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 3bbo_1_T DATA FIRST_RESID 123 DATA SEQUENCE IFAVVVIGSR QYIVIPGRWI YTQRLKGATV NDKIVLNKVL LVGTKASTYI DATA SEQUENCE GTPIVTNAAV HAVVEEQLLD DKVIVFKYKK KKNYRRNIGH RQPITRIKIT DATA SEQUENCE GITG 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 123 I HA 0.000 nan 4.170 nan 0.000 0.288 123 I C 0.000 176.154 176.117 0.062 0.000 1.063 123 I CA 0.000 61.353 61.300 0.089 0.000 1.566 123 I CB 0.000 38.045 38.000 0.075 0.000 1.214 124 F N 7.048 126.995 119.950 -0.005 0.000 2.556 124 F HA 0.459 4.986 4.527 0.000 0.000 0.344 124 F C 1.021 176.827 175.800 0.009 0.000 1.255 124 F CA 0.081 58.084 58.000 0.004 0.000 1.091 124 F CB 0.028 39.026 39.000 -0.002 0.000 1.325 124 F HN 0.426 nan 8.300 nan 0.000 0.627 125 A N 2.287 125.177 122.820 0.117 0.000 2.325 125 A HA 0.812 5.132 4.320 0.000 0.000 0.333 125 A C -0.657 176.981 177.584 0.090 0.000 1.155 125 A CA -0.628 51.465 52.037 0.093 0.000 0.814 125 A CB 1.268 20.305 19.000 0.062 0.000 1.206 125 A HN 0.336 nan 8.150 nan 0.000 0.482 126 V N 3.812 123.778 119.914 0.087 0.000 2.315 126 V HA 0.310 4.430 4.120 0.000 0.000 0.265 126 V C 0.349 176.483 176.094 0.066 0.000 1.019 126 V CA -0.343 62.008 62.300 0.084 0.000 0.824 126 V CB 0.241 32.119 31.823 0.091 0.000 1.072 126 V HN 0.916 nan 8.190 nan 0.000 0.448 127 V N 2.749 122.699 119.914 0.060 0.000 3.653 127 V HA 0.776 4.896 4.120 0.000 0.000 0.282 127 V C 0.233 176.355 176.094 0.048 0.000 0.993 127 V CA -0.399 61.927 62.300 0.044 0.000 0.986 127 V CB 1.776 33.617 31.823 0.029 0.000 1.249 127 V HN 0.644 nan 8.190 nan 0.000 0.423 128 V N -1.367 118.567 119.914 0.033 0.000 2.531 128 V HA 0.562 4.682 4.120 0.000 0.000 0.301 128 V C 0.227 176.334 176.094 0.023 0.000 1.034 128 V CA -0.369 61.951 62.300 0.034 0.000 0.865 128 V CB 1.125 32.962 31.823 0.024 0.000 0.995 128 V HN 0.805 nan 8.190 nan 0.000 0.424 129 I N 3.053 123.640 120.570 0.029 0.000 3.728 129 I HA 0.433 4.603 4.170 0.000 0.000 0.307 129 I C 1.801 177.923 176.117 0.009 0.000 1.276 129 I CA 1.045 62.350 61.300 0.008 0.000 1.285 129 I CB 0.354 38.351 38.000 -0.006 0.000 1.038 129 I HN 1.062 nan 8.210 nan 0.000 0.445 130 G N 0.107 108.917 108.800 0.017 0.000 2.545 130 G HA2 -0.197 3.764 3.960 0.000 0.000 0.195 130 G HA3 -0.197 3.764 3.960 0.000 0.000 0.195 130 G C 0.758 175.669 174.900 0.018 0.000 1.009 130 G CA 0.238 45.346 45.100 0.014 0.000 0.703 130 G HN 0.233 nan 8.290 nan 0.000 0.479 131 S N -0.859 114.856 115.700 0.026 0.000 2.506 131 S HA 0.285 4.755 4.470 0.000 0.000 0.255 131 S C 0.167 174.787 174.600 0.033 0.000 0.976 131 S CA -0.251 57.964 58.200 0.024 0.000 1.493 131 S CB 0.942 64.155 63.200 0.021 0.000 1.241 131 S HN 0.433 nan 8.310 nan 0.000 0.655 132 R N 1.895 122.433 120.500 0.063 0.000 2.589 132 R HA 0.681 5.021 4.340 0.000 0.000 0.293 132 R C -0.591 175.788 176.300 0.132 0.000 0.963 132 R CA -0.192 55.980 56.100 0.119 0.000 0.905 132 R CB 0.684 31.150 30.300 0.277 0.000 1.144 132 R HN 0.127 nan 8.270 nan 0.000 0.459 133 Q N 2.499 122.347 119.800 0.081 0.000 3.090 133 Q HA 0.283 4.623 4.340 0.000 0.000 0.241 133 Q C -1.137 174.896 176.000 0.054 0.000 0.958 133 Q CA -0.384 55.469 55.803 0.083 0.000 0.715 133 Q CB 0.974 29.727 28.738 0.026 0.000 1.298 133 Q HN 0.482 nan 8.270 nan 0.000 0.468 134 Y N 0.460 120.751 120.300 -0.014 0.000 2.298 134 Y HA 0.192 4.742 4.550 0.000 0.000 0.329 134 Y C 1.047 176.949 175.900 0.003 0.000 1.293 134 Y CA -0.798 57.297 58.100 -0.009 0.000 1.388 134 Y CB 0.777 39.222 38.460 -0.024 0.000 1.309 134 Y HN 0.506 nan 8.280 nan 0.000 0.544 135 I N 2.246 122.909 120.570 0.155 0.000 3.832 135 I HA 0.104 4.274 4.170 0.000 0.000 0.324 135 I C 0.098 176.240 176.117 0.042 0.000 1.447 135 I CA -0.152 61.202 61.300 0.089 0.000 1.242 135 I CB -0.572 37.473 38.000 0.075 0.000 1.212 135 I HN 0.396 nan 8.210 nan 0.000 0.415 136 V N 3.874 123.834 119.914 0.076 0.000 2.864 136 V HA -0.185 3.935 4.120 0.000 0.000 0.275 136 V C 0.447 176.511 176.094 -0.049 0.000 0.972 136 V CA 0.844 63.153 62.300 0.016 0.000 1.176 136 V CB -0.424 31.409 31.823 0.016 0.000 0.838 136 V HN 0.424 nan 8.190 nan 0.000 0.454 137 I N 9.305 129.813 120.570 -0.104 0.000 2.471 137 I HA 0.389 4.559 4.170 0.000 0.000 0.286 137 I C -1.879 174.162 176.117 -0.127 0.000 1.079 137 I CA -2.218 58.975 61.300 -0.179 0.000 1.398 137 I CB 1.289 39.143 38.000 -0.243 0.000 1.403 137 I HN 0.504 nan 8.210 nan 0.000 0.530 138 P HA 0.059 nan 4.420 nan 0.000 0.258 138 P C 0.320 177.573 177.300 -0.078 0.000 1.172 138 P CA 0.881 63.941 63.100 -0.066 0.000 0.762 138 P CB 0.378 32.048 31.700 -0.049 0.000 0.764 139 G N 2.036 110.798 108.800 -0.065 0.000 2.205 139 G HA2 -0.140 3.820 3.960 0.000 0.000 0.180 139 G HA3 -0.140 3.820 3.960 0.000 0.000 0.180 139 G C 0.006 174.816 174.900 -0.151 0.000 1.004 139 G CA -0.592 44.458 45.100 -0.084 0.000 0.670 139 G HN 0.489 nan 8.290 nan 0.000 0.496 140 R N -0.530 119.874 120.500 -0.159 0.000 2.807 140 R HA 0.684 5.024 4.340 0.000 0.000 0.276 140 R C -0.448 175.776 176.300 -0.126 0.000 0.979 140 R CA -0.716 55.208 56.100 -0.293 0.000 0.928 140 R CB 0.744 30.878 30.300 -0.277 0.000 1.191 140 R HN 0.390 nan 8.270 nan 0.000 0.471 141 W N 1.146 122.443 121.300 -0.005 0.000 2.516 141 W HA 0.706 5.366 4.660 0.000 0.000 0.343 141 W C -0.744 175.776 176.519 0.002 0.000 1.094 141 W CA -1.042 56.301 57.345 -0.004 0.000 1.250 141 W CB 0.548 30.010 29.460 0.004 0.000 1.308 141 W HN 0.141 nan 8.180 nan 0.000 0.588 142 I N 4.388 125.123 120.570 0.275 0.000 2.447 142 I HA 0.088 4.258 4.170 0.000 0.000 0.287 142 I C -0.677 175.485 176.117 0.075 0.000 1.023 142 I CA -1.693 59.668 61.300 0.101 0.000 1.083 142 I CB 1.132 39.039 38.000 -0.154 0.000 1.245 142 I HN 0.599 nan 8.210 nan 0.000 0.434 143 Y N 4.315 124.588 120.300 -0.045 0.000 2.518 143 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 143 Y C 1.139 176.986 175.900 -0.088 0.000 1.261 143 Y CA -1.291 56.772 58.100 -0.062 0.000 1.856 143 Y CB -1.433 37.002 38.460 -0.043 0.000 1.798 143 Y HN 0.621 nan 8.280 nan 0.000 0.440 144 T N -0.269 114.198 114.554 -0.145 0.000 2.667 144 T HA 0.161 4.511 4.350 0.000 0.000 0.305 144 T C 0.586 175.239 174.700 -0.078 0.000 1.022 144 T CA -0.281 61.722 62.100 -0.163 0.000 0.995 144 T CB 0.878 69.690 68.868 -0.095 0.000 1.026 144 T HN 0.745 nan 8.240 nan 0.000 0.527 145 Q N -0.130 119.638 119.800 -0.053 0.000 2.860 145 Q HA 0.334 4.674 4.340 0.000 0.000 0.207 145 Q C 0.179 176.173 176.000 -0.009 0.000 1.139 145 Q CA -0.725 55.072 55.803 -0.010 0.000 0.661 145 Q CB 0.137 28.878 28.738 0.005 0.000 4.670 145 Q HN 0.537 nan 8.270 nan 0.000 0.380 146 R N 0.991 121.489 120.500 -0.003 0.000 2.297 146 R HA 0.201 4.541 4.340 0.000 0.000 0.308 146 R C -1.363 174.932 176.300 -0.009 0.000 1.029 146 R CA 0.045 56.140 56.100 -0.009 0.000 0.929 146 R CB 0.323 30.620 30.300 -0.006 0.000 1.046 146 R HN 0.305 nan 8.270 nan 0.000 0.461 147 L N 6.291 127.506 121.223 -0.013 0.000 2.581 147 L HA 0.254 4.594 4.340 0.000 0.000 0.241 147 L C 1.074 177.937 176.870 -0.012 0.000 1.265 147 L CA -0.050 54.783 54.840 -0.013 0.000 0.954 147 L CB 0.722 42.772 42.059 -0.015 0.000 1.269 147 L HN 0.848 nan 8.230 nan 0.000 0.475 148 K N 1.285 121.679 120.400 -0.010 0.000 2.211 148 K HA -0.136 4.184 4.320 0.000 0.000 0.204 148 K C 1.704 178.299 176.600 -0.009 0.000 1.047 148 K CA 1.586 57.868 56.287 -0.009 0.000 0.935 148 K CB 0.321 32.818 32.500 -0.006 0.000 0.728 148 K HN 0.628 nan 8.250 nan 0.000 0.452 149 G N 0.017 108.812 108.800 -0.009 0.000 2.448 149 G HA2 -0.011 3.949 3.960 0.000 0.000 0.218 149 G HA3 -0.011 3.949 3.960 0.000 0.000 0.218 149 G C 0.179 175.073 174.900 -0.010 0.000 1.135 149 G CA 0.547 45.641 45.100 -0.009 0.000 0.784 149 G HN 0.395 nan 8.290 nan 0.000 0.543 150 A N -0.202 122.611 122.820 -0.012 0.000 2.303 150 A HA 0.686 5.007 4.320 0.000 0.000 0.320 150 A C 0.120 177.697 177.584 -0.012 0.000 1.192 150 A CA -0.221 51.809 52.037 -0.012 0.000 0.821 150 A CB 1.186 20.178 19.000 -0.014 0.000 1.188 150 A HN 0.125 nan 8.150 nan 0.000 0.492 151 T N 0.822 115.370 114.554 -0.011 0.000 2.810 151 T HA 0.375 4.725 4.350 0.000 0.000 0.277 151 T C 0.307 174.999 174.700 -0.013 0.000 0.973 151 T CA -0.037 62.056 62.100 -0.012 0.000 0.949 151 T CB 0.727 69.589 68.868 -0.010 0.000 1.075 151 T HN 1.207 nan 8.240 nan 0.000 0.537 152 V N 2.850 122.755 119.914 -0.015 0.000 2.673 152 V HA 0.181 4.301 4.120 0.000 0.000 0.303 152 V C 0.540 176.626 176.094 -0.014 0.000 1.046 152 V CA 0.763 63.053 62.300 -0.018 0.000 1.126 152 V CB -0.687 31.124 31.823 -0.021 0.000 0.934 152 V HN 1.144 nan 8.190 nan 0.000 0.487 153 N N 3.207 121.898 118.700 -0.015 0.000 2.727 153 N HA -0.200 4.540 4.740 0.000 0.000 0.249 153 N C -0.621 174.887 175.510 -0.004 0.000 1.048 153 N CA 0.970 54.015 53.050 -0.009 0.000 0.714 153 N CB -0.679 37.803 38.487 -0.009 0.000 0.959 153 N HN 0.909 nan 8.380 nan 0.000 0.544 154 D N 0.818 121.216 120.400 -0.004 0.000 2.340 154 D HA 0.310 4.950 4.640 0.000 0.000 0.240 154 D C -0.461 175.841 176.300 0.003 0.000 1.001 154 D CA -0.824 53.176 54.000 -0.000 0.000 0.888 154 D CB 1.047 41.845 40.800 -0.004 0.000 1.310 154 D HN 0.183 nan 8.370 nan 0.000 0.474 155 K N 1.794 122.199 120.400 0.008 0.000 2.218 155 K HA 0.504 4.824 4.320 0.000 0.000 0.276 155 K C -0.842 175.754 176.600 -0.006 0.000 1.022 155 K CA -0.708 55.586 56.287 0.012 0.000 0.946 155 K CB 1.347 33.864 32.500 0.029 0.000 1.000 155 K HN 0.380 nan 8.250 nan 0.000 0.468 156 I N 2.223 122.783 120.570 -0.017 0.000 2.582 156 I HA 0.308 4.478 4.170 0.000 0.000 0.292 156 I C -1.699 174.363 176.117 -0.091 0.000 1.066 156 I CA -0.956 60.319 61.300 -0.042 0.000 1.053 156 I CB 2.338 40.320 38.000 -0.029 0.000 1.241 156 I HN 0.538 nan 8.210 nan 0.000 0.421 157 V N 7.875 127.712 119.914 -0.130 0.000 2.531 157 V HA 0.478 4.599 4.120 0.000 0.000 0.301 157 V C -0.558 175.452 176.094 -0.140 0.000 1.034 157 V CA -0.570 61.591 62.300 -0.231 0.000 0.865 157 V CB 1.706 33.314 31.823 -0.358 0.000 0.995 157 V HN 0.522 nan 8.190 nan 0.000 0.424 158 L N 4.484 125.638 121.223 -0.116 0.000 2.337 158 L HA 0.468 4.808 4.340 0.000 0.000 0.269 158 L C 0.376 177.221 176.870 -0.043 0.000 1.018 158 L CA -0.403 54.402 54.840 -0.058 0.000 0.876 158 L CB 1.027 43.068 42.059 -0.030 0.000 1.236 158 L HN 0.591 nan 8.230 nan 0.000 0.436 159 N N 1.161 119.839 118.700 -0.037 0.000 2.485 159 N HA -0.019 4.721 4.740 0.000 0.000 0.199 159 N C 0.846 176.358 175.510 0.004 0.000 1.236 159 N CA 0.294 53.336 53.050 -0.013 0.000 0.852 159 N CB 0.141 38.622 38.487 -0.010 0.000 1.018 159 N HN 0.304 nan 8.380 nan 0.000 0.457 160 K N 0.150 120.552 120.400 0.004 0.000 2.417 160 K HA 0.147 4.467 4.320 0.000 0.000 0.196 160 K C 0.150 176.765 176.600 0.025 0.000 1.023 160 K CA -0.191 56.104 56.287 0.014 0.000 1.122 160 K CB -0.136 32.371 32.500 0.011 0.000 0.850 160 K HN 0.081 nan 8.250 nan 0.000 0.521 161 V N 1.618 121.549 119.914 0.028 0.000 2.763 161 V HA -0.039 4.082 4.120 0.000 0.000 0.306 161 V C 1.135 177.258 176.094 0.048 0.000 1.059 161 V CA 0.280 62.605 62.300 0.041 0.000 1.138 161 V CB 0.364 32.213 31.823 0.044 0.000 0.940 161 V HN 0.164 nan 8.190 nan 0.000 0.489 162 L N 4.978 126.238 121.223 0.062 0.000 2.471 162 L HA 0.311 4.651 4.340 0.000 0.000 0.186 162 L C 0.543 177.465 176.870 0.087 0.000 1.191 162 L CA -0.157 54.728 54.840 0.076 0.000 0.835 162 L CB -0.338 41.772 42.059 0.085 0.000 1.092 162 L HN 0.514 nan 8.230 nan 0.000 0.495 163 L N 0.766 122.053 121.223 0.107 0.000 2.439 163 L HA 0.320 4.660 4.340 0.000 0.000 0.269 163 L C -0.611 176.289 176.870 0.049 0.000 1.179 163 L CA 0.284 55.177 54.840 0.087 0.000 0.828 163 L CB 1.076 43.226 42.059 0.150 0.000 1.106 163 L HN -0.158 nan 8.230 nan 0.000 0.467 164 V N 4.881 124.779 119.914 -0.027 0.000 2.808 164 V HA 0.516 4.636 4.120 0.000 0.000 0.308 164 V C 0.731 176.808 176.094 -0.028 0.000 1.099 164 V CA -0.106 62.192 62.300 -0.002 0.000 0.920 164 V CB 1.111 32.919 31.823 -0.026 0.000 1.014 164 V HN 0.949 nan 8.190 nan 0.000 0.425 165 G N 1.569 110.414 108.800 0.075 0.000 2.752 165 G HA2 0.005 3.965 3.960 0.000 0.000 0.209 165 G HA3 0.005 3.965 3.960 0.000 0.000 0.209 165 G C 0.797 175.683 174.900 -0.023 0.000 1.392 165 G CA 1.127 46.276 45.100 0.082 0.000 0.873 165 G HN 1.352 nan 8.290 nan 0.000 0.586 166 T N 0.483 115.044 114.554 0.010 0.000 2.229 166 T HA -0.210 4.140 4.350 0.000 0.000 0.536 166 T C 1.144 175.818 174.700 -0.043 0.000 0.847 166 T CA 1.498 63.590 62.100 -0.014 0.000 2.843 166 T CB -1.026 67.829 68.868 -0.022 0.000 1.698 166 T HN 0.885 nan 8.240 nan 0.000 0.408 167 K N 0.790 121.170 120.400 -0.032 0.000 6.395 167 K HA -0.228 4.092 4.320 0.000 0.000 0.314 167 K C 0.729 177.276 176.600 -0.088 0.000 0.630 167 K CA 2.324 58.583 56.287 -0.046 0.000 1.058 167 K CB -1.888 30.588 32.500 -0.040 0.000 0.792 167 K HN 1.591 nan 8.250 nan 0.000 0.909 168 A N 1.005 123.764 122.820 -0.101 0.000 2.309 168 A HA 0.521 4.841 4.320 0.000 0.000 0.298 168 A C -0.144 177.307 177.584 -0.222 0.000 1.165 168 A CA 0.245 52.198 52.037 -0.141 0.000 0.821 168 A CB 0.667 19.608 19.000 -0.099 0.000 1.102 168 A HN 0.699 nan 8.150 nan 0.000 0.500 169 S N 2.528 118.039 115.700 -0.315 0.000 2.643 169 S HA 0.253 4.723 4.470 0.000 0.000 0.329 169 S C 0.603 174.736 174.600 -0.777 0.000 1.193 169 S CA 0.178 58.074 58.200 -0.507 0.000 1.293 169 S CB -1.098 61.798 63.200 -0.507 0.000 1.205 169 S HN 1.223 nan 8.310 nan 0.000 0.550 170 T N 1.267 115.493 114.554 -0.546 0.000 2.898 170 T HA 0.379 4.729 4.350 0.000 0.000 0.301 170 T C -0.801 173.518 174.700 -0.636 0.000 1.049 170 T CA -0.401 61.432 62.100 -0.445 0.000 1.095 170 T CB -0.057 68.695 68.868 -0.194 0.000 0.976 170 T HN 0.587 nan 8.240 nan 0.000 0.539 171 Y N 2.984 123.278 120.300 -0.009 0.000 2.373 171 Y HA 0.352 4.902 4.550 0.000 0.000 0.327 171 Y C 0.533 176.432 175.900 -0.001 0.000 1.036 171 Y CA -2.027 56.070 58.100 -0.005 0.000 1.265 171 Y CB 0.690 39.144 38.460 -0.010 0.000 1.108 171 Y HN 0.714 nan 8.280 nan 0.000 0.471 172 I N -0.797 119.852 120.570 0.133 0.000 3.269 172 I HA 0.522 4.692 4.170 0.000 0.000 0.287 172 I C 0.827 176.991 176.117 0.078 0.000 1.152 172 I CA 0.329 61.678 61.300 0.081 0.000 1.263 172 I CB 0.302 38.335 38.000 0.055 0.000 1.439 172 I HN 0.636 nan 8.210 nan 0.000 0.637 173 G N 1.437 110.267 108.800 0.050 0.000 2.680 173 G HA2 -0.001 3.959 3.960 0.000 0.000 0.224 173 G HA3 -0.001 3.959 3.960 0.000 0.000 0.224 173 G C 0.554 175.471 174.900 0.029 0.000 1.454 173 G CA 0.624 45.745 45.100 0.037 0.000 0.900 173 G HN 0.871 nan 8.290 nan 0.000 0.570 174 T N 2.321 116.889 114.554 0.024 0.000 2.908 174 T HA 0.275 4.625 4.350 0.000 0.000 0.325 174 T C -2.128 172.586 174.700 0.023 0.000 1.092 174 T CA -0.801 61.310 62.100 0.019 0.000 1.125 174 T CB 0.296 69.174 68.868 0.016 0.000 1.016 174 T HN -0.052 nan 8.240 nan 0.000 0.550 175 P HA 0.062 nan 4.420 nan 0.000 0.268 175 P C 0.602 177.917 177.300 0.024 0.000 1.189 175 P CA 0.588 63.700 63.100 0.020 0.000 0.771 175 P CB -0.130 31.579 31.700 0.015 0.000 0.822 176 I N -2.099 118.487 120.570 0.028 0.000 5.504 176 I HA -0.320 3.850 4.170 0.000 0.000 0.128 176 I C -0.523 175.613 176.117 0.032 0.000 1.242 176 I CA 0.091 61.409 61.300 0.030 0.000 2.596 176 I CB -1.273 36.740 38.000 0.022 0.000 2.176 176 I HN 0.243 nan 8.210 nan 0.000 0.313 177 V N 0.426 120.358 119.914 0.030 0.000 2.732 177 V HA 0.411 4.531 4.120 0.000 0.000 0.310 177 V C 1.133 177.241 176.094 0.024 0.000 1.053 177 V CA 0.469 62.787 62.300 0.029 0.000 0.957 177 V CB 1.602 33.443 31.823 0.031 0.000 1.018 177 V HN 0.984 nan 8.190 nan 0.000 0.452 178 T N 3.554 118.121 114.554 0.022 0.000 3.044 178 T HA 0.143 4.493 4.350 0.000 0.000 0.255 178 T C 0.521 175.233 174.700 0.021 0.000 1.073 178 T CA 1.002 63.114 62.100 0.019 0.000 1.125 178 T CB -0.355 68.524 68.868 0.017 0.000 0.908 178 T HN 0.891 nan 8.240 nan 0.000 0.480 179 N N 0.078 118.792 118.700 0.023 0.000 2.469 179 N HA 0.654 5.394 4.740 0.000 0.000 0.286 179 N C -0.482 175.049 175.510 0.034 0.000 1.275 179 N CA -0.097 52.968 53.050 0.026 0.000 0.790 179 N CB 1.219 39.718 38.487 0.020 0.000 1.446 179 N HN 0.291 nan 8.380 nan 0.000 0.501 180 A N -1.290 121.556 122.820 0.044 0.000 6.560 180 A HA 0.366 4.686 4.320 0.000 0.000 0.337 180 A C -0.014 177.619 177.584 0.083 0.000 1.915 180 A CA 0.499 52.574 52.037 0.064 0.000 0.634 180 A CB -1.797 17.232 19.000 0.047 0.000 1.742 180 A HN 2.257 nan 8.150 nan 0.000 0.412 181 A N -1.993 120.903 122.820 0.127 0.000 2.457 181 A HA 0.847 5.167 4.320 0.000 0.000 0.305 181 A C -0.414 177.267 177.584 0.162 0.000 1.110 181 A CA 0.404 52.504 52.037 0.105 0.000 0.616 181 A CB -0.055 18.974 19.000 0.048 0.000 1.371 181 A HN 2.566 nan 8.150 nan 0.000 0.525 182 V N 0.463 120.411 119.914 0.056 0.000 2.513 182 V HA 0.783 4.903 4.120 0.000 0.000 0.299 182 V C -1.347 174.731 176.094 -0.027 0.000 1.035 182 V CA -0.315 62.045 62.300 0.099 0.000 0.889 182 V CB 1.453 33.297 31.823 0.035 0.000 0.988 182 V HN 0.932 nan 8.190 nan 0.000 0.440 183 H N 4.296 123.373 119.070 0.011 0.000 2.600 183 H HA 0.940 5.496 4.556 0.000 0.000 0.357 183 H C -0.045 175.290 175.328 0.012 0.000 1.106 183 H CA 0.407 56.461 56.048 0.011 0.000 1.193 183 H CB 1.907 31.675 29.762 0.009 0.000 1.594 183 H HN 1.087 nan 8.280 nan 0.000 0.526 184 A N 1.599 124.478 122.820 0.098 0.000 2.511 184 A HA 0.692 5.012 4.320 0.000 0.000 0.293 184 A C -1.694 175.918 177.584 0.047 0.000 1.098 184 A CA -0.620 51.459 52.037 0.069 0.000 0.643 184 A CB 0.922 19.953 19.000 0.053 0.000 1.302 184 A HN 0.403 nan 8.150 nan 0.000 0.446 185 V N 1.012 120.951 119.914 0.042 0.000 2.638 185 V HA 0.561 4.681 4.120 0.000 0.000 0.306 185 V C 0.233 176.340 176.094 0.022 0.000 1.052 185 V CA -0.443 61.873 62.300 0.028 0.000 0.885 185 V CB 1.441 33.280 31.823 0.028 0.000 0.999 185 V HN 1.437 nan 8.190 nan 0.000 0.424 186 V N 1.678 121.597 119.914 0.008 0.000 2.843 186 V HA 0.365 4.485 4.120 0.000 0.000 0.305 186 V C 0.457 176.544 176.094 -0.012 0.000 1.065 186 V CA -0.064 62.234 62.300 -0.002 0.000 1.116 186 V CB 0.943 32.759 31.823 -0.011 0.000 0.968 186 V HN 1.050 nan 8.190 nan 0.000 0.487 187 E N 2.438 122.620 120.200 -0.031 0.000 2.674 187 E HA 0.273 4.623 4.350 0.000 0.000 0.240 187 E C 0.064 176.623 176.600 -0.068 0.000 1.213 187 E CA -0.113 56.255 56.400 -0.054 0.000 1.357 187 E CB -0.110 29.536 29.700 -0.091 0.000 1.467 187 E HN 1.024 nan 8.360 nan 0.000 0.448 188 E N 1.403 121.574 120.200 -0.048 0.000 7.817 188 E HA -0.242 4.108 4.350 0.000 0.000 0.465 188 E C -1.264 175.305 176.600 -0.053 0.000 0.577 188 E CA 0.522 56.893 56.400 -0.048 0.000 1.011 188 E CB 0.148 29.815 29.700 -0.054 0.000 0.978 188 E HN 0.450 nan 8.360 nan 0.000 0.274 189 Q N 3.129 122.903 119.800 -0.044 0.000 2.235 189 Q HA 0.848 5.188 4.340 0.000 0.000 0.256 189 Q C -0.864 175.107 176.000 -0.048 0.000 0.951 189 Q CA -0.819 54.958 55.803 -0.043 0.000 0.890 189 Q CB 1.875 30.592 28.738 -0.034 0.000 1.279 189 Q HN 0.565 nan 8.270 nan 0.000 0.444 190 L N 1.249 122.441 121.223 -0.052 0.000 2.789 190 L HA 0.210 4.550 4.340 0.000 0.000 0.254 190 L C -0.732 176.102 176.870 -0.061 0.000 0.952 190 L CA -0.606 54.200 54.840 -0.056 0.000 0.942 190 L CB 1.739 43.761 42.059 -0.061 0.000 1.502 190 L HN 0.857 nan 8.230 nan 0.000 0.425 191 L N 0.009 121.192 121.223 -0.067 0.000 2.700 191 L HA 0.218 4.558 4.340 0.000 0.000 0.240 191 L C 1.010 177.840 176.870 -0.066 0.000 1.162 191 L CA 1.190 55.982 54.840 -0.079 0.000 0.874 191 L CB -0.847 41.157 42.059 -0.092 0.000 1.001 191 L HN 0.909 nan 8.230 nan 0.000 0.447 192 D N 1.107 121.467 120.400 -0.066 0.000 4.450 192 D HA -0.314 4.326 4.640 0.000 0.000 0.209 192 D C -0.315 175.949 176.300 -0.060 0.000 0.603 192 D CA 2.532 56.489 54.000 -0.072 0.000 1.127 192 D CB -0.821 39.930 40.800 -0.082 0.000 0.621 192 D HN 0.588 nan 8.370 nan 0.000 0.431 193 D N 0.548 120.914 120.400 -0.056 0.000 2.492 193 D HA 0.273 4.913 4.640 0.000 0.000 0.248 193 D C -0.670 175.611 176.300 -0.032 0.000 1.101 193 D CA -0.482 53.492 54.000 -0.043 0.000 0.840 193 D CB 1.485 42.259 40.800 -0.043 0.000 1.209 193 D HN 0.238 nan 8.370 nan 0.000 0.524 194 K N 1.533 121.918 120.400 -0.024 0.000 2.250 194 K HA 0.028 4.348 4.320 0.000 0.000 0.277 194 K C 1.769 178.365 176.600 -0.007 0.000 1.091 194 K CA -0.168 56.111 56.287 -0.013 0.000 1.046 194 K CB 0.628 33.123 32.500 -0.007 0.000 0.982 194 K HN 0.286 nan 8.250 nan 0.000 0.429 195 V N 1.696 121.607 119.914 -0.005 0.000 2.469 195 V HA -0.175 3.945 4.120 0.000 0.000 0.251 195 V C 0.836 176.890 176.094 -0.066 0.000 1.064 195 V CA 0.713 62.995 62.300 -0.030 0.000 1.066 195 V CB -0.926 30.882 31.823 -0.026 0.000 0.667 195 V HN 0.867 nan 8.190 nan 0.000 0.461 196 I N 0.963 121.511 120.570 -0.037 0.000 7.772 196 I HA -0.168 4.002 4.170 0.000 0.000 0.126 196 I C 0.184 176.160 176.117 -0.233 0.000 1.801 196 I CA 0.412 61.688 61.300 -0.039 0.000 2.133 196 I CB -1.322 36.705 38.000 0.045 0.000 3.629 196 I HN 0.492 nan 8.210 nan 0.000 0.198 197 V N 3.736 123.505 119.914 -0.241 0.000 3.003 197 V HA 0.798 4.918 4.120 0.000 0.000 0.305 197 V C 0.078 175.975 176.094 -0.328 0.000 1.078 197 V CA 0.025 62.056 62.300 -0.449 0.000 1.083 197 V CB 1.499 33.186 31.823 -0.225 0.000 1.039 197 V HN 0.628 nan 8.190 nan 0.000 0.481 198 F N -0.262 119.694 119.950 0.010 0.000 2.817 198 F HA 0.890 5.417 4.527 0.000 0.000 0.317 198 F C -0.665 175.150 175.800 0.024 0.000 1.168 198 F CA -1.393 56.609 58.000 0.004 0.000 0.911 198 F CB 1.103 40.096 39.000 -0.012 0.000 1.337 198 F HN 0.860 nan 8.300 nan 0.000 0.464 199 K N -0.399 120.215 120.400 0.357 0.000 2.250 199 K HA 0.838 5.158 4.320 0.000 0.000 0.261 199 K C -2.274 174.487 176.600 0.267 0.000 1.047 199 K CA -0.959 55.492 56.287 0.274 0.000 0.884 199 K CB 2.846 35.469 32.500 0.205 0.000 1.476 199 K HN 0.906 nan 8.250 nan 0.000 0.445 200 Y N -0.519 119.836 120.300 0.093 0.000 2.662 200 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 200 Y C -2.092 173.877 175.900 0.115 0.000 1.185 200 Y CA -1.001 57.138 58.100 0.065 0.000 1.074 200 Y CB 1.805 40.271 38.460 0.010 0.000 1.330 200 Y HN 0.590 nan 8.280 nan 0.000 0.458 201 K N 3.251 123.168 120.400 -0.806 0.000 2.469 201 K HA 0.340 4.660 4.320 0.000 0.000 0.254 201 K C -0.195 175.892 176.600 -0.855 0.000 0.939 201 K CA -0.841 55.107 56.287 -0.565 0.000 0.812 201 K CB 2.547 34.934 32.500 -0.189 0.000 1.301 201 K HN 0.797 nan 8.250 nan 0.000 0.433 202 K N 1.697 121.852 120.400 -0.409 0.000 2.121 202 K HA 0.067 4.387 4.320 0.000 0.000 0.203 202 K C 1.046 177.567 176.600 -0.131 0.000 1.041 202 K CA 0.799 56.949 56.287 -0.229 0.000 0.969 202 K CB 0.154 32.607 32.500 -0.078 0.000 0.799 202 K HN 0.395 nan 8.250 nan 0.000 0.456 203 K N 1.028 121.367 120.400 -0.103 0.000 2.173 203 K HA -0.155 4.165 4.320 0.000 0.000 0.207 203 K C 0.173 176.737 176.600 -0.061 0.000 1.046 203 K CA 1.306 57.553 56.287 -0.066 0.000 0.929 203 K CB -0.075 32.389 32.500 -0.061 0.000 0.720 203 K HN 0.167 nan 8.250 nan 0.000 0.453 204 K N 0.351 120.700 120.400 -0.085 0.000 2.543 204 K HA 0.198 4.518 4.320 0.000 0.000 0.255 204 K C -1.651 174.927 176.600 -0.037 0.000 0.934 204 K CA -0.725 55.534 56.287 -0.047 0.000 0.810 204 K CB 0.733 33.206 32.500 -0.044 0.000 1.315 204 K HN -0.238 nan 8.250 nan 0.000 0.433 205 N N 2.039 120.754 118.700 0.024 0.000 2.399 205 N HA -0.043 4.697 4.740 0.000 0.000 0.284 205 N C -1.366 174.243 175.510 0.165 0.000 1.283 205 N CA 0.169 53.274 53.050 0.091 0.000 0.972 205 N CB -0.370 38.180 38.487 0.104 0.000 1.328 205 N HN 0.479 nan 8.380 nan 0.000 0.486 206 Y N 2.562 122.851 120.300 -0.018 0.000 2.705 206 Y HA 0.338 4.888 4.550 0.000 0.000 0.355 206 Y C -0.749 175.222 175.900 0.119 0.000 1.039 206 Y CA -1.042 57.069 58.100 0.018 0.000 1.233 206 Y CB 0.257 38.695 38.460 -0.037 0.000 1.103 206 Y HN 0.269 nan 8.280 nan 0.000 0.624 207 R N 5.287 125.740 120.500 -0.078 0.000 2.265 207 R HA 0.580 4.920 4.340 0.000 0.000 0.328 207 R C -0.691 175.460 176.300 -0.248 0.000 0.969 207 R CA -0.784 55.263 56.100 -0.089 0.000 0.832 207 R CB 1.296 31.589 30.300 -0.012 0.000 1.139 207 R HN 0.655 nan 8.270 nan 0.000 0.457 208 R N 1.341 121.677 120.500 -0.273 0.000 2.673 208 R HA 0.427 4.767 4.340 0.000 0.000 0.281 208 R C -1.206 175.083 176.300 -0.020 0.000 0.991 208 R CA -0.894 55.088 56.100 -0.197 0.000 0.896 208 R CB 1.728 31.834 30.300 -0.323 0.000 1.201 208 R HN 0.496 nan 8.270 nan 0.000 0.457 209 N N 2.522 121.240 118.700 0.030 0.000 2.269 209 N HA 0.592 5.333 4.740 0.000 0.000 0.304 209 N C -0.994 174.573 175.510 0.094 0.000 1.072 209 N CA -0.998 52.136 53.050 0.139 0.000 0.802 209 N CB 2.555 41.126 38.487 0.139 0.000 1.348 209 N HN 0.583 nan 8.380 nan 0.000 0.484 210 I N -2.048 118.582 120.570 0.100 0.000 2.610 210 I HA 0.553 4.723 4.170 0.000 0.000 0.289 210 I C -0.390 175.758 176.117 0.051 0.000 1.163 210 I CA -1.028 60.310 61.300 0.063 0.000 1.044 210 I CB 1.831 39.864 38.000 0.055 0.000 1.251 210 I HN 0.437 nan 8.210 nan 0.000 0.424 211 G N 3.064 111.895 108.800 0.051 0.000 2.338 211 G HA2 0.412 4.372 3.960 0.000 0.000 0.298 211 G HA3 0.412 4.372 3.960 0.000 0.000 0.298 211 G C -1.218 173.730 174.900 0.081 0.000 1.140 211 G CA -0.265 44.864 45.100 0.048 0.000 0.860 211 G HN 0.837 nan 8.290 nan 0.000 0.470 212 H N 1.833 120.890 119.070 -0.022 0.000 2.517 212 H HA 0.374 4.930 4.556 0.000 0.000 0.317 212 H C 1.420 176.743 175.328 -0.009 0.000 1.080 212 H CA -0.559 55.481 56.048 -0.014 0.000 1.301 212 H CB 0.981 30.733 29.762 -0.017 0.000 1.425 212 H HN 0.514 nan 8.280 nan 0.000 0.471 213 R N 2.083 122.323 120.500 -0.432 0.000 2.124 213 R HA -0.045 4.295 4.340 0.000 0.000 0.215 213 R C -0.242 175.810 176.300 -0.415 0.000 1.145 213 R CA 0.873 56.774 56.100 -0.331 0.000 0.898 213 R CB -0.229 29.939 30.300 -0.221 0.000 0.790 213 R HN 0.735 nan 8.270 nan 0.000 0.458 214 Q N -0.120 119.395 119.800 -0.476 0.000 2.541 214 Q HA -0.069 4.271 4.340 0.000 0.000 0.257 214 Q C -2.183 173.756 176.000 -0.101 0.000 1.359 214 Q CA 0.262 55.918 55.803 -0.245 0.000 0.725 214 Q CB -0.223 28.428 28.738 -0.145 0.000 0.833 214 Q HN 0.227 nan 8.270 nan 0.000 0.310 215 P HA -0.105 nan 4.420 nan 0.000 0.231 215 P C 0.685 177.976 177.300 -0.014 0.000 1.158 215 P CA 1.097 64.171 63.100 -0.043 0.000 0.763 215 P CB -0.590 31.088 31.700 -0.037 0.000 0.805 216 I N -3.527 117.060 120.570 0.027 0.000 3.957 216 I HA -0.209 3.961 4.170 0.000 0.000 0.126 216 I C -0.658 175.494 176.117 0.057 0.000 1.100 216 I CA 0.225 61.585 61.300 0.101 0.000 2.732 216 I CB -3.504 34.586 38.000 0.150 0.000 1.577 216 I HN -0.183 nan 8.210 nan 0.000 0.340 217 T N 3.170 117.729 114.554 0.009 0.000 2.750 217 T HA 0.089 4.439 4.350 0.000 0.000 0.277 217 T C 0.869 175.570 174.700 0.001 0.000 0.996 217 T CA 0.025 62.118 62.100 -0.012 0.000 1.195 217 T CB -0.080 68.776 68.868 -0.019 0.000 0.963 217 T HN 0.489 nan 8.240 nan 0.000 0.516 218 R N 2.846 123.337 120.500 -0.015 0.000 2.560 218 R HA 0.572 4.912 4.340 0.000 0.000 0.270 218 R C 0.714 177.041 176.300 0.045 0.000 1.074 218 R CA -0.645 55.467 56.100 0.020 0.000 1.140 218 R CB 0.861 31.098 30.300 -0.105 0.000 1.073 218 R HN 0.552 nan 8.270 nan 0.000 0.527 219 I N -0.264 120.374 120.570 0.112 0.000 4.701 219 I HA 0.351 4.522 4.170 0.000 0.000 0.198 219 I C 0.943 177.150 176.117 0.150 0.000 1.312 219 I CA -0.621 60.735 61.300 0.094 0.000 1.480 219 I CB 0.537 38.574 38.000 0.063 0.000 1.461 219 I HN 0.590 nan 8.210 nan 0.000 0.513 220 K N -0.409 120.064 120.400 0.122 0.000 2.908 220 K HA 0.348 4.668 4.320 0.000 0.000 0.290 220 K C -1.002 175.639 176.600 0.068 0.000 2.706 220 K CA -0.279 56.083 56.287 0.126 0.000 1.454 220 K CB 0.742 33.306 32.500 0.108 0.000 2.981 220 K HN 0.426 nan 8.250 nan 0.000 0.361 221 I N 1.063 121.666 120.570 0.054 0.000 9.142 221 I HA -0.327 3.843 4.170 0.000 0.000 0.126 221 I C 0.307 176.433 176.117 0.015 0.000 1.859 221 I CA 1.089 62.410 61.300 0.035 0.000 2.052 221 I CB -0.469 37.546 38.000 0.025 0.000 3.947 221 I HN 0.977 nan 8.210 nan 0.000 0.174 222 T N -0.270 114.289 114.554 0.008 0.000 3.417 222 T HA 0.182 4.532 4.350 0.000 0.000 0.279 222 T C 0.961 175.655 174.700 -0.011 0.000 0.918 222 T CA 0.385 62.481 62.100 -0.006 0.000 1.005 222 T CB -0.059 68.810 68.868 0.002 0.000 1.212 222 T HN 1.328 nan 8.240 nan 0.000 0.510 223 G N 4.031 112.830 108.800 -0.002 0.000 2.239 223 G HA2 0.423 4.383 3.960 0.000 0.000 0.278 223 G HA3 0.423 4.383 3.960 0.000 0.000 0.278 223 G C 0.254 175.151 174.900 -0.004 0.000 1.071 223 G CA -0.143 44.956 45.100 -0.001 0.000 1.198 223 G HN 0.935 nan 8.290 nan 0.000 0.410 224 I N 0.061 120.626 120.570 -0.008 0.000 2.793 224 I HA 0.971 5.141 4.170 0.000 0.000 0.313 224 I C -0.015 176.116 176.117 0.024 0.000 0.998 224 I CA -0.886 60.408 61.300 -0.009 0.000 1.140 224 I CB 2.728 40.710 38.000 -0.031 0.000 1.327 224 I HN 0.355 nan 8.210 nan 0.000 0.491 225 T N 1.698 116.289 114.554 0.063 0.000 2.831 225 T HA 0.473 4.823 4.350 0.000 0.000 0.333 225 T C -0.196 174.618 174.700 0.191 0.000 1.684 225 T CA 0.003 62.159 62.100 0.093 0.000 1.049 225 T CB 0.997 69.907 68.868 0.070 0.000 1.518 225 T HN 1.197 nan 8.240 nan 0.000 0.491 226 G N 0.000 108.881 108.800 0.134 0.000 5.446 226 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 226 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 226 G CA 0.000 45.177 45.100 0.128 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925