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 1w2b_1_W DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AET 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.708 176.600 0.181 0.000 1.382 7 E CA 0.000 56.527 56.400 0.211 0.000 0.976 7 E CB 0.000 29.784 29.700 0.141 0.000 0.812 8 R N 0.947 121.573 120.500 0.211 0.000 2.752 8 R HA 0.531 4.871 4.340 0.000 0.000 0.277 8 R C -1.884 174.507 176.300 0.151 0.000 1.024 8 R CA -0.810 55.380 56.100 0.149 0.000 0.866 8 R CB 0.881 31.249 30.300 0.114 0.000 1.278 8 R HN 0.177 nan 8.270 nan 0.000 0.473 9 V N 1.697 121.668 119.914 0.095 0.000 2.394 9 V HA 0.517 4.637 4.120 0.000 0.000 0.282 9 V C -0.536 175.597 176.094 0.065 0.000 1.031 9 V CA -0.511 61.834 62.300 0.075 0.000 0.881 9 V CB 1.452 33.300 31.823 0.043 0.000 0.982 9 V HN 0.486 nan 8.190 nan 0.000 0.451 10 V N 3.549 123.508 119.914 0.074 0.000 2.709 10 V HA 0.467 4.587 4.120 0.000 0.000 0.308 10 V C 0.026 176.115 176.094 -0.008 0.000 1.062 10 V CA -0.572 61.754 62.300 0.044 0.000 0.901 10 V CB 2.533 34.421 31.823 0.108 0.000 1.003 10 V HN 0.869 nan 8.190 nan 0.000 0.425 11 T N 5.868 120.398 114.554 -0.041 0.000 2.767 11 T HA 0.543 4.893 4.350 0.000 0.000 0.288 11 T C -0.228 174.369 174.700 -0.171 0.000 0.963 11 T CA -0.252 61.803 62.100 -0.075 0.000 1.019 11 T CB 0.518 69.358 68.868 -0.046 0.000 0.923 11 T HN 0.327 nan 8.240 nan 0.000 0.468 12 I N 6.164 126.594 120.570 -0.233 0.000 2.336 12 I HA 0.337 4.507 4.170 0.000 0.000 0.292 12 I C -2.173 173.832 176.117 -0.188 0.000 0.991 12 I CA -3.609 57.456 61.300 -0.392 0.000 1.227 12 I CB 0.806 38.583 38.000 -0.373 0.000 1.366 12 I HN 0.330 nan 8.210 nan 0.000 0.466 13 P HA 0.341 nan 4.420 nan 0.000 0.292 13 P C -0.417 176.861 177.300 -0.035 0.000 1.287 13 P CA -0.387 62.687 63.100 -0.043 0.000 0.800 13 P CB 1.712 33.416 31.700 0.008 0.000 0.945 14 L N 3.782 124.984 121.223 -0.034 0.000 3.154 14 L HA 0.326 4.666 4.340 0.000 0.000 0.266 14 L C 2.075 178.929 176.870 -0.026 0.000 1.300 14 L CA -0.323 54.498 54.840 -0.032 0.000 1.028 14 L CB -0.163 41.868 42.059 -0.048 0.000 1.412 14 L HN 0.352 nan 8.230 nan 0.000 0.564 15 R N -1.738 118.755 120.500 -0.013 0.000 2.153 15 R HA -0.015 4.325 4.340 0.000 0.000 0.218 15 R C 0.507 176.801 176.300 -0.010 0.000 1.072 15 R CA 0.789 56.882 56.100 -0.011 0.000 0.990 15 R CB -0.092 30.206 30.300 -0.003 0.000 0.889 15 R HN 0.142 nan 8.270 nan 0.000 0.452 16 D N 1.252 121.650 120.400 -0.003 0.000 2.363 16 D HA 0.047 4.687 4.640 0.000 0.000 0.226 16 D C 1.262 177.553 176.300 -0.016 0.000 1.020 16 D CA 0.844 54.843 54.000 -0.003 0.000 0.892 16 D CB 0.628 41.435 40.800 0.011 0.000 0.900 16 D HN 0.472 nan 8.370 nan 0.000 0.531 17 A N 0.234 123.037 122.820 -0.028 0.000 2.132 17 A HA -0.011 4.309 4.320 0.000 0.000 0.213 17 A C 2.031 179.585 177.584 -0.050 0.000 1.154 17 A CA 0.157 52.166 52.037 -0.047 0.000 0.753 17 A CB -0.041 18.919 19.000 -0.066 0.000 0.826 17 A HN 0.050 nan 8.150 nan 0.000 0.469 18 R N -0.242 120.236 120.500 -0.037 0.000 2.237 18 R HA 0.019 4.359 4.340 0.000 0.000 0.219 18 R C 2.156 178.440 176.300 -0.026 0.000 1.080 18 R CA 0.792 56.873 56.100 -0.032 0.000 0.995 18 R CB -0.264 30.023 30.300 -0.023 0.000 0.875 18 R HN 0.496 nan 8.270 nan 0.000 0.462 19 A N 1.132 123.938 122.820 -0.024 0.000 1.929 19 A HA -0.116 4.204 4.320 0.000 0.000 0.216 19 A C 1.025 178.594 177.584 -0.024 0.000 1.176 19 A CA 0.526 52.552 52.037 -0.018 0.000 0.628 19 A CB -0.075 18.917 19.000 -0.014 0.000 0.816 19 A HN 0.190 nan 8.150 nan 0.000 0.444 20 E N 0.979 121.156 120.200 -0.038 0.000 2.383 20 E HA 0.264 4.614 4.350 0.000 0.000 0.264 20 E C -2.319 174.246 176.600 -0.058 0.000 1.050 20 E CA -2.275 54.093 56.400 -0.054 0.000 0.896 20 E CB 0.385 30.038 29.700 -0.078 0.000 0.982 20 E HN 0.238 nan 8.360 nan 0.000 0.424 21 P HA -0.087 nan 4.420 nan 0.000 0.265 21 P C -0.052 177.215 177.300 -0.056 0.000 1.187 21 P CA -0.005 63.083 63.100 -0.019 0.000 0.766 21 P CB 0.646 32.365 31.700 0.033 0.000 0.820 22 N N 2.220 120.935 118.700 0.024 0.000 2.021 22 N HA -0.215 4.525 4.740 0.000 0.000 0.198 22 N C 1.628 177.132 175.510 -0.010 0.000 1.041 22 N CA 1.678 54.735 53.050 0.011 0.000 0.862 22 N CB -1.231 37.283 38.487 0.044 0.000 1.048 22 N HN 0.691 nan 8.380 nan 0.000 0.427 23 H N 0.520 119.567 119.070 -0.039 0.000 2.565 23 H HA 0.046 4.602 4.556 0.000 0.000 0.285 23 H C -0.050 175.245 175.328 -0.055 0.000 1.064 23 H CA 0.771 56.796 56.048 -0.039 0.000 1.196 23 H CB -0.329 29.424 29.762 -0.015 0.000 1.332 23 H HN 0.286 nan 8.280 nan 0.000 0.621 24 K N 0.306 120.476 120.400 -0.383 0.000 2.644 24 K HA 0.245 4.565 4.320 0.000 0.000 0.198 24 K C 1.430 177.872 176.600 -0.264 0.000 1.113 24 K CA -0.322 55.756 56.287 -0.348 0.000 1.073 24 K CB 0.960 33.209 32.500 -0.420 0.000 0.811 24 K HN 0.032 nan 8.250 nan 0.000 0.508 25 R N 1.092 121.449 120.500 -0.238 0.000 2.073 25 R HA -0.087 4.253 4.340 0.000 0.000 0.234 25 R C 2.279 178.400 176.300 -0.298 0.000 1.134 25 R CA 1.669 57.641 56.100 -0.214 0.000 0.952 25 R CB -0.409 29.787 30.300 -0.173 0.000 0.850 25 R HN 0.222 nan 8.270 nan 0.000 0.433 26 A N 2.148 124.681 122.820 -0.479 0.000 1.881 26 A HA -0.317 4.003 4.320 0.000 0.000 0.219 26 A C 1.603 178.845 177.584 -0.570 0.000 1.215 26 A CA 2.476 54.025 52.037 -0.813 0.000 0.648 26 A CB -0.866 17.102 19.000 -1.720 0.000 0.832 26 A HN 0.315 nan 8.150 nan 0.000 0.455 27 D N -0.618 119.547 120.400 -0.392 0.000 2.088 27 D HA -0.168 4.472 4.640 0.000 0.000 0.191 27 D C 1.871 178.134 176.300 -0.063 0.000 0.992 27 D CA 1.790 55.746 54.000 -0.073 0.000 0.831 27 D CB -0.412 40.386 40.800 -0.003 0.000 0.973 27 D HN 0.434 nan 8.370 nan 0.000 0.447 28 K N 0.962 121.305 120.400 -0.096 0.000 2.113 28 K HA -0.122 4.198 4.320 0.000 0.000 0.208 28 K C 1.830 178.397 176.600 -0.056 0.000 1.047 28 K CA 1.611 57.859 56.287 -0.064 0.000 0.928 28 K CB -0.703 31.751 32.500 -0.077 0.000 0.716 28 K HN 0.114 nan 8.250 nan 0.000 0.446 29 A N 0.217 122.980 122.820 -0.095 0.000 1.883 29 A HA -0.202 4.118 4.320 0.000 0.000 0.217 29 A C 2.207 179.771 177.584 -0.033 0.000 1.186 29 A CA 2.130 54.121 52.037 -0.077 0.000 0.624 29 A CB -0.651 18.273 19.000 -0.127 0.000 0.822 29 A HN 0.430 nan 8.150 nan 0.000 0.444 30 M N 0.049 119.638 119.600 -0.018 0.000 2.106 30 M HA -0.126 4.354 4.480 0.000 0.000 0.259 30 M C 1.870 178.195 176.300 0.043 0.000 1.068 30 M CA 1.583 56.912 55.300 0.048 0.000 1.100 30 M CB -0.651 32.026 32.600 0.128 0.000 1.351 30 M HN 0.462 nan 8.290 nan 0.000 0.404 31 I N -0.941 119.648 120.570 0.031 0.000 2.179 31 I HA -0.350 3.820 4.170 0.000 0.000 0.242 31 I C 2.124 178.264 176.117 0.039 0.000 1.088 31 I CA 1.152 62.471 61.300 0.033 0.000 1.357 31 I CB -0.635 37.377 38.000 0.021 0.000 1.051 31 I HN 0.300 nan 8.210 nan 0.000 0.409 32 L N 0.688 121.930 121.223 0.031 0.000 1.963 32 L HA -0.292 4.048 4.340 0.000 0.000 0.220 32 L C 2.614 179.534 176.870 0.084 0.000 1.076 32 L CA 1.805 56.677 54.840 0.052 0.000 0.772 32 L CB -0.799 41.278 42.059 0.029 0.000 0.892 32 L HN 0.200 nan 8.230 nan 0.000 0.435 33 I N -0.579 120.021 120.570 0.051 0.000 2.121 33 I HA -0.441 3.729 4.170 0.000 0.000 0.243 33 I C 2.922 179.102 176.117 0.105 0.000 1.047 33 I CA 1.823 63.155 61.300 0.054 0.000 1.308 33 I CB -0.492 37.524 38.000 0.026 0.000 1.015 33 I HN 0.352 nan 8.210 nan 0.000 0.410 34 R N 1.241 121.788 120.500 0.079 0.000 2.088 34 R HA -0.216 4.124 4.340 0.000 0.000 0.232 34 R C 2.197 178.558 176.300 0.102 0.000 1.136 34 R CA 2.134 58.277 56.100 0.072 0.000 0.926 34 R CB -0.317 30.010 30.300 0.046 0.000 0.837 34 R HN 0.399 nan 8.270 nan 0.000 0.429 35 E N -0.569 119.687 120.200 0.094 0.000 2.147 35 E HA -0.285 4.065 4.350 0.000 0.000 0.199 35 E C 2.065 178.742 176.600 0.129 0.000 1.005 35 E CA 1.378 57.829 56.400 0.086 0.000 0.810 35 E CB -0.365 29.374 29.700 0.065 0.000 0.736 35 E HN 0.517 nan 8.360 nan 0.000 0.460 36 H N 1.033 120.163 119.070 0.101 0.000 2.299 36 H HA -0.073 4.483 4.556 0.000 0.000 0.302 36 H C 2.199 177.700 175.328 0.288 0.000 1.078 36 H CA 1.340 57.506 56.048 0.195 0.000 1.323 36 H CB -0.048 29.822 29.762 0.180 0.000 1.381 36 H HN 0.115 nan 8.280 nan 0.000 0.498 37 L N 0.330 121.808 121.223 0.426 0.000 1.994 37 L HA -0.132 4.208 4.340 0.000 0.000 0.208 37 L C 3.168 180.254 176.870 0.360 0.000 1.071 37 L CA 1.123 56.237 54.840 0.457 0.000 0.745 37 L CB -0.711 41.476 42.059 0.214 0.000 0.892 37 L HN 0.236 nan 8.230 nan 0.000 0.431 38 A N 0.000 122.925 122.820 0.174 0.000 2.032 38 A HA -0.283 4.037 4.320 0.000 0.000 0.221 38 A C 2.417 180.041 177.584 0.067 0.000 1.165 38 A CA 2.287 54.384 52.037 0.099 0.000 0.645 38 A CB -0.493 18.535 19.000 0.047 0.000 0.807 38 A HN 0.444 nan 8.150 nan 0.000 0.453 39 K N -1.776 118.629 120.400 0.009 0.000 2.128 39 K HA -0.082 4.238 4.320 0.000 0.000 0.202 39 K C 1.638 178.102 176.600 -0.226 0.000 1.050 39 K CA 0.836 57.033 56.287 -0.151 0.000 0.966 39 K CB -0.266 32.055 32.500 -0.299 0.000 0.759 39 K HN 0.571 nan 8.250 nan 0.000 0.454 40 H N -1.055 117.975 119.070 -0.067 0.000 2.555 40 H HA -0.008 4.548 4.556 0.000 0.000 0.269 40 H C 0.437 175.574 175.328 -0.319 0.000 0.988 40 H CA 0.828 56.760 56.048 -0.194 0.000 1.178 40 H CB 0.271 29.886 29.762 -0.246 0.000 1.373 40 H HN 0.205 nan 8.280 nan 0.000 0.588 41 F N -0.268 119.708 119.950 0.044 0.000 2.688 41 F HA 0.156 4.683 4.527 0.000 0.000 0.310 41 F C 0.758 176.552 175.800 -0.010 0.000 1.098 41 F CA -0.145 57.870 58.000 0.024 0.000 1.228 41 F CB 0.661 39.673 39.000 0.021 0.000 1.042 41 F HN -0.268 nan 8.300 nan 0.000 0.557 42 S N 0.926 116.677 115.700 0.086 0.000 3.697 42 S HA -0.099 4.371 4.470 0.000 0.000 0.388 42 S C -0.329 174.299 174.600 0.047 0.000 0.941 42 S CA 0.256 58.476 58.200 0.033 0.000 1.247 42 S CB -1.666 61.541 63.200 0.012 0.000 0.904 42 S HN 0.096 nan 8.310 nan 0.000 0.518 43 V N 0.142 120.086 119.914 0.050 0.000 3.159 43 V HA 0.445 4.565 4.120 0.000 0.000 0.308 43 V C -0.269 175.830 176.094 0.007 0.000 1.190 43 V CA -1.247 61.067 62.300 0.022 0.000 1.037 43 V CB 2.218 34.049 31.823 0.013 0.000 1.060 43 V HN 0.334 nan 8.190 nan 0.000 0.437 44 D N 0.970 121.365 120.400 -0.008 0.000 2.351 44 D HA 0.257 4.897 4.640 0.000 0.000 0.251 44 D C 1.119 177.413 176.300 -0.010 0.000 1.137 44 D CA -0.068 53.927 54.000 -0.009 0.000 0.879 44 D CB 1.077 41.870 40.800 -0.012 0.000 1.181 44 D HN 0.610 nan 8.370 nan 0.000 0.448 45 E N 1.348 121.547 120.200 -0.002 0.000 2.273 45 E HA -0.204 4.146 4.350 0.000 0.000 0.198 45 E C 0.517 177.114 176.600 -0.006 0.000 1.002 45 E CA 0.844 57.245 56.400 0.002 0.000 0.828 45 E CB 0.091 29.796 29.700 0.008 0.000 0.747 45 E HN 0.506 nan 8.360 nan 0.000 0.491 46 D N 0.251 120.644 120.400 -0.011 0.000 2.323 46 D HA -0.018 4.622 4.640 0.000 0.000 0.209 46 D C 1.635 177.920 176.300 -0.026 0.000 0.973 46 D CA 0.757 54.749 54.000 -0.014 0.000 0.874 46 D CB 0.216 41.010 40.800 -0.011 0.000 0.930 46 D HN 0.191 nan 8.370 nan 0.000 0.521 47 A N 0.714 123.511 122.820 -0.037 0.000 2.095 47 A HA 0.110 4.430 4.320 0.000 0.000 0.212 47 A C 1.220 178.751 177.584 -0.087 0.000 1.162 47 A CA -0.051 51.948 52.037 -0.063 0.000 0.753 47 A CB 0.171 19.127 19.000 -0.074 0.000 0.840 47 A HN 0.023 nan 8.150 nan 0.000 0.468 48 V N 1.771 121.642 119.914 -0.072 0.000 2.450 48 V HA 0.131 4.251 4.120 0.000 0.000 0.281 48 V C 0.580 176.633 176.094 -0.069 0.000 1.019 48 V CA 0.123 62.371 62.300 -0.087 0.000 1.062 48 V CB 0.036 31.829 31.823 -0.051 0.000 0.979 48 V HN 0.567 nan 8.190 nan 0.000 0.477 49 R N 6.015 126.463 120.500 -0.087 0.000 2.294 49 R HA 0.585 4.925 4.340 0.000 0.000 0.319 49 R C -1.172 175.103 176.300 -0.042 0.000 0.984 49 R CA -0.573 55.495 56.100 -0.054 0.000 0.861 49 R CB 0.781 31.052 30.300 -0.048 0.000 1.104 49 R HN 0.721 nan 8.270 nan 0.000 0.451 50 L N 4.473 125.684 121.223 -0.019 0.000 2.276 50 L HA 0.273 4.613 4.340 0.000 0.000 0.286 50 L C -0.092 176.777 176.870 -0.001 0.000 1.024 50 L CA -0.858 53.977 54.840 -0.007 0.000 0.826 50 L CB 1.460 43.525 42.059 0.011 0.000 1.211 50 L HN 0.717 nan 8.230 nan 0.000 0.422 51 D N 5.828 126.227 120.400 -0.001 0.000 2.383 51 D HA 0.063 4.703 4.640 0.000 0.000 0.252 51 D C -1.692 174.611 176.300 0.006 0.000 1.166 51 D CA -1.393 52.608 54.000 0.001 0.000 0.879 51 D CB 1.942 42.744 40.800 0.003 0.000 1.164 51 D HN 0.228 nan 8.370 nan 0.000 0.462 52 P HA -0.321 nan 4.420 nan 0.000 0.226 52 P C 1.598 178.903 177.300 0.010 0.000 1.154 52 P CA 2.430 65.526 63.100 -0.006 0.000 0.901 52 P CB -0.002 31.685 31.700 -0.022 0.000 0.788 53 S N -0.809 114.898 115.700 0.011 0.000 2.380 53 S HA -0.288 4.182 4.470 0.000 0.000 0.229 53 S C 1.863 176.485 174.600 0.037 0.000 1.050 53 S CA 2.039 60.251 58.200 0.020 0.000 1.100 53 S CB -1.881 61.329 63.200 0.016 0.000 0.984 53 S HN 0.119 nan 8.310 nan 0.000 0.434 54 I N 2.786 123.378 120.570 0.036 0.000 2.118 54 I HA -0.277 3.893 4.170 0.000 0.000 0.241 54 I C 2.871 179.045 176.117 0.095 0.000 1.070 54 I CA 1.965 63.295 61.300 0.050 0.000 1.327 54 I CB -0.920 37.103 38.000 0.038 0.000 1.034 54 I HN 0.402 nan 8.210 nan 0.000 0.405 55 N N 1.200 119.960 118.700 0.100 0.000 2.000 55 N HA -0.255 4.485 4.740 0.000 0.000 0.198 55 N C 1.730 177.385 175.510 0.240 0.000 1.057 55 N CA 2.173 55.327 53.050 0.174 0.000 0.858 55 N CB -0.224 38.288 38.487 0.042 0.000 1.057 55 N HN 0.317 nan 8.380 nan 0.000 0.423 56 E N -0.208 120.053 120.200 0.101 0.000 2.086 56 E HA -0.241 4.109 4.350 0.000 0.000 0.200 56 E C 2.016 178.709 176.600 0.156 0.000 1.012 56 E CA 1.497 57.960 56.400 0.104 0.000 0.812 56 E CB -0.379 29.344 29.700 0.039 0.000 0.743 56 E HN 0.538 nan 8.360 nan 0.000 0.453 57 A N 1.379 124.266 122.820 0.112 0.000 1.892 57 A HA -0.219 4.101 4.320 0.000 0.000 0.218 57 A C 2.406 180.047 177.584 0.096 0.000 1.188 57 A CA 2.087 54.175 52.037 0.084 0.000 0.631 57 A CB -0.855 18.178 19.000 0.054 0.000 0.822 57 A HN 0.327 nan 8.150 nan 0.000 0.447 58 A N -2.450 120.448 122.820 0.130 0.000 2.015 58 A HA -0.034 4.286 4.320 0.000 0.000 0.219 58 A C 1.559 179.155 177.584 0.021 0.000 1.163 58 A CA 1.112 53.184 52.037 0.058 0.000 0.646 58 A CB -0.630 18.399 19.000 0.048 0.000 0.806 58 A HN 0.730 nan 8.150 nan 0.000 0.448 59 W N -0.767 120.529 121.300 -0.006 0.000 3.239 59 W HA 0.513 5.173 4.660 0.000 0.000 0.368 59 W C 2.009 178.527 176.519 -0.002 0.000 1.154 59 W CA -0.269 57.074 57.345 -0.004 0.000 1.860 59 W CB -0.233 29.226 29.460 -0.003 0.000 1.094 59 W HN 0.369 nan 8.180 nan 0.000 0.643 60 A N 1.519 124.441 122.820 0.171 0.000 1.870 60 A HA -0.251 4.069 4.320 0.000 0.000 0.219 60 A C 1.851 179.486 177.584 0.085 0.000 1.224 60 A CA 1.679 53.779 52.037 0.104 0.000 0.650 60 A CB -0.544 18.493 19.000 0.061 0.000 0.836 60 A HN 0.365 nan 8.150 nan 0.000 0.454 61 R N -0.571 119.962 120.500 0.054 0.000 2.721 61 R HA 0.424 4.764 4.340 0.000 0.000 0.296 61 R C 0.605 176.931 176.300 0.042 0.000 1.174 61 R CA 0.348 56.472 56.100 0.039 0.000 1.129 61 R CB -0.405 29.904 30.300 0.015 0.000 1.316 61 R HN 0.860 nan 8.270 nan 0.000 0.571 62 G N 1.242 110.094 108.800 0.086 0.000 2.592 62 G HA2 -0.256 3.704 3.960 0.000 0.000 0.684 62 G HA3 -0.256 3.704 3.960 0.000 0.000 0.684 62 G C -0.366 174.529 174.900 -0.008 0.000 1.291 62 G CA -0.578 44.579 45.100 0.095 0.000 0.891 62 G HN 0.328 nan 8.290 nan 0.000 0.544 63 R N 0.003 120.487 120.500 -0.028 0.000 2.319 63 R HA 0.435 4.775 4.340 0.000 0.000 0.204 63 R C 1.963 178.129 176.300 -0.224 0.000 0.954 63 R CA 1.707 57.641 56.100 -0.277 0.000 1.066 63 R CB -0.427 29.802 30.300 -0.118 0.000 0.991 63 R HN 0.982 nan 8.270 nan 0.000 0.486 64 A N -0.325 122.424 122.820 -0.119 0.000 2.066 64 A HA 0.177 4.497 4.320 0.000 0.000 0.198 64 A C 0.209 177.743 177.584 -0.083 0.000 1.405 64 A CA -0.257 51.728 52.037 -0.086 0.000 0.973 64 A CB 0.444 19.433 19.000 -0.017 0.000 1.026 64 A HN 0.212 nan 8.150 nan 0.000 0.474 65 N N 1.893 120.551 118.700 -0.070 0.000 3.301 65 N HA 0.158 4.898 4.740 0.000 0.000 0.289 65 N C -0.769 174.699 175.510 -0.070 0.000 1.343 65 N CA 0.187 53.204 53.050 -0.054 0.000 1.136 65 N CB 0.605 39.076 38.487 -0.027 0.000 1.402 65 N HN 0.178 nan 8.380 nan 0.000 0.516 66 T N 2.338 116.831 114.554 -0.103 0.000 2.899 66 T HA 0.257 4.607 4.350 0.000 0.000 0.295 66 T C -1.682 172.977 174.700 -0.069 0.000 1.033 66 T CA -0.737 61.297 62.100 -0.109 0.000 1.084 66 T CB 1.074 69.843 68.868 -0.164 0.000 0.979 66 T HN 0.285 nan 8.240 nan 0.000 0.532 67 P HA 0.205 nan 4.420 nan 0.000 0.274 67 P C 0.392 177.667 177.300 -0.041 0.000 1.246 67 P CA -0.472 62.605 63.100 -0.038 0.000 0.795 67 P CB 0.735 32.419 31.700 -0.028 0.000 1.006 68 S N -0.736 114.945 115.700 -0.033 0.000 2.528 68 S HA 0.116 4.586 4.470 0.000 0.000 0.219 68 S C 0.591 175.171 174.600 -0.034 0.000 0.985 68 S CA 0.267 58.448 58.200 -0.031 0.000 0.914 68 S CB -0.211 62.975 63.200 -0.023 0.000 0.776 68 S HN 0.457 nan 8.310 nan 0.000 0.526 69 K N -0.121 120.257 120.400 -0.036 0.000 2.507 69 K HA 0.701 5.021 4.320 0.000 0.000 0.284 69 K C -1.745 174.829 176.600 -0.043 0.000 1.038 69 K CA -0.854 55.407 56.287 -0.044 0.000 0.903 69 K CB 2.087 34.566 32.500 -0.036 0.000 1.531 69 K HN 0.139 nan 8.250 nan 0.000 0.430 70 I N 1.142 121.682 120.570 -0.051 0.000 2.763 70 I HA 0.133 4.303 4.170 0.000 0.000 0.279 70 I C -1.658 174.433 176.117 -0.043 0.000 1.495 70 I CA -0.380 60.897 61.300 -0.038 0.000 1.125 70 I CB 1.189 39.169 38.000 -0.033 0.000 1.467 70 I HN 0.516 nan 8.210 nan 0.000 0.423 71 R N 5.424 125.909 120.500 -0.024 0.000 2.296 71 R HA 0.510 4.850 4.340 0.000 0.000 0.323 71 R C -0.821 175.476 176.300 -0.004 0.000 1.067 71 R CA -0.149 55.942 56.100 -0.015 0.000 0.946 71 R CB 1.482 31.779 30.300 -0.005 0.000 0.991 71 R HN 0.332 nan 8.270 nan 0.000 0.448 72 V N 4.146 124.062 119.914 0.003 0.000 2.656 72 V HA 0.351 4.471 4.120 0.000 0.000 0.307 72 V C -0.635 175.486 176.094 0.044 0.000 1.051 72 V CA -0.947 61.363 62.300 0.017 0.000 0.893 72 V CB 1.843 33.672 31.823 0.009 0.000 0.999 72 V HN 0.694 nan 8.190 nan 0.000 0.426 73 R N 5.029 125.550 120.500 0.036 0.000 2.215 73 R HA 0.771 5.111 4.340 0.000 0.000 0.337 73 R C -0.511 175.801 176.300 0.020 0.000 1.010 73 R CA -0.015 56.114 56.100 0.049 0.000 0.871 73 R CB 1.002 31.326 30.300 0.039 0.000 1.134 73 R HN 0.834 nan 8.270 nan 0.000 0.477 74 A N 3.024 125.853 122.820 0.014 0.000 2.384 74 A HA 0.869 5.189 4.320 0.000 0.000 0.312 74 A C -1.238 176.262 177.584 -0.140 0.000 1.113 74 A CA -0.605 51.332 52.037 -0.167 0.000 0.779 74 A CB 1.857 20.568 19.000 -0.481 0.000 1.307 74 A HN 0.804 nan 8.150 nan 0.000 0.436 75 A N 0.646 123.366 122.820 -0.167 0.000 2.423 75 A HA 0.879 5.199 4.320 0.000 0.000 0.304 75 A C -0.278 177.241 177.584 -0.108 0.000 1.104 75 A CA -0.706 51.345 52.037 0.025 0.000 0.757 75 A CB 1.269 20.406 19.000 0.228 0.000 1.313 75 A HN 1.054 nan 8.150 nan 0.000 0.423 76 R N 0.196 120.752 120.500 0.093 0.000 2.686 76 R HA 0.787 5.127 4.340 0.000 0.000 0.286 76 R C -1.052 175.328 176.300 0.134 0.000 0.969 76 R CA -0.367 55.715 56.100 -0.031 0.000 0.898 76 R CB 1.053 31.462 30.300 0.182 0.000 1.183 76 R HN 1.247 nan 8.270 nan 0.000 0.456 77 F N -0.462 119.501 119.950 0.022 0.000 4.174 77 F HA 0.374 4.901 4.527 0.000 0.000 0.313 77 F C -0.918 174.890 175.800 0.012 0.000 0.911 77 F CA -0.687 57.325 58.000 0.020 0.000 0.783 77 F CB -0.066 38.942 39.000 0.013 0.000 1.823 77 F HN 0.785 nan 8.300 nan 0.000 0.455 78 E N 0.144 120.662 120.200 0.530 0.000 9.212 78 E HA -0.248 4.102 4.350 0.000 0.000 0.454 78 E C 0.392 177.070 176.600 0.129 0.000 1.405 78 E CA 1.182 57.767 56.400 0.309 0.000 2.440 78 E CB -0.060 29.824 29.700 0.307 0.000 1.035 78 E HN 0.853 nan 8.360 nan 0.000 0.400 79 E N 0.891 121.147 120.200 0.093 0.000 2.472 79 E HA -0.103 4.247 4.350 0.000 0.000 0.200 79 E C 1.391 178.010 176.600 0.032 0.000 1.046 79 E CA 1.853 58.285 56.400 0.054 0.000 0.871 79 E CB 0.032 29.759 29.700 0.045 0.000 0.806 79 E HN 0.484 nan 8.360 nan 0.000 0.533 80 E N 0.299 120.511 120.200 0.021 0.000 2.606 80 E HA 0.207 4.557 4.350 0.000 0.000 0.224 80 E C -0.174 176.419 176.600 -0.012 0.000 0.930 80 E CA 0.333 56.735 56.400 0.003 0.000 1.125 80 E CB 0.486 30.184 29.700 -0.002 0.000 1.123 80 E HN 0.234 nan 8.360 nan 0.000 0.522 81 G N 2.079 110.865 108.800 -0.023 0.000 3.172 81 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 81 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 81 G C -0.675 174.153 174.900 -0.120 0.000 1.009 81 G CA 0.052 45.120 45.100 -0.054 0.000 0.787 81 G HN 0.303 nan 8.290 nan 0.000 0.559 82 E N 0.128 120.187 120.200 -0.234 0.000 2.398 82 E HA 0.739 5.089 4.350 0.000 0.000 0.280 82 E C -0.562 175.725 176.600 -0.521 0.000 1.122 82 E CA -0.764 55.446 56.400 -0.316 0.000 0.873 82 E CB 0.831 30.352 29.700 -0.299 0.000 1.294 82 E HN 2.156 nan 8.360 nan 0.000 0.435 83 A N 1.839 124.403 122.820 -0.426 0.000 2.393 83 A HA 0.748 5.068 4.320 0.000 0.000 0.306 83 A C -1.029 176.359 177.584 -0.327 0.000 1.050 83 A CA -0.755 51.000 52.037 -0.470 0.000 0.724 83 A CB 0.925 19.610 19.000 -0.525 0.000 1.248 83 A HN 0.537 nan 8.150 nan 0.000 0.424 84 I N 2.200 122.625 120.570 -0.241 0.000 2.493 84 I HA 0.610 4.780 4.170 0.000 0.000 0.298 84 I C -0.608 175.451 176.117 -0.097 0.000 0.998 84 I CA -0.854 60.388 61.300 -0.097 0.000 1.137 84 I CB 1.955 39.978 38.000 0.037 0.000 1.310 84 I HN 0.407 nan 8.210 nan 0.000 0.445 85 V N 4.344 124.214 119.914 -0.072 0.000 3.130 85 V HA 0.647 4.767 4.120 0.000 0.000 0.310 85 V C -0.724 175.359 176.094 -0.019 0.000 1.158 85 V CA -0.652 61.612 62.300 -0.060 0.000 1.029 85 V CB 2.235 34.012 31.823 -0.077 0.000 1.057 85 V HN 0.950 nan 8.190 nan 0.000 0.436 86 E N 0.981 121.177 120.200 -0.006 0.000 2.429 86 E HA 0.781 5.131 4.350 0.000 0.000 0.280 86 E C -0.309 176.297 176.600 0.010 0.000 1.068 86 E CA -0.606 55.797 56.400 0.005 0.000 0.837 86 E CB 1.689 31.394 29.700 0.009 0.000 1.357 86 E HN 0.929 nan 8.360 nan 0.000 0.455 87 A N 0.781 123.608 122.820 0.013 0.000 2.180 87 A HA 0.142 4.462 4.320 0.000 0.000 0.287 87 A C 0.045 177.637 177.584 0.013 0.000 1.417 87 A CA 0.571 52.616 52.037 0.014 0.000 0.858 87 A CB -0.168 18.841 19.000 0.016 0.000 1.208 87 A HN 0.672 nan 8.150 nan 0.000 0.522 88 E N -1.327 118.881 120.200 0.012 0.000 3.554 88 E HA 0.491 4.841 4.350 0.000 0.000 0.286 88 E C -0.346 176.260 176.600 0.011 0.000 1.173 88 E CA 0.640 57.048 56.400 0.013 0.000 1.117 88 E CB 0.424 30.132 29.700 0.014 0.000 1.323 88 E HN 1.120 nan 8.360 nan 0.000 0.394 89 T N 0.000 114.560 114.554 0.010 0.000 3.816 89 T HA 0.000 4.350 4.350 0.000 0.000 0.228 89 T CA 0.000 nan 62.100 nan 0.000 1.349 89 T CB 0.000 nan 68.868 nan 0.000 0.612 89 T HN 0.000 nan 8.240 nan 0.000 0.658