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 1bkm_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEWYFGKITR RESEALLLNP ENPRGTFLVR ESETTKGAYC LSVSDFDNAK DATA SEQUENCE GLNVKHYKIR KLDSGGFYIT SRTQFSSLQQ LVAYYSKHAD GLCHRLTNVC DATA SEQUENCE PT 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.160 176.600 -0.734 0.000 1.382 3 E CA 0.000 55.950 56.400 -0.751 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 E N 0.937 120.957 120.200 -0.300 0.000 2.249 4 E HA 0.216 nan 4.350 nan 0.000 0.263 4 E C -0.253 176.290 176.600 -0.095 0.000 0.950 4 E CA -0.752 55.659 56.400 0.017 0.000 0.827 4 E CB 1.468 31.351 29.700 0.306 0.000 1.220 4 E HN 0.344 8.588 8.360 -0.193 0.000 0.411 5 W N -1.119 120.234 121.300 0.089 0.000 2.658 5 W HA -0.020 nan 4.660 nan 0.000 0.263 5 W C -0.567 176.151 176.519 0.332 0.000 1.274 5 W CA -0.873 56.561 57.345 0.149 0.000 1.343 5 W CB 0.180 29.735 29.460 0.159 0.000 1.106 5 W HN 0.272 8.051 8.180 -0.670 0.000 0.615 6 Y N 0.826 121.196 120.300 0.117 0.000 2.480 6 Y HA -0.085 nan 4.550 nan 0.000 0.341 6 Y C -0.825 175.179 175.900 0.174 0.000 1.031 6 Y CA -0.017 58.209 58.100 0.209 0.000 1.295 6 Y CB -0.083 38.335 38.460 -0.069 0.000 1.162 6 Y HN -0.530 7.566 8.280 -0.306 0.000 0.523 7 F N 7.131 126.851 119.950 -0.384 0.000 2.664 7 F HA 0.041 nan 4.527 nan 0.000 0.303 7 F C 0.574 176.081 175.800 -0.487 0.000 1.092 7 F CA -0.260 57.544 58.000 -0.328 0.000 1.305 7 F CB 0.046 38.957 39.000 -0.149 0.000 1.054 7 F HN 0.832 9.105 8.300 0.130 0.105 0.565 8 G N 1.080 109.272 108.800 -1.014 0.000 2.685 8 G HA2 -0.530 nan 3.960 nan 0.000 0.329 8 G HA3 -0.530 nan 3.960 nan 0.000 0.329 8 G C -0.063 174.748 174.900 -0.149 0.000 1.271 8 G CA 1.142 45.886 45.100 -0.594 0.000 1.003 8 G HN -0.227 6.708 8.290 -2.134 0.074 0.549 9 K N 2.746 123.129 120.400 -0.029 0.000 2.862 9 K HA 0.050 nan 4.320 nan 0.000 0.229 9 K C -0.727 175.885 176.600 0.020 0.000 1.107 9 K CA -1.299 54.998 56.287 0.017 0.000 1.222 9 K CB -1.135 31.385 32.500 0.033 0.000 1.067 9 K HN 0.202 8.438 8.250 -0.023 0.000 0.464 10 I N -2.756 117.832 120.570 0.031 0.000 2.720 10 I HA 0.049 nan 4.170 nan 0.000 0.287 10 I C -0.222 175.907 176.117 0.020 0.000 1.090 10 I CA -0.237 61.088 61.300 0.043 0.000 1.384 10 I CB 1.461 39.514 38.000 0.088 0.000 1.420 10 I HN -0.705 7.417 8.210 0.020 0.100 0.575 11 T N -1.660 112.901 114.554 0.012 0.000 2.926 11 T HA -0.038 nan 4.350 nan 0.000 0.307 11 T C 1.355 176.045 174.700 -0.016 0.000 1.059 11 T CA -0.484 61.612 62.100 -0.007 0.000 1.122 11 T CB 1.064 69.928 68.868 -0.007 0.000 0.972 11 T HN 0.123 8.374 8.240 0.019 0.000 0.545 12 R N 5.881 126.351 120.500 -0.050 0.000 2.162 12 R HA -0.517 nan 4.340 nan 0.000 0.245 12 R C 1.849 178.135 176.300 -0.023 0.000 1.129 12 R CA 4.373 60.420 56.100 -0.088 0.000 0.940 12 R CB -0.156 30.029 30.300 -0.192 0.000 0.875 12 R HN 0.483 9.045 8.270 -0.056 -0.325 0.437 13 R N -1.696 118.790 120.500 -0.025 0.000 2.092 13 R HA -0.237 nan 4.340 nan 0.000 0.231 13 R C 2.133 178.438 176.300 0.008 0.000 1.119 13 R CA 2.913 59.012 56.100 -0.002 0.000 0.970 13 R CB -0.846 29.448 30.300 -0.010 0.000 0.864 13 R HN 0.044 8.290 8.270 -0.039 0.000 0.440 14 E N -0.397 119.806 120.200 0.005 0.000 2.106 14 E HA -0.224 nan 4.350 nan 0.000 0.192 14 E C 2.323 178.920 176.600 -0.004 0.000 0.984 14 E CA 2.781 59.186 56.400 0.008 0.000 0.806 14 E CB -0.794 28.916 29.700 0.018 0.000 0.750 14 E HN 1.002 9.362 8.360 -0.000 0.000 0.458 15 S N 0.454 116.148 115.700 -0.010 0.000 2.368 15 S HA -0.434 nan 4.470 nan 0.000 0.226 15 S C 2.165 176.747 174.600 -0.030 0.000 1.044 15 S CA 3.998 62.172 58.200 -0.044 0.000 1.062 15 S CB -0.897 62.317 63.200 0.024 0.000 0.931 15 S HN 0.218 8.530 8.310 0.003 0.000 0.440 16 E N 2.191 122.413 120.200 0.037 0.000 2.058 16 E HA -0.388 nan 4.350 nan 0.000 0.194 16 E C 2.334 178.934 176.600 0.000 0.000 0.997 16 E CA 2.756 59.173 56.400 0.028 0.000 0.801 16 E CB -0.321 29.420 29.700 0.068 0.000 0.746 16 E HN -0.324 8.080 8.360 0.073 0.000 0.450 17 A N -0.225 122.596 122.820 0.002 0.000 1.908 17 A HA -0.264 nan 4.320 nan 0.000 0.218 17 A C 1.818 179.396 177.584 -0.009 0.000 1.181 17 A CA 2.985 55.022 52.037 -0.001 0.000 0.627 17 A CB -0.466 18.537 19.000 0.005 0.000 0.818 17 A HN -0.102 8.053 8.150 0.009 0.000 0.445 18 L N -2.740 118.468 121.223 -0.024 0.000 1.970 18 L HA -0.265 nan 4.340 nan 0.000 0.212 18 L C 2.511 179.348 176.870 -0.054 0.000 1.071 18 L CA 2.121 56.938 54.840 -0.039 0.000 0.751 18 L CB -0.787 41.223 42.059 -0.082 0.000 0.889 18 L HN -0.291 7.924 8.230 -0.025 0.000 0.432 19 L N -2.489 118.686 121.223 -0.081 0.000 2.043 19 L HA -0.406 nan 4.340 nan 0.000 0.212 19 L C 2.047 178.898 176.870 -0.033 0.000 1.075 19 L CA 2.903 57.703 54.840 -0.068 0.000 0.752 19 L CB -0.265 41.748 42.059 -0.078 0.000 0.891 19 L HN -0.080 8.091 8.230 -0.097 0.000 0.432 20 L N -5.339 115.871 121.223 -0.021 0.000 2.650 20 L HA -0.167 nan 4.340 nan 0.000 0.235 20 L C 0.391 177.263 176.870 0.002 0.000 1.149 20 L CA -0.038 54.800 54.840 -0.004 0.000 0.887 20 L CB -0.641 41.419 42.059 0.001 0.000 1.021 20 L HN -0.532 7.668 8.230 -0.025 0.015 0.441 21 N N 2.025 120.723 118.700 -0.003 0.000 2.359 21 N HA -0.051 nan 4.740 nan 0.000 0.261 21 N C -0.438 175.073 175.510 0.001 0.000 1.267 21 N CA -0.924 52.126 53.050 0.000 0.000 0.864 21 N CB 0.416 38.902 38.487 -0.001 0.000 1.063 21 N HN -0.676 7.609 8.380 -0.010 0.089 0.474 22 P HA 0.007 nan 4.420 nan 0.000 0.230 22 P C 0.093 177.387 177.300 -0.011 0.000 1.158 22 P CA 1.510 64.610 63.100 0.000 0.000 0.769 22 P CB 0.116 31.818 31.700 0.004 0.000 0.807 23 E N -0.956 119.239 120.200 -0.008 0.000 2.118 23 E HA -0.221 nan 4.350 nan 0.000 0.195 23 E C 0.433 177.025 176.600 -0.014 0.000 0.992 23 E CA 1.402 57.795 56.400 -0.011 0.000 0.804 23 E CB -0.007 29.690 29.700 -0.005 0.000 0.741 23 E HN -0.224 8.417 8.360 -0.004 -0.284 0.458 24 N N 0.320 119.013 118.700 -0.012 0.000 2.452 24 N HA 0.066 nan 4.740 nan 0.000 0.266 24 N C -1.610 173.886 175.510 -0.023 0.000 1.209 24 N CA -1.047 51.995 53.050 -0.013 0.000 0.929 24 N CB -0.350 38.130 38.487 -0.013 0.000 1.063 24 N HN -0.570 7.658 8.380 -0.009 0.146 0.472 25 P HA 0.101 nan 4.420 nan 0.000 0.276 25 P C -0.666 176.587 177.300 -0.079 0.000 1.261 25 P CA -0.724 62.346 63.100 -0.050 0.000 0.800 25 P CB 0.972 32.656 31.700 -0.027 0.000 1.066 26 R N -0.582 119.816 120.500 -0.171 0.000 2.638 26 R HA -0.368 nan 4.340 nan 0.000 0.268 26 R C 1.380 177.455 176.300 -0.375 0.000 1.006 26 R CA 1.876 57.765 56.100 -0.350 0.000 1.088 26 R CB -0.066 29.801 30.300 -0.723 0.000 0.950 26 R HN 0.467 8.642 8.270 -0.159 0.000 0.419 27 G N 2.411 111.088 108.800 -0.205 0.000 2.199 27 G HA2 -0.464 nan 3.960 nan 0.000 0.254 27 G HA3 -0.464 nan 3.960 nan 0.000 0.254 27 G C -0.209 174.815 174.900 0.206 0.000 0.982 27 G CA 0.327 45.489 45.100 0.103 0.000 0.632 27 G HN 0.922 9.010 8.290 -0.168 0.102 0.529 28 T N 5.033 119.660 114.554 0.122 0.000 2.928 28 T HA 0.330 nan 4.350 nan 0.000 0.305 28 T C -1.235 173.590 174.700 0.210 0.000 1.035 28 T CA 2.452 64.644 62.100 0.154 0.000 1.145 28 T CB -0.309 68.577 68.868 0.030 0.000 0.963 28 T HN -0.676 7.516 8.240 0.028 0.065 0.545 29 F N 1.711 121.657 119.950 -0.007 0.000 2.643 29 F HA 1.146 nan 4.527 nan 0.000 0.314 29 F C -3.047 172.744 175.800 -0.016 0.000 1.096 29 F CA -2.454 55.534 58.000 -0.020 0.000 0.953 29 F CB 3.389 42.382 39.000 -0.010 0.000 1.345 29 F HN 0.732 9.040 8.300 0.014 0.000 0.468 30 L N -5.820 115.409 121.223 0.010 0.000 2.479 30 L HA 0.870 nan 4.340 nan 0.000 0.255 30 L C -2.560 174.456 176.870 0.243 0.000 1.026 30 L CA -1.302 53.523 54.840 -0.025 0.000 0.842 30 L CB 3.793 45.519 42.059 -0.555 0.000 1.444 30 L HN 0.641 8.968 8.230 0.162 0.000 0.409 31 V N 0.227 120.374 119.914 0.387 0.000 2.459 31 V HA 0.757 nan 4.120 nan 0.000 0.295 31 V C -1.557 174.726 176.094 0.314 0.000 1.029 31 V CA -1.114 61.441 62.300 0.425 0.000 0.874 31 V CB 0.864 33.045 31.823 0.596 0.000 0.985 31 V HN 0.837 9.318 8.190 0.486 0.000 0.438 32 R N 4.022 124.689 120.500 0.278 0.000 2.867 32 R HA 0.824 nan 4.340 nan 0.000 0.268 32 R C -1.560 174.946 176.300 0.343 0.000 1.014 32 R CA -2.878 53.316 56.100 0.155 0.000 0.946 32 R CB 3.171 33.519 30.300 0.079 0.000 1.208 32 R HN 1.062 9.412 8.270 0.313 0.108 0.477 33 E N -0.076 120.274 120.200 0.249 0.000 2.413 33 E HA -0.176 nan 4.350 nan 0.000 0.263 33 E C -0.865 175.766 176.600 0.052 0.000 1.015 33 E CA 0.701 57.186 56.400 0.141 0.000 0.916 33 E CB 0.788 30.538 29.700 0.083 0.000 0.947 33 E HN -0.129 8.178 8.360 0.103 0.115 0.440 34 S N 3.597 119.283 115.700 -0.024 0.000 2.465 34 S HA -0.079 nan 4.470 nan 0.000 0.280 34 S C 0.855 175.432 174.600 -0.038 0.000 1.232 34 S CA 0.007 58.193 58.200 -0.023 0.000 1.066 34 S CB 0.519 63.696 63.200 -0.040 0.000 0.929 34 S HN -0.047 8.183 8.310 -0.133 0.000 0.494 35 E N 7.429 127.609 120.200 -0.034 0.000 2.209 35 E HA -0.380 nan 4.350 nan 0.000 0.196 35 E C 0.858 177.436 176.600 -0.038 0.000 0.993 35 E CA 2.956 59.335 56.400 -0.035 0.000 0.819 35 E CB 0.003 29.678 29.700 -0.042 0.000 0.745 35 E HN 0.630 8.969 8.360 -0.034 0.000 0.477 36 T N -8.143 106.385 114.554 -0.043 0.000 3.026 36 T HA 0.197 nan 4.350 nan 0.000 0.245 36 T C 0.834 175.513 174.700 -0.035 0.000 1.004 36 T CA 0.647 62.724 62.100 -0.038 0.000 1.069 36 T CB 0.777 69.620 68.868 -0.042 0.000 1.005 36 T HN -0.665 7.501 8.240 -0.047 0.046 0.472 37 T N 6.950 121.481 114.554 -0.039 0.000 2.727 37 T HA 0.169 nan 4.350 nan 0.000 0.298 37 T C -0.692 173.974 174.700 -0.056 0.000 0.942 37 T CA 0.465 62.541 62.100 -0.039 0.000 0.997 37 T CB -0.055 68.793 68.868 -0.034 0.000 0.917 37 T HN -0.269 7.947 8.240 -0.041 0.000 0.487 38 K N 6.999 127.371 120.400 -0.047 0.000 2.350 38 K HA -0.080 nan 4.320 nan 0.000 0.279 38 K C 1.314 177.872 176.600 -0.069 0.000 1.027 38 K CA 0.728 56.980 56.287 -0.058 0.000 0.969 38 K CB 0.249 32.727 32.500 -0.036 0.000 0.954 38 K HN 0.563 8.792 8.250 -0.035 0.000 0.474 39 G N 2.770 111.509 108.800 -0.103 0.000 2.267 39 G HA2 -0.368 nan 3.960 nan 0.000 0.257 39 G HA3 -0.368 nan 3.960 nan 0.000 0.257 39 G C -0.904 173.884 174.900 -0.187 0.000 0.998 39 G CA -0.052 44.978 45.100 -0.117 0.000 0.620 39 G HN 0.554 8.776 8.290 -0.113 0.000 0.529 40 A N 0.496 123.206 122.820 -0.183 0.000 2.271 40 A HA 0.312 nan 4.320 nan 0.000 0.288 40 A C -1.642 175.742 177.584 -0.332 0.000 1.094 40 A CA -0.441 51.506 52.037 -0.149 0.000 0.828 40 A CB 1.579 20.550 19.000 -0.048 0.000 1.091 40 A HN -0.569 7.412 8.150 -0.145 0.081 0.493 41 Y N -2.632 117.758 120.300 0.150 0.000 2.686 41 Y HA 0.779 nan 4.550 nan 0.000 0.330 41 Y C -1.540 174.450 175.900 0.151 0.000 1.082 41 Y CA -1.406 56.809 58.100 0.191 0.000 1.158 41 Y CB 4.701 43.319 38.460 0.262 0.000 1.333 41 Y HN 0.111 8.512 8.280 0.201 0.000 0.519 42 C N -0.667 118.842 119.300 0.348 0.000 2.608 42 C HA 0.703 nan 4.460 nan 0.000 0.325 42 C C -2.060 173.086 174.990 0.260 0.000 1.147 42 C CA -1.630 57.538 59.018 0.250 0.000 1.359 42 C CB 2.310 30.156 27.740 0.177 0.000 1.912 42 C HN 0.917 9.336 8.230 0.463 0.089 0.466 43 L N 7.171 128.535 121.223 0.236 0.000 2.255 43 L HA 0.602 nan 4.340 nan 0.000 0.289 43 L C -2.078 174.932 176.870 0.232 0.000 1.046 43 L CA -0.836 54.130 54.840 0.210 0.000 0.816 43 L CB 1.716 43.841 42.059 0.111 0.000 1.197 43 L HN 0.941 9.317 8.230 0.243 0.000 0.427 44 S N 7.615 123.420 115.700 0.175 0.000 2.456 44 S HA 0.649 nan 4.470 nan 0.000 0.316 44 S C -1.930 172.691 174.600 0.034 0.000 1.089 44 S CA -0.669 57.556 58.200 0.040 0.000 1.101 44 S CB 1.032 64.254 63.200 0.036 0.000 0.995 44 S HN 0.707 9.131 8.310 0.189 0.000 0.468 45 V N 4.785 124.692 119.914 -0.010 0.000 2.604 45 V HA 0.712 nan 4.120 nan 0.000 0.305 45 V C -1.393 174.695 176.094 -0.010 0.000 1.043 45 V CA -1.847 60.494 62.300 0.067 0.000 0.888 45 V CB 2.925 34.834 31.823 0.144 0.000 0.995 45 V HN 0.787 8.910 8.190 -0.111 0.000 0.429 46 S N 4.753 120.458 115.700 0.007 0.000 2.545 46 S HA 0.571 nan 4.470 nan 0.000 0.275 46 S C -1.175 173.417 174.600 -0.014 0.000 1.299 46 S CA -0.468 57.722 58.200 -0.017 0.000 1.048 46 S CB 0.983 64.174 63.200 -0.015 0.000 0.938 46 S HN 0.894 9.125 8.310 0.050 0.109 0.496 47 D N 4.280 124.680 120.400 0.000 0.000 2.727 47 D HA 0.419 nan 4.640 nan 0.000 0.264 47 D C -2.096 174.274 176.300 0.117 0.000 1.101 47 D CA -1.734 52.282 54.000 0.027 0.000 1.122 47 D CB 4.162 44.980 40.800 0.030 0.000 1.390 47 D HN 0.656 9.021 8.370 -0.008 0.000 0.606 48 F N -1.236 118.686 119.950 -0.046 0.000 2.622 48 F HA 0.310 nan 4.527 nan 0.000 0.318 48 F C -3.120 172.674 175.800 -0.010 0.000 1.135 48 F CA -0.958 57.023 58.000 -0.030 0.000 1.015 48 F CB 3.902 42.879 39.000 -0.039 0.000 1.275 48 F HN -0.103 8.285 8.300 0.146 0.000 0.457 49 D N 2.697 122.578 120.400 -0.865 0.000 2.581 49 D HA 0.395 nan 4.640 nan 0.000 0.232 49 D C -1.145 174.613 176.300 -0.903 0.000 1.143 49 D CA -1.762 51.867 54.000 -0.619 0.000 0.881 49 D CB 3.268 43.929 40.800 -0.232 0.000 1.500 49 D HN 0.040 7.803 8.370 -1.013 0.000 0.458 50 N N -1.606 116.886 118.700 -0.346 0.000 2.512 50 N HA -0.253 nan 4.740 nan 0.000 0.183 50 N C -0.236 175.170 175.510 -0.174 0.000 1.073 50 N CA 1.540 54.466 53.050 -0.206 0.000 0.911 50 N CB -0.263 38.265 38.487 0.068 0.000 0.964 50 N HN 0.370 8.674 8.380 -0.125 0.000 0.447 51 A N 1.451 124.163 122.820 -0.181 0.000 1.843 51 A HA -0.069 nan 4.320 nan 0.000 0.213 51 A C 0.981 178.476 177.584 -0.147 0.000 1.202 51 A CA 1.850 53.810 52.037 -0.128 0.000 0.607 51 A CB 0.129 19.073 19.000 -0.093 0.000 0.847 51 A HN -0.062 8.038 8.150 -0.192 -0.066 0.445 52 K N -2.310 117.972 120.400 -0.196 0.000 2.432 52 K HA -0.093 nan 4.320 nan 0.000 0.196 52 K C 0.833 177.292 176.600 -0.235 0.000 1.038 52 K CA -0.141 56.035 56.287 -0.184 0.000 0.986 52 K CB 0.287 32.691 32.500 -0.160 0.000 0.782 52 K HN -0.414 7.987 8.250 -0.220 -0.283 0.485 53 G N -0.275 108.269 108.800 -0.426 0.000 2.564 53 G HA2 -0.411 nan 3.960 nan 0.000 0.273 53 G HA3 -0.411 nan 3.960 nan 0.000 0.273 53 G C -1.364 173.289 174.900 -0.411 0.000 1.242 53 G CA -0.151 44.660 45.100 -0.481 0.000 0.951 53 G HN -0.219 7.715 8.290 -0.513 0.048 0.564 54 L N 2.572 123.818 121.223 0.039 0.000 2.584 54 L HA -0.141 nan 4.340 nan 0.000 0.272 54 L C 0.112 176.983 176.870 0.002 0.000 1.195 54 L CA 0.945 55.855 54.840 0.117 0.000 0.920 54 L CB -0.890 41.249 42.059 0.133 0.000 1.173 54 L HN 0.098 8.405 8.230 0.129 0.000 0.489 55 N N 2.452 121.147 118.700 -0.009 0.000 2.591 55 N HA 0.121 nan 4.740 nan 0.000 0.263 55 N C -2.461 173.020 175.510 -0.048 0.000 1.308 55 N CA -0.550 52.476 53.050 -0.039 0.000 0.837 55 N CB 2.978 41.425 38.487 -0.067 0.000 1.548 55 N HN -0.174 8.221 8.380 0.026 0.000 0.493 56 V N -2.861 117.008 119.914 -0.075 0.000 2.628 56 V HA 0.661 nan 4.120 nan 0.000 0.306 56 V C -0.985 174.966 176.094 -0.237 0.000 1.045 56 V CA -2.408 59.798 62.300 -0.157 0.000 0.905 56 V CB 2.400 34.100 31.823 -0.204 0.000 0.997 56 V HN 0.065 8.223 8.190 -0.053 0.000 0.436 57 K N 4.753 124.992 120.400 -0.269 0.000 2.138 57 K HA 0.470 nan 4.320 nan 0.000 0.263 57 K C -1.091 175.163 176.600 -0.577 0.000 0.965 57 K CA -2.275 53.801 56.287 -0.353 0.000 0.868 57 K CB 1.871 34.232 32.500 -0.232 0.000 1.083 57 K HN 0.452 8.583 8.250 -0.198 0.000 0.443 58 H N 1.100 119.952 119.070 -0.363 0.000 2.547 58 H HA 0.504 nan 4.556 nan 0.000 0.342 58 H C -0.703 174.340 175.328 -0.474 0.000 1.048 58 H CA -0.967 54.913 56.048 -0.279 0.000 1.204 58 H CB 1.856 31.538 29.762 -0.134 0.000 1.493 58 H HN 0.316 8.417 8.280 -0.298 0.000 0.511 59 Y N 2.975 123.333 120.300 0.095 0.000 2.334 59 Y HA 0.120 nan 4.550 nan 0.000 0.336 59 Y C -1.257 174.681 175.900 0.064 0.000 0.960 59 Y CA -1.669 56.459 58.100 0.046 0.000 1.164 59 Y CB 1.580 40.020 38.460 -0.033 0.000 1.155 59 Y HN 0.869 9.268 8.280 0.198 0.000 0.478 60 K N 5.253 125.747 120.400 0.157 0.000 2.412 60 K HA 0.073 nan 4.320 nan 0.000 0.281 60 K C -1.125 175.548 176.600 0.120 0.000 1.027 60 K CA 0.461 56.820 56.287 0.120 0.000 0.989 60 K CB 0.527 33.066 32.500 0.064 0.000 0.935 60 K HN 0.526 8.849 8.250 0.122 0.000 0.475 61 I N 6.774 127.427 120.570 0.140 0.000 2.328 61 I HA 0.182 nan 4.170 nan 0.000 0.287 61 I C -1.117 175.041 176.117 0.069 0.000 1.012 61 I CA -0.981 60.399 61.300 0.134 0.000 1.195 61 I CB 0.297 38.454 38.000 0.261 0.000 1.350 61 I HN 0.692 8.899 8.210 0.172 0.106 0.464 62 R N 8.545 128.914 120.500 -0.217 0.000 2.528 62 R HA 0.293 nan 4.340 nan 0.000 0.271 62 R C -1.872 174.259 176.300 -0.281 0.000 1.056 62 R CA -1.387 54.534 56.100 -0.298 0.000 1.117 62 R CB 1.903 31.899 30.300 -0.506 0.000 1.085 62 R HN 0.812 8.855 8.270 -0.378 0.000 0.530 63 K N 2.384 122.678 120.400 -0.176 0.000 2.450 63 K HA 0.342 nan 4.320 nan 0.000 0.257 63 K C -0.916 175.593 176.600 -0.153 0.000 0.953 63 K CA -1.227 54.886 56.287 -0.290 0.000 0.844 63 K CB 1.617 33.849 32.500 -0.447 0.000 1.103 63 K HN 0.152 8.337 8.250 -0.108 0.000 0.429 64 L N 7.084 128.272 121.223 -0.058 0.000 2.455 64 L HA -0.071 nan 4.340 nan 0.000 0.272 64 L C 1.773 178.592 176.870 -0.084 0.000 1.174 64 L CA 0.741 55.573 54.840 -0.013 0.000 0.869 64 L CB -0.304 41.788 42.059 0.056 0.000 1.130 64 L HN 0.571 8.777 8.230 -0.041 0.000 0.474 65 D N 5.285 125.656 120.400 -0.048 0.000 2.268 65 D HA -0.494 nan 4.640 nan 0.000 0.189 65 D C 0.366 176.644 176.300 -0.036 0.000 1.010 65 D CA 3.087 57.064 54.000 -0.039 0.000 0.862 65 D CB -0.903 39.887 40.800 -0.016 0.000 0.943 65 D HN 0.655 9.012 8.370 -0.022 0.000 0.451 66 S N -0.396 115.290 115.700 -0.023 0.000 2.515 66 S HA -0.058 nan 4.470 nan 0.000 0.231 66 S C -0.182 174.408 174.600 -0.017 0.000 0.987 66 S CA -0.057 58.134 58.200 -0.015 0.000 0.936 66 S CB 0.371 63.566 63.200 -0.009 0.000 0.766 66 S HN 0.126 8.425 8.310 -0.018 0.000 0.528 67 G N 1.401 110.181 108.800 -0.034 0.000 2.827 67 G HA2 0.161 nan 3.960 nan 0.000 0.202 67 G HA3 0.161 nan 3.960 nan 0.000 0.202 67 G C -1.911 172.958 174.900 -0.052 0.000 1.185 67 G CA -0.155 44.931 45.100 -0.023 0.000 0.920 67 G HN -0.749 7.293 8.290 -0.051 0.217 0.550 68 G N -0.686 108.122 108.800 0.013 0.000 2.547 68 G HA2 0.492 nan 3.960 nan 0.000 0.291 68 G HA3 0.492 nan 3.960 nan 0.000 0.291 68 G C -1.799 173.150 174.900 0.082 0.000 1.211 68 G CA -1.321 43.833 45.100 0.089 0.000 0.950 68 G HN -0.052 8.253 8.290 0.026 0.000 0.504 69 F N -0.612 119.460 119.950 0.202 0.000 2.399 69 F HA 0.549 nan 4.527 nan 0.000 0.342 69 F C -0.793 175.201 175.800 0.322 0.000 1.106 69 F CA 0.340 58.462 58.000 0.204 0.000 1.196 69 F CB 0.960 40.075 39.000 0.192 0.000 1.163 69 F HN 0.262 8.998 8.300 0.726 0.000 0.547 70 Y N -2.743 117.784 120.300 0.379 0.000 2.581 70 Y HA 0.558 nan 4.550 nan 0.000 0.337 70 Y C -2.018 174.042 175.900 0.267 0.000 1.108 70 Y CA -1.296 56.989 58.100 0.308 0.000 1.033 70 Y CB 2.035 40.577 38.460 0.138 0.000 1.318 70 Y HN 0.914 9.030 8.280 -0.094 0.108 0.459 71 I N 0.595 121.393 120.570 0.379 0.000 2.681 71 I HA -0.026 nan 4.170 nan 0.000 0.247 71 I C -0.020 176.342 176.117 0.407 0.000 1.091 71 I CA 2.281 63.746 61.300 0.276 0.000 1.442 71 I CB 0.957 39.046 38.000 0.148 0.000 1.219 71 I HN 0.681 9.207 8.210 0.526 0.000 0.451 72 T N 0.033 114.825 114.554 0.396 0.000 2.799 72 T HA 0.403 nan 4.350 nan 0.000 0.286 72 T C 0.672 175.474 174.700 0.170 0.000 0.973 72 T CA -0.573 61.701 62.100 0.290 0.000 1.035 72 T CB 0.178 69.142 68.868 0.160 0.000 0.932 72 T HN 0.043 8.516 8.240 0.389 0.000 0.469 73 S N 5.504 121.126 115.700 -0.131 0.000 2.500 73 S HA -0.324 nan 4.470 nan 0.000 0.239 73 S C 0.655 174.995 174.600 -0.433 0.000 0.989 73 S CA 2.389 60.127 58.200 -0.771 0.000 0.951 73 S CB 0.078 62.798 63.200 -0.800 0.000 0.759 73 S HN 0.560 8.883 8.310 0.022 0.000 0.523 74 R N 0.212 120.583 120.500 -0.216 0.000 2.299 74 R HA 0.008 nan 4.340 nan 0.000 0.197 74 R C -0.139 176.038 176.300 -0.205 0.000 0.971 74 R CA 0.210 56.200 56.100 -0.184 0.000 1.030 74 R CB 0.069 30.298 30.300 -0.118 0.000 0.932 74 R HN -0.397 7.745 8.270 -0.136 0.047 0.477 75 T N 4.173 118.604 114.554 -0.205 0.000 3.060 75 T HA 0.333 nan 4.350 nan 0.000 0.367 75 T C -1.969 172.443 174.700 -0.479 0.000 1.229 75 T CA -0.436 61.459 62.100 -0.342 0.000 1.104 75 T CB -0.345 68.366 68.868 -0.261 0.000 1.083 75 T HN -0.389 7.619 8.240 -0.137 0.150 0.524 76 Q N 3.261 122.680 119.800 -0.635 0.000 2.248 76 Q HA 0.646 nan 4.340 nan 0.000 0.263 76 Q C -0.884 174.461 176.000 -1.092 0.000 1.007 76 Q CA -1.562 53.909 55.803 -0.552 0.000 0.877 76 Q CB 2.648 31.277 28.738 -0.182 0.000 1.315 76 Q HN 0.177 8.104 8.270 -0.572 0.000 0.454 77 F N -0.830 119.196 119.950 0.127 0.000 2.576 77 F HA 0.332 nan 4.527 nan 0.000 0.313 77 F C 0.365 176.292 175.800 0.212 0.000 1.078 77 F CA -1.446 56.617 58.000 0.104 0.000 0.921 77 F CB 3.415 42.445 39.000 0.050 0.000 1.232 77 F HN 0.673 8.981 8.300 0.195 0.108 0.459 78 S N 1.452 117.346 115.700 0.323 0.000 2.603 78 S HA -0.033 nan 4.470 nan 0.000 0.220 78 S C -0.588 174.214 174.600 0.338 0.000 0.967 78 S CA 1.565 59.941 58.200 0.294 0.000 0.920 78 S CB 0.047 63.351 63.200 0.173 0.000 0.773 78 S HN 0.395 9.151 8.310 0.296 -0.269 0.529 79 S N -2.397 113.437 115.700 0.223 0.000 2.611 79 S HA 0.059 nan 4.470 nan 0.000 0.268 79 S C -0.432 173.909 174.600 -0.432 0.000 1.156 79 S CA -0.916 57.201 58.200 -0.138 0.000 0.817 79 S CB 1.773 64.952 63.200 -0.036 0.000 1.122 79 S HN -0.889 7.524 8.310 0.282 0.066 0.466 80 L N 2.593 123.392 121.223 -0.707 0.000 2.046 80 L HA -0.150 nan 4.340 nan 0.000 0.208 80 L C 2.095 178.705 176.870 -0.434 0.000 1.077 80 L CA 2.508 57.011 54.840 -0.562 0.000 0.747 80 L CB -1.614 40.182 42.059 -0.437 0.000 0.896 80 L HN 0.621 8.360 8.230 -0.817 0.000 0.432 81 Q N -1.151 118.607 119.800 -0.069 0.000 2.135 81 Q HA -0.333 nan 4.340 nan 0.000 0.204 81 Q C 2.378 178.287 176.000 -0.152 0.000 0.981 81 Q CA 3.092 58.901 55.803 0.009 0.000 0.856 81 Q CB -0.800 28.133 28.738 0.324 0.000 0.902 81 Q HN 0.424 8.747 8.270 0.089 0.000 0.425 82 Q N -0.103 119.621 119.800 -0.126 0.000 2.119 82 Q HA -0.320 nan 4.340 nan 0.000 0.201 82 Q C 2.565 178.269 176.000 -0.493 0.000 0.972 82 Q CA 3.045 58.769 55.803 -0.132 0.000 0.847 82 Q CB -0.125 28.666 28.738 0.088 0.000 0.903 82 Q HN -0.537 7.685 8.270 -0.080 0.000 0.433 83 L N 0.133 120.884 121.223 -0.786 0.000 1.990 83 L HA -0.359 nan 4.340 nan 0.000 0.213 83 L C 1.759 178.274 176.870 -0.591 0.000 1.072 83 L CA 3.296 57.434 54.840 -1.169 0.000 0.755 83 L CB -0.817 40.853 42.059 -0.649 0.000 0.889 83 L HN -0.230 7.706 8.230 -0.490 0.000 0.432 84 V N -1.275 118.302 119.914 -0.561 0.000 2.332 84 V HA -0.517 nan 4.120 nan 0.000 0.248 84 V C 1.922 177.786 176.094 -0.383 0.000 1.055 84 V CA 4.572 66.532 62.300 -0.567 0.000 1.038 84 V CB -1.306 29.933 31.823 -0.973 0.000 0.651 84 V HN 0.070 7.880 8.190 -0.635 0.000 0.450 85 A N -0.373 122.276 122.820 -0.284 0.000 1.908 85 A HA -0.329 nan 4.320 nan 0.000 0.218 85 A C 1.596 179.080 177.584 -0.165 0.000 1.181 85 A CA 3.146 55.083 52.037 -0.166 0.000 0.627 85 A CB -0.713 18.240 19.000 -0.078 0.000 0.818 85 A HN 0.099 8.062 8.150 -0.311 0.000 0.445 86 Y N -0.106 119.992 120.300 -0.337 0.000 2.030 86 Y HA -0.532 nan 4.550 nan 0.000 0.274 86 Y C 1.908 177.597 175.900 -0.352 0.000 1.153 86 Y CA 4.395 62.292 58.100 -0.337 0.000 1.115 86 Y CB 0.159 38.306 38.460 -0.522 0.000 0.969 86 Y HN -0.283 7.873 8.280 -0.206 0.000 0.488 87 Y N -4.445 115.784 120.300 -0.119 0.000 2.497 87 Y HA -0.373 nan 4.550 nan 0.000 0.292 87 Y C 2.530 178.229 175.900 -0.337 0.000 1.137 87 Y CA 3.056 61.023 58.100 -0.220 0.000 1.285 87 Y CB -1.020 37.304 38.460 -0.227 0.000 0.991 87 Y HN 0.119 8.309 8.280 -0.150 0.000 0.556 88 S N 0.815 116.372 115.700 -0.238 0.000 2.419 88 S HA -0.328 nan 4.470 nan 0.000 0.233 88 S C 1.161 175.593 174.600 -0.280 0.000 1.016 88 S CA 4.413 62.464 58.200 -0.248 0.000 0.974 88 S CB -0.625 62.457 63.200 -0.196 0.000 0.786 88 S HN 0.064 8.205 8.310 -0.239 0.026 0.492 89 K N -0.791 119.349 120.400 -0.433 0.000 2.276 89 K HA 0.032 nan 4.320 nan 0.000 0.198 89 K C 0.553 176.642 176.600 -0.851 0.000 1.052 89 K CA 0.960 56.859 56.287 -0.647 0.000 0.984 89 K CB 1.239 33.293 32.500 -0.743 0.000 0.836 89 K HN -0.336 7.491 8.250 -0.444 0.156 0.490 90 H N -1.405 117.427 119.070 -0.398 0.000 2.667 90 H HA 0.217 nan 4.556 nan 0.000 0.353 90 H C -0.794 174.436 175.328 -0.163 0.000 1.072 90 H CA -1.209 54.634 56.048 -0.341 0.000 1.214 90 H CB 2.008 31.431 29.762 -0.565 0.000 1.600 90 H HN -0.321 7.559 8.280 -0.666 0.000 0.527 91 A N 3.621 126.454 122.820 0.022 0.000 1.877 91 A HA -0.206 nan 4.320 nan 0.000 0.216 91 A C -0.305 177.408 177.584 0.215 0.000 1.186 91 A CA 1.810 53.888 52.037 0.068 0.000 0.620 91 A CB 0.217 19.207 19.000 -0.016 0.000 0.822 91 A HN 0.549 8.691 8.150 -0.013 0.000 0.443 92 D N -4.179 116.328 120.400 0.178 0.000 2.740 92 D HA -0.327 nan 4.640 nan 0.000 0.231 92 D C 0.114 176.545 176.300 0.219 0.000 1.194 92 D CA 0.602 54.732 54.000 0.217 0.000 0.673 92 D CB -1.002 39.984 40.800 0.310 0.000 0.995 92 D HN 0.096 8.534 8.370 0.113 0.000 0.411 93 G N -3.201 105.672 108.800 0.121 0.000 2.253 93 G HA2 -0.360 nan 3.960 nan 0.000 0.251 93 G HA3 -0.360 nan 3.960 nan 0.000 0.251 93 G C -0.103 174.823 174.900 0.044 0.000 0.998 93 G CA 0.069 45.225 45.100 0.094 0.000 0.621 93 G HN -0.096 8.252 8.290 0.096 0.000 0.524 94 L N -0.624 120.558 121.223 -0.068 0.000 2.479 94 L HA -0.147 nan 4.340 nan 0.000 0.270 94 L C 1.017 177.899 176.870 0.021 0.000 1.236 94 L CA 0.057 54.763 54.840 -0.224 0.000 0.823 94 L CB 0.374 42.142 42.059 -0.485 0.000 1.098 94 L HN -0.385 7.679 8.230 0.003 0.167 0.500 95 C N -3.108 116.285 119.300 0.155 0.000 2.410 95 C HA -0.241 nan 4.460 nan 0.000 0.281 95 C C -0.560 174.545 174.990 0.193 0.000 1.318 95 C CA 0.564 59.689 59.018 0.178 0.000 1.776 95 C CB -0.167 27.694 27.740 0.202 0.000 1.942 95 C HN 0.041 8.446 8.230 0.292 0.000 0.508 96 H N -1.559 117.523 119.070 0.020 0.000 3.094 96 H HA 0.132 nan 4.556 nan 0.000 0.335 96 H C -1.942 173.366 175.328 -0.033 0.000 1.254 96 H CA -1.019 55.035 56.048 0.009 0.000 1.240 96 H CB 2.087 31.867 29.762 0.030 0.000 1.936 96 H HN -0.750 7.563 8.280 0.121 0.040 0.536 97 R N 2.817 123.149 120.500 -0.279 0.000 2.585 97 R HA -0.143 nan 4.340 nan 0.000 0.275 97 R C -0.320 175.987 176.300 0.012 0.000 1.018 97 R CA 0.396 56.405 56.100 -0.151 0.000 1.072 97 R CB 0.321 30.471 30.300 -0.251 0.000 0.953 97 R HN 0.093 7.930 8.270 -0.722 0.000 0.419 98 L N 7.231 128.375 121.223 -0.132 0.000 2.499 98 L HA -0.154 nan 4.340 nan 0.000 0.273 98 L C 0.101 176.961 176.870 -0.016 0.000 1.195 98 L CA 1.272 55.969 54.840 -0.239 0.000 0.882 98 L CB -0.533 41.056 42.059 -0.783 0.000 1.133 98 L HN 0.039 8.068 8.230 -0.168 0.100 0.483 99 T N 1.721 116.401 114.554 0.210 0.000 2.638 99 T HA 0.187 nan 4.350 nan 0.000 0.169 99 T C 0.038 174.936 174.700 0.330 0.000 0.790 99 T CA -1.047 61.190 62.100 0.230 0.000 1.151 99 T CB 1.254 70.233 68.868 0.185 0.000 2.581 99 T HN 0.552 8.852 8.240 0.293 0.115 0.391 100 N N 2.861 121.702 118.700 0.234 0.000 2.518 100 N HA 0.116 nan 4.740 nan 0.000 0.266 100 N C -0.091 175.435 175.510 0.026 0.000 1.196 100 N CA -0.059 53.079 53.050 0.147 0.000 0.947 100 N CB 0.900 39.426 38.487 0.065 0.000 1.098 100 N HN 0.155 8.649 8.380 0.191 0.000 0.450 101 V N -3.224 116.623 119.914 -0.112 0.000 2.811 101 V HA 0.409 nan 4.120 nan 0.000 0.302 101 V C 0.146 176.113 176.094 -0.212 0.000 1.063 101 V CA -1.404 60.617 62.300 -0.465 0.000 1.088 101 V CB 0.548 32.209 31.823 -0.271 0.000 0.982 101 V HN -0.192 8.008 8.190 0.017 0.000 0.485 102 C N 8.206 127.365 119.300 -0.236 0.000 2.648 102 C HA 0.267 nan 4.460 nan 0.000 0.415 102 C C -1.117 173.943 174.990 0.116 0.000 1.366 102 C CA -1.521 57.447 59.018 -0.084 0.000 1.756 102 C CB -1.002 26.585 27.740 -0.255 0.000 2.549 102 C HN 0.461 8.428 8.230 -0.437 0.000 0.597 103 P HA 0.120 nan 4.420 nan 0.000 0.281 103 P C -1.859 175.525 177.300 0.139 0.000 1.249 103 P CA 0.331 63.486 63.100 0.092 0.000 0.810 103 P CB 0.890 32.614 31.700 0.039 0.000 1.008 104 T N 0.000 114.618 114.554 0.107 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.153 62.100 0.089 0.000 1.349 104 T CB 0.000 68.933 68.868 0.108 0.000 0.612 104 T HN 0.000 8.278 8.240 0.063 0.000 0.658