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 1oi0_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSSMKISRGL LKTILEAAKS AHPDEFIALL SGSKDVMDEL IFLXXXXXXX DATA SEQUENCE XXXXXXXXXX XGMKVFGTVH SHPSPScRPS EEDLSLFTRF GKYHIIVcYP DATA SEQUENCE YDENSWKCYN RKGEEVELEV VE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.887 174.900 -0.021 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 S N 0.024 115.715 115.700 -0.016 0.000 2.651 2 S HA 0.424 4.893 4.470 -0.002 0.000 0.246 2 S C 0.887 175.479 174.600 -0.013 0.000 1.039 2 S CA 0.240 58.433 58.200 -0.012 0.000 1.013 2 S CB -0.124 63.075 63.200 -0.000 0.000 0.861 2 S HN 1.112 nan 8.310 nan 0.000 0.485 3 S N 1.002 116.684 115.700 -0.030 0.000 2.707 3 S HA 0.686 5.155 4.470 -0.002 0.000 0.276 3 S C 0.050 174.585 174.600 -0.109 0.000 1.179 3 S CA -0.750 57.427 58.200 -0.038 0.000 0.992 3 S CB 0.577 63.753 63.200 -0.040 0.000 1.030 3 S HN 0.226 nan 8.310 nan 0.000 0.554 4 M N 1.372 120.849 119.600 -0.206 0.000 2.250 4 M HA 0.360 4.839 4.480 -0.002 0.000 0.325 4 M C -0.647 175.442 176.300 -0.352 0.000 1.084 4 M CA 0.772 55.826 55.300 -0.409 0.000 1.161 4 M CB -0.310 31.710 32.600 -0.966 0.000 1.481 4 M HN 0.775 nan 8.290 nan 0.000 0.449 5 K N 3.733 123.920 120.400 -0.354 0.000 2.350 5 K HA 0.765 5.084 4.320 -0.002 0.000 0.241 5 K C -1.384 175.027 176.600 -0.315 0.000 0.994 5 K CA -0.883 55.247 56.287 -0.262 0.000 0.839 5 K CB 2.281 34.675 32.500 -0.176 0.000 1.244 5 K HN 0.785 nan 8.250 nan 0.000 0.443 6 I N 0.628 121.048 120.570 -0.250 0.000 2.656 6 I HA 0.207 4.376 4.170 -0.002 0.000 0.292 6 I C -0.715 175.283 176.117 -0.197 0.000 1.144 6 I CA -0.457 60.684 61.300 -0.264 0.000 1.038 6 I CB 2.057 39.849 38.000 -0.348 0.000 1.244 6 I HN 0.820 nan 8.210 nan 0.000 0.420 7 S N 5.535 121.136 115.700 -0.164 0.000 2.576 7 S HA 0.230 4.699 4.470 -0.002 0.000 0.276 7 S C 0.963 175.483 174.600 -0.133 0.000 1.339 7 S CA -0.443 57.685 58.200 -0.120 0.000 1.039 7 S CB 1.679 64.826 63.200 -0.088 0.000 0.902 7 S HN 0.841 nan 8.310 nan 0.000 0.516 8 R N 2.571 123.011 120.500 -0.099 0.000 2.120 8 R HA 0.019 4.358 4.340 -0.002 0.000 0.234 8 R C 2.214 178.459 176.300 -0.091 0.000 1.123 8 R CA 1.990 58.033 56.100 -0.094 0.000 0.975 8 R CB -1.368 28.899 30.300 -0.055 0.000 0.866 8 R HN 0.875 nan 8.270 nan 0.000 0.446 9 G N 0.248 109.005 108.800 -0.072 0.000 2.432 9 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 9 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 9 G C 1.249 176.108 174.900 -0.067 0.000 1.135 9 G CA 0.786 45.852 45.100 -0.057 0.000 0.767 9 G HN 0.359 nan 8.290 nan 0.000 0.550 10 L N 0.138 121.305 121.223 -0.093 0.000 2.131 10 L HA 0.279 4.618 4.340 -0.002 0.000 0.206 10 L C 2.641 179.427 176.870 -0.140 0.000 1.087 10 L CA 1.047 55.828 54.840 -0.099 0.000 0.767 10 L CB -0.339 41.650 42.059 -0.117 0.000 0.917 10 L HN 0.164 nan 8.230 nan 0.000 0.441 11 L N -0.426 120.670 121.223 -0.212 0.000 2.046 11 L HA -0.254 4.085 4.340 -0.002 0.000 0.208 11 L C 2.632 179.399 176.870 -0.171 0.000 1.077 11 L CA 1.677 56.343 54.840 -0.290 0.000 0.747 11 L CB -0.516 41.298 42.059 -0.409 0.000 0.896 11 L HN 0.316 nan 8.230 nan 0.000 0.432 12 K N -0.467 119.862 120.400 -0.118 0.000 2.063 12 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 12 K C 1.974 178.529 176.600 -0.075 0.000 1.048 12 K CA 1.971 58.212 56.287 -0.076 0.000 0.928 12 K CB -0.055 32.412 32.500 -0.055 0.000 0.713 12 K HN 0.206 nan 8.250 nan 0.000 0.442 13 T N 1.485 116.000 114.554 -0.065 0.000 2.746 13 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 13 T C 1.831 176.475 174.700 -0.094 0.000 1.039 13 T CA 1.488 63.561 62.100 -0.045 0.000 1.142 13 T CB -0.136 68.745 68.868 0.022 0.000 0.866 13 T HN 0.192 nan 8.240 nan 0.000 0.444 14 I N 0.704 121.225 120.570 -0.083 0.000 2.179 14 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 14 I C 2.282 178.305 176.117 -0.157 0.000 1.088 14 I CA 1.258 62.506 61.300 -0.086 0.000 1.357 14 I CB -0.405 37.584 38.000 -0.019 0.000 1.051 14 I HN 0.201 nan 8.210 nan 0.000 0.409 15 L N 0.055 121.214 121.223 -0.106 0.000 2.046 15 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 15 L C 2.673 179.444 176.870 -0.165 0.000 1.077 15 L CA 1.230 56.024 54.840 -0.078 0.000 0.747 15 L CB -0.671 41.386 42.059 -0.003 0.000 0.896 15 L HN 0.253 nan 8.230 nan 0.000 0.432 16 E N 0.280 120.386 120.200 -0.158 0.000 2.077 16 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 16 E C 2.312 178.750 176.600 -0.269 0.000 0.989 16 E CA 1.394 57.693 56.400 -0.168 0.000 0.800 16 E CB -0.181 29.444 29.700 -0.125 0.000 0.746 16 E HN 0.458 nan 8.360 nan 0.000 0.452 17 A N 1.456 124.034 122.820 -0.402 0.000 1.908 17 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 17 A C 2.417 179.654 177.584 -0.579 0.000 1.181 17 A CA 2.193 53.830 52.037 -0.667 0.000 0.627 17 A CB -0.574 17.582 19.000 -1.406 0.000 0.818 17 A HN 0.276 nan 8.150 nan 0.000 0.445 18 A N -0.212 122.291 122.820 -0.527 0.000 1.877 18 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 18 A C 2.112 179.312 177.584 -0.640 0.000 1.186 18 A CA 1.821 53.537 52.037 -0.535 0.000 0.620 18 A CB -0.460 18.091 19.000 -0.747 0.000 0.822 18 A HN 0.539 nan 8.150 nan 0.000 0.443 19 K N -0.459 119.598 120.400 -0.572 0.000 2.063 19 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 19 K C 2.369 178.930 176.600 -0.064 0.000 1.048 19 K CA 1.506 57.647 56.287 -0.243 0.000 0.928 19 K CB -0.229 32.214 32.500 -0.094 0.000 0.713 19 K HN 0.439 nan 8.250 nan 0.000 0.442 20 S N -0.071 115.565 115.700 -0.107 0.000 2.453 20 S HA -0.016 4.453 4.470 -0.002 0.000 0.231 20 S C 1.766 176.366 174.600 0.000 0.000 1.005 20 S CA 0.899 59.070 58.200 -0.047 0.000 0.949 20 S CB 0.014 63.160 63.200 -0.090 0.000 0.774 20 S HN 0.364 nan 8.310 nan 0.000 0.510 21 A N -0.132 122.688 122.820 0.000 0.000 2.095 21 A HA 0.244 4.563 4.320 -0.002 0.000 0.212 21 A C 0.792 178.451 177.584 0.125 0.000 1.162 21 A CA -0.021 52.060 52.037 0.074 0.000 0.753 21 A CB -0.730 18.348 19.000 0.130 0.000 0.840 21 A HN 0.685 nan 8.150 nan 0.000 0.468 22 H N 1.537 120.644 119.070 0.061 0.000 3.152 22 H HA 0.073 4.628 4.556 -0.001 0.000 0.319 22 H C -1.304 174.100 175.328 0.128 0.000 0.994 22 H CA 0.084 56.230 56.048 0.164 0.000 1.370 22 H CB 0.877 30.819 29.762 0.299 0.000 1.322 22 H HN 0.138 nan 8.280 nan 0.000 0.590 23 P HA 0.022 nan 4.420 nan 0.000 0.249 23 P C -0.530 176.689 177.300 -0.136 0.000 1.229 23 P CA 0.141 62.857 63.100 -0.640 0.000 0.788 23 P CB 0.487 31.863 31.700 -0.540 0.000 1.072 24 D N 1.403 121.796 120.400 -0.013 0.000 2.357 24 D HA 0.099 4.738 4.640 -0.002 0.000 0.242 24 D C 0.336 176.728 176.300 0.154 0.000 1.153 24 D CA 0.287 54.325 54.000 0.064 0.000 0.918 24 D CB 1.200 42.041 40.800 0.069 0.000 1.181 24 D HN 0.195 nan 8.370 nan 0.000 0.435 25 E N 0.789 121.096 120.200 0.178 0.000 2.146 25 E HA 0.175 4.524 4.350 -0.002 0.000 0.282 25 E C -0.425 176.337 176.600 0.269 0.000 0.989 25 E CA -0.560 56.001 56.400 0.267 0.000 0.799 25 E CB 1.117 30.990 29.700 0.289 0.000 1.088 25 E HN 0.262 nan 8.360 nan 0.000 0.397 26 F N 4.435 124.485 119.950 0.167 0.000 2.389 26 F HA 0.477 5.003 4.527 -0.001 0.000 0.337 26 F C -0.596 175.331 175.800 0.212 0.000 1.112 26 F CA -0.479 57.611 58.000 0.149 0.000 1.192 26 F CB 0.515 39.576 39.000 0.102 0.000 1.185 26 F HN 0.408 nan 8.300 nan 0.000 0.552 27 I N 4.778 124.858 120.570 -0.818 0.000 2.692 27 I HA 0.727 4.896 4.170 -0.002 0.000 0.293 27 I C -1.675 173.996 176.117 -0.744 0.000 1.200 27 I CA -0.467 60.478 61.300 -0.591 0.000 1.036 27 I CB 1.668 39.586 38.000 -0.137 0.000 1.258 27 I HN 0.938 nan 8.210 nan 0.000 0.421 28 A N 6.728 129.273 122.820 -0.459 0.000 2.588 28 A HA 0.783 5.102 4.320 -0.002 0.000 0.290 28 A C -2.035 175.536 177.584 -0.021 0.000 1.136 28 A CA -0.686 51.232 52.037 -0.200 0.000 0.681 28 A CB 1.546 20.483 19.000 -0.105 0.000 1.282 28 A HN 0.611 nan 8.150 nan 0.000 0.421 29 L N 0.682 121.902 121.223 -0.004 0.000 2.309 29 L HA 0.492 4.831 4.340 -0.002 0.000 0.282 29 L C -0.727 176.161 176.870 0.031 0.000 1.036 29 L CA -0.521 54.358 54.840 0.064 0.000 0.806 29 L CB 1.284 43.373 42.059 0.049 0.000 1.220 29 L HN 0.574 nan 8.230 nan 0.000 0.429 30 L N 2.742 124.020 121.223 0.092 0.000 2.326 30 L HA 0.466 4.805 4.340 -0.002 0.000 0.278 30 L C 0.359 177.334 176.870 0.175 0.000 1.092 30 L CA 0.154 55.066 54.840 0.120 0.000 0.810 30 L CB 1.367 43.515 42.059 0.148 0.000 1.153 30 L HN 0.831 nan 8.230 nan 0.000 0.439 31 S N 1.165 116.972 115.700 0.177 0.000 2.752 31 S HA 1.008 5.477 4.470 -0.002 0.000 0.284 31 S C -0.413 174.324 174.600 0.229 0.000 1.189 31 S CA -0.151 58.102 58.200 0.090 0.000 0.835 31 S CB 2.187 65.347 63.200 -0.065 0.000 1.192 31 S HN 1.049 nan 8.310 nan 0.000 0.506 32 G N 0.075 108.929 108.800 0.090 0.000 2.339 32 G HA2 0.432 4.391 3.960 -0.002 0.000 0.275 32 G HA3 0.432 4.391 3.960 -0.002 0.000 0.275 32 G C -0.879 174.083 174.900 0.104 0.000 1.323 32 G CA 0.057 45.257 45.100 0.165 0.000 0.927 32 G HN 1.447 nan 8.290 nan 0.000 0.486 33 S N -1.022 114.763 115.700 0.142 0.000 2.709 33 S HA 0.777 5.246 4.470 -0.002 0.000 0.302 33 S C 0.735 175.430 174.600 0.159 0.000 1.127 33 S CA 0.724 58.984 58.200 0.101 0.000 0.905 33 S CB 1.102 64.329 63.200 0.044 0.000 1.151 33 S HN 1.171 nan 8.310 nan 0.000 0.510 34 K N 0.183 120.651 120.400 0.114 0.000 2.020 34 K HA -0.203 4.116 4.320 -0.002 0.000 0.142 34 K C -0.438 176.253 176.600 0.150 0.000 1.458 34 K CA 1.929 58.277 56.287 0.102 0.000 0.544 34 K CB -1.180 31.353 32.500 0.054 0.000 0.566 34 K HN 0.902 nan 8.250 nan 0.000 0.927 35 D N 0.991 121.429 120.400 0.063 0.000 2.615 35 D HA 0.237 4.876 4.640 -0.002 0.000 0.236 35 D C -0.529 175.691 176.300 -0.134 0.000 1.233 35 D CA -0.018 53.978 54.000 -0.007 0.000 0.829 35 D CB 0.195 40.982 40.800 -0.021 0.000 1.024 35 D HN 0.129 nan 8.370 nan 0.000 0.490 36 V N 0.599 120.447 119.914 -0.110 0.000 2.760 36 V HA 0.339 4.458 4.120 -0.002 0.000 0.309 36 V C -0.021 175.947 176.094 -0.210 0.000 1.077 36 V CA -0.816 61.363 62.300 -0.201 0.000 0.910 36 V CB 2.207 33.969 31.823 -0.102 0.000 1.008 36 V HN 0.125 nan 8.190 nan 0.000 0.424 37 M N 4.208 123.598 119.600 -0.351 0.000 2.069 37 M HA 0.387 4.866 4.480 -0.002 0.000 0.349 37 M C -0.542 175.696 176.300 -0.105 0.000 1.194 37 M CA -0.213 54.960 55.300 -0.213 0.000 1.081 37 M CB 0.571 32.956 32.600 -0.359 0.000 1.500 37 M HN 0.893 nan 8.290 nan 0.000 0.438 38 D N 0.497 120.889 120.400 -0.013 0.000 2.562 38 D HA 0.206 4.845 4.640 -0.002 0.000 0.246 38 D C -0.354 175.937 176.300 -0.016 0.000 1.347 38 D CA -0.165 53.816 54.000 -0.031 0.000 0.800 38 D CB 0.534 41.319 40.800 -0.025 0.000 1.111 38 D HN 0.454 nan 8.370 nan 0.000 0.508 39 E N 0.051 120.249 120.200 -0.003 0.000 2.408 39 E HA 0.589 4.938 4.350 -0.002 0.000 0.275 39 E C -1.099 175.452 176.600 -0.082 0.000 0.935 39 E CA -0.934 55.443 56.400 -0.038 0.000 0.775 39 E CB 2.674 32.359 29.700 -0.025 0.000 1.277 39 E HN -0.034 nan 8.360 nan 0.000 0.455 40 L N 2.064 123.160 121.223 -0.212 0.000 2.381 40 L HA 0.567 4.906 4.340 -0.002 0.000 0.268 40 L C -0.679 175.886 176.870 -0.507 0.000 0.997 40 L CA -0.832 53.792 54.840 -0.359 0.000 0.818 40 L CB 1.836 43.566 42.059 -0.547 0.000 1.310 40 L HN 0.415 nan 8.230 nan 0.000 0.416 41 I N 2.521 122.882 120.570 -0.348 0.000 2.330 41 I HA 0.258 4.427 4.170 -0.002 0.000 0.286 41 I C -0.592 175.391 176.117 -0.222 0.000 1.025 41 I CA -0.369 60.785 61.300 -0.243 0.000 1.197 41 I CB 0.625 38.563 38.000 -0.104 0.000 1.358 41 I HN 0.294 nan 8.210 nan 0.000 0.467 42 F N 6.254 126.247 119.950 0.072 0.000 2.459 42 F HA 0.359 4.884 4.527 -0.002 0.000 0.346 42 F C 0.534 176.357 175.800 0.039 0.000 1.128 42 F CA -0.039 58.010 58.000 0.083 0.000 1.268 42 F CB 0.398 39.469 39.000 0.118 0.000 1.161 42 F HN 0.209 nan 8.300 nan 0.000 0.583 63 M N 2.846 122.409 119.600 -0.062 0.000 2.217 63 M HA 0.547 5.026 4.480 -0.002 0.000 0.354 63 M C 0.206 176.421 176.300 -0.142 0.000 1.225 63 M CA -0.572 54.673 55.300 -0.090 0.000 1.137 63 M CB 0.313 32.868 32.600 -0.075 0.000 1.576 63 M HN 0.233 nan 8.290 nan 0.000 0.461 64 K N 3.504 123.761 120.400 -0.239 0.000 2.375 64 K HA 0.718 5.037 4.320 -0.002 0.000 0.249 64 K C -1.625 174.677 176.600 -0.498 0.000 0.942 64 K CA -1.108 54.967 56.287 -0.353 0.000 0.806 64 K CB 1.496 33.742 32.500 -0.423 0.000 1.227 64 K HN 0.410 nan 8.250 nan 0.000 0.430 65 V N 3.385 123.083 119.914 -0.361 0.000 2.383 65 V HA 0.170 4.289 4.120 -0.002 0.000 0.275 65 V C 0.018 175.971 176.094 -0.235 0.000 1.036 65 V CA -0.449 61.707 62.300 -0.241 0.000 0.889 65 V CB 0.286 32.064 31.823 -0.075 0.000 0.985 65 V HN 0.734 nan 8.190 nan 0.000 0.459 66 F N 2.947 122.929 119.950 0.055 0.000 2.569 66 F HA 0.485 5.011 4.527 -0.002 0.000 0.295 66 F C 1.534 177.335 175.800 0.002 0.000 1.115 66 F CA 0.882 58.926 58.000 0.072 0.000 1.450 66 F CB 0.107 39.154 39.000 0.079 0.000 1.107 66 F HN 0.733 nan 8.300 nan 0.000 0.563 67 G N -0.667 108.225 108.800 0.153 0.000 2.403 67 G HA2 0.322 4.281 3.960 -0.002 0.000 0.223 67 G HA3 0.322 4.281 3.960 -0.002 0.000 0.223 67 G C -0.954 174.006 174.900 0.101 0.000 1.287 67 G CA -0.306 44.748 45.100 -0.077 0.000 0.982 67 G HN 0.192 nan 8.290 nan 0.000 0.471 68 T N -2.683 111.910 114.554 0.065 0.000 2.930 68 T HA 0.807 5.156 4.350 -0.002 0.000 0.290 68 T C -1.041 173.792 174.700 0.222 0.000 1.052 68 T CA -0.297 61.954 62.100 0.252 0.000 1.017 68 T CB 1.926 71.018 68.868 0.373 0.000 1.137 68 T HN 1.971 nan 8.240 nan 0.000 0.511 69 V N 3.270 123.314 119.914 0.217 0.000 2.733 69 V HA 0.699 4.818 4.120 -0.002 0.000 0.306 69 V C -1.534 174.721 176.094 0.268 0.000 1.084 69 V CA -0.459 61.976 62.300 0.225 0.000 0.905 69 V CB 1.523 33.455 31.823 0.181 0.000 1.010 69 V HN 1.405 nan 8.190 nan 0.000 0.424 70 H N 2.953 122.139 119.070 0.193 0.000 3.008 70 H HA 0.756 5.311 4.556 -0.001 0.000 0.354 70 H C -1.120 174.368 175.328 0.267 0.000 1.252 70 H CA -0.190 55.973 56.048 0.192 0.000 1.117 70 H CB 1.810 31.671 29.762 0.166 0.000 1.857 70 H HN 0.718 nan 8.280 nan 0.000 0.547 71 S N 0.368 116.277 115.700 0.348 0.000 2.621 71 S HA 0.441 4.910 4.470 -0.002 0.000 0.302 71 S C -0.811 174.100 174.600 0.518 0.000 1.093 71 S CA -0.787 57.616 58.200 0.339 0.000 1.017 71 S CB 1.736 65.167 63.200 0.386 0.000 1.077 71 S HN 0.778 nan 8.310 nan 0.000 0.517 72 H N 1.170 120.462 119.070 0.371 0.000 2.547 72 H HA 0.348 4.903 4.556 -0.002 0.000 0.342 72 H C -1.766 173.801 175.328 0.399 0.000 1.048 72 H CA -2.374 53.864 56.048 0.317 0.000 1.204 72 H CB 2.250 32.143 29.762 0.218 0.000 1.493 72 H HN 0.533 nan 8.280 nan 0.000 0.511 73 P HA -0.096 nan 4.420 nan 0.000 0.233 73 P C 0.379 177.828 177.300 0.249 0.000 1.167 73 P CA 0.465 63.826 63.100 0.436 0.000 0.770 73 P CB 0.468 32.262 31.700 0.156 0.000 0.837 74 S N -0.972 114.834 115.700 0.177 0.000 2.722 74 S HA 0.473 4.942 4.470 -0.002 0.000 0.292 74 S C -2.066 172.634 174.600 0.167 0.000 1.135 74 S CA -1.595 56.659 58.200 0.090 0.000 1.003 74 S CB 1.303 64.531 63.200 0.046 0.000 1.067 74 S HN -0.254 nan 8.310 nan 0.000 0.546 75 P HA 0.069 nan 4.420 nan 0.000 0.231 75 P C 0.157 177.530 177.300 0.122 0.000 1.158 75 P CA 0.615 63.801 63.100 0.143 0.000 0.763 75 P CB 0.018 31.792 31.700 0.123 0.000 0.805 76 S N -0.965 114.827 115.700 0.153 0.000 2.475 76 S HA 0.159 4.628 4.470 -0.002 0.000 0.281 76 S C 0.810 175.585 174.600 0.292 0.000 1.198 76 S CA -0.586 57.722 58.200 0.179 0.000 1.063 76 S CB -0.084 63.206 63.200 0.149 0.000 0.972 76 S HN 0.072 nan 8.310 nan 0.000 0.486 77 c N 4.983 123.708 118.600 0.207 0.000 2.780 77 c HA 0.362 4.931 4.570 -0.002 0.000 0.287 77 c C 1.078 175.311 174.090 0.238 0.000 1.288 77 c CA -0.399 56.033 56.329 0.172 0.000 1.713 77 c CB -1.895 40.693 42.510 0.129 0.000 1.955 77 c HN 0.839 nan 8.230 nan 0.000 0.613 78 R N 1.985 122.632 120.500 0.245 0.000 2.491 78 R HA 0.234 4.573 4.340 -0.002 0.000 0.283 78 R C -2.623 173.764 176.300 0.145 0.000 1.072 78 R CA -0.778 55.430 56.100 0.179 0.000 1.048 78 R CB 0.440 30.816 30.300 0.125 0.000 0.983 78 R HN 0.095 nan 8.270 nan 0.000 0.450 79 P HA 0.028 nan 4.420 nan 0.000 0.271 79 P C -0.881 176.370 177.300 -0.081 0.000 1.216 79 P CA -0.124 62.897 63.100 -0.132 0.000 0.771 79 P CB 1.316 32.764 31.700 -0.420 0.000 0.864 80 S N 1.233 116.898 115.700 -0.058 0.000 2.681 80 S HA 0.211 4.680 4.470 -0.002 0.000 0.270 80 S C 1.099 175.607 174.600 -0.154 0.000 1.209 80 S CA -0.528 57.623 58.200 -0.083 0.000 0.988 80 S CB 0.686 63.844 63.200 -0.070 0.000 1.006 80 S HN 0.425 nan 8.310 nan 0.000 0.558 81 E N 0.759 120.886 120.200 -0.122 0.000 2.110 81 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 81 E C 1.888 178.385 176.600 -0.171 0.000 0.988 81 E CA 1.510 57.831 56.400 -0.132 0.000 0.804 81 E CB -0.191 29.455 29.700 -0.090 0.000 0.745 81 E HN 0.745 nan 8.360 nan 0.000 0.458 82 E N 0.827 120.932 120.200 -0.158 0.000 2.110 82 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 82 E C 1.687 178.120 176.600 -0.278 0.000 0.988 82 E CA 1.012 57.309 56.400 -0.172 0.000 0.804 82 E CB -0.010 29.613 29.700 -0.129 0.000 0.745 82 E HN 0.222 nan 8.360 nan 0.000 0.458 83 D N 0.947 121.133 120.400 -0.356 0.000 2.117 83 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 83 D C 2.101 177.744 176.300 -1.096 0.000 0.987 83 D CA 0.811 54.399 54.000 -0.687 0.000 0.829 83 D CB -0.245 40.189 40.800 -0.610 0.000 0.961 83 D HN 0.155 nan 8.370 nan 0.000 0.460 84 L N 1.047 121.833 121.223 -0.727 0.000 2.079 84 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 84 L C 2.570 179.239 176.870 -0.334 0.000 1.081 84 L CA 1.422 55.949 54.840 -0.523 0.000 0.752 84 L CB -0.630 41.271 42.059 -0.264 0.000 0.896 84 L HN 0.095 nan 8.230 nan 0.000 0.433 85 S N 0.073 115.608 115.700 -0.275 0.000 2.402 85 S HA -0.175 4.294 4.470 -0.002 0.000 0.229 85 S C 1.913 176.415 174.600 -0.164 0.000 1.021 85 S CA 0.920 59.021 58.200 -0.166 0.000 0.974 85 S CB -0.484 62.641 63.200 -0.126 0.000 0.800 85 S HN 0.317 nan 8.310 nan 0.000 0.484 86 L N 0.607 121.680 121.223 -0.251 0.000 2.044 86 L HA 0.194 4.533 4.340 -0.002 0.000 0.205 86 L C 2.024 178.760 176.870 -0.224 0.000 1.075 86 L CA 1.645 56.366 54.840 -0.198 0.000 0.747 86 L CB -1.093 40.839 42.059 -0.211 0.000 0.903 86 L HN 0.212 nan 8.230 nan 0.000 0.435 87 F N 0.449 120.088 119.950 -0.519 0.000 2.202 87 F HA -0.183 4.344 4.527 -0.001 0.000 0.301 87 F C 2.717 178.284 175.800 -0.389 0.000 1.082 87 F CA 1.436 58.950 58.000 -0.810 0.000 1.313 87 F CB -2.184 36.510 39.000 -0.511 0.000 1.024 87 F HN 0.389 nan 8.300 nan 0.000 0.495 88 T N -2.098 112.440 114.554 -0.026 0.000 3.023 88 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 88 T C 1.954 176.668 174.700 0.024 0.000 1.093 88 T CA 0.485 62.591 62.100 0.011 0.000 1.129 88 T CB -0.277 68.595 68.868 0.006 0.000 0.899 88 T HN 0.231 nan 8.240 nan 0.000 0.491 89 R N 0.614 121.116 120.500 0.004 0.000 2.092 89 R HA 0.213 4.552 4.340 -0.002 0.000 0.231 89 R C 0.259 176.727 176.300 0.280 0.000 1.119 89 R CA 1.065 57.243 56.100 0.130 0.000 0.970 89 R CB -0.247 30.174 30.300 0.202 0.000 0.864 89 R HN 0.673 nan 8.270 nan 0.000 0.440 90 F N -3.788 116.238 119.950 0.126 0.000 2.770 90 F HA 0.536 5.061 4.527 -0.002 0.000 0.313 90 F C -0.551 175.381 175.800 0.221 0.000 1.154 90 F CA -0.781 57.297 58.000 0.130 0.000 0.923 90 F CB 0.641 39.695 39.000 0.091 0.000 1.301 90 F HN 0.141 nan 8.300 nan 0.000 0.449 91 G N 1.778 110.751 108.800 0.289 0.000 2.716 91 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.686 91 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.686 91 G C -0.547 174.320 174.900 -0.055 0.000 1.337 91 G CA -0.275 44.880 45.100 0.092 0.000 0.829 91 G HN 1.077 nan 8.290 nan 0.000 0.599 92 K N -0.250 120.041 120.400 -0.181 0.000 2.354 92 K HA 0.204 4.523 4.320 -0.002 0.000 0.194 92 K C -0.137 176.000 176.600 -0.771 0.000 1.045 92 K CA 0.736 56.768 56.287 -0.425 0.000 1.026 92 K CB 0.611 32.810 32.500 -0.502 0.000 0.866 92 K HN 0.480 nan 8.250 nan 0.000 0.530 93 Y N 0.014 120.130 120.300 -0.306 0.000 2.442 93 Y HA 0.353 4.902 4.550 -0.002 0.000 0.344 93 Y C -0.333 175.127 175.900 -0.734 0.000 0.976 93 Y CA -1.085 56.807 58.100 -0.346 0.000 1.040 93 Y CB 1.564 39.907 38.460 -0.194 0.000 1.228 93 Y HN -0.050 nan 8.280 nan 0.000 0.451 94 H N 4.010 123.002 119.070 -0.130 0.000 2.924 94 H HA 0.469 5.024 4.556 -0.001 0.000 0.333 94 H C -1.019 174.241 175.328 -0.112 0.000 0.979 94 H CA -0.522 55.328 56.048 -0.329 0.000 1.326 94 H CB 1.971 30.983 29.762 -1.250 0.000 1.600 94 H HN 0.584 nan 8.280 nan 0.000 0.520 95 I N 4.288 124.925 120.570 0.110 0.000 2.437 95 I HA 0.326 4.495 4.170 -0.002 0.000 0.298 95 I C 0.182 176.405 176.117 0.177 0.000 0.984 95 I CA -0.578 60.819 61.300 0.162 0.000 1.214 95 I CB 1.602 39.660 38.000 0.096 0.000 1.365 95 I HN 0.325 nan 8.210 nan 0.000 0.469 96 I N 6.215 126.894 120.570 0.180 0.000 2.466 96 I HA 0.360 4.529 4.170 -0.002 0.000 0.289 96 I C -0.492 175.661 176.117 0.061 0.000 1.026 96 I CA -0.898 60.367 61.300 -0.058 0.000 1.078 96 I CB 2.050 39.983 38.000 -0.112 0.000 1.249 96 I HN 0.269 nan 8.210 nan 0.000 0.429 97 V N 3.347 123.297 119.914 0.059 0.000 2.667 97 V HA 0.815 4.934 4.120 -0.002 0.000 0.308 97 V C -0.181 176.070 176.094 0.262 0.000 1.048 97 V CA -0.632 61.806 62.300 0.230 0.000 0.928 97 V CB 1.338 33.334 31.823 0.289 0.000 1.004 97 V HN 0.964 nan 8.190 nan 0.000 0.444 98 c N 2.428 121.189 118.600 0.268 0.000 2.889 98 c HA 0.729 5.298 4.570 -0.002 0.000 0.307 98 c C -0.235 173.734 174.090 -0.202 0.000 1.251 98 c CA -1.127 55.316 56.329 0.190 0.000 1.593 98 c CB 0.896 43.502 42.510 0.159 0.000 2.104 98 c HN 1.116 nan 8.230 nan 0.000 0.476 99 Y N 3.517 123.456 120.300 -0.601 0.000 2.805 99 Y HA 0.263 4.812 4.550 -0.001 0.000 0.337 99 Y C -1.229 174.395 175.900 -0.461 0.000 1.252 99 Y CA -0.684 56.825 58.100 -0.985 0.000 1.515 99 Y CB 0.789 38.955 38.460 -0.490 0.000 1.305 99 Y HN 0.638 nan 8.280 nan 0.000 0.600 100 P HA 0.012 nan 4.420 nan 0.000 0.257 100 P C -1.177 175.709 177.300 -0.690 0.000 1.325 100 P CA 0.342 62.565 63.100 -1.463 0.000 0.850 100 P CB -0.256 30.750 31.700 -1.156 0.000 1.324 101 Y N -1.110 119.091 120.300 -0.165 0.000 3.790 101 Y HA -0.256 4.293 4.550 -0.002 0.000 0.226 101 Y C 0.381 176.255 175.900 -0.044 0.000 1.257 101 Y CA -0.006 58.065 58.100 -0.049 0.000 1.765 101 Y CB -3.201 35.237 38.460 -0.037 0.000 1.552 101 Y HN 0.251 nan 8.280 nan 0.000 0.650 102 D N -0.927 119.487 120.400 0.023 0.000 2.384 102 D HA 0.221 4.860 4.640 -0.002 0.000 0.244 102 D C 1.088 177.447 176.300 0.098 0.000 1.251 102 D CA -0.067 53.949 54.000 0.027 0.000 0.961 102 D CB 0.627 41.412 40.800 -0.025 0.000 1.116 102 D HN 0.370 nan 8.370 nan 0.000 0.484 103 E N -0.612 119.640 120.200 0.087 0.000 2.187 103 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 103 E C 0.730 177.488 176.600 0.264 0.000 1.004 103 E CA 1.050 57.533 56.400 0.138 0.000 0.813 103 E CB -0.240 29.513 29.700 0.089 0.000 0.736 103 E HN 0.385 nan 8.360 nan 0.000 0.468 104 N N -0.011 118.782 118.700 0.155 0.000 2.214 104 N HA 0.054 4.793 4.740 -0.002 0.000 0.214 104 N C -0.261 175.230 175.510 -0.032 0.000 1.132 104 N CA 0.133 53.212 53.050 0.049 0.000 0.856 104 N CB 1.106 39.559 38.487 -0.058 0.000 1.020 104 N HN -0.134 nan 8.380 nan 0.000 0.509 105 S N 2.220 117.999 115.700 0.131 0.000 3.811 105 S HA 0.119 4.588 4.470 -0.002 0.000 0.205 105 S C -0.344 174.400 174.600 0.240 0.000 1.445 105 S CA -0.578 57.683 58.200 0.101 0.000 1.097 105 S CB -0.453 62.791 63.200 0.072 0.000 1.350 105 S HN 0.367 nan 8.310 nan 0.000 0.471 106 W N 0.002 121.305 121.300 0.005 0.000 3.137 106 W HA 0.664 5.323 4.660 -0.002 0.000 0.324 106 W C -1.583 174.911 176.519 -0.042 0.000 1.253 106 W CA -1.069 56.276 57.345 -0.002 0.000 1.183 106 W CB 0.674 30.132 29.460 -0.003 0.000 1.424 106 W HN -0.133 nan 8.180 nan 0.000 0.566 107 K N 1.426 121.921 120.400 0.158 0.000 2.527 107 K HA 0.512 4.831 4.320 -0.002 0.000 0.260 107 K C -1.508 175.047 176.600 -0.076 0.000 0.937 107 K CA -0.487 55.709 56.287 -0.152 0.000 0.826 107 K CB 2.914 35.264 32.500 -0.250 0.000 1.359 107 K HN 0.573 nan 8.250 nan 0.000 0.434 108 C N 2.361 121.517 119.300 -0.240 0.000 2.435 108 C HA 0.715 5.174 4.460 -0.002 0.000 0.333 108 C C -1.268 173.425 174.990 -0.495 0.000 1.202 108 C CA -0.419 58.503 59.018 -0.160 0.000 1.830 108 C CB -0.094 27.689 27.740 0.071 0.000 2.326 108 C HN 0.743 nan 8.230 nan 0.000 0.507 109 Y N 3.604 123.939 120.300 0.059 0.000 2.545 109 Y HA 0.436 4.985 4.550 -0.001 0.000 0.348 109 Y C 0.389 176.289 175.900 0.000 0.000 1.002 109 Y CA -0.710 57.418 58.100 0.045 0.000 1.039 109 Y CB 1.166 39.673 38.460 0.079 0.000 1.271 109 Y HN 0.821 nan 8.280 nan 0.000 0.467 110 N N 0.504 119.313 118.700 0.182 0.000 2.418 110 N HA 0.187 4.926 4.740 -0.002 0.000 0.283 110 N C 0.710 176.290 175.510 0.116 0.000 1.267 110 N CA -0.805 52.271 53.050 0.043 0.000 0.975 110 N CB 0.328 38.818 38.487 0.005 0.000 1.167 110 N HN 0.694 nan 8.380 nan 0.000 0.581 111 R N -1.144 119.398 120.500 0.069 0.000 2.328 111 R HA 0.043 4.382 4.340 -0.002 0.000 0.207 111 R C 0.408 176.793 176.300 0.142 0.000 1.056 111 R CA 1.011 57.191 56.100 0.133 0.000 1.016 111 R CB -0.317 30.029 30.300 0.078 0.000 0.872 111 R HN 0.485 nan 8.270 nan 0.000 0.471 112 K N -0.010 120.469 120.400 0.131 0.000 2.358 112 K HA 0.159 4.478 4.320 -0.002 0.000 0.197 112 K C 0.568 177.258 176.600 0.150 0.000 1.025 112 K CA 0.445 56.800 56.287 0.112 0.000 1.104 112 K CB 1.008 33.554 32.500 0.076 0.000 0.855 112 K HN 0.449 nan 8.250 nan 0.000 0.531 113 G N 2.090 111.047 108.800 0.261 0.000 2.157 113 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.248 113 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.248 113 G C -0.457 174.625 174.900 0.303 0.000 0.979 113 G CA -0.160 45.108 45.100 0.279 0.000 0.650 113 G HN 0.373 nan 8.290 nan 0.000 0.529 114 E N 0.632 121.002 120.200 0.283 0.000 2.283 114 E HA 0.411 4.760 4.350 -0.002 0.000 0.278 114 E C 0.273 177.063 176.600 0.318 0.000 1.027 114 E CA -0.487 56.066 56.400 0.255 0.000 0.843 114 E CB 1.238 31.024 29.700 0.143 0.000 1.062 114 E HN 0.466 nan 8.360 nan 0.000 0.401 115 E N 2.650 123.006 120.200 0.261 0.000 2.376 115 E HA 0.142 4.491 4.350 -0.002 0.000 0.266 115 E C -0.708 175.879 176.600 -0.021 0.000 1.009 115 E CA -0.478 55.922 56.400 0.001 0.000 0.902 115 E CB 0.656 30.316 29.700 -0.066 0.000 0.972 115 E HN 0.328 nan 8.360 nan 0.000 0.439 116 V N 0.850 120.726 119.914 -0.063 0.000 3.001 116 V HA 0.524 4.643 4.120 -0.002 0.000 0.314 116 V C -0.372 175.704 176.094 -0.030 0.000 1.099 116 V CA -1.023 61.279 62.300 0.003 0.000 0.989 116 V CB 1.775 33.659 31.823 0.103 0.000 1.040 116 V HN 0.720 nan 8.190 nan 0.000 0.434 117 E N 1.860 122.053 120.200 -0.012 0.000 2.349 117 E HA 0.644 4.993 4.350 -0.002 0.000 0.262 117 E C -1.186 175.411 176.600 -0.005 0.000 1.088 117 E CA -0.599 55.788 56.400 -0.021 0.000 0.899 117 E CB 1.744 31.430 29.700 -0.023 0.000 1.044 117 E HN 0.566 nan 8.360 nan 0.000 0.420 118 L N 1.732 122.983 121.223 0.047 0.000 2.439 118 L HA 0.266 4.605 4.340 -0.002 0.000 0.270 118 L C -0.449 176.448 176.870 0.045 0.000 0.972 118 L CA -0.529 54.313 54.840 0.003 0.000 0.836 118 L CB 2.076 44.163 42.059 0.047 0.000 1.255 118 L HN 0.562 nan 8.230 nan 0.000 0.404 119 E N 2.756 122.931 120.200 -0.040 0.000 2.223 119 E HA 0.306 4.655 4.350 -0.002 0.000 0.282 119 E C -1.052 175.526 176.600 -0.037 0.000 1.046 119 E CA -0.624 55.763 56.400 -0.021 0.000 0.857 119 E CB 1.407 31.081 29.700 -0.045 0.000 1.055 119 E HN 0.306 nan 8.360 nan 0.000 0.409 120 V N 5.805 125.723 119.914 0.006 0.000 2.455 120 V HA 0.094 4.213 4.120 -0.002 0.000 0.273 120 V C 0.166 176.237 176.094 -0.037 0.000 1.045 120 V CA -0.574 61.711 62.300 -0.026 0.000 0.976 120 V CB 0.848 32.687 31.823 0.027 0.000 0.993 120 V HN 0.537 nan 8.190 nan 0.000 0.475 121 V N 2.399 122.275 119.914 -0.063 0.000 2.350 121 V HA 0.631 4.750 4.120 -0.002 0.000 0.276 121 V C -0.113 175.954 176.094 -0.045 0.000 1.028 121 V CA -0.477 61.793 62.300 -0.051 0.000 0.860 121 V CB 0.663 32.450 31.823 -0.061 0.000 0.990 121 V HN 0.899 nan 8.190 nan 0.000 0.453 122 E N 0.000 120.182 120.200 -0.031 0.000 2.725 122 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 122 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 122 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440