000 2.434 235 G HA2 0.466 4.426 3.960 -0.000 0.000 0.224 235 G HA3 0.466 4.426 3.960 -0.000 0.000 0.224 235 G C -0.119 174.765 174.900 -0.027 0.000 0.807 235 G CA 0.859 45.948 45.100 -0.018 0.000 1.113 235 G HN 1.972 nan 8.290 nan 0.000 0.327 236 K N 1.757 122.132 120.400 -0.041 0.000 2.675 236 K HA 0.672 4.992 4.320 -0.000 0.000 0.280 236 K C -0.068 176.490 176.600 -0.069 0.000 0.993 236 K CA -0.265 55.994 56.287 -0.048 0.000 0.863 236 K CB 0.520 32.992 32.500 -0.046 0.000 1.438 236 K HN 0.834 nan 8.250 nan 0.000 0.389 237 E N 1.607 121.770 120.200 -0.061 0.000 2.366 237 E HA 0.249 4.599 4.350 -0.000 0.000 0.266 237 E C 0.895 177.432 176.600 -0.104 0.000 1.015 237 E CA -0.145 56.212 56.400 -0.071 0.000 0.906 237 E CB 0.772 30.437 29.700 -0.058 0.000 0.979 237 E HN 0.915 nan 8.360 nan 0.000 0.443 238 V N 1.079 120.901 119.914 -0.153 0.000 2.763 238 V HA 0.030 4.149 4.120 -0.000 0.000 0.306 238 V C 1.048 177.094 176.094 -0.080 0.000 1.059 238 V CA 0.074 62.257 62.300 -0.196 0.000 1.138 238 V CB 0.193 31.806 31.823 -0.349 0.000 0.940 238 V HN 0.679 nan 8.190 nan 0.000 0.489 239 I N 2.814 123.379 120.570 -0.008 0.000 3.883 239 I HA 0.178 4.347 4.170 -0.000 0.000 0.326 239 I C 0.629 176.781 176.117 0.059 0.000 1.283 239 I CA 0.424 61.734 61.300 0.017 0.000 1.161 239 I CB -0.290 37.723 38.000 0.021 0.000 1.012 239 I HN 0.783 nan 8.210 nan 0.000 0.421 240 N N 0.248 119.029 118.700 0.136 0.000 2.365 240 N HA 0.102 4.842 4.740 -0.000 0.000 0.257 240 N C 1.471 177.057 175.510 0.127 0.000 1.287 240 N CA 0.165 53.291 53.050 0.128 0.000 0.882 240 N CB 0.456 39.051 38.487 0.180 0.000 1.250 240 N HN 0.029 nan 8.380 nan 0.000 0.507 241 K N 1.145 121.558 120.400 0.022 0.000 2.001 241 K HA -0.254 4.066 4.320 -0.000 0.000 0.223 241 K C 2.113 178.631 176.600 -0.136 0.000 1.055 241 K CA 2.373 58.533 56.287 -0.211 0.000 0.965 241 K CB -1.803 30.365 32.500 -0.553 0.000 0.730 241 K HN 0.459 nan 8.250 nan 0.000 0.449 242 E N 1.708 121.831 120.200 -0.128 0.000 2.339 242 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 242 E C 1.914 178.532 176.600 0.030 0.000 1.015 242 E CA 1.718 58.087 56.400 -0.052 0.000 0.841 242 E CB -0.754 28.926 29.700 -0.033 0.000 0.754 242 E HN 0.760 nan 8.360 nan 0.000 0.508 243 D N -1.161 119.249 120.400 0.018 0.000 2.144 243 D HA 0.015 4.655 4.640 -0.000 0.000 0.207 243 D C 1.753 177.972 176.300 -0.135 0.000 0.970 243 D CA 0.916 54.889 54.000 -0.045 0.000 0.853 243 D CB -0.285 40.412 40.800 -0.172 0.000 1.007 243 D HN 0.504 nan 8.370 nan 0.000 0.469 244 F N 1.179 121.230 119.950 0.168 0.000 2.206 244 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 244 F C 2.473 178.396 175.800 0.205 0.000 1.090 244 F CA 0.321 58.445 58.000 0.207 0.000 1.323 244 F CB -0.774 38.458 39.000 0.386 0.000 1.028 244 F HN -0.190 nan 8.300 nan 0.000 0.492 245 V N -0.232 119.888 119.914 0.343 0.000 2.720 245 V HA -0.241 3.879 4.120 -0.000 0.000 0.256 245 V C 2.374 178.557 176.094 0.148 0.000 1.082 245 V CA 1.527 63.972 62.300 0.242 0.000 1.101 245 V CB -1.357 30.508 31.823 0.070 0.000 0.693 245 V HN 0.349 nan 8.190 nan 0.000 0.479 246 A N -0.258 122.618 122.820 0.094 0.000 1.878 246 A HA -0.015 4.305 4.320 -0.000 0.000 0.213 246 A C 2.061 179.670 177.584 0.041 0.000 1.192 246 A CA 1.256 53.319 52.037 0.043 0.000 0.619 246 A CB -0.393 18.600 19.000 -0.012 0.000 0.837 246 A HN 0.406 nan 8.150 nan 0.000 0.446 247 L N 0.304 121.551 121.223 0.040 0.000 2.027 247 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 247 L C 2.320 179.276 176.870 0.144 0.000 1.074 247 L CA 2.571 57.460 54.840 0.081 0.000 0.745 247 L CB -0.602 41.523 42.059 0.109 0.000 0.898 247 L HN 0.602 nan 8.230 nan 0.000 0.433 248 E N -0.455 119.854 120.200 0.181 0.000 2.114 248 E HA -0.343 4.007 4.350 -0.000 0.000 0.199 248 E C 2.426 179.104 176.600 0.130 0.000 1.008 248 E CA 1.620 58.122 56.400 0.170 0.000 0.810 248 E CB -0.183 29.632 29.700 0.192 0.000 0.739 248 E HN 0.452 nan 8.360 nan 0.000 0.456 249 R N -0.003 120.567 120.500 0.117 0.000 2.083 249 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 249 R C 2.145 178.493 176.300 0.079 0.000 1.137 249 R CA 1.393 57.547 56.100 0.090 0.000 0.951 249 R CB -0.197 30.151 30.300 0.079 0.000 0.851 249 R HN 0.158 nan 8.270 nan 0.000 0.434 250 L N 0.490 121.762 121.223 0.082 0.000 2.622 250 L HA -0.016 4.324 4.340 -0.000 0.000 0.233 250 L C 1.688 178.606 176.870 0.079 0.000 1.156 250 L CA 1.173 56.057 54.840 0.074 0.000 0.866 250 L CB 0.001 42.104 42.059 0.074 0.000 0.980 250 L HN 0.167 nan 8.230 nan 0.000 0.448 251 T N -2.628 111.982 114.554 0.094 0.000 3.031 251 T HA 0.048 4.398 4.350 -0.000 0.000 0.254 251 T C 0.868 175.606 174.700 0.064 0.000 1.060 251 T CA -0.003 62.154 62.100 0.095 0.000 1.135 251 T CB 0.028 68.975 68.868 0.133 0.000 0.896 251 T HN 0.107 nan 8.240 nan 0.000 0.472 252 Q N 0.985 120.822 119.800 0.061 0.000 2.300 252 Q HA 0.376 4.716 4.340 -0.000 0.000 0.280 252 Q C 1.341 177.360 176.000 0.032 0.000 1.033 252 Q CA 0.653 56.484 55.803 0.045 0.000 0.903 252 Q CB 0.042 28.808 28.738 0.047 0.000 1.195 252 Q HN 0.570 nan 8.270 nan 0.000 0.386 253 G N 1.827 110.640 108.800 0.022 0.000 2.148 253 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 253 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 253 G C 0.006 174.908 174.900 0.005 0.000 0.981 253 G CA 0.120 45.227 45.100 0.011 0.000 0.670 253 G HN 0.392 nan 8.290 nan 0.000 0.528 254 M N -0.123 119.482 119.600 0.009 0.000 2.598 254 M HA 0.566 5.046 4.480 -0.000 0.000 0.317 254 M C -0.777 175.518 176.300 -0.009 0.000 1.179 254 M CA -1.016 54.282 55.300 -0.003 0.000 0.936 254 M CB 1.693 34.293 32.600 -0.000 0.000 1.713 254 M HN 0.113 nan 8.290 nan 0.000 0.460 255 D N 2.104 122.493 120.400 -0.018 0.000 2.400 255 D HA 0.390 5.030 4.640 -0.000 0.000 0.272 255 D C -1.104 175.202 176.300 0.009 0.000 1.220 255 D CA -0.213 53.792 54.000 0.009 0.000 0.897 255 D CB 0.486 41.295 40.800 0.015 0.000 1.134 255 D HN 0.232 nan 8.370 nan 0.000 0.507 256 I N 1.916 122.409 120.570 -0.129 0.000 2.396 256 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 256 I C 0.354 176.229 176.117 -0.404 0.000 0.999 256 I CA -0.430 60.642 61.300 -0.379 0.000 1.310 256 I CB 1.429 38.946 38.000 -0.805 0.000 1.404 256 I HN 0.457 nan 8.210 nan 0.000 0.496 257 Q N 6.152 125.672 119.800 -0.466 0.000 2.560 257 Q HA 0.219 4.559 4.340 -0.000 0.000 0.238 257 Q C -1.449 174.296 176.000 -0.426 0.000 1.079 257 Q CA -0.604 54.958 55.803 -0.400 0.000 0.866 257 Q CB 0.538 28.983 28.738 -0.488 0.000 1.153 257 Q HN 0.523 nan 8.270 nan 0.000 0.530 258 W N 4.058 125.228 121.300 -0.217 0.000 2.397 258 W HA 0.170 4.830 4.660 -0.000 0.000 0.327 258 W C 0.112 176.454 176.519 -0.294 0.000 1.421 258 W CA -0.363 56.844 57.345 -0.230 0.000 1.288 258 W CB 0.389 29.750 29.460 -0.167 0.000 1.312 258 W HN 0.461 nan 8.180 nan 0.000 0.559 259 M N 4.160 123.660 119.600 -0.166 0.000 2.253 259 M HA 0.163 4.642 4.480 -0.000 0.000 0.314 259 M C -0.740 175.468 176.300 -0.153 0.000 1.019 259 M CA -0.604 54.479 55.300 -0.361 0.000 0.932 259 M CB 0.997 32.938 32.600 -1.098 0.000 1.606 259 M HN 0.304 nan 8.290 nan 0.000 0.430 260 H N 5.609 124.618 119.070 -0.102 0.000 2.685 260 H HA 0.470 5.025 4.556 -0.000 0.000 0.286 260 H C -1.058 174.308 175.328 0.063 0.000 1.102 260 H CA -0.569 55.477 56.048 -0.004 0.000 1.254 260 H CB 0.302 30.053 29.762 -0.019 0.000 1.397 260 H HN 0.630 nan 8.280 nan 0.000 0.473 261 V N 4.617 124.543 119.914 0.020 0.000 2.655 261 V HA 0.249 4.369 4.120 -0.000 0.000 0.300 261 V C -2.302 173.843 176.094 0.086 0.000 1.044 261 V CA -1.345 61.040 62.300 0.142 0.000 1.095 261 V CB 0.409 32.337 31.823 0.175 0.000 0.952 261 V HN 0.555 nan 8.190 nan 0.000 0.485 262 P HA 0.195 nan 4.420 nan 0.000 0.278 262 P C 0.999 178.396 177.300 0.161 0.000 1.270 262 P CA 0.790 64.029 63.100 0.232 0.000 0.800 262 P CB 0.081 31.881 31.700 0.166 0.000 1.142 263 G N -0.832 108.056 108.800 0.146 0.000 2.609 263 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.167 263 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.167 263 G C 0.099 175.109 174.900 0.183 0.000 1.668 263 G CA 0.196 45.351 45.100 0.091 0.000 0.886 263 G HN 0.612 nan 8.290 nan 0.000 0.378 264 H N 0.879 119.982 119.070 0.056 0.000 2.794 264 H HA 0.183 4.739 4.556 -0.000 0.000 0.256 264 H C 2.164 177.521 175.328 0.048 0.000 1.637 264 H CA -0.058 56.015 56.048 0.043 0.000 1.222 264 H CB 0.216 29.996 29.762 0.030 0.000 1.545 264 H HN 0.413 nan 8.280 nan 0.000 0.518 265 S N 0.145 115.950 115.700 0.177 0.000 2.359 265 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 265 S C 1.877 176.542 174.600 0.107 0.000 1.038 265 S CA 1.164 59.444 58.200 0.133 0.000 1.051 265 S CB -0.116 63.168 63.200 0.139 0.000 0.944 265 S HN 0.646 nan 8.310 nan 0.000 0.433 266 G N 0.042 108.903 108.800 0.101 0.000 2.215 266 G HA2 0.026 3.986 3.960 -0.000 0.000 0.187 266 G HA3 0.026 3.986 3.960 -0.000 0.000 0.187 266 G C -0.376 174.543 174.900 0.032 0.000 1.039 266 G CA -0.235 44.890 45.100 0.042 0.000 0.771 266 G HN 0.559 nan 8.290 nan 0.000 0.507 267 F N 2.259 122.170 119.950 -0.065 0.000 2.397 267 F HA 0.647 5.174 4.527 -0.000 0.000 0.331 267 F C 1.539 177.209 175.800 -0.217 0.000 1.090 267 F CA -1.413 56.514 58.000 -0.120 0.000 1.065 267 F CB 0.560 39.497 39.000 -0.104 0.000 1.184 267 F HN -0.075 nan 8.300 nan 0.000 0.499 268 I N 3.759 123.701 120.570 -1.047 0.000 2.065 268 I HA -0.298 3.872 4.170 -0.000 0.000 0.236 268 I C 2.538 178.334 176.117 -0.534 0.000 1.028 268 I CA 1.896 62.735 61.300 -0.768 0.000 1.299 268 I CB -2.315 35.131 38.000 -0.923 0.000 1.015 268 I HN 0.845 nan 8.210 nan 0.000 0.396 269 G N 1.892 110.399 108.800 -0.487 0.000 2.870 269 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.237 269 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.237 269 G C 1.486 176.135 174.900 -0.419 0.000 1.209 269 G CA 1.594 46.097 45.100 -0.996 0.000 0.769 269 G HN 0.518 nan 8.290 nan 0.000 0.704 270 N N 1.236 119.894 118.700 -0.070 0.000 2.247 270 N HA -0.127 4.612 4.740 -0.000 0.000 0.189 270 N C 2.103 177.583 175.510 -0.051 0.000 1.009 270 N CA 1.822 54.909 53.050 0.063 0.000 0.872 270 N CB -0.248 38.316 38.487 0.129 0.000 0.980 270 N HN 0.703 nan 8.380 nan 0.000 0.436 271 E N 0.262 120.368 120.200 -0.157 0.000 1.999 271 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 271 E C 1.727 178.202 176.600 -0.207 0.000 0.995 271 E CA 0.767 57.057 56.400 -0.183 0.000 0.825 271 E CB -0.147 29.412 29.700 -0.235 0.000 0.777 271 E HN 0.346 nan 8.360 nan 0.000 0.459 272 E N 0.774 120.753 120.200 -0.369 0.000 2.130 272 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 272 E C 1.964 178.477 176.600 -0.144 0.000 0.998 272 E CA 1.155 57.342 56.400 -0.355 0.000 0.806 272 E CB -0.386 28.787 29.700 -0.879 0.000 0.738 272 E HN 0.257 nan 8.360 nan 0.000 0.459 273 A N 1.577 124.328 122.820 -0.115 0.000 1.858 273 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 273 A C 2.017 179.620 177.584 0.032 0.000 1.190 273 A CA 1.873 53.935 52.037 0.042 0.000 0.617 273 A CB -0.718 18.343 19.000 0.102 0.000 0.827 273 A HN 0.226 nan 8.150 nan 0.000 0.443 274 D N -1.290 119.112 120.400 0.003 0.000 2.351 274 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 274 D C 1.891 178.191 176.300 0.000 0.000 0.968 274 D CA 0.998 55.005 54.000 0.012 0.000 0.899 274 D CB -0.039 40.761 40.800 -0.000 0.000 0.907 274 D HN 0.494 nan 8.370 nan 0.000 0.514 275 R N -0.732 119.760 120.500 -0.014 0.000 2.041 275 R HA 0.102 4.442 4.340 -0.000 0.000 0.221 275 R C 2.366 178.680 176.300 0.023 0.000 1.196 275 R CA 0.363 56.458 56.100 -0.009 0.000 0.969 275 R CB -0.283 29.998 30.300 -0.031 0.000 0.858 275 R HN 0.151 nan 8.270 nan 0.000 0.444 276 L N 0.992 122.243 121.223 0.046 0.000 1.997 276 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 276 L C 2.747 179.656 176.870 0.065 0.000 1.074 276 L CA 1.683 56.566 54.840 0.071 0.000 0.763 276 L CB -0.800 41.326 42.059 0.112 0.000 0.890 276 L HN 0.375 nan 8.230 nan 0.000 0.434 277 A N 0.082 122.942 122.820 0.066 0.000 1.896 277 A HA -0.354 3.966 4.320 -0.000 0.000 0.220 277 A C 2.340 179.953 177.584 0.049 0.000 1.206 277 A CA 2.556 54.631 52.037 0.063 0.000 0.647 277 A CB -0.683 18.355 19.000 0.063 0.000 0.828 277 A HN 0.333 nan 8.150 nan 0.000 0.455 278 R N -0.173 120.350 120.500 0.039 0.000 2.083 278 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 278 R C 2.006 178.324 176.300 0.029 0.000 1.137 278 R CA 1.904 58.022 56.100 0.030 0.000 0.951 278 R CB -0.485 29.828 30.300 0.021 0.000 0.851 278 R HN 0.596 nan 8.270 nan 0.000 0.434 279 E N -0.760 119.460 120.200 0.033 0.000 2.171 279 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 279 E C 1.901 178.521 176.600 0.033 0.000 0.997 279 E CA 1.436 57.856 56.400 0.032 0.000 0.810 279 E CB -0.651 29.072 29.700 0.038 0.000 0.738 279 E HN 0.596 nan 8.360 nan 0.000 0.467 280 G N 1.218 110.041 108.800 0.040 0.000 2.442 280 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 280 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 280 G C 1.682 176.599 174.900 0.029 0.000 1.141 280 G CA 1.114 46.237 45.100 0.039 0.000 0.763 280 G HN 0.411 nan 8.290 nan 0.000 0.554 281 A N 0.118 122.953 122.820 0.026 0.000 2.168 281 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 281 A C 2.157 179.750 177.584 0.016 0.000 1.152 281 A CA 1.360 53.408 52.037 0.019 0.000 0.716 281 A CB -0.148 18.863 19.000 0.018 0.000 0.794 281 A HN 0.395 nan 8.150 nan 0.000 0.465 282 K N -0.560 119.851 120.400 0.018 0.000 2.393 282 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 282 K C 1.470 178.079 176.600 0.015 0.000 1.026 282 K CA 0.099 56.395 56.287 0.015 0.000 1.064 282 K CB 0.153 32.663 32.500 0.016 0.000 0.833 282 K HN 0.605 nan 8.250 nan 0.000 0.521 283 Q N 0.454 120.264 119.800 0.017 0.000 2.480 283 Q HA 0.063 4.403 4.340 -0.000 0.000 0.580 283 Q C 0.225 176.232 176.000 0.013 0.000 1.058 283 Q CA 0.579 56.393 55.803 0.017 0.000 0.593 283 Q CB 0.358 29.109 28.738 0.021 0.000 4.374 283 Q HN 0.158 nan 8.270 nan 0.000 0.282 284 S N 0.000 115.707 115.700 0.012 0.000 2.498 284 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 284 S CA 0.000 58.205 58.200 0.009 0.000 1.107 284 S CB 0.000 63.205 63.200 0.008 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517