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 2qoy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 R N 1.456 121.928 120.500 -0.047 0.000 2.827 2 R HA 0.310 4.650 4.340 0.000 0.000 0.269 2 R C -0.166 175.902 176.300 -0.387 0.000 1.048 2 R CA 0.096 56.104 56.100 -0.152 0.000 1.173 2 R CB 0.471 30.626 30.300 -0.240 0.000 1.070 2 R HN 0.549 nan 8.270 nan 0.000 0.498 3 H N 0.458 119.297 119.070 -0.385 0.000 2.499 3 H HA 0.259 4.815 4.556 0.000 0.000 0.352 3 H C -0.831 174.109 175.328 -0.648 0.000 1.237 3 H CA -0.122 55.747 56.048 -0.298 0.000 1.343 3 H CB 1.137 30.879 29.762 -0.033 0.000 1.578 3 H HN 0.421 nan 8.280 nan 0.000 0.577 4 Y N -0.182 120.229 120.300 0.185 0.000 2.323 4 Y HA 0.045 4.595 4.550 0.000 0.000 0.322 4 Y C 0.189 176.159 175.900 0.118 0.000 1.133 4 Y CA -0.641 57.533 58.100 0.122 0.000 1.093 4 Y CB 1.320 39.831 38.460 0.086 0.000 1.203 4 Y HN 0.602 nan 8.280 nan 0.000 0.427 5 E N 4.151 124.490 120.200 0.231 0.000 2.261 5 E HA 0.137 4.487 4.350 0.000 0.000 0.308 5 E C -0.374 176.311 176.600 0.143 0.000 1.400 5 E CA -0.487 56.012 56.400 0.165 0.000 1.542 5 E CB 0.033 29.802 29.700 0.115 0.000 1.369 5 E HN 0.642 nan 8.360 nan 0.000 0.493 6 I N 1.472 122.146 120.570 0.174 0.000 2.648 6 I HA 0.078 4.248 4.170 0.000 0.000 0.284 6 I C -0.861 175.312 176.117 0.093 0.000 1.153 6 I CA 0.135 61.518 61.300 0.139 0.000 1.426 6 I CB 1.198 39.313 38.000 0.191 0.000 1.381 6 I HN 0.014 nan 8.210 nan 0.000 0.571 7 V N 8.547 128.472 119.914 0.018 0.000 2.888 7 V HA 0.787 4.908 4.120 0.000 0.000 0.309 7 V C -1.503 174.533 176.094 -0.096 0.000 1.114 7 V CA -0.504 61.735 62.300 -0.101 0.000 0.940 7 V CB 1.702 33.435 31.823 -0.149 0.000 1.021 7 V HN 0.878 nan 8.190 nan 0.000 0.426 8 F N 4.535 124.386 119.950 -0.165 0.000 2.619 8 F HA 0.836 5.364 4.527 0.000 0.000 0.308 8 F C -0.857 174.861 175.800 -0.136 0.000 1.097 8 F CA -1.245 56.609 58.000 -0.242 0.000 0.953 8 F CB 2.022 40.741 39.000 -0.468 0.000 1.287 8 F HN 0.637 nan 8.300 nan 0.000 0.446 9 M N 2.848 122.429 119.600 -0.032 0.000 2.181 9 M HA 0.820 5.300 4.480 0.000 0.000 0.323 9 M C -1.822 174.451 176.300 -0.045 0.000 1.004 9 M CA -0.862 54.298 55.300 -0.233 0.000 0.941 9 M CB 1.699 33.854 32.600 -0.742 0.000 1.579 9 M HN 0.442 nan 8.290 nan 0.000 0.427 10 V N 1.553 121.498 119.914 0.052 0.000 2.837 10 V HA 0.268 4.388 4.120 0.000 0.000 0.310 10 V C 0.600 176.732 176.094 0.063 0.000 1.059 10 V CA -0.678 61.682 62.300 0.100 0.000 1.004 10 V CB 1.305 33.209 31.823 0.136 0.000 1.045 10 V HN 0.844 nan 8.190 nan 0.000 0.465 11 H N 5.852 124.925 119.070 0.005 0.000 3.001 11 H HA 0.022 4.578 4.556 0.000 0.000 0.334 11 H C -1.558 173.784 175.328 0.023 0.000 1.034 11 H CA -0.912 55.138 56.048 0.002 0.000 1.420 11 H CB 1.643 31.410 29.762 0.009 0.000 1.405 11 H HN 0.387 nan 8.280 nan 0.000 0.593 12 P HA -0.165 nan 4.420 nan 0.000 0.214 12 P C 0.384 177.773 177.300 0.148 0.000 1.163 12 P CA 1.202 64.282 63.100 -0.033 0.000 0.883 12 P CB 0.265 31.875 31.700 -0.150 0.000 0.788 13 D N -0.014 120.574 120.400 0.313 0.000 2.490 13 D HA -0.004 4.636 4.640 0.000 0.000 0.255 13 D C 1.044 177.473 176.300 0.214 0.000 1.248 13 D CA 0.624 54.792 54.000 0.279 0.000 0.887 13 D CB -0.312 40.670 40.800 0.303 0.000 0.978 13 D HN 0.450 nan 8.370 nan 0.000 0.491 14 Q N -1.276 118.653 119.800 0.214 0.000 1.936 14 Q HA 0.015 4.355 4.340 0.000 0.000 0.196 14 Q C 1.272 177.307 176.000 0.059 0.000 0.792 14 Q CA 0.024 55.887 55.803 0.100 0.000 0.972 14 Q CB 0.654 29.435 28.738 0.071 0.000 1.235 14 Q HN 0.153 nan 8.270 nan 0.000 0.419 15 S N 0.632 116.370 115.700 0.063 0.000 2.465 15 S HA -0.189 4.281 4.470 0.000 0.000 0.241 15 S C 1.572 176.126 174.600 -0.077 0.000 1.000 15 S CA 1.232 59.413 58.200 -0.033 0.000 0.964 15 S CB -0.066 63.217 63.200 0.138 0.000 0.763 15 S HN 0.341 nan 8.310 nan 0.000 0.512 16 E N 1.971 122.165 120.200 -0.011 0.000 2.204 16 E HA -0.194 4.156 4.350 0.000 0.000 0.195 16 E C 1.928 178.510 176.600 -0.031 0.000 0.990 16 E CA 1.066 57.459 56.400 -0.011 0.000 0.821 16 E CB -0.695 29.008 29.700 0.005 0.000 0.750 16 E HN 0.786 nan 8.360 nan 0.000 0.477 17 Q N 0.841 120.620 119.800 -0.035 0.000 2.245 17 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 17 Q C 2.491 178.461 176.000 -0.050 0.000 0.955 17 Q CA 0.853 56.636 55.803 -0.034 0.000 0.870 17 Q CB -0.192 28.539 28.738 -0.011 0.000 0.945 17 Q HN 0.112 nan 8.270 nan 0.000 0.461 18 V N 2.670 122.527 119.914 -0.095 0.000 2.236 18 V HA -0.281 3.840 4.120 0.000 0.000 0.255 18 V C -0.379 175.696 176.094 -0.033 0.000 1.068 18 V CA 2.632 64.867 62.300 -0.108 0.000 1.044 18 V CB -1.892 29.641 31.823 -0.484 0.000 0.653 18 V HN 0.360 nan 8.190 nan 0.000 0.448 19 P HA -0.116 nan 4.420 nan 0.000 0.216 19 P C 1.786 179.058 177.300 -0.046 0.000 1.153 19 P CA 2.207 65.300 63.100 -0.012 0.000 0.848 19 P CB -0.325 31.375 31.700 0.000 0.000 0.787 20 G N 0.561 109.322 108.800 -0.064 0.000 2.433 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 20 G C 1.715 176.499 174.900 -0.192 0.000 1.186 20 G CA 1.500 46.544 45.100 -0.094 0.000 0.779 20 G HN 0.179 nan 8.290 nan 0.000 0.543 21 M N 0.195 119.647 119.600 -0.247 0.000 2.110 21 M HA -0.096 4.384 4.480 0.000 0.000 0.257 21 M C 2.617 178.315 176.300 -1.004 0.000 1.071 21 M CA 1.606 56.537 55.300 -0.615 0.000 1.096 21 M CB -0.730 31.658 32.600 -0.353 0.000 1.300 21 M HN 0.205 nan 8.290 nan 0.000 0.411 22 I N 0.042 120.363 120.570 -0.416 0.000 2.087 22 I HA -0.340 3.830 4.170 0.000 0.000 0.240 22 I C 2.527 178.564 176.117 -0.132 0.000 1.054 22 I CA 1.929 63.147 61.300 -0.136 0.000 1.311 22 I CB -0.750 37.295 38.000 0.076 0.000 1.024 22 I HN 0.414 nan 8.210 nan 0.000 0.402 23 E N 0.942 121.076 120.200 -0.109 0.000 2.219 23 E HA -0.258 4.092 4.350 0.000 0.000 0.198 23 E C 2.242 178.802 176.600 -0.067 0.000 0.998 23 E CA 1.301 57.666 56.400 -0.058 0.000 0.818 23 E CB 0.114 29.785 29.700 -0.048 0.000 0.741 23 E HN 0.442 nan 8.360 nan 0.000 0.477 24 R N -0.897 119.506 120.500 -0.162 0.000 2.052 24 R HA -0.017 4.323 4.340 0.000 0.000 0.224 24 R C 2.350 178.680 176.300 0.050 0.000 1.149 24 R CA 1.419 57.465 56.100 -0.091 0.000 0.962 24 R CB -0.604 29.604 30.300 -0.153 0.000 0.856 24 R HN 0.286 nan 8.270 nan 0.000 0.433 25 Y N 1.650 121.962 120.300 0.020 0.000 2.040 25 Y HA -0.326 4.224 4.550 0.000 0.000 0.275 25 Y C 3.027 178.948 175.900 0.035 0.000 1.171 25 Y CA 1.189 59.302 58.100 0.022 0.000 1.123 25 Y CB -1.088 37.419 38.460 0.078 0.000 0.963 25 Y HN 0.283 nan 8.280 nan 0.000 0.493 26 T N -0.849 113.834 114.554 0.214 0.000 2.592 26 T HA -0.385 3.965 4.350 0.000 0.000 0.267 26 T C 1.990 176.741 174.700 0.087 0.000 1.060 26 T CA 1.649 63.828 62.100 0.131 0.000 1.167 26 T CB -1.102 67.823 68.868 0.095 0.000 0.863 26 T HN 0.433 nan 8.240 nan 0.000 0.431 27 A N 2.576 125.436 122.820 0.067 0.000 1.859 27 A HA 0.171 4.492 4.320 0.000 0.000 0.217 27 A C 2.976 180.587 177.584 0.045 0.000 1.198 27 A CA 2.956 55.020 52.037 0.045 0.000 0.629 27 A CB -1.669 17.349 19.000 0.030 0.000 0.830 27 A HN 0.999 nan 8.150 nan 0.000 0.446 28 A N -0.152 122.701 122.820 0.055 0.000 1.873 28 A HA -0.165 4.155 4.320 0.000 0.000 0.218 28 A C 2.161 179.765 177.584 0.033 0.000 1.193 28 A CA 1.795 53.856 52.037 0.040 0.000 0.629 28 A CB -0.785 18.242 19.000 0.045 0.000 0.826 28 A HN 0.549 nan 8.150 nan 0.000 0.447 29 I N -0.725 119.874 120.570 0.050 0.000 2.058 29 I HA -0.274 3.896 4.170 0.000 0.000 0.235 29 I C 2.715 178.848 176.117 0.027 0.000 1.053 29 I CA 2.020 63.343 61.300 0.038 0.000 1.313 29 I CB -1.088 36.947 38.000 0.058 0.000 1.039 29 I HN 0.290 nan 8.210 nan 0.000 0.396 30 T N 0.654 115.227 114.554 0.031 0.000 2.652 30 T HA -0.162 4.189 4.350 0.000 0.000 0.267 30 T C 1.947 176.661 174.700 0.022 0.000 1.039 30 T CA 1.629 63.743 62.100 0.024 0.000 1.153 30 T CB -1.044 67.843 68.868 0.031 0.000 0.863 30 T HN 0.620 nan 8.240 nan 0.000 0.428 31 G N 1.504 110.318 108.800 0.024 0.000 2.505 31 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 31 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 31 G C 1.223 176.132 174.900 0.015 0.000 1.145 31 G CA 0.760 45.871 45.100 0.019 0.000 0.761 31 G HN 0.686 nan 8.290 nan 0.000 0.571 32 A N 0.495 123.323 122.820 0.014 0.000 2.604 32 A HA 0.420 4.740 4.320 0.000 0.000 0.248 32 A C 1.044 178.635 177.584 0.013 0.000 1.466 32 A CA 0.916 52.960 52.037 0.011 0.000 1.222 32 A CB -0.458 18.546 19.000 0.007 0.000 0.945 32 A HN 0.406 nan 8.150 nan 0.000 0.600 33 E N -2.087 118.122 120.200 0.014 0.000 3.547 33 E HA -0.235 4.115 4.350 0.000 0.000 0.300 33 E C 0.807 177.415 176.600 0.014 0.000 0.857 33 E CA 1.193 57.603 56.400 0.016 0.000 1.039 33 E CB -2.320 27.390 29.700 0.015 0.000 1.524 33 E HN 0.839 nan 8.360 nan 0.000 0.457 34 G N 0.517 109.324 108.800 0.011 0.000 2.485 34 G HA2 0.417 4.377 3.960 0.000 0.000 0.260 34 G HA3 0.417 4.377 3.960 0.000 0.000 0.260 34 G C -0.069 174.824 174.900 -0.011 0.000 1.459 34 G CA 0.373 45.473 45.100 -0.000 0.000 1.060 34 G HN 0.097 nan 8.290 nan 0.000 0.546 35 K N -1.768 118.597 120.400 -0.058 0.000 2.636 35 K HA 0.302 4.623 4.320 0.000 0.000 0.268 35 K C -1.688 174.744 176.600 -0.281 0.000 0.958 35 K CA -0.597 55.633 56.287 -0.094 0.000 0.875 35 K CB 1.239 33.739 32.500 0.000 0.000 1.382 35 K HN 0.364 nan 8.250 nan 0.000 0.405 36 I N 3.367 123.822 120.570 -0.192 0.000 2.441 36 I HA 0.334 4.504 4.170 0.000 0.000 0.295 36 I C 0.076 176.138 176.117 -0.091 0.000 0.994 36 I CA -0.602 60.590 61.300 -0.180 0.000 1.144 36 I CB 1.646 39.648 38.000 0.003 0.000 1.314 36 I HN 0.758 nan 8.210 nan 0.000 0.445 37 H N 4.505 123.639 119.070 0.106 0.000 2.785 37 H HA 0.424 4.980 4.556 0.000 0.000 0.268 37 H C 0.093 175.477 175.328 0.094 0.000 1.153 37 H CA -0.433 55.675 56.048 0.100 0.000 1.111 37 H CB 0.972 30.810 29.762 0.127 0.000 1.633 37 H HN 0.486 nan 8.280 nan 0.000 0.576 38 R N 0.942 121.545 120.500 0.172 0.000 2.780 38 R HA 0.396 4.736 4.340 0.000 0.000 0.280 38 R C -2.477 173.898 176.300 0.125 0.000 1.016 38 R CA -0.807 55.377 56.100 0.139 0.000 0.854 38 R CB 1.509 31.897 30.300 0.146 0.000 1.293 38 R HN 0.030 nan 8.270 nan 0.000 0.483 39 L N 1.772 123.066 121.223 0.118 0.000 3.077 39 L HA 0.369 4.709 4.340 0.000 0.000 0.254 39 L C -1.929 175.010 176.870 0.115 0.000 0.959 39 L CA -0.280 54.634 54.840 0.124 0.000 1.030 39 L CB 2.128 44.256 42.059 0.114 0.000 1.679 39 L HN 0.899 nan 8.230 nan 0.000 0.468 40 E N 2.483 122.776 120.200 0.155 0.000 2.331 40 E HA 0.291 4.641 4.350 0.000 0.000 0.275 40 E C -1.485 175.256 176.600 0.235 0.000 0.895 40 E CA -0.612 55.879 56.400 0.153 0.000 0.753 40 E CB 2.897 32.719 29.700 0.203 0.000 1.216 40 E HN 0.515 nan 8.360 nan 0.000 0.434 41 D N 1.753 122.245 120.400 0.153 0.000 2.683 41 D HA 0.204 4.844 4.640 0.000 0.000 0.309 41 D C 0.047 176.451 176.300 0.172 0.000 1.238 41 D CA -0.383 53.743 54.000 0.210 0.000 0.936 41 D CB 0.079 40.979 40.800 0.166 0.000 1.001 41 D HN 0.383 nan 8.370 nan 0.000 0.505 42 W N 2.481 123.769 121.300 -0.020 0.000 2.336 42 W HA 0.009 4.670 4.660 0.000 0.000 0.277 42 W C 1.813 178.248 176.519 -0.139 0.000 1.211 42 W CA 1.071 58.387 57.345 -0.050 0.000 1.187 42 W CB -0.902 28.553 29.460 -0.008 0.000 1.132 42 W HN 0.447 nan 8.180 nan 0.000 0.562 43 G N 0.050 108.771 108.800 -0.132 0.000 2.633 43 G HA2 -0.383 3.578 3.960 0.000 0.000 0.263 43 G HA3 -0.383 3.578 3.960 0.000 0.000 0.263 43 G C 0.008 174.603 174.900 -0.508 0.000 1.310 43 G CA -0.097 44.519 45.100 -0.805 0.000 0.914 43 G HN 0.264 nan 8.290 nan 0.000 0.569 44 R N 0.541 120.815 120.500 -0.377 0.000 2.473 44 R HA 0.293 4.633 4.340 0.000 0.000 0.315 44 R C 0.877 177.181 176.300 0.007 0.000 0.972 44 R CA 0.686 56.729 56.100 -0.095 0.000 1.047 44 R CB 0.062 30.348 30.300 -0.024 0.000 0.932 44 R HN 0.642 nan 8.270 nan 0.000 0.411 45 R N 2.453 123.010 120.500 0.094 0.000 2.912 45 R HA 0.158 4.499 4.340 0.000 0.000 0.262 45 R C -1.025 175.357 176.300 0.136 0.000 1.057 45 R CA -0.836 55.363 56.100 0.164 0.000 0.981 45 R CB 1.442 31.943 30.300 0.335 0.000 1.201 45 R HN 0.485 nan 8.270 nan 0.000 0.484 46 Q N 1.195 121.061 119.800 0.109 0.000 2.382 46 Q HA 0.361 4.701 4.340 0.000 0.000 0.229 46 Q C -1.285 174.766 176.000 0.086 0.000 1.006 46 Q CA 0.115 55.964 55.803 0.077 0.000 0.916 46 Q CB 0.954 29.723 28.738 0.053 0.000 1.235 46 Q HN 0.508 nan 8.270 nan 0.000 0.512 47 L N 2.653 123.899 121.223 0.039 0.000 2.349 47 L HA 0.534 4.874 4.340 0.000 0.000 0.278 47 L C 0.607 177.448 176.870 -0.048 0.000 0.996 47 L CA -0.596 54.223 54.840 -0.036 0.000 0.825 47 L CB 1.719 43.700 42.059 -0.130 0.000 1.243 47 L HN 0.932 nan 8.230 nan 0.000 0.412 48 A N 4.077 126.869 122.820 -0.047 0.000 1.859 48 A HA -0.176 4.145 4.320 0.000 0.000 0.217 48 A C 0.492 178.123 177.584 0.079 0.000 1.198 48 A CA 1.733 53.794 52.037 0.040 0.000 0.629 48 A CB -0.509 18.558 19.000 0.112 0.000 0.830 48 A HN 0.692 nan 8.150 nan 0.000 0.446 49 Y N -2.215 118.086 120.300 0.001 0.000 2.429 49 Y HA 0.667 5.217 4.550 0.000 0.000 0.342 49 Y C -2.862 172.998 175.900 -0.067 0.000 1.004 49 Y CA -3.753 54.333 58.100 -0.024 0.000 1.075 49 Y CB 0.705 39.151 38.460 -0.024 0.000 1.214 49 Y HN -0.012 nan 8.280 nan 0.000 0.455 50 P HA 0.085 nan 4.420 nan 0.000 0.264 50 P C -0.173 177.056 177.300 -0.119 0.000 1.537 50 P CA 0.277 63.210 63.100 -0.278 0.000 1.189 50 P CB 0.200 31.639 31.700 -0.434 0.000 1.687 51 I N 2.987 123.431 120.570 -0.209 0.000 2.725 51 I HA -0.080 4.091 4.170 0.000 0.000 0.296 51 I C 0.348 176.447 176.117 -0.029 0.000 1.155 51 I CA 0.291 61.578 61.300 -0.021 0.000 1.450 51 I CB -1.156 36.764 38.000 -0.133 0.000 1.478 51 I HN 0.330 nan 8.210 nan 0.000 0.642 52 N N 6.455 125.160 118.700 0.009 0.000 2.608 52 N HA -0.260 4.480 4.740 0.000 0.000 0.273 52 N C -0.626 174.866 175.510 -0.030 0.000 1.133 52 N CA 1.210 54.259 53.050 -0.002 0.000 0.726 52 N CB -0.247 38.252 38.487 0.019 0.000 0.890 52 N HN 0.713 nan 8.380 nan 0.000 0.548 53 K N -0.126 120.232 120.400 -0.069 0.000 0.847 53 K HA -0.177 4.144 4.320 0.000 0.000 0.800 53 K C -0.102 176.441 176.600 -0.095 0.000 2.306 53 K CA 0.652 56.903 56.287 -0.061 0.000 1.514 53 K CB -0.900 31.617 32.500 0.028 0.000 2.737 53 K HN 0.867 nan 8.250 nan 0.000 0.219 54 L N 0.501 121.732 121.223 0.015 0.000 3.092 54 L HA -0.179 4.161 4.340 0.000 0.000 0.617 54 L C 0.890 177.754 176.870 -0.011 0.000 1.006 54 L CA 0.952 55.802 54.840 0.016 0.000 1.302 54 L CB -1.672 40.280 42.059 -0.178 0.000 1.573 54 L HN 0.825 nan 8.230 nan 0.000 0.771 55 H N 1.386 120.403 119.070 -0.088 0.000 2.555 55 H HA 0.327 4.883 4.556 0.000 0.000 0.283 55 H C 0.233 175.510 175.328 -0.085 0.000 1.037 55 H CA 0.114 56.115 56.048 -0.080 0.000 1.169 55 H CB 0.243 29.978 29.762 -0.044 0.000 1.375 55 H HN 0.422 nan 8.280 nan 0.000 0.582 56 K N 0.394 120.794 120.400 0.000 0.000 2.535 56 K HA 0.748 5.068 4.320 0.000 0.000 0.250 56 K C -1.047 175.472 176.600 -0.134 0.000 0.948 56 K CA -0.574 55.688 56.287 -0.043 0.000 0.796 56 K CB 2.602 35.085 32.500 -0.028 0.000 1.216 56 K HN 0.097 nan 8.250 nan 0.000 0.432 57 A N 1.997 124.712 122.820 -0.175 0.000 2.385 57 A HA 0.327 4.647 4.320 0.000 0.000 0.290 57 A C -1.461 175.914 177.584 -0.347 0.000 1.094 57 A CA -0.690 51.146 52.037 -0.334 0.000 0.729 57 A CB 0.282 18.934 19.000 -0.580 0.000 1.194 57 A HN 0.925 nan 8.150 nan 0.000 0.442 58 H N 2.489 121.424 119.070 -0.226 0.000 3.289 58 H HA 0.321 4.877 4.556 0.000 0.000 0.248 58 H C -0.716 174.519 175.328 -0.155 0.000 1.175 58 H CA 0.576 56.571 56.048 -0.088 0.000 1.496 58 H CB -0.274 29.487 29.762 -0.001 0.000 1.571 58 H HN 0.620 nan 8.280 nan 0.000 0.495 59 Y N 3.228 123.554 120.300 0.043 0.000 2.357 59 Y HA 0.303 4.853 4.550 0.000 0.000 0.340 59 Y C 0.119 175.993 175.900 -0.043 0.000 1.260 59 Y CA -0.249 57.791 58.100 -0.100 0.000 1.425 59 Y CB 0.976 39.241 38.460 -0.324 0.000 1.326 59 Y HN 0.282 nan 8.280 nan 0.000 0.580 60 V N 3.664 123.469 119.914 -0.181 0.000 2.891 60 V HA 0.199 4.319 4.120 0.000 0.000 0.304 60 V C -0.700 175.160 176.094 -0.390 0.000 1.171 60 V CA -0.939 61.183 62.300 -0.296 0.000 0.943 60 V CB 1.928 33.294 31.823 -0.763 0.000 1.037 60 V HN 0.555 nan 8.190 nan 0.000 0.427 61 L N 2.336 123.530 121.223 -0.048 0.000 2.874 61 L HA 0.667 5.007 4.340 0.000 0.000 0.229 61 L C 0.390 177.295 176.870 0.058 0.000 1.200 61 L CA 0.255 55.112 54.840 0.028 0.000 0.976 61 L CB 1.618 43.824 42.059 0.246 0.000 1.887 61 L HN 0.928 nan 8.230 nan 0.000 0.543 62 M N -0.703 118.974 119.600 0.128 0.000 1.421 62 M HA 0.230 4.710 4.480 0.000 0.000 0.470 62 M C -1.336 175.057 176.300 0.156 0.000 2.219 62 M CA 0.025 55.427 55.300 0.170 0.000 0.561 62 M CB 0.017 32.749 32.600 0.220 0.000 3.569 62 M HN 0.537 nan 8.290 nan 0.000 0.649 63 N N 0.174 118.972 118.700 0.163 0.000 2.469 63 N HA -0.041 4.699 4.740 0.000 0.000 0.283 63 N C -0.589 174.988 175.510 0.111 0.000 1.326 63 N CA 0.795 53.946 53.050 0.167 0.000 0.646 63 N CB -1.202 37.389 38.487 0.173 0.000 0.894 63 N HN 0.593 nan 8.380 nan 0.000 0.533 64 V N -1.301 118.667 119.914 0.091 0.000 4.876 64 V HA 0.745 4.865 4.120 0.000 0.000 0.280 64 V C 0.749 176.741 176.094 -0.171 0.000 1.427 64 V CA 0.120 62.371 62.300 -0.081 0.000 0.805 64 V CB 1.832 33.663 31.823 0.014 0.000 1.337 64 V HN 0.510 nan 8.190 nan 0.000 0.439 65 E N -0.690 119.388 120.200 -0.202 0.000 3.242 65 E HA 0.368 4.718 4.350 0.000 0.000 0.122 65 E C -0.147 176.379 176.600 -0.123 0.000 0.893 65 E CA 0.279 56.483 56.400 -0.326 0.000 1.520 65 E CB 0.489 29.864 29.700 -0.541 0.000 1.004 65 E HN 1.120 nan 8.360 nan 0.000 0.373 66 A N 1.805 124.639 122.820 0.024 0.000 2.287 66 A HA 0.643 4.963 4.320 0.000 0.000 0.273 66 A C -2.364 175.298 177.584 0.130 0.000 1.091 66 A CA -1.095 50.975 52.037 0.054 0.000 0.817 66 A CB 0.145 19.174 19.000 0.047 0.000 1.069 66 A HN 0.110 nan 8.150 nan 0.000 0.492 67 P HA -0.001 nan 4.420 nan 0.000 0.269 67 P C 0.342 177.710 177.300 0.114 0.000 1.209 67 P CA 0.002 63.163 63.100 0.102 0.000 0.776 67 P CB 0.563 32.294 31.700 0.052 0.000 0.876 68 Q N 1.549 121.435 119.800 0.144 0.000 2.197 68 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 68 Q C 1.716 177.701 176.000 -0.025 0.000 0.993 68 Q CA 1.646 57.491 55.803 0.070 0.000 0.883 68 Q CB -0.627 28.169 28.738 0.097 0.000 0.916 68 Q HN 0.567 nan 8.270 nan 0.000 0.418 69 E N 1.424 121.622 120.200 -0.003 0.000 2.012 69 E HA -0.274 4.076 4.350 0.000 0.000 0.211 69 E C 2.161 178.728 176.600 -0.054 0.000 1.029 69 E CA 2.755 59.141 56.400 -0.023 0.000 0.867 69 E CB -0.244 29.452 29.700 -0.008 0.000 0.790 69 E HN 0.359 nan 8.360 nan 0.000 0.482 70 V N 0.770 120.657 119.914 -0.046 0.000 2.250 70 V HA -0.324 3.796 4.120 0.000 0.000 0.250 70 V C 2.766 178.787 176.094 -0.122 0.000 1.060 70 V CA 2.656 64.915 62.300 -0.067 0.000 1.030 70 V CB -1.665 30.136 31.823 -0.038 0.000 0.643 70 V HN 0.557 nan 8.190 nan 0.000 0.445 71 I N 0.753 121.234 120.570 -0.149 0.000 2.335 71 I HA -0.159 4.011 4.170 0.000 0.000 0.251 71 I C 2.130 178.107 176.117 -0.233 0.000 1.129 71 I CA 2.384 63.542 61.300 -0.238 0.000 1.402 71 I CB -1.019 36.701 38.000 -0.466 0.000 1.069 71 I HN 0.447 nan 8.210 nan 0.000 0.424 72 D N 1.675 121.963 120.400 -0.186 0.000 2.077 72 D HA -0.262 4.378 4.640 0.000 0.000 0.197 72 D C 2.146 178.366 176.300 -0.135 0.000 0.983 72 D CA 2.133 56.049 54.000 -0.140 0.000 0.841 72 D CB -0.256 40.489 40.800 -0.091 0.000 0.992 72 D HN 0.599 nan 8.370 nan 0.000 0.450 73 E N 0.381 120.510 120.200 -0.118 0.000 2.114 73 E HA -0.255 4.095 4.350 0.000 0.000 0.199 73 E C 2.445 178.928 176.600 -0.195 0.000 1.008 73 E CA 1.006 57.338 56.400 -0.113 0.000 0.810 73 E CB -0.837 28.810 29.700 -0.088 0.000 0.739 73 E HN 0.404 nan 8.360 nan 0.000 0.456 74 L N 1.705 122.761 121.223 -0.278 0.000 2.013 74 L HA -0.211 4.130 4.340 0.000 0.000 0.212 74 L C 2.209 178.661 176.870 -0.696 0.000 1.073 74 L CA 2.084 56.609 54.840 -0.524 0.000 0.753 74 L CB -0.545 41.209 42.059 -0.508 0.000 0.890 74 L HN 0.041 nan 8.230 nan 0.000 0.432 75 E N -0.599 119.388 120.200 -0.355 0.000 2.055 75 E HA -0.330 4.020 4.350 0.000 0.000 0.209 75 E C 2.064 178.570 176.600 -0.157 0.000 1.036 75 E CA 2.629 58.962 56.400 -0.113 0.000 0.849 75 E CB -0.576 29.096 29.700 -0.048 0.000 0.767 75 E HN 0.809 nan 8.360 nan 0.000 0.461 76 T N -0.763 113.685 114.554 -0.178 0.000 2.699 76 T HA -0.272 4.078 4.350 0.000 0.000 0.268 76 T C 2.170 176.697 174.700 -0.288 0.000 1.036 76 T CA 2.373 64.344 62.100 -0.215 0.000 1.147 76 T CB -1.230 67.597 68.868 -0.069 0.000 0.862 76 T HN 0.374 nan 8.240 nan 0.000 0.446 77 T N 0.173 114.600 114.554 -0.210 0.000 2.699 77 T HA -0.144 4.206 4.350 0.000 0.000 0.268 77 T C 1.718 176.319 174.700 -0.164 0.000 1.036 77 T CA 1.346 63.372 62.100 -0.124 0.000 1.147 77 T CB -1.369 67.315 68.868 -0.306 0.000 0.862 77 T HN 0.528 nan 8.240 nan 0.000 0.446 78 F N 1.837 121.675 119.950 -0.187 0.000 2.287 78 F HA -0.058 4.469 4.527 0.000 0.000 0.301 78 F C 2.784 178.476 175.800 -0.180 0.000 1.069 78 F CA 0.480 58.362 58.000 -0.198 0.000 1.372 78 F CB -0.126 38.746 39.000 -0.215 0.000 1.056 78 F HN 0.085 nan 8.300 nan 0.000 0.523 79 R N -0.971 119.450 120.500 -0.133 0.000 2.210 79 R HA 0.027 4.368 4.340 0.000 0.000 0.203 79 R C 1.509 177.638 176.300 -0.284 0.000 1.010 79 R CA 0.677 56.612 56.100 -0.275 0.000 1.008 79 R CB -0.854 29.156 30.300 -0.483 0.000 0.923 79 R HN 0.281 nan 8.270 nan 0.000 0.469 80 F N 0.779 120.727 119.950 -0.003 0.000 2.619 80 F HA 0.183 4.710 4.527 0.000 0.000 0.293 80 F C 1.163 176.959 175.800 -0.006 0.000 1.119 80 F CA -0.488 57.504 58.000 -0.014 0.000 1.445 80 F CB -0.287 38.691 39.000 -0.035 0.000 1.119 80 F HN -0.099 nan 8.300 nan 0.000 0.573 81 N N 1.717 120.509 118.700 0.153 0.000 2.895 81 N HA -0.033 4.707 4.740 0.000 0.000 0.277 81 N C 0.138 175.698 175.510 0.082 0.000 1.185 81 N CA 0.203 53.317 53.050 0.106 0.000 1.106 81 N CB -0.037 38.511 38.487 0.101 0.000 1.422 81 N HN 0.211 nan 8.380 nan 0.000 0.521 82 D N 1.382 121.824 120.400 0.071 0.000 2.254 82 D HA -0.233 4.407 4.640 0.000 0.000 0.201 82 D C 1.751 178.074 176.300 0.039 0.000 0.998 82 D CA 1.551 55.578 54.000 0.045 0.000 0.885 82 D CB 0.143 40.959 40.800 0.027 0.000 0.915 82 D HN 0.573 nan 8.370 nan 0.000 0.460 83 A N 0.273 123.118 122.820 0.041 0.000 1.908 83 A HA -0.091 4.229 4.320 0.000 0.000 0.218 83 A C 1.363 179.007 177.584 0.099 0.000 1.181 83 A CA 0.838 52.906 52.037 0.051 0.000 0.627 83 A CB -0.360 18.668 19.000 0.048 0.000 0.818 83 A HN 0.224 nan 8.150 nan 0.000 0.445 84 V N 1.174 121.145 119.914 0.095 0.000 2.481 84 V HA 0.506 4.626 4.120 0.000 0.000 0.286 84 V C 0.378 176.508 176.094 0.059 0.000 1.042 84 V CA -0.463 61.895 62.300 0.096 0.000 0.928 84 V CB 1.007 32.893 31.823 0.105 0.000 0.986 84 V HN 0.473 nan 8.190 nan 0.000 0.462 85 I N 4.124 124.713 120.570 0.031 0.000 5.537 85 I HA 0.591 4.761 4.170 0.000 0.000 0.170 85 I C 0.839 176.941 176.117 -0.025 0.000 1.303 85 I CA -0.943 60.360 61.300 0.005 0.000 1.660 85 I CB -0.178 37.817 38.000 -0.009 0.000 1.514 85 I HN 0.376 nan 8.210 nan 0.000 0.594 86 R N 1.928 122.408 120.500 -0.034 0.000 2.481 86 R HA 0.006 4.346 4.340 0.000 0.000 0.291 86 R C -0.651 175.610 176.300 -0.065 0.000 0.934 86 R CA 0.606 56.685 56.100 -0.035 0.000 1.116 86 R CB -0.372 29.919 30.300 -0.014 0.000 0.895 86 R HN 0.729 nan 8.270 nan 0.000 0.410 87 S N 4.841 120.488 115.700 -0.089 0.000 2.672 87 S HA 0.410 4.880 4.470 0.000 0.000 0.291 87 S C -0.285 174.240 174.600 -0.126 0.000 1.145 87 S CA -0.770 57.327 58.200 -0.172 0.000 1.013 87 S CB 0.958 63.920 63.200 -0.396 0.000 1.017 87 S HN 0.595 nan 8.310 nan 0.000 0.487 88 M N 3.721 123.263 119.600 -0.097 0.000 2.527 88 M HA 0.695 5.175 4.480 0.000 0.000 0.283 88 M C -1.144 175.133 176.300 -0.038 0.000 1.188 88 M CA -0.677 54.593 55.300 -0.051 0.000 0.941 88 M CB 1.787 34.368 32.600 -0.032 0.000 1.498 88 M HN 0.580 nan 8.290 nan 0.000 0.510 89 V N 3.469 123.388 119.914 0.008 0.000 2.848 89 V HA 0.222 4.342 4.120 0.000 0.000 0.262 89 V C -0.852 175.300 176.094 0.096 0.000 1.061 89 V CA -0.577 61.755 62.300 0.053 0.000 0.930 89 V CB 1.436 33.284 31.823 0.041 0.000 1.058 89 V HN 0.841 nan 8.190 nan 0.000 0.491 90 M N 4.367 124.035 119.600 0.113 0.000 1.878 90 M HA 0.497 4.977 4.480 0.000 0.000 0.236 90 M C 0.765 177.186 176.300 0.201 0.000 1.315 90 M CA 0.076 55.448 55.300 0.119 0.000 0.986 90 M CB 0.844 33.494 32.600 0.084 0.000 1.324 90 M HN 0.897 nan 8.290 nan 0.000 0.474 91 R N -1.093 119.487 120.500 0.133 0.000 2.917 91 R HA 0.522 4.862 4.340 0.000 0.000 0.220 91 R C 0.870 177.157 176.300 -0.022 0.000 1.485 91 R CA -0.586 55.571 56.100 0.095 0.000 1.037 91 R CB -0.568 29.763 30.300 0.052 0.000 1.929 91 R HN 0.555 nan 8.270 nan 0.000 0.526 92 T N 0.502 114.980 114.554 -0.127 0.000 2.458 92 T HA -0.107 4.243 4.350 0.000 0.000 0.220 92 T C 0.185 174.839 174.700 -0.077 0.000 1.428 92 T CA 1.484 63.534 62.100 -0.084 0.000 1.487 92 T CB -0.558 68.260 68.868 -0.082 0.000 0.919 92 T HN 0.733 nan 8.240 nan 0.000 0.379 93 K N -0.301 120.003 120.400 -0.160 0.000 3.547 93 K HA -0.195 4.125 4.320 0.000 0.000 0.309 93 K C 0.096 176.565 176.600 -0.218 0.000 1.324 93 K CA 1.063 57.234 56.287 -0.194 0.000 0.988 93 K CB -2.034 30.412 32.500 -0.090 0.000 1.261 93 K HN 0.835 nan 8.250 nan 0.000 0.444 94 H N -1.984 116.846 119.070 -0.400 0.000 4.650 94 H HA -0.054 4.502 4.556 0.000 0.000 0.249 94 H C 0.306 175.184 175.328 -0.750 0.000 0.618 94 H CA -0.196 55.347 56.048 -0.843 0.000 0.945 94 H CB -0.579 28.953 29.762 -0.384 0.000 1.047 94 H HN 0.435 nan 8.280 nan 0.000 0.313 95 A N 0.955 123.416 122.820 -0.598 0.000 2.614 95 A HA 0.378 4.699 4.320 0.000 0.000 0.231 95 A C 0.383 177.984 177.584 0.028 0.000 1.076 95 A CA 0.801 52.846 52.037 0.014 0.000 0.767 95 A CB 0.142 19.126 19.000 -0.026 0.000 1.012 95 A HN 0.626 nan 8.150 nan 0.000 0.512 96 V N -0.350 119.636 119.914 0.119 0.000 3.112 96 V HA 0.879 4.999 4.120 0.000 0.000 0.310 96 V C 0.081 176.235 176.094 0.100 0.000 1.364 96 V CA -0.110 62.240 62.300 0.083 0.000 1.058 96 V CB 1.751 33.626 31.823 0.087 0.000 1.079 96 V HN 1.476 nan 8.190 nan 0.000 0.463 97 T N -2.575 112.025 114.554 0.076 0.000 2.658 97 T HA 0.440 4.790 4.350 0.000 0.000 0.305 97 T C 0.197 174.928 174.700 0.051 0.000 1.551 97 T CA 0.068 62.210 62.100 0.070 0.000 0.985 97 T CB 1.621 70.519 68.868 0.051 0.000 1.731 97 T HN 1.315 nan 8.240 nan 0.000 0.486 98 E N 1.176 121.397 120.200 0.034 0.000 3.848 98 E HA -0.378 3.972 4.350 0.000 0.000 0.326 98 E C 1.074 177.678 176.600 0.007 0.000 1.382 98 E CA 2.527 58.931 56.400 0.007 0.000 1.859 98 E CB -2.096 27.601 29.700 -0.005 0.000 1.665 98 E HN 2.577 nan 8.360 nan 0.000 0.299 99 A N 0.862 123.691 122.820 0.015 0.000 6.356 99 A HA 0.072 4.392 4.320 0.000 0.000 0.233 99 A C 0.760 178.335 177.584 -0.016 0.000 2.292 99 A CA 2.804 54.862 52.037 0.036 0.000 0.696 99 A CB -1.897 17.165 19.000 0.103 0.000 0.916 99 A HN 2.320 nan 8.150 nan 0.000 0.356 100 S N 0.000 115.719 115.700 0.032 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 100 S CB 0.000 62.943 63.200 -0.429 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517