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 2bt9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSVQTAATSW GTVPSIRVYT ANNGKITERC WDGKGWYTGA FNEPGDNVSV DATA SEQUENCE TSWLVGSAIH IRVYASTGTT TTEWCWDGNG WTKGAYTS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 S N 1.154 116.851 115.700 -0.005 0.000 2.564 2 S HA 0.698 5.165 4.470 -0.005 0.000 0.274 2 S C -0.010 174.586 174.600 -0.007 0.000 1.124 2 S CA -0.384 57.810 58.200 -0.009 0.000 0.869 2 S CB 1.451 64.644 63.200 -0.012 0.000 1.105 2 S HN 1.604 nan 8.310 nan 0.000 0.472 3 V N 0.351 120.258 119.914 -0.011 0.000 3.287 3 V HA 0.425 4.542 4.120 -0.005 0.000 0.306 3 V C -0.013 176.077 176.094 -0.006 0.000 1.103 3 V CA -0.035 62.260 62.300 -0.009 0.000 1.159 3 V CB 0.488 32.300 31.823 -0.018 0.000 1.036 3 V HN 0.876 nan 8.190 nan 0.000 0.487 4 Q N 1.854 121.656 119.800 0.003 0.000 2.337 4 Q HA 0.546 4.883 4.340 -0.005 0.000 0.270 4 Q C -0.658 175.351 176.000 0.015 0.000 1.043 4 Q CA -0.160 55.648 55.803 0.009 0.000 0.794 4 Q CB 2.155 30.904 28.738 0.018 0.000 1.281 4 Q HN 1.212 nan 8.270 nan 0.000 0.446 5 T N -0.027 114.535 114.554 0.013 0.000 2.930 5 T HA 0.967 5.314 4.350 -0.005 0.000 0.290 5 T C -0.842 173.886 174.700 0.047 0.000 1.052 5 T CA -0.573 61.540 62.100 0.021 0.000 1.017 5 T CB 1.880 70.739 68.868 -0.014 0.000 1.137 5 T HN 0.624 nan 8.240 nan 0.000 0.511 6 A N 0.383 123.256 122.820 0.087 0.000 2.515 6 A HA 0.966 5.283 4.320 -0.005 0.000 0.298 6 A C -0.681 177.008 177.584 0.175 0.000 1.059 6 A CA -0.696 51.413 52.037 0.120 0.000 0.698 6 A CB 1.431 20.501 19.000 0.117 0.000 1.289 6 A HN 1.743 nan 8.150 nan 0.000 0.404 7 A N 0.360 123.275 122.820 0.158 0.000 2.515 7 A HA 0.941 5.258 4.320 -0.005 0.000 0.298 7 A C -0.440 177.261 177.584 0.197 0.000 1.059 7 A CA -0.152 51.982 52.037 0.163 0.000 0.698 7 A CB 1.791 20.844 19.000 0.088 0.000 1.289 7 A HN 1.582 nan 8.150 nan 0.000 0.404 8 T N -0.105 114.592 114.554 0.238 0.000 2.864 8 T HA 0.813 5.160 4.350 -0.005 0.000 0.299 8 T C -0.807 174.043 174.700 0.249 0.000 1.166 8 T CA 0.325 62.585 62.100 0.266 0.000 1.007 8 T CB 1.397 70.470 68.868 0.341 0.000 1.219 8 T HN 2.021 nan 8.240 nan 0.000 0.506 9 S N 1.006 116.869 115.700 0.272 0.000 2.570 9 S HA 0.890 5.357 4.470 -0.005 0.000 0.270 9 S C -1.848 172.954 174.600 0.337 0.000 1.149 9 S CA -1.001 57.281 58.200 0.137 0.000 0.837 9 S CB 1.422 64.633 63.200 0.018 0.000 1.124 9 S HN 1.115 nan 8.310 nan 0.000 0.465 10 W N -0.581 120.749 121.300 0.050 0.000 3.146 10 W HA 0.782 5.439 4.660 -0.005 0.000 0.319 10 W C 0.192 176.736 176.519 0.042 0.000 1.258 10 W CA -0.217 57.157 57.345 0.050 0.000 1.189 10 W CB 0.177 29.661 29.460 0.040 0.000 1.412 10 W HN 1.804 nan 8.180 nan 0.000 0.567 11 G N 0.858 109.821 108.800 0.272 0.000 2.645 11 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.246 11 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.246 11 G C 0.540 175.475 174.900 0.059 0.000 1.322 11 G CA 1.294 46.490 45.100 0.160 0.000 0.898 11 G HN 1.775 nan 8.290 nan 0.000 0.573 12 T N -2.511 112.068 114.554 0.042 0.000 3.054 12 T HA 0.431 4.778 4.350 -0.005 0.000 0.255 12 T C 2.130 176.834 174.700 0.006 0.000 1.035 12 T CA 1.312 63.426 62.100 0.024 0.000 0.941 12 T CB 0.629 69.516 68.868 0.032 0.000 1.026 12 T HN 0.860 nan 8.240 nan 0.000 0.533 13 V N 2.692 122.595 119.914 -0.018 0.000 2.295 13 V HA 0.053 4.170 4.120 -0.005 0.000 0.246 13 V C -0.431 175.680 176.094 0.027 0.000 1.049 13 V CA 1.197 63.487 62.300 -0.016 0.000 1.024 13 V CB -1.387 30.394 31.823 -0.069 0.000 0.648 13 V HN 0.581 nan 8.190 nan 0.000 0.447 14 P HA 0.284 nan 4.420 nan 0.000 0.287 14 P C -0.731 176.443 177.300 -0.210 0.000 1.296 14 P CA -0.207 62.821 63.100 -0.120 0.000 0.811 14 P CB 1.321 32.949 31.700 -0.120 0.000 1.211 15 S N -0.496 114.845 115.700 -0.600 0.000 2.554 15 S HA 0.526 4.993 4.470 -0.005 0.000 0.278 15 S C 0.280 174.375 174.600 -0.843 0.000 1.242 15 S CA -0.420 57.260 58.200 -0.865 0.000 1.051 15 S CB -0.090 62.203 63.200 -1.512 0.000 0.986 15 S HN 0.241 nan 8.310 nan 0.000 0.502 16 I N 2.734 122.997 120.570 -0.511 0.000 2.647 16 I HA 0.541 4.708 4.170 -0.005 0.000 0.295 16 I C -0.429 175.592 176.117 -0.159 0.000 1.078 16 I CA -0.911 60.232 61.300 -0.262 0.000 1.048 16 I CB 1.669 39.618 38.000 -0.086 0.000 1.239 16 I HN 0.261 nan 8.210 nan 0.000 0.421 17 R N 4.550 125.053 120.500 0.006 0.000 2.561 17 R HA 0.674 5.011 4.340 -0.005 0.000 0.297 17 R C -1.396 174.843 176.300 -0.103 0.000 0.969 17 R CA -0.885 55.190 56.100 -0.041 0.000 0.879 17 R CB 2.381 32.724 30.300 0.071 0.000 1.178 17 R HN 0.338 nan 8.270 nan 0.000 0.445 18 V N 4.402 124.157 119.914 -0.265 0.000 2.444 18 V HA 0.428 4.545 4.120 -0.005 0.000 0.294 18 V C -0.983 174.804 176.094 -0.511 0.000 1.022 18 V CA -0.873 61.278 62.300 -0.249 0.000 0.850 18 V CB 1.342 33.073 31.823 -0.154 0.000 0.992 18 V HN 0.545 nan 8.190 nan 0.000 0.426 19 Y N 1.848 122.104 120.300 -0.074 0.000 2.360 19 Y HA 0.650 5.198 4.550 -0.004 0.000 0.337 19 Y C 0.707 176.560 175.900 -0.078 0.000 1.039 19 Y CA -0.561 57.466 58.100 -0.121 0.000 1.109 19 Y CB 2.094 40.417 38.460 -0.228 0.000 1.201 19 Y HN 0.523 nan 8.280 nan 0.000 0.458 20 T N 2.679 117.258 114.554 0.041 0.000 2.840 20 T HA 0.667 5.014 4.350 -0.005 0.000 0.287 20 T C -0.572 174.155 174.700 0.044 0.000 0.991 20 T CA -0.778 61.334 62.100 0.019 0.000 0.964 20 T CB 1.018 69.869 68.868 -0.028 0.000 0.954 20 T HN 0.727 nan 8.240 nan 0.000 0.438 21 A N 3.638 126.484 122.820 0.042 0.000 2.289 21 A HA 0.731 5.048 4.320 -0.005 0.000 0.298 21 A C 0.044 177.642 177.584 0.023 0.000 1.208 21 A CA -0.530 51.533 52.037 0.043 0.000 0.845 21 A CB 0.150 19.180 19.000 0.049 0.000 1.125 21 A HN 0.637 nan 8.150 nan 0.000 0.517 22 N N 1.894 120.605 118.700 0.020 0.000 2.571 22 N HA 0.131 4.868 4.740 -0.005 0.000 0.286 22 N C -0.689 174.827 175.510 0.010 0.000 1.138 22 N CA -0.337 52.718 53.050 0.008 0.000 0.859 22 N CB 0.275 38.761 38.487 -0.001 0.000 1.414 22 N HN 0.724 nan 8.380 nan 0.000 0.529 23 N N 2.704 121.410 118.700 0.010 0.000 2.716 23 N HA -0.233 4.504 4.740 -0.005 0.000 0.250 23 N C 0.563 176.081 175.510 0.014 0.000 1.033 23 N CA 1.035 54.091 53.050 0.011 0.000 0.727 23 N CB -0.837 37.653 38.487 0.005 0.000 0.950 23 N HN 0.956 nan 8.380 nan 0.000 0.541 24 G N -0.951 107.862 108.800 0.021 0.000 2.176 24 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.253 24 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.253 24 G C -0.139 174.776 174.900 0.025 0.000 0.979 24 G CA 0.606 45.722 45.100 0.027 0.000 0.641 24 G HN 0.429 nan 8.290 nan 0.000 0.530 25 K N 0.087 120.498 120.400 0.019 0.000 2.323 25 K HA 0.672 4.989 4.320 -0.005 0.000 0.259 25 K C -0.303 176.317 176.600 0.032 0.000 0.947 25 K CA -0.781 55.512 56.287 0.010 0.000 0.819 25 K CB 1.980 34.477 32.500 -0.005 0.000 1.109 25 K HN 0.203 nan 8.250 nan 0.000 0.429 26 I N 2.567 123.171 120.570 0.056 0.000 2.354 26 I HA 0.235 4.402 4.170 -0.005 0.000 0.292 26 I C 0.430 176.641 176.117 0.157 0.000 0.989 26 I CA -0.385 60.995 61.300 0.134 0.000 1.188 26 I CB 1.739 39.880 38.000 0.236 0.000 1.342 26 I HN 0.696 nan 8.210 nan 0.000 0.457 27 T N 1.419 116.054 114.554 0.134 0.000 2.888 27 T HA 0.598 4.945 4.350 -0.005 0.000 0.288 27 T C -0.828 173.912 174.700 0.067 0.000 1.063 27 T CA -0.874 61.292 62.100 0.110 0.000 1.010 27 T CB 2.461 71.344 68.868 0.025 0.000 1.214 27 T HN 0.623 nan 8.240 nan 0.000 0.533 28 E N 0.042 120.237 120.200 -0.009 0.000 2.292 28 E HA 0.458 4.805 4.350 -0.005 0.000 0.272 28 E C -1.136 175.362 176.600 -0.169 0.000 0.881 28 E CA -0.943 55.327 56.400 -0.218 0.000 0.754 28 E CB 1.328 30.923 29.700 -0.174 0.000 1.201 28 E HN 0.450 nan 8.360 nan 0.000 0.425 29 R N 2.207 122.580 120.500 -0.213 0.000 2.637 29 R HA 0.575 4.912 4.340 -0.005 0.000 0.291 29 R C -1.077 175.226 176.300 0.006 0.000 0.963 29 R CA -0.599 55.458 56.100 -0.071 0.000 0.901 29 R CB 1.620 31.889 30.300 -0.052 0.000 1.160 29 R HN 0.571 nan 8.270 nan 0.000 0.457 30 C N 2.000 121.235 119.300 -0.109 0.000 2.547 30 C HA 0.550 5.007 4.460 -0.005 0.000 0.313 30 C C -0.729 173.913 174.990 -0.578 0.000 1.191 30 C CA -1.082 57.664 59.018 -0.453 0.000 1.474 30 C CB 1.749 28.815 27.740 -1.123 0.000 2.081 30 C HN 0.798 nan 8.230 nan 0.000 0.476 31 W N 3.129 123.861 121.300 -0.946 0.000 2.683 31 W HA 0.398 5.054 4.660 -0.005 0.000 0.329 31 W C -1.151 175.004 176.519 -0.605 0.000 1.037 31 W CA -0.179 56.509 57.345 -1.094 0.000 1.232 31 W CB 1.625 30.037 29.460 -1.748 0.000 1.390 31 W HN 0.730 nan 8.180 nan 0.000 0.465 32 D N 3.014 122.937 120.400 -0.796 0.000 2.599 32 D HA 0.249 4.886 4.640 -0.005 0.000 0.249 32 D C 1.390 177.230 176.300 -0.766 0.000 1.313 32 D CA 0.556 54.209 54.000 -0.578 0.000 0.815 32 D CB 0.982 41.629 40.800 -0.256 0.000 1.077 32 D HN 0.797 nan 8.370 nan 0.000 0.492 33 G N 2.169 110.035 108.800 -1.556 0.000 2.231 33 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.206 33 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.206 33 G C 0.825 175.111 174.900 -1.023 0.000 0.996 33 G CA 0.290 44.795 45.100 -0.993 0.000 0.645 33 G HN 0.386 nan 8.290 nan 0.000 0.498 34 K N -0.289 119.391 120.400 -1.201 0.000 2.562 34 K HA 0.581 4.898 4.320 -0.005 0.000 0.201 34 K C 0.554 176.817 176.600 -0.562 0.000 1.131 34 K CA 0.373 56.263 56.287 -0.661 0.000 1.059 34 K CB 1.441 33.727 32.500 -0.357 0.000 0.913 34 K HN 1.713 nan 8.250 nan 0.000 0.563 35 G N 0.953 109.238 108.800 -0.859 0.000 2.321 35 G HA2 0.070 4.027 3.960 -0.005 0.000 0.339 35 G HA3 0.070 4.027 3.960 -0.005 0.000 0.339 35 G C -2.085 172.741 174.900 -0.123 0.000 1.518 35 G CA -1.265 43.714 45.100 -0.201 0.000 0.994 35 G HN 0.161 nan 8.290 nan 0.000 0.668 36 W N 0.536 121.992 121.300 0.260 0.000 2.316 36 W HA 0.689 5.346 4.660 -0.006 0.000 0.321 36 W C 0.387 176.997 176.519 0.150 0.000 1.203 36 W CA 0.017 57.476 57.345 0.191 0.000 1.214 36 W CB 1.089 30.638 29.460 0.148 0.000 1.169 36 W HN 0.709 nan 8.180 nan 0.000 0.561 37 Y N -1.094 119.343 120.300 0.228 0.000 2.615 37 Y HA 0.703 5.251 4.550 -0.005 0.000 0.341 37 Y C -0.434 175.539 175.900 0.121 0.000 1.089 37 Y CA -1.829 56.343 58.100 0.120 0.000 1.049 37 Y CB 0.599 39.076 38.460 0.027 0.000 1.296 37 Y HN 0.105 nan 8.280 nan 0.000 0.470 38 T N 2.417 117.093 114.554 0.204 0.000 2.780 38 T HA 0.514 4.861 4.350 -0.005 0.000 0.294 38 T C 0.513 175.307 174.700 0.156 0.000 0.949 38 T CA 0.062 62.221 62.100 0.098 0.000 1.074 38 T CB 0.668 69.590 68.868 0.090 0.000 0.910 38 T HN 1.010 nan 8.240 nan 0.000 0.501 39 G N 0.992 109.821 108.800 0.048 0.000 2.557 39 G HA2 0.504 4.461 3.960 -0.005 0.000 0.292 39 G HA3 0.504 4.461 3.960 -0.005 0.000 0.292 39 G C 1.066 176.072 174.900 0.178 0.000 1.237 39 G CA -0.343 44.837 45.100 0.133 0.000 0.978 39 G HN 0.785 nan 8.290 nan 0.000 0.498 40 A N -0.454 122.527 122.820 0.269 0.000 2.066 40 A HA 0.175 4.492 4.320 -0.005 0.000 0.218 40 A C 0.984 178.670 177.584 0.170 0.000 1.157 40 A CA 0.198 52.399 52.037 0.273 0.000 0.670 40 A CB -0.433 18.821 19.000 0.424 0.000 0.804 40 A HN 0.531 nan 8.150 nan 0.000 0.453 41 F N 2.029 121.955 119.950 -0.039 0.000 2.543 41 F HA 0.252 4.776 4.527 -0.005 0.000 0.375 41 F C -0.202 175.409 175.800 -0.316 0.000 1.075 41 F CA 0.157 57.871 58.000 -0.477 0.000 1.225 41 F CB 0.325 38.926 39.000 -0.664 0.000 1.099 41 F HN 0.146 nan 8.300 nan 0.000 0.561 42 N N 6.179 124.328 118.700 -0.919 0.000 2.594 42 N HA 0.175 4.912 4.740 -0.005 0.000 0.280 42 N C -1.555 173.440 175.510 -0.859 0.000 1.156 42 N CA -0.569 52.120 53.050 -0.602 0.000 0.831 42 N CB 1.658 39.959 38.487 -0.311 0.000 1.379 42 N HN 0.557 nan 8.380 nan 0.000 0.536 43 E N 1.213 120.951 120.200 -0.770 0.000 2.408 43 E HA 0.503 4.850 4.350 -0.005 0.000 0.275 43 E C -2.689 173.795 176.600 -0.193 0.000 0.935 43 E CA -1.590 54.432 56.400 -0.630 0.000 0.775 43 E CB 2.658 31.723 29.700 -1.058 0.000 1.277 43 E HN 0.210 nan 8.360 nan 0.000 0.455 44 P HA 0.480 nan 4.420 nan 0.000 0.277 44 P C -0.338 177.020 177.300 0.097 0.000 1.240 44 P CA -0.123 62.992 63.100 0.026 0.000 0.798 44 P CB 0.939 32.666 31.700 0.045 0.000 0.979 45 G N 0.958 109.809 108.800 0.084 0.000 2.376 45 G HA2 0.123 4.080 3.960 -0.005 0.000 0.302 45 G HA3 0.123 4.080 3.960 -0.005 0.000 0.302 45 G C -0.620 174.324 174.900 0.074 0.000 1.586 45 G CA -0.469 44.691 45.100 0.100 0.000 0.907 45 G HN 0.315 nan 8.290 nan 0.000 0.655 46 D N -0.331 120.110 120.400 0.068 0.000 2.367 46 D HA 0.080 4.717 4.640 -0.005 0.000 0.207 46 D C 0.583 176.914 176.300 0.052 0.000 1.034 46 D CA 0.532 54.563 54.000 0.052 0.000 0.861 46 D CB 0.698 41.525 40.800 0.045 0.000 0.943 46 D HN 0.369 nan 8.370 nan 0.000 0.515 47 N N 0.317 119.055 118.700 0.064 0.000 2.264 47 N HA 0.299 5.036 4.740 -0.005 0.000 0.288 47 N C -1.953 173.599 175.510 0.070 0.000 1.094 47 N CA -0.365 52.721 53.050 0.059 0.000 0.817 47 N CB 3.051 41.571 38.487 0.055 0.000 1.604 47 N HN -0.217 nan 8.380 nan 0.000 0.473 48 V N 1.851 121.800 119.914 0.057 0.000 2.841 48 V HA 0.722 4.839 4.120 -0.005 0.000 0.310 48 V C -0.811 175.309 176.094 0.042 0.000 1.090 48 V CA -0.239 62.087 62.300 0.043 0.000 0.930 48 V CB 1.916 33.751 31.823 0.020 0.000 1.014 48 V HN 0.894 nan 8.190 nan 0.000 0.425 49 S N 4.800 120.531 115.700 0.051 0.000 2.627 49 S HA 0.926 5.393 4.470 -0.005 0.000 0.283 49 S C -1.170 173.469 174.600 0.066 0.000 1.127 49 S CA -0.594 57.649 58.200 0.073 0.000 0.863 49 S CB 1.878 65.129 63.200 0.085 0.000 1.121 49 S HN 1.554 nan 8.310 nan 0.000 0.479 50 V N 0.184 120.155 119.914 0.095 0.000 3.087 50 V HA 0.858 4.975 4.120 -0.005 0.000 0.306 50 V C -0.989 175.216 176.094 0.185 0.000 1.187 50 V CA 0.195 62.539 62.300 0.075 0.000 0.999 50 V CB 2.088 33.882 31.823 -0.047 0.000 1.049 50 V HN 1.330 nan 8.190 nan 0.000 0.431 51 T N 2.711 117.409 114.554 0.240 0.000 2.843 51 T HA 0.845 5.192 4.350 -0.005 0.000 0.302 51 T C -1.035 173.847 174.700 0.303 0.000 1.232 51 T CA 0.299 62.568 62.100 0.282 0.000 1.009 51 T CB 1.720 70.774 68.868 0.309 0.000 1.254 51 T HN 1.691 nan 8.240 nan 0.000 0.504 52 S N 1.109 117.002 115.700 0.322 0.000 2.596 52 S HA 0.882 5.349 4.470 -0.005 0.000 0.270 52 S C -1.889 172.922 174.600 0.351 0.000 1.155 52 S CA -1.009 57.298 58.200 0.179 0.000 0.827 52 S CB 1.380 64.591 63.200 0.020 0.000 1.130 52 S HN 1.121 nan 8.310 nan 0.000 0.467 53 W N 0.106 121.437 121.300 0.052 0.000 3.213 53 W HA 0.764 5.422 4.660 -0.002 0.000 0.318 53 W C -2.442 174.098 176.519 0.034 0.000 1.248 53 W CA -1.270 56.106 57.345 0.053 0.000 1.187 53 W CB 0.580 30.068 29.460 0.046 0.000 1.403 53 W HN 0.660 nan 8.180 nan 0.000 0.556 54 L N 2.838 124.155 121.223 0.157 0.000 2.334 54 L HA 0.635 4.972 4.340 -0.005 0.000 0.277 54 L C -0.325 176.674 176.870 0.215 0.000 1.075 54 L CA -1.360 53.529 54.840 0.082 0.000 0.804 54 L CB 1.511 43.628 42.059 0.096 0.000 1.174 54 L HN 0.404 nan 8.230 nan 0.000 0.438 55 V N 3.364 123.394 119.914 0.192 0.000 2.284 55 V HA 0.536 4.653 4.120 -0.005 0.000 0.274 55 V C 0.781 176.947 176.094 0.121 0.000 1.023 55 V CA 0.244 62.654 62.300 0.184 0.000 0.808 55 V CB 0.218 32.157 31.823 0.194 0.000 1.035 55 V HN 1.102 nan 8.190 nan 0.000 0.445 56 G N 5.205 114.064 108.800 0.098 0.000 2.561 56 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.289 56 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.289 56 G C 1.001 175.944 174.900 0.071 0.000 1.169 56 G CA 0.562 45.707 45.100 0.074 0.000 0.980 56 G HN 0.682 nan 8.290 nan 0.000 0.550 57 S N 1.378 117.112 115.700 0.056 0.000 2.556 57 S HA 0.562 5.029 4.470 -0.005 0.000 0.216 57 S C 0.937 175.549 174.600 0.019 0.000 0.970 57 S CA 0.977 59.210 58.200 0.055 0.000 0.912 57 S CB 0.255 63.487 63.200 0.053 0.000 0.790 57 S HN 1.472 nan 8.310 nan 0.000 0.504 58 A N 1.714 124.529 122.820 -0.008 0.000 2.320 58 A HA 0.610 4.927 4.320 -0.005 0.000 0.287 58 A C -0.286 177.156 177.584 -0.237 0.000 1.181 58 A CA -0.393 51.581 52.037 -0.104 0.000 0.831 58 A CB 0.036 18.997 19.000 -0.066 0.000 1.102 58 A HN 0.295 nan 8.150 nan 0.000 0.513 59 I N 2.536 122.843 120.570 -0.439 0.000 2.472 59 I HA 0.302 4.469 4.170 -0.005 0.000 0.290 59 I C -0.240 175.395 176.117 -0.804 0.000 1.016 59 I CA 0.052 60.913 61.300 -0.732 0.000 1.348 59 I CB 0.493 37.669 38.000 -1.374 0.000 1.417 59 I HN 0.641 nan 8.210 nan 0.000 0.521 60 H N 7.737 126.321 119.070 -0.810 0.000 2.609 60 H HA 0.533 5.086 4.556 -0.005 0.000 0.344 60 H C -0.905 173.835 175.328 -0.980 0.000 1.040 60 H CA -0.466 55.016 56.048 -0.944 0.000 1.216 60 H CB 1.642 30.475 29.762 -1.548 0.000 1.529 60 H HN 0.420 nan 8.280 nan 0.000 0.519 61 I N 3.130 123.445 120.570 -0.424 0.000 2.569 61 I HA 0.380 4.547 4.170 -0.005 0.000 0.296 61 I C -0.181 175.962 176.117 0.043 0.000 1.028 61 I CA -0.942 60.262 61.300 -0.160 0.000 1.082 61 I CB 1.888 39.895 38.000 0.011 0.000 1.264 61 I HN 0.229 nan 8.210 nan 0.000 0.429 62 R N 4.811 125.390 120.500 0.132 0.000 2.476 62 R HA 0.616 4.953 4.340 -0.005 0.000 0.305 62 R C -1.284 174.921 176.300 -0.158 0.000 0.965 62 R CA -0.834 55.305 56.100 0.065 0.000 0.867 62 R CB 2.236 32.635 30.300 0.166 0.000 1.176 62 R HN 0.336 nan 8.270 nan 0.000 0.447 63 V N 4.475 124.221 119.914 -0.280 0.000 2.459 63 V HA 0.408 4.525 4.120 -0.005 0.000 0.295 63 V C -0.930 174.849 176.094 -0.525 0.000 1.029 63 V CA -0.763 61.272 62.300 -0.441 0.000 0.874 63 V CB 1.449 32.839 31.823 -0.722 0.000 0.985 63 V HN 0.536 nan 8.190 nan 0.000 0.438 64 Y N 3.043 123.299 120.300 -0.072 0.000 2.402 64 Y HA 0.702 5.251 4.550 -0.001 0.000 0.332 64 Y C 0.457 176.359 175.900 0.003 0.000 0.960 64 Y CA -0.517 57.539 58.100 -0.074 0.000 1.228 64 Y CB 1.596 39.935 38.460 -0.201 0.000 1.120 64 Y HN 0.682 nan 8.280 nan 0.000 0.491 65 A N 2.457 125.391 122.820 0.190 0.000 2.288 65 A HA 0.796 5.112 4.320 -0.005 0.000 0.320 65 A C -0.458 177.235 177.584 0.182 0.000 1.217 65 A CA -0.565 51.600 52.037 0.215 0.000 0.840 65 A CB 0.650 19.871 19.000 0.367 0.000 1.179 65 A HN 0.579 nan 8.150 nan 0.000 0.504 66 S N 0.892 116.676 115.700 0.140 0.000 2.500 66 S HA 0.762 5.229 4.470 -0.005 0.000 0.301 66 S C -0.451 174.210 174.600 0.101 0.000 1.092 66 S CA -0.430 57.842 58.200 0.120 0.000 1.030 66 S CB 1.783 65.043 63.200 0.100 0.000 1.031 66 S HN 0.705 nan 8.310 nan 0.000 0.483 67 T N 2.242 116.852 114.554 0.095 0.000 2.937 67 T HA 0.671 5.018 4.350 -0.005 0.000 0.297 67 T C 0.686 175.425 174.700 0.065 0.000 0.991 67 T CA 0.209 62.355 62.100 0.076 0.000 0.990 67 T CB 1.181 70.096 68.868 0.078 0.000 0.991 67 T HN 1.050 nan 8.240 nan 0.000 0.440 68 G N 3.201 112.032 108.800 0.053 0.000 2.583 68 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.292 68 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.292 68 G C 1.023 175.953 174.900 0.050 0.000 1.203 68 G CA 0.810 45.937 45.100 0.045 0.000 0.987 68 G HN 1.300 nan 8.290 nan 0.000 0.554 69 T N -2.217 112.365 114.554 0.047 0.000 3.122 69 T HA 0.471 4.818 4.350 -0.005 0.000 0.250 69 T C 0.732 175.471 174.700 0.065 0.000 1.067 69 T CA 1.265 63.396 62.100 0.051 0.000 0.966 69 T CB 0.119 69.009 68.868 0.037 0.000 1.002 69 T HN 0.738 nan 8.240 nan 0.000 0.542 70 T N 2.995 117.593 114.554 0.073 0.000 2.743 70 T HA 0.451 4.798 4.350 -0.005 0.000 0.292 70 T C -0.343 174.429 174.700 0.121 0.000 0.972 70 T CA -0.341 61.812 62.100 0.087 0.000 0.967 70 T CB 1.287 70.198 68.868 0.072 0.000 0.926 70 T HN 0.178 nan 8.240 nan 0.000 0.459 71 T N 3.668 118.325 114.554 0.170 0.000 2.771 71 T HA 0.448 4.795 4.350 -0.005 0.000 0.281 71 T C 0.172 175.005 174.700 0.223 0.000 0.982 71 T CA -0.551 61.677 62.100 0.213 0.000 0.978 71 T CB 0.988 70.028 68.868 0.287 0.000 0.930 71 T HN 0.455 nan 8.240 nan 0.000 0.447 72 T N 3.337 117.969 114.554 0.129 0.000 2.794 72 T HA 0.337 4.684 4.350 -0.005 0.000 0.280 72 T C -0.111 174.484 174.700 -0.174 0.000 0.987 72 T CA -0.694 61.378 62.100 -0.047 0.000 0.993 72 T CB 1.363 70.166 68.868 -0.109 0.000 0.939 72 T HN 0.606 nan 8.240 nan 0.000 0.449 73 E N 2.513 122.560 120.200 -0.255 0.000 2.227 73 E HA 0.287 4.634 4.350 -0.005 0.000 0.282 73 E C -1.267 175.017 176.600 -0.527 0.000 1.015 73 E CA -0.731 55.438 56.400 -0.386 0.000 0.823 73 E CB 0.831 30.442 29.700 -0.149 0.000 1.081 73 E HN 0.574 nan 8.360 nan 0.000 0.396 74 W N 3.657 124.945 121.300 -0.021 0.000 2.632 74 W HA 0.419 5.077 4.660 -0.004 0.000 0.328 74 W C -0.905 175.840 176.519 0.377 0.000 1.044 74 W CA -0.714 56.774 57.345 0.238 0.000 1.225 74 W CB 1.423 31.105 29.460 0.370 0.000 1.396 74 W HN 0.394 nan 8.180 nan 0.000 0.499 75 C N 3.293 122.989 119.300 0.660 0.000 2.345 75 C HA 0.407 4.864 4.460 -0.005 0.000 0.323 75 C C -0.524 174.567 174.990 0.168 0.000 1.276 75 C CA -0.750 58.484 59.018 0.361 0.000 1.543 75 C CB 0.513 28.370 27.740 0.195 0.000 2.211 75 C HN 0.739 nan 8.230 nan 0.000 0.493 76 W N 4.296 125.341 121.300 -0.425 0.000 2.376 76 W HA 0.383 5.040 4.660 -0.006 0.000 0.312 76 W C -0.887 175.320 176.519 -0.520 0.000 1.060 76 W CA -0.037 56.812 57.345 -0.826 0.000 1.221 76 W CB 1.144 29.785 29.460 -1.365 0.000 1.281 76 W HN 0.734 nan 8.180 nan 0.000 0.456 77 D N 3.650 123.471 120.400 -0.966 0.000 2.673 77 D HA 0.224 4.861 4.640 -0.005 0.000 0.278 77 D C 1.257 177.006 176.300 -0.919 0.000 1.393 77 D CA 0.299 53.856 54.000 -0.739 0.000 0.805 77 D CB 1.026 41.692 40.800 -0.222 0.000 1.110 77 D HN 0.772 nan 8.370 nan 0.000 0.476 78 G N 2.134 110.024 108.800 -1.517 0.000 2.231 78 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.206 78 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.206 78 G C 0.253 174.595 174.900 -0.930 0.000 0.996 78 G CA -0.260 44.297 45.100 -0.905 0.000 0.645 78 G HN 0.258 nan 8.290 nan 0.000 0.498 79 N N -0.149 117.826 118.700 -1.210 0.000 2.884 79 N HA 0.603 5.340 4.740 -0.005 0.000 0.211 79 N C 0.176 175.310 175.510 -0.626 0.000 1.442 79 N CA 1.654 54.276 53.050 -0.715 0.000 0.757 79 N CB 0.342 38.621 38.487 -0.346 0.000 1.461 79 N HN 1.829 nan 8.380 nan 0.000 0.557 80 G N 0.736 109.039 108.800 -0.829 0.000 2.661 80 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.685 80 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.685 80 G C -1.215 173.537 174.900 -0.246 0.000 1.298 80 G CA -0.798 44.172 45.100 -0.216 0.000 0.855 80 G HN 0.219 nan 8.290 nan 0.000 0.560 81 W N 0.907 122.326 121.300 0.198 0.000 2.361 81 W HA 0.608 5.264 4.660 -0.006 0.000 0.309 81 W C 0.918 177.592 176.519 0.259 0.000 1.122 81 W CA 0.311 57.827 57.345 0.284 0.000 1.208 81 W CB 1.952 31.583 29.460 0.285 0.000 1.246 81 W HN 0.837 nan 8.180 nan 0.000 0.490 82 T N 0.032 114.883 114.554 0.496 0.000 2.908 82 T HA 0.457 4.804 4.350 -0.005 0.000 0.290 82 T C -0.488 174.459 174.700 0.412 0.000 1.034 82 T CA -1.287 61.045 62.100 0.386 0.000 1.010 82 T CB 1.908 70.871 68.868 0.158 0.000 1.068 82 T HN 0.369 nan 8.240 nan 0.000 0.481 83 K N 0.744 121.257 120.400 0.188 0.000 2.355 83 K HA 0.499 4.816 4.320 -0.005 0.000 0.270 83 K C 0.545 177.079 176.600 -0.110 0.000 1.003 83 K CA -0.299 55.824 56.287 -0.272 0.000 0.957 83 K CB 0.047 32.310 32.500 -0.394 0.000 0.939 83 K HN 0.869 nan 8.250 nan 0.000 0.482 84 G N 0.777 109.482 108.800 -0.158 0.000 2.552 84 G HA2 0.470 4.427 3.960 -0.005 0.000 0.324 84 G HA3 0.470 4.427 3.960 -0.005 0.000 0.324 84 G C 0.212 175.111 174.900 -0.002 0.000 1.217 84 G CA -0.315 44.772 45.100 -0.022 0.000 0.989 84 G HN 0.714 nan 8.290 nan 0.000 0.490 85 A N -0.644 122.209 122.820 0.055 0.000 2.206 85 A HA 0.212 4.529 4.320 -0.005 0.000 0.211 85 A C 0.860 178.493 177.584 0.081 0.000 1.158 85 A CA 0.036 52.102 52.037 0.048 0.000 0.761 85 A CB -0.722 18.302 19.000 0.041 0.000 0.801 85 A HN 0.669 nan 8.150 nan 0.000 0.473 86 Y N 0.520 120.841 120.300 0.035 0.000 2.709 86 Y HA 0.297 4.843 4.550 -0.006 0.000 0.348 86 Y C 0.657 176.574 175.900 0.029 0.000 1.267 86 Y CA 1.696 59.838 58.100 0.069 0.000 1.486 86 Y CB 0.358 38.935 38.460 0.194 0.000 1.356 86 Y HN 0.116 nan 8.280 nan 0.000 0.639 87 T N 3.589 117.689 114.554 -0.757 0.000 2.889 87 T HA 0.561 4.908 4.350 -0.005 0.000 0.315 87 T C -1.143 173.049 174.700 -0.846 0.000 1.291 87 T CA -0.442 61.315 62.100 -0.571 0.000 1.028 87 T CB 0.476 69.207 68.868 -0.230 0.000 1.235 87 T HN 0.794 nan 8.240 nan 0.000 0.491 88 S N 0.000 115.521 115.700 -0.298 0.000 2.498 88 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 88 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 88 S CB 0.000 63.263 63.200 0.105 0.000 0.593 88 S HN 0.000 nan 8.310 nan 0.000 0.517