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 1ytz_1_T DATA FIRST_RESID 159 DATA SEQUENCE SYSSYLAKAD QKRGKKQTAR ETKKKVLAER RKPLNIDHLN EDKLRDKAKE DATA SEQUENCE LWDWLYQLQT EKYDFAEQIK RKKYEIVTLR NRIDQAQKHS 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 159 S HA 0.000 nan 4.470 nan 0.000 0.327 159 S C 0.000 174.724 174.600 0.207 0.000 1.055 159 S CA 0.000 58.273 58.200 0.121 0.000 1.107 159 S CB 0.000 63.251 63.200 0.085 0.000 0.593 160 Y N 1.506 121.822 120.300 0.027 0.000 2.563 160 Y HA 0.398 4.948 4.550 0.000 0.000 0.250 160 Y C 1.812 177.754 175.900 0.070 0.000 1.126 160 Y CA 0.256 58.377 58.100 0.036 0.000 1.231 160 Y CB 0.950 39.399 38.460 -0.018 0.000 1.288 160 Y HN 0.532 nan 8.280 nan 0.000 0.537 161 S N -1.232 114.538 115.700 0.117 0.000 2.496 161 S HA -0.066 4.404 4.470 0.000 0.000 0.224 161 S C 1.758 176.379 174.600 0.035 0.000 0.996 161 S CA 1.076 59.321 58.200 0.075 0.000 0.927 161 S CB 0.018 63.255 63.200 0.062 0.000 0.774 161 S HN 0.273 nan 8.310 nan 0.000 0.524 162 S N 0.436 116.148 115.700 0.021 0.000 2.593 162 S HA 0.128 4.598 4.470 0.000 0.000 0.217 162 S C 1.175 175.753 174.600 -0.037 0.000 0.966 162 S CA -0.211 57.985 58.200 -0.007 0.000 0.914 162 S CB -0.214 62.985 63.200 -0.001 0.000 0.776 162 S HN 0.615 nan 8.310 nan 0.000 0.523 163 Y N 1.946 122.114 120.300 -0.220 0.000 2.242 163 Y HA 0.012 4.563 4.550 0.000 0.000 0.291 163 Y C 1.818 177.616 175.900 -0.169 0.000 1.137 163 Y CA 0.860 58.786 58.100 -0.291 0.000 1.181 163 Y CB -0.254 37.869 38.460 -0.562 0.000 0.989 163 Y HN 0.219 nan 8.280 nan 0.000 0.527 164 L N 0.087 121.277 121.223 -0.055 0.000 2.275 164 L HA -0.036 4.304 4.340 0.000 0.000 0.215 164 L C 2.295 179.088 176.870 -0.128 0.000 1.119 164 L CA 1.669 56.457 54.840 -0.086 0.000 0.790 164 L CB -0.901 41.155 42.059 -0.006 0.000 0.919 164 L HN 0.264 nan 8.230 nan 0.000 0.443 165 A N -0.807 121.943 122.820 -0.117 0.000 1.897 165 A HA -0.187 4.133 4.320 0.000 0.000 0.215 165 A C 2.387 179.885 177.584 -0.143 0.000 1.181 165 A CA 1.528 53.504 52.037 -0.101 0.000 0.620 165 A CB -0.473 18.485 19.000 -0.069 0.000 0.821 165 A HN 0.424 nan 8.150 nan 0.000 0.443 166 K N 0.076 120.345 120.400 -0.217 0.000 1.987 166 K HA -0.192 4.128 4.320 0.000 0.000 0.216 166 K C 2.202 178.660 176.600 -0.236 0.000 1.051 166 K CA 1.629 57.768 56.287 -0.246 0.000 0.942 166 K CB -0.526 31.744 32.500 -0.383 0.000 0.722 166 K HN 0.304 nan 8.250 nan 0.000 0.444 167 A N 1.921 124.551 122.820 -0.318 0.000 1.852 167 A HA -0.303 4.017 4.320 0.000 0.000 0.217 167 A C 2.037 179.540 177.584 -0.136 0.000 1.215 167 A CA 2.480 54.383 52.037 -0.224 0.000 0.641 167 A CB -1.348 17.518 19.000 -0.222 0.000 0.838 167 A HN 0.712 nan 8.150 nan 0.000 0.450 168 D N -1.217 119.113 120.400 -0.117 0.000 2.127 168 D HA -0.205 4.435 4.640 0.000 0.000 0.190 168 D C 2.083 178.340 176.300 -0.071 0.000 1.000 168 D CA 1.976 55.929 54.000 -0.078 0.000 0.839 168 D CB -0.259 40.503 40.800 -0.064 0.000 0.955 168 D HN 0.418 nan 8.370 nan 0.000 0.446 169 Q N 0.666 120.419 119.800 -0.079 0.000 1.948 169 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 169 Q C 2.291 178.253 176.000 -0.064 0.000 0.992 169 Q CA 1.239 57.002 55.803 -0.066 0.000 0.849 169 Q CB -0.846 27.851 28.738 -0.067 0.000 0.918 169 Q HN 0.414 nan 8.270 nan 0.000 0.421 170 K N 0.690 121.044 120.400 -0.077 0.000 1.988 170 K HA -0.211 4.109 4.320 0.000 0.000 0.221 170 K C 2.207 178.773 176.600 -0.057 0.000 1.053 170 K CA 1.747 57.994 56.287 -0.067 0.000 0.959 170 K CB -0.149 32.303 32.500 -0.079 0.000 0.728 170 K HN 0.061 nan 8.250 nan 0.000 0.447 171 R N -0.395 120.068 120.500 -0.063 0.000 2.140 171 R HA -0.190 4.150 4.340 0.000 0.000 0.250 171 R C 2.405 178.681 176.300 -0.040 0.000 1.150 171 R CA 1.599 57.670 56.100 -0.049 0.000 0.966 171 R CB -0.734 29.535 30.300 -0.051 0.000 0.869 171 R HN 0.520 nan 8.270 nan 0.000 0.445 172 G N 1.364 110.139 108.800 -0.042 0.000 2.552 172 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 172 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 172 G C 1.103 175.984 174.900 -0.031 0.000 1.240 172 G CA 0.942 46.021 45.100 -0.034 0.000 0.796 172 G HN 0.266 nan 8.290 nan 0.000 0.568 173 K N 0.396 120.776 120.400 -0.033 0.000 2.044 173 K HA -0.129 4.191 4.320 0.000 0.000 0.210 173 K C 2.588 179.171 176.600 -0.028 0.000 1.049 173 K CA 1.352 57.620 56.287 -0.030 0.000 0.927 173 K CB -0.144 32.336 32.500 -0.033 0.000 0.713 173 K HN 0.093 nan 8.250 nan 0.000 0.443 174 K N 1.052 121.434 120.400 -0.030 0.000 2.063 174 K HA -0.193 4.127 4.320 0.000 0.000 0.208 174 K C 2.164 178.750 176.600 -0.023 0.000 1.048 174 K CA 1.434 57.704 56.287 -0.027 0.000 0.928 174 K CB -0.281 32.201 32.500 -0.029 0.000 0.713 174 K HN 0.126 nan 8.250 nan 0.000 0.442 175 Q N 0.658 120.444 119.800 -0.023 0.000 2.172 175 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 175 Q C 1.772 177.762 176.000 -0.016 0.000 0.964 175 Q CA 1.571 57.362 55.803 -0.018 0.000 0.855 175 Q CB -0.280 28.447 28.738 -0.018 0.000 0.918 175 Q HN 0.298 nan 8.270 nan 0.000 0.444 176 T N -0.028 114.515 114.554 -0.018 0.000 2.708 176 T HA -0.121 4.229 4.350 0.000 0.000 0.266 176 T C 1.699 176.390 174.700 -0.016 0.000 1.037 176 T CA 1.398 63.489 62.100 -0.017 0.000 1.146 176 T CB -0.553 68.304 68.868 -0.018 0.000 0.865 176 T HN 0.438 nan 8.240 nan 0.000 0.435 177 A N 1.741 124.549 122.820 -0.019 0.000 1.908 177 A HA -0.158 4.162 4.320 0.000 0.000 0.218 177 A C 2.237 179.811 177.584 -0.017 0.000 1.181 177 A CA 2.005 54.030 52.037 -0.020 0.000 0.627 177 A CB -0.647 18.339 19.000 -0.024 0.000 0.818 177 A HN 0.462 nan 8.150 nan 0.000 0.445 178 R N 0.465 120.956 120.500 -0.015 0.000 2.127 178 R HA -0.245 4.095 4.340 0.000 0.000 0.228 178 R C 2.317 178.612 176.300 -0.008 0.000 1.125 178 R CA 2.265 58.358 56.100 -0.011 0.000 0.904 178 R CB -0.578 29.716 30.300 -0.010 0.000 0.831 178 R HN 0.761 nan 8.270 nan 0.000 0.431 179 E N -0.440 119.756 120.200 -0.007 0.000 2.147 179 E HA -0.213 4.137 4.350 0.000 0.000 0.199 179 E C 1.730 178.328 176.600 -0.003 0.000 1.005 179 E CA 1.899 58.297 56.400 -0.004 0.000 0.810 179 E CB -0.586 29.112 29.700 -0.004 0.000 0.736 179 E HN 0.360 nan 8.360 nan 0.000 0.460 180 T N 1.556 116.106 114.554 -0.006 0.000 2.622 180 T HA -0.238 4.112 4.350 0.000 0.000 0.266 180 T C 1.766 176.464 174.700 -0.003 0.000 1.047 180 T CA 1.948 64.045 62.100 -0.005 0.000 1.159 180 T CB -0.299 68.563 68.868 -0.010 0.000 0.863 180 T HN 0.301 nan 8.240 nan 0.000 0.422 181 K N 0.977 121.373 120.400 -0.006 0.000 2.074 181 K HA -0.210 4.110 4.320 0.000 0.000 0.209 181 K C 2.349 178.951 176.600 0.004 0.000 1.048 181 K CA 1.691 57.976 56.287 -0.004 0.000 0.926 181 K CB -0.131 32.364 32.500 -0.009 0.000 0.713 181 K HN 0.201 nan 8.250 nan 0.000 0.444 182 K N 0.894 121.297 120.400 0.004 0.000 2.025 182 K HA -0.189 4.131 4.320 0.000 0.000 0.207 182 K C 2.211 178.819 176.600 0.013 0.000 1.049 182 K CA 1.707 57.999 56.287 0.009 0.000 0.933 182 K CB -0.069 32.435 32.500 0.007 0.000 0.714 182 K HN 0.102 nan 8.250 nan 0.000 0.438 183 K N 0.424 120.830 120.400 0.010 0.000 1.991 183 K HA -0.160 4.160 4.320 0.000 0.000 0.212 183 K C 1.850 178.461 176.600 0.019 0.000 1.049 183 K CA 1.835 58.129 56.287 0.013 0.000 0.932 183 K CB -0.210 32.295 32.500 0.009 0.000 0.717 183 K HN -0.020 nan 8.250 nan 0.000 0.441 184 V N 1.814 121.738 119.914 0.018 0.000 2.219 184 V HA -0.309 3.811 4.120 0.000 0.000 0.248 184 V C 2.492 178.608 176.094 0.037 0.000 1.053 184 V CA 2.154 64.469 62.300 0.025 0.000 1.009 184 V CB -0.527 31.308 31.823 0.019 0.000 0.636 184 V HN 0.367 nan 8.190 nan 0.000 0.445 185 L N -0.253 120.990 121.223 0.034 0.000 2.129 185 L HA -0.226 4.114 4.340 0.000 0.000 0.212 185 L C 2.581 179.483 176.870 0.052 0.000 1.087 185 L CA 1.620 56.486 54.840 0.044 0.000 0.757 185 L CB -0.622 41.455 42.059 0.031 0.000 0.896 185 L HN 0.401 nan 8.230 nan 0.000 0.434 186 A N -0.453 122.392 122.820 0.041 0.000 1.877 186 A HA -0.229 4.091 4.320 0.000 0.000 0.216 186 A C 2.117 179.729 177.584 0.046 0.000 1.186 186 A CA 1.679 53.740 52.037 0.040 0.000 0.620 186 A CB -0.441 18.576 19.000 0.029 0.000 0.822 186 A HN 0.472 nan 8.150 nan 0.000 0.443 187 E N 0.013 120.239 120.200 0.044 0.000 2.033 187 E HA -0.225 4.125 4.350 0.000 0.000 0.199 187 E C 1.614 178.249 176.600 0.059 0.000 1.011 187 E CA 1.413 57.839 56.400 0.043 0.000 0.815 187 E CB -0.310 29.414 29.700 0.039 0.000 0.755 187 E HN 0.612 nan 8.360 nan 0.000 0.451 188 R N 1.191 121.744 120.500 0.088 0.000 2.400 188 R HA 0.020 4.361 4.340 0.000 0.000 0.207 188 R C 0.680 177.078 176.300 0.164 0.000 1.192 188 R CA 0.238 56.424 56.100 0.142 0.000 1.181 188 R CB -0.565 29.855 30.300 0.199 0.000 0.947 188 R HN -0.025 nan 8.270 nan 0.000 0.479 189 R N 1.797 122.359 120.500 0.104 0.000 2.435 189 R HA 0.172 4.512 4.340 0.000 0.000 0.308 189 R C -1.193 175.143 176.300 0.061 0.000 0.975 189 R CA -0.663 55.498 56.100 0.101 0.000 0.867 189 R CB 0.875 31.227 30.300 0.087 0.000 1.171 189 R HN -0.000 nan 8.270 nan 0.000 0.470 190 K N 5.346 125.778 120.400 0.052 0.000 2.367 190 K HA 0.367 4.687 4.320 0.000 0.000 0.263 190 K C -1.958 174.664 176.600 0.037 0.000 1.000 190 K CA -1.620 54.682 56.287 0.024 0.000 0.891 190 K CB 1.128 33.621 32.500 -0.012 0.000 1.117 190 K HN 0.435 nan 8.250 nan 0.000 0.443 191 P HA -0.149 nan 4.420 nan 0.000 0.272 191 P C -0.140 177.183 177.300 0.038 0.000 1.225 191 P CA -0.202 62.921 63.100 0.038 0.000 0.800 191 P CB 0.820 32.539 31.700 0.031 0.000 0.894 192 L N 1.276 122.525 121.223 0.043 0.000 2.939 192 L HA 0.002 4.342 4.340 0.000 0.000 0.239 192 L C 1.892 178.785 176.870 0.038 0.000 1.325 192 L CA -0.014 54.852 54.840 0.043 0.000 1.170 192 L CB -1.129 40.959 42.059 0.049 0.000 1.538 192 L HN 0.429 nan 8.230 nan 0.000 0.452 193 N N 1.109 119.828 118.700 0.032 0.000 2.089 193 N HA -0.266 4.474 4.740 0.000 0.000 0.198 193 N C 0.812 176.343 175.510 0.035 0.000 1.017 193 N CA 1.500 54.569 53.050 0.030 0.000 0.880 193 N CB -0.086 38.414 38.487 0.021 0.000 1.042 193 N HN 0.252 nan 8.380 nan 0.000 0.446 194 I N 1.854 122.441 120.570 0.028 0.000 2.577 194 I HA 0.033 4.203 4.170 0.000 0.000 0.299 194 I C -0.737 175.396 176.117 0.026 0.000 1.157 194 I CA 0.682 61.996 61.300 0.024 0.000 1.418 194 I CB -1.464 36.543 38.000 0.012 0.000 1.467 194 I HN 0.211 nan 8.210 nan 0.000 0.624 195 D N 5.027 125.462 120.400 0.057 0.000 2.575 195 D HA 0.343 4.983 4.640 0.000 0.000 0.250 195 D C -0.402 176.020 176.300 0.202 0.000 1.279 195 D CA -0.341 53.718 54.000 0.098 0.000 0.925 195 D CB 0.654 41.560 40.800 0.177 0.000 1.261 195 D HN 0.411 nan 8.370 nan 0.000 0.567 196 H N 0.793 119.867 119.070 0.007 0.000 3.025 196 H HA -0.169 4.387 4.556 0.000 0.000 0.350 196 H C 0.199 175.529 175.328 0.004 0.000 1.201 196 H CA 0.122 56.174 56.048 0.005 0.000 1.164 196 H CB -0.852 28.913 29.762 0.005 0.000 1.593 196 H HN 0.282 nan 8.280 nan 0.000 0.420 197 L N 0.080 121.336 121.223 0.056 0.000 3.227 197 L HA 0.393 4.733 4.340 0.000 0.000 0.287 197 L C 0.255 177.137 176.870 0.020 0.000 1.161 197 L CA 0.668 55.533 54.840 0.041 0.000 1.048 197 L CB 0.865 42.941 42.059 0.028 0.000 1.541 197 L HN 0.556 nan 8.230 nan 0.000 0.590 198 N N -2.140 116.561 118.700 0.002 0.000 3.348 198 N HA 0.134 4.874 4.740 0.000 0.000 0.233 198 N C -0.062 175.431 175.510 -0.028 0.000 1.440 198 N CA -0.101 52.945 53.050 -0.007 0.000 0.887 198 N CB 0.697 39.180 38.487 -0.007 0.000 1.410 198 N HN -0.165 nan 8.380 nan 0.000 0.502 199 E N 0.008 120.193 120.200 -0.024 0.000 2.206 199 E HA 0.029 4.379 4.350 0.000 0.000 0.195 199 E C 0.236 176.816 176.600 -0.033 0.000 0.935 199 E CA 1.146 57.526 56.400 -0.035 0.000 0.875 199 E CB 0.064 29.750 29.700 -0.023 0.000 0.841 199 E HN 0.797 nan 8.360 nan 0.000 0.477 200 D N -0.096 120.290 120.400 -0.024 0.000 2.347 200 D HA -0.092 4.548 4.640 0.000 0.000 0.213 200 D C 1.781 178.069 176.300 -0.021 0.000 0.985 200 D CA 0.396 54.383 54.000 -0.022 0.000 0.879 200 D CB 0.076 40.866 40.800 -0.016 0.000 0.919 200 D HN -0.143 nan 8.370 nan 0.000 0.526 201 K N 1.005 121.392 120.400 -0.021 0.000 2.032 201 K HA -0.106 4.214 4.320 0.000 0.000 0.209 201 K C 1.938 178.526 176.600 -0.019 0.000 1.048 201 K CA 0.712 56.989 56.287 -0.017 0.000 0.927 201 K CB -0.472 32.018 32.500 -0.017 0.000 0.712 201 K HN 0.203 nan 8.250 nan 0.000 0.441 202 L N 1.348 122.552 121.223 -0.032 0.000 2.021 202 L HA -0.261 4.079 4.340 0.000 0.000 0.215 202 L C 2.523 179.380 176.870 -0.023 0.000 1.074 202 L CA 1.714 56.534 54.840 -0.033 0.000 0.760 202 L CB -1.294 40.734 42.059 -0.052 0.000 0.889 202 L HN 0.238 nan 8.230 nan 0.000 0.433 203 R N 0.888 121.372 120.500 -0.027 0.000 2.082 203 R HA -0.200 4.140 4.340 0.000 0.000 0.234 203 R C 1.885 178.176 176.300 -0.014 0.000 1.136 203 R CA 1.933 58.016 56.100 -0.029 0.000 0.935 203 R CB -1.189 29.092 30.300 -0.031 0.000 0.842 203 R HN 0.654 nan 8.270 nan 0.000 0.430 204 D N 0.294 120.690 120.400 -0.006 0.000 2.310 204 D HA -0.135 4.505 4.640 0.000 0.000 0.212 204 D C 1.687 177.999 176.300 0.021 0.000 0.965 204 D CA 0.973 54.977 54.000 0.007 0.000 0.879 204 D CB 0.043 40.845 40.800 0.004 0.000 0.921 204 D HN 0.104 nan 8.370 nan 0.000 0.510 205 K N 1.225 121.635 120.400 0.017 0.000 2.056 205 K HA 0.222 4.542 4.320 0.000 0.000 0.205 205 K C 2.097 178.730 176.600 0.055 0.000 1.035 205 K CA 1.466 57.771 56.287 0.030 0.000 0.955 205 K CB -0.961 31.549 32.500 0.016 0.000 0.769 205 K HN -0.002 nan 8.250 nan 0.000 0.447 206 A N 1.750 124.594 122.820 0.039 0.000 1.909 206 A HA -0.363 3.957 4.320 0.000 0.000 0.221 206 A C 2.037 179.690 177.584 0.116 0.000 1.223 206 A CA 3.404 55.474 52.037 0.055 0.000 0.658 206 A CB -1.053 17.949 19.000 0.003 0.000 0.831 206 A HN 0.633 nan 8.150 nan 0.000 0.462 207 K N 0.191 120.648 120.400 0.096 0.000 2.057 207 K HA -0.138 4.182 4.320 0.000 0.000 0.207 207 K C 1.582 178.367 176.600 0.308 0.000 1.049 207 K CA 2.038 58.446 56.287 0.203 0.000 0.931 207 K CB -0.599 31.971 32.500 0.118 0.000 0.714 207 K HN 0.616 nan 8.250 nan 0.000 0.440 208 E N 0.744 121.059 120.200 0.191 0.000 2.097 208 E HA -0.175 4.175 4.350 0.000 0.000 0.196 208 E C 2.057 178.791 176.600 0.225 0.000 1.000 208 E CA 1.697 58.199 56.400 0.170 0.000 0.804 208 E CB -0.314 29.441 29.700 0.090 0.000 0.740 208 E HN 0.303 nan 8.360 nan 0.000 0.454 209 L N -0.382 120.977 121.223 0.226 0.000 2.017 209 L HA -0.187 4.153 4.340 0.000 0.000 0.208 209 L C 2.422 179.490 176.870 0.330 0.000 1.073 209 L CA 1.197 56.197 54.840 0.266 0.000 0.745 209 L CB -0.524 41.660 42.059 0.208 0.000 0.894 209 L HN 0.318 nan 8.230 nan 0.000 0.432 210 W N 1.740 123.110 121.300 0.116 0.000 2.318 210 W HA -0.262 4.398 4.660 0.000 0.000 0.313 210 W C 2.276 178.885 176.519 0.150 0.000 1.221 210 W CA 1.942 59.347 57.345 0.100 0.000 1.266 210 W CB -0.248 29.242 29.460 0.051 0.000 1.150 210 W HN 0.182 nan 8.180 nan 0.000 0.496 211 D N -1.223 119.289 120.400 0.187 0.000 2.117 211 D HA -0.247 4.393 4.640 0.000 0.000 0.198 211 D C 1.983 178.396 176.300 0.187 0.000 0.982 211 D CA 1.588 55.626 54.000 0.063 0.000 0.828 211 D CB -1.310 39.593 40.800 0.171 0.000 0.967 211 D HN 0.413 nan 8.370 nan 0.000 0.464 212 W N 1.158 122.462 121.300 0.008 0.000 2.338 212 W HA -0.228 4.432 4.660 0.000 0.000 0.304 212 W C 2.113 178.611 176.519 -0.035 0.000 1.212 212 W CA 0.361 57.703 57.345 -0.005 0.000 1.264 212 W CB -0.177 29.294 29.460 0.019 0.000 1.142 212 W HN -0.010 nan 8.180 nan 0.000 0.512 213 L N 0.538 121.748 121.223 -0.021 0.000 1.976 213 L HA -0.275 4.065 4.340 0.000 0.000 0.209 213 L C 2.592 179.327 176.870 -0.224 0.000 1.071 213 L CA 2.486 57.222 54.840 -0.173 0.000 0.746 213 L CB -1.659 40.370 42.059 -0.050 0.000 0.890 213 L HN 0.190 nan 8.230 nan 0.000 0.432 214 Y N -0.666 119.407 120.300 -0.379 0.000 2.193 214 Y HA -0.356 4.194 4.550 0.000 0.000 0.285 214 Y C 2.611 178.332 175.900 -0.299 0.000 1.166 214 Y CA 1.869 59.724 58.100 -0.408 0.000 1.181 214 Y CB -0.115 37.968 38.460 -0.628 0.000 0.976 214 Y HN 0.351 nan 8.280 nan 0.000 0.520 215 Q N 0.765 120.381 119.800 -0.308 0.000 1.975 215 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 215 Q C 2.385 178.092 176.000 -0.488 0.000 0.990 215 Q CA 2.345 57.938 55.803 -0.351 0.000 0.845 215 Q CB -0.839 27.878 28.738 -0.035 0.000 0.913 215 Q HN 0.649 nan 8.270 nan 0.000 0.420 216 L N 0.488 121.347 121.223 -0.607 0.000 1.990 216 L HA -0.274 4.066 4.340 0.000 0.000 0.213 216 L C 2.656 179.310 176.870 -0.360 0.000 1.072 216 L CA 1.599 56.114 54.840 -0.543 0.000 0.755 216 L CB -0.642 41.036 42.059 -0.635 0.000 0.889 216 L HN 0.323 nan 8.230 nan 0.000 0.432 217 Q N -0.813 118.791 119.800 -0.327 0.000 2.096 217 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 217 Q C 2.304 178.159 176.000 -0.243 0.000 0.993 217 Q CA 2.402 58.069 55.803 -0.228 0.000 0.862 217 Q CB -0.390 28.241 28.738 -0.180 0.000 0.915 217 Q HN 0.422 nan 8.270 nan 0.000 0.416 218 T N 0.316 114.616 114.554 -0.422 0.000 2.788 218 T HA -0.167 4.183 4.350 0.000 0.000 0.268 218 T C 1.436 175.980 174.700 -0.261 0.000 1.044 218 T CA 1.410 63.270 62.100 -0.400 0.000 1.139 218 T CB -0.043 68.423 68.868 -0.671 0.000 0.867 218 T HN 0.317 nan 8.240 nan 0.000 0.454 219 E N 0.526 120.532 120.200 -0.325 0.000 2.047 219 E HA -0.124 4.226 4.350 0.000 0.000 0.191 219 E C 2.328 178.726 176.600 -0.336 0.000 0.987 219 E CA 0.914 57.073 56.400 -0.402 0.000 0.799 219 E CB -0.156 29.281 29.700 -0.437 0.000 0.752 219 E HN 0.435 nan 8.360 nan 0.000 0.449 220 K N 0.558 120.869 120.400 -0.149 0.000 2.103 220 K HA -0.235 4.085 4.320 0.000 0.000 0.207 220 K C 2.130 178.752 176.600 0.036 0.000 1.048 220 K CA 1.313 57.607 56.287 0.012 0.000 0.930 220 K CB -0.210 32.293 32.500 0.005 0.000 0.716 220 K HN 0.120 nan 8.250 nan 0.000 0.444 221 Y N 1.848 122.081 120.300 -0.111 0.000 2.181 221 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 221 Y C 1.698 177.557 175.900 -0.069 0.000 1.146 221 Y CA 1.984 60.036 58.100 -0.079 0.000 1.164 221 Y CB -0.010 38.390 38.460 -0.100 0.000 0.982 221 Y HN 0.215 nan 8.280 nan 0.000 0.515 222 D N -0.307 120.102 120.400 0.016 0.000 2.097 222 D HA -0.193 4.447 4.640 0.000 0.000 0.197 222 D C 2.231 178.516 176.300 -0.025 0.000 0.984 222 D CA 1.531 55.498 54.000 -0.054 0.000 0.826 222 D CB -0.865 39.843 40.800 -0.153 0.000 0.973 222 D HN 0.417 nan 8.370 nan 0.000 0.460 223 F N 1.463 121.380 119.950 -0.055 0.000 2.154 223 F HA -0.247 4.280 4.527 0.000 0.000 0.301 223 F C 2.478 178.226 175.800 -0.087 0.000 1.087 223 F CA 0.614 58.578 58.000 -0.060 0.000 1.274 223 F CB 0.018 38.985 39.000 -0.055 0.000 1.009 223 F HN -0.051 nan 8.300 nan 0.000 0.485 224 A N 0.180 123.041 122.820 0.069 0.000 1.835 224 A HA -0.187 4.133 4.320 0.000 0.000 0.215 224 A C 2.056 179.574 177.584 -0.109 0.000 1.199 224 A CA 1.559 53.560 52.037 -0.060 0.000 0.615 224 A CB -0.735 18.164 19.000 -0.169 0.000 0.838 224 A HN 0.208 nan 8.150 nan 0.000 0.444 225 E N -0.350 119.725 120.200 -0.209 0.000 2.171 225 E HA -0.258 4.092 4.350 0.000 0.000 0.197 225 E C 2.071 178.636 176.600 -0.058 0.000 0.997 225 E CA 1.468 57.766 56.400 -0.170 0.000 0.810 225 E CB -0.373 29.212 29.700 -0.192 0.000 0.738 225 E HN 0.795 nan 8.360 nan 0.000 0.467 226 Q N 0.127 119.922 119.800 -0.009 0.000 2.020 226 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 226 Q C 2.438 178.451 176.000 0.023 0.000 0.982 226 Q CA 1.765 57.588 55.803 0.033 0.000 0.838 226 Q CB -0.206 28.591 28.738 0.099 0.000 0.899 226 Q HN 0.372 nan 8.270 nan 0.000 0.423 227 I N -0.477 120.102 120.570 0.014 0.000 2.194 227 I HA -0.294 3.876 4.170 0.000 0.000 0.246 227 I C 1.639 177.758 176.117 0.004 0.000 1.093 227 I CA 1.729 63.029 61.300 -0.000 0.000 1.355 227 I CB -0.380 37.610 38.000 -0.018 0.000 1.046 227 I HN 0.006 nan 8.210 nan 0.000 0.413 228 K N 0.411 120.806 120.400 -0.009 0.000 2.032 228 K HA -0.237 4.084 4.320 0.000 0.000 0.209 228 K C 2.373 178.995 176.600 0.038 0.000 1.048 228 K CA 1.954 58.240 56.287 -0.000 0.000 0.927 228 K CB -0.413 32.067 32.500 -0.033 0.000 0.712 228 K HN 0.238 nan 8.250 nan 0.000 0.441 229 R N 1.761 122.282 120.500 0.035 0.000 2.081 229 R HA -0.088 4.252 4.340 0.000 0.000 0.235 229 R C 1.880 178.243 176.300 0.105 0.000 1.131 229 R CA 1.623 57.769 56.100 0.076 0.000 0.960 229 R CB -0.124 30.207 30.300 0.052 0.000 0.856 229 R HN -0.003 nan 8.270 nan 0.000 0.436 230 K N 0.453 120.888 120.400 0.058 0.000 2.057 230 K HA -0.122 4.198 4.320 0.000 0.000 0.207 230 K C 2.023 178.645 176.600 0.036 0.000 1.049 230 K CA 1.393 57.703 56.287 0.038 0.000 0.931 230 K CB -0.279 32.231 32.500 0.016 0.000 0.714 230 K HN 0.054 nan 8.250 nan 0.000 0.440 231 K N 0.205 120.631 120.400 0.044 0.000 2.160 231 K HA -0.190 4.130 4.320 0.000 0.000 0.206 231 K C 2.036 178.680 176.600 0.074 0.000 1.047 231 K CA 1.195 57.507 56.287 0.042 0.000 0.930 231 K CB -0.382 32.143 32.500 0.042 0.000 0.720 231 K HN 0.167 nan 8.250 nan 0.000 0.450 232 Y N 1.347 121.639 120.300 -0.013 0.000 2.337 232 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 232 Y C 1.580 177.475 175.900 -0.008 0.000 1.123 232 Y CA 1.141 59.235 58.100 -0.010 0.000 1.201 232 Y CB 0.180 38.635 38.460 -0.009 0.000 1.011 232 Y HN 0.069 nan 8.280 nan 0.000 0.545 233 E N 0.471 120.617 120.200 -0.091 0.000 2.085 233 E HA -0.224 4.126 4.350 0.000 0.000 0.194 233 E C 2.321 178.816 176.600 -0.176 0.000 0.994 233 E CA 1.685 57.992 56.400 -0.154 0.000 0.801 233 E CB -0.361 29.314 29.700 -0.042 0.000 0.743 233 E HN 0.562 nan 8.360 nan 0.000 0.453 234 I N 0.876 121.379 120.570 -0.111 0.000 2.113 234 I HA -0.263 3.907 4.170 0.000 0.000 0.238 234 I C 2.529 178.574 176.117 -0.119 0.000 1.070 234 I CA 0.876 62.123 61.300 -0.090 0.000 1.332 234 I CB -0.500 37.471 38.000 -0.049 0.000 1.044 234 I HN -0.070 nan 8.210 nan 0.000 0.402 235 V N 0.747 120.583 119.914 -0.129 0.000 2.277 235 V HA -0.376 3.744 4.120 0.000 0.000 0.253 235 V C 2.455 178.445 176.094 -0.174 0.000 1.067 235 V CA 2.739 64.965 62.300 -0.123 0.000 1.047 235 V CB -1.489 30.279 31.823 -0.091 0.000 0.649 235 V HN 0.515 nan 8.190 nan 0.000 0.447 236 T N 0.128 114.495 114.554 -0.313 0.000 2.701 236 T HA -0.130 4.220 4.350 0.000 0.000 0.263 236 T C 1.880 176.487 174.700 -0.154 0.000 1.040 236 T CA 1.554 63.497 62.100 -0.263 0.000 1.147 236 T CB -0.418 68.222 68.868 -0.381 0.000 0.865 236 T HN 0.286 nan 8.240 nan 0.000 0.426 237 L N 1.288 122.425 121.223 -0.144 0.000 2.263 237 L HA -0.056 4.284 4.340 0.000 0.000 0.216 237 L C 2.296 179.125 176.870 -0.068 0.000 1.111 237 L CA 1.540 56.327 54.840 -0.090 0.000 0.773 237 L CB -0.436 41.577 42.059 -0.076 0.000 0.906 237 L HN 0.136 nan 8.230 nan 0.000 0.439 238 R N -1.398 119.060 120.500 -0.071 0.000 2.100 238 R HA 0.002 4.342 4.340 0.000 0.000 0.220 238 R C 1.861 178.135 176.300 -0.043 0.000 1.091 238 R CA 0.935 57.005 56.100 -0.050 0.000 0.986 238 R CB -0.378 29.895 30.300 -0.045 0.000 0.888 238 R HN 0.380 nan 8.270 nan 0.000 0.444 239 N N 1.175 119.844 118.700 -0.051 0.000 2.223 239 N HA -0.113 4.627 4.740 0.000 0.000 0.185 239 N C 1.595 177.086 175.510 -0.032 0.000 1.016 239 N CA 1.122 54.149 53.050 -0.038 0.000 0.863 239 N CB -0.060 38.402 38.487 -0.041 0.000 0.983 239 N HN 0.235 nan 8.380 nan 0.000 0.429 240 R N 0.212 120.689 120.500 -0.039 0.000 2.148 240 R HA 0.132 4.472 4.340 0.000 0.000 0.223 240 R C 2.095 178.382 176.300 -0.022 0.000 1.088 240 R CA 0.530 56.612 56.100 -0.029 0.000 0.985 240 R CB -0.074 30.206 30.300 -0.034 0.000 0.880 240 R HN 0.240 nan 8.270 nan 0.000 0.451 241 I N 0.870 121.425 120.570 -0.025 0.000 2.286 241 I HA -0.227 3.943 4.170 0.000 0.000 0.245 241 I C 1.322 177.431 176.117 -0.013 0.000 1.104 241 I CA 1.281 62.570 61.300 -0.019 0.000 1.397 241 I CB -0.177 37.810 38.000 -0.022 0.000 1.072 241 I HN 0.081 nan 8.210 nan 0.000 0.417 242 D N 0.277 120.668 120.400 -0.015 0.000 2.103 242 D HA -0.210 4.430 4.640 0.000 0.000 0.199 242 D C 2.079 178.377 176.300 -0.004 0.000 0.978 242 D CA 0.998 54.990 54.000 -0.012 0.000 0.829 242 D CB -0.319 40.472 40.800 -0.015 0.000 0.981 242 D HN 0.146 nan 8.370 nan 0.000 0.464 243 Q N 0.296 120.093 119.800 -0.005 0.000 2.152 243 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 243 Q C 1.102 177.106 176.000 0.006 0.000 0.985 243 Q CA 1.553 57.357 55.803 0.001 0.000 0.863 243 Q CB -0.239 28.497 28.738 -0.004 0.000 0.904 243 Q HN 0.218 nan 8.270 nan 0.000 0.422 244 A N -0.338 122.483 122.820 0.002 0.000 2.503 244 A HA 0.066 4.387 4.320 0.000 0.000 0.263 244 A C 1.092 178.684 177.584 0.013 0.000 1.360 244 A CA -0.260 51.781 52.037 0.006 0.000 0.969 244 A CB -0.014 18.986 19.000 -0.001 0.000 1.000 244 A HN 0.229 nan 8.150 nan 0.000 0.530 245 Q N 1.017 120.829 119.800 0.021 0.000 2.123 245 Q HA -0.015 4.325 4.340 0.000 0.000 0.193 245 Q C 0.155 176.197 176.000 0.070 0.000 0.981 245 Q CA 1.197 57.020 55.803 0.034 0.000 0.833 245 Q CB -0.457 28.293 28.738 0.021 0.000 0.914 245 Q HN 0.865 nan 8.270 nan 0.000 0.484 246 K N 2.995 123.454 120.400 0.099 0.000 5.029 246 K HA -0.174 4.146 4.320 0.000 0.000 0.303 246 K C -0.031 176.652 176.600 0.140 0.000 0.753 246 K CA 0.771 57.139 56.287 0.135 0.000 0.889 246 K CB -1.460 31.073 32.500 0.053 0.000 1.950 246 K HN 0.394 nan 8.250 nan 0.000 0.390 247 H N 0.691 119.758 119.070 -0.004 0.000 2.996 247 H HA 0.063 4.619 4.556 0.000 0.000 0.285 247 H C 0.234 175.561 175.328 -0.003 0.000 1.092 247 H CA 0.547 56.593 56.048 -0.003 0.000 1.221 247 H CB -0.289 29.471 29.762 -0.003 0.000 1.277 247 H HN 0.568 nan 8.280 nan 0.000 0.668 248 S N 0.000 115.598 115.700 -0.170 0.000 2.498 248 S HA 0.000 4.470 4.470 0.000 0.000 0.327 248 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 248 S CB 0.000 63.117 63.200 -0.139 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517