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 1tov_1_A DATA FIRST_RESID 132 DATA SEQUENCE ENESDKLNEE AAKNIMVGNR CEVTVGAQMA RRGEVAYVGA TKFKEGVWVG DATA SEQUENCE VKYDEPVGKN DGSVAGVRYF DCDPKYGGFV RPVDVKVGDF PELSIDEI 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 132 E HA 0.000 nan 4.350 nan 0.000 0.291 132 E C 0.000 176.590 176.600 -0.017 0.000 1.382 132 E CA 0.000 nan 56.400 nan 0.000 0.976 132 E CB 0.000 nan 29.700 nan 0.000 0.812 133 N N -0.315 118.377 118.700 -0.013 0.000 2.225 133 N HA -0.350 4.390 4.740 0.000 0.000 0.198 133 N C 2.014 177.513 175.510 -0.018 0.000 0.959 133 N CA 3.941 56.982 53.050 -0.014 0.000 0.915 133 N CB -0.999 nan 38.487 nan 0.000 1.072 133 N HN 1.052 nan 8.380 nan 0.000 0.620 134 E N -0.400 119.790 120.200 -0.016 0.000 2.150 134 E HA -0.076 4.274 4.350 0.000 0.000 0.193 134 E C 2.457 179.042 176.600 -0.025 0.000 0.985 134 E CA 1.326 57.716 56.400 -0.018 0.000 0.814 134 E CB -0.619 29.073 29.700 -0.013 0.000 0.752 134 E HN 0.833 nan 8.360 nan 0.000 0.466 135 S N 0.859 116.541 115.700 -0.029 0.000 2.383 135 S HA -0.127 4.344 4.470 0.000 0.000 0.227 135 S C 1.666 176.231 174.600 -0.058 0.000 1.026 135 S CA 1.239 59.414 58.200 -0.041 0.000 0.981 135 S CB -0.351 62.825 63.200 -0.041 0.000 0.818 135 S HN 0.513 nan 8.310 nan 0.000 0.472 136 D N 1.320 121.687 120.400 -0.054 0.000 2.144 136 D HA -0.075 4.565 4.640 0.000 0.000 0.200 136 D C 2.057 178.325 176.300 -0.054 0.000 0.978 136 D CA 0.836 54.797 54.000 -0.063 0.000 0.833 136 D CB -0.276 40.494 40.800 -0.050 0.000 0.961 136 D HN 0.267 nan 8.370 nan 0.000 0.470 137 K N 0.638 121.014 120.400 -0.040 0.000 2.026 137 K HA -0.045 4.275 4.320 0.000 0.000 0.208 137 K C 2.463 179.042 176.600 -0.035 0.000 1.048 137 K CA 0.396 56.664 56.287 -0.032 0.000 0.929 137 K CB -0.820 31.665 32.500 -0.024 0.000 0.713 137 K HN 0.212 nan 8.250 nan 0.000 0.439 138 L N 0.873 122.074 121.223 -0.036 0.000 2.093 138 L HA -0.129 4.212 4.340 0.000 0.000 0.208 138 L C 2.568 179.411 176.870 -0.046 0.000 1.085 138 L CA 1.505 56.324 54.840 -0.035 0.000 0.755 138 L CB -0.474 41.566 42.059 -0.032 0.000 0.904 138 L HN 0.350 nan 8.230 nan 0.000 0.435 139 N N -0.117 118.544 118.700 -0.066 0.000 2.142 139 N HA -0.172 4.568 4.740 0.000 0.000 0.186 139 N C 1.750 177.216 175.510 -0.073 0.000 1.023 139 N CA 1.130 54.127 53.050 -0.087 0.000 0.852 139 N CB -0.003 38.400 38.487 -0.140 0.000 0.998 139 N HN 0.387 nan 8.380 nan 0.000 0.424 140 E N 0.574 120.737 120.200 -0.062 0.000 2.106 140 E HA -0.119 4.231 4.350 0.000 0.000 0.192 140 E C 1.570 178.149 176.600 -0.035 0.000 0.984 140 E CA 0.679 57.050 56.400 -0.048 0.000 0.806 140 E CB 0.168 29.843 29.700 -0.041 0.000 0.750 140 E HN 0.249 nan 8.360 nan 0.000 0.458 141 E N 0.245 120.426 120.200 -0.031 0.000 2.047 141 E HA -0.137 4.213 4.350 0.000 0.000 0.191 141 E C 2.012 178.601 176.600 -0.020 0.000 0.987 141 E CA 0.984 57.371 56.400 -0.022 0.000 0.799 141 E CB -0.187 29.502 29.700 -0.019 0.000 0.752 141 E HN 0.215 nan 8.360 nan 0.000 0.449 142 A N 1.074 123.880 122.820 -0.024 0.000 2.019 142 A HA -0.058 4.262 4.320 0.000 0.000 0.219 142 A C 2.298 179.871 177.584 -0.018 0.000 1.164 142 A CA 1.793 53.819 52.037 -0.018 0.000 0.644 142 A CB -0.345 18.641 19.000 -0.023 0.000 0.805 142 A HN 0.245 nan 8.150 nan 0.000 0.449 143 A N -0.564 122.240 122.820 -0.026 0.000 2.016 143 A HA 0.202 4.522 4.320 0.000 0.000 0.217 143 A C 2.283 179.856 177.584 -0.018 0.000 1.162 143 A CA 1.976 54.000 52.037 -0.023 0.000 0.662 143 A CB -0.721 18.260 19.000 -0.032 0.000 0.812 143 A HN 0.649 nan 8.150 nan 0.000 0.450 144 K N 1.495 121.885 120.400 -0.017 0.000 2.160 144 K HA -0.203 4.117 4.320 0.000 0.000 0.206 144 K C 1.312 177.906 176.600 -0.010 0.000 1.047 144 K CA 1.944 58.222 56.287 -0.014 0.000 0.930 144 K CB -1.095 31.397 32.500 -0.013 0.000 0.720 144 K HN 0.905 nan 8.250 nan 0.000 0.450 145 N N -0.282 118.415 118.700 -0.006 0.000 2.236 145 N HA 0.085 4.826 4.740 0.000 0.000 0.196 145 N C -0.055 175.456 175.510 0.001 0.000 1.114 145 N CA -0.145 52.904 53.050 -0.000 0.000 0.859 145 N CB 0.131 38.622 38.487 0.007 0.000 0.982 145 N HN 0.469 nan 8.380 nan 0.000 0.493 146 I N 2.105 122.672 120.570 -0.004 0.000 2.337 146 I HA 0.188 4.358 4.170 0.000 0.000 0.291 146 I C -0.106 176.001 176.117 -0.016 0.000 1.046 146 I CA -0.105 61.191 61.300 -0.006 0.000 1.324 146 I CB 0.685 38.680 38.000 -0.007 0.000 1.409 146 I HN -0.142 nan 8.210 nan 0.000 0.494 147 M N 6.095 125.685 119.600 -0.017 0.000 2.456 147 M HA 0.377 4.858 4.480 0.000 0.000 0.324 147 M C -0.282 175.998 176.300 -0.034 0.000 1.124 147 M CA -1.034 54.250 55.300 -0.025 0.000 0.959 147 M CB 1.770 34.360 32.600 -0.017 0.000 1.692 147 M HN 0.075 nan 8.290 nan 0.000 0.444 148 V N 2.480 122.366 119.914 -0.045 0.000 2.617 148 V HA 0.307 4.427 4.120 0.000 0.000 0.304 148 V C 1.368 177.440 176.094 -0.037 0.000 1.040 148 V CA 1.925 64.194 62.300 -0.051 0.000 1.149 148 V CB 0.170 31.964 31.823 -0.049 0.000 0.914 148 V HN 1.174 nan 8.190 nan 0.000 0.487 149 G N 3.748 112.522 108.800 -0.043 0.000 2.232 149 G HA2 -0.240 3.720 3.960 0.000 0.000 0.226 149 G HA3 -0.240 3.720 3.960 0.000 0.000 0.226 149 G C 0.198 175.088 174.900 -0.016 0.000 0.996 149 G CA 0.139 45.223 45.100 -0.027 0.000 0.626 149 G HN 0.676 nan 8.290 nan 0.000 0.509 150 N N 1.415 120.106 118.700 -0.015 0.000 2.458 150 N HA 0.319 5.059 4.740 0.000 0.000 0.258 150 N C 0.566 176.087 175.510 0.019 0.000 1.219 150 N CA -0.357 52.699 53.050 0.009 0.000 0.902 150 N CB 0.368 38.864 38.487 0.015 0.000 1.076 150 N HN 0.121 nan 8.380 nan 0.000 0.455 151 R N 1.203 121.740 120.500 0.061 0.000 2.641 151 R HA 0.308 4.648 4.340 0.000 0.000 0.269 151 R C -0.119 176.274 176.300 0.155 0.000 1.074 151 R CA -0.199 55.961 56.100 0.101 0.000 1.133 151 R CB 0.110 30.495 30.300 0.142 0.000 1.029 151 R HN 0.759 nan 8.270 nan 0.000 0.488 152 C N -1.233 118.115 119.300 0.080 0.000 3.288 152 C HA 0.600 5.060 4.460 0.000 0.000 0.318 152 C C -0.745 174.021 174.990 -0.373 0.000 1.356 152 C CA -0.963 57.995 59.018 -0.099 0.000 1.359 152 C CB 2.026 29.705 27.740 -0.102 0.000 1.688 152 C HN 0.880 nan 8.230 nan 0.000 0.467 153 E N 1.091 120.864 120.200 -0.712 0.000 2.224 153 E HA 0.631 4.982 4.350 0.000 0.000 0.265 153 E C -1.536 174.890 176.600 -0.290 0.000 0.878 153 E CA -0.420 55.626 56.400 -0.590 0.000 0.759 153 E CB 2.093 31.170 29.700 -1.039 0.000 1.164 153 E HN 0.690 nan 8.360 nan 0.000 0.414 154 V N 3.722 123.582 119.914 -0.090 0.000 2.394 154 V HA 0.356 4.476 4.120 0.000 0.000 0.282 154 V C 0.033 176.126 176.094 -0.000 0.000 1.031 154 V CA -0.452 61.851 62.300 0.005 0.000 0.881 154 V CB 1.372 33.295 31.823 0.166 0.000 0.982 154 V HN 0.806 nan 8.190 nan 0.000 0.451 155 T N 1.790 116.339 114.554 -0.007 0.000 2.934 155 T HA 0.610 4.960 4.350 0.000 0.000 0.328 155 T C -0.780 173.930 174.700 0.017 0.000 1.068 155 T CA -0.595 61.503 62.100 -0.003 0.000 1.018 155 T CB 1.040 69.899 68.868 -0.015 0.000 1.009 155 T HN 0.219 nan 8.240 nan 0.000 0.471 156 V N 4.508 124.437 119.914 0.026 0.000 2.333 156 V HA 0.673 4.793 4.120 0.000 0.000 0.274 156 V C 1.484 177.592 176.094 0.023 0.000 1.028 156 V CA 0.764 63.087 62.300 0.038 0.000 0.851 156 V CB 0.258 32.119 31.823 0.063 0.000 1.000 156 V HN 1.357 nan 8.190 nan 0.000 0.456 157 G N 5.519 114.332 108.800 0.023 0.000 2.660 157 G HA2 -0.293 3.667 3.960 0.000 0.000 0.321 157 G HA3 -0.293 3.667 3.960 0.000 0.000 0.321 157 G C 1.099 176.004 174.900 0.008 0.000 1.246 157 G CA 0.788 45.898 45.100 0.016 0.000 1.000 157 G HN 1.426 nan 8.290 nan 0.000 0.550 158 A N -0.062 122.761 122.820 0.005 0.000 2.178 158 A HA 0.395 4.715 4.320 0.000 0.000 0.211 158 A C 1.434 179.014 177.584 -0.006 0.000 1.157 158 A CA 1.494 53.531 52.037 -0.000 0.000 0.780 158 A CB -0.109 18.890 19.000 -0.001 0.000 0.828 158 A HN 0.666 nan 8.150 nan 0.000 0.476 159 Q N -0.810 118.985 119.800 -0.009 0.000 2.474 159 Q HA 0.215 4.555 4.340 0.000 0.000 0.256 159 Q C -0.068 175.918 176.000 -0.023 0.000 1.048 159 Q CA -0.280 55.511 55.803 -0.021 0.000 0.922 159 Q CB 0.429 29.151 28.738 -0.027 0.000 1.288 159 Q HN 0.503 nan 8.270 nan 0.000 0.484 160 M N 1.441 121.020 119.600 -0.034 0.000 2.249 160 M HA 0.125 4.605 4.480 0.000 0.000 0.340 160 M C -0.730 175.546 176.300 -0.040 0.000 1.166 160 M CA 0.366 55.646 55.300 -0.034 0.000 1.115 160 M CB 0.600 33.176 32.600 -0.040 0.000 1.606 160 M HN 0.617 nan 8.290 nan 0.000 0.448 161 A N 5.794 128.597 122.820 -0.029 0.000 2.511 161 A HA 0.392 4.712 4.320 0.000 0.000 0.242 161 A C -0.317 177.244 177.584 -0.039 0.000 1.069 161 A CA 0.076 52.093 52.037 -0.033 0.000 0.763 161 A CB 0.061 19.045 19.000 -0.028 0.000 1.001 161 A HN 0.877 nan 8.150 nan 0.000 0.498 162 R N 1.552 122.033 120.500 -0.031 0.000 2.561 162 R HA 0.468 4.808 4.340 0.000 0.000 0.297 162 R C -0.606 175.747 176.300 0.089 0.000 0.969 162 R CA -0.606 55.486 56.100 -0.013 0.000 0.879 162 R CB 2.305 32.501 30.300 -0.172 0.000 1.178 162 R HN 0.822 nan 8.270 nan 0.000 0.445 163 R N 0.672 121.231 120.500 0.099 0.000 2.573 163 R HA 0.726 5.066 4.340 0.000 0.000 0.272 163 R C 0.094 176.499 176.300 0.175 0.000 1.009 163 R CA -0.594 55.560 56.100 0.090 0.000 1.059 163 R CB 1.824 32.174 30.300 0.085 0.000 1.112 163 R HN 0.820 nan 8.270 nan 0.000 0.517 164 G N 0.141 108.986 108.800 0.075 0.000 2.450 164 G HA2 0.123 4.083 3.960 0.000 0.000 0.273 164 G HA3 0.123 4.083 3.960 0.000 0.000 0.273 164 G C -1.704 173.178 174.900 -0.030 0.000 1.221 164 G CA -0.480 44.639 45.100 0.032 0.000 0.900 164 G HN 0.477 nan 8.290 nan 0.000 0.483 165 E N -0.444 119.700 120.200 -0.093 0.000 2.266 165 E HA 0.545 4.895 4.350 0.000 0.000 0.268 165 E C -0.827 175.663 176.600 -0.183 0.000 0.879 165 E CA -0.666 55.678 56.400 -0.093 0.000 0.762 165 E CB 2.565 32.230 29.700 -0.058 0.000 1.199 165 E HN 0.285 nan 8.360 nan 0.000 0.422 166 V N 3.338 123.161 119.914 -0.152 0.000 2.529 166 V HA 0.153 4.273 4.120 0.000 0.000 0.292 166 V C 0.834 176.793 176.094 -0.225 0.000 1.028 166 V CA 0.923 63.108 62.300 -0.192 0.000 1.074 166 V CB 0.789 32.547 31.823 -0.110 0.000 0.958 166 V HN 0.836 nan 8.190 nan 0.000 0.481 167 A N 4.602 127.188 122.820 -0.389 0.000 2.324 167 A HA 0.412 4.732 4.320 0.000 0.000 0.220 167 A C 0.123 177.608 177.584 -0.164 0.000 1.209 167 A CA 0.181 51.980 52.037 -0.398 0.000 0.918 167 A CB 0.364 18.860 19.000 -0.841 0.000 0.959 167 A HN 0.771 nan 8.150 nan 0.000 0.507 168 Y N -1.233 118.904 120.300 -0.271 0.000 2.474 168 Y HA 0.478 5.028 4.550 0.000 0.000 0.326 168 Y C -1.877 174.053 175.900 0.048 0.000 1.160 168 Y CA -0.988 57.110 58.100 -0.003 0.000 1.056 168 Y CB 1.781 40.363 38.460 0.205 0.000 1.330 168 Y HN -0.044 nan 8.280 nan 0.000 0.447 169 V N 5.149 124.948 119.914 -0.193 0.000 2.612 169 V HA 0.956 5.076 4.120 0.000 0.000 0.301 169 V C -0.019 175.977 176.094 -0.164 0.000 1.059 169 V CA 0.072 62.348 62.300 -0.040 0.000 0.886 169 V CB 0.911 32.704 31.823 -0.049 0.000 1.007 169 V HN 1.278 nan 8.190 nan 0.000 0.426 170 G N 3.126 111.974 108.800 0.080 0.000 2.320 170 G HA2 0.584 4.545 3.960 0.000 0.000 0.274 170 G HA3 0.584 4.545 3.960 0.000 0.000 0.274 170 G C -0.528 174.526 174.900 0.258 0.000 1.324 170 G CA 0.040 45.185 45.100 0.076 0.000 0.957 170 G HN 1.347 nan 8.290 nan 0.000 0.481 171 A N -0.472 122.461 122.820 0.188 0.000 2.351 171 A HA 0.845 5.165 4.320 0.000 0.000 0.257 171 A C 0.917 178.610 177.584 0.181 0.000 1.087 171 A CA 1.272 53.409 52.037 0.166 0.000 0.798 171 A CB 0.264 19.317 19.000 0.088 0.000 1.033 171 A HN 2.291 nan 8.150 nan 0.000 0.488 172 T N -1.396 113.105 114.554 -0.087 0.000 2.831 172 T HA 0.509 4.859 4.350 0.000 0.000 0.287 172 T C 0.426 174.957 174.700 -0.282 0.000 1.070 172 T CA -0.662 61.220 62.100 -0.363 0.000 1.010 172 T CB 1.284 69.259 68.868 -1.490 0.000 1.264 172 T HN 0.494 nan 8.240 nan 0.000 0.532 173 K N -0.451 119.855 120.400 -0.156 0.000 2.361 173 K HA 0.191 4.511 4.320 0.000 0.000 0.196 173 K C 1.361 177.901 176.600 -0.099 0.000 1.039 173 K CA 0.570 56.822 56.287 -0.057 0.000 1.001 173 K CB -0.224 32.316 32.500 0.068 0.000 0.795 173 K HN 0.650 nan 8.250 nan 0.000 0.495 174 F N 0.322 120.183 119.950 -0.147 0.000 2.619 174 F HA 0.312 4.839 4.527 0.000 0.000 0.293 174 F C 0.349 176.066 175.800 -0.137 0.000 1.119 174 F CA -0.289 57.599 58.000 -0.186 0.000 1.445 174 F CB 0.122 38.932 39.000 -0.317 0.000 1.119 174 F HN -0.302 nan 8.300 nan 0.000 0.573 175 K N 1.270 121.526 120.400 -0.241 0.000 2.578 175 K HA 0.123 4.443 4.320 0.000 0.000 0.269 175 K C -0.685 176.002 176.600 0.144 0.000 0.941 175 K CA -0.800 55.541 56.287 0.088 0.000 0.847 175 K CB 1.509 34.232 32.500 0.370 0.000 1.397 175 K HN 0.123 nan 8.250 nan 0.000 0.422 176 E N 1.819 122.105 120.200 0.142 0.000 2.442 176 E HA 0.326 4.676 4.350 0.000 0.000 0.260 176 E C 0.516 177.174 176.600 0.096 0.000 1.148 176 E CA 0.591 57.048 56.400 0.094 0.000 0.976 176 E CB 0.263 29.995 29.700 0.052 0.000 0.967 176 E HN 0.857 nan 8.360 nan 0.000 0.454 177 G N -0.432 108.368 108.800 -0.001 0.000 2.660 177 G HA2 -0.170 3.790 3.960 0.000 0.000 0.247 177 G HA3 -0.170 3.790 3.960 0.000 0.000 0.247 177 G C -0.684 174.105 174.900 -0.184 0.000 1.328 177 G CA -0.345 44.682 45.100 -0.121 0.000 0.884 177 G HN 0.626 nan 8.290 nan 0.000 0.531 178 V N 0.065 119.801 119.914 -0.296 0.000 2.509 178 V HA 0.681 4.801 4.120 0.000 0.000 0.284 178 V C -0.095 175.727 176.094 -0.453 0.000 1.047 178 V CA 0.108 62.278 62.300 -0.215 0.000 0.952 178 V CB 1.214 32.961 31.823 -0.127 0.000 0.988 178 V HN 0.648 nan 8.190 nan 0.000 0.469 179 W N 2.197 123.547 121.300 0.084 0.000 2.844 179 W HA 0.711 5.371 4.660 0.000 0.000 0.340 179 W C -0.875 175.831 176.519 0.311 0.000 1.093 179 W CA -0.772 56.690 57.345 0.195 0.000 1.212 179 W CB 2.035 31.573 29.460 0.131 0.000 1.422 179 W HN 0.272 nan 8.180 nan 0.000 0.515 180 V N 2.693 122.936 119.914 0.548 0.000 2.357 180 V HA 0.629 4.750 4.120 0.000 0.000 0.284 180 V C 0.354 176.590 176.094 0.236 0.000 1.018 180 V CA -0.848 61.649 62.300 0.328 0.000 0.841 180 V CB 0.972 32.871 31.823 0.126 0.000 0.991 180 V HN 0.695 nan 8.190 nan 0.000 0.437 181 G N 3.890 112.701 108.800 0.018 0.000 2.333 181 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 181 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 181 G C -0.727 173.707 174.900 -0.776 0.000 1.150 181 G CA -0.213 44.444 45.100 -0.737 0.000 0.895 181 G HN 0.537 nan 8.290 nan 0.000 0.444 182 V N 2.605 122.074 119.914 -0.742 0.000 2.555 182 V HA 0.396 4.516 4.120 0.000 0.000 0.302 182 V C 0.147 175.841 176.094 -0.667 0.000 1.038 182 V CA -1.031 60.852 62.300 -0.696 0.000 0.887 182 V CB 1.985 33.371 31.823 -0.729 0.000 0.991 182 V HN 0.746 nan 8.190 nan 0.000 0.434 183 K N 3.930 124.043 120.400 -0.477 0.000 2.266 183 K HA 0.402 4.722 4.320 0.000 0.000 0.274 183 K C -1.100 175.443 176.600 -0.095 0.000 1.090 183 K CA -0.435 55.761 56.287 -0.151 0.000 0.925 183 K CB 0.277 32.740 32.500 -0.062 0.000 1.225 183 K HN 0.569 nan 8.250 nan 0.000 0.458 184 Y N 1.747 122.123 120.300 0.126 0.000 2.357 184 Y HA -0.059 4.491 4.550 0.000 0.000 0.340 184 Y C 1.384 177.403 175.900 0.197 0.000 1.260 184 Y CA -0.085 58.080 58.100 0.109 0.000 1.425 184 Y CB 0.674 39.167 38.460 0.055 0.000 1.326 184 Y HN 0.648 nan 8.280 nan 0.000 0.580 185 D N 0.105 120.701 120.400 0.327 0.000 2.144 185 D HA -0.085 4.555 4.640 0.000 0.000 0.200 185 D C 0.247 176.735 176.300 0.313 0.000 0.978 185 D CA 1.362 55.515 54.000 0.255 0.000 0.833 185 D CB 0.265 41.163 40.800 0.163 0.000 0.961 185 D HN 0.499 nan 8.370 nan 0.000 0.470 186 E N -0.140 120.175 120.200 0.192 0.000 2.249 186 E HA 0.262 4.612 4.350 0.000 0.000 0.263 186 E C -2.301 174.070 176.600 -0.381 0.000 0.950 186 E CA -2.183 54.229 56.400 0.021 0.000 0.827 186 E CB 1.489 31.165 29.700 -0.039 0.000 1.220 186 E HN -0.087 nan 8.360 nan 0.000 0.411 187 P HA 0.028 nan 4.420 nan 0.000 0.235 187 P C 0.590 177.616 177.300 -0.456 0.000 1.765 187 P CA 0.232 62.737 63.100 -0.991 0.000 1.034 187 P CB -0.422 30.816 31.700 -0.770 0.000 1.984 188 V N -1.408 118.266 119.914 -0.399 0.000 3.276 188 V HA 0.500 4.620 4.120 0.000 0.000 0.319 188 V C 0.792 176.646 176.094 -0.399 0.000 1.427 188 V CA 0.027 62.101 62.300 -0.376 0.000 1.102 188 V CB 0.318 31.882 31.823 -0.432 0.000 1.020 188 V HN 0.205 nan 8.190 nan 0.000 0.456 189 G N 0.436 109.113 108.800 -0.204 0.000 2.583 189 G HA2 0.501 4.461 3.960 0.000 0.000 0.280 189 G HA3 0.501 4.461 3.960 0.000 0.000 0.280 189 G C 0.278 175.187 174.900 0.015 0.000 1.376 189 G CA -0.472 44.653 45.100 0.041 0.000 1.043 189 G HN 0.204 nan 8.290 nan 0.000 0.538 190 K N -0.723 119.720 120.400 0.070 0.000 2.440 190 K HA 0.147 4.467 4.320 0.000 0.000 0.207 190 K C -0.106 176.500 176.600 0.010 0.000 1.112 190 K CA 0.025 56.323 56.287 0.018 0.000 1.036 190 K CB 0.647 33.153 32.500 0.010 0.000 0.935 190 K HN 0.623 nan 8.250 nan 0.000 0.564 191 N N -0.268 118.453 118.700 0.036 0.000 2.972 191 N HA 0.039 4.779 4.740 0.000 0.000 0.262 191 N C -0.868 174.642 175.510 -0.000 0.000 1.478 191 N CA -0.723 52.327 53.050 0.000 0.000 0.841 191 N CB 0.560 39.036 38.487 -0.017 0.000 1.512 191 N HN -0.187 nan 8.380 nan 0.000 0.548 192 D N -2.227 118.139 120.400 -0.057 0.000 2.463 192 D HA 0.252 4.892 4.640 0.000 0.000 0.224 192 D C 0.869 177.017 176.300 -0.255 0.000 1.174 192 D CA 0.148 54.105 54.000 -0.071 0.000 0.829 192 D CB -0.575 40.204 40.800 -0.037 0.000 0.993 192 D HN 1.058 nan 8.370 nan 0.000 0.497 193 G N 0.234 108.714 108.800 -0.533 0.000 2.194 193 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 193 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 193 G C 0.245 174.837 174.900 -0.512 0.000 0.987 193 G CA 0.241 44.590 45.100 -1.251 0.000 0.635 193 G HN 0.902 nan 8.290 nan 0.000 0.520 194 S N -0.937 114.652 115.700 -0.185 0.000 2.532 194 S HA 0.857 5.327 4.470 0.000 0.000 0.301 194 S C -0.658 173.982 174.600 0.066 0.000 1.083 194 S CA -0.339 57.864 58.200 0.004 0.000 1.025 194 S CB 3.231 66.394 63.200 -0.061 0.000 1.056 194 S HN 1.133 nan 8.310 nan 0.000 0.494 195 V N 1.631 121.636 119.914 0.152 0.000 2.686 195 V HA 0.773 4.894 4.120 0.000 0.000 0.306 195 V C 0.606 176.721 176.094 0.036 0.000 1.065 195 V CA -0.195 62.112 62.300 0.013 0.000 0.894 195 V CB 0.854 32.553 31.823 -0.207 0.000 1.004 195 V HN 2.008 nan 8.190 nan 0.000 0.424 196 A N 3.520 126.322 122.820 -0.030 0.000 2.783 196 A HA 0.038 4.358 4.320 0.000 0.000 0.292 196 A C 1.762 179.339 177.584 -0.011 0.000 1.495 196 A CA 1.522 53.550 52.037 -0.015 0.000 0.787 196 A CB -1.569 17.436 19.000 0.008 0.000 1.017 196 A HN 2.801 nan 8.150 nan 0.000 0.516 197 G N -3.911 104.875 108.800 -0.024 0.000 2.179 197 G HA2 -0.008 3.952 3.960 0.000 0.000 0.260 197 G HA3 -0.008 3.952 3.960 0.000 0.000 0.260 197 G C 0.290 175.149 174.900 -0.068 0.000 0.977 197 G CA 0.533 45.609 45.100 -0.040 0.000 0.641 197 G HN 1.864 nan 8.290 nan 0.000 0.533 198 V N 1.032 120.895 119.914 -0.085 0.000 2.370 198 V HA 0.558 4.678 4.120 0.000 0.000 0.283 198 V C 0.748 176.635 176.094 -0.345 0.000 1.023 198 V CA -0.769 61.392 62.300 -0.230 0.000 0.857 198 V CB 1.509 33.161 31.823 -0.286 0.000 0.985 198 V HN 0.462 nan 8.190 nan 0.000 0.443 199 R N 2.985 123.290 120.500 -0.325 0.000 2.308 199 R HA 0.334 4.675 4.340 0.000 0.000 0.305 199 R C -0.380 175.699 176.300 -0.368 0.000 1.053 199 R CA 0.061 56.011 56.100 -0.250 0.000 0.957 199 R CB 0.565 30.787 30.300 -0.129 0.000 1.022 199 R HN 0.705 nan 8.270 nan 0.000 0.461 200 Y N 3.920 124.214 120.300 -0.010 0.000 2.607 200 Y HA 0.225 4.775 4.550 0.000 0.000 0.276 200 Y C -0.063 176.029 175.900 0.321 0.000 1.117 200 Y CA 0.018 58.176 58.100 0.098 0.000 1.273 200 Y CB 0.474 38.970 38.460 0.060 0.000 1.282 200 Y HN 0.555 nan 8.280 nan 0.000 0.514 201 F N -2.672 117.423 119.950 0.241 0.000 2.745 201 F HA 0.612 5.139 4.527 0.000 0.000 0.316 201 F C -1.602 174.252 175.800 0.090 0.000 1.155 201 F CA -1.739 56.356 58.000 0.159 0.000 0.937 201 F CB 1.018 40.103 39.000 0.143 0.000 1.361 201 F HN -0.383 nan 8.300 nan 0.000 0.472 202 D N 1.553 122.101 120.400 0.247 0.000 2.256 202 D HA 0.551 5.191 4.640 0.000 0.000 0.240 202 D C -0.775 175.620 176.300 0.158 0.000 1.062 202 D CA 0.211 54.270 54.000 0.098 0.000 0.832 202 D CB 1.904 42.754 40.800 0.085 0.000 1.135 202 D HN 1.000 nan 8.370 nan 0.000 0.484 203 C N 0.351 119.685 119.300 0.057 0.000 3.295 203 C HA 0.418 4.878 4.460 0.000 0.000 0.341 203 C C -0.985 174.026 174.990 0.034 0.000 1.418 203 C CA -0.961 58.104 59.018 0.079 0.000 1.240 203 C CB 1.242 29.109 27.740 0.212 0.000 1.562 203 C HN 0.376 nan 8.230 nan 0.000 0.457 204 D N 2.214 122.623 120.400 0.014 0.000 2.362 204 D HA 0.445 5.085 4.640 0.000 0.000 0.242 204 D C -2.410 174.014 176.300 0.207 0.000 1.132 204 D CA -0.867 53.165 54.000 0.053 0.000 0.907 204 D CB 0.408 41.161 40.800 -0.078 0.000 1.195 204 D HN 0.432 nan 8.370 nan 0.000 0.429 205 P HA -0.077 nan 4.420 nan 0.000 0.261 205 P C 0.071 177.484 177.300 0.187 0.000 1.173 205 P CA 0.514 63.693 63.100 0.131 0.000 0.760 205 P CB 0.368 32.117 31.700 0.081 0.000 0.783 206 K N 0.890 121.348 120.400 0.097 0.000 3.500 206 K HA -0.231 4.089 4.320 0.000 0.000 0.313 206 K C 0.436 177.014 176.600 -0.038 0.000 1.338 206 K CA 1.352 57.641 56.287 0.003 0.000 0.963 206 K CB -2.554 29.895 32.500 -0.085 0.000 1.267 206 K HN 0.543 nan 8.250 nan 0.000 0.448 207 Y N 0.351 120.718 120.300 0.112 0.000 2.458 207 Y HA 0.283 4.833 4.550 0.000 0.000 0.256 207 Y C 1.725 177.785 175.900 0.266 0.000 1.159 207 Y CA 0.462 58.675 58.100 0.187 0.000 1.261 207 Y CB 1.138 39.678 38.460 0.135 0.000 1.119 207 Y HN 0.190 nan 8.280 nan 0.000 0.524 208 G N -0.518 108.481 108.800 0.331 0.000 2.420 208 G HA2 0.584 4.545 3.960 0.000 0.000 0.331 208 G HA3 0.584 4.545 3.960 0.000 0.000 0.331 208 G C -0.627 174.423 174.900 0.250 0.000 1.168 208 G CA -0.462 44.823 45.100 0.308 0.000 0.936 208 G HN 0.179 nan 8.290 nan 0.000 0.479 209 G N -0.725 108.153 108.800 0.130 0.000 2.733 209 G HA2 0.562 4.522 3.960 0.000 0.000 0.297 209 G HA3 0.562 4.522 3.960 0.000 0.000 0.297 209 G C -1.830 173.019 174.900 -0.085 0.000 1.422 209 G CA -0.631 44.547 45.100 0.130 0.000 0.942 209 G HN 0.384 nan 8.290 nan 0.000 0.510 210 F N 1.083 121.113 119.950 0.135 0.000 2.444 210 F HA 0.676 5.203 4.527 0.000 0.000 0.342 210 F C 0.540 176.534 175.800 0.324 0.000 1.121 210 F CA -0.576 57.539 58.000 0.193 0.000 0.997 210 F CB 2.305 41.331 39.000 0.043 0.000 1.130 210 F HN 0.459 nan 8.300 nan 0.000 0.454 211 V N 0.891 121.181 119.914 0.628 0.000 3.130 211 V HA 0.685 4.805 4.120 0.000 0.000 0.310 211 V C -0.481 175.855 176.094 0.405 0.000 1.158 211 V CA -1.359 61.258 62.300 0.527 0.000 1.029 211 V CB 1.857 33.841 31.823 0.268 0.000 1.057 211 V HN 0.523 nan 8.190 nan 0.000 0.436 212 R N 1.717 122.284 120.500 0.111 0.000 2.594 212 R HA 0.347 4.687 4.340 0.000 0.000 0.272 212 R C -1.863 174.405 176.300 -0.054 0.000 1.074 212 R CA -2.119 53.881 56.100 -0.165 0.000 1.105 212 R CB 0.474 30.631 30.300 -0.239 0.000 1.008 212 R HN 0.563 nan 8.270 nan 0.000 0.472 213 P HA -0.175 nan 4.420 nan 0.000 0.217 213 P C 1.294 178.573 177.300 -0.034 0.000 1.148 213 P CA 1.203 64.279 63.100 -0.041 0.000 0.828 213 P CB 0.059 31.724 31.700 -0.057 0.000 0.783 214 V N -3.236 116.649 119.914 -0.047 0.000 2.867 214 V HA -0.135 3.985 4.120 0.000 0.000 0.260 214 V C 1.199 177.284 176.094 -0.014 0.000 1.099 214 V CA 1.973 64.255 62.300 -0.030 0.000 1.122 214 V CB -1.293 30.509 31.823 -0.035 0.000 0.708 214 V HN 0.009 nan 8.190 nan 0.000 0.490 215 D N 0.227 120.623 120.400 -0.006 0.000 2.340 215 D HA 0.275 4.915 4.640 0.000 0.000 0.217 215 D C 0.250 176.548 176.300 -0.004 0.000 1.081 215 D CA 0.391 54.396 54.000 0.008 0.000 0.842 215 D CB 1.015 41.838 40.800 0.037 0.000 0.934 215 D HN 0.466 nan 8.370 nan 0.000 0.511 216 V N 0.969 120.873 119.914 -0.016 0.000 2.487 216 V HA 0.292 4.413 4.120 0.000 0.000 0.298 216 V C -0.040 176.027 176.094 -0.044 0.000 1.028 216 V CA -0.857 61.418 62.300 -0.041 0.000 0.860 216 V CB 2.427 34.234 31.823 -0.027 0.000 0.991 216 V HN -0.223 nan 8.190 nan 0.000 0.427 217 K N 3.441 123.784 120.400 -0.095 0.000 2.274 217 K HA 0.728 5.048 4.320 0.000 0.000 0.262 217 K C -0.641 175.967 176.600 0.013 0.000 0.961 217 K CA -0.612 55.660 56.287 -0.025 0.000 0.833 217 K CB 2.234 34.728 32.500 -0.009 0.000 1.102 217 K HN 0.624 nan 8.250 nan 0.000 0.436 218 V N -0.615 119.390 119.914 0.152 0.000 2.732 218 V HA 0.987 5.107 4.120 0.000 0.000 0.310 218 V C 0.380 176.672 176.094 0.330 0.000 1.053 218 V CA -0.214 62.214 62.300 0.214 0.000 0.957 218 V CB 1.093 32.972 31.823 0.094 0.000 1.018 218 V HN 0.950 nan 8.190 nan 0.000 0.452 219 G N 1.956 110.945 108.800 0.315 0.000 2.356 219 G HA2 0.151 4.111 3.960 0.000 0.000 0.266 219 G HA3 0.151 4.111 3.960 0.000 0.000 0.266 219 G C -1.559 173.328 174.900 -0.022 0.000 1.312 219 G CA -0.176 44.970 45.100 0.078 0.000 0.922 219 G HN 0.903 nan 8.290 nan 0.000 0.480 220 D N 0.575 120.815 120.400 -0.266 0.000 2.435 220 D HA 0.494 5.134 4.640 0.000 0.000 0.230 220 D C -0.849 175.204 176.300 -0.410 0.000 1.215 220 D CA -0.092 53.770 54.000 -0.230 0.000 0.947 220 D CB -0.513 40.172 40.800 -0.191 0.000 1.048 220 D HN 0.181 nan 8.370 nan 0.000 0.512 221 F N 4.951 124.906 119.950 0.008 0.000 2.451 221 F HA 0.315 4.842 4.527 0.000 0.000 0.367 221 F C -1.800 174.011 175.800 0.017 0.000 1.100 221 F CA -1.904 56.105 58.000 0.014 0.000 1.171 221 F CB 1.398 40.409 39.000 0.018 0.000 1.405 221 F HN 0.130 nan 8.300 nan 0.000 0.482 222 P HA 0.043 nan 4.420 nan 0.000 0.274 222 P C -0.321 177.042 177.300 0.105 0.000 1.246 222 P CA -0.420 62.735 63.100 0.092 0.000 0.795 222 P CB 1.024 32.752 31.700 0.047 0.000 1.006 223 E N 1.056 121.306 120.200 0.083 0.000 2.415 223 E HA 0.043 4.393 4.350 0.000 0.000 0.263 223 E C -0.438 176.204 176.600 0.070 0.000 0.995 223 E CA -0.248 56.200 56.400 0.081 0.000 0.915 223 E CB -0.061 29.680 29.700 0.070 0.000 0.951 223 E HN 0.341 nan 8.360 nan 0.000 0.449 224 L N 5.337 126.602 121.223 0.071 0.000 2.462 224 L HA 0.117 4.457 4.340 0.000 0.000 0.283 224 L C -0.304 176.593 176.870 0.045 0.000 1.166 224 L CA 0.046 54.920 54.840 0.056 0.000 0.964 224 L CB -0.198 41.893 42.059 0.054 0.000 1.294 224 L HN 0.483 nan 8.230 nan 0.000 0.449 225 S N 3.174 118.897 115.700 0.039 0.000 2.535 225 S HA 0.684 5.155 4.470 0.000 0.000 0.272 225 S C -0.918 173.698 174.600 0.027 0.000 1.149 225 S CA -0.880 57.340 58.200 0.033 0.000 0.888 225 S CB 1.628 64.850 63.200 0.037 0.000 1.110 225 S HN 0.291 nan 8.310 nan 0.000 0.463 226 I N 2.679 123.262 120.570 0.022 0.000 2.410 226 I HA 0.350 4.520 4.170 0.000 0.000 0.286 226 I C -0.082 176.046 176.117 0.017 0.000 1.009 226 I CA -0.721 60.590 61.300 0.018 0.000 1.111 226 I CB 1.827 39.837 38.000 0.016 0.000 1.262 226 I HN 0.675 nan 8.210 nan 0.000 0.443 227 D N 3.683 124.093 120.400 0.016 0.000 2.110 227 D HA -0.026 4.614 4.640 0.000 0.000 0.202 227 D C 0.524 176.831 176.300 0.012 0.000 0.975 227 D CA 1.436 55.444 54.000 0.014 0.000 0.839 227 D CB 0.436 41.244 40.800 0.013 0.000 0.996 227 D HN 0.598 nan 8.370 nan 0.000 0.464 228 E N -0.594 119.612 120.200 0.011 0.000 2.354 228 E HA 0.491 4.841 4.350 0.000 0.000 0.283 228 E C -1.628 174.977 176.600 0.008 0.000 0.938 228 E CA -0.454 55.952 56.400 0.009 0.000 0.777 228 E CB 1.834 31.539 29.700 0.008 0.000 1.222 228 E HN -0.002 nan 8.360 nan 0.000 0.423 229 I N 0.000 120.575 120.570 0.008 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.304 61.300 0.007 0.000 1.566 229 I CB 0.000 38.005 38.000 0.008 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494