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 1a09_1_B DATA FIRST_RESID 148 DATA SEQUENCE AEEWYFGKIT RRESERLLLN AENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFNSLQ QLVAYYSKHA DGLCHRLTTV DATA SEQUENCE CP 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 148 A HA 0.000 nan 4.320 nan 0.000 0.244 148 A C 0.000 177.428 177.584 -0.260 0.000 1.274 148 A CA 0.000 51.937 52.037 -0.166 0.000 0.836 148 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 149 E N 1.889 121.832 120.200 -0.429 0.000 2.344 149 E HA 0.054 nan 4.350 nan 0.000 0.270 149 E C 1.506 177.715 176.600 -0.651 0.000 1.021 149 E CA -0.129 55.810 56.400 -0.769 0.000 0.887 149 E CB 0.528 29.246 29.700 -1.637 0.000 0.997 149 E HN 0.065 8.178 8.360 -0.411 0.000 0.429 150 E N 3.607 123.513 120.200 -0.489 0.000 2.204 150 E HA -0.227 nan 4.350 nan 0.000 0.195 150 E C -0.387 176.130 176.600 -0.137 0.000 0.990 150 E CA 2.067 58.314 56.400 -0.255 0.000 0.821 150 E CB -0.451 29.187 29.700 -0.104 0.000 0.750 150 E HN 0.573 8.670 8.360 -0.439 0.000 0.477 151 W N -6.804 114.546 121.300 0.083 0.000 3.139 151 W HA 0.065 nan 4.660 nan 0.000 0.260 151 W C -1.401 175.311 176.519 0.323 0.000 1.312 151 W CA -2.124 55.294 57.345 0.122 0.000 1.606 151 W CB 0.051 29.541 29.460 0.050 0.000 1.118 151 W HN -0.688 6.932 8.180 -0.879 0.033 0.675 152 Y N 1.047 121.346 120.300 -0.002 0.000 2.383 152 Y HA -0.012 nan 4.550 nan 0.000 0.344 152 Y C -0.972 175.003 175.900 0.126 0.000 0.986 152 Y CA -0.189 57.995 58.100 0.140 0.000 1.175 152 Y CB 0.527 38.848 38.460 -0.231 0.000 1.152 152 Y HN -0.518 7.414 8.280 -0.295 0.171 0.511 153 F N 7.460 127.147 119.950 -0.438 0.000 2.727 153 F HA 0.101 nan 4.527 nan 0.000 0.302 153 F C 0.313 175.830 175.800 -0.472 0.000 1.097 153 F CA 0.542 58.335 58.000 -0.345 0.000 1.330 153 F CB 0.475 39.371 39.000 -0.173 0.000 1.084 153 F HN 0.714 9.070 8.300 0.093 0.000 0.578 154 G N -0.169 108.098 108.800 -0.887 0.000 2.527 154 G HA2 -0.485 nan 3.960 nan 0.000 0.268 154 G HA3 -0.485 nan 3.960 nan 0.000 0.268 154 G C -1.610 173.215 174.900 -0.126 0.000 1.175 154 G CA 0.168 44.988 45.100 -0.466 0.000 0.962 154 G HN -0.706 6.382 8.290 -1.931 0.043 0.560 155 K N 4.798 125.192 120.400 -0.010 0.000 2.150 155 K HA 0.222 nan 4.320 nan 0.000 0.261 155 K C -0.516 176.094 176.600 0.017 0.000 1.127 155 K CA -0.897 55.402 56.287 0.020 0.000 0.989 155 K CB -1.075 31.445 32.500 0.034 0.000 1.475 155 K HN 0.171 8.422 8.250 0.003 0.000 0.391 156 I N -0.331 120.251 120.570 0.022 0.000 3.002 156 I HA 0.722 nan 4.170 nan 0.000 0.310 156 I C -1.219 174.904 176.117 0.011 0.000 1.087 156 I CA -2.688 58.629 61.300 0.029 0.000 1.017 156 I CB 3.877 41.914 38.000 0.061 0.000 1.226 156 I HN -0.633 7.589 8.210 0.019 0.000 0.443 157 T N -3.423 111.132 114.554 0.001 0.000 2.816 157 T HA 0.324 nan 4.350 nan 0.000 0.282 157 T C 1.156 175.838 174.700 -0.029 0.000 0.993 157 T CA -1.362 60.727 62.100 -0.017 0.000 0.994 157 T CB 1.865 70.722 68.868 -0.019 0.000 1.025 157 T HN 0.133 8.721 8.240 0.007 -0.344 0.529 158 R N 2.843 123.302 120.500 -0.069 0.000 2.083 158 R HA -0.424 nan 4.340 nan 0.000 0.237 158 R C 1.570 177.835 176.300 -0.059 0.000 1.137 158 R CA 3.921 59.947 56.100 -0.123 0.000 0.951 158 R CB -0.134 30.002 30.300 -0.274 0.000 0.851 158 R HN 0.503 9.114 8.270 -0.076 -0.387 0.434 159 R N -1.373 119.097 120.500 -0.050 0.000 2.081 159 R HA -0.327 nan 4.340 nan 0.000 0.235 159 R C 2.246 178.541 176.300 -0.008 0.000 1.131 159 R CA 3.380 59.466 56.100 -0.024 0.000 0.960 159 R CB -0.423 29.862 30.300 -0.026 0.000 0.856 159 R HN 0.120 8.355 8.270 -0.059 0.000 0.436 160 E N -1.088 119.107 120.200 -0.009 0.000 2.077 160 E HA -0.402 nan 4.350 nan 0.000 0.193 160 E C 2.344 178.934 176.600 -0.016 0.000 0.989 160 E CA 3.220 59.619 56.400 -0.002 0.000 0.800 160 E CB -0.248 29.457 29.700 0.009 0.000 0.746 160 E HN -0.049 8.303 8.360 -0.013 0.000 0.452 161 S N -0.489 115.199 115.700 -0.020 0.000 2.399 161 S HA -0.347 nan 4.470 nan 0.000 0.231 161 S C 2.251 176.831 174.600 -0.034 0.000 1.022 161 S CA 3.777 61.942 58.200 -0.058 0.000 0.983 161 S CB -0.617 62.578 63.200 -0.008 0.000 0.803 161 S HN 0.020 8.253 8.310 -0.009 0.072 0.480 162 E N 2.409 122.623 120.200 0.024 0.000 2.072 162 E HA -0.325 nan 4.350 nan 0.000 0.190 162 E C 2.491 179.085 176.600 -0.009 0.000 0.982 162 E CA 3.033 59.446 56.400 0.022 0.000 0.803 162 E CB -0.224 29.506 29.700 0.051 0.000 0.755 162 E HN -0.338 7.942 8.360 0.036 0.101 0.453 163 R N -0.349 120.145 120.500 -0.009 0.000 2.075 163 R HA -0.286 nan 4.340 nan 0.000 0.232 163 R C 2.808 179.098 176.300 -0.017 0.000 1.126 163 R CA 3.294 59.389 56.100 -0.009 0.000 0.963 163 R CB -0.056 30.243 30.300 -0.002 0.000 0.858 163 R HN -0.343 7.924 8.270 -0.005 0.000 0.435 164 L N -1.385 119.818 121.223 -0.034 0.000 2.017 164 L HA -0.338 nan 4.340 nan 0.000 0.208 164 L C 2.895 179.725 176.870 -0.067 0.000 1.073 164 L CA 2.999 57.814 54.840 -0.043 0.000 0.745 164 L CB -0.293 41.711 42.059 -0.091 0.000 0.894 164 L HN 0.198 8.404 8.230 -0.039 0.000 0.432 165 L N -2.386 118.779 121.223 -0.097 0.000 2.093 165 L HA -0.250 nan 4.340 nan 0.000 0.208 165 L C 1.825 178.670 176.870 -0.042 0.000 1.085 165 L CA 2.695 57.483 54.840 -0.087 0.000 0.755 165 L CB 0.097 42.098 42.059 -0.096 0.000 0.904 165 L HN -0.355 7.813 8.230 -0.103 0.000 0.435 166 L N -4.023 117.185 121.223 -0.026 0.000 2.592 166 L HA -0.118 nan 4.340 nan 0.000 0.227 166 L C 1.124 177.993 176.870 -0.002 0.000 1.127 166 L CA 0.762 55.597 54.840 -0.008 0.000 0.884 166 L CB -0.490 41.567 42.059 -0.003 0.000 1.065 166 L HN 0.140 8.271 8.230 -0.028 0.082 0.457 167 N N -0.051 118.646 118.700 -0.005 0.000 2.205 167 N HA -0.201 nan 4.740 nan 0.000 0.186 167 N C -0.642 174.871 175.510 0.004 0.000 1.015 167 N CA 1.564 54.615 53.050 0.002 0.000 0.862 167 N CB 0.650 39.141 38.487 0.006 0.000 0.986 167 N HN -0.275 7.931 8.380 -0.012 0.167 0.429 168 A N -3.045 119.777 122.820 0.003 0.000 2.485 168 A HA 0.205 nan 4.320 nan 0.000 0.292 168 A C -2.347 175.239 177.584 0.003 0.000 1.147 168 A CA -0.882 51.158 52.037 0.004 0.000 0.750 168 A CB 1.916 20.918 19.000 0.004 0.000 1.331 168 A HN -0.552 7.574 8.150 -0.001 0.023 0.419 169 E N -0.772 119.430 120.200 0.003 0.000 2.029 169 E HA -0.007 nan 4.350 nan 0.000 0.276 169 E C -1.214 175.384 176.600 -0.004 0.000 1.163 169 E CA -0.211 56.190 56.400 0.002 0.000 0.909 169 E CB -0.976 28.722 29.700 -0.003 0.000 1.046 169 E HN 0.307 8.668 8.360 0.002 0.000 0.406 170 N N 3.005 121.702 118.700 -0.005 0.000 2.384 170 N HA 0.342 nan 4.740 nan 0.000 0.301 170 N C -2.324 173.175 175.510 -0.020 0.000 1.133 170 N CA -1.949 51.095 53.050 -0.011 0.000 0.853 170 N CB 1.606 40.085 38.487 -0.013 0.000 1.241 170 N HN 0.103 8.484 8.380 0.001 0.000 0.502 171 P HA 0.006 nan 4.420 nan 0.000 0.269 171 P C -1.254 175.987 177.300 -0.099 0.000 1.215 171 P CA -0.134 62.935 63.100 -0.051 0.000 0.780 171 P CB 0.940 32.622 31.700 -0.031 0.000 0.898 172 R N 1.072 121.465 120.500 -0.179 0.000 2.638 172 R HA -0.346 nan 4.340 nan 0.000 0.268 172 R C 1.096 177.070 176.300 -0.543 0.000 1.006 172 R CA 1.475 57.366 56.100 -0.348 0.000 1.088 172 R CB -0.054 29.938 30.300 -0.514 0.000 0.950 172 R HN 0.396 8.582 8.270 -0.141 0.000 0.419 173 G N 3.073 111.674 108.800 -0.332 0.000 2.175 173 G HA2 -0.335 nan 3.960 nan 0.000 0.244 173 G HA3 -0.335 nan 3.960 nan 0.000 0.244 173 G C 0.027 174.991 174.900 0.107 0.000 0.982 173 G CA -0.107 44.939 45.100 -0.089 0.000 0.641 173 G HN 0.628 8.682 8.290 -0.206 0.113 0.527 174 T N 4.845 119.435 114.554 0.060 0.000 2.916 174 T HA 0.461 nan 4.350 nan 0.000 0.303 174 T C -1.308 173.478 174.700 0.144 0.000 1.025 174 T CA 2.559 64.717 62.100 0.097 0.000 1.142 174 T CB -0.110 68.757 68.868 -0.001 0.000 0.947 174 T HN -0.614 7.553 8.240 -0.024 0.058 0.544 175 F N 1.557 121.485 119.950 -0.037 0.000 2.715 175 F HA 1.164 nan 4.527 nan 0.000 0.318 175 F C -3.252 172.525 175.800 -0.039 0.000 1.141 175 F CA -2.383 55.586 58.000 -0.052 0.000 0.950 175 F CB 3.318 42.286 39.000 -0.053 0.000 1.374 175 F HN 0.314 8.488 8.300 -0.211 0.000 0.477 176 L N -7.206 113.992 121.223 -0.042 0.000 2.622 176 L HA 0.751 nan 4.340 nan 0.000 0.258 176 L C -2.384 174.629 176.870 0.238 0.000 0.996 176 L CA -0.648 54.158 54.840 -0.056 0.000 0.858 176 L CB 3.147 44.873 42.059 -0.554 0.000 1.449 176 L HN 0.103 8.446 8.230 0.187 0.000 0.411 177 V N -0.183 119.969 119.914 0.397 0.000 2.555 177 V HA 0.819 nan 4.120 nan 0.000 0.302 177 V C -1.743 174.518 176.094 0.278 0.000 1.038 177 V CA -1.173 61.372 62.300 0.407 0.000 0.887 177 V CB 1.864 34.044 31.823 0.593 0.000 0.991 177 V HN 0.796 9.306 8.190 0.534 0.000 0.434 178 R N 2.859 123.508 120.500 0.249 0.000 2.781 178 R HA 0.800 nan 4.340 nan 0.000 0.269 178 R C -1.503 174.970 176.300 0.289 0.000 1.025 178 R CA -2.316 53.859 56.100 0.124 0.000 0.914 178 R CB 3.163 33.503 30.300 0.067 0.000 1.236 178 R HN 0.923 9.377 8.270 0.307 0.000 0.465 179 E N 0.312 120.629 120.200 0.194 0.000 2.383 179 E HA -0.059 nan 4.350 nan 0.000 0.264 179 E C -0.861 175.765 176.600 0.044 0.000 1.050 179 E CA 0.273 56.732 56.400 0.099 0.000 0.896 179 E CB 0.750 30.473 29.700 0.039 0.000 0.982 179 E HN 0.067 8.370 8.360 0.098 0.116 0.424 180 S N 2.868 118.559 115.700 -0.016 0.000 2.548 180 S HA -0.086 nan 4.470 nan 0.000 0.277 180 S C 0.243 174.827 174.600 -0.027 0.000 1.315 180 S CA -0.581 57.615 58.200 -0.007 0.000 1.050 180 S CB 0.601 63.793 63.200 -0.014 0.000 0.918 180 S HN 0.146 8.397 8.310 -0.099 0.000 0.497 181 E N 5.190 125.374 120.200 -0.027 0.000 2.051 181 E HA -0.043 nan 4.350 nan 0.000 0.189 181 E C 0.969 177.550 176.600 -0.032 0.000 0.979 181 E CA 2.027 58.408 56.400 -0.031 0.000 0.803 181 E CB 0.265 29.941 29.700 -0.040 0.000 0.761 181 E HN 0.572 8.914 8.360 -0.030 0.000 0.451 182 T N -7.005 107.528 114.554 -0.035 0.000 3.067 182 T HA 0.117 nan 4.350 nan 0.000 0.257 182 T C 0.426 175.112 174.700 -0.024 0.000 1.105 182 T CA 0.136 62.218 62.100 -0.030 0.000 1.104 182 T CB 0.534 69.382 68.868 -0.035 0.000 0.925 182 T HN -0.306 7.911 8.240 -0.039 0.000 0.498 183 T N 5.953 120.491 114.554 -0.025 0.000 2.864 183 T HA 0.192 nan 4.350 nan 0.000 0.299 183 T C -1.294 173.382 174.700 -0.041 0.000 1.011 183 T CA -0.013 62.073 62.100 -0.024 0.000 0.975 183 T CB 1.108 69.968 68.868 -0.013 0.000 0.962 183 T HN -0.353 7.870 8.240 -0.028 0.000 0.448 184 K N 5.571 125.949 120.400 -0.036 0.000 2.448 184 K HA 0.068 nan 4.320 nan 0.000 0.278 184 K C 0.431 176.994 176.600 -0.061 0.000 1.009 184 K CA 0.701 56.960 56.287 -0.047 0.000 0.995 184 K CB -0.228 32.256 32.500 -0.027 0.000 0.917 184 K HN 0.533 8.769 8.250 -0.025 0.000 0.481 185 G N 0.545 109.283 108.800 -0.103 0.000 2.320 185 G HA2 -0.258 nan 3.960 nan 0.000 0.242 185 G HA3 -0.258 nan 3.960 nan 0.000 0.242 185 G C -0.868 173.914 174.900 -0.196 0.000 1.033 185 G CA -0.124 44.908 45.100 -0.112 0.000 0.620 185 G HN 0.517 8.736 8.290 -0.118 0.000 0.517 186 A N 0.904 123.623 122.820 -0.169 0.000 2.264 186 A HA 0.344 nan 4.320 nan 0.000 0.304 186 A C -1.620 175.799 177.584 -0.274 0.000 1.100 186 A CA -0.494 51.477 52.037 -0.109 0.000 0.839 186 A CB 1.599 20.590 19.000 -0.014 0.000 1.121 186 A HN -0.608 7.370 8.150 -0.122 0.099 0.496 187 Y N -3.131 117.254 120.300 0.142 0.000 2.659 187 Y HA 0.768 nan 4.550 nan 0.000 0.333 187 Y C -0.781 175.196 175.900 0.128 0.000 1.064 187 Y CA -1.723 56.476 58.100 0.165 0.000 1.141 187 Y CB 4.402 42.993 38.460 0.218 0.000 1.316 187 Y HN 0.212 8.702 8.280 0.349 0.000 0.509 188 C N -0.809 118.688 119.300 0.329 0.000 2.535 188 C HA 0.691 nan 4.460 nan 0.000 0.319 188 C C -2.003 173.130 174.990 0.237 0.000 1.171 188 C CA -0.549 58.610 59.018 0.234 0.000 1.394 188 C CB 2.722 30.573 27.740 0.186 0.000 1.990 188 C HN 0.872 9.344 8.230 0.403 0.000 0.466 189 L N 4.736 126.086 121.223 0.212 0.000 2.265 189 L HA 0.579 nan 4.340 nan 0.000 0.289 189 L C -2.086 174.903 176.870 0.198 0.000 1.033 189 L CA -1.035 53.916 54.840 0.185 0.000 0.814 189 L CB 1.867 43.976 42.059 0.083 0.000 1.203 189 L HN 0.939 9.302 8.230 0.222 0.000 0.423 190 S N 7.968 123.747 115.700 0.132 0.000 2.437 190 S HA 0.615 nan 4.470 nan 0.000 0.305 190 S C -1.847 172.760 174.600 0.011 0.000 1.109 190 S CA -0.673 57.508 58.200 -0.031 0.000 1.099 190 S CB 1.020 64.215 63.200 -0.008 0.000 1.004 190 S HN 0.306 8.707 8.310 0.152 0.000 0.475 191 V N 4.318 124.219 119.914 -0.020 0.000 2.638 191 V HA 0.619 nan 4.120 nan 0.000 0.306 191 V C -1.274 174.816 176.094 -0.006 0.000 1.052 191 V CA -1.425 60.913 62.300 0.062 0.000 0.885 191 V CB 3.294 35.192 31.823 0.124 0.000 0.999 191 V HN 0.686 8.793 8.190 -0.138 0.000 0.424 192 S N 4.610 120.307 115.700 -0.005 0.000 2.601 192 S HA 0.676 nan 4.470 nan 0.000 0.271 192 S C -1.183 173.410 174.600 -0.011 0.000 1.305 192 S CA -0.643 57.544 58.200 -0.022 0.000 1.022 192 S CB 1.095 64.284 63.200 -0.019 0.000 0.940 192 S HN 0.834 9.154 8.310 0.017 0.000 0.525 193 D N 1.738 122.142 120.400 0.007 0.000 2.615 193 D HA 0.360 nan 4.640 nan 0.000 0.267 193 D C -2.551 173.804 176.300 0.091 0.000 1.236 193 D CA -0.303 53.722 54.000 0.042 0.000 0.839 193 D CB 4.161 44.992 40.800 0.052 0.000 1.380 193 D HN 0.396 8.765 8.370 -0.002 0.000 0.433 194 F N -0.687 119.260 119.950 -0.005 0.000 2.596 194 F HA 0.533 nan 4.527 nan 0.000 0.311 194 F C -2.333 173.479 175.800 0.018 0.000 1.116 194 F CA -1.296 56.705 58.000 0.001 0.000 0.957 194 F CB 4.187 43.184 39.000 -0.006 0.000 1.250 194 F HN 0.026 8.444 8.300 0.196 0.000 0.444 195 D N 4.608 124.916 120.400 -0.154 0.000 2.639 195 D HA 0.089 nan 4.640 nan 0.000 0.271 195 D C -1.460 174.765 176.300 -0.125 0.000 1.254 195 D CA -0.560 53.444 54.000 0.007 0.000 0.810 195 D CB 1.471 42.267 40.800 -0.007 0.000 1.351 195 D HN 0.001 7.836 8.370 -0.710 0.109 0.427 196 N N -0.838 117.866 118.700 0.007 0.000 2.084 196 N HA -0.258 nan 4.740 nan 0.000 0.190 196 N C 1.103 176.577 175.510 -0.061 0.000 1.030 196 N CA 2.646 55.697 53.050 0.001 0.000 0.849 196 N CB -0.593 37.917 38.487 0.039 0.000 1.012 196 N HN 0.332 8.744 8.380 0.054 0.000 0.423 197 A N -0.756 122.031 122.820 -0.055 0.000 1.940 197 A HA -0.201 nan 4.320 nan 0.000 0.219 197 A C 1.206 178.735 177.584 -0.092 0.000 1.176 197 A CA 2.048 54.051 52.037 -0.057 0.000 0.631 197 A CB 0.113 19.090 19.000 -0.038 0.000 0.814 197 A HN 0.220 8.376 8.150 -0.036 -0.028 0.446 198 K N -5.572 114.740 120.400 -0.147 0.000 2.412 198 K HA 0.126 nan 4.320 nan 0.000 0.202 198 K C 0.390 176.823 176.600 -0.279 0.000 1.102 198 K CA -0.643 55.544 56.287 -0.168 0.000 1.027 198 K CB 1.301 33.718 32.500 -0.138 0.000 0.931 198 K HN -0.044 8.376 8.250 -0.166 -0.270 0.557 199 G N 0.189 108.705 108.800 -0.472 0.000 2.550 199 G HA2 -0.394 nan 3.960 nan 0.000 0.277 199 G HA3 -0.394 nan 3.960 nan 0.000 0.277 199 G C -1.408 172.851 174.900 -1.068 0.000 1.190 199 G CA 0.051 44.603 45.100 -0.913 0.000 0.971 199 G HN -0.089 7.960 8.290 -0.402 0.000 0.559 200 L N 3.828 124.649 121.223 -0.671 0.000 2.290 200 L HA 0.314 nan 4.340 nan 0.000 0.284 200 L C -0.769 176.011 176.870 -0.149 0.000 1.078 200 L CA -0.209 54.488 54.840 -0.239 0.000 0.815 200 L CB 0.068 42.173 42.059 0.077 0.000 1.162 200 L HN 0.138 8.090 8.230 -0.465 0.000 0.435 201 N N 3.826 122.465 118.700 -0.102 0.000 3.020 201 N HA 0.186 nan 4.740 nan 0.000 0.248 201 N C -2.775 172.697 175.510 -0.063 0.000 1.480 201 N CA -0.384 52.619 53.050 -0.079 0.000 0.874 201 N CB 3.349 41.777 38.487 -0.099 0.000 1.433 201 N HN 0.280 8.616 8.380 -0.073 0.000 0.530 202 V N -0.442 119.427 119.914 -0.075 0.000 2.540 202 V HA 0.378 nan 4.120 nan 0.000 0.302 202 V C -0.576 175.366 176.094 -0.254 0.000 1.035 202 V CA -1.159 61.049 62.300 -0.152 0.000 0.873 202 V CB 1.559 33.292 31.823 -0.150 0.000 0.992 202 V HN 0.190 8.349 8.190 -0.051 0.000 0.428 203 K N 5.445 125.668 120.400 -0.295 0.000 2.156 203 K HA 0.446 nan 4.320 nan 0.000 0.254 203 K C -1.523 174.701 176.600 -0.627 0.000 0.950 203 K CA -1.622 54.452 56.287 -0.354 0.000 0.849 203 K CB 2.651 35.037 32.500 -0.190 0.000 1.100 203 K HN 0.480 8.613 8.250 -0.195 0.000 0.434 204 H N 0.565 119.405 119.070 -0.384 0.000 2.529 204 H HA 0.450 nan 4.556 nan 0.000 0.348 204 H C -0.911 174.108 175.328 -0.515 0.000 1.079 204 H CA -1.064 54.816 56.048 -0.279 0.000 1.198 204 H CB 2.282 31.959 29.762 -0.141 0.000 1.521 204 H HN 0.173 8.237 8.280 -0.359 0.000 0.514 205 Y N 2.275 122.613 120.300 0.063 0.000 2.350 205 Y HA 0.149 nan 4.550 nan 0.000 0.338 205 Y C -1.399 174.529 175.900 0.048 0.000 0.961 205 Y CA -1.440 56.673 58.100 0.022 0.000 1.100 205 Y CB 2.725 41.148 38.460 -0.061 0.000 1.179 205 Y HN 0.930 9.191 8.280 0.143 0.105 0.454 206 K N 3.772 124.259 120.400 0.144 0.000 2.249 206 K HA 0.295 nan 4.320 nan 0.000 0.280 206 K C -0.918 175.747 176.600 0.109 0.000 1.033 206 K CA -0.507 55.849 56.287 0.114 0.000 0.946 206 K CB 0.917 33.456 32.500 0.065 0.000 1.005 206 K HN 0.327 8.649 8.250 0.120 0.000 0.469 207 I N 7.133 127.789 120.570 0.143 0.000 2.362 207 I HA 0.239 nan 4.170 nan 0.000 0.289 207 I C -1.386 174.798 176.117 0.112 0.000 0.994 207 I CA -0.882 60.501 61.300 0.138 0.000 1.158 207 I CB 1.620 39.760 38.000 0.233 0.000 1.315 207 I HN 0.811 9.018 8.210 0.194 0.119 0.451 208 R N 6.797 127.177 120.500 -0.199 0.000 2.720 208 R HA 0.404 nan 4.340 nan 0.000 0.272 208 R C -1.944 174.293 176.300 -0.105 0.000 0.991 208 R CA -1.745 54.226 56.100 -0.216 0.000 1.010 208 R CB 3.180 33.178 30.300 -0.502 0.000 1.141 208 R HN 0.511 8.487 8.270 -0.490 0.000 0.494 209 K N 1.587 121.972 120.400 -0.024 0.000 2.307 209 K HA 0.302 nan 4.320 nan 0.000 0.263 209 K C -0.578 175.969 176.600 -0.088 0.000 0.973 209 K CA -1.126 55.046 56.287 -0.192 0.000 0.846 209 K CB 1.090 33.507 32.500 -0.139 0.000 1.100 209 K HN 0.101 8.356 8.250 0.008 0.000 0.438 210 L N 6.986 128.161 121.223 -0.080 0.000 2.452 210 L HA 0.041 nan 4.340 nan 0.000 0.267 210 L C 1.676 178.521 176.870 -0.042 0.000 1.188 210 L CA 0.342 55.193 54.840 0.018 0.000 0.821 210 L CB 0.524 42.602 42.059 0.032 0.000 1.102 210 L HN 0.844 8.849 8.230 -0.185 0.114 0.470 211 D N 2.170 122.566 120.400 -0.008 0.000 2.218 211 D HA -0.163 nan 4.640 nan 0.000 0.204 211 D C 0.767 177.052 176.300 -0.025 0.000 0.976 211 D CA 2.711 56.703 54.000 -0.014 0.000 0.853 211 D CB -0.354 40.446 40.800 -0.001 0.000 0.939 211 D HN 0.505 8.885 8.370 0.016 0.000 0.481 212 S N -3.211 112.472 115.700 -0.028 0.000 2.481 212 S HA -0.139 nan 4.470 nan 0.000 0.231 212 S C 0.441 175.017 174.600 -0.041 0.000 0.996 212 S CA 0.353 58.536 58.200 -0.028 0.000 0.942 212 S CB 0.547 63.732 63.200 -0.024 0.000 0.768 212 S HN 0.013 8.283 8.310 -0.023 0.027 0.520 213 G N 0.040 108.787 108.800 -0.088 0.000 2.428 213 G HA2 -0.213 nan 3.960 nan 0.000 0.199 213 G HA3 -0.213 nan 3.960 nan 0.000 0.199 213 G C -0.199 174.528 174.900 -0.289 0.000 1.005 213 G CA -0.560 44.458 45.100 -0.136 0.000 0.671 213 G HN -0.195 7.857 8.290 -0.101 0.177 0.485 214 G N -0.541 108.148 108.800 -0.184 0.000 2.653 214 G HA2 0.324 nan 3.960 nan 0.000 0.265 214 G HA3 0.324 nan 3.960 nan 0.000 0.265 214 G C -2.645 172.082 174.900 -0.287 0.000 1.237 214 G CA -0.956 44.083 45.100 -0.102 0.000 0.946 214 G HN -0.464 7.765 8.290 -0.102 0.000 0.522 215 F N -2.813 117.272 119.950 0.225 0.000 2.588 215 F HA 0.853 nan 4.527 nan 0.000 0.310 215 F C -1.598 174.416 175.800 0.357 0.000 1.082 215 F CA -1.273 56.868 58.000 0.235 0.000 0.929 215 F CB 4.450 43.561 39.000 0.185 0.000 1.254 215 F HN -0.052 8.516 8.300 0.448 0.000 0.455 216 Y N -4.492 116.036 120.300 0.380 0.000 2.581 216 Y HA 0.501 nan 4.550 nan 0.000 0.337 216 Y C -2.193 173.876 175.900 0.281 0.000 1.108 216 Y CA -1.193 57.090 58.100 0.304 0.000 1.033 216 Y CB 2.251 40.793 38.460 0.136 0.000 1.318 216 Y HN 0.560 8.875 8.280 0.058 0.000 0.459 217 I N 0.276 121.080 120.570 0.391 0.000 3.194 217 I HA 0.269 nan 4.170 nan 0.000 0.271 217 I C 0.132 176.495 176.117 0.410 0.000 1.150 217 I CA 0.872 62.334 61.300 0.270 0.000 1.440 217 I CB 1.390 39.486 38.000 0.160 0.000 1.276 217 I HN 0.612 9.131 8.210 0.516 0.000 0.457 218 T N -3.446 111.351 114.554 0.404 0.000 2.858 218 T HA 0.334 nan 4.350 nan 0.000 0.285 218 T C 0.557 175.344 174.700 0.145 0.000 1.052 218 T CA -1.500 60.767 62.100 0.278 0.000 1.009 218 T CB 2.560 71.542 68.868 0.190 0.000 1.241 218 T HN -0.463 8.023 8.240 0.410 0.000 0.542 219 S N -0.481 115.231 115.700 0.020 0.000 2.481 219 S HA -0.092 nan 4.470 nan 0.000 0.231 219 S C 0.520 175.073 174.600 -0.077 0.000 0.996 219 S CA 2.353 60.501 58.200 -0.087 0.000 0.942 219 S CB -0.325 62.828 63.200 -0.078 0.000 0.768 219 S HN 0.335 8.675 8.310 0.050 0.000 0.520 220 R N 2.511 122.995 120.500 -0.027 0.000 2.081 220 R HA -0.108 nan 4.340 nan 0.000 0.235 220 R C 0.289 176.498 176.300 -0.152 0.000 1.131 220 R CA 1.816 57.884 56.100 -0.054 0.000 0.960 220 R CB 0.614 30.920 30.300 0.011 0.000 0.856 220 R HN -0.545 7.692 8.270 0.027 0.048 0.436 221 T N -4.564 109.865 114.554 -0.209 0.000 2.916 221 T HA 0.251 nan 4.350 nan 0.000 0.305 221 T C -2.438 171.912 174.700 -0.583 0.000 1.119 221 T CA -1.184 60.612 62.100 -0.507 0.000 1.008 221 T CB 2.337 70.730 68.868 -0.793 0.000 1.129 221 T HN -0.346 7.840 8.240 -0.091 0.000 0.480 222 Q N -0.299 118.996 119.800 -0.842 0.000 2.501 222 Q HA 0.570 nan 4.340 nan 0.000 0.288 222 Q C -1.778 173.637 176.000 -0.975 0.000 1.051 222 Q CA -1.080 54.317 55.803 -0.678 0.000 0.788 222 Q CB 3.054 31.684 28.738 -0.179 0.000 1.469 222 Q HN -0.049 7.745 8.270 -0.792 0.000 0.416 223 F N -1.999 118.003 119.950 0.087 0.000 2.578 223 F HA 0.349 nan 4.527 nan 0.000 0.311 223 F C -0.176 175.731 175.800 0.178 0.000 1.094 223 F CA -0.674 57.379 58.000 0.087 0.000 0.923 223 F CB 3.000 42.049 39.000 0.082 0.000 1.230 223 F HN 0.293 8.698 8.300 0.174 0.000 0.450 224 N N 1.547 120.424 118.700 0.296 0.000 2.550 224 N HA -0.142 nan 4.740 nan 0.000 0.186 224 N C -1.355 174.352 175.510 0.327 0.000 1.110 224 N CA 1.832 55.027 53.050 0.241 0.000 0.912 224 N CB 0.460 39.034 38.487 0.145 0.000 0.968 224 N HN 0.595 9.129 8.380 0.255 0.000 0.448 225 S N -5.264 110.658 115.700 0.370 0.000 2.625 225 S HA 0.161 nan 4.470 nan 0.000 0.271 225 S C -0.592 174.011 174.600 0.004 0.000 1.161 225 S CA -1.359 57.004 58.200 0.271 0.000 0.820 225 S CB 3.053 66.338 63.200 0.142 0.000 1.137 225 S HN -0.954 7.524 8.310 0.374 0.056 0.470 226 L N 1.192 122.169 121.223 -0.411 0.000 2.156 226 L HA -0.146 nan 4.340 nan 0.000 0.208 226 L C 0.826 177.541 176.870 -0.258 0.000 1.095 226 L CA 2.865 57.328 54.840 -0.627 0.000 0.770 226 L CB -0.178 41.359 42.059 -0.870 0.000 0.914 226 L HN 0.532 8.557 8.230 -0.341 0.000 0.439 227 Q N -2.239 117.568 119.800 0.012 0.000 2.119 227 Q HA -0.358 nan 4.340 nan 0.000 0.201 227 Q C 2.288 178.244 176.000 -0.074 0.000 0.972 227 Q CA 3.419 59.298 55.803 0.126 0.000 0.847 227 Q CB -0.895 28.028 28.738 0.308 0.000 0.903 227 Q HN 0.268 8.561 8.270 0.037 0.000 0.433 228 Q N -0.039 119.728 119.800 -0.055 0.000 2.124 228 Q HA -0.323 nan 4.340 nan 0.000 0.202 228 Q C 2.510 178.262 176.000 -0.414 0.000 0.977 228 Q CA 2.943 58.704 55.803 -0.069 0.000 0.850 228 Q CB -0.293 28.512 28.738 0.112 0.000 0.901 228 Q HN -0.646 7.625 8.270 0.003 0.000 0.429 229 L N -0.293 120.506 121.223 -0.707 0.000 1.989 229 L HA -0.403 nan 4.340 nan 0.000 0.211 229 L C 1.563 178.067 176.870 -0.611 0.000 1.071 229 L CA 3.442 57.559 54.840 -1.204 0.000 0.749 229 L CB -0.047 41.626 42.059 -0.643 0.000 0.890 229 L HN -0.535 7.447 8.230 -0.414 0.000 0.431 230 V N -1.604 117.979 119.914 -0.552 0.000 2.343 230 V HA -0.500 nan 4.120 nan 0.000 0.247 230 V C 1.930 177.780 176.094 -0.406 0.000 1.051 230 V CA 4.125 66.061 62.300 -0.607 0.000 1.036 230 V CB -1.119 30.053 31.823 -1.085 0.000 0.654 230 V HN -0.442 7.404 8.190 -0.574 0.000 0.451 231 A N -0.008 122.647 122.820 -0.275 0.000 1.902 231 A HA -0.303 nan 4.320 nan 0.000 0.217 231 A C 1.550 179.045 177.584 -0.149 0.000 1.181 231 A CA 3.226 55.175 52.037 -0.147 0.000 0.623 231 A CB -0.696 18.274 19.000 -0.049 0.000 0.818 231 A HN 0.430 8.303 8.150 -0.277 0.110 0.443 232 Y N -0.356 119.768 120.300 -0.293 0.000 2.114 232 Y HA -0.483 nan 4.550 nan 0.000 0.284 232 Y C 1.872 177.618 175.900 -0.255 0.000 1.143 232 Y CA 4.185 62.134 58.100 -0.252 0.000 1.135 232 Y CB 0.308 38.527 38.460 -0.401 0.000 0.980 232 Y HN -0.165 8.012 8.280 -0.170 0.000 0.499 233 Y N -4.093 116.080 120.300 -0.212 0.000 2.561 233 Y HA -0.267 nan 4.550 nan 0.000 0.291 233 Y C 2.305 177.984 175.900 -0.369 0.000 1.141 233 Y CA 2.773 60.708 58.100 -0.275 0.000 1.303 233 Y CB -0.850 37.453 38.460 -0.262 0.000 1.015 233 Y HN -0.157 8.076 8.280 -0.078 0.000 0.547 234 S N 0.162 115.707 115.700 -0.258 0.000 2.423 234 S HA -0.282 nan 4.470 nan 0.000 0.231 234 S C 0.796 175.237 174.600 -0.264 0.000 1.014 234 S CA 4.107 62.159 58.200 -0.247 0.000 0.965 234 S CB -0.509 62.572 63.200 -0.197 0.000 0.785 234 S HN -0.083 8.037 8.310 -0.261 0.033 0.495 235 K N -2.414 117.738 120.400 -0.413 0.000 2.348 235 K HA 0.102 nan 4.320 nan 0.000 0.194 235 K C 0.019 176.104 176.600 -0.860 0.000 1.052 235 K CA -0.486 55.438 56.287 -0.606 0.000 1.004 235 K CB 1.146 33.222 32.500 -0.708 0.000 0.873 235 K HN -0.599 7.252 8.250 -0.438 0.137 0.523 236 H N -0.291 118.525 119.070 -0.424 0.000 3.078 236 H HA 0.216 nan 4.556 nan 0.000 0.319 236 H C -0.859 174.374 175.328 -0.157 0.000 0.995 236 H CA -0.953 54.869 56.048 -0.377 0.000 1.417 236 H CB 1.667 31.019 29.762 -0.683 0.000 1.598 236 H HN -0.498 7.353 8.280 -0.557 0.094 0.515 237 A N 3.321 126.150 122.820 0.016 0.000 1.877 237 A HA -0.180 nan 4.320 nan 0.000 0.216 237 A C -0.727 176.959 177.584 0.169 0.000 1.186 237 A CA 1.689 53.759 52.037 0.055 0.000 0.620 237 A CB 0.516 19.488 19.000 -0.046 0.000 0.822 237 A HN 0.445 8.570 8.150 -0.041 0.000 0.443 238 D N -4.480 116.009 120.400 0.148 0.000 2.886 238 D HA -0.347 nan 4.640 nan 0.000 0.221 238 D C 0.052 176.447 176.300 0.158 0.000 1.227 238 D CA 0.789 54.896 54.000 0.177 0.000 0.746 238 D CB -1.634 39.336 40.800 0.282 0.000 0.935 238 D HN 0.094 8.522 8.370 0.096 0.000 0.399 239 G N -5.358 103.495 108.800 0.088 0.000 2.268 239 G HA2 -0.332 nan 3.960 nan 0.000 0.240 239 G HA3 -0.332 nan 3.960 nan 0.000 0.240 239 G C -0.643 174.273 174.900 0.026 0.000 1.010 239 G CA -0.148 44.999 45.100 0.078 0.000 0.618 239 G HN 0.029 8.359 8.290 0.067 0.000 0.516 240 L N 0.447 121.609 121.223 -0.102 0.000 2.464 240 L HA 0.082 nan 4.340 nan 0.000 0.264 240 L C 1.616 178.461 176.870 -0.042 0.000 1.199 240 L CA -0.746 53.903 54.840 -0.318 0.000 0.818 240 L CB 0.577 42.284 42.059 -0.587 0.000 1.102 240 L HN -0.332 7.700 8.230 -0.044 0.172 0.473 241 C N -1.991 117.366 119.300 0.094 0.000 2.419 241 C HA -0.210 nan 4.460 nan 0.000 0.283 241 C C -0.638 174.438 174.990 0.142 0.000 1.373 241 C CA 0.544 59.646 59.018 0.141 0.000 1.781 241 C CB -0.410 27.442 27.740 0.186 0.000 1.886 241 C HN 0.181 8.529 8.230 0.196 0.000 0.520 242 H N -0.370 118.690 119.070 -0.017 0.000 3.037 242 H HA 0.158 nan 4.556 nan 0.000 0.336 242 H C -1.946 173.345 175.328 -0.063 0.000 1.323 242 H CA -0.910 55.128 56.048 -0.018 0.000 1.159 242 H CB 2.943 32.710 29.762 0.008 0.000 1.882 242 H HN -0.547 7.718 8.280 0.051 0.046 0.535 243 R N -0.190 120.230 120.500 -0.134 0.000 2.641 243 R HA 0.088 nan 4.340 nan 0.000 0.269 243 R C -0.419 175.917 176.300 0.059 0.000 1.074 243 R CA -0.354 55.710 56.100 -0.060 0.000 1.133 243 R CB 0.682 30.903 30.300 -0.132 0.000 1.029 243 R HN 0.234 8.207 8.270 -0.494 0.000 0.488 244 L N 2.576 123.718 121.223 -0.135 0.000 2.418 244 L HA -0.155 nan 4.340 nan 0.000 0.274 244 L C -0.202 176.666 176.870 -0.002 0.000 1.135 244 L CA 0.573 55.264 54.840 -0.249 0.000 0.870 244 L CB -0.901 40.594 42.059 -0.940 0.000 1.154 244 L HN 0.012 8.016 8.230 -0.196 0.108 0.462 245 T N -0.195 114.473 114.554 0.191 0.000 3.556 245 T HA 0.204 nan 4.350 nan 0.000 0.204 245 T C 0.426 175.274 174.700 0.247 0.000 0.896 245 T CA 0.169 62.374 62.100 0.176 0.000 1.380 245 T CB 1.103 70.047 68.868 0.126 0.000 1.584 245 T HN 0.273 8.527 8.240 0.248 0.135 0.411 246 T N 5.257 119.921 114.554 0.183 0.000 2.869 246 T HA 0.164 nan 4.350 nan 0.000 0.295 246 T C -0.526 174.180 174.700 0.010 0.000 0.987 246 T CA 0.964 63.129 62.100 0.109 0.000 1.109 246 T CB 0.471 69.367 68.868 0.046 0.000 0.932 246 T HN 0.128 8.451 8.240 0.139 0.000 0.518 247 V N 4.137 123.996 119.914 -0.092 0.000 2.655 247 V HA -0.033 nan 4.120 nan 0.000 0.300 247 V C 0.794 176.782 176.094 -0.176 0.000 1.044 247 V CA -0.036 62.050 62.300 -0.357 0.000 1.095 247 V CB 0.035 31.796 31.823 -0.102 0.000 0.952 247 V HN 0.262 8.468 8.190 0.027 0.000 0.485 248 C N 9.161 128.323 119.300 -0.230 0.000 2.419 248 C HA -0.060 nan 4.460 nan 0.000 0.398 248 C C -1.165 173.865 174.990 0.067 0.000 1.498 248 C CA -0.298 58.654 59.018 -0.111 0.000 1.494 248 C CB -0.815 26.744 27.740 -0.302 0.000 2.485 248 C HN 0.288 8.255 8.230 -0.439 0.000 0.608 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.141 63.100 0.069 0.000 0.800 249 P CB 0.000 31.720 31.700 0.034 0.000 0.726