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 3l0x_1_B DATA FIRST_RESID 165 DATA SEQUENCE ETIKFVADGD IGSGSVIIKP FVDMEHPETS IKLEMDQPVD LTFGAKYLLD DATA SEQUENCE IIKGSSLSDR VGIRLSSEAP ALFQFDLKSG FLQFFLAPKF N 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 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E C 0.000 176.609 176.600 0.014 0.000 1.382 165 E CA 0.000 56.405 56.400 0.009 0.000 0.976 165 E CB 0.000 29.702 29.700 0.003 0.000 0.812 166 T N 1.212 115.769 114.554 0.004 0.000 2.971 166 T HA 0.687 5.036 4.350 -0.001 0.000 0.304 166 T C -0.603 174.088 174.700 -0.016 0.000 1.038 166 T CA -0.462 61.643 62.100 0.007 0.000 1.007 166 T CB 1.308 70.179 68.868 0.005 0.000 1.055 166 T HN 0.220 nan 8.240 nan 0.000 0.451 167 I N 2.389 122.956 120.570 -0.006 0.000 2.377 167 I HA 0.567 4.736 4.170 -0.001 0.000 0.293 167 I C 0.008 176.072 176.117 -0.088 0.000 0.987 167 I CA -0.673 60.581 61.300 -0.077 0.000 1.185 167 I CB 1.595 39.575 38.000 -0.034 0.000 1.341 167 I HN 0.337 nan 8.210 nan 0.000 0.455 168 K N 6.144 126.403 120.400 -0.234 0.000 2.545 168 K HA 0.543 4.862 4.320 -0.001 0.000 0.252 168 K C -1.688 174.754 176.600 -0.263 0.000 0.948 168 K CA -0.462 55.748 56.287 -0.128 0.000 0.827 168 K CB 1.126 33.596 32.500 -0.050 0.000 1.128 168 K HN 0.327 nan 8.250 nan 0.000 0.429 169 F N 3.379 123.353 119.950 0.040 0.000 2.415 169 F HA 0.447 4.973 4.527 -0.001 0.000 0.348 169 F C -0.275 175.551 175.800 0.043 0.000 1.119 169 F CA -0.796 57.233 58.000 0.048 0.000 1.069 169 F CB 1.727 40.752 39.000 0.042 0.000 1.124 169 F HN 0.000 nan 8.300 nan 0.000 0.472 170 V N 2.852 122.881 119.914 0.193 0.000 2.569 170 V HA 0.754 4.873 4.120 -0.001 0.000 0.301 170 V C -0.599 175.565 176.094 0.116 0.000 1.044 170 V CA -0.981 61.393 62.300 0.124 0.000 0.874 170 V CB 1.628 33.496 31.823 0.075 0.000 1.002 170 V HN 0.872 nan 8.190 nan 0.000 0.424 171 A N 2.948 125.825 122.820 0.096 0.000 2.303 171 A HA 0.787 5.107 4.320 -0.001 0.000 0.320 171 A C -0.834 176.784 177.584 0.056 0.000 1.192 171 A CA -0.386 51.697 52.037 0.077 0.000 0.821 171 A CB 1.072 20.114 19.000 0.070 0.000 1.188 171 A HN 0.846 nan 8.150 nan 0.000 0.492 172 D N 2.357 122.787 120.400 0.049 0.000 2.420 172 D HA 0.540 5.179 4.640 -0.001 0.000 0.255 172 D C 0.426 176.746 176.300 0.033 0.000 1.185 172 D CA 0.327 54.350 54.000 0.038 0.000 0.904 172 D CB 0.711 41.532 40.800 0.035 0.000 1.102 172 D HN 0.629 nan 8.370 nan 0.000 0.534 173 G N 1.605 110.422 108.800 0.029 0.000 2.971 173 G HA2 0.147 4.107 3.960 -0.001 0.000 0.235 173 G HA3 0.147 4.107 3.960 -0.001 0.000 0.235 173 G C 0.583 175.495 174.900 0.020 0.000 1.351 173 G CA -0.337 44.779 45.100 0.026 0.000 1.039 173 G HN 0.341 nan 8.290 nan 0.000 0.563 174 D N -0.473 119.938 120.400 0.018 0.000 2.077 174 D HA -0.124 4.515 4.640 -0.001 0.000 0.196 174 D C 2.631 178.939 176.300 0.012 0.000 0.986 174 D CA 1.546 55.555 54.000 0.014 0.000 0.829 174 D CB -0.055 40.753 40.800 0.013 0.000 0.983 174 D HN 0.380 nan 8.370 nan 0.000 0.453 175 I N -2.434 118.143 120.570 0.011 0.000 2.617 175 I HA 0.241 4.410 4.170 -0.001 0.000 0.256 175 I C 1.287 177.410 176.117 0.010 0.000 1.167 175 I CA 0.724 62.030 61.300 0.009 0.000 1.469 175 I CB -0.007 37.998 38.000 0.007 0.000 1.098 175 I HN 0.024 nan 8.210 nan 0.000 0.436 176 G N 0.539 109.346 108.800 0.013 0.000 2.450 176 G HA2 0.505 4.465 3.960 -0.001 0.000 0.273 176 G HA3 0.505 4.465 3.960 -0.001 0.000 0.273 176 G C -1.400 173.512 174.900 0.019 0.000 1.221 176 G CA 0.142 45.250 45.100 0.014 0.000 0.900 176 G HN 0.458 nan 8.290 nan 0.000 0.483 177 S N -1.632 114.080 115.700 0.020 0.000 2.579 177 S HA 0.872 5.341 4.470 -0.001 0.000 0.272 177 S C -0.403 174.213 174.600 0.028 0.000 1.141 177 S CA 0.092 58.308 58.200 0.026 0.000 0.843 177 S CB 1.812 65.029 63.200 0.027 0.000 1.122 177 S HN 2.135 nan 8.310 nan 0.000 0.468 178 G N -0.277 108.545 108.800 0.037 0.000 2.620 178 G HA2 0.679 4.639 3.960 -0.001 0.000 0.301 178 G HA3 0.679 4.639 3.960 -0.001 0.000 0.301 178 G C -1.404 173.530 174.900 0.057 0.000 1.347 178 G CA -0.695 44.429 45.100 0.039 0.000 0.971 178 G HN 1.149 nan 8.290 nan 0.000 0.488 179 S N 0.080 115.814 115.700 0.058 0.000 2.668 179 S HA 0.589 5.059 4.470 -0.001 0.000 0.277 179 S C -1.096 173.555 174.600 0.086 0.000 1.170 179 S CA -0.485 57.761 58.200 0.078 0.000 0.994 179 S CB 1.389 64.624 63.200 0.059 0.000 1.051 179 S HN 0.758 nan 8.310 nan 0.000 0.484 180 V N 6.299 126.295 119.914 0.137 0.000 2.495 180 V HA 0.614 4.733 4.120 -0.001 0.000 0.298 180 V C -0.447 175.769 176.094 0.204 0.000 1.031 180 V CA -0.590 61.795 62.300 0.143 0.000 0.871 180 V CB 1.547 33.437 31.823 0.111 0.000 0.988 180 V HN 0.859 nan 8.190 nan 0.000 0.432 181 I N 6.152 126.806 120.570 0.140 0.000 2.418 181 I HA 0.577 4.746 4.170 -0.001 0.000 0.287 181 I C -0.507 175.685 176.117 0.125 0.000 1.008 181 I CA -0.503 60.874 61.300 0.128 0.000 1.104 181 I CB 1.719 39.762 38.000 0.072 0.000 1.264 181 I HN 0.616 nan 8.210 nan 0.000 0.438 182 I N 2.879 123.544 120.570 0.160 0.000 2.646 182 I HA 0.662 4.831 4.170 -0.001 0.000 0.299 182 I C -1.032 175.159 176.117 0.123 0.000 1.036 182 I CA -0.918 60.469 61.300 0.146 0.000 1.074 182 I CB 1.895 40.012 38.000 0.195 0.000 1.258 182 I HN 0.309 nan 8.210 nan 0.000 0.430 183 K N 4.822 125.296 120.400 0.123 0.000 2.207 183 K HA 0.575 4.894 4.320 -0.001 0.000 0.255 183 K C -2.606 174.111 176.600 0.195 0.000 0.941 183 K CA -1.637 54.722 56.287 0.120 0.000 0.825 183 K CB 1.158 33.708 32.500 0.083 0.000 1.119 183 K HN 0.456 nan 8.250 nan 0.000 0.430 184 P HA 0.112 nan 4.420 nan 0.000 0.271 184 P C -1.005 176.437 177.300 0.237 0.000 1.216 184 P CA -0.107 63.077 63.100 0.140 0.000 0.771 184 P CB 0.181 31.918 31.700 0.062 0.000 0.864 185 F N 1.248 121.207 119.950 0.015 0.000 2.693 185 F HA 0.567 5.094 4.527 -0.000 0.000 0.309 185 F C -1.516 174.293 175.800 0.014 0.000 1.129 185 F CA -1.463 56.545 58.000 0.014 0.000 0.948 185 F CB 0.963 39.972 39.000 0.016 0.000 1.315 185 F HN 0.214 nan 8.300 nan 0.000 0.447 186 V N 0.352 120.250 119.914 -0.027 0.000 2.472 186 V HA 0.576 4.695 4.120 -0.001 0.000 0.290 186 V C -1.022 175.093 176.094 0.035 0.000 1.037 186 V CA -0.380 61.846 62.300 -0.124 0.000 0.908 186 V CB 1.462 33.272 31.823 -0.021 0.000 0.985 186 V HN 0.935 nan 8.190 nan 0.000 0.454 187 D N 3.561 123.928 120.400 -0.056 0.000 2.252 187 D HA 0.408 5.047 4.640 -0.001 0.000 0.245 187 D C 0.361 176.708 176.300 0.079 0.000 1.009 187 D CA -0.655 53.419 54.000 0.123 0.000 0.870 187 D CB 2.170 43.047 40.800 0.127 0.000 1.251 187 D HN 0.451 nan 8.370 nan 0.000 0.460 188 M N 2.422 122.085 119.600 0.104 0.000 2.257 188 M HA 0.007 4.486 4.480 -0.001 0.000 0.260 188 M C 1.752 178.084 176.300 0.054 0.000 1.102 188 M CA 1.321 56.659 55.300 0.064 0.000 1.169 188 M CB -1.140 31.497 32.600 0.061 0.000 1.323 188 M HN 0.409 nan 8.290 nan 0.000 0.447 189 E N -0.754 119.494 120.200 0.081 0.000 2.047 189 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 189 E C 0.398 177.055 176.600 0.095 0.000 0.987 189 E CA 1.100 57.550 56.400 0.082 0.000 0.799 189 E CB -0.079 29.681 29.700 0.100 0.000 0.752 189 E HN 0.433 nan 8.360 nan 0.000 0.449 190 H N 0.148 119.237 119.070 0.033 0.000 2.736 190 H HA 0.168 4.724 4.556 -0.001 0.000 0.271 190 H C -1.968 173.364 175.328 0.007 0.000 1.184 190 H CA -2.156 53.905 56.048 0.022 0.000 1.378 190 H CB 1.202 30.982 29.762 0.030 0.000 1.428 190 H HN -0.031 nan 8.280 nan 0.000 0.500 191 P HA -0.130 nan 4.420 nan 0.000 0.230 191 P C 0.713 177.988 177.300 -0.040 0.000 1.158 191 P CA 0.814 63.883 63.100 -0.051 0.000 0.769 191 P CB 0.605 32.260 31.700 -0.075 0.000 0.807 192 E N -0.903 119.299 120.200 0.003 0.000 2.502 192 E HA 0.002 4.352 4.350 -0.001 0.000 0.194 192 E C 1.110 177.811 176.600 0.169 0.000 1.062 192 E CA 0.577 57.031 56.400 0.091 0.000 0.867 192 E CB -0.304 29.449 29.700 0.088 0.000 0.888 192 E HN 0.125 nan 8.360 nan 0.000 0.510 193 T N -0.137 114.516 114.554 0.166 0.000 3.129 193 T HA 0.114 4.464 4.350 -0.001 0.000 0.267 193 T C 0.398 175.054 174.700 -0.073 0.000 1.018 193 T CA -0.138 62.013 62.100 0.085 0.000 0.903 193 T CB 0.170 69.107 68.868 0.115 0.000 1.067 193 T HN -0.081 nan 8.240 nan 0.000 0.549 194 S N 1.152 116.716 115.700 -0.226 0.000 2.593 194 S HA 0.445 4.914 4.470 -0.001 0.000 0.269 194 S C -0.024 174.315 174.600 -0.436 0.000 1.334 194 S CA -0.305 57.541 58.200 -0.590 0.000 1.015 194 S CB 0.619 63.572 63.200 -0.413 0.000 0.912 194 S HN 0.388 nan 8.310 nan 0.000 0.541 195 I N 2.119 122.354 120.570 -0.559 0.000 2.390 195 I HA 0.261 4.430 4.170 -0.001 0.000 0.283 195 I C -0.067 175.969 176.117 -0.135 0.000 1.016 195 I CA -0.473 60.714 61.300 -0.188 0.000 1.151 195 I CB 0.854 38.871 38.000 0.027 0.000 1.293 195 I HN 0.291 nan 8.210 nan 0.000 0.458 196 K N 6.176 126.517 120.400 -0.099 0.000 2.143 196 K HA 0.692 5.011 4.320 -0.001 0.000 0.272 196 K C -1.015 175.559 176.600 -0.044 0.000 1.001 196 K CA -0.825 55.418 56.287 -0.073 0.000 0.915 196 K CB 2.605 35.059 32.500 -0.077 0.000 1.047 196 K HN 0.355 nan 8.250 nan 0.000 0.458 197 L N 2.036 123.238 121.223 -0.034 0.000 2.588 197 L HA 0.228 4.567 4.340 -0.001 0.000 0.263 197 L C -1.488 175.364 176.870 -0.030 0.000 0.935 197 L CA -0.249 54.573 54.840 -0.030 0.000 0.891 197 L CB 1.824 43.876 42.059 -0.013 0.000 1.318 197 L HN 0.605 nan 8.230 nan 0.000 0.409 198 E N 5.641 125.819 120.200 -0.037 0.000 2.199 198 E HA 0.367 4.716 4.350 -0.001 0.000 0.265 198 E C -1.304 175.275 176.600 -0.035 0.000 0.882 198 E CA -0.819 55.562 56.400 -0.033 0.000 0.759 198 E CB 2.420 32.099 29.700 -0.035 0.000 1.148 198 E HN 0.745 nan 8.360 nan 0.000 0.412 199 M N 3.864 123.447 119.600 -0.028 0.000 2.018 199 M HA 0.176 4.656 4.480 -0.001 0.000 0.311 199 M C -0.786 175.499 176.300 -0.024 0.000 0.928 199 M CA -0.434 54.849 55.300 -0.029 0.000 0.911 199 M CB 0.905 33.489 32.600 -0.026 0.000 1.447 199 M HN 0.358 nan 8.290 nan 0.000 0.407 200 D N 2.054 122.439 120.400 -0.026 0.000 2.162 200 D HA 0.027 4.667 4.640 -0.001 0.000 0.203 200 D C 0.127 176.416 176.300 -0.019 0.000 0.967 200 D CA 1.240 55.228 54.000 -0.021 0.000 0.840 200 D CB 0.513 41.300 40.800 -0.022 0.000 0.972 200 D HN 0.525 nan 8.370 nan 0.000 0.482 201 Q N 0.088 119.875 119.800 -0.022 0.000 2.379 201 Q HA 0.336 4.676 4.340 -0.001 0.000 0.278 201 Q C -2.573 173.413 176.000 -0.022 0.000 1.068 201 Q CA -1.695 54.096 55.803 -0.019 0.000 0.816 201 Q CB 2.677 31.405 28.738 -0.017 0.000 1.387 201 Q HN 0.018 nan 8.270 nan 0.000 0.413 202 P HA 0.072 nan 4.420 nan 0.000 0.268 202 P C -0.367 176.919 177.300 -0.024 0.000 1.204 202 P CA -0.036 63.050 63.100 -0.023 0.000 0.768 202 P CB 0.539 32.227 31.700 -0.019 0.000 0.842 203 V N -0.823 119.074 119.914 -0.030 0.000 2.815 203 V HA 0.756 4.876 4.120 -0.001 0.000 0.314 203 V C -0.748 175.330 176.094 -0.027 0.000 1.064 203 V CA -0.805 61.480 62.300 -0.025 0.000 0.952 203 V CB 2.201 34.011 31.823 -0.021 0.000 1.020 203 V HN 0.462 nan 8.190 nan 0.000 0.439 204 D N 2.677 123.065 120.400 -0.020 0.000 2.337 204 D HA 0.531 5.170 4.640 -0.001 0.000 0.238 204 D C -1.351 174.932 176.300 -0.029 0.000 1.331 204 D CA -0.000 53.987 54.000 -0.022 0.000 0.967 204 D CB 0.729 41.516 40.800 -0.022 0.000 1.382 204 D HN 0.762 nan 8.370 nan 0.000 0.549 205 L N 1.803 123.019 121.223 -0.012 0.000 2.431 205 L HA 0.576 4.915 4.340 -0.001 0.000 0.266 205 L C -0.144 176.672 176.870 -0.091 0.000 0.978 205 L CA -0.658 54.132 54.840 -0.085 0.000 0.822 205 L CB 2.594 44.628 42.059 -0.042 0.000 1.310 205 L HN 0.125 nan 8.230 nan 0.000 0.409 206 T N 2.124 116.521 114.554 -0.263 0.000 2.824 206 T HA 0.689 5.039 4.350 -0.001 0.000 0.280 206 T C -0.885 173.566 174.700 -0.414 0.000 0.995 206 T CA -0.214 61.790 62.100 -0.159 0.000 1.009 206 T CB 0.774 69.596 68.868 -0.076 0.000 0.955 206 T HN 0.119 nan 8.240 nan 0.000 0.452 207 F N 0.492 120.479 119.950 0.062 0.000 2.563 207 F HA 0.590 5.117 4.527 -0.001 0.000 0.316 207 F C 0.959 176.820 175.800 0.101 0.000 1.076 207 F CA -1.117 56.930 58.000 0.078 0.000 0.921 207 F CB 1.527 40.598 39.000 0.117 0.000 1.209 207 F HN 0.654 nan 8.300 nan 0.000 0.462 208 G N 0.622 109.619 108.800 0.329 0.000 2.361 208 G HA2 0.391 4.351 3.960 -0.001 0.000 0.260 208 G HA3 0.391 4.351 3.960 -0.001 0.000 0.260 208 G C 0.639 175.695 174.900 0.260 0.000 1.261 208 G CA 0.108 45.394 45.100 0.311 0.000 0.897 208 G HN 0.959 nan 8.290 nan 0.000 0.499 209 A N 3.167 126.069 122.820 0.137 0.000 1.902 209 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 209 A C 2.271 179.847 177.584 -0.013 0.000 1.181 209 A CA 2.006 54.080 52.037 0.062 0.000 0.623 209 A CB -0.482 18.540 19.000 0.036 0.000 0.818 209 A HN 0.753 nan 8.150 nan 0.000 0.443 210 K N -1.358 118.993 120.400 -0.081 0.000 2.090 210 K HA -0.300 4.019 4.320 -0.001 0.000 0.218 210 K C 1.764 178.186 176.600 -0.298 0.000 1.055 210 K CA 2.606 58.737 56.287 -0.261 0.000 0.941 210 K CB -0.489 31.736 32.500 -0.458 0.000 0.722 210 K HN 0.565 nan 8.250 nan 0.000 0.458 211 Y N 0.368 120.656 120.300 -0.019 0.000 2.286 211 Y HA 0.004 4.554 4.550 -0.001 0.000 0.293 211 Y C 2.107 177.914 175.900 -0.156 0.000 1.124 211 Y CA 0.737 58.807 58.100 -0.050 0.000 1.178 211 Y CB -0.090 38.372 38.460 0.004 0.000 1.010 211 Y HN -0.000 nan 8.280 nan 0.000 0.536 212 L N -0.634 120.577 121.223 -0.021 0.000 2.191 212 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 212 L C 1.967 178.722 176.870 -0.192 0.000 1.103 212 L CA 1.032 55.757 54.840 -0.192 0.000 0.769 212 L CB -0.535 41.447 42.059 -0.129 0.000 0.908 212 L HN 0.271 nan 8.230 nan 0.000 0.438 213 L N -0.765 120.379 121.223 -0.133 0.000 2.156 213 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 213 L C 2.033 178.811 176.870 -0.153 0.000 1.095 213 L CA 0.774 55.535 54.840 -0.131 0.000 0.770 213 L CB -0.447 41.549 42.059 -0.105 0.000 0.914 213 L HN 0.230 nan 8.230 nan 0.000 0.439 214 D N 0.123 120.431 120.400 -0.153 0.000 2.149 214 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 214 D C 2.303 178.416 176.300 -0.311 0.000 0.972 214 D CA 1.131 55.042 54.000 -0.148 0.000 0.835 214 D CB 0.086 40.856 40.800 -0.050 0.000 0.966 214 D HN 0.293 nan 8.370 nan 0.000 0.476 215 I N 1.432 121.727 120.570 -0.458 0.000 2.252 215 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 215 I C 2.403 178.178 176.117 -0.571 0.000 1.102 215 I CA 0.698 61.478 61.300 -0.866 0.000 1.385 215 I CB -0.260 37.228 38.000 -0.855 0.000 1.064 215 I HN 0.013 nan 8.210 nan 0.000 0.414 216 I N -1.325 119.052 120.570 -0.321 0.000 2.700 216 I HA -0.203 3.967 4.170 -0.001 0.000 0.261 216 I C 2.214 178.173 176.117 -0.264 0.000 1.219 216 I CA 1.120 62.309 61.300 -0.186 0.000 1.463 216 I CB -0.515 37.410 38.000 -0.125 0.000 1.092 216 I HN -0.001 nan 8.210 nan 0.000 0.452 217 K N 2.229 122.463 120.400 -0.278 0.000 2.144 217 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 217 K C 2.040 178.437 176.600 -0.338 0.000 1.047 217 K CA 1.625 57.770 56.287 -0.237 0.000 0.927 217 K CB -1.179 31.225 32.500 -0.160 0.000 0.716 217 K HN 0.576 nan 8.250 nan 0.000 0.454 218 G N -0.778 107.660 108.800 -0.603 0.000 2.708 218 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.210 218 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.210 218 G C 1.187 175.383 174.900 -1.175 0.000 1.141 218 G CA 0.654 45.160 45.100 -0.989 0.000 0.788 218 G HN 0.232 nan 8.290 nan 0.000 0.531 219 S N 1.090 116.389 115.700 -0.669 0.000 2.399 219 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 219 S C 2.555 177.070 174.600 -0.141 0.000 1.022 219 S CA 1.353 59.405 58.200 -0.246 0.000 0.983 219 S CB -0.196 62.946 63.200 -0.096 0.000 0.803 219 S HN 0.639 nan 8.310 nan 0.000 0.480 220 S N 0.625 116.228 115.700 -0.163 0.000 2.660 220 S HA 0.200 4.670 4.470 -0.001 0.000 0.228 220 S C 1.200 175.760 174.600 -0.066 0.000 0.966 220 S CA 0.322 58.468 58.200 -0.090 0.000 0.940 220 S CB -0.324 62.825 63.200 -0.085 0.000 0.773 220 S HN 0.403 nan 8.310 nan 0.000 0.535 221 L N 0.062 121.235 121.223 -0.083 0.000 2.685 221 L HA 0.389 4.729 4.340 -0.001 0.000 0.235 221 L C 0.801 177.709 176.870 0.062 0.000 1.070 221 L CA 0.163 54.994 54.840 -0.015 0.000 0.888 221 L CB 0.800 42.845 42.059 -0.023 0.000 1.203 221 L HN 0.390 nan 8.230 nan 0.000 0.499 222 S N -1.692 114.070 115.700 0.104 0.000 2.537 222 S HA 0.225 4.695 4.470 -0.001 0.000 0.270 222 S C -0.305 174.394 174.600 0.165 0.000 1.142 222 S CA -0.674 57.626 58.200 0.167 0.000 0.870 222 S CB 1.413 64.772 63.200 0.266 0.000 1.112 222 S HN 0.034 nan 8.310 nan 0.000 0.466 223 D N 1.840 122.316 120.400 0.126 0.000 2.117 223 D HA 0.049 4.689 4.640 -0.001 0.000 0.198 223 D C 0.576 176.948 176.300 0.119 0.000 0.982 223 D CA 1.309 55.374 54.000 0.109 0.000 0.828 223 D CB 0.076 40.935 40.800 0.099 0.000 0.967 223 D HN 0.462 nan 8.370 nan 0.000 0.464 224 R N -0.136 120.435 120.500 0.118 0.000 2.732 224 R HA 0.575 4.915 4.340 -0.001 0.000 0.278 224 R C -0.833 175.503 176.300 0.059 0.000 0.976 224 R CA -0.723 55.422 56.100 0.075 0.000 0.963 224 R CB 2.980 33.296 30.300 0.027 0.000 1.150 224 R HN -0.154 nan 8.270 nan 0.000 0.478 225 V N 0.912 120.802 119.914 -0.040 0.000 2.495 225 V HA 0.679 4.798 4.120 -0.001 0.000 0.298 225 V C -0.491 175.469 176.094 -0.223 0.000 1.031 225 V CA -0.356 61.780 62.300 -0.274 0.000 0.871 225 V CB 1.733 33.383 31.823 -0.289 0.000 0.988 225 V HN 0.878 nan 8.190 nan 0.000 0.432 226 G N 7.050 115.676 108.800 -0.290 0.000 2.415 226 G HA2 0.632 4.591 3.960 -0.001 0.000 0.317 226 G HA3 0.632 4.591 3.960 -0.001 0.000 0.317 226 G C -0.830 173.897 174.900 -0.288 0.000 1.152 226 G CA -0.486 44.477 45.100 -0.228 0.000 0.956 226 G HN 0.732 nan 8.290 nan 0.000 0.458 227 I N 2.189 122.593 120.570 -0.276 0.000 2.354 227 I HA 0.446 4.615 4.170 -0.001 0.000 0.292 227 I C 0.135 176.043 176.117 -0.348 0.000 0.989 227 I CA -0.740 60.308 61.300 -0.419 0.000 1.188 227 I CB 1.907 39.670 38.000 -0.395 0.000 1.342 227 I HN 0.238 nan 8.210 nan 0.000 0.457 228 R N 6.694 126.949 120.500 -0.407 0.000 2.494 228 R HA 0.751 5.090 4.340 -0.001 0.000 0.305 228 R C -1.331 174.809 176.300 -0.266 0.000 0.959 228 R CA -0.850 55.086 56.100 -0.273 0.000 0.864 228 R CB 2.097 32.265 30.300 -0.219 0.000 1.159 228 R HN 0.492 nan 8.270 nan 0.000 0.446 229 L N 0.901 122.027 121.223 -0.163 0.000 2.362 229 L HA 0.596 4.936 4.340 -0.001 0.000 0.271 229 L C -0.267 176.582 176.870 -0.034 0.000 1.002 229 L CA -0.557 54.231 54.840 -0.087 0.000 0.818 229 L CB 2.288 44.307 42.059 -0.067 0.000 1.298 229 L HN 0.563 nan 8.230 nan 0.000 0.420 230 S N -0.908 114.797 115.700 0.007 0.000 2.537 230 S HA 0.292 4.762 4.470 -0.001 0.000 0.271 230 S C 0.401 175.008 174.600 0.011 0.000 1.148 230 S CA -0.082 58.121 58.200 0.005 0.000 0.868 230 S CB 1.657 64.860 63.200 0.005 0.000 1.115 230 S HN 0.681 nan 8.310 nan 0.000 0.461 231 S N 2.178 117.876 115.700 -0.003 0.000 2.489 231 S HA 0.089 4.558 4.470 -0.001 0.000 0.228 231 S C 0.894 175.489 174.600 -0.008 0.000 0.995 231 S CA 0.293 58.485 58.200 -0.014 0.000 0.934 231 S CB -0.178 63.014 63.200 -0.014 0.000 0.771 231 S HN 0.676 nan 8.310 nan 0.000 0.522 232 E N 1.434 121.635 120.200 0.003 0.000 2.400 232 E HA 0.459 4.809 4.350 -0.001 0.000 0.195 232 E C 0.737 177.347 176.600 0.016 0.000 1.012 232 E CA 0.551 56.956 56.400 0.009 0.000 0.875 232 E CB 0.411 30.116 29.700 0.009 0.000 0.859 232 E HN 0.658 nan 8.360 nan 0.000 0.498 233 A N 1.085 123.919 122.820 0.024 0.000 2.552 233 A HA 0.622 4.942 4.320 -0.001 0.000 0.288 233 A C -2.726 174.901 177.584 0.072 0.000 1.193 233 A CA -1.464 50.600 52.037 0.045 0.000 0.713 233 A CB 0.658 19.694 19.000 0.059 0.000 1.305 233 A HN -0.172 nan 8.150 nan 0.000 0.424 234 P HA 0.409 nan 4.420 nan 0.000 0.268 234 P C -0.141 177.299 177.300 0.234 0.000 1.204 234 P CA 0.292 63.511 63.100 0.199 0.000 0.768 234 P CB 0.743 32.593 31.700 0.250 0.000 0.842 235 A N 3.998 126.974 122.820 0.260 0.000 2.466 235 A HA 0.308 4.628 4.320 -0.001 0.000 0.238 235 A C -0.251 177.268 177.584 -0.108 0.000 1.074 235 A CA -0.026 52.038 52.037 0.045 0.000 0.774 235 A CB -0.171 18.834 19.000 0.008 0.000 1.015 235 A HN 0.651 nan 8.150 nan 0.000 0.498 236 L N 2.169 123.124 121.223 -0.448 0.000 2.333 236 L HA 0.716 5.055 4.340 -0.001 0.000 0.280 236 L C -1.890 174.556 176.870 -0.706 0.000 1.004 236 L CA -0.336 54.154 54.840 -0.583 0.000 0.820 236 L CB 1.047 42.727 42.059 -0.633 0.000 1.247 236 L HN 0.650 nan 8.230 nan 0.000 0.416 237 F N 3.524 123.300 119.950 -0.290 0.000 2.507 237 F HA 0.540 5.066 4.527 -0.002 0.000 0.325 237 F C 0.138 175.797 175.800 -0.235 0.000 1.116 237 F CA -0.504 57.347 58.000 -0.250 0.000 0.930 237 F CB 1.801 40.712 39.000 -0.148 0.000 1.146 237 F HN 0.448 nan 8.300 nan 0.000 0.447 238 Q N 3.301 122.937 119.800 -0.273 0.000 2.285 238 Q HA 0.559 4.899 4.340 -0.001 0.000 0.269 238 Q C -2.079 173.691 176.000 -0.383 0.000 1.030 238 Q CA -0.578 55.097 55.803 -0.214 0.000 0.788 238 Q CB 1.581 30.185 28.738 -0.222 0.000 1.266 238 Q HN 0.594 nan 8.270 nan 0.000 0.438 239 F N 2.379 122.430 119.950 0.169 0.000 2.426 239 F HA 0.361 4.887 4.527 -0.002 0.000 0.348 239 F C -0.387 175.505 175.800 0.154 0.000 1.124 239 F CA -0.783 57.304 58.000 0.145 0.000 1.008 239 F CB 1.440 40.540 39.000 0.166 0.000 1.139 239 F HN 0.464 nan 8.300 nan 0.000 0.452 240 D N 3.676 124.224 120.400 0.248 0.000 2.256 240 D HA 0.521 5.160 4.640 -0.001 0.000 0.250 240 D C -0.208 176.202 176.300 0.184 0.000 1.093 240 D CA -0.237 53.892 54.000 0.214 0.000 0.882 240 D CB 1.193 42.073 40.800 0.133 0.000 1.185 240 D HN 0.297 nan 8.370 nan 0.000 0.437 241 L N 1.081 122.401 121.223 0.162 0.000 2.365 241 L HA 0.420 4.759 4.340 -0.001 0.000 0.267 241 L C 0.485 177.402 176.870 0.078 0.000 1.033 241 L CA -1.336 53.564 54.840 0.100 0.000 0.802 241 L CB 0.631 42.727 42.059 0.063 0.000 1.267 241 L HN 0.338 nan 8.230 nan 0.000 0.457 242 K N -0.053 120.378 120.400 0.053 0.000 2.382 242 K HA 0.156 4.475 4.320 -0.001 0.000 0.286 242 K C 0.279 176.899 176.600 0.033 0.000 1.062 242 K CA 0.036 56.348 56.287 0.041 0.000 1.000 242 K CB 0.669 33.186 32.500 0.029 0.000 0.954 242 K HN 0.571 nan 8.250 nan 0.000 0.470 243 S N 1.557 117.282 115.700 0.041 0.000 3.697 243 S HA -0.115 4.354 4.470 -0.001 0.000 0.388 243 S C 0.043 174.651 174.600 0.014 0.000 0.941 243 S CA 0.602 58.822 58.200 0.033 0.000 1.247 243 S CB -1.554 61.656 63.200 0.016 0.000 0.904 243 S HN 1.469 nan 8.310 nan 0.000 0.518 244 G N 0.458 109.283 108.800 0.042 0.000 2.324 244 G HA2 0.564 4.523 3.960 -0.001 0.000 0.293 244 G HA3 0.564 4.523 3.960 -0.001 0.000 0.293 244 G C -1.153 173.796 174.900 0.081 0.000 1.297 244 G CA -0.009 45.056 45.100 -0.059 0.000 0.853 244 G HN 1.659 nan 8.290 nan 0.000 0.535 245 F N -2.227 117.747 119.950 0.041 0.000 2.807 245 F HA 0.840 5.367 4.527 0.001 0.000 0.316 245 F C -1.920 173.915 175.800 0.058 0.000 1.162 245 F CA -1.490 56.546 58.000 0.060 0.000 0.910 245 F CB 1.627 40.654 39.000 0.045 0.000 1.314 245 F HN 0.813 nan 8.300 nan 0.000 0.454 246 L N 2.136 123.606 121.223 0.412 0.000 2.372 246 L HA 0.594 4.933 4.340 -0.001 0.000 0.274 246 L C -1.204 175.835 176.870 0.281 0.000 0.988 246 L CA -0.115 54.880 54.840 0.259 0.000 0.833 246 L CB 1.966 44.138 42.059 0.188 0.000 1.236 246 L HN 0.789 nan 8.230 nan 0.000 0.410 247 Q N 3.763 123.643 119.800 0.132 0.000 2.257 247 Q HA 0.618 4.957 4.340 -0.001 0.000 0.262 247 Q C -1.648 174.207 176.000 -0.243 0.000 0.997 247 Q CA -0.433 55.382 55.803 0.020 0.000 0.873 247 Q CB 2.435 31.209 28.738 0.060 0.000 1.312 247 Q HN 0.588 nan 8.270 nan 0.000 0.450 248 F N 1.446 121.438 119.950 0.069 0.000 2.579 248 F HA 0.404 4.932 4.527 0.001 0.000 0.325 248 F C -1.038 174.813 175.800 0.085 0.000 1.162 248 F CA -0.562 57.531 58.000 0.155 0.000 0.946 248 F CB 0.955 40.048 39.000 0.155 0.000 1.211 248 F HN 0.392 nan 8.300 nan 0.000 0.447 249 F N 4.594 124.728 119.950 0.306 0.000 2.410 249 F HA 0.606 5.132 4.527 -0.001 0.000 0.349 249 F C -0.416 175.533 175.800 0.248 0.000 1.117 249 F CA -0.892 57.258 58.000 0.250 0.000 1.104 249 F CB 1.504 40.583 39.000 0.131 0.000 1.122 249 F HN 0.223 nan 8.300 nan 0.000 0.483 250 L N 3.660 125.151 121.223 0.445 0.000 2.409 250 L HA 0.822 5.162 4.340 -0.001 0.000 0.272 250 L C -0.626 176.451 176.870 0.345 0.000 0.980 250 L CA -0.704 54.332 54.840 0.326 0.000 0.826 250 L CB 1.397 43.631 42.059 0.291 0.000 1.268 250 L HN 0.632 nan 8.230 nan 0.000 0.407 251 A N 7.102 130.003 122.820 0.136 0.000 2.409 251 A HA 0.676 4.995 4.320 -0.001 0.000 0.267 251 A C -2.320 175.203 177.584 -0.103 0.000 1.127 251 A CA -0.977 51.068 52.037 0.012 0.000 0.795 251 A CB -0.670 18.267 19.000 -0.105 0.000 1.061 251 A HN 0.635 nan 8.150 nan 0.000 0.502 252 P HA 0.192 nan 4.420 nan 0.000 0.274 252 P C -0.649 176.314 177.300 -0.562 0.000 1.256 252 P CA -0.330 62.340 63.100 -0.717 0.000 0.795 252 P CB 0.571 31.767 31.700 -0.841 0.000 1.038 253 K N 0.259 120.368 120.400 -0.486 0.000 2.218 253 K HA 0.184 4.503 4.320 -0.001 0.000 0.276 253 K C 1.202 177.607 176.600 -0.324 0.000 1.022 253 K CA -0.103 55.968 56.287 -0.359 0.000 0.946 253 K CB 0.206 32.618 32.500 -0.146 0.000 1.000 253 K HN 0.310 nan 8.250 nan 0.000 0.468 254 F N 0.919 120.829 119.950 -0.067 0.000 2.113 254 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 254 F C 0.987 176.760 175.800 -0.045 0.000 1.103 254 F CA 0.995 58.964 58.000 -0.051 0.000 1.248 254 F CB -0.167 38.814 39.000 -0.031 0.000 0.999 254 F HN 0.588 nan 8.300 nan 0.000 0.475 255 N N 0.000 118.807 118.700 0.179 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 255 N CA 0.000 53.104 53.050 0.089 0.000 0.885 255 N CB 0.000 38.538 38.487 0.085 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667