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 3g0v_1_A DATA FIRST_RESID 151 DATA SEQUENCE GPWADIMQGP SESFVDFANR LIKAVEGSAL PPSARAPVII DCFRQKSQPD DATA SEQUENCE IQQLIRTAPS TLTTPGEIIK YVLDRQ 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 151 G HA2 0.000 nan 3.960 nan 0.000 0.000 151 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 151 G C 0.000 174.432 174.900 -0.780 0.000 0.000 151 G CA 0.000 44.730 45.100 -0.618 0.000 0.000 152 P HA -0.117 nan 4.420 nan 0.000 0.215 152 P C 1.877 179.078 177.300 -0.166 0.000 1.153 152 P CA 1.820 64.804 63.100 -0.194 0.000 0.853 152 P CB -0.090 31.606 31.700 -0.006 0.000 0.788 153 W N 0.622 121.921 121.300 -0.001 0.000 2.392 153 W HA 0.073 4.734 4.660 0.002 0.000 0.279 153 W C 1.763 178.294 176.519 0.021 0.000 1.225 153 W CA 0.695 58.039 57.345 -0.002 0.000 1.233 153 W CB -1.933 27.513 29.460 -0.024 0.000 1.122 153 W HN -0.082 nan 8.180 nan 0.000 0.561 154 A N 1.186 123.628 122.820 -0.631 0.000 2.125 154 A HA -0.163 4.159 4.320 0.004 0.000 0.219 154 A C 1.614 179.111 177.584 -0.144 0.000 1.156 154 A CA 1.810 53.550 52.037 -0.494 0.000 0.671 154 A CB -0.642 17.814 19.000 -0.907 0.000 0.794 154 A HN 0.170 nan 8.150 nan 0.000 0.459 155 D N -0.720 119.618 120.400 -0.103 0.000 2.367 155 D HA 0.175 4.817 4.640 0.004 0.000 0.207 155 D C 0.368 176.704 176.300 0.060 0.000 1.034 155 D CA -0.025 53.961 54.000 -0.024 0.000 0.861 155 D CB 0.088 40.858 40.800 -0.049 0.000 0.943 155 D HN 0.410 nan 8.370 nan 0.000 0.515 156 I N 2.159 122.799 120.570 0.117 0.000 2.668 156 I HA -0.022 4.150 4.170 0.004 0.000 0.285 156 I C 0.270 176.573 176.117 0.311 0.000 1.168 156 I CA 0.241 61.663 61.300 0.203 0.000 1.424 156 I CB 0.146 38.273 38.000 0.212 0.000 1.377 156 I HN -0.121 nan 8.210 nan 0.000 0.560 157 M N 5.300 125.054 119.600 0.257 0.000 2.446 157 M HA 0.409 4.891 4.480 0.004 0.000 0.294 157 M C -0.676 175.628 176.300 0.006 0.000 1.158 157 M CA -0.670 54.712 55.300 0.136 0.000 0.899 157 M CB 1.597 34.222 32.600 0.042 0.000 1.687 157 M HN 0.406 nan 8.290 nan 0.000 0.455 158 Q N 1.573 121.091 119.800 -0.470 0.000 2.289 158 Q HA 0.448 4.790 4.340 0.004 0.000 0.273 158 Q C 0.030 175.929 176.000 -0.167 0.000 1.029 158 Q CA 0.228 55.756 55.803 -0.458 0.000 0.896 158 Q CB 0.787 29.019 28.738 -0.843 0.000 1.182 158 Q HN 1.046 nan 8.270 nan 0.000 0.385 159 G N 4.229 112.996 108.800 -0.054 0.000 2.527 159 G HA2 0.156 4.119 3.960 0.004 0.000 0.248 159 G HA3 0.156 4.119 3.960 0.004 0.000 0.248 159 G C -1.690 173.191 174.900 -0.032 0.000 1.231 159 G CA -1.034 44.051 45.100 -0.024 0.000 0.838 159 G HN 0.645 nan 8.290 nan 0.000 0.570 160 P HA -0.020 nan 4.420 nan 0.000 0.226 160 P C 1.158 178.454 177.300 -0.007 0.000 1.153 160 P CA 0.818 63.907 63.100 -0.018 0.000 0.777 160 P CB 0.547 32.239 31.700 -0.014 0.000 0.794 161 S N -1.023 114.677 115.700 -0.000 0.000 2.554 161 S HA 0.083 4.556 4.470 0.004 0.000 0.226 161 S C 0.588 175.197 174.600 0.015 0.000 0.980 161 S CA -0.338 57.866 58.200 0.007 0.000 0.939 161 S CB 0.075 63.279 63.200 0.007 0.000 0.832 161 S HN 0.245 nan 8.310 nan 0.000 0.486 162 E N 2.370 122.581 120.200 0.018 0.000 2.191 162 E HA 0.367 4.720 4.350 0.004 0.000 0.278 162 E C -0.083 176.546 176.600 0.050 0.000 0.972 162 E CA -0.489 55.933 56.400 0.036 0.000 0.804 162 E CB 0.973 30.702 29.700 0.047 0.000 1.110 162 E HN 0.270 nan 8.360 nan 0.000 0.394 163 S N 3.526 119.263 115.700 0.061 0.000 2.585 163 S HA 0.001 4.473 4.470 0.004 0.000 0.273 163 S C 0.828 175.509 174.600 0.134 0.000 1.339 163 S CA -0.622 57.631 58.200 0.087 0.000 1.028 163 S CB 0.635 63.876 63.200 0.069 0.000 0.906 163 S HN 0.667 nan 8.310 nan 0.000 0.528 164 F N 2.380 122.351 119.950 0.034 0.000 2.126 164 F HA -0.067 4.461 4.527 0.002 0.000 0.299 164 F C 2.158 178.014 175.800 0.094 0.000 1.096 164 F CA 1.792 59.834 58.000 0.070 0.000 1.255 164 F CB -0.625 38.373 39.000 -0.004 0.000 0.997 164 F HN 0.470 nan 8.300 nan 0.000 0.479 165 V N 0.195 120.086 119.914 -0.038 0.000 2.548 165 V HA -0.222 3.900 4.120 0.004 0.000 0.249 165 V C 1.842 177.855 176.094 -0.135 0.000 1.055 165 V CA 2.393 64.609 62.300 -0.139 0.000 1.065 165 V CB -0.535 31.291 31.823 0.006 0.000 0.681 165 V HN 0.279 nan 8.190 nan 0.000 0.462 166 D N -0.356 120.016 120.400 -0.046 0.000 2.117 166 D HA -0.168 4.474 4.640 0.004 0.000 0.198 166 D C 1.808 178.099 176.300 -0.015 0.000 0.982 166 D CA 1.630 55.620 54.000 -0.017 0.000 0.828 166 D CB -0.319 40.497 40.800 0.026 0.000 0.967 166 D HN 0.588 nan 8.370 nan 0.000 0.464 167 F N 1.639 121.489 119.950 -0.167 0.000 2.102 167 F HA -0.095 4.432 4.527 0.001 0.000 0.298 167 F C 2.108 177.795 175.800 -0.188 0.000 1.105 167 F CA 1.623 59.530 58.000 -0.155 0.000 1.239 167 F CB -0.397 38.513 39.000 -0.150 0.000 0.991 167 F HN -0.063 nan 8.300 nan 0.000 0.474 168 A N 0.968 123.356 122.820 -0.720 0.000 1.908 168 A HA -0.236 4.086 4.320 0.004 0.000 0.218 168 A C 2.054 179.458 177.584 -0.300 0.000 1.181 168 A CA 2.047 53.684 52.037 -0.668 0.000 0.627 168 A CB -1.045 17.487 19.000 -0.779 0.000 0.818 168 A HN 0.557 nan 8.150 nan 0.000 0.445 169 N N -0.300 118.270 118.700 -0.217 0.000 2.142 169 N HA -0.107 4.635 4.740 0.004 0.000 0.186 169 N C 1.852 177.301 175.510 -0.102 0.000 1.023 169 N CA 1.302 54.284 53.050 -0.114 0.000 0.852 169 N CB -0.464 37.979 38.487 -0.072 0.000 0.998 169 N HN 0.509 nan 8.380 nan 0.000 0.424 170 R N 0.396 120.830 120.500 -0.111 0.000 2.080 170 R HA -0.097 4.245 4.340 0.004 0.000 0.236 170 R C 2.148 178.396 176.300 -0.088 0.000 1.137 170 R CA 0.906 56.965 56.100 -0.069 0.000 0.943 170 R CB -0.723 29.562 30.300 -0.025 0.000 0.846 170 R HN 0.160 nan 8.270 nan 0.000 0.431 171 L N 1.277 122.378 121.223 -0.204 0.000 2.012 171 L HA -0.175 4.168 4.340 0.004 0.000 0.210 171 L C 2.096 178.900 176.870 -0.111 0.000 1.073 171 L CA 1.731 56.462 54.840 -0.182 0.000 0.748 171 L CB -0.331 41.477 42.059 -0.419 0.000 0.891 171 L HN 0.141 nan 8.230 nan 0.000 0.431 172 I N -0.573 119.921 120.570 -0.128 0.000 2.226 172 I HA -0.305 3.868 4.170 0.004 0.000 0.245 172 I C 2.591 178.664 176.117 -0.073 0.000 1.100 172 I CA 1.537 62.772 61.300 -0.108 0.000 1.374 172 I CB -0.410 37.543 38.000 -0.079 0.000 1.057 172 I HN 0.355 nan 8.210 nan 0.000 0.413 173 K N 1.429 121.799 120.400 -0.051 0.000 2.032 173 K HA -0.227 4.095 4.320 0.004 0.000 0.209 173 K C 2.194 178.792 176.600 -0.003 0.000 1.048 173 K CA 1.702 57.974 56.287 -0.026 0.000 0.927 173 K CB -0.138 32.351 32.500 -0.018 0.000 0.712 173 K HN 0.291 nan 8.250 nan 0.000 0.441 174 A N 0.635 123.467 122.820 0.020 0.000 1.902 174 A HA -0.105 4.217 4.320 0.004 0.000 0.217 174 A C 2.250 179.895 177.584 0.101 0.000 1.181 174 A CA 1.663 53.751 52.037 0.085 0.000 0.623 174 A CB -0.610 18.474 19.000 0.140 0.000 0.818 174 A HN 0.192 nan 8.150 nan 0.000 0.443 175 V N 0.299 120.215 119.914 0.003 0.000 2.307 175 V HA -0.203 3.919 4.120 0.004 0.000 0.245 175 V C 2.548 178.573 176.094 -0.115 0.000 1.045 175 V CA 2.070 64.273 62.300 -0.162 0.000 1.024 175 V CB -0.711 30.922 31.823 -0.316 0.000 0.651 175 V HN 0.519 nan 8.190 nan 0.000 0.449 176 E N 0.675 120.827 120.200 -0.080 0.000 2.110 176 E HA -0.153 4.199 4.350 0.004 0.000 0.193 176 E C 2.237 178.821 176.600 -0.027 0.000 0.988 176 E CA 1.488 57.851 56.400 -0.061 0.000 0.804 176 E CB -0.559 29.111 29.700 -0.050 0.000 0.745 176 E HN 0.623 nan 8.360 nan 0.000 0.458 177 G N 1.279 110.079 108.800 -0.000 0.000 2.920 177 G HA2 -0.077 3.885 3.960 0.004 0.000 0.208 177 G HA3 -0.077 3.885 3.960 0.004 0.000 0.208 177 G C 0.861 175.789 174.900 0.046 0.000 1.159 177 G CA 0.554 45.667 45.100 0.021 0.000 0.784 177 G HN 0.292 nan 8.290 nan 0.000 0.535 178 S N -0.847 114.892 115.700 0.064 0.000 2.713 178 S HA 0.619 5.091 4.470 0.004 0.000 0.277 178 S C 1.347 175.991 174.600 0.074 0.000 1.168 178 S CA 0.131 58.405 58.200 0.123 0.000 0.994 178 S CB 1.691 65.048 63.200 0.261 0.000 1.054 178 S HN 0.351 nan 8.310 nan 0.000 0.555 179 A N -0.178 122.702 122.820 0.101 0.000 2.238 179 A HA 0.354 4.677 4.320 0.004 0.000 0.208 179 A C 0.755 178.368 177.584 0.049 0.000 1.177 179 A CA -0.296 51.779 52.037 0.064 0.000 0.804 179 A CB -0.916 18.124 19.000 0.067 0.000 0.823 179 A HN 0.726 nan 8.150 nan 0.000 0.482 180 L N 1.834 123.080 121.223 0.038 0.000 2.514 180 L HA 0.123 4.465 4.340 0.004 0.000 0.280 180 L C -1.699 175.144 176.870 -0.044 0.000 1.223 180 L CA -1.283 53.542 54.840 -0.025 0.000 0.864 180 L CB 0.253 42.219 42.059 -0.153 0.000 1.118 180 L HN 0.209 nan 8.230 nan 0.000 0.494 181 P HA 0.149 nan 4.420 nan 0.000 0.274 181 P C -2.314 174.948 177.300 -0.063 0.000 1.231 181 P CA -1.556 61.520 63.100 -0.041 0.000 0.790 181 P CB 0.293 31.974 31.700 -0.030 0.000 0.951 182 P HA -0.143 nan 4.420 nan 0.000 0.216 182 P C 1.555 178.810 177.300 -0.076 0.000 1.153 182 P CA 1.768 64.829 63.100 -0.064 0.000 0.858 182 P CB -0.226 31.446 31.700 -0.047 0.000 0.789 183 S N -1.165 114.496 115.700 -0.065 0.000 2.481 183 S HA 0.005 4.477 4.470 0.004 0.000 0.231 183 S C 1.840 176.389 174.600 -0.086 0.000 0.996 183 S CA 0.957 59.117 58.200 -0.066 0.000 0.942 183 S CB -0.628 62.542 63.200 -0.049 0.000 0.768 183 S HN 0.154 nan 8.310 nan 0.000 0.520 184 A N 1.398 124.156 122.820 -0.103 0.000 2.178 184 A HA 0.128 4.450 4.320 0.004 0.000 0.211 184 A C 2.016 179.477 177.584 -0.205 0.000 1.157 184 A CA 0.181 52.137 52.037 -0.135 0.000 0.780 184 A CB -0.126 18.799 19.000 -0.125 0.000 0.828 184 A HN 0.348 nan 8.150 nan 0.000 0.476 185 R N -0.128 120.252 120.500 -0.201 0.000 2.062 185 R HA -0.072 4.270 4.340 0.004 0.000 0.231 185 R C 2.516 178.662 176.300 -0.258 0.000 1.136 185 R CA 1.315 57.261 56.100 -0.257 0.000 0.948 185 R CB -0.462 29.718 30.300 -0.202 0.000 0.845 185 R HN 0.458 nan 8.270 nan 0.000 0.430 186 A N 1.972 124.676 122.820 -0.193 0.000 1.877 186 A HA -0.087 4.235 4.320 0.004 0.000 0.216 186 A C -0.447 177.016 177.584 -0.202 0.000 1.186 186 A CA 1.217 53.142 52.037 -0.186 0.000 0.620 186 A CB -1.412 17.514 19.000 -0.123 0.000 0.822 186 A HN 0.218 nan 8.150 nan 0.000 0.443 187 P HA -0.060 nan 4.420 nan 0.000 0.219 187 P C 1.624 178.816 177.300 -0.181 0.000 1.150 187 P CA 1.150 64.163 63.100 -0.145 0.000 0.814 187 P CB -0.212 31.425 31.700 -0.104 0.000 0.787 188 V N 0.418 120.180 119.914 -0.254 0.000 2.295 188 V HA -0.222 3.900 4.120 0.004 0.000 0.246 188 V C 2.668 178.565 176.094 -0.328 0.000 1.049 188 V CA 1.555 63.656 62.300 -0.333 0.000 1.024 188 V CB -1.035 30.415 31.823 -0.622 0.000 0.648 188 V HN -0.016 nan 8.190 nan 0.000 0.447 189 I N -0.276 120.055 120.570 -0.399 0.000 2.127 189 I HA -0.291 3.881 4.170 0.004 0.000 0.241 189 I C 2.270 177.967 176.117 -0.701 0.000 1.075 189 I CA 1.995 62.965 61.300 -0.551 0.000 1.334 189 I CB -0.368 37.284 38.000 -0.581 0.000 1.040 189 I HN 0.229 nan 8.210 nan 0.000 0.405 190 I N 0.553 120.828 120.570 -0.491 0.000 2.226 190 I HA -0.317 3.855 4.170 0.004 0.000 0.245 190 I C 2.227 178.304 176.117 -0.066 0.000 1.100 190 I CA 1.710 62.833 61.300 -0.296 0.000 1.374 190 I CB -0.478 37.446 38.000 -0.126 0.000 1.057 190 I HN 0.276 nan 8.210 nan 0.000 0.413 191 D N 0.439 120.803 120.400 -0.060 0.000 2.104 191 D HA -0.196 4.446 4.640 0.004 0.000 0.194 191 D C 2.228 178.603 176.300 0.125 0.000 0.994 191 D CA 1.520 55.542 54.000 0.036 0.000 0.830 191 D CB -0.019 40.794 40.800 0.022 0.000 0.959 191 D HN 0.353 nan 8.370 nan 0.000 0.452 192 C N 0.002 119.373 119.300 0.118 0.000 2.429 192 C HA -0.109 4.353 4.460 0.004 0.000 0.277 192 C C 2.480 177.788 174.990 0.531 0.000 1.262 192 C CA 0.087 59.272 59.018 0.279 0.000 1.733 192 C CB -1.412 26.461 27.740 0.223 0.000 2.010 192 C HN 0.349 nan 8.230 nan 0.000 0.483 193 F N 1.539 121.673 119.950 0.306 0.000 2.126 193 F HA -0.125 4.405 4.527 0.006 0.000 0.299 193 F C 2.569 178.563 175.800 0.323 0.000 1.096 193 F CA 1.398 59.673 58.000 0.458 0.000 1.255 193 F CB -1.192 38.043 39.000 0.391 0.000 0.997 193 F HN 0.294 nan 8.300 nan 0.000 0.479 194 R N -0.502 120.234 120.500 0.393 0.000 2.090 194 R HA -0.100 4.242 4.340 0.004 0.000 0.228 194 R C 1.965 178.370 176.300 0.176 0.000 1.110 194 R CA 1.027 57.260 56.100 0.223 0.000 0.973 194 R CB -0.193 30.193 30.300 0.144 0.000 0.869 194 R HN 0.292 nan 8.270 nan 0.000 0.440 195 Q N -0.356 119.561 119.800 0.194 0.000 2.391 195 Q HA 0.086 4.428 4.340 0.004 0.000 0.211 195 Q C 1.067 177.150 176.000 0.137 0.000 0.908 195 Q CA 0.695 56.584 55.803 0.143 0.000 0.920 195 Q CB 0.748 29.567 28.738 0.136 0.000 1.056 195 Q HN 0.074 nan 8.270 nan 0.000 0.523 196 K N 0.637 121.157 120.400 0.200 0.000 2.402 196 K HA 0.177 4.500 4.320 0.004 0.000 0.204 196 K C 0.801 177.329 176.600 -0.120 0.000 1.056 196 K CA 0.050 56.423 56.287 0.142 0.000 1.069 196 K CB 1.006 33.701 32.500 0.326 0.000 0.888 196 K HN 0.129 nan 8.250 nan 0.000 0.546 197 S N 0.830 116.470 115.700 -0.100 0.000 2.624 197 S HA 0.217 4.690 4.470 0.004 0.000 0.263 197 S C 0.520 175.017 174.600 -0.171 0.000 1.287 197 S CA -0.655 57.362 58.200 -0.306 0.000 0.990 197 S CB 1.004 64.229 63.200 0.043 0.000 0.950 197 S HN 0.010 nan 8.310 nan 0.000 0.561 198 Q N 1.023 120.725 119.800 -0.162 0.000 2.386 198 Q HA 0.135 4.478 4.340 0.004 0.000 0.282 198 Q C -1.506 174.465 176.000 -0.049 0.000 1.050 198 Q CA -1.445 54.305 55.803 -0.088 0.000 0.918 198 Q CB 0.006 28.703 28.738 -0.067 0.000 1.266 198 Q HN 0.466 nan 8.270 nan 0.000 0.423 199 P HA -0.221 nan 4.420 nan 0.000 0.216 199 P C 0.746 178.035 177.300 -0.020 0.000 1.154 199 P CA 1.791 64.879 63.100 -0.019 0.000 0.865 199 P CB 0.119 31.810 31.700 -0.014 0.000 0.789 200 D N -0.727 119.659 120.400 -0.024 0.000 2.144 200 D HA -0.153 4.489 4.640 0.004 0.000 0.199 200 D C 1.772 178.048 176.300 -0.039 0.000 0.984 200 D CA 1.245 55.229 54.000 -0.026 0.000 0.834 200 D CB -1.031 39.753 40.800 -0.025 0.000 0.955 200 D HN 0.112 nan 8.370 nan 0.000 0.465 201 I N 0.847 121.386 120.570 -0.053 0.000 2.286 201 I HA -0.175 3.998 4.170 0.004 0.000 0.245 201 I C 2.547 178.620 176.117 -0.072 0.000 1.104 201 I CA 0.808 62.048 61.300 -0.099 0.000 1.397 201 I CB -1.171 36.755 38.000 -0.124 0.000 1.072 201 I HN 0.104 nan 8.210 nan 0.000 0.417 202 Q N 0.542 120.326 119.800 -0.026 0.000 2.112 202 Q HA -0.258 4.084 4.340 0.004 0.000 0.206 202 Q C 2.229 178.231 176.000 0.002 0.000 0.987 202 Q CA 1.641 57.449 55.803 0.007 0.000 0.858 202 Q CB -0.221 28.529 28.738 0.019 0.000 0.905 202 Q HN 0.605 nan 8.270 nan 0.000 0.420 203 Q N 0.024 119.822 119.800 -0.004 0.000 2.119 203 Q HA -0.140 4.202 4.340 0.004 0.000 0.201 203 Q C 2.100 178.107 176.000 0.012 0.000 0.972 203 Q CA 0.770 56.575 55.803 0.003 0.000 0.847 203 Q CB -0.056 28.682 28.738 -0.000 0.000 0.903 203 Q HN 0.246 nan 8.270 nan 0.000 0.433 204 L N 0.636 121.862 121.223 0.005 0.000 2.027 204 L HA -0.133 4.209 4.340 0.004 0.000 0.206 204 L C 1.943 178.880 176.870 0.111 0.000 1.074 204 L CA 1.544 56.413 54.840 0.049 0.000 0.745 204 L CB -0.307 41.749 42.059 -0.004 0.000 0.898 204 L HN 0.176 nan 8.230 nan 0.000 0.433 205 I N 0.203 120.787 120.570 0.023 0.000 2.264 205 I HA -0.316 3.856 4.170 0.004 0.000 0.248 205 I C 2.558 178.637 176.117 -0.063 0.000 1.111 205 I CA 1.671 62.957 61.300 -0.023 0.000 1.382 205 I CB -0.449 37.540 38.000 -0.020 0.000 1.060 205 I HN 0.390 nan 8.210 nan 0.000 0.418 206 R N 0.823 121.313 120.500 -0.018 0.000 2.285 206 R HA -0.095 4.247 4.340 0.004 0.000 0.213 206 R C 1.775 178.055 176.300 -0.032 0.000 1.068 206 R CA 1.572 57.657 56.100 -0.025 0.000 1.004 206 R CB -1.077 29.221 30.300 -0.002 0.000 0.873 206 R HN 0.433 nan 8.270 nan 0.000 0.467 207 T N -2.156 112.396 114.554 -0.002 0.000 3.088 207 T HA 0.252 4.604 4.350 0.004 0.000 0.259 207 T C 1.031 175.700 174.700 -0.052 0.000 1.122 207 T CA 0.177 62.294 62.100 0.028 0.000 1.095 207 T CB 0.044 68.988 68.868 0.126 0.000 0.930 207 T HN 0.360 nan 8.240 nan 0.000 0.508 208 A N 3.574 126.186 122.820 -0.346 0.000 2.531 208 A HA 0.481 4.804 4.320 0.004 0.000 0.236 208 A C -1.763 175.644 177.584 -0.295 0.000 1.062 208 A CA -1.207 50.386 52.037 -0.739 0.000 0.760 208 A CB -0.299 18.068 19.000 -1.055 0.000 0.995 208 A HN 0.405 nan 8.150 nan 0.000 0.501 209 P HA 0.086 nan 4.420 nan 0.000 0.271 209 P C 0.867 178.113 177.300 -0.090 0.000 1.218 209 P CA 0.222 63.271 63.100 -0.084 0.000 0.780 209 P CB 0.815 32.497 31.700 -0.029 0.000 0.901 210 S N 0.471 116.137 115.700 -0.056 0.000 2.469 210 S HA -0.158 4.314 4.470 0.004 0.000 0.238 210 S C 1.519 176.098 174.600 -0.036 0.000 0.998 210 S CA 1.573 59.746 58.200 -0.045 0.000 0.957 210 S CB -1.682 61.501 63.200 -0.029 0.000 0.764 210 S HN 0.652 nan 8.310 nan 0.000 0.514 211 T N 0.149 114.685 114.554 -0.029 0.000 3.072 211 T HA 0.210 4.562 4.350 0.004 0.000 0.266 211 T C 0.641 175.331 174.700 -0.017 0.000 1.127 211 T CA 0.103 62.193 62.100 -0.017 0.000 1.107 211 T CB -0.688 68.177 68.868 -0.006 0.000 0.910 211 T HN 0.409 nan 8.240 nan 0.000 0.513 212 L N 3.140 124.342 121.223 -0.036 0.000 2.295 212 L HA 0.337 4.679 4.340 0.004 0.000 0.288 212 L C 1.487 178.344 176.870 -0.022 0.000 1.079 212 L CA -0.217 54.606 54.840 -0.028 0.000 0.830 212 L CB 0.735 42.752 42.059 -0.070 0.000 1.200 212 L HN 0.383 nan 8.230 nan 0.000 0.438 213 T N -2.956 111.596 114.554 -0.004 0.000 2.959 213 T HA 0.054 4.407 4.350 0.004 0.000 0.254 213 T C 0.787 175.485 174.700 -0.002 0.000 1.003 213 T CA 0.120 62.215 62.100 -0.008 0.000 0.950 213 T CB 0.327 69.188 68.868 -0.013 0.000 1.090 213 T HN 0.519 nan 8.240 nan 0.000 0.503 214 T N -0.178 114.386 114.554 0.016 0.000 2.943 214 T HA 0.543 4.895 4.350 0.004 0.000 0.284 214 T C -2.113 172.624 174.700 0.061 0.000 1.015 214 T CA -1.809 60.301 62.100 0.017 0.000 1.042 214 T CB 1.699 70.579 68.868 0.021 0.000 1.055 214 T HN -0.257 nan 8.240 nan 0.000 0.500 215 P HA 0.016 nan 4.420 nan 0.000 0.215 215 P C 1.866 179.337 177.300 0.285 0.000 1.153 215 P CA 1.339 64.534 63.100 0.158 0.000 0.853 215 P CB -0.436 31.257 31.700 -0.012 0.000 0.788 216 G N 0.101 108.997 108.800 0.162 0.000 2.469 216 G HA2 -0.287 3.675 3.960 0.004 0.000 0.219 216 G HA3 -0.287 3.675 3.960 0.004 0.000 0.219 216 G C 1.458 176.449 174.900 0.151 0.000 1.150 216 G CA 0.837 46.024 45.100 0.145 0.000 0.763 216 G HN 0.295 nan 8.290 nan 0.000 0.561 217 E N -0.194 120.085 120.200 0.132 0.000 2.077 217 E HA -0.079 4.274 4.350 0.004 0.000 0.193 217 E C 2.529 179.229 176.600 0.168 0.000 0.989 217 E CA 0.608 57.083 56.400 0.124 0.000 0.800 217 E CB -0.050 29.700 29.700 0.082 0.000 0.746 217 E HN 0.326 nan 8.360 nan 0.000 0.452 218 I N 0.871 121.564 120.570 0.205 0.000 2.252 218 I HA -0.218 3.955 4.170 0.004 0.000 0.245 218 I C 2.350 178.608 176.117 0.236 0.000 1.102 218 I CA 1.190 62.628 61.300 0.229 0.000 1.385 218 I CB -0.881 37.332 38.000 0.355 0.000 1.064 218 I HN 0.150 nan 8.210 nan 0.000 0.414 219 I N 0.907 121.655 120.570 0.295 0.000 2.163 219 I HA -0.332 3.840 4.170 0.004 0.000 0.243 219 I C 2.537 178.765 176.117 0.186 0.000 1.085 219 I CA 1.618 63.090 61.300 0.286 0.000 1.347 219 I CB -0.355 37.787 38.000 0.237 0.000 1.044 219 I HN 0.182 nan 8.210 nan 0.000 0.408 220 K N -0.481 120.013 120.400 0.157 0.000 2.097 220 K HA -0.209 4.113 4.320 0.004 0.000 0.205 220 K C 2.197 178.853 176.600 0.093 0.000 1.050 220 K CA 1.418 57.769 56.287 0.107 0.000 0.938 220 K CB -0.367 32.190 32.500 0.094 0.000 0.718 220 K HN 0.219 nan 8.250 nan 0.000 0.442 221 Y N 1.748 122.052 120.300 0.006 0.000 2.081 221 Y HA -0.342 4.210 4.550 0.004 0.000 0.280 221 Y C 2.036 177.894 175.900 -0.071 0.000 1.163 221 Y CA 1.519 59.603 58.100 -0.026 0.000 1.135 221 Y CB -0.352 38.093 38.460 -0.026 0.000 0.970 221 Y HN -0.233 nan 8.280 nan 0.000 0.498 222 V N -0.403 119.518 119.914 0.011 0.000 2.244 222 V HA -0.307 3.815 4.120 0.004 0.000 0.244 222 V C 2.333 178.348 176.094 -0.131 0.000 1.042 222 V CA 1.816 64.011 62.300 -0.175 0.000 1.006 222 V CB -0.948 30.554 31.823 -0.536 0.000 0.641 222 V HN 0.331 nan 8.190 nan 0.000 0.446 223 L N 0.339 121.544 121.223 -0.030 0.000 2.043 223 L HA -0.209 4.133 4.340 0.004 0.000 0.212 223 L C 2.072 178.915 176.870 -0.044 0.000 1.075 223 L CA 1.939 56.779 54.840 0.000 0.000 0.752 223 L CB -1.098 40.992 42.059 0.052 0.000 0.891 223 L HN 0.349 nan 8.230 nan 0.000 0.432 224 D N -0.843 119.513 120.400 -0.072 0.000 2.350 224 D HA -0.093 4.549 4.640 0.004 0.000 0.216 224 D C 1.908 178.125 176.300 -0.138 0.000 0.968 224 D CA 0.720 54.665 54.000 -0.092 0.000 0.894 224 D CB -0.023 40.722 40.800 -0.092 0.000 0.909 224 D HN 0.291 nan 8.370 nan 0.000 0.520 225 R N -0.132 120.257 120.500 -0.185 0.000 2.432 225 R HA 0.143 4.485 4.340 0.004 0.000 0.260 225 R C 0.488 176.713 176.300 -0.124 0.000 0.935 225 R CA -0.171 55.813 56.100 -0.193 0.000 1.080 225 R CB 0.591 30.702 30.300 -0.315 0.000 1.155 225 R HN 0.051 nan 8.270 nan 0.000 0.531 226 Q N 0.000 119.747 119.800 -0.089 0.000 2.315 226 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 226 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 226 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481