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 2wkd_1_A DATA FIRST_RESID 0 DATA SEQUENCE GTIITVTAQA NEKNTRTVST AKGDKKIISV PLFEKEXXXX VKVAYGSAFX DATA SEQUENCE PDFIQXGDTV TVSGRVQAKX XXXXXNYNFV FPTVEKVFI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.914 174.900 0.024 0.000 0.946 0 G CA 0.000 45.115 45.100 0.025 0.000 0.502 1 T N 1.123 115.693 114.554 0.025 0.000 2.824 1 T HA 0.623 4.972 4.350 -0.002 0.000 0.282 1 T C -0.468 174.250 174.700 0.031 0.000 0.993 1 T CA -0.387 61.725 62.100 0.021 0.000 0.967 1 T CB 1.167 70.040 68.868 0.008 0.000 0.960 1 T HN 0.399 nan 8.240 nan 0.000 0.441 2 I N 4.060 124.653 120.570 0.040 0.000 2.436 2 I HA 0.476 4.645 4.170 -0.002 0.000 0.289 2 I C -0.252 175.906 176.117 0.069 0.000 1.010 2 I CA -0.858 60.482 61.300 0.067 0.000 1.098 2 I CB 1.688 39.734 38.000 0.077 0.000 1.266 2 I HN 0.595 nan 8.210 nan 0.000 0.434 3 I N 5.180 125.808 120.570 0.096 0.000 2.377 3 I HA 0.354 4.523 4.170 -0.002 0.000 0.293 3 I C -0.143 176.127 176.117 0.256 0.000 0.987 3 I CA -0.304 61.069 61.300 0.121 0.000 1.185 3 I CB 1.992 40.000 38.000 0.015 0.000 1.341 3 I HN 0.473 nan 8.210 nan 0.000 0.455 4 T N 5.682 120.335 114.554 0.166 0.000 2.833 4 T HA 0.491 4.840 4.350 -0.002 0.000 0.297 4 T C -0.328 174.425 174.700 0.088 0.000 1.015 4 T CA -0.465 61.712 62.100 0.128 0.000 0.963 4 T CB 1.525 70.440 68.868 0.078 0.000 0.955 4 T HN 0.199 nan 8.240 nan 0.000 0.449 5 V N 3.237 123.188 119.914 0.061 0.000 2.604 5 V HA 0.594 4.713 4.120 -0.002 0.000 0.305 5 V C 0.148 176.227 176.094 -0.026 0.000 1.043 5 V CA -0.831 61.480 62.300 0.017 0.000 0.888 5 V CB 2.080 33.919 31.823 0.027 0.000 0.995 5 V HN 0.886 nan 8.190 nan 0.000 0.429 6 T N 3.799 118.340 114.554 -0.021 0.000 2.779 6 T HA 0.830 5.179 4.350 -0.002 0.000 0.280 6 T C -0.140 174.539 174.700 -0.035 0.000 0.987 6 T CA -0.221 61.860 62.100 -0.031 0.000 0.966 6 T CB 1.490 70.347 68.868 -0.017 0.000 0.933 6 T HN 1.134 nan 8.240 nan 0.000 0.442 7 A N 2.860 125.651 122.820 -0.048 0.000 2.612 7 A HA 0.681 5.000 4.320 -0.002 0.000 0.293 7 A C -1.147 176.404 177.584 -0.056 0.000 1.075 7 A CA -0.892 51.118 52.037 -0.043 0.000 0.680 7 A CB 1.505 20.482 19.000 -0.038 0.000 1.279 7 A HN 0.677 nan 8.150 nan 0.000 0.411 8 Q N 0.961 120.733 119.800 -0.047 0.000 2.267 8 Q HA 0.581 4.920 4.340 -0.002 0.000 0.255 8 Q C -0.025 175.940 176.000 -0.058 0.000 0.923 8 Q CA -0.307 55.463 55.803 -0.055 0.000 0.925 8 Q CB 1.145 29.857 28.738 -0.043 0.000 1.195 8 Q HN 1.163 nan 8.270 nan 0.000 0.417 9 A N 4.820 127.594 122.820 -0.075 0.000 2.350 9 A HA 0.331 4.650 4.320 -0.002 0.000 0.293 9 A C -0.722 176.824 177.584 -0.063 0.000 1.231 9 A CA -0.336 51.655 52.037 -0.077 0.000 0.883 9 A CB -0.404 18.535 19.000 -0.101 0.000 1.133 9 A HN 0.908 nan 8.150 nan 0.000 0.533 10 N N 0.914 119.583 118.700 -0.052 0.000 3.157 10 N HA 0.380 5.119 4.740 -0.002 0.000 0.291 10 N C 0.081 175.566 175.510 -0.043 0.000 1.515 10 N CA -0.730 52.294 53.050 -0.044 0.000 0.807 10 N CB 0.296 38.761 38.487 -0.036 0.000 1.672 10 N HN 0.142 nan 8.380 nan 0.000 0.592 11 E N -0.235 119.942 120.200 -0.037 0.000 2.204 11 E HA -0.042 4.307 4.350 -0.002 0.000 0.195 11 E C 0.754 177.330 176.600 -0.041 0.000 0.990 11 E CA 1.311 57.689 56.400 -0.037 0.000 0.821 11 E CB -0.102 29.580 29.700 -0.030 0.000 0.750 11 E HN 0.546 nan 8.360 nan 0.000 0.477 12 K N 0.222 120.597 120.400 -0.040 0.000 2.228 12 K HA -0.022 4.297 4.320 -0.002 0.000 0.202 12 K C 0.996 177.561 176.600 -0.058 0.000 1.051 12 K CA 1.258 57.517 56.287 -0.047 0.000 0.960 12 K CB 0.122 32.600 32.500 -0.038 0.000 0.743 12 K HN 0.164 nan 8.250 nan 0.000 0.458 13 N N -1.021 117.648 118.700 -0.051 0.000 2.143 13 N HA 0.007 4.746 4.740 -0.002 0.000 0.222 13 N C -0.657 174.818 175.510 -0.058 0.000 1.264 13 N CA -0.160 52.860 53.050 -0.050 0.000 0.897 13 N CB 0.777 39.253 38.487 -0.018 0.000 1.092 13 N HN -0.253 nan 8.380 nan 0.000 0.516 14 T N 0.578 115.095 114.554 -0.062 0.000 2.861 14 T HA 0.539 4.888 4.350 -0.002 0.000 0.287 14 T C -0.699 173.963 174.700 -0.064 0.000 1.003 14 T CA -0.628 61.430 62.100 -0.070 0.000 0.977 14 T CB 2.278 71.104 68.868 -0.071 0.000 0.996 14 T HN 0.007 nan 8.240 nan 0.000 0.448 15 R N 0.897 121.355 120.500 -0.070 0.000 2.807 15 R HA 0.652 4.991 4.340 -0.002 0.000 0.276 15 R C -0.847 175.425 176.300 -0.046 0.000 0.979 15 R CA -0.834 55.233 56.100 -0.055 0.000 0.928 15 R CB 2.103 32.370 30.300 -0.056 0.000 1.191 15 R HN 0.511 nan 8.270 nan 0.000 0.471 16 T N 2.273 116.811 114.554 -0.027 0.000 2.767 16 T HA 0.393 4.742 4.350 -0.002 0.000 0.284 16 T C -0.244 174.459 174.700 0.004 0.000 0.973 16 T CA -0.623 61.472 62.100 -0.008 0.000 0.996 16 T CB 1.092 69.957 68.868 -0.005 0.000 0.927 16 T HN 0.390 nan 8.240 nan 0.000 0.456 17 V N 0.948 120.879 119.914 0.028 0.000 2.864 17 V HA 0.873 4.992 4.120 -0.002 0.000 0.314 17 V C 0.158 176.288 176.094 0.060 0.000 1.073 17 V CA -1.295 61.029 62.300 0.041 0.000 0.956 17 V CB 1.856 33.711 31.823 0.053 0.000 1.023 17 V HN 0.874 nan 8.190 nan 0.000 0.435 18 S N 1.953 117.681 115.700 0.046 0.000 2.548 18 S HA 0.715 5.184 4.470 -0.002 0.000 0.277 18 S C 0.161 174.795 174.600 0.058 0.000 1.315 18 S CA 0.229 58.455 58.200 0.042 0.000 1.050 18 S CB 0.834 64.050 63.200 0.026 0.000 0.918 18 S HN 1.823 nan 8.310 nan 0.000 0.497 19 T N -1.871 112.710 114.554 0.045 0.000 2.838 19 T HA 0.728 5.077 4.350 -0.002 0.000 0.292 19 T C 1.000 175.697 174.700 -0.004 0.000 1.113 19 T CA -0.486 61.630 62.100 0.027 0.000 1.008 19 T CB 1.000 69.869 68.868 0.002 0.000 1.259 19 T HN 0.877 nan 8.240 nan 0.000 0.520 20 A N 0.263 123.069 122.820 -0.022 0.000 2.125 20 A HA 0.063 4.382 4.320 -0.002 0.000 0.219 20 A C 1.562 179.125 177.584 -0.035 0.000 1.156 20 A CA 0.882 52.904 52.037 -0.027 0.000 0.671 20 A CB -0.539 18.442 19.000 -0.032 0.000 0.794 20 A HN 0.596 nan 8.150 nan 0.000 0.459 21 K N -0.219 120.149 120.400 -0.053 0.000 2.498 21 K HA 0.359 4.678 4.320 -0.002 0.000 0.207 21 K C 0.810 177.393 176.600 -0.027 0.000 1.033 21 K CA 0.544 56.801 56.287 -0.051 0.000 1.138 21 K CB -0.523 31.923 32.500 -0.091 0.000 0.860 21 K HN 0.659 nan 8.250 nan 0.000 0.490 22 G N 1.611 110.404 108.800 -0.011 0.000 2.725 22 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 22 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 22 G C -1.127 173.784 174.900 0.018 0.000 1.357 22 G CA -0.864 44.238 45.100 0.004 0.000 0.866 22 G HN 0.246 nan 8.290 nan 0.000 0.548 23 D N 1.457 121.872 120.400 0.024 0.000 2.531 23 D HA 0.414 5.053 4.640 -0.002 0.000 0.239 23 D C 0.614 176.947 176.300 0.054 0.000 1.144 23 D CA 0.771 54.793 54.000 0.036 0.000 0.869 23 D CB 0.558 41.373 40.800 0.025 0.000 1.160 23 D HN 0.434 nan 8.370 nan 0.000 0.484 24 K N 2.195 122.652 120.400 0.095 0.000 2.422 24 K HA 0.319 4.638 4.320 -0.002 0.000 0.251 24 K C -0.058 176.609 176.600 0.113 0.000 0.933 24 K CA -0.762 55.614 56.287 0.149 0.000 0.798 24 K CB 2.216 34.917 32.500 0.335 0.000 1.238 24 K HN 0.191 nan 8.250 nan 0.000 0.428 25 K N 2.221 122.658 120.400 0.062 0.000 2.298 25 K HA 0.380 4.699 4.320 -0.002 0.000 0.280 25 K C -0.006 176.565 176.600 -0.047 0.000 1.032 25 K CA -0.104 56.178 56.287 -0.008 0.000 0.958 25 K CB 0.566 33.038 32.500 -0.047 0.000 0.978 25 K HN 0.434 nan 8.250 nan 0.000 0.472 26 I N 4.379 124.867 120.570 -0.136 0.000 2.418 26 I HA 0.332 4.501 4.170 -0.002 0.000 0.287 26 I C -0.301 175.710 176.117 -0.177 0.000 1.008 26 I CA -0.748 60.388 61.300 -0.272 0.000 1.104 26 I CB 1.513 39.263 38.000 -0.418 0.000 1.264 26 I HN 0.511 nan 8.210 nan 0.000 0.438 27 I N 4.450 124.922 120.570 -0.162 0.000 2.498 27 I HA 0.374 4.543 4.170 -0.002 0.000 0.301 27 I C -0.091 175.988 176.117 -0.064 0.000 0.984 27 I CA -0.049 61.187 61.300 -0.107 0.000 1.204 27 I CB 1.746 39.679 38.000 -0.111 0.000 1.362 27 I HN 0.515 nan 8.210 nan 0.000 0.471 28 S N 6.839 122.533 115.700 -0.011 0.000 2.596 28 S HA 0.636 5.105 4.470 -0.002 0.000 0.318 28 S C -0.947 173.769 174.600 0.193 0.000 1.097 28 S CA -0.581 57.668 58.200 0.082 0.000 1.080 28 S CB 0.812 64.027 63.200 0.025 0.000 0.991 28 S HN 0.478 nan 8.310 nan 0.000 0.471 29 V N 3.035 123.086 119.914 0.227 0.000 2.769 29 V HA 0.843 4.962 4.120 -0.002 0.000 0.312 29 V C -2.810 173.206 176.094 -0.130 0.000 1.061 29 V CA -2.801 59.579 62.300 0.134 0.000 0.931 29 V CB 1.697 33.547 31.823 0.044 0.000 1.010 29 V HN 0.674 nan 8.190 nan 0.000 0.433 30 P HA 0.311 nan 4.420 nan 0.000 0.276 30 P C 0.493 177.455 177.300 -0.564 0.000 1.235 30 P CA -0.111 62.377 63.100 -1.020 0.000 0.772 30 P CB 1.325 32.539 31.700 -0.811 0.000 0.871 31 L N 2.762 123.568 121.223 -0.693 0.000 2.492 31 L HA 0.124 4.463 4.340 -0.002 0.000 0.223 31 L C 0.610 177.349 176.870 -0.217 0.000 1.132 31 L CA 0.716 55.306 54.840 -0.417 0.000 0.850 31 L CB -0.608 41.192 42.059 -0.431 0.000 0.966 31 L HN 0.423 nan 8.230 nan 0.000 0.454 32 F N -3.067 116.750 119.950 -0.222 0.000 2.858 32 F HA 0.550 5.076 4.527 -0.002 0.000 0.319 32 F C -0.737 174.981 175.800 -0.137 0.000 1.166 32 F CA -1.629 56.281 58.000 -0.151 0.000 0.899 32 F CB 0.769 39.689 39.000 -0.133 0.000 1.332 32 F HN -0.273 nan 8.300 nan 0.000 0.461 33 E N 0.727 121.046 120.200 0.198 0.000 2.259 33 E HA 0.634 4.983 4.350 -0.002 0.000 0.257 33 E C -1.267 175.430 176.600 0.162 0.000 0.998 33 E CA -1.325 55.135 56.400 0.100 0.000 0.866 33 E CB 2.143 31.873 29.700 0.050 0.000 1.220 33 E HN 0.643 nan 8.360 nan 0.000 0.415 34 K N -0.079 120.376 120.400 0.091 0.000 2.439 34 K HA 0.470 4.789 4.320 -0.002 0.000 0.260 34 K C -0.654 175.973 176.600 0.044 0.000 1.032 34 K CA -0.872 55.463 56.287 0.079 0.000 0.882 34 K CB 1.523 34.075 32.500 0.088 0.000 1.420 34 K HN 0.335 nan 8.250 nan 0.000 0.455 41 K N 3.650 124.116 120.400 0.109 0.000 2.205 41 K HA 0.792 5.111 4.320 -0.002 0.000 0.279 41 K C -0.661 176.026 176.600 0.143 0.000 1.027 41 K CA -0.619 55.736 56.287 0.114 0.000 0.932 41 K CB 2.038 34.599 32.500 0.100 0.000 1.032 41 K HN 0.259 nan 8.250 nan 0.000 0.466 42 V N 2.838 122.791 119.914 0.065 0.000 2.530 42 V HA 0.306 4.425 4.120 -0.002 0.000 0.282 42 V C 0.386 176.306 176.094 -0.289 0.000 1.048 42 V CA -0.479 61.688 62.300 -0.221 0.000 0.997 42 V CB 0.822 32.442 31.823 -0.340 0.000 0.987 42 V HN 0.994 nan 8.190 nan 0.000 0.477 43 A N 5.194 127.617 122.820 -0.663 0.000 2.371 43 A HA 0.604 4.923 4.320 -0.002 0.000 0.257 43 A C -0.961 176.265 177.584 -0.597 0.000 1.089 43 A CA -0.007 51.767 52.037 -0.438 0.000 0.794 43 A CB 0.086 18.735 19.000 -0.585 0.000 1.029 43 A HN 0.709 nan 8.150 nan 0.000 0.488 44 Y N 0.058 120.228 120.300 -0.217 0.000 2.409 44 Y HA 0.548 5.097 4.550 -0.002 0.000 0.343 44 Y C 0.847 176.751 175.900 0.006 0.000 0.973 44 Y CA -0.071 57.958 58.100 -0.119 0.000 1.064 44 Y CB 2.372 40.799 38.460 -0.055 0.000 1.207 44 Y HN 0.848 nan 8.280 nan 0.000 0.452 45 G N 1.003 109.883 108.800 0.134 0.000 2.420 45 G HA2 0.578 4.537 3.960 -0.002 0.000 0.331 45 G HA3 0.578 4.537 3.960 -0.002 0.000 0.331 45 G C -1.145 173.939 174.900 0.307 0.000 1.168 45 G CA -0.728 44.505 45.100 0.221 0.000 0.936 45 G HN 0.511 nan 8.290 nan 0.000 0.479 46 S N -0.737 115.122 115.700 0.265 0.000 2.537 46 S HA 0.845 5.314 4.470 -0.002 0.000 0.301 46 S C -0.111 174.590 174.600 0.169 0.000 1.092 46 S CA -0.411 57.870 58.200 0.134 0.000 1.048 46 S CB 1.855 65.050 63.200 -0.007 0.000 1.053 46 S HN 1.292 nan 8.310 nan 0.000 0.501 47 A N 1.722 124.520 122.820 -0.037 0.000 2.520 47 A HA 0.793 5.112 4.320 -0.002 0.000 0.298 47 A C -1.024 176.454 177.584 -0.176 0.000 1.051 47 A CA -0.717 51.279 52.037 -0.068 0.000 0.690 47 A CB 0.601 19.460 19.000 -0.234 0.000 1.281 47 A HN 0.573 nan 8.150 nan 0.000 0.402 51 D N -0.097 120.334 120.400 0.051 0.000 2.178 51 D HA -0.083 4.556 4.640 -0.002 0.000 0.201 51 D C 1.514 177.837 176.300 0.038 0.000 0.980 51 D CA 1.262 55.289 54.000 0.044 0.000 0.842 51 D CB -0.224 40.626 40.800 0.084 0.000 0.948 51 D HN 0.529 nan 8.370 nan 0.000 0.472 52 F N 0.195 120.156 119.950 0.019 0.000 2.407 52 F HA 0.073 4.599 4.527 -0.001 0.000 0.299 52 F C 0.788 176.592 175.800 0.007 0.000 1.097 52 F CA -0.216 57.795 58.000 0.018 0.000 1.422 52 F CB -0.305 38.712 39.000 0.028 0.000 1.067 52 F HN -0.280 nan 8.300 nan 0.000 0.539 53 I N 3.008 123.071 120.570 -0.845 0.000 2.710 53 I HA 0.029 4.198 4.170 -0.002 0.000 0.286 53 I C 0.257 176.225 176.117 -0.248 0.000 1.181 53 I CA 0.277 61.206 61.300 -0.618 0.000 1.430 53 I CB 0.216 37.865 38.000 -0.584 0.000 1.367 53 I HN 0.449 nan 8.210 nan 0.000 0.577 57 D N 1.910 122.257 120.400 -0.088 0.000 2.399 57 D HA 0.449 5.088 4.640 -0.002 0.000 0.241 57 D C 0.236 176.463 176.300 -0.122 0.000 1.133 57 D CA 0.798 54.725 54.000 -0.122 0.000 0.890 57 D CB 1.208 41.915 40.800 -0.156 0.000 1.201 57 D HN -0.007 nan 8.370 nan 0.000 0.432 58 T N 0.859 115.329 114.554 -0.140 0.000 2.799 58 T HA 0.513 4.862 4.350 -0.002 0.000 0.286 58 T C 0.071 174.688 174.700 -0.139 0.000 0.973 58 T CA -0.713 61.316 62.100 -0.118 0.000 1.035 58 T CB 0.929 69.739 68.868 -0.096 0.000 0.932 58 T HN 0.229 nan 8.240 nan 0.000 0.469 59 V N 0.630 120.476 119.914 -0.113 0.000 2.962 59 V HA 0.810 4.929 4.120 -0.002 0.000 0.313 59 V C -0.329 175.716 176.094 -0.081 0.000 1.099 59 V CA -0.884 61.352 62.300 -0.107 0.000 0.971 59 V CB 2.137 33.881 31.823 -0.132 0.000 1.028 59 V HN 0.744 nan 8.190 nan 0.000 0.430 60 T N 2.707 117.225 114.554 -0.061 0.000 2.756 60 T HA 0.603 4.952 4.350 -0.002 0.000 0.290 60 T C -0.384 174.267 174.700 -0.081 0.000 0.985 60 T CA -0.240 61.829 62.100 -0.050 0.000 0.955 60 T CB 1.141 70.003 68.868 -0.011 0.000 0.930 60 T HN 0.710 nan 8.240 nan 0.000 0.451 61 V N 3.454 123.282 119.914 -0.143 0.000 2.370 61 V HA 0.636 4.755 4.120 -0.002 0.000 0.279 61 V C 0.173 176.157 176.094 -0.182 0.000 1.029 61 V CA -0.534 61.602 62.300 -0.273 0.000 0.870 61 V CB 1.489 32.977 31.823 -0.559 0.000 0.984 61 V HN 0.851 nan 8.190 nan 0.000 0.451 62 S N 3.252 118.916 115.700 -0.061 0.000 2.594 62 S HA 0.917 5.386 4.470 -0.002 0.000 0.296 62 S C -0.168 174.571 174.600 0.232 0.000 1.124 62 S CA 0.315 58.590 58.200 0.124 0.000 1.011 62 S CB 1.333 64.586 63.200 0.089 0.000 1.016 62 S HN 1.372 nan 8.310 nan 0.000 0.485 63 G N 3.348 112.382 108.800 0.391 0.000 2.315 63 G HA2 0.312 4.271 3.960 -0.002 0.000 0.294 63 G HA3 0.312 4.271 3.960 -0.002 0.000 0.294 63 G C -1.750 173.294 174.900 0.240 0.000 1.300 63 G CA -1.066 44.231 45.100 0.328 0.000 0.843 63 G HN 0.762 nan 8.290 nan 0.000 0.527 64 R N -1.168 119.427 120.500 0.158 0.000 2.679 64 R HA 0.423 4.762 4.340 -0.002 0.000 0.268 64 R C 0.297 176.552 176.300 -0.076 0.000 1.044 64 R CA 0.088 56.219 56.100 0.051 0.000 1.105 64 R CB 1.149 31.499 30.300 0.084 0.000 0.989 64 R HN 0.906 nan 8.270 nan 0.000 0.447 65 V N 0.810 120.621 119.914 -0.171 0.000 2.680 65 V HA 0.334 4.453 4.120 -0.002 0.000 0.309 65 V C -0.886 175.167 176.094 -0.069 0.000 1.052 65 V CA -0.714 61.437 62.300 -0.248 0.000 0.908 65 V CB 2.041 33.527 31.823 -0.562 0.000 1.001 65 V HN 0.667 nan 8.190 nan 0.000 0.431 66 Q N 3.251 123.032 119.800 -0.032 0.000 2.316 66 Q HA 0.752 5.091 4.340 -0.002 0.000 0.264 66 Q C -0.480 175.518 176.000 -0.003 0.000 0.987 66 Q CA -0.578 55.224 55.803 -0.002 0.000 0.852 66 Q CB 2.069 30.797 28.738 -0.015 0.000 1.287 66 Q HN 1.128 nan 8.270 nan 0.000 0.448 67 A N 3.323 126.128 122.820 -0.026 0.000 2.305 67 A HA 0.645 4.964 4.320 -0.002 0.000 0.322 67 A C -0.737 176.723 177.584 -0.206 0.000 1.187 67 A CA -0.422 51.490 52.037 -0.209 0.000 0.825 67 A CB 0.874 19.801 19.000 -0.122 0.000 1.164 67 A HN 0.700 nan 8.150 nan 0.000 0.498 76 Y N 0.866 121.164 120.300 -0.003 0.000 2.326 76 Y HA 0.437 4.986 4.550 -0.002 0.000 0.329 76 Y C -0.101 175.781 175.900 -0.030 0.000 0.973 76 Y CA -0.768 57.312 58.100 -0.034 0.000 1.162 76 Y CB 1.424 39.852 38.460 -0.053 0.000 1.147 76 Y HN 0.254 nan 8.280 nan 0.000 0.456 77 N N 2.825 121.567 118.700 0.070 0.000 2.284 77 N HA 0.354 5.093 4.740 -0.002 0.000 0.300 77 N C -1.188 174.348 175.510 0.044 0.000 1.047 77 N CA -0.710 52.392 53.050 0.086 0.000 0.821 77 N CB 1.746 40.276 38.487 0.071 0.000 1.337 77 N HN 0.379 nan 8.380 nan 0.000 0.482 78 F N 0.638 120.619 119.950 0.052 0.000 2.518 78 F HA 0.124 4.650 4.527 -0.002 0.000 0.359 78 F C 0.830 176.652 175.800 0.036 0.000 1.118 78 F CA -0.123 57.909 58.000 0.054 0.000 1.287 78 F CB 0.623 39.656 39.000 0.054 0.000 1.132 78 F HN 0.024 nan 8.300 nan 0.000 0.587 79 V N 4.355 124.376 119.914 0.178 0.000 2.448 79 V HA 0.257 4.376 4.120 -0.002 0.000 0.295 79 V C -0.329 175.864 176.094 0.165 0.000 1.025 79 V CA -1.314 61.015 62.300 0.048 0.000 0.859 79 V CB 0.920 32.752 31.823 0.013 0.000 0.988 79 V HN 0.718 nan 8.190 nan 0.000 0.431 80 F N 4.053 124.081 119.950 0.131 0.000 2.907 80 F HA -0.160 4.366 4.527 -0.001 0.000 0.244 80 F C -1.260 174.614 175.800 0.124 0.000 1.007 80 F CA -0.368 57.697 58.000 0.108 0.000 0.872 80 F CB -1.388 37.659 39.000 0.079 0.000 0.767 80 F HN 0.410 nan 8.300 nan 0.000 0.837 81 P HA 0.091 nan 4.420 nan 0.000 0.272 81 P C 0.088 177.474 177.300 0.143 0.000 1.223 81 P CA 0.030 63.253 63.100 0.206 0.000 0.784 81 P CB 0.900 32.657 31.700 0.095 0.000 0.923 82 T N 1.490 116.108 114.554 0.107 0.000 2.806 82 T HA 0.338 4.687 4.350 -0.002 0.000 0.290 82 T C -0.023 174.695 174.700 0.030 0.000 0.966 82 T CA -0.277 61.870 62.100 0.078 0.000 1.060 82 T CB 0.507 69.421 68.868 0.076 0.000 0.927 82 T HN 0.110 nan 8.240 nan 0.000 0.485 83 V N 4.177 124.116 119.914 0.042 0.000 2.444 83 V HA 0.441 4.560 4.120 -0.002 0.000 0.294 83 V C -0.129 176.014 176.094 0.082 0.000 1.022 83 V CA -0.814 61.491 62.300 0.010 0.000 0.850 83 V CB 1.712 33.515 31.823 -0.033 0.000 0.992 83 V HN 0.851 nan 8.190 nan 0.000 0.426 84 E N 2.796 123.033 120.200 0.063 0.000 2.222 84 E HA 0.412 4.761 4.350 -0.002 0.000 0.267 84 E C -0.815 175.834 176.600 0.082 0.000 0.884 84 E CA -0.922 55.551 56.400 0.121 0.000 0.764 84 E CB 2.743 32.499 29.700 0.092 0.000 1.169 84 E HN 0.546 nan 8.360 nan 0.000 0.413 85 K N 2.081 122.578 120.400 0.162 0.000 2.368 85 K HA 0.213 4.532 4.320 -0.002 0.000 0.282 85 K C -0.847 175.653 176.600 -0.167 0.000 1.035 85 K CA -0.271 55.996 56.287 -0.033 0.000 0.973 85 K CB 0.659 33.190 32.500 0.051 0.000 0.957 85 K HN 0.205 nan 8.250 nan 0.000 0.474 86 V N 5.694 125.447 119.914 -0.267 0.000 2.472 86 V HA 0.378 4.497 4.120 -0.002 0.000 0.290 86 V C -0.585 175.294 176.094 -0.359 0.000 1.037 86 V CA -0.666 61.532 62.300 -0.171 0.000 0.908 86 V CB 0.854 32.634 31.823 -0.071 0.000 0.985 86 V HN 0.577 nan 8.190 nan 0.000 0.454 87 F N 4.404 124.372 119.950 0.030 0.000 2.443 87 F HA 0.707 5.234 4.527 -0.001 0.000 0.335 87 F C 0.108 175.918 175.800 0.017 0.000 1.104 87 F CA -0.432 57.583 58.000 0.025 0.000 1.013 87 F CB 1.534 40.549 39.000 0.024 0.000 1.136 87 F HN 0.240 nan 8.300 nan 0.000 0.470 88 I N 0.000 120.673 120.570 0.172 0.000 2.984 88 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 88 I CA 0.000 61.362 61.300 0.104 0.000 1.566 88 I CB 0.000 38.031 38.000 0.052 0.000 1.214 88 I HN 0.000 nan 8.210 nan 0.000 0.494