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 3g21_1_A DATA FIRST_RESID 150 DATA SEQUENCE AGPWADIMQG PSESFVDFAN RLIKAVEGSD LPPSARAPVI IDCFRQKSQP DATA SEQUENCE DIQQLIRTAP STLTTPGEII KYVLDRQ 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 150 A HA 0.000 nan 4.320 nan 0.000 0.000 150 A C 0.000 177.615 177.584 0.051 0.000 0.000 150 A CA 0.000 52.063 52.037 0.043 0.000 0.000 150 A CB 0.000 19.032 19.000 0.054 0.000 0.000 151 G N 0.065 108.900 108.800 0.057 0.000 2.606 151 G HA2 0.552 4.534 3.960 0.037 0.000 0.252 151 G HA3 0.552 4.534 3.960 0.037 0.000 0.252 151 G C -2.397 172.541 174.900 0.063 0.000 1.206 151 G CA -1.078 44.053 45.100 0.052 0.000 0.861 151 G HN 0.538 nan 8.290 nan 0.000 0.561 152 P HA 0.029 nan 4.420 nan 0.000 0.273 152 P C 1.152 178.407 177.300 -0.075 0.000 1.428 152 P CA -0.526 62.530 63.100 -0.074 0.000 0.995 152 P CB 0.205 31.835 31.700 -0.116 0.000 1.286 153 W N 3.612 124.914 121.300 0.004 0.000 2.350 153 W HA -0.153 4.527 4.660 0.032 0.000 0.289 153 W C 0.735 177.269 176.519 0.025 0.000 1.215 153 W CA 1.001 58.348 57.345 0.003 0.000 1.236 153 W CB -1.684 27.767 29.460 -0.016 0.000 1.130 153 W HN 0.269 nan 8.180 nan 0.000 0.541 154 A N 0.894 123.231 122.820 -0.806 0.000 2.206 154 A HA -0.083 4.259 4.320 0.037 0.000 0.211 154 A C 1.370 178.820 177.584 -0.224 0.000 1.158 154 A CA 1.408 53.042 52.037 -0.672 0.000 0.761 154 A CB -0.593 17.722 19.000 -1.141 0.000 0.801 154 A HN 0.150 nan 8.150 nan 0.000 0.473 155 D N -0.559 119.753 120.400 -0.147 0.000 2.349 155 D HA 0.187 4.849 4.640 0.037 0.000 0.214 155 D C 0.185 176.511 176.300 0.044 0.000 1.063 155 D CA 0.145 54.117 54.000 -0.047 0.000 0.847 155 D CB 0.184 40.953 40.800 -0.052 0.000 0.933 155 D HN 0.411 nan 8.370 nan 0.000 0.513 156 I N 2.381 123.018 120.570 0.111 0.000 2.396 156 I HA 0.155 4.347 4.170 0.037 0.000 0.289 156 I C 0.392 176.689 176.117 0.299 0.000 1.056 156 I CA -0.161 61.255 61.300 0.193 0.000 1.365 156 I CB 0.458 38.582 38.000 0.208 0.000 1.407 156 I HN -0.166 nan 8.210 nan 0.000 0.509 157 M N 5.754 125.501 119.600 0.245 0.000 2.457 157 M HA 0.442 4.944 4.480 0.037 0.000 0.300 157 M C -0.888 175.456 176.300 0.072 0.000 1.141 157 M CA -0.827 54.563 55.300 0.150 0.000 0.901 157 M CB 2.008 34.642 32.600 0.056 0.000 1.687 157 M HN 0.475 nan 8.290 nan 0.000 0.449 158 Q N 2.093 121.716 119.800 -0.295 0.000 2.271 158 Q HA 0.388 4.751 4.340 0.037 0.000 0.273 158 Q C 0.074 176.005 176.000 -0.115 0.000 1.051 158 Q CA 0.247 55.832 55.803 -0.364 0.000 0.901 158 Q CB 0.869 29.162 28.738 -0.741 0.000 1.174 158 Q HN 0.958 nan 8.270 nan 0.000 0.385 159 G N 4.125 112.918 108.800 -0.010 0.000 2.651 159 G HA2 0.170 4.153 3.960 0.037 0.000 0.260 159 G HA3 0.170 4.153 3.960 0.037 0.000 0.260 159 G C -1.750 173.142 174.900 -0.014 0.000 1.216 159 G CA -1.012 44.087 45.100 -0.002 0.000 0.913 159 G HN 0.633 nan 8.290 nan 0.000 0.535 160 P HA -0.083 nan 4.420 nan 0.000 0.218 160 P C 1.445 178.743 177.300 -0.003 0.000 1.149 160 P CA 1.793 64.887 63.100 -0.010 0.000 0.817 160 P CB 0.245 31.942 31.700 -0.006 0.000 0.785 161 S N -2.511 113.192 115.700 0.006 0.000 2.559 161 S HA 0.131 4.623 4.470 0.037 0.000 0.226 161 S C 0.628 175.241 174.600 0.020 0.000 1.000 161 S CA -0.513 57.694 58.200 0.011 0.000 0.948 161 S CB -0.394 62.812 63.200 0.011 0.000 0.870 161 S HN 0.075 nan 8.310 nan 0.000 0.497 162 E N 2.692 122.908 120.200 0.026 0.000 2.313 162 E HA 0.321 4.694 4.350 0.037 0.000 0.276 162 E C -0.259 176.378 176.600 0.061 0.000 1.031 162 E CA -0.396 56.031 56.400 0.045 0.000 0.857 162 E CB 0.823 30.560 29.700 0.063 0.000 1.040 162 E HN 0.495 nan 8.360 nan 0.000 0.408 163 S N 3.570 119.312 115.700 0.069 0.000 2.585 163 S HA 0.017 4.509 4.470 0.037 0.000 0.273 163 S C 0.734 175.423 174.600 0.149 0.000 1.339 163 S CA -0.715 57.541 58.200 0.095 0.000 1.028 163 S CB 0.688 63.932 63.200 0.074 0.000 0.906 163 S HN 0.647 nan 8.310 nan 0.000 0.528 164 F N 1.874 121.843 119.950 0.033 0.000 2.134 164 F HA -0.089 4.446 4.527 0.013 0.000 0.299 164 F C 2.232 178.079 175.800 0.078 0.000 1.097 164 F CA 1.671 59.711 58.000 0.066 0.000 1.264 164 F CB -0.590 38.397 39.000 -0.022 0.000 1.001 164 F HN 0.458 nan 8.300 nan 0.000 0.479 165 V N 0.251 120.151 119.914 -0.022 0.000 2.407 165 V HA -0.305 3.838 4.120 0.037 0.000 0.248 165 V C 2.015 178.024 176.094 -0.141 0.000 1.055 165 V CA 2.701 64.922 62.300 -0.131 0.000 1.049 165 V CB -0.573 31.254 31.823 0.007 0.000 0.662 165 V HN 0.524 nan 8.190 nan 0.000 0.455 166 D N -1.061 119.310 120.400 -0.049 0.000 2.117 166 D HA -0.241 4.421 4.640 0.037 0.000 0.198 166 D C 1.973 178.256 176.300 -0.028 0.000 0.982 166 D CA 1.681 55.666 54.000 -0.025 0.000 0.828 166 D CB -0.340 40.472 40.800 0.020 0.000 0.967 166 D HN 0.528 nan 8.370 nan 0.000 0.464 167 F N 1.388 121.250 119.950 -0.147 0.000 2.065 167 F HA -0.186 4.349 4.527 0.014 0.000 0.298 167 F C 2.072 177.789 175.800 -0.139 0.000 1.112 167 F CA 2.050 59.973 58.000 -0.129 0.000 1.212 167 F CB -0.950 37.969 39.000 -0.135 0.000 0.975 167 F HN 0.022 nan 8.300 nan 0.000 0.476 168 A N 0.957 123.334 122.820 -0.738 0.000 1.917 168 A HA -0.279 4.063 4.320 0.037 0.000 0.219 168 A C 2.090 179.464 177.584 -0.350 0.000 1.182 168 A CA 2.145 53.755 52.037 -0.711 0.000 0.633 168 A CB -1.129 17.439 19.000 -0.720 0.000 0.819 168 A HN 0.603 nan 8.150 nan 0.000 0.448 169 N N -0.151 118.409 118.700 -0.234 0.000 2.120 169 N HA -0.139 4.623 4.740 0.037 0.000 0.188 169 N C 1.811 177.250 175.510 -0.118 0.000 1.024 169 N CA 1.675 54.647 53.050 -0.129 0.000 0.852 169 N CB -0.440 37.999 38.487 -0.080 0.000 1.003 169 N HN 0.639 nan 8.380 nan 0.000 0.424 170 R N 0.209 120.634 120.500 -0.125 0.000 2.119 170 R HA 0.061 4.424 4.340 0.037 0.000 0.222 170 R C 2.081 178.329 176.300 -0.087 0.000 1.088 170 R CA 0.338 56.396 56.100 -0.070 0.000 0.984 170 R CB -0.476 29.814 30.300 -0.016 0.000 0.884 170 R HN 0.097 nan 8.270 nan 0.000 0.447 171 L N 1.513 122.615 121.223 -0.201 0.000 1.989 171 L HA -0.142 4.221 4.340 0.037 0.000 0.211 171 L C 2.036 178.836 176.870 -0.117 0.000 1.071 171 L CA 1.740 56.480 54.840 -0.167 0.000 0.749 171 L CB -0.270 41.555 42.059 -0.390 0.000 0.890 171 L HN 0.110 nan 8.230 nan 0.000 0.431 172 I N -0.615 119.865 120.570 -0.151 0.000 2.226 172 I HA -0.305 3.888 4.170 0.037 0.000 0.245 172 I C 2.583 178.645 176.117 -0.092 0.000 1.100 172 I CA 1.522 62.743 61.300 -0.132 0.000 1.374 172 I CB -0.415 37.519 38.000 -0.111 0.000 1.057 172 I HN 0.326 nan 8.210 nan 0.000 0.413 173 K N 1.290 121.651 120.400 -0.065 0.000 2.063 173 K HA -0.223 4.120 4.320 0.037 0.000 0.208 173 K C 2.184 178.776 176.600 -0.015 0.000 1.048 173 K CA 1.676 57.941 56.287 -0.037 0.000 0.928 173 K CB -0.126 32.359 32.500 -0.025 0.000 0.713 173 K HN 0.310 nan 8.250 nan 0.000 0.442 174 A N 0.424 123.252 122.820 0.013 0.000 1.898 174 A HA -0.091 4.251 4.320 0.037 0.000 0.216 174 A C 2.221 179.849 177.584 0.073 0.000 1.181 174 A CA 1.505 53.592 52.037 0.083 0.000 0.620 174 A CB -0.546 18.547 19.000 0.155 0.000 0.819 174 A HN 0.175 nan 8.150 nan 0.000 0.442 175 V N 0.401 120.286 119.914 -0.049 0.000 2.343 175 V HA -0.211 3.931 4.120 0.037 0.000 0.247 175 V C 2.507 178.492 176.094 -0.183 0.000 1.051 175 V CA 2.087 64.226 62.300 -0.269 0.000 1.036 175 V CB -0.694 30.892 31.823 -0.395 0.000 0.654 175 V HN 0.520 nan 8.190 nan 0.000 0.451 176 E N 0.559 120.689 120.200 -0.116 0.000 2.153 176 E HA -0.132 4.240 4.350 0.037 0.000 0.194 176 E C 2.210 178.782 176.600 -0.047 0.000 0.988 176 E CA 1.370 57.719 56.400 -0.085 0.000 0.811 176 E CB -0.440 29.220 29.700 -0.067 0.000 0.746 176 E HN 0.632 nan 8.360 nan 0.000 0.466 177 G N 1.340 110.130 108.800 -0.016 0.000 2.920 177 G HA2 -0.068 3.914 3.960 0.037 0.000 0.208 177 G HA3 -0.068 3.914 3.960 0.037 0.000 0.208 177 G C 0.836 175.758 174.900 0.037 0.000 1.159 177 G CA 0.446 45.553 45.100 0.011 0.000 0.784 177 G HN 0.269 nan 8.290 nan 0.000 0.535 178 S N 0.348 116.072 115.700 0.041 0.000 2.655 178 S HA 0.221 4.713 4.470 0.037 0.000 0.265 178 S C 1.011 175.639 174.600 0.047 0.000 1.240 178 S CA 0.300 58.557 58.200 0.096 0.000 0.986 178 S CB 1.355 64.632 63.200 0.129 0.000 0.985 178 S HN 0.175 nan 8.310 nan 0.000 0.562 179 D N -0.279 120.168 120.400 0.078 0.000 2.328 179 D HA 0.086 4.749 4.640 0.037 0.000 0.226 179 D C 0.425 176.741 176.300 0.027 0.000 1.066 179 D CA -0.213 53.815 54.000 0.046 0.000 0.861 179 D CB -0.701 40.132 40.800 0.055 0.000 0.912 179 D HN 0.476 nan 8.370 nan 0.000 0.521 180 L N 0.819 122.042 121.223 -0.001 0.000 2.485 180 L HA 0.193 4.556 4.340 0.037 0.000 0.275 180 L C -1.814 175.024 176.870 -0.054 0.000 1.207 180 L CA -1.549 53.265 54.840 -0.044 0.000 0.855 180 L CB -0.048 41.917 42.059 -0.155 0.000 1.114 180 L HN -0.174 nan 8.230 nan 0.000 0.485 181 P HA 0.064 nan 4.420 nan 0.000 0.266 181 P C -2.074 175.187 177.300 -0.065 0.000 1.195 181 P CA -1.043 62.031 63.100 -0.044 0.000 0.768 181 P CB 0.183 31.863 31.700 -0.033 0.000 0.838 182 P HA -0.180 nan 4.420 nan 0.000 0.216 182 P C 1.094 178.348 177.300 -0.076 0.000 1.154 182 P CA 1.734 64.793 63.100 -0.068 0.000 0.865 182 P CB -0.144 31.526 31.700 -0.050 0.000 0.789 183 S N -1.183 114.479 115.700 -0.063 0.000 2.515 183 S HA 0.037 4.529 4.470 0.037 0.000 0.231 183 S C 1.845 176.397 174.600 -0.080 0.000 0.987 183 S CA 0.861 59.023 58.200 -0.064 0.000 0.936 183 S CB -0.630 62.541 63.200 -0.047 0.000 0.766 183 S HN 0.155 nan 8.310 nan 0.000 0.528 184 A N 1.670 124.434 122.820 -0.094 0.000 2.123 184 A HA 0.086 4.428 4.320 0.037 0.000 0.214 184 A C 2.052 179.529 177.584 -0.179 0.000 1.152 184 A CA 0.303 52.269 52.037 -0.119 0.000 0.728 184 A CB -0.163 18.770 19.000 -0.112 0.000 0.814 184 A HN 0.361 nan 8.150 nan 0.000 0.464 185 R N -0.117 120.271 120.500 -0.187 0.000 2.070 185 R HA -0.103 4.259 4.340 0.037 0.000 0.233 185 R C 2.525 178.679 176.300 -0.243 0.000 1.137 185 R CA 1.379 57.331 56.100 -0.246 0.000 0.945 185 R CB -0.516 29.660 30.300 -0.207 0.000 0.845 185 R HN 0.462 nan 8.270 nan 0.000 0.430 186 A N 1.826 124.536 122.820 -0.182 0.000 1.883 186 A HA -0.092 4.250 4.320 0.037 0.000 0.217 186 A C -0.447 177.025 177.584 -0.186 0.000 1.186 186 A CA 1.226 53.155 52.037 -0.179 0.000 0.624 186 A CB -1.433 17.494 19.000 -0.123 0.000 0.822 186 A HN 0.220 nan 8.150 nan 0.000 0.444 187 P HA -0.072 nan 4.420 nan 0.000 0.218 187 P C 1.650 178.864 177.300 -0.143 0.000 1.149 187 P CA 1.161 64.188 63.100 -0.121 0.000 0.817 187 P CB -0.247 31.402 31.700 -0.085 0.000 0.785 188 V N 0.178 119.972 119.914 -0.200 0.000 2.295 188 V HA -0.226 3.916 4.120 0.037 0.000 0.246 188 V C 2.587 178.531 176.094 -0.250 0.000 1.049 188 V CA 1.599 63.752 62.300 -0.244 0.000 1.024 188 V CB -1.059 30.491 31.823 -0.455 0.000 0.648 188 V HN -0.005 nan 8.190 nan 0.000 0.447 189 I N -0.515 119.849 120.570 -0.343 0.000 2.163 189 I HA -0.247 3.945 4.170 0.037 0.000 0.243 189 I C 2.337 178.101 176.117 -0.588 0.000 1.085 189 I CA 1.407 62.416 61.300 -0.485 0.000 1.347 189 I CB -0.360 37.301 38.000 -0.565 0.000 1.044 189 I HN 0.212 nan 8.210 nan 0.000 0.408 190 I N 0.655 120.978 120.570 -0.412 0.000 2.163 190 I HA -0.299 3.894 4.170 0.037 0.000 0.243 190 I C 2.139 178.248 176.117 -0.014 0.000 1.085 190 I CA 1.812 62.981 61.300 -0.219 0.000 1.347 190 I CB -1.284 36.655 38.000 -0.102 0.000 1.044 190 I HN 0.256 nan 8.210 nan 0.000 0.408 191 D N 0.370 120.760 120.400 -0.016 0.000 2.117 191 D HA -0.148 4.515 4.640 0.037 0.000 0.197 191 D C 2.338 178.730 176.300 0.153 0.000 0.987 191 D CA 1.112 55.154 54.000 0.069 0.000 0.829 191 D CB -0.259 40.574 40.800 0.055 0.000 0.961 191 D HN 0.305 nan 8.370 nan 0.000 0.460 192 C N 0.330 119.724 119.300 0.157 0.000 2.435 192 C HA -0.069 4.413 4.460 0.037 0.000 0.279 192 C C 2.446 177.757 174.990 0.535 0.000 1.321 192 C CA -0.222 58.979 59.018 0.305 0.000 1.752 192 C CB -1.091 26.825 27.740 0.293 0.000 1.959 192 C HN 0.227 nan 8.230 nan 0.000 0.500 193 F N 1.819 121.969 119.950 0.334 0.000 2.095 193 F HA -0.129 4.430 4.527 0.054 0.000 0.298 193 F C 2.525 178.523 175.800 0.329 0.000 1.104 193 F CA 1.426 59.724 58.000 0.496 0.000 1.232 193 F CB -1.175 38.101 39.000 0.460 0.000 0.987 193 F HN 0.276 nan 8.300 nan 0.000 0.475 194 R N -0.314 120.424 120.500 0.398 0.000 2.092 194 R HA -0.132 4.230 4.340 0.037 0.000 0.231 194 R C 2.025 178.423 176.300 0.164 0.000 1.119 194 R CA 1.362 57.591 56.100 0.215 0.000 0.970 194 R CB -0.358 30.031 30.300 0.148 0.000 0.864 194 R HN 0.404 nan 8.270 nan 0.000 0.440 195 Q N -0.501 119.411 119.800 0.187 0.000 2.373 195 Q HA 0.067 4.429 4.340 0.037 0.000 0.210 195 Q C 1.096 177.166 176.000 0.117 0.000 0.913 195 Q CA 0.547 56.430 55.803 0.133 0.000 0.911 195 Q CB 0.688 29.506 28.738 0.134 0.000 1.040 195 Q HN 0.021 nan 8.270 nan 0.000 0.521 196 K N -0.196 120.305 120.400 0.168 0.000 2.402 196 K HA 0.280 4.623 4.320 0.037 0.000 0.204 196 K C 0.314 176.809 176.600 -0.175 0.000 1.056 196 K CA 0.044 56.392 56.287 0.102 0.000 1.069 196 K CB 1.225 33.896 32.500 0.285 0.000 0.888 196 K HN -0.088 nan 8.250 nan 0.000 0.546 197 S N 1.993 117.585 115.700 -0.179 0.000 2.589 197 S HA 0.109 4.601 4.470 0.037 0.000 0.265 197 S C 0.519 175.004 174.600 -0.191 0.000 1.342 197 S CA -0.330 57.675 58.200 -0.325 0.000 1.005 197 S CB 0.749 63.927 63.200 -0.036 0.000 0.909 197 S HN 0.106 nan 8.310 nan 0.000 0.555 198 Q N 1.143 120.840 119.800 -0.173 0.000 2.432 198 Q HA 0.072 4.435 4.340 0.037 0.000 0.264 198 Q C -1.563 174.398 176.000 -0.064 0.000 1.035 198 Q CA -1.322 54.424 55.803 -0.096 0.000 0.908 198 Q CB -0.205 28.489 28.738 -0.073 0.000 1.280 198 Q HN 0.342 nan 8.270 nan 0.000 0.455 199 P HA -0.196 nan 4.420 nan 0.000 0.216 199 P C 0.663 177.943 177.300 -0.034 0.000 1.150 199 P CA 1.589 64.670 63.100 -0.031 0.000 0.837 199 P CB 0.159 31.846 31.700 -0.022 0.000 0.786 200 D N -0.686 119.692 120.400 -0.037 0.000 2.144 200 D HA -0.151 4.511 4.640 0.037 0.000 0.199 200 D C 1.791 178.057 176.300 -0.056 0.000 0.984 200 D CA 1.219 55.196 54.000 -0.038 0.000 0.834 200 D CB -1.140 39.640 40.800 -0.033 0.000 0.955 200 D HN 0.108 nan 8.370 nan 0.000 0.465 201 I N 0.768 121.292 120.570 -0.076 0.000 2.286 201 I HA -0.159 4.033 4.170 0.037 0.000 0.245 201 I C 2.505 178.542 176.117 -0.133 0.000 1.104 201 I CA 0.786 62.003 61.300 -0.138 0.000 1.397 201 I CB -1.082 36.824 38.000 -0.157 0.000 1.072 201 I HN 0.102 nan 8.210 nan 0.000 0.417 202 Q N 0.476 120.231 119.800 -0.075 0.000 2.112 202 Q HA -0.270 4.092 4.340 0.037 0.000 0.206 202 Q C 2.222 178.204 176.000 -0.031 0.000 0.987 202 Q CA 1.735 57.516 55.803 -0.037 0.000 0.858 202 Q CB -0.207 28.525 28.738 -0.010 0.000 0.905 202 Q HN 0.602 nan 8.270 nan 0.000 0.420 203 Q N -0.033 119.749 119.800 -0.030 0.000 2.119 203 Q HA -0.148 4.214 4.340 0.037 0.000 0.201 203 Q C 2.114 178.109 176.000 -0.008 0.000 0.972 203 Q CA 0.813 56.606 55.803 -0.016 0.000 0.847 203 Q CB -0.077 28.653 28.738 -0.014 0.000 0.903 203 Q HN 0.249 nan 8.270 nan 0.000 0.433 204 L N 0.690 121.900 121.223 -0.021 0.000 2.056 204 L HA -0.131 4.231 4.340 0.037 0.000 0.207 204 L C 1.930 178.844 176.870 0.074 0.000 1.078 204 L CA 1.513 56.366 54.840 0.023 0.000 0.749 204 L CB -0.300 41.742 42.059 -0.028 0.000 0.901 204 L HN 0.187 nan 8.230 nan 0.000 0.433 205 I N 0.167 120.721 120.570 -0.026 0.000 2.264 205 I HA -0.310 3.882 4.170 0.037 0.000 0.248 205 I C 2.504 178.578 176.117 -0.072 0.000 1.111 205 I CA 1.635 62.899 61.300 -0.060 0.000 1.382 205 I CB -0.432 37.516 38.000 -0.086 0.000 1.060 205 I HN 0.394 nan 8.210 nan 0.000 0.418 206 R N 0.841 121.322 120.500 -0.032 0.000 2.316 206 R HA -0.066 4.297 4.340 0.037 0.000 0.202 206 R C 1.775 178.052 176.300 -0.038 0.000 1.029 206 R CA 1.447 57.526 56.100 -0.034 0.000 1.018 206 R CB -0.961 29.331 30.300 -0.012 0.000 0.888 206 R HN 0.405 nan 8.270 nan 0.000 0.471 207 T N -2.206 112.341 114.554 -0.010 0.000 3.085 207 T HA 0.240 4.612 4.350 0.037 0.000 0.263 207 T C 1.037 175.697 174.700 -0.067 0.000 1.127 207 T CA 0.181 62.293 62.100 0.021 0.000 1.103 207 T CB 0.043 68.980 68.868 0.116 0.000 0.921 207 T HN 0.355 nan 8.240 nan 0.000 0.510 208 A N 3.611 126.226 122.820 -0.342 0.000 2.483 208 A HA 0.503 4.845 4.320 0.037 0.000 0.238 208 A C -1.596 175.802 177.584 -0.309 0.000 1.070 208 A CA -1.231 50.357 52.037 -0.749 0.000 0.770 208 A CB -0.236 18.143 19.000 -1.035 0.000 1.008 208 A HN 0.436 nan 8.150 nan 0.000 0.497 209 P HA 0.110 nan 4.420 nan 0.000 0.274 209 P C 0.797 178.040 177.300 -0.094 0.000 1.237 209 P CA 0.180 63.223 63.100 -0.095 0.000 0.793 209 P CB 0.832 32.511 31.700 -0.035 0.000 0.977 210 S N -0.231 115.436 115.700 -0.055 0.000 2.442 210 S HA -0.146 4.346 4.470 0.037 0.000 0.236 210 S C 1.547 176.126 174.600 -0.035 0.000 1.007 210 S CA 1.609 59.783 58.200 -0.043 0.000 0.965 210 S CB -1.785 61.399 63.200 -0.026 0.000 0.773 210 S HN 0.671 nan 8.310 nan 0.000 0.504 211 T N 0.315 114.851 114.554 -0.029 0.000 3.035 211 T HA 0.226 4.599 4.350 0.037 0.000 0.268 211 T C 0.667 175.357 174.700 -0.017 0.000 1.109 211 T CA 0.142 62.232 62.100 -0.016 0.000 1.119 211 T CB -0.642 68.222 68.868 -0.006 0.000 0.900 211 T HN 0.384 nan 8.240 nan 0.000 0.503 212 L N 3.135 124.336 121.223 -0.037 0.000 2.295 212 L HA 0.365 4.727 4.340 0.037 0.000 0.288 212 L C 1.430 178.286 176.870 -0.023 0.000 1.079 212 L CA -0.284 54.538 54.840 -0.029 0.000 0.830 212 L CB 0.863 42.880 42.059 -0.070 0.000 1.200 212 L HN 0.358 nan 8.230 nan 0.000 0.438 213 T N -3.083 111.470 114.554 -0.001 0.000 2.958 213 T HA 0.057 4.429 4.350 0.037 0.000 0.256 213 T C 0.788 175.492 174.700 0.008 0.000 0.983 213 T CA 0.153 62.252 62.100 -0.002 0.000 0.924 213 T CB 0.324 69.186 68.868 -0.009 0.000 1.136 213 T HN 0.519 nan 8.240 nan 0.000 0.506 214 T N 0.014 114.583 114.554 0.024 0.000 2.934 214 T HA 0.522 4.895 4.350 0.037 0.000 0.283 214 T C -2.040 172.705 174.700 0.074 0.000 1.005 214 T CA -1.738 60.376 62.100 0.023 0.000 1.041 214 T CB 1.575 70.457 68.868 0.024 0.000 1.042 214 T HN -0.246 nan 8.240 nan 0.000 0.505 215 P HA -0.012 nan 4.420 nan 0.000 0.216 215 P C 1.824 179.301 177.300 0.296 0.000 1.153 215 P CA 1.424 64.621 63.100 0.163 0.000 0.858 215 P CB -0.413 31.255 31.700 -0.052 0.000 0.789 216 G N -0.178 108.717 108.800 0.159 0.000 2.422 216 G HA2 -0.251 3.731 3.960 0.037 0.000 0.218 216 G HA3 -0.251 3.731 3.960 0.037 0.000 0.218 216 G C 1.446 176.441 174.900 0.158 0.000 1.146 216 G CA 0.645 45.833 45.100 0.148 0.000 0.769 216 G HN 0.288 nan 8.290 nan 0.000 0.547 217 E N -0.123 120.160 120.200 0.138 0.000 2.077 217 E HA -0.077 4.296 4.350 0.037 0.000 0.193 217 E C 2.468 179.178 176.600 0.183 0.000 0.989 217 E CA 0.561 57.041 56.400 0.132 0.000 0.800 217 E CB -0.037 29.715 29.700 0.087 0.000 0.746 217 E HN 0.312 nan 8.360 nan 0.000 0.452 218 I N 0.832 121.539 120.570 0.228 0.000 2.353 218 I HA -0.201 3.991 4.170 0.037 0.000 0.248 218 I C 2.298 178.594 176.117 0.299 0.000 1.119 218 I CA 1.135 62.590 61.300 0.258 0.000 1.417 218 I CB -0.791 37.424 38.000 0.358 0.000 1.078 218 I HN 0.157 nan 8.210 nan 0.000 0.421 219 I N 0.920 121.708 120.570 0.363 0.000 2.163 219 I HA -0.325 3.868 4.170 0.037 0.000 0.243 219 I C 2.518 178.773 176.117 0.229 0.000 1.085 219 I CA 1.529 63.037 61.300 0.346 0.000 1.347 219 I CB -0.355 37.787 38.000 0.237 0.000 1.044 219 I HN 0.170 nan 8.210 nan 0.000 0.408 220 K N -0.282 120.227 120.400 0.182 0.000 2.097 220 K HA -0.237 4.105 4.320 0.037 0.000 0.206 220 K C 2.203 178.875 176.600 0.120 0.000 1.049 220 K CA 1.651 58.015 56.287 0.128 0.000 0.933 220 K CB -0.393 32.173 32.500 0.109 0.000 0.717 220 K HN 0.254 nan 8.250 nan 0.000 0.442 221 Y N 1.577 121.897 120.300 0.034 0.000 2.128 221 Y HA -0.307 4.264 4.550 0.035 0.000 0.284 221 Y C 2.029 177.907 175.900 -0.038 0.000 1.154 221 Y CA 1.393 59.491 58.100 -0.003 0.000 1.149 221 Y CB -0.280 38.175 38.460 -0.009 0.000 0.976 221 Y HN -0.235 nan 8.280 nan 0.000 0.505 222 V N -0.110 119.832 119.914 0.048 0.000 2.261 222 V HA -0.290 3.853 4.120 0.037 0.000 0.246 222 V C 2.313 178.364 176.094 -0.071 0.000 1.047 222 V CA 1.860 64.098 62.300 -0.102 0.000 1.015 222 V CB -0.977 30.663 31.823 -0.304 0.000 0.642 222 V HN 0.451 nan 8.190 nan 0.000 0.446 223 L N 0.430 121.669 121.223 0.026 0.000 2.083 223 L HA -0.157 4.206 4.340 0.037 0.000 0.209 223 L C 1.911 178.765 176.870 -0.025 0.000 1.083 223 L CA 1.967 56.824 54.840 0.028 0.000 0.752 223 L CB -0.842 41.259 42.059 0.069 0.000 0.899 223 L HN 0.326 nan 8.230 nan 0.000 0.433 224 D N -0.707 119.661 120.400 -0.054 0.000 2.348 224 D HA -0.080 4.582 4.640 0.037 0.000 0.216 224 D C 1.795 178.022 176.300 -0.122 0.000 0.970 224 D CA 0.733 54.687 54.000 -0.076 0.000 0.889 224 D CB 0.012 40.766 40.800 -0.076 0.000 0.912 224 D HN 0.365 nan 8.370 nan 0.000 0.524 225 R N -0.032 120.367 120.500 -0.168 0.000 2.393 225 R HA 0.124 4.487 4.340 0.037 0.000 0.244 225 R C 0.534 176.767 176.300 -0.111 0.000 0.920 225 R CA -0.181 55.812 56.100 -0.179 0.000 1.076 225 R CB 0.546 30.665 30.300 -0.302 0.000 1.119 225 R HN 0.060 nan 8.270 nan 0.000 0.524 226 Q N 0.000 119.755 119.800 -0.075 0.000 0.000 226 Q HA 0.000 4.362 4.340 0.037 0.000 0.000 226 Q CA 0.000 55.776 55.803 -0.045 0.000 0.000 226 Q CB 0.000 28.725 28.738 -0.022 0.000 0.000 226 Q HN 0.000 nan 8.270 nan 0.000 0.000