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 2w7a_1_A DATA FIRST_RESID 153 DATA SEQUENCE GAXGNLRLIG VPESDVENGT KLENTLQDII QENFPNLARQ ANVQIQEIQR DATA SEQUENCE TPQRYSSRRA TPRHIIVRFT KVEXKEKXLR AAREKGRVTL KGKPIRLTVD 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 153 G HA2 0.000 nan 3.960 nan 0.000 0.244 153 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 153 G C 0.000 174.913 174.900 0.022 0.000 0.946 153 G CA 0.000 45.115 45.100 0.025 0.000 0.502 157 N N 1.107 119.876 118.700 0.115 0.000 2.456 157 N HA 0.685 5.422 4.740 -0.006 0.000 0.288 157 N C -0.231 175.355 175.510 0.128 0.000 1.059 157 N CA -0.265 52.867 53.050 0.137 0.000 0.946 157 N CB 2.083 40.620 38.487 0.084 0.000 1.150 157 N HN 0.422 nan 8.380 nan 0.000 0.479 158 L N -0.820 120.512 121.223 0.182 0.000 2.301 158 L HA 0.734 5.071 4.340 -0.006 0.000 0.264 158 L C -0.211 176.718 176.870 0.098 0.000 1.016 158 L CA -0.853 54.059 54.840 0.120 0.000 0.821 158 L CB 1.212 43.347 42.059 0.127 0.000 1.346 158 L HN 0.255 nan 8.230 nan 0.000 0.429 159 R N 1.119 121.648 120.500 0.049 0.000 2.393 159 R HA 0.684 5.021 4.340 -0.006 0.000 0.310 159 R C -1.301 174.978 176.300 -0.034 0.000 0.968 159 R CA -0.793 55.311 56.100 0.006 0.000 0.867 159 R CB 1.734 32.007 30.300 -0.045 0.000 1.124 159 R HN 0.646 nan 8.270 nan 0.000 0.450 160 L N 5.263 126.473 121.223 -0.023 0.000 2.280 160 L HA 0.496 4.833 4.340 -0.006 0.000 0.287 160 L C -1.070 175.753 176.870 -0.078 0.000 1.023 160 L CA -0.115 54.713 54.840 -0.020 0.000 0.819 160 L CB 0.898 42.976 42.059 0.032 0.000 1.212 160 L HN 0.553 nan 8.230 nan 0.000 0.420 161 I N 5.109 125.606 120.570 -0.122 0.000 2.441 161 I HA 0.572 4.738 4.170 -0.006 0.000 0.295 161 I C 1.037 177.138 176.117 -0.026 0.000 0.994 161 I CA -0.263 60.942 61.300 -0.158 0.000 1.144 161 I CB 1.810 39.638 38.000 -0.286 0.000 1.314 161 I HN 0.803 nan 8.210 nan 0.000 0.445 162 G N 4.098 112.919 108.800 0.035 0.000 2.157 162 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.239 162 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.239 162 G C -0.059 174.866 174.900 0.042 0.000 0.982 162 G CA -0.440 44.685 45.100 0.043 0.000 0.650 162 G HN 0.423 nan 8.290 nan 0.000 0.527 163 V N 2.346 122.288 119.914 0.048 0.000 2.455 163 V HA 0.384 4.500 4.120 -0.006 0.000 0.273 163 V C -1.215 174.910 176.094 0.051 0.000 1.045 163 V CA -1.272 61.053 62.300 0.042 0.000 0.976 163 V CB 1.054 32.901 31.823 0.040 0.000 0.993 163 V HN 0.165 nan 8.190 nan 0.000 0.475 164 P HA 0.114 nan 4.420 nan 0.000 0.266 164 P C 0.024 177.347 177.300 0.039 0.000 1.195 164 P CA -0.092 63.031 63.100 0.040 0.000 0.768 164 P CB 0.496 32.210 31.700 0.023 0.000 0.838 165 E N 0.604 120.830 120.200 0.044 0.000 2.392 165 E HA 0.298 4.645 4.350 -0.006 0.000 0.259 165 E C -0.072 176.521 176.600 -0.011 0.000 1.108 165 E CA 0.248 56.663 56.400 0.026 0.000 0.916 165 E CB 0.811 30.521 29.700 0.016 0.000 0.989 165 E HN 0.295 nan 8.360 nan 0.000 0.432 166 S N 0.635 116.324 115.700 -0.019 0.000 2.546 166 S HA 0.148 4.615 4.470 -0.006 0.000 0.272 166 S C -0.209 174.370 174.600 -0.036 0.000 1.140 166 S CA -0.743 57.441 58.200 -0.028 0.000 0.920 166 S CB 1.027 64.220 63.200 -0.012 0.000 1.083 166 S HN 0.268 nan 8.310 nan 0.000 0.476 167 D N 2.429 122.802 120.400 -0.045 0.000 2.350 167 D HA -0.035 4.602 4.640 -0.006 0.000 0.216 167 D C 1.634 177.919 176.300 -0.025 0.000 0.968 167 D CA 1.343 55.317 54.000 -0.043 0.000 0.894 167 D CB 0.121 40.893 40.800 -0.047 0.000 0.909 167 D HN 0.514 nan 8.370 nan 0.000 0.520 168 V N -2.012 117.890 119.914 -0.019 0.000 3.319 168 V HA 0.221 4.338 4.120 -0.006 0.000 0.317 168 V C 0.475 176.565 176.094 -0.007 0.000 1.411 168 V CA -0.592 61.701 62.300 -0.012 0.000 1.112 168 V CB -0.273 31.543 31.823 -0.011 0.000 1.031 168 V HN -0.146 nan 8.190 nan 0.000 0.448 169 E N 2.913 123.109 120.200 -0.006 0.000 2.392 169 E HA 0.334 4.680 4.350 -0.006 0.000 0.264 169 E C -0.124 176.477 176.600 0.001 0.000 1.024 169 E CA 0.168 56.568 56.400 0.000 0.000 0.903 169 E CB 0.547 30.251 29.700 0.006 0.000 0.963 169 E HN 0.893 nan 8.360 nan 0.000 0.432 170 N N 1.627 120.328 118.700 0.002 0.000 2.972 170 N HA 0.283 5.019 4.740 -0.006 0.000 0.262 170 N C 0.620 176.131 175.510 0.001 0.000 1.478 170 N CA -0.329 52.721 53.050 0.002 0.000 0.841 170 N CB 0.444 38.931 38.487 -0.001 0.000 1.512 170 N HN 0.343 nan 8.380 nan 0.000 0.548 171 G N -0.862 107.938 108.800 -0.000 0.000 2.422 171 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.218 171 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.218 171 G C 0.835 175.732 174.900 -0.006 0.000 1.146 171 G CA 1.538 46.636 45.100 -0.003 0.000 0.769 171 G HN 0.616 nan 8.290 nan 0.000 0.547 172 T N 0.778 115.329 114.554 -0.005 0.000 2.746 172 T HA -0.070 4.277 4.350 -0.006 0.000 0.267 172 T C 2.347 177.044 174.700 -0.005 0.000 1.039 172 T CA 1.447 63.544 62.100 -0.005 0.000 1.142 172 T CB -0.145 68.720 68.868 -0.004 0.000 0.866 172 T HN 0.325 nan 8.240 nan 0.000 0.444 173 K N 0.645 121.043 120.400 -0.003 0.000 2.097 173 K HA 0.065 4.382 4.320 -0.006 0.000 0.206 173 K C 2.226 178.826 176.600 -0.001 0.000 1.049 173 K CA 0.888 57.175 56.287 -0.001 0.000 0.933 173 K CB -0.300 32.200 32.500 -0.000 0.000 0.717 173 K HN 0.273 nan 8.250 nan 0.000 0.442 174 L N 1.046 122.268 121.223 -0.001 0.000 2.056 174 L HA -0.185 4.152 4.340 -0.006 0.000 0.207 174 L C 2.186 179.051 176.870 -0.009 0.000 1.078 174 L CA 1.335 56.174 54.840 -0.001 0.000 0.749 174 L CB -0.263 41.796 42.059 -0.000 0.000 0.901 174 L HN 0.210 nan 8.230 nan 0.000 0.433 175 E N -0.138 120.054 120.200 -0.013 0.000 2.077 175 E HA -0.201 4.145 4.350 -0.006 0.000 0.193 175 E C 1.877 178.470 176.600 -0.011 0.000 0.989 175 E CA 1.165 57.553 56.400 -0.019 0.000 0.800 175 E CB -0.084 29.604 29.700 -0.020 0.000 0.746 175 E HN 0.450 nan 8.360 nan 0.000 0.452 176 N N 0.108 118.805 118.700 -0.006 0.000 2.188 176 N HA -0.093 4.643 4.740 -0.006 0.000 0.184 176 N C 1.793 177.304 175.510 0.001 0.000 1.018 176 N CA 1.243 54.292 53.050 -0.002 0.000 0.858 176 N CB -0.538 37.948 38.487 -0.002 0.000 0.989 176 N HN 0.075 nan 8.380 nan 0.000 0.426 177 T N 2.049 116.604 114.554 0.002 0.000 2.708 177 T HA -0.036 4.311 4.350 -0.006 0.000 0.266 177 T C 1.873 176.580 174.700 0.012 0.000 1.037 177 T CA 0.521 62.625 62.100 0.006 0.000 1.146 177 T CB -0.100 68.773 68.868 0.008 0.000 0.865 177 T HN 0.077 nan 8.240 nan 0.000 0.435 178 L N 1.114 122.342 121.223 0.009 0.000 2.056 178 L HA -0.095 4.241 4.340 -0.006 0.000 0.207 178 L C 2.699 179.590 176.870 0.035 0.000 1.078 178 L CA 1.740 56.593 54.840 0.021 0.000 0.749 178 L CB -1.268 40.785 42.059 -0.011 0.000 0.901 178 L HN 0.420 nan 8.230 nan 0.000 0.433 179 Q N -0.065 119.747 119.800 0.019 0.000 2.061 179 Q HA -0.245 4.092 4.340 -0.006 0.000 0.204 179 Q C 1.671 177.686 176.000 0.025 0.000 0.984 179 Q CA 2.160 57.978 55.803 0.025 0.000 0.846 179 Q CB 0.086 28.831 28.738 0.012 0.000 0.902 179 Q HN 0.381 nan 8.270 nan 0.000 0.421 180 D N 0.165 120.573 120.400 0.012 0.000 2.144 180 D HA -0.133 4.503 4.640 -0.006 0.000 0.199 180 D C 1.855 178.148 176.300 -0.010 0.000 0.984 180 D CA 1.144 55.144 54.000 -0.001 0.000 0.834 180 D CB -0.116 40.681 40.800 -0.005 0.000 0.955 180 D HN 0.398 nan 8.370 nan 0.000 0.465 181 I N 0.459 121.033 120.570 0.006 0.000 2.252 181 I HA -0.197 3.970 4.170 -0.006 0.000 0.245 181 I C 2.318 178.422 176.117 -0.021 0.000 1.102 181 I CA 0.638 61.933 61.300 -0.008 0.000 1.385 181 I CB -0.056 37.974 38.000 0.050 0.000 1.064 181 I HN -0.051 nan 8.210 nan 0.000 0.414 182 I N 0.260 120.883 120.570 0.089 0.000 2.179 182 I HA -0.303 3.864 4.170 -0.006 0.000 0.242 182 I C 2.523 178.674 176.117 0.056 0.000 1.088 182 I CA 1.479 62.889 61.300 0.184 0.000 1.357 182 I CB -0.390 37.731 38.000 0.202 0.000 1.051 182 I HN 0.283 nan 8.210 nan 0.000 0.409 183 Q N 0.160 119.972 119.800 0.020 0.000 2.167 183 Q HA -0.244 4.093 4.340 -0.006 0.000 0.202 183 Q C 2.036 178.004 176.000 -0.052 0.000 0.970 183 Q CA 1.317 57.118 55.803 -0.003 0.000 0.855 183 Q CB -0.104 28.636 28.738 0.002 0.000 0.911 183 Q HN 0.503 nan 8.270 nan 0.000 0.438 184 E N 0.122 120.266 120.200 -0.094 0.000 2.216 184 E HA -0.096 4.251 4.350 -0.006 0.000 0.192 184 E C 1.184 177.656 176.600 -0.214 0.000 0.988 184 E CA 0.694 57.018 56.400 -0.126 0.000 0.834 184 E CB 0.372 30.005 29.700 -0.111 0.000 0.772 184 E HN 0.313 nan 8.360 nan 0.000 0.479 185 N N -1.076 117.391 118.700 -0.389 0.000 2.360 185 N HA 0.044 4.781 4.740 -0.006 0.000 0.211 185 N C -0.671 174.436 175.510 -0.672 0.000 1.147 185 N CA 0.173 52.806 53.050 -0.695 0.000 0.866 185 N CB 0.864 38.559 38.487 -1.321 0.000 1.206 185 N HN -0.005 nan 8.380 nan 0.000 0.478 186 F N 2.035 121.993 119.950 0.014 0.000 2.622 186 F HA 0.409 4.937 4.527 0.001 0.000 0.338 186 F C -1.760 174.048 175.800 0.014 0.000 1.334 186 F CA -2.439 55.569 58.000 0.014 0.000 1.179 186 F CB 1.298 40.310 39.000 0.020 0.000 1.471 186 F HN -0.154 nan 8.300 nan 0.000 0.576 187 P HA -0.152 nan 4.420 nan 0.000 0.218 187 P C 0.996 178.345 177.300 0.082 0.000 1.149 187 P CA 1.413 64.561 63.100 0.079 0.000 0.817 187 P CB 0.543 32.270 31.700 0.044 0.000 0.785 188 N N -0.046 118.709 118.700 0.091 0.000 2.216 188 N HA -0.023 4.714 4.740 -0.006 0.000 0.183 188 N C 2.031 177.581 175.510 0.066 0.000 1.017 188 N CA 0.806 53.894 53.050 0.064 0.000 0.861 188 N CB -0.787 37.729 38.487 0.049 0.000 0.986 188 N HN 0.218 nan 8.380 nan 0.000 0.428 189 L N 0.757 122.036 121.223 0.093 0.000 2.083 189 L HA -0.097 4.239 4.340 -0.006 0.000 0.209 189 L C 2.418 179.343 176.870 0.091 0.000 1.083 189 L CA 1.043 55.934 54.840 0.086 0.000 0.752 189 L CB -0.522 41.599 42.059 0.104 0.000 0.899 189 L HN 0.108 nan 8.230 nan 0.000 0.433 190 A N 0.125 123.008 122.820 0.104 0.000 1.902 190 A HA -0.248 4.069 4.320 -0.006 0.000 0.217 190 A C 2.454 180.069 177.584 0.052 0.000 1.181 190 A CA 1.782 53.865 52.037 0.076 0.000 0.623 190 A CB -0.568 18.473 19.000 0.067 0.000 0.818 190 A HN 0.355 nan 8.150 nan 0.000 0.443 191 R N -1.043 119.485 120.500 0.047 0.000 2.092 191 R HA -0.126 4.210 4.340 -0.006 0.000 0.231 191 R C 2.079 178.398 176.300 0.031 0.000 1.119 191 R CA 1.473 57.593 56.100 0.033 0.000 0.970 191 R CB -0.181 30.137 30.300 0.030 0.000 0.864 191 R HN 0.470 nan 8.270 nan 0.000 0.440 192 Q N -0.170 119.650 119.800 0.034 0.000 2.187 192 Q HA 0.042 4.378 4.340 -0.006 0.000 0.199 192 Q C 0.863 176.881 176.000 0.030 0.000 0.957 192 Q CA 0.978 56.798 55.803 0.029 0.000 0.857 192 Q CB 0.238 28.992 28.738 0.027 0.000 0.929 192 Q HN 0.467 nan 8.270 nan 0.000 0.453 193 A N 2.007 124.850 122.820 0.037 0.000 2.745 193 A HA -0.222 4.094 4.320 -0.006 0.000 0.296 193 A C 0.422 178.026 177.584 0.034 0.000 1.500 193 A CA 1.130 53.189 52.037 0.036 0.000 0.766 193 A CB -2.311 16.705 19.000 0.027 0.000 1.030 193 A HN 0.374 nan 8.150 nan 0.000 0.489 194 N N -0.950 117.774 118.700 0.040 0.000 2.480 194 N HA 0.393 5.129 4.740 -0.006 0.000 0.281 194 N C 0.789 176.335 175.510 0.060 0.000 1.381 194 N CA 0.616 53.690 53.050 0.040 0.000 0.903 194 N CB 0.356 38.861 38.487 0.031 0.000 1.274 194 N HN 0.219 nan 8.380 nan 0.000 0.505 195 V N 0.200 120.159 119.914 0.075 0.000 2.591 195 V HA -0.013 4.104 4.120 -0.006 0.000 0.249 195 V C 0.478 176.652 176.094 0.133 0.000 1.053 195 V CA 0.606 62.984 62.300 0.131 0.000 1.068 195 V CB -0.544 31.372 31.823 0.154 0.000 0.689 195 V HN 0.453 nan 8.190 nan 0.000 0.462 196 Q N 0.091 119.923 119.800 0.053 0.000 2.420 196 Q HA -0.202 4.134 4.340 -0.006 0.000 0.367 196 Q C -0.454 175.519 176.000 -0.045 0.000 1.369 196 Q CA 0.784 56.597 55.803 0.018 0.000 1.080 196 Q CB -1.181 27.582 28.738 0.041 0.000 1.223 196 Q HN 0.551 nan 8.270 nan 0.000 0.315 197 I N 1.884 122.362 120.570 -0.154 0.000 2.325 197 I HA -0.011 4.156 4.170 -0.006 0.000 0.291 197 I C 1.779 177.793 176.117 -0.171 0.000 1.019 197 I CA -0.007 61.097 61.300 -0.326 0.000 1.302 197 I CB 0.953 38.711 38.000 -0.403 0.000 1.401 197 I HN 0.420 nan 8.210 nan 0.000 0.485 198 Q N 3.822 123.533 119.800 -0.148 0.000 2.134 198 Q HA 0.085 4.422 4.340 -0.006 0.000 0.195 198 Q C 0.315 176.274 176.000 -0.069 0.000 0.958 198 Q CA 0.908 56.665 55.803 -0.077 0.000 0.840 198 Q CB 0.477 29.190 28.738 -0.042 0.000 0.918 198 Q HN 0.606 nan 8.270 nan 0.000 0.467 199 E N -0.207 119.944 120.200 -0.081 0.000 2.340 199 E HA 0.576 4.923 4.350 -0.006 0.000 0.273 199 E C -1.864 174.695 176.600 -0.069 0.000 0.891 199 E CA -0.509 55.858 56.400 -0.056 0.000 0.757 199 E CB 2.148 31.831 29.700 -0.029 0.000 1.231 199 E HN 0.059 nan 8.360 nan 0.000 0.439 200 I N 3.488 124.030 120.570 -0.047 0.000 2.548 200 I HA 0.277 4.444 4.170 -0.006 0.000 0.287 200 I C -1.834 174.276 176.117 -0.011 0.000 1.103 200 I CA -0.079 61.198 61.300 -0.038 0.000 1.049 200 I CB 1.127 39.096 38.000 -0.052 0.000 1.232 200 I HN 0.583 nan 8.210 nan 0.000 0.429 201 Q N 7.003 126.806 119.800 0.005 0.000 2.435 201 Q HA 0.542 4.879 4.340 -0.006 0.000 0.282 201 Q C -1.474 174.546 176.000 0.034 0.000 1.020 201 Q CA -1.210 54.604 55.803 0.017 0.000 0.820 201 Q CB 1.726 30.473 28.738 0.015 0.000 1.436 201 Q HN 0.480 nan 8.270 nan 0.000 0.395 202 R N 0.798 121.323 120.500 0.040 0.000 2.643 202 R HA 0.339 4.676 4.340 -0.006 0.000 0.270 202 R C -0.355 175.971 176.300 0.043 0.000 1.061 202 R CA 0.119 56.252 56.100 0.055 0.000 1.107 202 R CB 1.129 31.468 30.300 0.066 0.000 0.999 202 R HN 0.753 nan 8.270 nan 0.000 0.460 203 T N 3.380 117.958 114.554 0.040 0.000 2.886 203 T HA 0.449 4.796 4.350 -0.006 0.000 0.292 203 T C -2.358 172.324 174.700 -0.030 0.000 1.012 203 T CA -1.959 60.148 62.100 0.012 0.000 0.982 203 T CB 1.542 70.423 68.868 0.021 0.000 1.018 203 T HN 0.326 nan 8.240 nan 0.000 0.451 204 P HA 0.145 nan 4.420 nan 0.000 0.275 204 P C 0.485 177.785 177.300 -0.000 0.000 1.270 204 P CA -0.235 62.850 63.100 -0.023 0.000 0.791 204 P CB 0.648 32.325 31.700 -0.038 0.000 1.089 205 Q N -0.280 119.524 119.800 0.007 0.000 2.291 205 Q HA -0.123 4.213 4.340 -0.006 0.000 0.205 205 Q C 0.589 176.610 176.000 0.035 0.000 0.970 205 Q CA 0.857 56.672 55.803 0.021 0.000 0.876 205 Q CB 0.105 28.853 28.738 0.015 0.000 0.935 205 Q HN 0.402 nan 8.270 nan 0.000 0.455 206 R N -1.375 119.143 120.500 0.029 0.000 2.732 206 R HA 0.269 4.606 4.340 -0.006 0.000 0.278 206 R C -1.546 174.796 176.300 0.071 0.000 0.976 206 R CA -0.819 55.314 56.100 0.056 0.000 0.963 206 R CB 0.566 30.889 30.300 0.040 0.000 1.150 206 R HN -0.051 nan 8.270 nan 0.000 0.478 207 Y N 2.620 122.917 120.300 -0.005 0.000 2.454 207 Y HA 0.257 4.804 4.550 -0.006 0.000 0.345 207 Y C -0.180 175.716 175.900 -0.006 0.000 0.970 207 Y CA -0.357 57.739 58.100 -0.006 0.000 1.204 207 Y CB 0.835 39.294 38.460 -0.003 0.000 1.122 207 Y HN 0.908 nan 8.280 nan 0.000 0.514 208 S N 1.994 117.679 115.700 -0.024 0.000 2.624 208 S HA 0.126 4.593 4.470 -0.006 0.000 0.263 208 S C 1.183 175.840 174.600 0.095 0.000 1.287 208 S CA -0.083 58.133 58.200 0.026 0.000 0.990 208 S CB 1.049 64.220 63.200 -0.047 0.000 0.950 208 S HN 0.750 nan 8.310 nan 0.000 0.561 209 S N 0.539 116.281 115.700 0.069 0.000 2.515 209 S HA 0.018 4.485 4.470 -0.006 0.000 0.231 209 S C 1.492 176.119 174.600 0.046 0.000 0.987 209 S CA 0.117 58.360 58.200 0.072 0.000 0.936 209 S CB -0.429 62.798 63.200 0.045 0.000 0.766 209 S HN 0.769 nan 8.310 nan 0.000 0.528 210 R N 0.768 121.273 120.500 0.008 0.000 2.223 210 R HA 0.250 4.587 4.340 -0.006 0.000 0.198 210 R C 1.112 177.390 176.300 -0.038 0.000 0.984 210 R CA -0.105 55.988 56.100 -0.013 0.000 1.018 210 R CB -0.012 30.271 30.300 -0.028 0.000 0.945 210 R HN 0.356 nan 8.270 nan 0.000 0.479 211 R N 0.908 121.349 120.500 -0.098 0.000 2.585 211 R HA 0.000 4.337 4.340 -0.006 0.000 0.275 211 R C 0.301 176.563 176.300 -0.062 0.000 1.018 211 R CA 0.588 56.569 56.100 -0.198 0.000 1.072 211 R CB 0.691 30.632 30.300 -0.598 0.000 0.953 211 R HN 0.154 nan 8.270 nan 0.000 0.419 212 A N 2.969 125.757 122.820 -0.052 0.000 2.324 212 A HA 0.160 4.477 4.320 -0.006 0.000 0.220 212 A C -0.105 177.508 177.584 0.048 0.000 1.209 212 A CA 0.599 52.649 52.037 0.021 0.000 0.918 212 A CB 0.396 19.400 19.000 0.007 0.000 0.959 212 A HN 0.803 nan 8.150 nan 0.000 0.507 213 T N -1.992 112.572 114.554 0.018 0.000 2.900 213 T HA 0.620 4.967 4.350 -0.006 0.000 0.303 213 T C -3.448 171.295 174.700 0.072 0.000 1.142 213 T CA -2.024 60.105 62.100 0.048 0.000 1.007 213 T CB 2.035 70.914 68.868 0.019 0.000 1.156 213 T HN -0.041 nan 8.240 nan 0.000 0.490 214 P HA 0.215 nan 4.420 nan 0.000 0.268 214 P C -0.330 177.038 177.300 0.114 0.000 1.205 214 P CA -0.401 62.802 63.100 0.171 0.000 0.771 214 P CB 0.588 32.374 31.700 0.143 0.000 0.858 215 R N 1.498 122.064 120.500 0.111 0.000 2.643 215 R HA 0.138 4.474 4.340 -0.006 0.000 0.270 215 R C 0.859 177.257 176.300 0.163 0.000 1.061 215 R CA -0.198 55.931 56.100 0.048 0.000 1.107 215 R CB -0.042 30.284 30.300 0.042 0.000 0.999 215 R HN 0.596 nan 8.270 nan 0.000 0.460 216 H N 1.323 120.402 119.070 0.016 0.000 2.771 216 H HA 0.089 4.642 4.556 -0.005 0.000 0.364 216 H C 0.106 175.450 175.328 0.027 0.000 1.133 216 H CA -0.272 55.790 56.048 0.023 0.000 1.423 216 H CB 0.753 30.526 29.762 0.018 0.000 1.425 216 H HN 0.262 nan 8.280 nan 0.000 0.606 217 I N 3.402 124.060 120.570 0.148 0.000 2.354 217 I HA 0.094 4.260 4.170 -0.006 0.000 0.292 217 I C -0.378 175.786 176.117 0.078 0.000 0.989 217 I CA -0.599 60.755 61.300 0.089 0.000 1.188 217 I CB 1.217 39.252 38.000 0.059 0.000 1.342 217 I HN 0.301 nan 8.210 nan 0.000 0.457 218 I N 7.429 128.040 120.570 0.067 0.000 2.342 218 I HA 0.264 4.431 4.170 -0.006 0.000 0.291 218 I C 0.023 176.160 176.117 0.033 0.000 1.010 218 I CA -0.584 60.752 61.300 0.061 0.000 1.308 218 I CB 1.246 39.281 38.000 0.057 0.000 1.400 218 I HN 0.133 nan 8.210 nan 0.000 0.488 219 V N 7.795 127.733 119.914 0.041 0.000 2.357 219 V HA 0.423 4.539 4.120 -0.006 0.000 0.284 219 V C 0.312 176.407 176.094 0.001 0.000 1.018 219 V CA -0.840 61.441 62.300 -0.031 0.000 0.841 219 V CB 1.447 33.242 31.823 -0.048 0.000 0.991 219 V HN 0.602 nan 8.190 nan 0.000 0.437 220 R N 3.978 124.438 120.500 -0.067 0.000 2.229 220 R HA 0.546 4.883 4.340 -0.006 0.000 0.332 220 R C -1.063 175.198 176.300 -0.064 0.000 0.989 220 R CA -0.226 55.882 56.100 0.014 0.000 0.842 220 R CB 0.987 31.288 30.300 0.003 0.000 1.119 220 R HN 0.525 nan 8.270 nan 0.000 0.456 221 F N 0.351 120.300 119.950 -0.001 0.000 2.379 221 F HA 0.173 4.696 4.527 -0.007 0.000 0.332 221 F C 1.798 177.596 175.800 -0.003 0.000 1.096 221 F CA -0.201 57.797 58.000 -0.004 0.000 1.105 221 F CB 1.549 40.543 39.000 -0.011 0.000 1.189 221 F HN 0.487 nan 8.300 nan 0.000 0.515 222 T N 0.294 114.941 114.554 0.155 0.000 2.821 222 T HA -0.096 4.251 4.350 -0.006 0.000 0.267 222 T C 0.534 175.292 174.700 0.097 0.000 1.046 222 T CA 1.201 63.356 62.100 0.093 0.000 1.139 222 T CB -0.170 68.734 68.868 0.060 0.000 0.871 222 T HN 0.288 nan 8.240 nan 0.000 0.454 223 K N 1.032 121.509 120.400 0.127 0.000 2.307 223 K HA 0.428 4.745 4.320 -0.006 0.000 0.263 223 K C 0.596 177.214 176.600 0.030 0.000 0.973 223 K CA -0.384 55.941 56.287 0.064 0.000 0.846 223 K CB 2.306 34.831 32.500 0.042 0.000 1.100 223 K HN -0.162 nan 8.250 nan 0.000 0.438 224 V N 1.753 121.668 119.914 0.002 0.000 2.392 224 V HA -0.208 3.909 4.120 -0.006 0.000 0.249 224 V C 1.385 177.422 176.094 -0.095 0.000 1.059 224 V CA 1.524 63.799 62.300 -0.041 0.000 1.051 224 V CB -0.514 31.294 31.823 -0.024 0.000 0.658 224 V HN 0.800 nan 8.190 nan 0.000 0.455 228 E N 1.943 121.948 120.200 -0.324 0.000 2.106 228 E HA -0.085 4.262 4.350 -0.006 0.000 0.192 228 E C 0.778 177.247 176.600 -0.218 0.000 0.984 228 E CA 0.823 57.094 56.400 -0.215 0.000 0.806 228 E CB 0.150 29.764 29.700 -0.144 0.000 0.750 228 E HN 0.141 nan 8.360 nan 0.000 0.458 232 R N 1.059 121.476 120.500 -0.139 0.000 2.075 232 R HA -0.013 4.323 4.340 -0.006 0.000 0.232 232 R C 2.152 178.399 176.300 -0.088 0.000 1.126 232 R CA 1.593 57.635 56.100 -0.097 0.000 0.963 232 R CB -0.217 30.026 30.300 -0.096 0.000 0.858 232 R HN 0.417 nan 8.270 nan 0.000 0.435 233 A N 1.286 124.011 122.820 -0.159 0.000 1.902 233 A HA -0.134 4.183 4.320 -0.006 0.000 0.217 233 A C 2.378 179.987 177.584 0.042 0.000 1.181 233 A CA 1.757 53.722 52.037 -0.120 0.000 0.623 233 A CB -0.619 18.164 19.000 -0.363 0.000 0.818 233 A HN 0.402 nan 8.150 nan 0.000 0.443 234 A N -0.338 122.493 122.820 0.019 0.000 1.877 234 A HA -0.195 4.122 4.320 -0.006 0.000 0.216 234 A C 2.277 179.921 177.584 0.100 0.000 1.186 234 A CA 1.845 53.996 52.037 0.191 0.000 0.620 234 A CB -0.521 18.578 19.000 0.165 0.000 0.822 234 A HN 0.562 nan 8.150 nan 0.000 0.443 235 R N -0.602 119.920 120.500 0.036 0.000 2.096 235 R HA -0.182 4.154 4.340 -0.006 0.000 0.235 235 R C 2.095 178.411 176.300 0.027 0.000 1.127 235 R CA 1.849 57.963 56.100 0.023 0.000 0.968 235 R CB -0.167 30.133 30.300 -0.001 0.000 0.861 235 R HN 0.508 nan 8.270 nan 0.000 0.440 236 E N 0.780 120.997 120.200 0.028 0.000 2.112 236 E HA -0.143 4.203 4.350 -0.006 0.000 0.190 236 E C 1.735 178.362 176.600 0.046 0.000 0.979 236 E CA 1.320 57.737 56.400 0.028 0.000 0.814 236 E CB -0.001 29.710 29.700 0.018 0.000 0.762 236 E HN 0.245 nan 8.360 nan 0.000 0.460 237 K N -0.931 119.516 120.400 0.079 0.000 2.097 237 K HA -0.067 4.249 4.320 -0.006 0.000 0.205 237 K C 1.233 177.864 176.600 0.052 0.000 1.050 237 K CA 1.326 57.663 56.287 0.083 0.000 0.938 237 K CB -0.219 32.369 32.500 0.145 0.000 0.718 237 K HN 0.258 nan 8.250 nan 0.000 0.442 238 G N 0.861 109.692 108.800 0.052 0.000 3.675 238 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.275 238 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.275 238 G C -0.306 174.611 174.900 0.030 0.000 1.648 238 G CA 0.174 45.294 45.100 0.033 0.000 1.093 238 G HN 0.431 nan 8.290 nan 0.000 0.617 239 R N 0.783 121.292 120.500 0.016 0.000 2.316 239 R HA 0.517 4.854 4.340 -0.006 0.000 0.314 239 R C -0.635 175.659 176.300 -0.010 0.000 1.069 239 R CA -0.098 56.004 56.100 0.004 0.000 0.959 239 R CB 0.553 30.851 30.300 -0.004 0.000 0.987 239 R HN 0.380 nan 8.270 nan 0.000 0.446 240 V N 4.452 124.359 119.914 -0.010 0.000 2.495 240 V HA 0.390 4.507 4.120 -0.006 0.000 0.298 240 V C 0.019 176.083 176.094 -0.051 0.000 1.031 240 V CA -0.654 61.619 62.300 -0.045 0.000 0.871 240 V CB 1.883 33.715 31.823 0.016 0.000 0.988 240 V HN 0.992 nan 8.190 nan 0.000 0.432 241 T N 2.467 116.970 114.554 -0.086 0.000 2.924 241 T HA 0.825 5.172 4.350 -0.006 0.000 0.291 241 T C -1.126 173.537 174.700 -0.062 0.000 1.045 241 T CA -0.799 61.265 62.100 -0.060 0.000 1.015 241 T CB 1.992 70.827 68.868 -0.054 0.000 1.103 241 T HN 0.497 nan 8.240 nan 0.000 0.496 242 L N 2.245 123.446 121.223 -0.036 0.000 2.404 242 L HA 0.558 4.895 4.340 -0.006 0.000 0.272 242 L C -0.346 176.511 176.870 -0.021 0.000 0.980 242 L CA -0.216 54.608 54.840 -0.027 0.000 0.836 242 L CB 1.056 43.108 42.059 -0.012 0.000 1.238 242 L HN 0.750 nan 8.230 nan 0.000 0.408 243 K N 4.300 124.686 120.400 -0.024 0.000 3.071 243 K HA -0.219 4.097 4.320 -0.006 0.000 0.262 243 K C 0.957 177.545 176.600 -0.019 0.000 0.977 243 K CA 0.980 57.255 56.287 -0.019 0.000 0.721 243 K CB -2.212 30.281 32.500 -0.012 0.000 1.293 243 K HN 1.399 nan 8.250 nan 0.000 0.475 244 G N -0.922 107.863 108.800 -0.025 0.000 2.184 244 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.264 244 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.264 244 G C -0.061 174.828 174.900 -0.018 0.000 0.975 244 G CA 0.791 45.877 45.100 -0.023 0.000 0.642 244 G HN 0.282 nan 8.290 nan 0.000 0.536 245 K N 1.151 121.542 120.400 -0.015 0.000 2.138 245 K HA 0.476 4.793 4.320 -0.006 0.000 0.263 245 K C -2.492 174.102 176.600 -0.010 0.000 0.965 245 K CA -2.148 54.133 56.287 -0.009 0.000 0.868 245 K CB 2.130 34.628 32.500 -0.003 0.000 1.083 245 K HN 0.105 nan 8.250 nan 0.000 0.443 246 P HA 0.151 nan 4.420 nan 0.000 0.271 246 P C -0.232 177.069 177.300 0.000 0.000 1.216 246 P CA -0.082 63.015 63.100 -0.005 0.000 0.771 246 P CB 0.354 32.053 31.700 -0.001 0.000 0.864 247 I N 0.063 120.634 120.570 0.000 0.000 3.108 247 I HA 0.698 4.865 4.170 -0.006 0.000 0.312 247 I C -0.365 175.757 176.117 0.009 0.000 1.095 247 I CA -1.682 59.622 61.300 0.006 0.000 1.000 247 I CB 2.620 40.626 38.000 0.010 0.000 1.229 247 I HN 0.109 nan 8.210 nan 0.000 0.454 248 R N 2.387 122.887 120.500 -0.001 0.000 2.686 248 R HA 0.714 5.050 4.340 -0.006 0.000 0.286 248 R C -1.587 174.710 176.300 -0.004 0.000 0.969 248 R CA -0.859 55.239 56.100 -0.002 0.000 0.898 248 R CB 2.564 32.851 30.300 -0.023 0.000 1.183 248 R HN 0.566 nan 8.270 nan 0.000 0.456 249 L N 1.561 122.799 121.223 0.024 0.000 2.305 249 L HA 0.534 4.870 4.340 -0.006 0.000 0.284 249 L C 0.085 176.955 176.870 -0.000 0.000 1.013 249 L CA -0.393 54.463 54.840 0.028 0.000 0.819 249 L CB 2.014 44.122 42.059 0.082 0.000 1.227 249 L HN 0.591 nan 8.230 nan 0.000 0.417 250 T N 1.289 115.832 114.554 -0.019 0.000 2.812 250 T HA 0.514 4.860 4.350 -0.006 0.000 0.294 250 T C -0.573 174.120 174.700 -0.011 0.000 1.159 250 T CA -0.449 61.638 62.100 -0.021 0.000 1.008 250 T CB 1.838 70.687 68.868 -0.032 0.000 1.289 250 T HN 0.338 nan 8.240 nan 0.000 0.514 251 V N 1.239 121.148 119.914 -0.009 0.000 3.096 251 V HA 0.452 4.569 4.120 -0.006 0.000 0.306 251 V C 0.505 176.610 176.094 0.018 0.000 1.088 251 V CA -0.459 61.841 62.300 -0.000 0.000 1.129 251 V CB 0.655 32.475 31.823 -0.005 0.000 1.014 251 V HN 0.889 nan 8.190 nan 0.000 0.486 252 D N 0.000 120.418 120.400 0.029 0.000 6.856 252 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 252 D CA 0.000 54.028 54.000 0.046 0.000 0.868 252 D CB 0.000 40.831 40.800 0.052 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683