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 1bng_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NcDRILYSSD WLIYKTTDcY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.111 176.117 -0.011 0.000 1.063 4 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 4 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 5 N N 2.618 121.309 118.700 -0.015 0.000 2.301 5 N HA 0.082 4.822 4.740 -0.001 0.000 0.247 5 N C -0.347 175.135 175.510 -0.046 0.000 1.347 5 N CA -0.262 52.786 53.050 -0.004 0.000 0.844 5 N CB 0.668 39.108 38.487 -0.078 0.000 1.332 5 N HN 0.589 nan 8.380 nan 0.000 0.494 6 T N -3.078 111.460 114.554 -0.026 0.000 2.943 6 T HA 0.476 4.825 4.350 -0.001 0.000 0.284 6 T C 0.988 175.682 174.700 -0.010 0.000 1.015 6 T CA -0.595 61.479 62.100 -0.043 0.000 1.042 6 T CB 0.692 69.579 68.868 0.032 0.000 1.055 6 T HN -0.128 nan 8.240 nan 0.000 0.500 7 F N 0.714 120.702 119.950 0.063 0.000 2.069 7 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 7 F C 2.473 178.309 175.800 0.060 0.000 1.113 7 F CA 1.656 59.694 58.000 0.063 0.000 1.214 7 F CB -0.509 38.522 39.000 0.053 0.000 0.978 7 F HN 0.619 nan 8.300 nan 0.000 0.474 8 D N -0.305 120.237 120.400 0.237 0.000 2.117 8 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 8 D C 2.502 178.874 176.300 0.121 0.000 0.982 8 D CA 1.477 55.565 54.000 0.148 0.000 0.828 8 D CB -0.778 40.087 40.800 0.108 0.000 0.967 8 D HN 0.362 nan 8.370 nan 0.000 0.464 9 G N 1.026 109.893 108.800 0.112 0.000 2.446 9 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 9 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 9 G C 1.877 176.859 174.900 0.138 0.000 1.168 9 G CA 0.804 45.970 45.100 0.111 0.000 0.771 9 G HN 0.218 nan 8.290 nan 0.000 0.551 10 V N 1.407 121.390 119.914 0.115 0.000 2.379 10 V HA -0.020 4.099 4.120 -0.001 0.000 0.245 10 V C 3.288 179.451 176.094 0.115 0.000 1.044 10 V CA 1.729 64.087 62.300 0.098 0.000 1.036 10 V CB -0.799 31.041 31.823 0.029 0.000 0.664 10 V HN 0.475 nan 8.190 nan 0.000 0.453 11 A N 0.276 123.173 122.820 0.129 0.000 1.883 11 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 11 A C 2.013 179.650 177.584 0.088 0.000 1.186 11 A CA 2.245 54.358 52.037 0.125 0.000 0.624 11 A CB -0.705 18.377 19.000 0.138 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.444 12 D N -1.878 118.569 120.400 0.078 0.000 2.117 12 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 12 D C 1.705 177.987 176.300 -0.029 0.000 0.987 12 D CA 1.508 55.516 54.000 0.014 0.000 0.829 12 D CB -0.466 40.349 40.800 0.025 0.000 0.961 12 D HN 0.592 nan 8.370 nan 0.000 0.460 13 Y N 1.223 121.507 120.300 -0.026 0.000 2.128 13 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 13 Y C 2.282 178.157 175.900 -0.042 0.000 1.154 13 Y CA 1.358 59.473 58.100 0.025 0.000 1.149 13 Y CB -0.391 38.131 38.460 0.103 0.000 0.976 13 Y HN -0.089 nan 8.280 nan 0.000 0.505 14 L N -0.190 121.118 121.223 0.141 0.000 2.046 14 L HA -0.278 4.061 4.340 -0.001 0.000 0.208 14 L C 2.532 179.287 176.870 -0.192 0.000 1.077 14 L CA 1.665 56.528 54.840 0.038 0.000 0.747 14 L CB -0.581 41.514 42.059 0.059 0.000 0.896 14 L HN 0.299 nan 8.230 nan 0.000 0.432 15 Q N -1.009 118.697 119.800 -0.157 0.000 2.167 15 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 15 Q C 2.127 177.818 176.000 -0.515 0.000 0.970 15 Q CA 1.813 57.453 55.803 -0.272 0.000 0.855 15 Q CB -0.075 28.600 28.738 -0.106 0.000 0.911 15 Q HN 0.533 nan 8.270 nan 0.000 0.438 16 T N -0.283 113.913 114.554 -0.598 0.000 2.770 16 T HA -0.089 4.260 4.350 -0.001 0.000 0.258 16 T C 0.966 175.003 174.700 -1.105 0.000 1.039 16 T CA 1.134 62.684 62.100 -0.917 0.000 1.143 16 T CB -0.141 68.019 68.868 -1.179 0.000 0.866 16 T HN 0.285 nan 8.240 nan 0.000 0.428 17 Y N -0.351 119.569 120.300 -0.633 0.000 2.444 17 Y HA 0.336 4.885 4.550 -0.002 0.000 0.249 17 Y C 0.626 176.290 175.900 -0.393 0.000 1.134 17 Y CA -0.957 56.809 58.100 -0.556 0.000 1.261 17 Y CB -0.589 37.492 38.460 -0.631 0.000 1.143 17 Y HN 0.422 nan 8.280 nan 0.000 0.523 18 H N 0.448 119.314 119.070 -0.339 0.000 2.839 18 H HA -0.188 4.368 4.556 -0.001 0.000 0.298 18 H C -0.201 175.210 175.328 0.139 0.000 1.224 18 H CA 0.695 56.529 56.048 -0.358 0.000 1.144 18 H CB -1.407 28.164 29.762 -0.318 0.000 1.372 18 H HN 0.447 nan 8.280 nan 0.000 0.408 19 K N -0.869 119.698 120.400 0.279 0.000 2.642 19 K HA 0.514 4.834 4.320 -0.001 0.000 0.290 19 K C -1.134 175.629 176.600 0.272 0.000 1.006 19 K CA -1.102 55.360 56.287 0.293 0.000 0.869 19 K CB 1.569 34.226 32.500 0.261 0.000 1.499 19 K HN -0.003 nan 8.250 nan 0.000 0.403 20 L N 1.261 122.563 121.223 0.132 0.000 2.453 20 L HA 0.378 4.717 4.340 -0.001 0.000 0.261 20 L C -1.995 174.873 176.870 -0.003 0.000 1.179 20 L CA -1.945 52.881 54.840 -0.023 0.000 0.813 20 L CB 0.390 42.326 42.059 -0.204 0.000 1.110 20 L HN 0.557 nan 8.230 nan 0.000 0.466 21 P HA 0.008 nan 4.420 nan 0.000 0.271 21 P C -0.241 177.005 177.300 -0.091 0.000 1.233 21 P CA -0.268 62.459 63.100 -0.622 0.000 0.789 21 P CB 0.453 31.687 31.700 -0.778 0.000 0.951 22 D N 0.371 120.702 120.400 -0.114 0.000 2.265 22 D HA -0.135 4.505 4.640 -0.001 0.000 0.208 22 D C 1.201 177.469 176.300 -0.054 0.000 0.977 22 D CA 1.000 54.977 54.000 -0.038 0.000 0.871 22 D CB -0.430 40.345 40.800 -0.041 0.000 0.925 22 D HN 0.506 nan 8.370 nan 0.000 0.485 23 N N -0.087 118.539 118.700 -0.123 0.000 2.521 23 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 23 N C -0.085 175.211 175.510 -0.356 0.000 1.146 23 N CA 0.114 53.021 53.050 -0.237 0.000 0.893 23 N CB -0.245 38.052 38.487 -0.316 0.000 0.975 23 N HN 0.180 nan 8.380 nan 0.000 0.451 24 Y N 1.218 121.471 120.300 -0.077 0.000 2.387 24 Y HA 0.550 5.099 4.550 -0.001 0.000 0.330 24 Y C 0.683 176.556 175.900 -0.045 0.000 1.133 24 Y CA -1.064 56.998 58.100 -0.062 0.000 1.152 24 Y CB 1.470 39.907 38.460 -0.039 0.000 1.215 24 Y HN -0.038 nan 8.280 nan 0.000 0.466 25 I N -0.858 119.767 120.570 0.092 0.000 2.722 25 I HA 0.573 4.742 4.170 -0.001 0.000 0.295 25 I C -0.330 175.812 176.117 0.041 0.000 1.161 25 I CA -1.096 60.230 61.300 0.043 0.000 1.032 25 I CB 2.182 40.170 38.000 -0.019 0.000 1.244 25 I HN 0.576 nan 8.210 nan 0.000 0.421 26 T N 0.833 115.422 114.554 0.057 0.000 2.813 26 T HA 0.306 4.655 4.350 -0.001 0.000 0.297 26 T C 0.841 175.564 174.700 0.037 0.000 1.036 26 T CA -0.314 61.822 62.100 0.061 0.000 1.044 26 T CB 1.422 70.338 68.868 0.079 0.000 0.993 26 T HN 0.829 nan 8.240 nan 0.000 0.535 27 K N 0.596 121.036 120.400 0.067 0.000 2.044 27 K HA -0.153 4.167 4.320 -0.001 0.000 0.210 27 K C 2.774 179.498 176.600 0.207 0.000 1.049 27 K CA 1.894 58.272 56.287 0.152 0.000 0.927 27 K CB -0.439 32.216 32.500 0.258 0.000 0.713 27 K HN 0.809 nan 8.250 nan 0.000 0.443 28 S N 0.788 116.574 115.700 0.144 0.000 2.402 28 S HA -0.149 4.320 4.470 -0.001 0.000 0.229 28 S C 1.810 176.475 174.600 0.108 0.000 1.021 28 S CA 1.049 59.323 58.200 0.124 0.000 0.974 28 S CB -0.164 63.089 63.200 0.088 0.000 0.800 28 S HN 0.288 nan 8.310 nan 0.000 0.484 29 E N 1.691 121.943 120.200 0.086 0.000 2.047 29 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 29 E C 2.486 179.130 176.600 0.073 0.000 0.987 29 E CA 1.058 57.498 56.400 0.065 0.000 0.799 29 E CB -0.431 29.296 29.700 0.046 0.000 0.752 29 E HN 0.701 nan 8.360 nan 0.000 0.449 30 A N 1.187 124.052 122.820 0.075 0.000 1.877 30 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 30 A C 2.070 179.799 177.584 0.242 0.000 1.186 30 A CA 1.547 53.637 52.037 0.087 0.000 0.620 30 A CB -0.569 18.370 19.000 -0.101 0.000 0.822 30 A HN 0.173 nan 8.150 nan 0.000 0.443 31 Q N -0.623 119.370 119.800 0.321 0.000 2.077 31 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 31 Q C 2.319 178.402 176.000 0.139 0.000 0.989 31 Q CA 1.741 57.696 55.803 0.253 0.000 0.853 31 Q CB -0.433 28.418 28.738 0.188 0.000 0.907 31 Q HN 0.695 nan 8.270 nan 0.000 0.418 32 A N 0.304 123.189 122.820 0.109 0.000 2.067 32 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 32 A C 1.866 179.490 177.584 0.067 0.000 1.158 32 A CA 0.802 52.882 52.037 0.072 0.000 0.661 32 A CB -0.320 18.715 19.000 0.058 0.000 0.801 32 A HN 0.299 nan 8.150 nan 0.000 0.452 33 L N -1.675 119.597 121.223 0.080 0.000 2.492 33 L HA 0.163 4.503 4.340 -0.001 0.000 0.223 33 L C 1.562 178.477 176.870 0.076 0.000 1.132 33 L CA 0.706 55.585 54.840 0.066 0.000 0.850 33 L CB 0.056 42.148 42.059 0.056 0.000 0.966 33 L HN 0.584 nan 8.230 nan 0.000 0.454 34 G N -1.449 107.411 108.800 0.100 0.000 2.148 34 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.157 34 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.157 34 G C -0.364 174.620 174.900 0.141 0.000 1.012 34 G CA -0.519 44.636 45.100 0.090 0.000 0.677 34 G HN 0.226 nan 8.290 nan 0.000 0.506 35 W N 1.609 122.900 121.300 -0.016 0.000 2.266 35 W HA 0.553 5.213 4.660 -0.001 0.000 0.317 35 W C -0.213 176.295 176.519 -0.019 0.000 1.310 35 W CA -0.578 56.751 57.345 -0.027 0.000 1.207 35 W CB 1.083 30.523 29.460 -0.034 0.000 1.199 35 W HN 0.327 nan 8.180 nan 0.000 0.544 36 V N 9.092 128.732 119.914 -0.457 0.000 2.349 36 V HA 0.329 4.448 4.120 -0.001 0.000 0.284 36 V C 1.030 176.643 176.094 -0.801 0.000 1.014 36 V CA -0.224 61.750 62.300 -0.543 0.000 0.826 36 V CB 0.219 31.901 31.823 -0.236 0.000 1.009 36 V HN 0.890 nan 8.190 nan 0.000 0.431 37 A N 3.607 125.733 122.820 -1.156 0.000 1.903 37 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 37 A C 2.279 179.778 177.584 -0.143 0.000 1.191 37 A CA 2.660 54.250 52.037 -0.745 0.000 0.638 37 A CB -0.494 18.117 19.000 -0.648 0.000 0.823 37 A HN 0.712 nan 8.150 nan 0.000 0.451 38 S N -0.585 115.066 115.700 -0.082 0.000 2.440 38 S HA -0.114 4.355 4.470 -0.001 0.000 0.238 38 S C 1.620 176.349 174.600 0.214 0.000 1.010 38 S CA 1.573 59.848 58.200 0.125 0.000 0.972 38 S CB -0.160 63.057 63.200 0.027 0.000 0.774 38 S HN 0.642 nan 8.310 nan 0.000 0.501 39 K N 0.221 120.608 120.400 -0.020 0.000 2.358 39 K HA 0.198 4.517 4.320 -0.001 0.000 0.197 39 K C 1.001 177.345 176.600 -0.426 0.000 1.025 39 K CA 0.282 56.520 56.287 -0.083 0.000 1.104 39 K CB 0.331 32.786 32.500 -0.075 0.000 0.855 39 K HN 0.319 nan 8.250 nan 0.000 0.531 40 G N 3.836 112.134 108.800 -0.837 0.000 2.421 40 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.300 40 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.300 40 G C 0.153 174.843 174.900 -0.350 0.000 0.974 40 G CA 0.820 45.259 45.100 -1.101 0.000 1.062 40 G HN 0.530 nan 8.290 nan 0.000 0.514 41 N N -0.581 118.083 118.700 -0.060 0.000 2.238 41 N HA 0.170 4.909 4.740 -0.001 0.000 0.222 41 N C 1.666 177.280 175.510 0.173 0.000 1.133 41 N CA 0.128 53.209 53.050 0.053 0.000 0.854 41 N CB 0.154 38.658 38.487 0.028 0.000 1.041 41 N HN 0.386 nan 8.380 nan 0.000 0.510 42 L N 1.188 122.556 121.223 0.241 0.000 2.013 42 L HA -0.045 4.294 4.340 -0.001 0.000 0.212 42 L C 2.226 179.141 176.870 0.077 0.000 1.073 42 L CA 2.046 56.924 54.840 0.064 0.000 0.753 42 L CB -0.911 40.945 42.059 -0.338 0.000 0.890 42 L HN 0.292 nan 8.230 nan 0.000 0.432 43 A N -1.362 121.539 122.820 0.134 0.000 2.067 43 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 43 A C 1.899 179.502 177.584 0.032 0.000 1.158 43 A CA 1.634 53.713 52.037 0.071 0.000 0.661 43 A CB -0.648 18.369 19.000 0.027 0.000 0.801 43 A HN 0.570 nan 8.150 nan 0.000 0.452 44 D N -0.404 120.019 120.400 0.040 0.000 2.137 44 D HA -0.081 4.558 4.640 -0.001 0.000 0.202 44 D C 2.109 178.427 176.300 0.030 0.000 0.970 44 D CA 1.904 55.920 54.000 0.027 0.000 0.837 44 D CB -0.163 40.652 40.800 0.026 0.000 0.981 44 D HN 0.489 nan 8.370 nan 0.000 0.475 45 V N -2.214 117.728 119.914 0.048 0.000 3.471 45 V HA 0.522 4.641 4.120 -0.001 0.000 0.258 45 V C 0.854 176.963 176.094 0.026 0.000 1.192 45 V CA 0.623 62.950 62.300 0.045 0.000 1.116 45 V CB 0.154 32.022 31.823 0.075 0.000 0.792 45 V HN 0.069 nan 8.190 nan 0.000 0.459 46 A N 0.804 123.631 122.820 0.013 0.000 3.409 46 A HA 0.706 5.025 4.320 -0.001 0.000 0.282 46 A C -2.914 174.658 177.584 -0.020 0.000 1.064 46 A CA -1.114 50.915 52.037 -0.013 0.000 0.889 46 A CB 0.020 18.998 19.000 -0.036 0.000 1.251 46 A HN 0.359 nan 8.150 nan 0.000 0.538 47 P HA 0.243 nan 4.420 nan 0.000 0.261 47 P C 1.243 178.519 177.300 -0.039 0.000 1.173 47 P CA 2.377 65.465 63.100 -0.021 0.000 0.760 47 P CB 0.652 32.339 31.700 -0.022 0.000 0.783 48 G N 1.515 110.287 108.800 -0.047 0.000 2.179 48 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 48 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 48 G C 0.117 174.957 174.900 -0.100 0.000 0.977 48 G CA -0.104 44.952 45.100 -0.072 0.000 0.641 48 G HN 0.520 nan 8.290 nan 0.000 0.533 49 K N 0.338 120.686 120.400 -0.087 0.000 2.123 49 K HA 0.748 5.067 4.320 -0.001 0.000 0.248 49 K C -0.332 176.166 176.600 -0.171 0.000 0.969 49 K CA -0.399 55.793 56.287 -0.159 0.000 0.882 49 K CB 1.880 34.295 32.500 -0.141 0.000 1.080 49 K HN 0.131 nan 8.250 nan 0.000 0.441 50 S N 0.995 116.494 115.700 -0.335 0.000 2.570 50 S HA 0.473 4.942 4.470 -0.001 0.000 0.286 50 S C -0.262 174.167 174.600 -0.285 0.000 1.099 50 S CA -0.846 57.129 58.200 -0.375 0.000 0.913 50 S CB 1.184 64.114 63.200 -0.451 0.000 1.085 50 S HN 0.332 nan 8.310 nan 0.000 0.480 51 I N 2.496 122.895 120.570 -0.285 0.000 2.496 51 I HA 0.563 4.732 4.170 -0.001 0.000 0.285 51 I C 0.879 177.089 176.117 0.156 0.000 1.080 51 I CA 0.527 61.731 61.300 -0.160 0.000 1.404 51 I CB -0.001 37.804 38.000 -0.325 0.000 1.403 51 I HN 0.832 nan 8.210 nan 0.000 0.539 52 G N 2.650 111.580 108.800 0.216 0.000 2.519 52 G HA2 0.505 4.465 3.960 -0.001 0.000 0.292 52 G HA3 0.505 4.465 3.960 -0.001 0.000 0.292 52 G C -0.011 174.985 174.900 0.159 0.000 1.507 52 G CA 0.132 45.356 45.100 0.207 0.000 0.806 52 G HN 0.932 nan 8.290 nan 0.000 0.523 53 G N -0.291 108.615 108.800 0.177 0.000 2.195 53 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.224 53 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.224 53 G C -0.032 174.949 174.900 0.135 0.000 0.990 53 G CA 0.403 45.626 45.100 0.204 0.000 0.639 53 G HN 0.807 nan 8.290 nan 0.000 0.514 54 D N 0.473 120.945 120.400 0.120 0.000 2.339 54 D HA 0.405 5.044 4.640 -0.001 0.000 0.245 54 D C 1.100 177.445 176.300 0.074 0.000 1.115 54 D CA -0.163 53.893 54.000 0.094 0.000 0.917 54 D CB 1.202 42.067 40.800 0.108 0.000 1.192 54 D HN 0.265 nan 8.370 nan 0.000 0.428 55 I N 1.290 121.890 120.570 0.050 0.000 2.692 55 I HA -0.019 4.151 4.170 -0.001 0.000 0.284 55 I C 0.137 176.313 176.117 0.100 0.000 1.159 55 I CA 0.061 61.385 61.300 0.038 0.000 1.423 55 I CB 0.310 38.309 38.000 -0.001 0.000 1.380 55 I HN 0.184 nan 8.210 nan 0.000 0.580 56 F N 5.620 125.552 119.950 -0.031 0.000 2.444 56 F HA 0.275 4.801 4.527 -0.001 0.000 0.342 56 F C 1.096 176.863 175.800 -0.055 0.000 1.121 56 F CA -0.111 57.859 58.000 -0.051 0.000 0.997 56 F CB 1.726 40.703 39.000 -0.038 0.000 1.130 56 F HN 0.468 nan 8.300 nan 0.000 0.454 57 S N 3.392 118.603 115.700 -0.815 0.000 2.351 57 S HA -0.207 4.263 4.470 -0.001 0.000 0.220 57 S C 0.918 175.166 174.600 -0.586 0.000 1.035 57 S CA 2.117 59.941 58.200 -0.627 0.000 1.031 57 S CB -0.435 62.413 63.200 -0.586 0.000 0.928 57 S HN 0.906 nan 8.310 nan 0.000 0.433 58 N N -0.298 117.832 118.700 -0.950 0.000 2.815 58 N HA -0.142 4.598 4.740 -0.001 0.000 0.248 58 N C 0.446 175.801 175.510 -0.258 0.000 1.110 58 N CA 0.696 53.494 53.050 -0.420 0.000 0.699 58 N CB -1.407 36.938 38.487 -0.237 0.000 1.040 58 N HN 0.469 nan 8.380 nan 0.000 0.555 59 R N 0.149 120.479 120.500 -0.284 0.000 2.096 59 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 59 R C 0.971 177.212 176.300 -0.098 0.000 1.127 59 R CA 1.672 57.672 56.100 -0.167 0.000 0.968 59 R CB -0.117 30.087 30.300 -0.161 0.000 0.861 59 R HN 0.562 nan 8.270 nan 0.000 0.440 60 E N -0.275 119.882 120.200 -0.070 0.000 2.502 60 E HA 0.062 4.411 4.350 -0.001 0.000 0.194 60 E C 0.658 177.244 176.600 -0.022 0.000 1.062 60 E CA 0.261 56.648 56.400 -0.020 0.000 0.867 60 E CB 0.440 30.158 29.700 0.029 0.000 0.888 60 E HN 0.482 nan 8.360 nan 0.000 0.510 61 G N 2.266 111.031 108.800 -0.057 0.000 2.249 61 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.273 61 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.273 61 G C 0.706 175.559 174.900 -0.078 0.000 1.036 61 G CA 0.757 45.815 45.100 -0.070 0.000 0.824 61 G HN 0.268 nan 8.290 nan 0.000 0.504 62 K N -1.197 119.155 120.400 -0.080 0.000 2.296 62 K HA 0.202 4.521 4.320 -0.001 0.000 0.200 62 K C 1.213 177.648 176.600 -0.275 0.000 1.048 62 K CA 0.490 56.747 56.287 -0.050 0.000 0.966 62 K CB 0.187 32.797 32.500 0.183 0.000 0.754 62 K HN 0.464 nan 8.250 nan 0.000 0.466 63 L N 2.581 123.487 121.223 -0.529 0.000 2.322 63 L HA 0.300 4.639 4.340 -0.001 0.000 0.279 63 L C -2.296 174.328 176.870 -0.409 0.000 1.036 63 L CA -2.641 51.667 54.840 -0.886 0.000 0.807 63 L CB 1.033 42.051 42.059 -1.735 0.000 1.226 63 L HN -0.138 nan 8.230 nan 0.000 0.433 64 P HA 0.009 nan 4.420 nan 0.000 0.261 64 P C -0.234 177.194 177.300 0.212 0.000 1.183 64 P CA 0.082 63.216 63.100 0.057 0.000 0.761 64 P CB 0.424 32.210 31.700 0.144 0.000 0.785 65 G N 2.474 111.344 108.800 0.117 0.000 2.417 65 G HA2 0.644 4.603 3.960 -0.001 0.000 0.334 65 G HA3 0.644 4.603 3.960 -0.001 0.000 0.334 65 G C -1.054 173.885 174.900 0.065 0.000 1.150 65 G CA -0.531 44.641 45.100 0.121 0.000 0.923 65 G HN 0.588 nan 8.290 nan 0.000 0.485 66 K N -0.155 120.267 120.400 0.037 0.000 2.598 66 K HA 0.393 4.712 4.320 -0.001 0.000 0.271 66 K C -0.225 176.360 176.600 -0.024 0.000 0.947 66 K CA -0.634 55.652 56.287 -0.002 0.000 0.854 66 K CB 1.560 34.050 32.500 -0.016 0.000 1.401 66 K HN 0.762 nan 8.250 nan 0.000 0.415 67 S N 1.384 117.068 115.700 -0.026 0.000 2.533 67 S HA 0.432 4.901 4.470 -0.001 0.000 0.282 67 S C 1.035 175.603 174.600 -0.053 0.000 1.304 67 S CA 0.868 59.047 58.200 -0.034 0.000 1.063 67 S CB 0.722 63.906 63.200 -0.026 0.000 0.881 67 S HN 1.288 nan 8.310 nan 0.000 0.493 68 G N 2.358 111.120 108.800 -0.064 0.000 2.217 68 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.246 68 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.246 68 G C 0.127 174.947 174.900 -0.132 0.000 0.990 68 G CA 0.187 45.237 45.100 -0.085 0.000 0.627 68 G HN 0.991 nan 8.290 nan 0.000 0.522 69 R N 1.636 122.046 120.500 -0.150 0.000 2.265 69 R HA 0.538 4.877 4.340 -0.001 0.000 0.314 69 R C 0.272 176.413 176.300 -0.264 0.000 1.053 69 R CA 0.575 56.519 56.100 -0.260 0.000 0.931 69 R CB 0.463 30.592 30.300 -0.284 0.000 1.024 69 R HN 0.366 nan 8.270 nan 0.000 0.457 70 T N 0.812 115.147 114.554 -0.365 0.000 2.885 70 T HA 0.504 4.853 4.350 -0.001 0.000 0.285 70 T C -0.850 173.581 174.700 -0.449 0.000 1.019 70 T CA -0.764 61.172 62.100 -0.274 0.000 1.010 70 T CB 1.003 69.760 68.868 -0.185 0.000 1.022 70 T HN 0.557 nan 8.240 nan 0.000 0.466 71 W N 0.962 122.154 121.300 -0.180 0.000 2.689 71 W HA 0.748 5.407 4.660 -0.001 0.000 0.340 71 W C 0.536 176.913 176.519 -0.236 0.000 1.060 71 W CA -0.966 56.257 57.345 -0.204 0.000 1.218 71 W CB 1.877 31.298 29.460 -0.065 0.000 1.410 71 W HN 0.580 nan 8.180 nan 0.000 0.528 72 R N 1.188 121.561 120.500 -0.211 0.000 2.837 72 R HA 0.474 4.814 4.340 -0.001 0.000 0.271 72 R C -0.749 175.393 176.300 -0.265 0.000 0.993 72 R CA -1.084 54.780 56.100 -0.394 0.000 0.931 72 R CB 2.753 32.553 30.300 -0.835 0.000 1.206 72 R HN 0.652 nan 8.270 nan 0.000 0.474 73 E N 0.498 120.714 120.200 0.027 0.000 2.359 73 E HA 0.833 5.182 4.350 -0.001 0.000 0.266 73 E C -1.576 175.191 176.600 0.279 0.000 0.920 73 E CA -1.265 55.260 56.400 0.208 0.000 0.788 73 E CB 2.233 32.079 29.700 0.243 0.000 1.279 73 E HN 0.541 nan 8.360 nan 0.000 0.438 74 A N 1.511 124.472 122.820 0.234 0.000 2.547 74 A HA 0.454 4.773 4.320 -0.001 0.000 0.297 74 A C -1.684 175.987 177.584 0.143 0.000 1.056 74 A CA -0.957 51.146 52.037 0.109 0.000 0.688 74 A CB 1.423 20.285 19.000 -0.230 0.000 1.282 74 A HN 0.605 nan 8.150 nan 0.000 0.400 75 D N 1.202 121.727 120.400 0.208 0.000 2.345 75 D HA 0.528 5.167 4.640 -0.001 0.000 0.247 75 D C 0.023 176.404 176.300 0.135 0.000 1.108 75 D CA 0.440 54.520 54.000 0.133 0.000 0.894 75 D CB 0.764 41.600 40.800 0.061 0.000 1.203 75 D HN 0.313 nan 8.370 nan 0.000 0.430 76 I N 2.016 122.563 120.570 -0.038 0.000 2.689 76 I HA 0.214 4.383 4.170 -0.001 0.000 0.299 76 I C 0.362 176.381 176.117 -0.163 0.000 1.059 76 I CA -0.614 60.558 61.300 -0.213 0.000 1.055 76 I CB 1.666 39.207 38.000 -0.765 0.000 1.243 76 I HN 0.365 nan 8.210 nan 0.000 0.425 77 N N 2.185 120.799 118.700 -0.143 0.000 2.800 77 N HA -0.288 4.451 4.740 -0.001 0.000 0.250 77 N C -0.478 175.020 175.510 -0.019 0.000 1.078 77 N CA 0.771 53.771 53.050 -0.083 0.000 0.804 77 N CB -1.708 36.728 38.487 -0.085 0.000 1.135 77 N HN 0.650 nan 8.380 nan 0.000 0.565 78 Y N 1.375 121.616 120.300 -0.099 0.000 2.335 78 Y HA 0.397 4.946 4.550 -0.001 0.000 0.331 78 Y C 1.828 177.670 175.900 -0.097 0.000 1.094 78 Y CA 1.064 59.113 58.100 -0.085 0.000 1.253 78 Y CB 0.807 39.211 38.460 -0.094 0.000 1.203 78 Y HN 0.192 nan 8.280 nan 0.000 0.508 79 T N -0.350 113.682 114.554 -0.871 0.000 3.232 79 T HA 0.364 4.713 4.350 -0.001 0.000 0.259 79 T C 0.082 174.242 174.700 -0.899 0.000 0.987 79 T CA 0.490 62.210 62.100 -0.633 0.000 1.096 79 T CB -0.334 68.344 68.868 -0.317 0.000 1.131 79 T HN 0.665 nan 8.240 nan 0.000 0.445 80 S N -0.753 114.354 115.700 -0.988 0.000 2.636 80 S HA 0.689 5.158 4.470 -0.001 0.000 0.268 80 S C 0.338 174.784 174.600 -0.256 0.000 1.159 80 S CA -0.106 57.752 58.200 -0.569 0.000 0.815 80 S CB 1.117 64.179 63.200 -0.230 0.000 1.130 80 S HN 1.803 nan 8.310 nan 0.000 0.471 81 G N 0.462 109.274 108.800 0.021 0.000 2.527 81 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.227 81 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.227 81 G C -0.610 174.403 174.900 0.189 0.000 1.291 81 G CA -0.265 44.885 45.100 0.083 0.000 0.904 81 G HN 1.112 nan 8.290 nan 0.000 0.577 82 F N 1.898 121.996 119.950 0.247 0.000 2.444 82 F HA 0.525 5.052 4.527 -0.001 0.000 0.331 82 F C 1.826 177.809 175.800 0.304 0.000 1.167 82 F CA 0.070 58.221 58.000 0.251 0.000 1.262 82 F CB 0.511 39.608 39.000 0.163 0.000 1.196 82 F HN 0.470 nan 8.300 nan 0.000 0.583 83 R N 1.420 122.164 120.500 0.407 0.000 2.738 83 R HA 0.091 4.430 4.340 -0.001 0.000 0.268 83 R C 0.098 176.553 176.300 0.258 0.000 1.062 83 R CA -0.459 55.793 56.100 0.254 0.000 1.158 83 R CB 0.196 30.575 30.300 0.132 0.000 1.046 83 R HN 0.704 nan 8.270 nan 0.000 0.493 84 N N -0.220 118.605 118.700 0.208 0.000 2.620 84 N HA 0.097 4.836 4.740 -0.001 0.000 0.307 84 N C -0.124 175.428 175.510 0.069 0.000 1.316 84 N CA -0.614 52.517 53.050 0.135 0.000 0.931 84 N CB 0.001 38.561 38.487 0.121 0.000 1.116 84 N HN 0.428 nan 8.380 nan 0.000 0.573 85 c N -1.194 117.421 118.600 0.026 0.000 3.104 85 c HA 0.347 4.917 4.570 -0.001 0.000 0.284 85 c C -0.693 173.350 174.090 -0.078 0.000 1.326 85 c CA -0.315 55.984 56.329 -0.049 0.000 1.725 85 c CB -1.499 40.984 42.510 -0.044 0.000 2.156 85 c HN 0.491 nan 8.230 nan 0.000 0.638 86 D N 2.326 122.725 120.400 -0.002 0.000 2.295 86 D HA 0.349 4.988 4.640 -0.001 0.000 0.248 86 D C 0.249 176.555 176.300 0.010 0.000 1.154 86 D CA 0.571 54.612 54.000 0.068 0.000 0.857 86 D CB 0.665 41.489 40.800 0.041 0.000 1.117 86 D HN 0.280 nan 8.370 nan 0.000 0.468 87 R N 1.763 122.325 120.500 0.105 0.000 2.698 87 R HA 0.543 4.883 4.340 -0.001 0.000 0.275 87 R C -0.750 175.742 176.300 0.320 0.000 1.001 87 R CA -0.897 55.268 56.100 0.109 0.000 0.896 87 R CB 2.218 32.509 30.300 -0.015 0.000 1.218 87 R HN 0.409 nan 8.270 nan 0.000 0.462 88 I N 2.083 122.822 120.570 0.282 0.000 2.404 88 I HA 0.379 4.548 4.170 -0.001 0.000 0.293 88 I C -1.260 175.073 176.117 0.361 0.000 0.992 88 I CA -0.911 60.611 61.300 0.370 0.000 1.149 88 I CB 1.137 39.327 38.000 0.315 0.000 1.315 88 I HN 0.386 nan 8.210 nan 0.000 0.446 89 L N 8.767 130.217 121.223 0.377 0.000 2.333 89 L HA 0.499 4.838 4.340 -0.001 0.000 0.280 89 L C -1.234 176.005 176.870 0.613 0.000 1.004 89 L CA -0.442 54.603 54.840 0.342 0.000 0.820 89 L CB 1.474 43.516 42.059 -0.029 0.000 1.247 89 L HN 0.486 nan 8.230 nan 0.000 0.416 90 Y N 0.429 120.974 120.300 0.410 0.000 2.442 90 Y HA 0.850 5.399 4.550 -0.001 0.000 0.344 90 Y C -0.206 175.646 175.900 -0.079 0.000 0.976 90 Y CA -1.451 56.800 58.100 0.251 0.000 1.040 90 Y CB 1.271 39.839 38.460 0.180 0.000 1.228 90 Y HN 0.553 nan 8.280 nan 0.000 0.451 91 S N 0.538 115.904 115.700 -0.557 0.000 2.713 91 S HA 0.338 4.807 4.470 -0.001 0.000 0.283 91 S C 0.824 174.850 174.600 -0.956 0.000 1.161 91 S CA -0.167 57.359 58.200 -1.123 0.000 0.999 91 S CB 1.232 63.437 63.200 -1.660 0.000 1.039 91 S HN 1.027 nan 8.310 nan 0.000 0.548 92 S N -0.137 115.034 115.700 -0.882 0.000 2.474 92 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 92 S C 0.604 174.623 174.600 -0.969 0.000 0.997 92 S CA 0.875 58.574 58.200 -0.835 0.000 0.949 92 S CB -0.765 62.133 63.200 -0.503 0.000 0.766 92 S HN 0.887 nan 8.310 nan 0.000 0.517 93 D N -1.152 118.775 120.400 -0.789 0.000 2.501 93 D HA 0.112 4.752 4.640 -0.001 0.000 0.226 93 D C -0.350 175.796 176.300 -0.257 0.000 1.198 93 D CA -0.848 52.869 54.000 -0.471 0.000 0.830 93 D CB -1.348 39.309 40.800 -0.237 0.000 1.014 93 D HN 0.568 nan 8.370 nan 0.000 0.496 94 W N 0.213 121.454 121.300 -0.099 0.000 4.034 94 W HA -0.224 4.436 4.660 -0.000 0.000 0.345 94 W C -0.570 175.971 176.519 0.037 0.000 1.308 94 W CA -0.458 56.886 57.345 -0.003 0.000 0.740 94 W CB -2.256 27.213 29.460 0.015 0.000 2.404 94 W HN 0.063 nan 8.180 nan 0.000 1.353 95 L N 1.912 123.183 121.223 0.080 0.000 2.350 95 L HA 0.501 4.841 4.340 -0.001 0.000 0.275 95 L C 0.922 178.020 176.870 0.379 0.000 1.099 95 L CA -0.744 54.231 54.840 0.225 0.000 0.808 95 L CB 0.414 42.651 42.059 0.296 0.000 1.149 95 L HN -0.094 nan 8.230 nan 0.000 0.442 96 I N 2.662 123.456 120.570 0.372 0.000 2.466 96 I HA 0.381 4.550 4.170 -0.001 0.000 0.289 96 I C -0.842 175.431 176.117 0.260 0.000 1.026 96 I CA -0.499 61.042 61.300 0.403 0.000 1.078 96 I CB 1.650 39.818 38.000 0.280 0.000 1.249 96 I HN 0.444 nan 8.210 nan 0.000 0.429 97 Y N 4.331 124.793 120.300 0.270 0.000 2.602 97 Y HA 0.569 5.118 4.550 -0.001 0.000 0.342 97 Y C 0.016 176.023 175.900 0.179 0.000 1.029 97 Y CA -0.836 57.359 58.100 0.159 0.000 1.080 97 Y CB 2.293 40.768 38.460 0.024 0.000 1.284 97 Y HN 0.494 nan 8.280 nan 0.000 0.485 98 K N -0.496 120.069 120.400 0.275 0.000 2.477 98 K HA 0.789 5.108 4.320 -0.001 0.000 0.255 98 K C -1.513 175.180 176.600 0.155 0.000 0.952 98 K CA -0.793 55.603 56.287 0.182 0.000 0.826 98 K CB 2.439 34.788 32.500 -0.251 0.000 1.331 98 K HN 0.562 nan 8.250 nan 0.000 0.437 99 T N 0.101 114.730 114.554 0.125 0.000 2.912 99 T HA 0.352 4.702 4.350 -0.001 0.000 0.299 99 T C -0.086 174.599 174.700 -0.025 0.000 1.052 99 T CA -0.262 61.779 62.100 -0.099 0.000 0.996 99 T CB 1.538 70.173 68.868 -0.388 0.000 1.070 99 T HN 0.812 nan 8.240 nan 0.000 0.465 100 T N -0.289 114.213 114.554 -0.087 0.000 3.091 100 T HA 0.256 4.605 4.350 -0.001 0.000 0.277 100 T C 0.084 174.742 174.700 -0.069 0.000 0.996 100 T CA 0.050 62.146 62.100 -0.006 0.000 0.897 100 T CB -0.073 68.801 68.868 0.011 0.000 1.109 100 T HN 0.627 nan 8.240 nan 0.000 0.534 101 D N -0.259 120.050 120.400 -0.152 0.000 2.819 101 D HA 0.261 4.900 4.640 -0.001 0.000 0.326 101 D C 0.212 176.419 176.300 -0.155 0.000 1.408 101 D CA -0.871 53.050 54.000 -0.131 0.000 0.811 101 D CB -1.119 39.609 40.800 -0.120 0.000 1.148 101 D HN 0.243 nan 8.370 nan 0.000 0.457 102 c N 0.955 119.413 118.600 -0.236 0.000 4.424 102 c HA -0.215 4.355 4.570 -0.001 0.000 0.304 102 c C -0.013 174.018 174.090 -0.098 0.000 1.344 102 c CA 0.281 56.450 56.329 -0.266 0.000 2.033 102 c CB -2.758 39.735 42.510 -0.029 0.000 1.264 102 c HN 0.709 nan 8.230 nan 0.000 0.750 103 Y N -3.120 117.069 120.300 -0.186 0.000 4.272 103 Y HA -0.336 4.213 4.550 -0.001 0.000 0.232 103 Y C 1.454 177.105 175.900 -0.416 0.000 1.149 103 Y CA 1.354 59.234 58.100 -0.365 0.000 1.961 103 Y CB -2.046 36.494 38.460 0.133 0.000 1.611 103 Y HN 0.689 nan 8.280 nan 0.000 0.682 104 Q N 0.175 119.817 119.800 -0.263 0.000 2.062 104 Q HA 0.004 4.343 4.340 -0.001 0.000 0.196 104 Q C 1.215 177.059 176.000 -0.261 0.000 0.967 104 Q CA 1.661 57.369 55.803 -0.158 0.000 0.832 104 Q CB 0.328 29.012 28.738 -0.091 0.000 0.899 104 Q HN 0.625 nan 8.270 nan 0.000 0.442 105 T N -2.234 112.057 114.554 -0.438 0.000 2.896 105 T HA 0.640 4.989 4.350 -0.001 0.000 0.297 105 T C -0.927 173.414 174.700 -0.598 0.000 1.108 105 T CA -0.820 61.072 62.100 -0.346 0.000 1.004 105 T CB 1.392 70.183 68.868 -0.128 0.000 1.159 105 T HN -0.040 nan 8.240 nan 0.000 0.499 106 F N -0.105 119.851 119.950 0.009 0.000 2.588 106 F HA 0.716 5.243 4.527 -0.001 0.000 0.314 106 F C 0.256 176.123 175.800 0.110 0.000 1.069 106 F CA -0.764 57.266 58.000 0.049 0.000 0.931 106 F CB 2.893 41.905 39.000 0.020 0.000 1.260 106 F HN 0.664 nan 8.300 nan 0.000 0.465 107 T N 1.187 115.923 114.554 0.304 0.000 2.881 107 T HA 0.264 4.613 4.350 -0.001 0.000 0.290 107 T C -0.858 173.789 174.700 -0.088 0.000 1.000 107 T CA -0.979 61.184 62.100 0.105 0.000 0.978 107 T CB 1.743 70.591 68.868 -0.032 0.000 0.997 107 T HN 0.485 nan 8.240 nan 0.000 0.443 108 K N 3.100 123.277 120.400 -0.373 0.000 2.368 108 K HA 0.315 4.635 4.320 -0.001 0.000 0.282 108 K C 0.724 177.099 176.600 -0.376 0.000 1.035 108 K CA -0.189 55.572 56.287 -0.876 0.000 0.973 108 K CB 0.223 32.288 32.500 -0.725 0.000 0.957 108 K HN 0.729 nan 8.250 nan 0.000 0.474 109 I N 0.181 120.579 120.570 -0.287 0.000 4.403 109 I HA 0.303 4.473 4.170 -0.001 0.000 0.331 109 I C 0.075 176.157 176.117 -0.059 0.000 1.327 109 I CA -0.650 60.576 61.300 -0.123 0.000 1.175 109 I CB 0.432 38.389 38.000 -0.072 0.000 1.165 109 I HN 0.296 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.465 120.500 -0.058 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.348 30.300 0.080 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535