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 1kib_1_G DATA FIRST_RESID 1 DATA SEQUENCE GDVAAGASVF SANCAACHMG GRNVIVANKT LSKSDLAKYL KGFDDDAVAA DATA SEQUENCE VAYQVTNGKN AMPGFNGRLS PKQIEDVAAY VVDQAEKGW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 D N 1.271 121.683 120.400 0.020 0.000 2.137 2 D HA -0.129 4.509 4.640 -0.003 0.000 0.193 2 D C 2.701 179.028 176.300 0.044 0.000 0.993 2 D CA 2.207 56.224 54.000 0.027 0.000 0.846 2 D CB -0.309 40.505 40.800 0.023 0.000 0.990 2 D HN 0.164 nan 8.370 nan 0.000 0.448 3 V N 1.511 121.457 119.914 0.052 0.000 2.307 3 V HA -0.185 3.934 4.120 -0.003 0.000 0.245 3 V C 2.715 178.878 176.094 0.114 0.000 1.045 3 V CA 1.969 64.327 62.300 0.097 0.000 1.024 3 V CB -1.085 30.776 31.823 0.062 0.000 0.651 3 V HN 0.332 nan 8.190 nan 0.000 0.449 4 A N 0.110 122.968 122.820 0.062 0.000 1.940 4 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 4 A C 2.357 179.943 177.584 0.002 0.000 1.176 4 A CA 2.246 54.307 52.037 0.041 0.000 0.631 4 A CB -0.674 18.340 19.000 0.024 0.000 0.814 4 A HN 0.596 nan 8.150 nan 0.000 0.446 5 A N -0.797 122.023 122.820 -0.000 0.000 1.970 5 A HA 0.280 4.598 4.320 -0.003 0.000 0.216 5 A C 2.341 179.894 177.584 -0.052 0.000 1.170 5 A CA 1.430 53.455 52.037 -0.020 0.000 0.645 5 A CB -1.166 17.831 19.000 -0.004 0.000 0.816 5 A HN 0.709 nan 8.150 nan 0.000 0.447 6 G N -0.110 108.668 108.800 -0.037 0.000 2.450 6 G HA2 -0.031 3.928 3.960 -0.003 0.000 0.220 6 G HA3 -0.031 3.928 3.960 -0.003 0.000 0.220 6 G C 1.657 176.343 174.900 -0.357 0.000 1.130 6 G CA 1.374 46.432 45.100 -0.071 0.000 0.760 6 G HN 0.731 nan 8.290 nan 0.000 0.557 7 A N 0.909 123.420 122.820 -0.515 0.000 1.902 7 A HA -0.006 4.313 4.320 -0.003 0.000 0.217 7 A C 2.730 180.118 177.584 -0.326 0.000 1.181 7 A CA 2.280 53.824 52.037 -0.820 0.000 0.623 7 A CB -0.620 18.180 19.000 -0.333 0.000 0.818 7 A HN 0.330 nan 8.150 nan 0.000 0.443 8 S N -0.203 115.401 115.700 -0.160 0.000 2.348 8 S HA -0.146 4.323 4.470 -0.003 0.000 0.221 8 S C 1.916 176.483 174.600 -0.056 0.000 1.033 8 S CA 1.492 59.650 58.200 -0.069 0.000 1.010 8 S CB -0.732 62.443 63.200 -0.042 0.000 0.891 8 S HN 0.356 nan 8.310 nan 0.000 0.442 9 V N 1.533 121.405 119.914 -0.069 0.000 2.282 9 V HA -0.223 3.896 4.120 -0.003 0.000 0.249 9 V C 1.924 177.976 176.094 -0.070 0.000 1.057 9 V CA 2.061 64.325 62.300 -0.061 0.000 1.032 9 V CB -0.873 30.915 31.823 -0.059 0.000 0.645 9 V HN 0.430 nan 8.190 nan 0.000 0.447 10 F N 2.003 121.824 119.950 -0.215 0.000 2.069 10 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 10 F C 2.801 178.561 175.800 -0.066 0.000 1.113 10 F CA 2.018 59.926 58.000 -0.153 0.000 1.214 10 F CB -0.462 38.386 39.000 -0.253 0.000 0.978 10 F HN 0.260 nan 8.300 nan 0.000 0.474 11 S N 0.409 116.206 115.700 0.161 0.000 2.368 11 S HA -0.150 4.319 4.470 -0.003 0.000 0.225 11 S C 2.229 176.828 174.600 -0.001 0.000 1.030 11 S CA 0.879 59.152 58.200 0.121 0.000 0.999 11 S CB -1.262 62.007 63.200 0.115 0.000 0.844 11 S HN 0.417 nan 8.310 nan 0.000 0.459 12 A N 2.120 124.929 122.820 -0.019 0.000 2.015 12 A HA 0.057 4.375 4.320 -0.003 0.000 0.219 12 A C 1.830 179.394 177.584 -0.034 0.000 1.163 12 A CA 1.550 53.575 52.037 -0.020 0.000 0.646 12 A CB -0.565 18.428 19.000 -0.011 0.000 0.806 12 A HN 0.695 nan 8.150 nan 0.000 0.448 13 N N -2.896 115.744 118.700 -0.101 0.000 2.297 13 N HA 0.086 4.824 4.740 -0.003 0.000 0.208 13 N C 0.928 176.323 175.510 -0.192 0.000 1.176 13 N CA 0.751 53.750 53.050 -0.085 0.000 0.882 13 N CB 0.571 38.992 38.487 -0.111 0.000 1.134 13 N HN 0.428 nan 8.380 nan 0.000 0.489 14 C N -0.412 118.610 119.300 -0.464 0.000 2.800 14 C HA 0.475 4.933 4.460 -0.003 0.000 0.379 14 C C 2.598 177.264 174.990 -0.541 0.000 1.304 14 C CA -0.173 58.471 59.018 -0.623 0.000 1.960 14 C CB -0.598 26.426 27.740 -1.193 0.000 2.599 14 C HN 0.431 nan 8.230 nan 0.000 0.578 15 A N 1.610 124.123 122.820 -0.512 0.000 2.084 15 A HA 0.008 4.326 4.320 -0.003 0.000 0.221 15 A C 2.302 179.861 177.584 -0.042 0.000 1.161 15 A CA 2.062 54.057 52.037 -0.070 0.000 0.653 15 A CB -0.735 18.338 19.000 0.122 0.000 0.802 15 A HN 0.627 nan 8.150 nan 0.000 0.457 16 A N -1.167 121.603 122.820 -0.083 0.000 1.917 16 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 16 A C 2.110 179.633 177.584 -0.101 0.000 1.182 16 A CA 1.963 53.961 52.037 -0.065 0.000 0.633 16 A CB -0.969 17.998 19.000 -0.055 0.000 0.819 16 A HN 0.742 nan 8.150 nan 0.000 0.448 17 C N -2.544 116.649 119.300 -0.178 0.000 3.230 17 C HA 0.318 4.777 4.460 -0.003 0.000 0.300 17 C C 0.994 175.723 174.990 -0.434 0.000 1.292 17 C CA -0.364 58.464 59.018 -0.317 0.000 1.707 17 C CB -0.842 26.638 27.740 -0.433 0.000 2.181 17 C HN 0.628 nan 8.230 nan 0.000 0.655 18 H N 0.028 119.058 119.070 -0.066 0.000 2.505 18 H HA 0.286 4.840 4.556 -0.002 0.000 0.260 18 H C 0.125 175.485 175.328 0.054 0.000 1.168 18 H CA -0.179 55.852 56.048 -0.028 0.000 0.945 18 H CB -0.120 29.660 29.762 0.030 0.000 1.800 18 H HN 0.436 nan 8.280 nan 0.000 0.586 19 M N 0.474 120.134 119.600 0.099 0.000 2.269 19 M HA 0.142 4.620 4.480 -0.003 0.000 0.350 19 M C 1.015 177.335 176.300 0.034 0.000 1.429 19 M CA 1.302 56.675 55.300 0.123 0.000 1.063 19 M CB 0.256 32.897 32.600 0.068 0.000 1.841 19 M HN 0.679 nan 8.290 nan 0.000 0.455 20 G N 2.962 111.793 108.800 0.050 0.000 2.155 20 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.257 20 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.257 20 G C 0.767 175.420 174.900 -0.411 0.000 0.983 20 G CA 0.462 45.541 45.100 -0.035 0.000 0.676 20 G HN 1.842 nan 8.290 nan 0.000 0.528 21 G N -1.500 106.828 108.800 -0.788 0.000 2.148 21 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.254 21 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.254 21 G C 0.598 175.100 174.900 -0.663 0.000 0.981 21 G CA 1.371 45.545 45.100 -1.543 0.000 0.670 21 G HN 1.089 nan 8.290 nan 0.000 0.528 22 R N -0.660 119.667 120.500 -0.289 0.000 2.519 22 R HA 0.642 4.981 4.340 -0.003 0.000 0.244 22 R C 0.046 176.345 176.300 -0.003 0.000 1.241 22 R CA -0.604 55.419 56.100 -0.129 0.000 1.120 22 R CB 0.315 30.561 30.300 -0.090 0.000 1.333 22 R HN 0.116 nan 8.270 nan 0.000 0.587 23 N N 0.076 118.759 118.700 -0.028 0.000 2.577 23 N HA 0.089 4.827 4.740 -0.003 0.000 0.275 23 N C 0.052 175.501 175.510 -0.102 0.000 1.091 23 N CA -0.102 52.914 53.050 -0.058 0.000 0.843 23 N CB 1.771 40.255 38.487 -0.005 0.000 1.295 23 N HN 0.321 nan 8.380 nan 0.000 0.530 24 V N 3.102 122.930 119.914 -0.142 0.000 2.759 24 V HA -0.126 3.993 4.120 -0.003 0.000 0.256 24 V C 1.727 177.761 176.094 -0.100 0.000 1.080 24 V CA 1.100 63.335 62.300 -0.108 0.000 1.101 24 V CB -0.321 31.436 31.823 -0.110 0.000 0.698 24 V HN 0.566 nan 8.190 nan 0.000 0.477 25 I N -0.821 119.677 120.570 -0.120 0.000 2.594 25 I HA 0.044 4.212 4.170 -0.003 0.000 0.237 25 I C 0.910 176.981 176.117 -0.076 0.000 1.071 25 I CA 1.040 62.285 61.300 -0.093 0.000 1.427 25 I CB -0.094 37.846 38.000 -0.099 0.000 1.218 25 I HN -0.036 nan 8.210 nan 0.000 0.444 26 V N 2.072 121.937 119.914 -0.080 0.000 2.240 26 V HA 0.437 4.555 4.120 -0.003 0.000 0.265 26 V C 1.306 177.351 176.094 -0.082 0.000 1.073 26 V CA -0.130 62.123 62.300 -0.079 0.000 0.857 26 V CB -0.079 31.690 31.823 -0.090 0.000 1.114 26 V HN 0.400 nan 8.190 nan 0.000 0.469 27 A N 4.918 127.698 122.820 -0.067 0.000 1.899 27 A HA -0.302 4.017 4.320 -0.003 0.000 0.230 27 A C 1.976 179.527 177.584 -0.055 0.000 1.593 27 A CA 2.849 54.854 52.037 -0.054 0.000 0.728 27 A CB -0.641 18.335 19.000 -0.040 0.000 0.848 27 A HN 0.894 nan 8.150 nan 0.000 0.490 28 N N -0.864 117.792 118.700 -0.073 0.000 2.521 28 N HA -0.047 4.691 4.740 -0.003 0.000 0.188 28 N C -0.206 175.211 175.510 -0.154 0.000 1.146 28 N CA 0.577 53.585 53.050 -0.070 0.000 0.893 28 N CB 0.002 38.462 38.487 -0.046 0.000 0.975 28 N HN 0.399 nan 8.380 nan 0.000 0.451 29 K N 1.937 122.221 120.400 -0.193 0.000 2.598 29 K HA 0.124 4.442 4.320 -0.003 0.000 0.226 29 K C 0.415 176.994 176.600 -0.036 0.000 1.156 29 K CA -0.123 56.032 56.287 -0.220 0.000 1.122 29 K CB 0.573 32.924 32.500 -0.249 0.000 1.739 29 K HN 0.322 nan 8.250 nan 0.000 0.472 30 T N -2.623 111.931 114.554 0.000 0.000 2.814 30 T HA 0.371 4.720 4.350 -0.003 0.000 0.284 30 T C 0.991 175.672 174.700 -0.032 0.000 0.998 30 T CA -0.717 61.377 62.100 -0.010 0.000 0.935 30 T CB 0.664 69.507 68.868 -0.041 0.000 1.167 30 T HN 0.295 nan 8.240 nan 0.000 0.545 31 L N 1.599 122.757 121.223 -0.107 0.000 2.912 31 L HA 0.278 4.617 4.340 -0.003 0.000 0.240 31 L C 0.783 177.764 176.870 0.185 0.000 1.262 31 L CA -0.613 54.212 54.840 -0.026 0.000 1.058 31 L CB -0.534 41.487 42.059 -0.064 0.000 1.383 31 L HN 0.709 nan 8.230 nan 0.000 0.512 32 S N -1.752 114.007 115.700 0.098 0.000 2.585 32 S HA 0.223 4.692 4.470 -0.003 0.000 0.277 32 S C 1.016 175.663 174.600 0.078 0.000 1.241 32 S CA -0.789 57.515 58.200 0.173 0.000 1.041 32 S CB 2.381 65.645 63.200 0.107 0.000 0.987 32 S HN 0.212 nan 8.310 nan 0.000 0.512 33 K N 1.610 122.069 120.400 0.098 0.000 2.059 33 K HA -0.198 4.121 4.320 -0.003 0.000 0.212 33 K C 2.158 178.770 176.600 0.020 0.000 1.050 33 K CA 2.073 58.404 56.287 0.072 0.000 0.927 33 K CB -0.667 31.918 32.500 0.141 0.000 0.714 33 K HN 0.775 nan 8.250 nan 0.000 0.447 34 S N 1.397 117.120 115.700 0.040 0.000 2.368 34 S HA -0.206 4.263 4.470 -0.003 0.000 0.226 34 S C 1.485 176.071 174.600 -0.023 0.000 1.044 34 S CA 1.966 60.177 58.200 0.019 0.000 1.062 34 S CB -0.530 62.689 63.200 0.032 0.000 0.931 34 S HN 0.383 nan 8.310 nan 0.000 0.440 35 D N 0.926 121.329 120.400 0.005 0.000 2.120 35 D HA 0.072 4.710 4.640 -0.003 0.000 0.202 35 D C 1.911 178.205 176.300 -0.010 0.000 0.972 35 D CA 0.342 54.384 54.000 0.069 0.000 0.837 35 D CB -0.510 40.400 40.800 0.183 0.000 0.989 35 D HN 0.098 nan 8.370 nan 0.000 0.469 36 L N 1.118 122.237 121.223 -0.174 0.000 2.043 36 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 36 L C 2.279 178.800 176.870 -0.581 0.000 1.075 36 L CA 1.417 55.959 54.840 -0.498 0.000 0.752 36 L CB -1.104 40.392 42.059 -0.939 0.000 0.891 36 L HN -0.028 nan 8.230 nan 0.000 0.432 37 A N -1.223 121.391 122.820 -0.342 0.000 1.873 37 A HA -0.241 4.078 4.320 -0.003 0.000 0.215 37 A C 2.448 180.014 177.584 -0.031 0.000 1.186 37 A CA 1.805 53.886 52.037 0.072 0.000 0.616 37 A CB -0.453 18.658 19.000 0.184 0.000 0.823 37 A HN 0.379 nan 8.150 nan 0.000 0.442 38 K N -1.580 118.711 120.400 -0.180 0.000 2.002 38 K HA -0.169 4.149 4.320 -0.003 0.000 0.209 38 K C 1.632 177.971 176.600 -0.434 0.000 1.048 38 K CA 2.077 58.126 56.287 -0.397 0.000 0.930 38 K CB -0.268 31.806 32.500 -0.711 0.000 0.714 38 K HN 0.632 nan 8.250 nan 0.000 0.438 39 Y N -0.178 120.113 120.300 -0.015 0.000 2.507 39 Y HA 0.217 4.766 4.550 -0.002 0.000 0.263 39 Y C 0.611 176.518 175.900 0.012 0.000 1.093 39 Y CA -0.517 57.583 58.100 -0.001 0.000 1.285 39 Y CB 0.451 38.907 38.460 -0.006 0.000 1.115 39 Y HN -0.080 nan 8.280 nan 0.000 0.533 40 L N 2.415 123.707 121.223 0.116 0.000 2.319 40 L HA 0.166 4.505 4.340 -0.003 0.000 0.280 40 L C -0.194 176.765 176.870 0.148 0.000 1.099 40 L CA -0.556 54.354 54.840 0.117 0.000 0.828 40 L CB 0.498 42.588 42.059 0.051 0.000 1.150 40 L HN -0.053 nan 8.230 nan 0.000 0.442 41 K N 3.307 123.791 120.400 0.140 0.000 2.383 41 K HA 0.179 4.498 4.320 -0.003 0.000 0.286 41 K C 0.849 177.506 176.600 0.096 0.000 1.051 41 K CA 0.573 56.922 56.287 0.103 0.000 0.974 41 K CB 0.651 33.197 32.500 0.077 0.000 0.968 41 K HN 0.892 nan 8.250 nan 0.000 0.475 42 G N 3.069 111.919 108.800 0.083 0.000 2.143 42 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.248 42 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.248 42 G C 0.607 175.565 174.900 0.097 0.000 0.991 42 G CA 0.227 45.360 45.100 0.055 0.000 0.689 42 G HN 0.607 nan 8.290 nan 0.000 0.522 43 F N 1.191 121.149 119.950 0.013 0.000 2.216 43 F HA 0.043 4.569 4.527 -0.002 0.000 0.300 43 F C 1.956 177.760 175.800 0.006 0.000 1.085 43 F CA 2.019 60.030 58.000 0.019 0.000 1.326 43 F CB 0.086 39.104 39.000 0.030 0.000 1.027 43 F HN 0.185 nan 8.300 nan 0.000 0.497 44 D N -0.001 120.336 120.400 -0.104 0.000 2.224 44 D HA -0.129 4.509 4.640 -0.003 0.000 0.205 44 D C 1.826 178.022 176.300 -0.175 0.000 0.965 44 D CA 1.038 54.927 54.000 -0.185 0.000 0.852 44 D CB -0.180 40.589 40.800 -0.052 0.000 0.947 44 D HN 0.393 nan 8.370 nan 0.000 0.494 45 D N 0.063 120.395 120.400 -0.114 0.000 2.084 45 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 45 D C 0.378 176.612 176.300 -0.109 0.000 0.981 45 D CA 0.937 54.883 54.000 -0.089 0.000 0.841 45 D CB 0.285 41.053 40.800 -0.054 0.000 0.997 45 D HN 0.079 nan 8.370 nan 0.000 0.454 46 D N -0.738 119.599 120.400 -0.104 0.000 2.358 46 D HA 0.362 5.001 4.640 -0.003 0.000 0.253 46 D C 0.513 176.757 176.300 -0.094 0.000 1.288 46 D CA -0.338 53.607 54.000 -0.093 0.000 0.950 46 D CB 1.372 42.147 40.800 -0.041 0.000 1.197 46 D HN -0.056 nan 8.370 nan 0.000 0.550 47 A N 2.832 125.523 122.820 -0.215 0.000 1.859 47 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 47 A C 2.166 179.804 177.584 0.091 0.000 1.209 47 A CA 2.036 53.954 52.037 -0.199 0.000 0.639 47 A CB -0.758 18.035 19.000 -0.344 0.000 0.835 47 A HN 0.449 nan 8.150 nan 0.000 0.450 48 V N -0.077 119.867 119.914 0.050 0.000 2.231 48 V HA -0.339 3.780 4.120 -0.003 0.000 0.250 48 V C 3.085 179.242 176.094 0.106 0.000 1.058 48 V CA 2.525 64.876 62.300 0.086 0.000 1.022 48 V CB -1.594 30.258 31.823 0.048 0.000 0.640 48 V HN 0.711 nan 8.190 nan 0.000 0.445 49 A N -0.013 122.853 122.820 0.077 0.000 1.884 49 A HA -0.260 4.058 4.320 -0.003 0.000 0.219 49 A C 2.459 180.129 177.584 0.143 0.000 1.197 49 A CA 2.957 55.049 52.037 0.092 0.000 0.637 49 A CB -1.122 17.907 19.000 0.049 0.000 0.827 49 A HN 0.698 nan 8.150 nan 0.000 0.450 50 A N -0.649 122.256 122.820 0.141 0.000 1.859 50 A HA -0.114 4.205 4.320 -0.003 0.000 0.217 50 A C 2.278 180.010 177.584 0.246 0.000 1.198 50 A CA 2.378 54.532 52.037 0.195 0.000 0.629 50 A CB -1.281 17.869 19.000 0.249 0.000 0.830 50 A HN 0.578 nan 8.150 nan 0.000 0.446 51 V N -0.109 119.945 119.914 0.233 0.000 2.255 51 V HA -0.284 3.835 4.120 -0.003 0.000 0.247 51 V C 3.075 179.268 176.094 0.165 0.000 1.051 51 V CA 2.199 64.613 62.300 0.190 0.000 1.018 51 V CB -1.563 30.370 31.823 0.183 0.000 0.641 51 V HN 0.669 nan 8.190 nan 0.000 0.445 52 A N -0.793 122.122 122.820 0.158 0.000 1.892 52 A HA -0.328 3.990 4.320 -0.003 0.000 0.218 52 A C 2.183 179.858 177.584 0.152 0.000 1.188 52 A CA 2.467 54.584 52.037 0.133 0.000 0.631 52 A CB -0.929 18.145 19.000 0.123 0.000 0.822 52 A HN 0.663 nan 8.150 nan 0.000 0.447 53 Y N 0.300 120.644 120.300 0.073 0.000 2.128 53 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 53 Y C 2.633 178.580 175.900 0.079 0.000 1.154 53 Y CA 2.582 60.724 58.100 0.071 0.000 1.149 53 Y CB -0.589 37.912 38.460 0.068 0.000 0.976 53 Y HN 0.477 nan 8.280 nan 0.000 0.505 54 Q N -0.130 119.756 119.800 0.143 0.000 2.030 54 Q HA -0.176 4.162 4.340 -0.003 0.000 0.204 54 Q C 2.147 178.167 176.000 0.033 0.000 0.986 54 Q CA 2.845 58.690 55.803 0.069 0.000 0.843 54 Q CB -0.638 28.177 28.738 0.128 0.000 0.904 54 Q HN 0.386 nan 8.270 nan 0.000 0.420 55 V N 0.335 120.285 119.914 0.061 0.000 2.332 55 V HA -0.314 3.805 4.120 -0.003 0.000 0.248 55 V C 2.233 178.403 176.094 0.127 0.000 1.055 55 V CA 2.232 64.580 62.300 0.080 0.000 1.038 55 V CB -1.154 30.669 31.823 0.001 0.000 0.651 55 V HN 0.532 nan 8.190 nan 0.000 0.450 56 T N 0.384 114.955 114.554 0.028 0.000 2.737 56 T HA -0.121 4.227 4.350 -0.003 0.000 0.265 56 T C 1.597 176.267 174.700 -0.050 0.000 1.038 56 T CA 1.635 63.736 62.100 0.002 0.000 1.144 56 T CB -0.282 68.556 68.868 -0.051 0.000 0.866 56 T HN 0.526 nan 8.240 nan 0.000 0.434 57 N N 0.602 119.200 118.700 -0.170 0.000 2.325 57 N HA 0.248 4.987 4.740 -0.003 0.000 0.182 57 N C 1.198 176.659 175.510 -0.082 0.000 1.088 57 N CA 0.641 53.586 53.050 -0.174 0.000 0.879 57 N CB 0.561 38.838 38.487 -0.350 0.000 0.983 57 N HN 0.524 nan 8.380 nan 0.000 0.471 58 G N 1.687 110.475 108.800 -0.020 0.000 2.796 58 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.226 58 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.226 58 G C -0.589 174.318 174.900 0.012 0.000 1.381 58 G CA -0.109 45.007 45.100 0.026 0.000 0.867 58 G HN 0.427 nan 8.290 nan 0.000 0.552 59 K N 0.142 120.558 120.400 0.026 0.000 2.577 59 K HA 0.353 4.672 4.320 -0.003 0.000 0.267 59 K C 0.718 177.330 176.600 0.020 0.000 0.979 59 K CA 0.064 56.368 56.287 0.028 0.000 0.942 59 K CB 0.210 32.740 32.500 0.050 0.000 1.343 59 K HN 1.106 nan 8.250 nan 0.000 0.436 60 N N 1.278 119.984 118.700 0.010 0.000 1.188 60 N HA -0.349 4.390 4.740 -0.003 0.000 0.128 60 N C 0.972 176.476 175.510 -0.009 0.000 0.759 60 N CA 2.183 55.233 53.050 -0.000 0.000 0.905 60 N CB -1.459 37.027 38.487 -0.002 0.000 1.156 60 N HN 0.710 nan 8.380 nan 0.000 0.553 61 A N 0.702 123.513 122.820 -0.014 0.000 2.070 61 A HA 0.009 4.327 4.320 -0.003 0.000 0.220 61 A C 1.332 178.906 177.584 -0.018 0.000 1.159 61 A CA 1.243 53.266 52.037 -0.023 0.000 0.656 61 A CB -0.246 18.735 19.000 -0.032 0.000 0.800 61 A HN 0.501 nan 8.150 nan 0.000 0.453 62 M N 2.119 121.723 119.600 0.007 0.000 2.146 62 M HA 0.259 4.738 4.480 -0.003 0.000 0.352 62 M C -2.398 173.915 176.300 0.021 0.000 1.343 62 M CA -2.355 52.969 55.300 0.040 0.000 1.115 62 M CB 1.238 33.900 32.600 0.103 0.000 1.657 62 M HN 0.007 nan 8.290 nan 0.000 0.471 63 P HA 0.259 nan 4.420 nan 0.000 0.274 63 P C -0.427 176.814 177.300 -0.099 0.000 1.246 63 P CA -0.234 62.794 63.100 -0.121 0.000 0.795 63 P CB 0.696 32.246 31.700 -0.251 0.000 1.006 64 G N -0.278 108.443 108.800 -0.132 0.000 2.488 64 G HA2 0.461 4.419 3.960 -0.003 0.000 0.318 64 G HA3 0.461 4.419 3.960 -0.003 0.000 0.318 64 G C -0.750 174.055 174.900 -0.158 0.000 1.188 64 G CA -0.546 44.548 45.100 -0.009 0.000 0.944 64 G HN 0.337 nan 8.290 nan 0.000 0.495 65 F N -0.109 119.821 119.950 -0.033 0.000 2.735 65 F HA 0.220 4.745 4.527 -0.003 0.000 0.304 65 F C 1.797 177.583 175.800 -0.022 0.000 1.119 65 F CA -0.936 57.049 58.000 -0.024 0.000 1.280 65 F CB 0.102 39.091 39.000 -0.017 0.000 0.994 65 F HN 0.480 nan 8.300 nan 0.000 0.520 66 N N 1.302 120.052 118.700 0.083 0.000 2.036 66 N HA -0.207 4.531 4.740 -0.003 0.000 0.199 66 N C 2.278 177.811 175.510 0.038 0.000 1.036 66 N CA 2.332 55.409 53.050 0.046 0.000 0.870 66 N CB -0.391 38.099 38.487 0.005 0.000 1.055 66 N HN 0.331 nan 8.380 nan 0.000 0.436 67 G N -0.672 108.135 108.800 0.012 0.000 2.426 67 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.214 67 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.214 67 G C 1.620 176.535 174.900 0.024 0.000 1.156 67 G CA 0.205 45.310 45.100 0.008 0.000 0.802 67 G HN 0.268 nan 8.290 nan 0.000 0.534 68 R N -1.095 119.426 120.500 0.034 0.000 2.081 68 R HA 0.068 4.407 4.340 -0.003 0.000 0.235 68 R C 0.066 176.426 176.300 0.101 0.000 1.131 68 R CA 0.385 56.524 56.100 0.065 0.000 0.960 68 R CB -0.274 30.072 30.300 0.076 0.000 0.856 68 R HN 0.205 nan 8.270 nan 0.000 0.436 69 L N 0.503 121.808 121.223 0.136 0.000 2.331 69 L HA 0.196 4.534 4.340 -0.003 0.000 0.275 69 L C 0.196 177.105 176.870 0.065 0.000 1.022 69 L CA -0.331 54.569 54.840 0.099 0.000 0.812 69 L CB 1.696 43.818 42.059 0.105 0.000 1.257 69 L HN 0.063 nan 8.230 nan 0.000 0.435 70 S N 1.974 117.701 115.700 0.045 0.000 2.592 70 S HA 0.368 4.836 4.470 -0.003 0.000 0.271 70 S C -1.969 172.653 174.600 0.037 0.000 1.326 70 S CA -0.961 57.260 58.200 0.036 0.000 1.024 70 S CB 0.700 63.916 63.200 0.027 0.000 0.921 70 S HN 0.506 nan 8.310 nan 0.000 0.527 71 P HA -0.175 nan 4.420 nan 0.000 0.217 71 P C 1.472 178.793 177.300 0.035 0.000 1.151 71 P CA 1.294 64.416 63.100 0.038 0.000 0.849 71 P CB 0.100 31.822 31.700 0.035 0.000 0.787 72 K N -0.147 120.270 120.400 0.029 0.000 2.002 72 K HA -0.203 4.116 4.320 -0.003 0.000 0.209 72 K C 2.205 178.819 176.600 0.025 0.000 1.048 72 K CA 1.622 57.925 56.287 0.026 0.000 0.930 72 K CB -0.391 32.122 32.500 0.021 0.000 0.714 72 K HN 0.131 nan 8.250 nan 0.000 0.438 73 Q N 0.296 120.108 119.800 0.021 0.000 2.135 73 Q HA -0.157 4.182 4.340 -0.003 0.000 0.204 73 Q C 2.112 178.119 176.000 0.010 0.000 0.981 73 Q CA 1.625 57.436 55.803 0.013 0.000 0.856 73 Q CB -0.092 28.653 28.738 0.012 0.000 0.902 73 Q HN 0.413 nan 8.270 nan 0.000 0.425 74 I N 0.252 120.834 120.570 0.019 0.000 2.252 74 I HA -0.223 3.946 4.170 -0.003 0.000 0.245 74 I C 2.201 178.342 176.117 0.039 0.000 1.102 74 I CA 0.958 62.270 61.300 0.019 0.000 1.385 74 I CB -0.378 37.643 38.000 0.035 0.000 1.064 74 I HN 0.233 nan 8.210 nan 0.000 0.414 75 E N 1.151 121.377 120.200 0.044 0.000 2.023 75 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 75 E C 1.785 178.419 176.600 0.056 0.000 1.003 75 E CA 1.674 58.105 56.400 0.051 0.000 0.809 75 E CB -0.138 29.588 29.700 0.042 0.000 0.755 75 E HN 0.430 nan 8.360 nan 0.000 0.449 76 D N 0.426 120.854 120.400 0.046 0.000 2.126 76 D HA -0.170 4.468 4.640 -0.003 0.000 0.190 76 D C 1.969 178.319 176.300 0.084 0.000 1.001 76 D CA 0.906 54.937 54.000 0.052 0.000 0.841 76 D CB -0.595 40.223 40.800 0.029 0.000 0.949 76 D HN 0.034 nan 8.370 nan 0.000 0.446 77 V N 0.551 120.509 119.914 0.074 0.000 2.427 77 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 77 V C 2.155 178.373 176.094 0.207 0.000 1.051 77 V CA 2.105 64.483 62.300 0.131 0.000 1.048 77 V CB -0.474 31.385 31.823 0.061 0.000 0.666 77 V HN 0.216 nan 8.190 nan 0.000 0.456 78 A N -0.089 122.813 122.820 0.137 0.000 1.902 78 A HA -0.063 4.256 4.320 -0.003 0.000 0.217 78 A C 2.446 180.113 177.584 0.137 0.000 1.181 78 A CA 2.099 54.221 52.037 0.141 0.000 0.623 78 A CB -1.037 18.030 19.000 0.112 0.000 0.818 78 A HN 0.804 nan 8.150 nan 0.000 0.443 79 A N -1.351 121.537 122.820 0.114 0.000 1.908 79 A HA -0.146 4.173 4.320 -0.003 0.000 0.218 79 A C 2.144 179.774 177.584 0.077 0.000 1.181 79 A CA 1.785 53.870 52.037 0.080 0.000 0.627 79 A CB -0.848 18.193 19.000 0.067 0.000 0.818 79 A HN 0.787 nan 8.150 nan 0.000 0.445 80 Y N 0.708 120.999 120.300 -0.016 0.000 2.114 80 Y HA -0.195 4.354 4.550 -0.002 0.000 0.284 80 Y C 2.343 178.160 175.900 -0.139 0.000 1.143 80 Y CA 2.071 60.126 58.100 -0.075 0.000 1.135 80 Y CB -0.561 37.878 38.460 -0.035 0.000 0.980 80 Y HN 0.054 nan 8.280 nan 0.000 0.499 81 V N -0.345 119.605 119.914 0.059 0.000 2.252 81 V HA -0.386 3.732 4.120 -0.003 0.000 0.249 81 V C 2.393 178.405 176.094 -0.136 0.000 1.056 81 V CA 2.029 64.325 62.300 -0.007 0.000 1.022 81 V CB -1.156 30.819 31.823 0.254 0.000 0.641 81 V HN 0.417 nan 8.190 nan 0.000 0.445 82 V N 0.433 120.335 119.914 -0.021 0.000 2.287 82 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 82 V C 2.314 178.323 176.094 -0.142 0.000 1.053 82 V CA 2.526 64.833 62.300 0.011 0.000 1.027 82 V CB -0.824 31.039 31.823 0.067 0.000 0.646 82 V HN 0.672 nan 8.190 nan 0.000 0.447 83 D N -0.740 119.529 120.400 -0.217 0.000 2.123 83 D HA -0.207 4.431 4.640 -0.003 0.000 0.196 83 D C 2.265 178.287 176.300 -0.463 0.000 0.992 83 D CA 1.288 55.122 54.000 -0.276 0.000 0.833 83 D CB -0.063 40.592 40.800 -0.241 0.000 0.954 83 D HN 0.322 nan 8.370 nan 0.000 0.455 84 Q N -0.341 118.984 119.800 -0.792 0.000 2.119 84 Q HA -0.030 4.308 4.340 -0.003 0.000 0.201 84 Q C 2.192 177.489 176.000 -1.173 0.000 0.972 84 Q CA 1.228 56.304 55.803 -1.212 0.000 0.847 84 Q CB -0.325 27.129 28.738 -2.139 0.000 0.903 84 Q HN 0.423 nan 8.270 nan 0.000 0.433 85 A N 0.976 123.332 122.820 -0.773 0.000 1.968 85 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 85 A C 1.937 179.429 177.584 -0.155 0.000 1.169 85 A CA 0.976 52.832 52.037 -0.300 0.000 0.638 85 A CB -0.139 18.890 19.000 0.047 0.000 0.812 85 A HN 0.163 nan 8.150 nan 0.000 0.446 86 E N -0.192 119.908 120.200 -0.168 0.000 2.106 86 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 86 E C 1.861 178.391 176.600 -0.117 0.000 0.984 86 E CA 1.448 57.792 56.400 -0.094 0.000 0.806 86 E CB -0.094 29.549 29.700 -0.097 0.000 0.750 86 E HN 0.574 nan 8.360 nan 0.000 0.458 87 K N -0.591 119.688 120.400 -0.201 0.000 2.314 87 K HA 0.019 4.338 4.320 -0.003 0.000 0.198 87 K C 0.787 177.305 176.600 -0.136 0.000 1.045 87 K CA 0.983 57.168 56.287 -0.171 0.000 0.988 87 K CB 0.415 32.785 32.500 -0.216 0.000 0.783 87 K HN 0.183 nan 8.250 nan 0.000 0.484 88 G N -0.498 108.203 108.800 -0.166 0.000 2.141 88 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.195 88 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.195 88 G C -0.483 174.475 174.900 0.095 0.000 1.012 88 G CA -0.300 44.794 45.100 -0.010 0.000 0.696 88 G HN 0.276 nan 8.290 nan 0.000 0.508 89 W N 0.000 121.246 121.300 -0.089 0.000 2.388 89 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 89 W CA 0.000 57.290 57.345 -0.091 0.000 1.226 89 W CB 0.000 29.416 29.460 -0.073 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535